Decomp_barchart.ipynb

{
  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "Fpu5C7HlwV9s"
      },
      "source": [
        "This notebook provide you a way to obtain a csv file for later QSAR building"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": 9,
      "metadata": {
        "id": "oWYkkuPUiiK0"
      },
      "outputs": [],
      "source": [
        "import pandas as pd"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "GxL-9LTNiiK1"
      },
      "source": [
        "Read structure"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": 19,
      "metadata": {
        "id": "GCcE8J5XwjtB"
      },
      "outputs": [],
      "source": [
        "df = pd.read_csv('copy_dat.csv')"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": 20,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 592
        },
        "id": "60z_N6egNiSJ",
        "outputId": "6ba2bfd2-29e4-4fd7-8499-fc63ceed3813"
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
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              "     Residue   Location Internal Unnamed: 3         Unnamed: 4 van der Waals  \\\n",
              "0        NaN        NaN     Avg.  Std. Dev.  Std. Err. of Mean          Avg.   \n",
              "1    LYS   1  R LYS   1        0          0                  0             0   \n",
              "2    GLY   2  R GLY   2        0          0                  0       -0.0002   \n",
              "3    GLY   3  R GLY   3        0          0                  0       -0.0002   \n",
              "4    TYR   4  R TYR   4        0          0                  0       -0.0012   \n",
              "..       ...        ...      ...        ...                ...           ...   \n",
              "372  TRP 372  R TRP 372        0          0                  0       -0.0004   \n",
              "373  LEU 373  R LEU 373        0          0                  0       -0.0006   \n",
              "374  ASN 374  R ASN 374        0          0                  0             0   \n",
              "375  SER 375  R SER 375        0          0                  0       -0.0002   \n",
              "376  LIG 376  L LIG   1        0          0                  0      -32.6958   \n",
              "\n",
              "            Unnamed: 6         Unnamed: 7       Electrostatic  \\\n",
              "0            Std. Dev.  Std. Err. of Mean                Avg.   \n",
              "1                    0                  0              0.0118   \n",
              "2               0.0004    0.0001788854382             -0.0018   \n",
              "3               0.0004    0.0001788854382   0.006999999999999   \n",
              "4               0.0004    0.0001788854382  -0.012199999999999   \n",
              "..                 ...                ...                 ...   \n",
              "372  0.000489897948556  0.000219089023002   0.004400000000001   \n",
              "373  0.000489897948557  0.000219089023002   0.006800000000001   \n",
              "374                  0                  0              0.0084   \n",
              "375             0.0004    0.0001788854382   0.034000000000003   \n",
              "376  0.596773792990236  0.266885353663311             -14.469   \n",
              "\n",
              "            Unnamed: 9        Unnamed: 10     Polar Solvation  \\\n",
              "0            Std. Dev.  Std. Err. of Mean                Avg.   \n",
              "1    0.159985499342909  0.071547690388998  -0.009599999999995   \n",
              "2    0.005075431016177  0.002269801753456              0.0024   \n",
              "3     0.00619677335393  0.002771281292109             -0.0062   \n",
              "4    0.008207313811473  0.003670422319025              0.0176   \n",
              "..                 ...                ...                 ...   \n",
              "372  0.001356465996627  0.000606630035525              -0.005   \n",
              "373  0.001720465053411  0.000769415362468             -0.0064   \n",
              "374  0.003006659275675  0.001344618905118             -0.0082   \n",
              "375  0.017899720668209  0.008004998438475  -0.034600000000003   \n",
              "376    1.4545140769343  0.650478470051092             18.2926   \n",
              "\n",
              "           Unnamed: 12        Unnamed: 13     nonpolar        Unnamed: 15  \\\n",
              "0            Std. Dev.  Std. Err. of Mean         Avg.          Std. Dev.   \n",
              "1    0.162630378466026   0.07273051629131            0                  0   \n",
              "2    0.005314132102235  0.002376552124402            0                  0   \n",
              "3    0.005878775382679  0.002629068276025            0                  0   \n",
              "4     0.00985088828482  0.004405451168723            0                  0   \n",
              "..                 ...                ...          ...                ...   \n",
              "372   0.00109544511501  0.000489897948557            0                  0   \n",
              "373  0.001854723699099  0.000829457654133            0                  0   \n",
              "374   0.00337045990927  0.001507315494513            0                  0   \n",
              "375  0.017476841819962  0.007815881268289            0                  0   \n",
              "376   1.91012634137115   0.85423446898377  -5.07200832  0.074013218366406   \n",
              "\n",
              "           Unnamed: 16      TOTAL  Unnamed: 18  Unnamed: 19  \n",
              "0    Std. Err. of Mean        NaN          NaN          NaN  \n",
              "1                    0   0.002200     0.003487     0.001559  \n",
              "2                    0   0.000400     0.000490     0.000219  \n",
              "3                    0   0.000600     0.000800     0.000358  \n",
              "4                    0   0.004200     0.001939     0.000867  \n",
              "..                 ...        ...          ...          ...  \n",
              "372                  0  -0.001000     0.000894     0.000400  \n",
              "373                  0  -0.000200     0.000400     0.000179  \n",
              "374                  0   0.000200     0.000400     0.000179  \n",
              "375                  0  -0.000800     0.000748     0.000335  \n",
              "376  0.033099717500164 -33.944208     0.951446     0.425500  \n",
              "\n",
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              "      <th></th>\n",
              "      <th>Residue</th>\n",
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              "      <td>Std. Dev.</td>\n",
              "      <td>Std. Err. of Mean</td>\n",
              "      <td>Avg.</td>\n",
              "      <td>Std. Dev.</td>\n",
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              "      <td>Avg.</td>\n",
              "      <td>Std. Dev.</td>\n",
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              "      <th>1</th>\n",
              "      <td>LYS   1</td>\n",
              "      <td>R LYS   1</td>\n",
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              "      <td>0</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
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              "      <td>0.0118</td>\n",
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              "      <td>0.002200</td>\n",
              "      <td>0.003487</td>\n",
              "      <td>0.001559</td>\n",
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              "      <th>2</th>\n",
              "      <td>GLY   2</td>\n",
              "      <td>R GLY   2</td>\n",
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              "      <td>0</td>\n",
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              "      <td>-0.0002</td>\n",
              "      <td>0.0004</td>\n",
              "      <td>0.0001788854382</td>\n",
              "      <td>-0.0018</td>\n",
              "      <td>0.005075431016177</td>\n",
              "      <td>0.002269801753456</td>\n",
              "      <td>0.0024</td>\n",
              "      <td>0.005314132102235</td>\n",
              "      <td>0.002376552124402</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0.000400</td>\n",
              "      <td>0.000490</td>\n",
              "      <td>0.000219</td>\n",
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              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>GLY   3</td>\n",
              "      <td>R GLY   3</td>\n",
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              "      <td>0</td>\n",
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              "      <td>-0.0002</td>\n",
              "      <td>0.0004</td>\n",
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              "      <td>0.006999999999999</td>\n",
              "      <td>0.00619677335393</td>\n",
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              "      <td>-0.0062</td>\n",
              "      <td>0.005878775382679</td>\n",
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              "      <td>0</td>\n",
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              "      <td>0</td>\n",
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              "      <td>0</td>\n",
              "      <td>-0.0012</td>\n",
              "      <td>0.0004</td>\n",
              "      <td>0.0001788854382</td>\n",
              "      <td>-0.012199999999999</td>\n",
              "      <td>0.008207313811473</td>\n",
              "      <td>0.003670422319025</td>\n",
              "      <td>0.0176</td>\n",
              "      <td>0.00985088828482</td>\n",
              "      <td>0.004405451168723</td>\n",
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              "        async function convertToInteractive(key) {\n",
              "          const element = document.querySelector('#df-938583b9-8fc2-4784-8684-2a6a4cba7c7b');\n",
              "          const dataTable =\n",
              "            await google.colab.kernel.invokeFunction('convertToInteractive',\n",
              "                                                     [key], {});\n",
              "          if (!dataTable) return;\n",
              "\n",
              "          const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "            '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
              "            + ' to learn more about interactive tables.';\n",
              "          element.innerHTML = '';\n",
              "          dataTable['output_type'] = 'display_data';\n",
              "          await google.colab.output.renderOutput(dataTable, element);\n",
              "          const docLink = document.createElement('div');\n",
              "          docLink.innerHTML = docLinkHtml;\n",
              "          element.appendChild(docLink);\n",
              "        }\n",
              "      </script>\n",
              "    </div>\n",
              "  </div>\n",
              "  "
            ]
          },
          "metadata": {},
          "execution_count": 20
        }
      ],
      "source": [
        "df"
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "## We will drop any residues that has no contribution to the biding of the small molecule, which in this case is a NaN. You may want head to https://stackoverflow.com/questions/13413590/how-to-drop-rows-of-pandas-dataframe-whose-value-in-a-certain-column-is-nan for more pandas skill."
      ],
      "metadata": {
        "id": "5VfgNrXBeRSI"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "df1 = df[df.nonpolar != '0']\n",
        "df1"
      ],
      "metadata": {
        "id": "WbqisqxrfCbY",
        "outputId": "4106f774-fc4e-42b2-e80c-40991c13a145",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 1000
        }
      },
      "execution_count": 23,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "     Residue   Location Internal Unnamed: 3         Unnamed: 4  \\\n",
              "0        NaN        NaN     Avg.  Std. Dev.  Std. Err. of Mean   \n",
              "23   LEU  23  R LEU  23        0          0                  0   \n",
              "24   GLY  24  R GLY  24        0          0                  0   \n",
              "25   TRP  25  R TRP  25        0          0                  0   \n",
              "26   GLY  26  R GLY  26        0          0                  0   \n",
              "28   PHE  28  R PHE  28        0          0                  0   \n",
              "29   SER  29  R SER  29        0          0                  0   \n",
              "30   THR  30  R THR  30        0          0                  0   \n",
              "31   VAL  31  R VAL  31        0          0                  0   \n",
              "33   LEU  33  R LEU  33        0          0                  0   \n",
              "44   ALA  44  R ALA  44        0          0                  0   \n",
              "46   LYS  46  R LYS  46        0          0                  0   \n",
              "61   GLU  61  R GLU  61        0          0                  0   \n",
              "65   LEU  65  R LEU  65        0          0                  0   \n",
              "82   VAL  82  R VAL  82        0          0                  0   \n",
              "102  PHE 102  R PHE 102        0          0                  0   \n",
              "103  GLU 103  R GLU 103        0          0                  0   \n",
              "104  VAL 104  R VAL 104        0          0                  0   \n",
              "105  LEU 105  R LEU 105        0          0                  0   \n",
              "106  GLY 106  R GLY 106        0          0                  0   \n",
              "107  HIE 107  R HIE 107        0          0                  0   \n",
              "108  HIE 108  R HIE 108        0          0                  0   \n",
              "111  LYS 111  R LYS 111        0          0                  0   \n",
              "154  GLU 154  R GLU 154        0          0                  0   \n",
              "157  LEU 157  R LEU 157        0          0                  0   \n",
              "160  VAL 160  R VAL 160        0          0                  0   \n",
              "164  TYR 164  R TYR 164        0          0                  0   \n",
              "165  ILE 165  R ILE 165        0          0                  0   \n",
              "168  LEU 168  R LEU 168        0          0                  0   \n",
              "188  VAL 188  R VAL 188        0          0                  0   \n",
              "216  ALA 216  R ALA 216        0          0                  0   \n",
              "217  ASP 217  R ASP 217        0          0                  0   \n",
              "218  LEU 218  R LEU 218        0          0                  0   \n",
              "376  LIG 376  L LIG   1        0          0                  0   \n",
              "\n",
              "          van der Waals         Unnamed: 6         Unnamed: 7  \\\n",
              "0                  Avg.          Std. Dev.  Std. Err. of Mean   \n",
              "23              -3.0172  0.292716518153662  0.130906806545728   \n",
              "24               -1.309  0.165373516622221  0.073957284969095   \n",
              "25              -1.0208  0.223003497730416  0.099730196029086   \n",
              "26               -0.316  0.165750414780778  0.074125838949721   \n",
              "28              -0.1048   0.03977637489767  0.017788535633941   \n",
              "29              -0.7548  0.023224125387191  0.010386144616748   \n",
              "30              -0.4934  0.138333799196003  0.061864755717614   \n",
              "31              -2.2724  0.201214909984329  0.089986043362292   \n",
              "33   -0.236800000000001  0.042030465141371  0.018796595436408   \n",
              "44              -0.7832  0.203822864271897  0.091152355976135   \n",
              "46              -0.9322  0.223361053006114  0.099890099609521   \n",
              "61              -0.2642  0.071182582139173  0.031833818495431   \n",
              "65              -0.1122  0.024604064704841  0.011003272240565   \n",
              "82              -0.7218  0.119013276570306  0.053224355327237   \n",
              "102             -1.7206  0.139555866949404  0.062411281031557   \n",
              "103              -0.313  0.166083111724221   0.07427462554601   \n",
              "104             -1.0828  0.174966739696434  0.078247504752548   \n",
              "105              -1.353  0.462723675642386  0.206936318706988   \n",
              "106             -2.2034  0.222137434936123  0.099342880972922   \n",
              "107             -2.6418  0.305122532763478  0.136454944945209   \n",
              "108             -1.6424  0.263503017060527  0.117842131684725   \n",
              "111               -0.14  0.020159365069367  0.009015542135668   \n",
              "154             -0.4972   0.08609622523665  0.038503402447057   \n",
              "157             -2.2046  0.258421825703637  0.115569753828587   \n",
              "160             -0.4698  0.115034603489558  0.051445038633477   \n",
              "164             -0.4582  0.108964948492623  0.048730606398854   \n",
              "165             -0.3966  0.080755433253744  0.036114927661564   \n",
              "168             -0.3244  0.053611938968853  0.023975987987985   \n",
              "188             -0.1304  0.098745329003452   0.04416025362246   \n",
              "216              -0.744  0.022351733713516  0.009995999199679   \n",
              "217              -0.921  0.138156433074975  0.061785435176909   \n",
              "218             -0.1162  0.034008234297005  0.015208944736569   \n",
              "376            -32.6958  0.596773792990236  0.266885353663311   \n",
              "\n",
              "          Electrostatic         Unnamed: 9        Unnamed: 10  \\\n",
              "0                  Avg.          Std. Dev.  Std. Err. of Mean   \n",
              "23   -0.321199999999999  0.139247118462102  0.062273204510445   \n",
              "24   -0.210199999999998  0.210332498677689   0.09406355298414   \n",
              "25    0.195600000000005  0.204531269003048  0.091469164203022   \n",
              "26    0.150399999999999  0.114295406731857  0.051114459793684   \n",
              "28    0.145199999999997  0.024587801853768  0.010995999272464   \n",
              "29   -0.936799999999997  0.314991682429869  0.140868562852043   \n",
              "30              -0.0536  0.066207552439279  0.029608917575622   \n",
              "31   -0.077800000000001  0.036679149390357  0.016403414278742   \n",
              "33   -0.227800000000002  0.025095019426177  0.011222833866722   \n",
              "44               -0.222  0.055853379485933  0.024978390660728   \n",
              "46    -5.20220000000001   1.22934167748434  0.549778311685719   \n",
              "61               1.1486  0.509895910946538  0.228032383665128   \n",
              "65    0.031599999999995  0.017533967035442  0.007841428441298   \n",
              "82               0.2492  0.074305854412692  0.033230588318596   \n",
              "102  -0.453399999999999  0.077636589312001  0.034720138248574   \n",
              "103   -1.28980000000001  0.566586410002926  0.253385145578822   \n",
              "104             -1.3116  0.289729943222995  0.129571169632754   \n",
              "105             -1.7456  0.828954184499962  0.370719581354963   \n",
              "106              -1.127  0.508157062334083  0.227254746925121   \n",
              "107  -0.033400000000003  0.365028546828878  0.163245728887467   \n",
              "108   0.535999999999998  0.040204477362605  0.017979988876527   \n",
              "111              0.4502  0.266775111282893  0.119305456706724   \n",
              "154               -2.01  0.446931314633466  0.199873760158755   \n",
              "157   0.005000000000001  0.031711196760767  0.014181678320989   \n",
              "160             -0.0898  0.086566506224984  0.038713718498745   \n",
              "164  -0.190199999999999  0.157310393807912  0.070351346824351   \n",
              "165  -0.066799999999998  0.040479130425439  0.018102817460272   \n",
              "168  -0.222600000000003  0.033230106831008  0.014860955554743   \n",
              "188   0.149400000000003   0.05216358883359  0.023328266116451   \n",
              "216             -0.2512  0.177855446922494  0.079539373897461   \n",
              "217  -0.076599999999999  0.738802707087624  0.330402615001758   \n",
              "218  -0.064000000000004  0.087731408286885  0.039234678538253   \n",
              "376             -14.469    1.4545140769343  0.650478470051092   \n",
              "\n",
              "        Polar Solvation        Unnamed: 12        Unnamed: 13     nonpolar  \\\n",
              "0                  Avg.          Std. Dev.  Std. Err. of Mean         Avg.   \n",
              "23               1.1942  0.447245972592264  0.200014479475862   -0.3573936   \n",
              "24               0.2322  0.086100871075733  0.038505480129457  -0.13574016   \n",
              "25               0.6178  0.286347620908573  0.128058549109382  -0.10670688   \n",
              "26                0.037  0.040189550880795  0.017973313550929   -0.0726336   \n",
              "28              -0.0742  0.032529371343449  0.014547577117857  -0.00019152   \n",
              "29               1.3846  0.325307608272538  0.145481985139054  -0.11112048   \n",
              "30              -0.1498  0.103400967113466  0.046242318280986  -0.00330336   \n",
              "31                0.085  0.046699036392628  0.020884443971531  -0.34388064   \n",
              "33                0.171  0.031451550041294  0.014065560778014  -0.00057312   \n",
              "44               0.2596  0.050480095087074   0.02257538482507  -0.07290576   \n",
              "46               4.3628  0.781593858727155  0.349539399782057    -0.155628   \n",
              "61              -0.6786  0.354872709573447  0.158703900393153  -0.00594432   \n",
              "65              -0.0346  0.013139254164525  0.005876053097105  -0.00640368   \n",
              "82              -0.1362  0.077082812610854  0.034472481778949  -0.05204592   \n",
              "102              0.1104  0.109675156712904  0.049048221170599  -0.12302208   \n",
              "103              1.3652  0.390181701262373  0.174494561519836  -0.01613088   \n",
              "104               0.667  0.209254868521619  0.093581622127424  -0.02166192   \n",
              "105              0.8814  0.217388684158123  0.097219175063359  -0.05898528   \n",
              "106               2.254  0.429366975907556  0.192018749084562  -0.15864048   \n",
              "107              2.0048   0.35487766906358  0.158706118344568  -0.21083472   \n",
              "108              0.2898  0.135558695774192  0.060623691738462  -0.23510592   \n",
              "111  -0.503599999999997  0.293794894441686  0.131389071082797  -0.00152928   \n",
              "154              2.8818  0.452915179697036  0.202549825968821  -0.10144944   \n",
              "157             -0.0124  0.029506609429075   0.01319575689379  -0.29522736   \n",
              "160               0.131  0.061040969848127  0.027298351598586  -0.00876096   \n",
              "164                0.37  0.206606873070573  0.092397402560894  -0.03085056   \n",
              "165              0.1088  0.040171631781644   0.01796529988617  -0.03360816   \n",
              "168              0.2146  0.032327078432794  0.014457108977939  -0.02689488   \n",
              "188              -0.125  0.060292619780534  0.026963679274164   -0.0110736   \n",
              "216              0.0336  0.107276465266153  0.047975493744202  -0.05678784   \n",
              "217   0.144399999999999  0.529346238297773  0.236730834493525    -0.119772   \n",
              "218              0.2228  0.110524929314612  0.049428251031166  -0.00324864   \n",
              "376             18.2926   1.91012634137115   0.85423446898377  -5.07200832   \n",
              "\n",
              "           Unnamed: 15        Unnamed: 16      TOTAL  Unnamed: 18  Unnamed: 19  \n",
              "0            Std. Dev.  Std. Err. of Mean        NaN          NaN          NaN  \n",
              "23   0.031247544439075  0.013974326699144  -2.501594     0.512986     0.229414  \n",
              "24   0.024384286420365  0.010904984403752  -1.422740     0.291489     0.130358  \n",
              "25   0.016868069646335  0.007543630075681  -0.314107     0.231786     0.103658  \n",
              "26   0.019134395216991  0.008557161682708  -0.201234     0.231177     0.103385  \n",
              "28          0.00038304   0.00017130069562  -0.033992     0.031734     0.014192  \n",
              "29   0.017884976578839  0.007998404681255  -0.418120     0.307689     0.137603  \n",
              "30     0.0033472966487   0.00149695656947  -0.700103     0.099589     0.044538  \n",
              "31   0.016515039390036  0.007385750145441  -2.609081     0.253491     0.113365  \n",
              "33          0.00114624  0.000512614111706  -0.294173     0.071262     0.031870  \n",
              "44   0.012607945800899  0.005638444773489  -0.818506     0.236939     0.105962  \n",
              "46   0.028363544056129  0.012684562518463  -1.927228     0.779030     0.348393  \n",
              "61   0.004989089012796  0.002231188435682   0.199856     0.224857     0.100559  \n",
              "65   0.005602197068437  0.002505378693675  -0.121604     0.025754     0.011518  \n",
              "82   0.022342583382805  0.009991907047382  -0.660846     0.096546     0.043177  \n",
              "102  0.015470604061949  0.006918664467101  -2.186622     0.170393     0.076202  \n",
              "103   0.01042102898689  0.004660425842036  -0.253731     0.140991     0.063053  \n",
              "104  0.012067716876758  0.005396847053931  -1.749062     0.405008     0.181125  \n",
              "105  0.025223003416279  0.011280070047102  -2.276185     0.605291     0.270695  \n",
              "106  0.016334645950543  0.007305075746761  -1.235040     0.514094     0.229910  \n",
              "107  0.017019108098652     0.007611176525  -0.881235     0.442860     0.198053  \n",
              "108  0.018914936141621  0.008459016600546  -1.051706     0.210269     0.094035  \n",
              "111  0.001872977836922  0.000837621152742  -0.194929     0.051184     0.022890  \n",
              "154  0.024975428828318  0.011169351325466   0.273151     0.098595     0.044093  \n",
              "157  0.020102502326387   0.00899011234393  -2.507227     0.270786     0.121099  \n",
              "160  0.010726887953102  0.004797210130032  -0.437361     0.141400     0.063236  \n",
              "164  0.011083760914347  0.004956808570167  -0.309251     0.083683     0.037424  \n",
              "165  0.014689699242885  0.006569433215223  -0.388208     0.085518     0.038245  \n",
              "168   0.00440328972583  0.001969211030316  -0.359295     0.069239     0.030965  \n",
              "188          0.0221472  0.009904528942257  -0.117074     0.134990     0.060369  \n",
              "216   0.02638457752867  0.011799541782344  -1.018388     0.119091     0.053259  \n",
              "217  0.013723284616738  0.006137239455521  -0.972972     0.373887     0.167208  \n",
              "218  0.004507120408243  0.002015645523122   0.039351     0.020841     0.009320  \n",
              "376  0.074013218366406  0.033099717500164 -33.944208     0.951446     0.425500  "
            ],
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              "\n",
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              "    <div class=\"colab-df-container\">\n",
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              "<table border=\"1\" class=\"dataframe\">\n",
              "  <thead>\n",
              "    <tr style=\"text-align: right;\">\n",
              "      <th></th>\n",
              "      <th>Residue</th>\n",
              "      <th>Location</th>\n",
              "      <th>Internal</th>\n",
              "      <th>Unnamed: 3</th>\n",
              "      <th>Unnamed: 4</th>\n",
              "      <th>van der Waals</th>\n",
              "      <th>Unnamed: 6</th>\n",
              "      <th>Unnamed: 7</th>\n",
              "      <th>Electrostatic</th>\n",
              "      <th>Unnamed: 9</th>\n",
              "      <th>Unnamed: 10</th>\n",
              "      <th>Polar Solvation</th>\n",
              "      <th>Unnamed: 12</th>\n",
              "      <th>Unnamed: 13</th>\n",
              "      <th>nonpolar</th>\n",
              "      <th>Unnamed: 15</th>\n",
              "      <th>Unnamed: 16</th>\n",
              "      <th>TOTAL</th>\n",
              "      <th>Unnamed: 18</th>\n",
              "      <th>Unnamed: 19</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>0</th>\n",
              "      <td>NaN</td>\n",
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              "      <td>Std. Dev.</td>\n",
              "      <td>Std. Err. of Mean</td>\n",
              "      <td>Avg.</td>\n",
              "      <td>Std. Dev.</td>\n",
              "      <td>Std. Err. of Mean</td>\n",
              "      <td>Avg.</td>\n",
              "      <td>Std. Dev.</td>\n",
              "      <td>Std. Err. of Mean</td>\n",
              "      <td>Avg.</td>\n",
              "      <td>Std. Dev.</td>\n",
              "      <td>Std. Err. of Mean</td>\n",
              "      <td>Avg.</td>\n",
              "      <td>Std. Dev.</td>\n",
              "      <td>Std. Err. of Mean</td>\n",
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              "    <tr>\n",
              "      <th>23</th>\n",
              "      <td>LEU  23</td>\n",
              "      <td>R LEU  23</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-3.0172</td>\n",
              "      <td>0.292716518153662</td>\n",
              "      <td>0.130906806545728</td>\n",
              "      <td>-0.321199999999999</td>\n",
              "      <td>0.139247118462102</td>\n",
              "      <td>0.062273204510445</td>\n",
              "      <td>1.1942</td>\n",
              "      <td>0.447245972592264</td>\n",
              "      <td>0.200014479475862</td>\n",
              "      <td>-0.3573936</td>\n",
              "      <td>0.031247544439075</td>\n",
              "      <td>0.013974326699144</td>\n",
              "      <td>-2.501594</td>\n",
              "      <td>0.512986</td>\n",
              "      <td>0.229414</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>24</th>\n",
              "      <td>GLY  24</td>\n",
              "      <td>R GLY  24</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-1.309</td>\n",
              "      <td>0.165373516622221</td>\n",
              "      <td>0.073957284969095</td>\n",
              "      <td>-0.210199999999998</td>\n",
              "      <td>0.210332498677689</td>\n",
              "      <td>0.09406355298414</td>\n",
              "      <td>0.2322</td>\n",
              "      <td>0.086100871075733</td>\n",
              "      <td>0.038505480129457</td>\n",
              "      <td>-0.13574016</td>\n",
              "      <td>0.024384286420365</td>\n",
              "      <td>0.010904984403752</td>\n",
              "      <td>-1.422740</td>\n",
              "      <td>0.291489</td>\n",
              "      <td>0.130358</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>25</th>\n",
              "      <td>TRP  25</td>\n",
              "      <td>R TRP  25</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-1.0208</td>\n",
              "      <td>0.223003497730416</td>\n",
              "      <td>0.099730196029086</td>\n",
              "      <td>0.195600000000005</td>\n",
              "      <td>0.204531269003048</td>\n",
              "      <td>0.091469164203022</td>\n",
              "      <td>0.6178</td>\n",
              "      <td>0.286347620908573</td>\n",
              "      <td>0.128058549109382</td>\n",
              "      <td>-0.10670688</td>\n",
              "      <td>0.016868069646335</td>\n",
              "      <td>0.007543630075681</td>\n",
              "      <td>-0.314107</td>\n",
              "      <td>0.231786</td>\n",
              "      <td>0.103658</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>26</th>\n",
              "      <td>GLY  26</td>\n",
              "      <td>R GLY  26</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.316</td>\n",
              "      <td>0.165750414780778</td>\n",
              "      <td>0.074125838949721</td>\n",
              "      <td>0.150399999999999</td>\n",
              "      <td>0.114295406731857</td>\n",
              "      <td>0.051114459793684</td>\n",
              "      <td>0.037</td>\n",
              "      <td>0.040189550880795</td>\n",
              "      <td>0.017973313550929</td>\n",
              "      <td>-0.0726336</td>\n",
              "      <td>0.019134395216991</td>\n",
              "      <td>0.008557161682708</td>\n",
              "      <td>-0.201234</td>\n",
              "      <td>0.231177</td>\n",
              "      <td>0.103385</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>28</th>\n",
              "      <td>PHE  28</td>\n",
              "      <td>R PHE  28</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.1048</td>\n",
              "      <td>0.03977637489767</td>\n",
              "      <td>0.017788535633941</td>\n",
              "      <td>0.145199999999997</td>\n",
              "      <td>0.024587801853768</td>\n",
              "      <td>0.010995999272464</td>\n",
              "      <td>-0.0742</td>\n",
              "      <td>0.032529371343449</td>\n",
              "      <td>0.014547577117857</td>\n",
              "      <td>-0.00019152</td>\n",
              "      <td>0.00038304</td>\n",
              "      <td>0.00017130069562</td>\n",
              "      <td>-0.033992</td>\n",
              "      <td>0.031734</td>\n",
              "      <td>0.014192</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>29</th>\n",
              "      <td>SER  29</td>\n",
              "      <td>R SER  29</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.7548</td>\n",
              "      <td>0.023224125387191</td>\n",
              "      <td>0.010386144616748</td>\n",
              "      <td>-0.936799999999997</td>\n",
              "      <td>0.314991682429869</td>\n",
              "      <td>0.140868562852043</td>\n",
              "      <td>1.3846</td>\n",
              "      <td>0.325307608272538</td>\n",
              "      <td>0.145481985139054</td>\n",
              "      <td>-0.11112048</td>\n",
              "      <td>0.017884976578839</td>\n",
              "      <td>0.007998404681255</td>\n",
              "      <td>-0.418120</td>\n",
              "      <td>0.307689</td>\n",
              "      <td>0.137603</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>30</th>\n",
              "      <td>THR  30</td>\n",
              "      <td>R THR  30</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.4934</td>\n",
              "      <td>0.138333799196003</td>\n",
              "      <td>0.061864755717614</td>\n",
              "      <td>-0.0536</td>\n",
              "      <td>0.066207552439279</td>\n",
              "      <td>0.029608917575622</td>\n",
              "      <td>-0.1498</td>\n",
              "      <td>0.103400967113466</td>\n",
              "      <td>0.046242318280986</td>\n",
              "      <td>-0.00330336</td>\n",
              "      <td>0.0033472966487</td>\n",
              "      <td>0.00149695656947</td>\n",
              "      <td>-0.700103</td>\n",
              "      <td>0.099589</td>\n",
              "      <td>0.044538</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>31</th>\n",
              "      <td>VAL  31</td>\n",
              "      <td>R VAL  31</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-2.2724</td>\n",
              "      <td>0.201214909984329</td>\n",
              "      <td>0.089986043362292</td>\n",
              "      <td>-0.077800000000001</td>\n",
              "      <td>0.036679149390357</td>\n",
              "      <td>0.016403414278742</td>\n",
              "      <td>0.085</td>\n",
              "      <td>0.046699036392628</td>\n",
              "      <td>0.020884443971531</td>\n",
              "      <td>-0.34388064</td>\n",
              "      <td>0.016515039390036</td>\n",
              "      <td>0.007385750145441</td>\n",
              "      <td>-2.609081</td>\n",
              "      <td>0.253491</td>\n",
              "      <td>0.113365</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>33</th>\n",
              "      <td>LEU  33</td>\n",
              "      <td>R LEU  33</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.236800000000001</td>\n",
              "      <td>0.042030465141371</td>\n",
              "      <td>0.018796595436408</td>\n",
              "      <td>-0.227800000000002</td>\n",
              "      <td>0.025095019426177</td>\n",
              "      <td>0.011222833866722</td>\n",
              "      <td>0.171</td>\n",
              "      <td>0.031451550041294</td>\n",
              "      <td>0.014065560778014</td>\n",
              "      <td>-0.00057312</td>\n",
              "      <td>0.00114624</td>\n",
              "      <td>0.000512614111706</td>\n",
              "      <td>-0.294173</td>\n",
              "      <td>0.071262</td>\n",
              "      <td>0.031870</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>44</th>\n",
              "      <td>ALA  44</td>\n",
              "      <td>R ALA  44</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.7832</td>\n",
              "      <td>0.203822864271897</td>\n",
              "      <td>0.091152355976135</td>\n",
              "      <td>-0.222</td>\n",
              "      <td>0.055853379485933</td>\n",
              "      <td>0.024978390660728</td>\n",
              "      <td>0.2596</td>\n",
              "      <td>0.050480095087074</td>\n",
              "      <td>0.02257538482507</td>\n",
              "      <td>-0.07290576</td>\n",
              "      <td>0.012607945800899</td>\n",
              "      <td>0.005638444773489</td>\n",
              "      <td>-0.818506</td>\n",
              "      <td>0.236939</td>\n",
              "      <td>0.105962</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>46</th>\n",
              "      <td>LYS  46</td>\n",
              "      <td>R LYS  46</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.9322</td>\n",
              "      <td>0.223361053006114</td>\n",
              "      <td>0.099890099609521</td>\n",
              "      <td>-5.20220000000001</td>\n",
              "      <td>1.22934167748434</td>\n",
              "      <td>0.549778311685719</td>\n",
              "      <td>4.3628</td>\n",
              "      <td>0.781593858727155</td>\n",
              "      <td>0.349539399782057</td>\n",
              "      <td>-0.155628</td>\n",
              "      <td>0.028363544056129</td>\n",
              "      <td>0.012684562518463</td>\n",
              "      <td>-1.927228</td>\n",
              "      <td>0.779030</td>\n",
              "      <td>0.348393</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>61</th>\n",
              "      <td>GLU  61</td>\n",
              "      <td>R GLU  61</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.2642</td>\n",
              "      <td>0.071182582139173</td>\n",
              "      <td>0.031833818495431</td>\n",
              "      <td>1.1486</td>\n",
              "      <td>0.509895910946538</td>\n",
              "      <td>0.228032383665128</td>\n",
              "      <td>-0.6786</td>\n",
              "      <td>0.354872709573447</td>\n",
              "      <td>0.158703900393153</td>\n",
              "      <td>-0.00594432</td>\n",
              "      <td>0.004989089012796</td>\n",
              "      <td>0.002231188435682</td>\n",
              "      <td>0.199856</td>\n",
              "      <td>0.224857</td>\n",
              "      <td>0.100559</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>65</th>\n",
              "      <td>LEU  65</td>\n",
              "      <td>R LEU  65</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.1122</td>\n",
              "      <td>0.024604064704841</td>\n",
              "      <td>0.011003272240565</td>\n",
              "      <td>0.031599999999995</td>\n",
              "      <td>0.017533967035442</td>\n",
              "      <td>0.007841428441298</td>\n",
              "      <td>-0.0346</td>\n",
              "      <td>0.013139254164525</td>\n",
              "      <td>0.005876053097105</td>\n",
              "      <td>-0.00640368</td>\n",
              "      <td>0.005602197068437</td>\n",
              "      <td>0.002505378693675</td>\n",
              "      <td>-0.121604</td>\n",
              "      <td>0.025754</td>\n",
              "      <td>0.011518</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>82</th>\n",
              "      <td>VAL  82</td>\n",
              "      <td>R VAL  82</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.7218</td>\n",
              "      <td>0.119013276570306</td>\n",
              "      <td>0.053224355327237</td>\n",
              "      <td>0.2492</td>\n",
              "      <td>0.074305854412692</td>\n",
              "      <td>0.033230588318596</td>\n",
              "      <td>-0.1362</td>\n",
              "      <td>0.077082812610854</td>\n",
              "      <td>0.034472481778949</td>\n",
              "      <td>-0.05204592</td>\n",
              "      <td>0.022342583382805</td>\n",
              "      <td>0.009991907047382</td>\n",
              "      <td>-0.660846</td>\n",
              "      <td>0.096546</td>\n",
              "      <td>0.043177</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>102</th>\n",
              "      <td>PHE 102</td>\n",
              "      <td>R PHE 102</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-1.7206</td>\n",
              "      <td>0.139555866949404</td>\n",
              "      <td>0.062411281031557</td>\n",
              "      <td>-0.453399999999999</td>\n",
              "      <td>0.077636589312001</td>\n",
              "      <td>0.034720138248574</td>\n",
              "      <td>0.1104</td>\n",
              "      <td>0.109675156712904</td>\n",
              "      <td>0.049048221170599</td>\n",
              "      <td>-0.12302208</td>\n",
              "      <td>0.015470604061949</td>\n",
              "      <td>0.006918664467101</td>\n",
              "      <td>-2.186622</td>\n",
              "      <td>0.170393</td>\n",
              "      <td>0.076202</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>103</th>\n",
              "      <td>GLU 103</td>\n",
              "      <td>R GLU 103</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.313</td>\n",
              "      <td>0.166083111724221</td>\n",
              "      <td>0.07427462554601</td>\n",
              "      <td>-1.28980000000001</td>\n",
              "      <td>0.566586410002926</td>\n",
              "      <td>0.253385145578822</td>\n",
              "      <td>1.3652</td>\n",
              "      <td>0.390181701262373</td>\n",
              "      <td>0.174494561519836</td>\n",
              "      <td>-0.01613088</td>\n",
              "      <td>0.01042102898689</td>\n",
              "      <td>0.004660425842036</td>\n",
              "      <td>-0.253731</td>\n",
              "      <td>0.140991</td>\n",
              "      <td>0.063053</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>104</th>\n",
              "      <td>VAL 104</td>\n",
              "      <td>R VAL 104</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-1.0828</td>\n",
              "      <td>0.174966739696434</td>\n",
              "      <td>0.078247504752548</td>\n",
              "      <td>-1.3116</td>\n",
              "      <td>0.289729943222995</td>\n",
              "      <td>0.129571169632754</td>\n",
              "      <td>0.667</td>\n",
              "      <td>0.209254868521619</td>\n",
              "      <td>0.093581622127424</td>\n",
              "      <td>-0.02166192</td>\n",
              "      <td>0.012067716876758</td>\n",
              "      <td>0.005396847053931</td>\n",
              "      <td>-1.749062</td>\n",
              "      <td>0.405008</td>\n",
              "      <td>0.181125</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>105</th>\n",
              "      <td>LEU 105</td>\n",
              "      <td>R LEU 105</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-1.353</td>\n",
              "      <td>0.462723675642386</td>\n",
              "      <td>0.206936318706988</td>\n",
              "      <td>-1.7456</td>\n",
              "      <td>0.828954184499962</td>\n",
              "      <td>0.370719581354963</td>\n",
              "      <td>0.8814</td>\n",
              "      <td>0.217388684158123</td>\n",
              "      <td>0.097219175063359</td>\n",
              "      <td>-0.05898528</td>\n",
              "      <td>0.025223003416279</td>\n",
              "      <td>0.011280070047102</td>\n",
              "      <td>-2.276185</td>\n",
              "      <td>0.605291</td>\n",
              "      <td>0.270695</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>106</th>\n",
              "      <td>GLY 106</td>\n",
              "      <td>R GLY 106</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-2.2034</td>\n",
              "      <td>0.222137434936123</td>\n",
              "      <td>0.099342880972922</td>\n",
              "      <td>-1.127</td>\n",
              "      <td>0.508157062334083</td>\n",
              "      <td>0.227254746925121</td>\n",
              "      <td>2.254</td>\n",
              "      <td>0.429366975907556</td>\n",
              "      <td>0.192018749084562</td>\n",
              "      <td>-0.15864048</td>\n",
              "      <td>0.016334645950543</td>\n",
              "      <td>0.007305075746761</td>\n",
              "      <td>-1.235040</td>\n",
              "      <td>0.514094</td>\n",
              "      <td>0.229910</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>107</th>\n",
              "      <td>HIE 107</td>\n",
              "      <td>R HIE 107</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-2.6418</td>\n",
              "      <td>0.305122532763478</td>\n",
              "      <td>0.136454944945209</td>\n",
              "      <td>-0.033400000000003</td>\n",
              "      <td>0.365028546828878</td>\n",
              "      <td>0.163245728887467</td>\n",
              "      <td>2.0048</td>\n",
              "      <td>0.35487766906358</td>\n",
              "      <td>0.158706118344568</td>\n",
              "      <td>-0.21083472</td>\n",
              "      <td>0.017019108098652</td>\n",
              "      <td>0.007611176525</td>\n",
              "      <td>-0.881235</td>\n",
              "      <td>0.442860</td>\n",
              "      <td>0.198053</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>108</th>\n",
              "      <td>HIE 108</td>\n",
              "      <td>R HIE 108</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-1.6424</td>\n",
              "      <td>0.263503017060527</td>\n",
              "      <td>0.117842131684725</td>\n",
              "      <td>0.535999999999998</td>\n",
              "      <td>0.040204477362605</td>\n",
              "      <td>0.017979988876527</td>\n",
              "      <td>0.2898</td>\n",
              "      <td>0.135558695774192</td>\n",
              "      <td>0.060623691738462</td>\n",
              "      <td>-0.23510592</td>\n",
              "      <td>0.018914936141621</td>\n",
              "      <td>0.008459016600546</td>\n",
              "      <td>-1.051706</td>\n",
              "      <td>0.210269</td>\n",
              "      <td>0.094035</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>111</th>\n",
              "      <td>LYS 111</td>\n",
              "      <td>R LYS 111</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.14</td>\n",
              "      <td>0.020159365069367</td>\n",
              "      <td>0.009015542135668</td>\n",
              "      <td>0.4502</td>\n",
              "      <td>0.266775111282893</td>\n",
              "      <td>0.119305456706724</td>\n",
              "      <td>-0.503599999999997</td>\n",
              "      <td>0.293794894441686</td>\n",
              "      <td>0.131389071082797</td>\n",
              "      <td>-0.00152928</td>\n",
              "      <td>0.001872977836922</td>\n",
              "      <td>0.000837621152742</td>\n",
              "      <td>-0.194929</td>\n",
              "      <td>0.051184</td>\n",
              "      <td>0.022890</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>154</th>\n",
              "      <td>GLU 154</td>\n",
              "      <td>R GLU 154</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.4972</td>\n",
              "      <td>0.08609622523665</td>\n",
              "      <td>0.038503402447057</td>\n",
              "      <td>-2.01</td>\n",
              "      <td>0.446931314633466</td>\n",
              "      <td>0.199873760158755</td>\n",
              "      <td>2.8818</td>\n",
              "      <td>0.452915179697036</td>\n",
              "      <td>0.202549825968821</td>\n",
              "      <td>-0.10144944</td>\n",
              "      <td>0.024975428828318</td>\n",
              "      <td>0.011169351325466</td>\n",
              "      <td>0.273151</td>\n",
              "      <td>0.098595</td>\n",
              "      <td>0.044093</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>157</th>\n",
              "      <td>LEU 157</td>\n",
              "      <td>R LEU 157</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-2.2046</td>\n",
              "      <td>0.258421825703637</td>\n",
              "      <td>0.115569753828587</td>\n",
              "      <td>0.005000000000001</td>\n",
              "      <td>0.031711196760767</td>\n",
              "      <td>0.014181678320989</td>\n",
              "      <td>-0.0124</td>\n",
              "      <td>0.029506609429075</td>\n",
              "      <td>0.01319575689379</td>\n",
              "      <td>-0.29522736</td>\n",
              "      <td>0.020102502326387</td>\n",
              "      <td>0.00899011234393</td>\n",
              "      <td>-2.507227</td>\n",
              "      <td>0.270786</td>\n",
              "      <td>0.121099</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>160</th>\n",
              "      <td>VAL 160</td>\n",
              "      <td>R VAL 160</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.4698</td>\n",
              "      <td>0.115034603489558</td>\n",
              "      <td>0.051445038633477</td>\n",
              "      <td>-0.0898</td>\n",
              "      <td>0.086566506224984</td>\n",
              "      <td>0.038713718498745</td>\n",
              "      <td>0.131</td>\n",
              "      <td>0.061040969848127</td>\n",
              "      <td>0.027298351598586</td>\n",
              "      <td>-0.00876096</td>\n",
              "      <td>0.010726887953102</td>\n",
              "      <td>0.004797210130032</td>\n",
              "      <td>-0.437361</td>\n",
              "      <td>0.141400</td>\n",
              "      <td>0.063236</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>164</th>\n",
              "      <td>TYR 164</td>\n",
              "      <td>R TYR 164</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.4582</td>\n",
              "      <td>0.108964948492623</td>\n",
              "      <td>0.048730606398854</td>\n",
              "      <td>-0.190199999999999</td>\n",
              "      <td>0.157310393807912</td>\n",
              "      <td>0.070351346824351</td>\n",
              "      <td>0.37</td>\n",
              "      <td>0.206606873070573</td>\n",
              "      <td>0.092397402560894</td>\n",
              "      <td>-0.03085056</td>\n",
              "      <td>0.011083760914347</td>\n",
              "      <td>0.004956808570167</td>\n",
              "      <td>-0.309251</td>\n",
              "      <td>0.083683</td>\n",
              "      <td>0.037424</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>165</th>\n",
              "      <td>ILE 165</td>\n",
              "      <td>R ILE 165</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.3966</td>\n",
              "      <td>0.080755433253744</td>\n",
              "      <td>0.036114927661564</td>\n",
              "      <td>-0.066799999999998</td>\n",
              "      <td>0.040479130425439</td>\n",
              "      <td>0.018102817460272</td>\n",
              "      <td>0.1088</td>\n",
              "      <td>0.040171631781644</td>\n",
              "      <td>0.01796529988617</td>\n",
              "      <td>-0.03360816</td>\n",
              "      <td>0.014689699242885</td>\n",
              "      <td>0.006569433215223</td>\n",
              "      <td>-0.388208</td>\n",
              "      <td>0.085518</td>\n",
              "      <td>0.038245</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>168</th>\n",
              "      <td>LEU 168</td>\n",
              "      <td>R LEU 168</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.3244</td>\n",
              "      <td>0.053611938968853</td>\n",
              "      <td>0.023975987987985</td>\n",
              "      <td>-0.222600000000003</td>\n",
              "      <td>0.033230106831008</td>\n",
              "      <td>0.014860955554743</td>\n",
              "      <td>0.2146</td>\n",
              "      <td>0.032327078432794</td>\n",
              "      <td>0.014457108977939</td>\n",
              "      <td>-0.02689488</td>\n",
              "      <td>0.00440328972583</td>\n",
              "      <td>0.001969211030316</td>\n",
              "      <td>-0.359295</td>\n",
              "      <td>0.069239</td>\n",
              "      <td>0.030965</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>188</th>\n",
              "      <td>VAL 188</td>\n",
              "      <td>R VAL 188</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.1304</td>\n",
              "      <td>0.098745329003452</td>\n",
              "      <td>0.04416025362246</td>\n",
              "      <td>0.149400000000003</td>\n",
              "      <td>0.05216358883359</td>\n",
              "      <td>0.023328266116451</td>\n",
              "      <td>-0.125</td>\n",
              "      <td>0.060292619780534</td>\n",
              "      <td>0.026963679274164</td>\n",
              "      <td>-0.0110736</td>\n",
              "      <td>0.0221472</td>\n",
              "      <td>0.009904528942257</td>\n",
              "      <td>-0.117074</td>\n",
              "      <td>0.134990</td>\n",
              "      <td>0.060369</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>216</th>\n",
              "      <td>ALA 216</td>\n",
              "      <td>R ALA 216</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.744</td>\n",
              "      <td>0.022351733713516</td>\n",
              "      <td>0.009995999199679</td>\n",
              "      <td>-0.2512</td>\n",
              "      <td>0.177855446922494</td>\n",
              "      <td>0.079539373897461</td>\n",
              "      <td>0.0336</td>\n",
              "      <td>0.107276465266153</td>\n",
              "      <td>0.047975493744202</td>\n",
              "      <td>-0.05678784</td>\n",
              "      <td>0.02638457752867</td>\n",
              "      <td>0.011799541782344</td>\n",
              "      <td>-1.018388</td>\n",
              "      <td>0.119091</td>\n",
              "      <td>0.053259</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>217</th>\n",
              "      <td>ASP 217</td>\n",
              "      <td>R ASP 217</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.921</td>\n",
              "      <td>0.138156433074975</td>\n",
              "      <td>0.061785435176909</td>\n",
              "      <td>-0.076599999999999</td>\n",
              "      <td>0.738802707087624</td>\n",
              "      <td>0.330402615001758</td>\n",
              "      <td>0.144399999999999</td>\n",
              "      <td>0.529346238297773</td>\n",
              "      <td>0.236730834493525</td>\n",
              "      <td>-0.119772</td>\n",
              "      <td>0.013723284616738</td>\n",
              "      <td>0.006137239455521</td>\n",
              "      <td>-0.972972</td>\n",
              "      <td>0.373887</td>\n",
              "      <td>0.167208</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>218</th>\n",
              "      <td>LEU 218</td>\n",
              "      <td>R LEU 218</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-0.1162</td>\n",
              "      <td>0.034008234297005</td>\n",
              "      <td>0.015208944736569</td>\n",
              "      <td>-0.064000000000004</td>\n",
              "      <td>0.087731408286885</td>\n",
              "      <td>0.039234678538253</td>\n",
              "      <td>0.2228</td>\n",
              "      <td>0.110524929314612</td>\n",
              "      <td>0.049428251031166</td>\n",
              "      <td>-0.00324864</td>\n",
              "      <td>0.004507120408243</td>\n",
              "      <td>0.002015645523122</td>\n",
              "      <td>0.039351</td>\n",
              "      <td>0.020841</td>\n",
              "      <td>0.009320</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>376</th>\n",
              "      <td>LIG 376</td>\n",
              "      <td>L LIG   1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>-32.6958</td>\n",
              "      <td>0.596773792990236</td>\n",
              "      <td>0.266885353663311</td>\n",
              "      <td>-14.469</td>\n",
              "      <td>1.4545140769343</td>\n",
              "      <td>0.650478470051092</td>\n",
              "      <td>18.2926</td>\n",
              "      <td>1.91012634137115</td>\n",
              "      <td>0.85423446898377</td>\n",
              "      <td>-5.07200832</td>\n",
              "      <td>0.074013218366406</td>\n",
              "      <td>0.033099717500164</td>\n",
              "      <td>-33.944208</td>\n",
              "      <td>0.951446</td>\n",
              "      <td>0.425500</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-ad474d9d-c178-4187-b8dd-6e80d8b1b6f0')\"\n",
              "              title=\"Convert this dataframe to an interactive table.\"\n",
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              "  <style>\n",
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              "\n",
              "    [theme=dark] .colab-df-convert {\n",
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              "                                                     [key], {});\n",
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              "\n",
              "          const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "            '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
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              "  "
            ]
          },
          "metadata": {},
          "execution_count": 23
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "df1.to_csv('structure.csv')"
      ],
      "metadata": {
        "id": "q0nw-VPQixX6"
      },
      "execution_count": 26,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "# Import the necessary modules\n",
        "import matplotlib.pyplot as plt\n",
        "import pandas as pd\n",
        "\n",
        "\n",
        "# Initialize the lists for X and Y\n",
        "data = pd.read_csv('/content/structure.csv')\n",
        "\n",
        "df = pd.DataFrame(data)\n",
        "\n",
        "X = list(df.iloc[:, 0])\n",
        "Y = list(df.iloc[:, -3])\n",
        "\n",
        "# Plot the data using bar() method\n",
        "plt.bar(X, Y, 20, 10, color='g')\n",
        "plt.title(\"Free energy decomposition\")\n",
        "plt.xlabel(\"residue ID\")\n",
        "plt.ylabel(\"Free energy per residue\")\n",
        "\n",
        "# Show the plot\n",
        "\n",
        "plt.show()\n"
      ],
      "metadata": {
        "id": "-ClAz9I1irhE",
        "outputId": "6729db9e-823a-4b82-956b-570505cb0000",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 295
        }
      },
      "execution_count": 39,
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<Figure size 432x288 with 1 Axes>"
            ],
            "image/png": 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\n"
          },
          "metadata": {
            "needs_background": "light"
          }
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [],
      "metadata": {
        "id": "Xlkz41w1irjr"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [],
      "metadata": {
        "id": "fVEhaH-LirmP"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [],
      "metadata": {
        "id": "Tkfos9i1iro1"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "vfl4o7FL28hj"
      },
      "source": [
        "Next the txt file will be save as a csv file, then import back again, to beautify the structure."
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "_EQsHvj21Qf-"
      },
      "outputs": [],
      "source": [
        "df3.to_csv('structure.csv')"
      ]
    }
  ],
  "metadata": {
    "colab": {
      "collapsed_sections": [],
      "name": "1_local.ipynb",
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    },
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      "display_name": "Python 3",
      "language": "python",
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