REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g02_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAFAKFPSSA SISPNPFTVS IPDEQLDDLK TLVRLSKIAP PTYESLQADG DATA SEQUENCE RFGITSEWLT TMREKWLSEF DWRPFEARLN SFPQFTTEIE GLTIHFAALF DATA SEQUENCE SEREDAVPIA LLHGWPGSFV EFYPILQLFR EEYTPETLPF HLVVPSLPGY DATA SEQUENCE TFSSGPPLDK DFGLMDNARV VDQLMKDLGF GSGYIIQGGD IGSFVGRLLG DATA SEQUENCE VGFDACKAVH LNFCNMSAPP EGPSIESLSA AEKEGIARME KFMTDGYAYA DATA SEQUENCE MEHSTRPSTI GHVLSSSPIA LLAWIGEKYL QWVDKPLPSE TILEMVSLYW DATA SEQUENCE LTESFPRAIH TYREWVPTXX XXXXXTPYQK ELYIHKPFGF SFFPKDLVPV DATA SEQUENCE PRSWIATTGN LVFFRDHAEG GHFAALERPR ELKTDLTAFV EQVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.663 176.600 0.104 0.000 0.988 3 K CA 0.000 56.333 56.287 0.076 0.000 0.838 3 K CB 0.000 32.522 32.500 0.036 0.000 1.064 4 A N 1.617 124.489 122.820 0.085 0.000 2.520 4 A HA 0.444 4.773 4.320 0.016 0.000 0.245 4 A C 0.080 177.812 177.584 0.246 0.000 1.072 4 A CA 0.665 52.721 52.037 0.031 0.000 0.761 4 A CB -0.859 18.144 19.000 0.005 0.000 1.004 4 A HN 0.394 nan 8.150 nan 0.000 0.499 5 F N -0.586 119.475 119.950 0.185 0.000 2.794 5 F HA -0.325 4.211 4.527 0.016 0.000 0.335 5 F C 1.577 177.624 175.800 0.412 0.000 0.653 5 F CA 1.083 59.238 58.000 0.259 0.000 1.266 5 F CB -1.634 37.487 39.000 0.201 0.000 1.666 5 F HN 0.719 nan 8.300 nan 0.000 0.314 6 A N -0.487 122.649 122.820 0.526 0.000 2.348 6 A HA 0.164 4.493 4.320 0.016 0.000 0.224 6 A C 1.087 179.039 177.584 0.613 0.000 1.227 6 A CA 0.018 52.466 52.037 0.685 0.000 0.885 6 A CB 0.070 19.364 19.000 0.490 0.000 0.933 6 A HN 0.237 nan 8.150 nan 0.000 0.506 7 K N 0.963 121.607 120.400 0.406 0.000 2.312 7 K HA 0.305 4.634 4.320 0.016 0.000 0.287 7 K C -1.099 175.574 176.600 0.122 0.000 1.062 7 K CA -0.552 55.865 56.287 0.217 0.000 0.934 7 K CB 0.071 32.650 32.500 0.133 0.000 1.027 7 K HN 0.083 nan 8.250 nan 0.000 0.478 8 F N 5.040 124.766 119.950 -0.374 0.000 2.595 8 F HA 0.104 4.640 4.527 0.016 0.000 0.359 8 F C -1.511 173.976 175.800 -0.521 0.000 1.147 8 F CA -1.868 55.671 58.000 -0.769 0.000 1.341 8 F CB -0.250 38.396 39.000 -0.590 0.000 1.104 8 F HN 0.532 nan 8.300 nan 0.000 0.603 9 P HA 0.008 nan 4.420 nan 0.000 0.268 9 P C 0.563 177.765 177.300 -0.163 0.000 1.208 9 P CA 0.216 63.153 63.100 -0.271 0.000 0.777 9 P CB 0.424 31.880 31.700 -0.408 0.000 0.875 10 S N 0.443 116.107 115.700 -0.060 0.000 2.419 10 S HA -0.163 4.317 4.470 0.016 0.000 0.233 10 S C 1.579 176.142 174.600 -0.062 0.000 1.016 10 S CA 1.502 59.678 58.200 -0.039 0.000 0.974 10 S CB -1.286 61.914 63.200 0.000 0.000 0.786 10 S HN 0.523 nan 8.310 nan 0.000 0.492 11 S N 1.456 117.104 115.700 -0.087 0.000 2.562 11 S HA 0.523 5.003 4.470 0.016 0.000 0.221 11 S C 0.793 175.288 174.600 -0.176 0.000 0.975 11 S CA -0.011 58.130 58.200 -0.098 0.000 0.918 11 S CB -0.594 62.571 63.200 -0.058 0.000 0.772 11 S HN 0.788 nan 8.310 nan 0.000 0.531 12 A N 2.195 124.867 122.820 -0.246 0.000 2.520 12 A HA 0.477 4.807 4.320 0.016 0.000 0.245 12 A C 1.386 178.890 177.584 -0.134 0.000 1.072 12 A CA 0.113 51.982 52.037 -0.280 0.000 0.761 12 A CB 0.179 18.993 19.000 -0.311 0.000 1.004 12 A HN 0.569 nan 8.150 nan 0.000 0.499 13 S N 2.501 118.127 115.700 -0.124 0.000 2.456 13 S HA 0.092 4.571 4.470 0.016 0.000 0.224 13 S C 0.826 175.413 174.600 -0.022 0.000 1.035 13 S CA 0.576 58.738 58.200 -0.062 0.000 0.940 13 S CB -0.859 62.306 63.200 -0.058 0.000 0.799 13 S HN 0.864 nan 8.310 nan 0.000 0.508 14 I N 0.192 120.761 120.570 -0.001 0.000 2.886 14 I HA 0.565 4.744 4.170 0.016 0.000 0.299 14 I C 0.241 176.422 176.117 0.107 0.000 1.044 14 I CA -0.826 60.513 61.300 0.065 0.000 1.310 14 I CB 1.027 39.087 38.000 0.099 0.000 1.441 14 I HN 0.013 nan 8.210 nan 0.000 0.578 15 S N 3.625 119.354 115.700 0.049 0.000 2.537 15 S HA 0.453 4.933 4.470 0.016 0.000 0.275 15 S C -2.298 172.183 174.600 -0.198 0.000 1.272 15 S CA -1.460 56.696 58.200 -0.072 0.000 1.050 15 S CB 0.470 63.641 63.200 -0.047 0.000 0.961 15 S HN 0.581 nan 8.310 nan 0.000 0.496 16 P HA 0.191 nan 4.420 nan 0.000 0.271 16 P C -1.214 175.997 177.300 -0.148 0.000 1.233 16 P CA -0.296 62.280 63.100 -0.874 0.000 0.764 16 P CB 0.182 31.175 31.700 -1.180 0.000 0.825 17 N N 4.660 123.435 118.700 0.126 0.000 2.706 17 N HA 0.247 4.996 4.740 0.016 0.000 0.240 17 N C -2.592 173.070 175.510 0.253 0.000 1.039 17 N CA -1.416 51.734 53.050 0.166 0.000 0.888 17 N CB 0.966 39.540 38.487 0.145 0.000 1.128 17 N HN 0.227 nan 8.380 nan 0.000 0.512 18 P HA 0.053 nan 4.420 nan 0.000 0.265 18 P C -0.721 176.558 177.300 -0.036 0.000 1.193 18 P CA 0.148 63.199 63.100 -0.083 0.000 0.765 18 P CB 0.256 31.900 31.700 -0.092 0.000 0.823 19 F N 2.985 122.765 119.950 -0.284 0.000 2.469 19 F HA 0.533 5.070 4.527 0.016 0.000 0.332 19 F C -0.489 175.189 175.800 -0.202 0.000 1.103 19 F CA -0.056 57.828 58.000 -0.194 0.000 0.979 19 F CB 1.474 40.380 39.000 -0.156 0.000 1.137 19 F HN 0.100 nan 8.300 nan 0.000 0.463 20 T N 5.336 119.352 114.554 -0.896 0.000 2.841 20 T HA 0.389 4.748 4.350 0.016 0.000 0.285 20 T C -0.933 173.196 174.700 -0.953 0.000 0.991 20 T CA -0.595 61.110 62.100 -0.659 0.000 0.966 20 T CB 1.468 70.114 68.868 -0.371 0.000 0.962 20 T HN 0.363 nan 8.240 nan 0.000 0.438 21 V N 3.222 122.773 119.914 -0.605 0.000 2.479 21 V HA 0.415 4.544 4.120 0.016 0.000 0.281 21 V C 0.662 176.659 176.094 -0.161 0.000 1.031 21 V CA 0.039 62.091 62.300 -0.412 0.000 1.038 21 V CB 1.066 32.801 31.823 -0.148 0.000 0.981 21 V HN 0.962 nan 8.190 nan 0.000 0.478 22 S N 6.066 121.712 115.700 -0.089 0.000 2.386 22 S HA 0.397 4.876 4.470 0.016 0.000 0.152 22 S C -0.546 174.107 174.600 0.087 0.000 1.511 22 S CA -0.640 57.565 58.200 0.009 0.000 1.246 22 S CB -0.202 62.953 63.200 -0.076 0.000 1.338 22 S HN 0.465 nan 8.310 nan 0.000 0.409 23 I N 4.231 124.926 120.570 0.209 0.000 2.517 23 I HA 0.268 4.447 4.170 0.016 0.000 0.285 23 I C -2.024 174.142 176.117 0.083 0.000 1.106 23 I CA -2.178 59.202 61.300 0.134 0.000 1.402 23 I CB -0.143 37.873 38.000 0.026 0.000 1.399 23 I HN 0.330 nan 8.210 nan 0.000 0.535 24 P HA 0.038 nan 4.420 nan 0.000 0.266 24 P C 0.602 177.921 177.300 0.032 0.000 1.195 24 P CA -0.079 63.042 63.100 0.035 0.000 0.768 24 P CB 0.769 32.483 31.700 0.022 0.000 0.838 25 D N 1.651 122.074 120.400 0.037 0.000 2.158 25 D HA -0.203 4.447 4.640 0.016 0.000 0.197 25 D C 1.555 177.869 176.300 0.022 0.000 0.995 25 D CA 1.366 55.388 54.000 0.037 0.000 0.846 25 D CB -0.087 40.733 40.800 0.033 0.000 0.941 25 D HN 0.600 nan 8.370 nan 0.000 0.456 26 E N 0.335 120.545 120.200 0.016 0.000 2.118 26 E HA -0.207 4.152 4.350 0.016 0.000 0.195 26 E C 1.976 178.583 176.600 0.011 0.000 0.992 26 E CA 0.919 57.326 56.400 0.011 0.000 0.804 26 E CB 0.129 29.834 29.700 0.009 0.000 0.741 26 E HN 0.378 nan 8.360 nan 0.000 0.458 27 Q N -0.169 119.636 119.800 0.008 0.000 2.123 27 Q HA -0.083 4.266 4.340 0.016 0.000 0.199 27 Q C 2.374 178.379 176.000 0.007 0.000 0.966 27 Q CA 0.805 56.613 55.803 0.009 0.000 0.845 27 Q CB 0.094 28.827 28.738 -0.008 0.000 0.907 27 Q HN 0.340 nan 8.270 nan 0.000 0.439 28 L N 0.683 121.899 121.223 -0.011 0.000 2.056 28 L HA -0.193 4.156 4.340 0.016 0.000 0.207 28 L C 1.697 178.564 176.870 -0.005 0.000 1.078 28 L CA 0.821 55.657 54.840 -0.007 0.000 0.749 28 L CB -0.410 41.667 42.059 0.030 0.000 0.901 28 L HN 0.188 nan 8.230 nan 0.000 0.433 29 D N -0.013 120.387 120.400 -0.000 0.000 2.117 29 D HA -0.216 4.433 4.640 0.016 0.000 0.197 29 D C 1.748 178.030 176.300 -0.030 0.000 0.987 29 D CA 1.381 55.373 54.000 -0.013 0.000 0.829 29 D CB -0.227 40.571 40.800 -0.004 0.000 0.961 29 D HN 0.257 nan 8.370 nan 0.000 0.460 30 D N -0.182 120.214 120.400 -0.007 0.000 2.117 30 D HA -0.134 4.515 4.640 0.016 0.000 0.197 30 D C 2.015 178.302 176.300 -0.021 0.000 0.987 30 D CA 0.375 54.381 54.000 0.009 0.000 0.829 30 D CB -0.145 40.688 40.800 0.055 0.000 0.961 30 D HN 0.046 nan 8.370 nan 0.000 0.460 31 L N 0.751 121.955 121.223 -0.031 0.000 2.012 31 L HA -0.166 4.184 4.340 0.016 0.000 0.210 31 L C 1.894 178.521 176.870 -0.404 0.000 1.073 31 L CA 1.830 56.532 54.840 -0.229 0.000 0.748 31 L CB -0.604 41.330 42.059 -0.209 0.000 0.891 31 L HN -0.126 nan 8.230 nan 0.000 0.431 32 K N -0.659 119.578 120.400 -0.272 0.000 2.032 32 K HA -0.138 4.192 4.320 0.016 0.000 0.209 32 K C 2.068 178.528 176.600 -0.234 0.000 1.048 32 K CA 2.000 58.130 56.287 -0.262 0.000 0.927 32 K CB -1.188 31.235 32.500 -0.128 0.000 0.712 32 K HN 0.427 nan 8.250 nan 0.000 0.441 33 T N 2.447 116.906 114.554 -0.159 0.000 2.684 33 T HA -0.092 4.267 4.350 0.016 0.000 0.267 33 T C 2.003 176.610 174.700 -0.155 0.000 1.036 33 T CA 1.172 63.199 62.100 -0.122 0.000 1.148 33 T CB -0.172 68.653 68.868 -0.071 0.000 0.863 33 T HN 0.123 nan 8.240 nan 0.000 0.436 34 L N 0.591 121.695 121.223 -0.199 0.000 2.156 34 L HA -0.014 4.336 4.340 0.016 0.000 0.208 34 L C 2.617 179.286 176.870 -0.335 0.000 1.095 34 L CA 0.532 55.238 54.840 -0.224 0.000 0.770 34 L CB -0.644 41.298 42.059 -0.195 0.000 0.914 34 L HN 0.147 nan 8.230 nan 0.000 0.439 35 V N 0.099 119.726 119.914 -0.479 0.000 2.295 35 V HA -0.294 3.836 4.120 0.016 0.000 0.246 35 V C 2.706 178.635 176.094 -0.275 0.000 1.049 35 V CA 1.859 63.858 62.300 -0.501 0.000 1.024 35 V CB -0.624 30.753 31.823 -0.744 0.000 0.648 35 V HN 0.449 nan 8.190 nan 0.000 0.447 36 R N -0.318 120.050 120.500 -0.221 0.000 2.081 36 R HA -0.113 4.236 4.340 0.016 0.000 0.235 36 R C 2.260 178.495 176.300 -0.107 0.000 1.131 36 R CA 1.562 57.580 56.100 -0.137 0.000 0.960 36 R CB -0.247 29.987 30.300 -0.110 0.000 0.856 36 R HN 0.444 nan 8.270 nan 0.000 0.436 37 L N 1.183 122.339 121.223 -0.111 0.000 2.217 37 L HA -0.039 4.311 4.340 0.016 0.000 0.211 37 L C 1.041 177.868 176.870 -0.072 0.000 1.107 37 L CA 0.364 55.157 54.840 -0.078 0.000 0.783 37 L CB -0.333 41.685 42.059 -0.068 0.000 0.919 37 L HN 0.212 nan 8.230 nan 0.000 0.442 38 S N 0.592 116.233 115.700 -0.098 0.000 2.558 38 S HA 0.085 4.564 4.470 0.016 0.000 0.288 38 S C -0.052 174.518 174.600 -0.050 0.000 1.318 38 S CA -0.363 57.790 58.200 -0.078 0.000 1.056 38 S CB 0.693 63.827 63.200 -0.110 0.000 0.853 38 S HN 0.144 nan 8.310 nan 0.000 0.505 39 K N 1.162 121.545 120.400 -0.028 0.000 2.139 39 K HA 0.660 4.990 4.320 0.016 0.000 0.243 39 K C -0.067 176.533 176.600 -0.002 0.000 0.983 39 K CA -0.872 55.407 56.287 -0.014 0.000 0.890 39 K CB 1.168 33.664 32.500 -0.006 0.000 1.090 39 K HN 0.796 nan 8.250 nan 0.000 0.445 40 I N -1.751 118.823 120.570 0.005 0.000 2.797 40 I HA 0.605 4.785 4.170 0.016 0.000 0.307 40 I C -0.142 175.989 176.117 0.024 0.000 1.033 40 I CA -1.138 60.174 61.300 0.020 0.000 1.071 40 I CB 1.853 39.866 38.000 0.022 0.000 1.255 40 I HN 0.547 nan 8.210 nan 0.000 0.445 41 A N 4.107 126.948 122.820 0.035 0.000 2.507 41 A HA 0.447 4.776 4.320 0.016 0.000 0.235 41 A C -2.085 175.516 177.584 0.028 0.000 1.070 41 A CA -0.780 51.277 52.037 0.033 0.000 0.768 41 A CB -0.966 18.058 19.000 0.041 0.000 1.011 41 A HN 0.718 nan 8.150 nan 0.000 0.502 42 P HA 0.224 nan 4.420 nan 0.000 0.269 42 P C -2.615 174.701 177.300 0.028 0.000 1.215 42 P CA -1.006 62.108 63.100 0.023 0.000 0.780 42 P CB -0.473 31.239 31.700 0.020 0.000 0.898 43 P HA 0.065 nan 4.420 nan 0.000 0.266 43 P C -0.176 177.148 177.300 0.040 0.000 1.195 43 P CA 0.455 63.575 63.100 0.034 0.000 0.768 43 P CB 0.189 31.909 31.700 0.033 0.000 0.838 44 T N -1.173 113.408 114.554 0.045 0.000 2.901 44 T HA 0.203 4.562 4.350 0.016 0.000 0.293 44 T C 0.734 175.486 174.700 0.087 0.000 1.084 44 T CA -0.611 61.526 62.100 0.061 0.000 1.008 44 T CB 0.850 69.743 68.868 0.041 0.000 1.170 44 T HN 0.319 nan 8.240 nan 0.000 0.509 45 Y N 1.565 121.861 120.300 -0.006 0.000 2.102 45 Y HA -0.225 4.334 4.550 0.015 0.000 0.280 45 Y C 2.129 178.056 175.900 0.046 0.000 1.178 45 Y CA 2.442 60.549 58.100 0.012 0.000 1.146 45 Y CB -0.486 37.966 38.460 -0.012 0.000 0.968 45 Y HN 0.840 nan 8.280 nan 0.000 0.504 46 E N -0.232 119.930 120.200 -0.062 0.000 2.077 46 E HA -0.169 4.190 4.350 0.016 0.000 0.193 46 E C 2.386 179.006 176.600 0.035 0.000 0.989 46 E CA 1.724 58.073 56.400 -0.084 0.000 0.800 46 E CB -0.414 29.151 29.700 -0.226 0.000 0.746 46 E HN 0.546 nan 8.360 nan 0.000 0.452 47 S N -0.116 115.592 115.700 0.013 0.000 2.561 47 S HA 0.034 4.513 4.470 0.016 0.000 0.225 47 S C 1.488 176.096 174.600 0.013 0.000 0.977 47 S CA 0.292 58.511 58.200 0.032 0.000 0.926 47 S CB -0.039 63.187 63.200 0.043 0.000 0.769 47 S HN 0.162 nan 8.310 nan 0.000 0.533 48 L N 0.696 121.904 121.223 -0.026 0.000 2.667 48 L HA 0.287 4.637 4.340 0.016 0.000 0.232 48 L C 0.189 177.016 176.870 -0.072 0.000 1.138 48 L CA -0.192 54.629 54.840 -0.032 0.000 0.921 48 L CB 0.016 42.066 42.059 -0.014 0.000 1.180 48 L HN 0.196 nan 8.230 nan 0.000 0.487 49 Q N 0.617 120.357 119.800 -0.099 0.000 2.307 49 Q HA 0.195 4.544 4.340 0.016 0.000 0.261 49 Q C 1.096 177.053 176.000 -0.072 0.000 1.051 49 Q CA 0.139 55.873 55.803 -0.115 0.000 0.911 49 Q CB 1.586 30.247 28.738 -0.129 0.000 1.227 49 Q HN 0.217 nan 8.270 nan 0.000 0.418 50 A N 3.727 126.512 122.820 -0.058 0.000 1.978 50 A HA -0.215 4.115 4.320 0.016 0.000 0.220 50 A C 1.306 178.856 177.584 -0.057 0.000 1.170 50 A CA 1.856 53.869 52.037 -0.040 0.000 0.636 50 A CB -0.161 18.824 19.000 -0.025 0.000 0.810 50 A HN 0.727 nan 8.150 nan 0.000 0.448 51 D N -1.539 118.813 120.400 -0.081 0.000 2.363 51 D HA 0.188 4.837 4.640 0.016 0.000 0.220 51 D C 1.227 177.454 176.300 -0.122 0.000 0.994 51 D CA 0.900 54.843 54.000 -0.095 0.000 0.890 51 D CB -0.971 39.769 40.800 -0.101 0.000 0.906 51 D HN 0.803 nan 8.370 nan 0.000 0.530 52 G N 1.711 110.435 108.800 -0.127 0.000 2.225 52 G HA2 -0.440 3.530 3.960 0.016 0.000 0.267 52 G HA3 -0.440 3.530 3.960 0.016 0.000 0.267 52 G C 1.073 175.871 174.900 -0.171 0.000 1.024 52 G CA 0.631 45.651 45.100 -0.133 0.000 0.784 52 G HN 0.649 nan 8.290 nan 0.000 0.507 53 R N -1.263 119.070 120.500 -0.279 0.000 2.237 53 R HA 0.129 4.478 4.340 0.016 0.000 0.219 53 R C 1.374 177.419 176.300 -0.424 0.000 1.080 53 R CA 1.493 57.358 56.100 -0.393 0.000 0.995 53 R CB -0.232 29.742 30.300 -0.543 0.000 0.875 53 R HN 0.382 nan 8.270 nan 0.000 0.462 54 F N 0.881 120.796 119.950 -0.057 0.000 2.641 54 F HA 0.436 4.972 4.527 0.014 0.000 0.302 54 F C 1.290 177.052 175.800 -0.062 0.000 1.098 54 F CA 0.292 58.265 58.000 -0.044 0.000 1.318 54 F CB 0.763 39.743 39.000 -0.034 0.000 1.035 54 F HN 0.399 nan 8.300 nan 0.000 0.551 55 G N 0.898 109.710 108.800 0.020 0.000 2.447 55 G HA2 -0.128 3.841 3.960 0.016 0.000 0.220 55 G HA3 -0.128 3.841 3.960 0.016 0.000 0.220 55 G C -0.402 174.444 174.900 -0.090 0.000 1.261 55 G CA -0.769 44.295 45.100 -0.060 0.000 1.000 55 G HN 0.368 nan 8.290 nan 0.000 0.515 56 I N -0.158 120.337 120.570 -0.125 0.000 2.752 56 I HA 0.508 4.687 4.170 0.016 0.000 0.287 56 I C 1.150 177.270 176.117 0.006 0.000 1.188 56 I CA 0.255 61.467 61.300 -0.146 0.000 1.427 56 I CB 0.600 38.530 38.000 -0.116 0.000 1.365 56 I HN 0.972 nan 8.210 nan 0.000 0.585 57 T N 1.634 116.211 114.554 0.039 0.000 2.882 57 T HA 0.260 4.620 4.350 0.016 0.000 0.287 57 T C 1.031 175.819 174.700 0.147 0.000 1.014 57 T CA -0.331 61.820 62.100 0.085 0.000 1.049 57 T CB 1.476 70.387 68.868 0.072 0.000 1.001 57 T HN 0.696 nan 8.240 nan 0.000 0.525 58 S N 0.162 115.921 115.700 0.098 0.000 2.370 58 S HA -0.143 4.337 4.470 0.016 0.000 0.226 58 S C 1.874 176.528 174.600 0.089 0.000 1.033 58 S CA 1.500 59.752 58.200 0.087 0.000 1.011 58 S CB -0.535 62.698 63.200 0.055 0.000 0.852 58 S HN 0.913 nan 8.310 nan 0.000 0.457 59 E N -0.454 119.799 120.200 0.089 0.000 2.058 59 E HA -0.235 4.124 4.350 0.016 0.000 0.194 59 E C 1.869 178.525 176.600 0.095 0.000 0.997 59 E CA 1.406 57.850 56.400 0.074 0.000 0.801 59 E CB -0.221 29.521 29.700 0.070 0.000 0.746 59 E HN 0.692 nan 8.360 nan 0.000 0.450 60 W N 0.777 122.058 121.300 -0.032 0.000 2.355 60 W HA -0.206 4.464 4.660 0.016 0.000 0.309 60 W C 2.075 178.566 176.519 -0.047 0.000 1.206 60 W CA 1.359 58.677 57.345 -0.046 0.000 1.284 60 W CB -0.470 28.957 29.460 -0.054 0.000 1.145 60 W HN 0.201 nan 8.180 nan 0.000 0.502 61 L N 1.093 122.426 121.223 0.182 0.000 2.046 61 L HA -0.171 4.178 4.340 0.016 0.000 0.208 61 L C 2.784 179.569 176.870 -0.142 0.000 1.077 61 L CA 2.926 57.755 54.840 -0.018 0.000 0.747 61 L CB -1.412 40.748 42.059 0.168 0.000 0.896 61 L HN 0.233 nan 8.230 nan 0.000 0.432 62 T N -5.247 109.267 114.554 -0.067 0.000 2.746 62 T HA -0.176 4.184 4.350 0.016 0.000 0.267 62 T C 1.801 176.427 174.700 -0.123 0.000 1.039 62 T CA 1.785 63.842 62.100 -0.071 0.000 1.142 62 T CB -1.117 67.732 68.868 -0.031 0.000 0.866 62 T HN 0.317 nan 8.240 nan 0.000 0.444 63 T N 2.195 116.650 114.554 -0.164 0.000 2.746 63 T HA 0.035 4.395 4.350 0.016 0.000 0.267 63 T C 2.051 176.580 174.700 -0.285 0.000 1.039 63 T CA 1.302 63.286 62.100 -0.193 0.000 1.142 63 T CB -0.317 68.442 68.868 -0.182 0.000 0.866 63 T HN 0.206 nan 8.240 nan 0.000 0.444 64 M N 0.747 120.049 119.600 -0.497 0.000 2.175 64 M HA 0.033 4.522 4.480 0.016 0.000 0.264 64 M C 2.365 178.493 176.300 -0.287 0.000 1.063 64 M CA 1.221 56.173 55.300 -0.580 0.000 1.119 64 M CB -0.953 30.978 32.600 -1.115 0.000 1.377 64 M HN 0.195 nan 8.290 nan 0.000 0.415 65 R N 0.350 120.742 120.500 -0.179 0.000 2.081 65 R HA -0.156 4.194 4.340 0.016 0.000 0.235 65 R C 2.057 178.357 176.300 -0.000 0.000 1.131 65 R CA 1.323 57.415 56.100 -0.014 0.000 0.960 65 R CB 0.016 30.294 30.300 -0.036 0.000 0.856 65 R HN 0.212 nan 8.270 nan 0.000 0.436 66 E N 0.907 121.077 120.200 -0.050 0.000 2.077 66 E HA -0.176 4.183 4.350 0.016 0.000 0.193 66 E C 1.864 178.462 176.600 -0.004 0.000 0.989 66 E CA 1.327 57.708 56.400 -0.031 0.000 0.800 66 E CB 0.017 29.689 29.700 -0.047 0.000 0.746 66 E HN 0.354 nan 8.360 nan 0.000 0.452 67 K N -0.447 119.933 120.400 -0.034 0.000 2.063 67 K HA -0.179 4.151 4.320 0.016 0.000 0.208 67 K C 1.994 178.663 176.600 0.115 0.000 1.048 67 K CA 1.178 57.460 56.287 -0.007 0.000 0.928 67 K CB -0.261 32.179 32.500 -0.101 0.000 0.713 67 K HN 0.190 nan 8.250 nan 0.000 0.442 68 W N 1.690 122.912 121.300 -0.130 0.000 2.363 68 W HA -0.095 4.574 4.660 0.015 0.000 0.296 68 W C 1.591 178.100 176.519 -0.015 0.000 1.212 68 W CA 1.075 58.348 57.345 -0.119 0.000 1.260 68 W CB -0.468 28.842 29.460 -0.250 0.000 1.131 68 W HN 0.013 nan 8.180 nan 0.000 0.530 69 L N -0.002 121.309 121.223 0.147 0.000 2.068 69 L HA -0.170 4.179 4.340 0.016 0.000 0.204 69 L C 2.703 179.610 176.870 0.062 0.000 1.076 69 L CA 1.824 56.686 54.840 0.037 0.000 0.753 69 L CB -0.867 41.180 42.059 -0.019 0.000 0.910 69 L HN -0.080 nan 8.230 nan 0.000 0.439 70 S N -1.666 114.074 115.700 0.066 0.000 2.468 70 S HA 0.024 4.504 4.470 0.016 0.000 0.226 70 S C 1.623 176.261 174.600 0.064 0.000 1.051 70 S CA 0.054 58.282 58.200 0.047 0.000 0.943 70 S CB 0.085 63.297 63.200 0.021 0.000 0.810 70 S HN 0.372 nan 8.310 nan 0.000 0.509 71 E N -0.089 120.168 120.200 0.095 0.000 2.244 71 E HA 0.301 4.660 4.350 0.016 0.000 0.196 71 E C -0.245 176.434 176.600 0.133 0.000 0.939 71 E CA -0.321 56.131 56.400 0.086 0.000 0.884 71 E CB 0.095 29.830 29.700 0.058 0.000 0.850 71 E HN 0.493 nan 8.360 nan 0.000 0.481 72 F N 2.480 122.472 119.950 0.071 0.000 2.538 72 F HA 0.091 4.628 4.527 0.016 0.000 0.371 72 F C -0.207 175.676 175.800 0.139 0.000 1.087 72 F CA -0.095 57.971 58.000 0.109 0.000 1.250 72 F CB 0.632 39.764 39.000 0.221 0.000 1.110 72 F HN -0.227 nan 8.300 nan 0.000 0.570 73 D N 6.933 126.919 120.400 -0.690 0.000 2.549 73 D HA 0.039 4.688 4.640 0.016 0.000 0.251 73 D C 0.387 176.268 176.300 -0.699 0.000 1.153 73 D CA -0.543 53.174 54.000 -0.470 0.000 0.861 73 D CB 0.458 41.136 40.800 -0.202 0.000 1.207 73 D HN 0.762 nan 8.370 nan 0.000 0.543 74 W N 5.174 126.166 121.300 -0.512 0.000 2.363 74 W HA -0.163 4.506 4.660 0.015 0.000 0.296 74 W C 1.036 177.555 176.519 0.000 0.000 1.212 74 W CA 0.623 57.886 57.345 -0.138 0.000 1.260 74 W CB 0.293 29.863 29.460 0.183 0.000 1.131 74 W HN 0.390 nan 8.180 nan 0.000 0.530 75 R N 0.125 120.615 120.500 -0.017 0.000 2.083 75 R HA -0.142 4.207 4.340 0.016 0.000 0.237 75 R C -0.244 175.958 176.300 -0.164 0.000 1.137 75 R CA 1.627 57.684 56.100 -0.072 0.000 0.951 75 R CB -2.386 27.924 30.300 0.017 0.000 0.851 75 R HN 0.241 nan 8.270 nan 0.000 0.434 76 P HA -0.130 nan 4.420 nan 0.000 0.216 76 P C 1.314 178.546 177.300 -0.113 0.000 1.150 76 P CA 0.888 63.922 63.100 -0.110 0.000 0.837 76 P CB -0.210 31.437 31.700 -0.088 0.000 0.786 77 F N 1.154 120.892 119.950 -0.352 0.000 2.102 77 F HA -0.140 4.397 4.527 0.015 0.000 0.298 77 F C 2.222 177.744 175.800 -0.463 0.000 1.105 77 F CA 1.484 59.246 58.000 -0.395 0.000 1.239 77 F CB -0.780 37.937 39.000 -0.472 0.000 0.991 77 F HN -0.089 nan 8.300 nan 0.000 0.474 78 E N 0.117 119.824 120.200 -0.822 0.000 2.085 78 E HA -0.231 4.128 4.350 0.016 0.000 0.194 78 E C 2.271 178.666 176.600 -0.342 0.000 0.994 78 E CA 1.153 57.143 56.400 -0.683 0.000 0.801 78 E CB -0.352 29.054 29.700 -0.491 0.000 0.743 78 E HN 0.460 nan 8.360 nan 0.000 0.453 79 A N 1.252 123.931 122.820 -0.236 0.000 1.933 79 A HA -0.208 4.121 4.320 0.016 0.000 0.218 79 A C 2.175 179.707 177.584 -0.086 0.000 1.175 79 A CA 1.620 53.581 52.037 -0.126 0.000 0.628 79 A CB -0.551 18.395 19.000 -0.090 0.000 0.814 79 A HN 0.233 nan 8.150 nan 0.000 0.444 80 R N -0.282 120.156 120.500 -0.103 0.000 2.081 80 R HA -0.049 4.301 4.340 0.016 0.000 0.235 80 R C 1.974 178.361 176.300 0.145 0.000 1.131 80 R CA 1.397 57.510 56.100 0.022 0.000 0.960 80 R CB -0.421 29.907 30.300 0.046 0.000 0.856 80 R HN 0.529 nan 8.270 nan 0.000 0.436 81 L N 0.814 121.970 121.223 -0.112 0.000 2.013 81 L HA -0.225 4.124 4.340 0.016 0.000 0.212 81 L C 1.534 178.594 176.870 0.315 0.000 1.073 81 L CA 1.278 56.158 54.840 0.067 0.000 0.753 81 L CB -0.551 41.388 42.059 -0.200 0.000 0.890 81 L HN 0.285 nan 8.230 nan 0.000 0.432 82 N N -0.387 118.371 118.700 0.097 0.000 2.461 82 N HA -0.068 4.681 4.740 0.016 0.000 0.188 82 N C 1.828 177.364 175.510 0.043 0.000 1.134 82 N CA 0.964 54.048 53.050 0.057 0.000 0.878 82 N CB 0.039 38.499 38.487 -0.045 0.000 0.972 82 N HN 0.357 nan 8.380 nan 0.000 0.456 83 S N -0.933 114.811 115.700 0.074 0.000 2.522 83 S HA 0.103 4.583 4.470 0.016 0.000 0.227 83 S C 0.440 174.854 174.600 -0.309 0.000 0.986 83 S CA 0.072 58.207 58.200 -0.107 0.000 0.929 83 S CB -0.146 62.968 63.200 -0.144 0.000 0.769 83 S HN 0.038 nan 8.310 nan 0.000 0.529 84 F N 1.718 121.647 119.950 -0.035 0.000 2.538 84 F HA 0.585 5.122 4.527 0.016 0.000 0.325 84 F C -2.627 173.153 175.800 -0.034 0.000 1.066 84 F CA -2.811 55.129 58.000 -0.100 0.000 0.946 84 F CB 0.929 39.718 39.000 -0.352 0.000 1.199 84 F HN -0.165 nan 8.300 nan 0.000 0.473 85 P HA 0.097 nan 4.420 nan 0.000 0.263 85 P C -1.426 175.807 177.300 -0.113 0.000 1.195 85 P CA 0.083 63.186 63.100 0.006 0.000 0.762 85 P CB 0.347 32.206 31.700 0.265 0.000 0.799 86 Q N 2.002 121.538 119.800 -0.440 0.000 2.394 86 Q HA 0.706 5.056 4.340 0.016 0.000 0.273 86 Q C -0.972 174.480 176.000 -0.914 0.000 1.089 86 Q CA -0.518 55.017 55.803 -0.447 0.000 0.812 86 Q CB 1.938 30.659 28.738 -0.029 0.000 1.353 86 Q HN 0.327 nan 8.270 nan 0.000 0.438 87 F N -0.555 119.068 119.950 -0.546 0.000 2.643 87 F HA 0.596 5.132 4.527 0.015 0.000 0.314 87 F C -0.082 175.342 175.800 -0.627 0.000 1.096 87 F CA -0.849 56.837 58.000 -0.523 0.000 0.953 87 F CB 2.163 40.800 39.000 -0.605 0.000 1.345 87 F HN 0.463 nan 8.300 nan 0.000 0.468 88 T N -2.124 112.413 114.554 -0.027 0.000 2.907 88 T HA 0.760 5.120 4.350 0.016 0.000 0.292 88 T C -0.859 173.970 174.700 0.214 0.000 1.043 88 T CA -0.709 61.410 62.100 0.032 0.000 1.003 88 T CB 2.003 70.889 68.868 0.031 0.000 1.084 88 T HN 0.764 nan 8.240 nan 0.000 0.483 89 T N 0.538 115.257 114.554 0.275 0.000 2.883 89 T HA 0.442 4.801 4.350 0.016 0.000 0.301 89 T C -1.552 173.244 174.700 0.160 0.000 1.158 89 T CA -0.665 61.580 62.100 0.242 0.000 1.007 89 T CB 1.811 70.862 68.868 0.305 0.000 1.186 89 T HN 0.720 nan 8.240 nan 0.000 0.499 90 E N 2.516 122.786 120.200 0.116 0.000 2.174 90 E HA 0.477 4.836 4.350 0.016 0.000 0.282 90 E C -0.778 175.866 176.600 0.073 0.000 0.992 90 E CA -0.406 56.045 56.400 0.085 0.000 0.803 90 E CB 1.478 31.218 29.700 0.067 0.000 1.090 90 E HN 0.447 nan 8.360 nan 0.000 0.396 91 I N 2.146 122.758 120.570 0.070 0.000 2.478 91 I HA 0.077 4.257 4.170 0.016 0.000 0.287 91 I C 0.110 176.270 176.117 0.071 0.000 1.042 91 I CA -0.291 61.049 61.300 0.067 0.000 1.067 91 I CB 1.396 39.436 38.000 0.068 0.000 1.233 91 I HN 0.580 nan 8.210 nan 0.000 0.431 92 E N 4.232 124.474 120.200 0.070 0.000 2.440 92 E HA -0.284 4.075 4.350 0.016 0.000 0.246 92 E C 1.101 177.731 176.600 0.051 0.000 1.165 92 E CA 0.679 57.124 56.400 0.075 0.000 0.726 92 E CB -1.123 28.648 29.700 0.118 0.000 1.271 92 E HN 1.214 nan 8.360 nan 0.000 0.397 93 G N -0.761 108.062 108.800 0.039 0.000 2.179 93 G HA2 -0.334 3.635 3.960 0.016 0.000 0.260 93 G HA3 -0.334 3.635 3.960 0.016 0.000 0.260 93 G C 0.251 175.155 174.900 0.006 0.000 0.977 93 G CA 0.520 45.633 45.100 0.021 0.000 0.641 93 G HN 0.280 nan 8.290 nan 0.000 0.533 94 L N 1.348 122.576 121.223 0.009 0.000 2.307 94 L HA 0.496 4.846 4.340 0.016 0.000 0.282 94 L C 0.517 177.405 176.870 0.030 0.000 1.051 94 L CA -0.733 54.102 54.840 -0.009 0.000 0.804 94 L CB 1.616 43.651 42.059 -0.039 0.000 1.197 94 L HN 0.031 nan 8.230 nan 0.000 0.431 95 T N 4.321 118.893 114.554 0.031 0.000 2.738 95 T HA 0.316 4.675 4.350 0.016 0.000 0.293 95 T C 0.114 174.861 174.700 0.078 0.000 0.913 95 T CA -0.137 61.998 62.100 0.058 0.000 1.103 95 T CB 0.072 68.971 68.868 0.052 0.000 0.880 95 T HN 0.156 nan 8.240 nan 0.000 0.526 96 I N 4.700 125.342 120.570 0.119 0.000 2.328 96 I HA 0.184 4.364 4.170 0.016 0.000 0.287 96 I C 0.678 176.925 176.117 0.216 0.000 1.012 96 I CA -0.839 60.561 61.300 0.167 0.000 1.195 96 I CB 0.510 38.609 38.000 0.166 0.000 1.350 96 I HN 0.680 nan 8.210 nan 0.000 0.464 97 H N 8.230 127.324 119.070 0.040 0.000 2.562 97 H HA 0.452 5.017 4.556 0.015 0.000 0.352 97 H C -1.526 173.856 175.328 0.090 0.000 1.125 97 H CA -0.056 55.922 56.048 -0.118 0.000 1.379 97 H CB 1.264 30.840 29.762 -0.310 0.000 1.464 97 H HN 0.436 nan 8.280 nan 0.000 0.563 98 F N 1.267 120.746 119.950 -0.785 0.000 2.641 98 F HA 0.676 5.212 4.527 0.015 0.000 0.308 98 F C -1.552 173.958 175.800 -0.483 0.000 1.105 98 F CA -1.087 56.602 58.000 -0.519 0.000 0.964 98 F CB 0.668 39.587 39.000 -0.135 0.000 1.294 98 F HN 0.609 nan 8.300 nan 0.000 0.442 99 A N 1.714 124.485 122.820 -0.081 0.000 2.282 99 A HA 1.002 5.332 4.320 0.016 0.000 0.319 99 A C -0.672 177.028 177.584 0.193 0.000 1.121 99 A CA -0.197 51.907 52.037 0.110 0.000 0.836 99 A CB 0.914 20.152 19.000 0.397 0.000 1.146 99 A HN 2.073 nan 8.150 nan 0.000 0.494 100 A N 0.668 123.570 122.820 0.136 0.000 2.589 100 A HA 0.639 4.968 4.320 0.016 0.000 0.296 100 A C -1.494 176.024 177.584 -0.110 0.000 1.062 100 A CA -0.414 51.557 52.037 -0.109 0.000 0.686 100 A CB 0.859 19.605 19.000 -0.423 0.000 1.282 100 A HN 0.815 nan 8.150 nan 0.000 0.404 101 L N 1.851 122.932 121.223 -0.237 0.000 2.316 101 L HA 0.519 4.868 4.340 0.016 0.000 0.280 101 L C -1.418 175.425 176.870 -0.045 0.000 1.006 101 L CA -0.273 54.522 54.840 -0.076 0.000 0.836 101 L CB 1.052 42.986 42.059 -0.207 0.000 1.221 101 L HN 0.646 nan 8.230 nan 0.000 0.418 102 F N 1.234 121.438 119.950 0.424 0.000 2.408 102 F HA 0.314 4.850 4.527 0.015 0.000 0.344 102 F C 0.958 177.025 175.800 0.444 0.000 1.112 102 F CA -0.127 58.159 58.000 0.478 0.000 1.096 102 F CB 1.804 41.024 39.000 0.366 0.000 1.129 102 F HN 0.329 nan 8.300 nan 0.000 0.486 103 S N 1.473 117.483 115.700 0.517 0.000 2.592 103 S HA 0.149 4.628 4.470 0.016 0.000 0.271 103 S C 0.931 175.685 174.600 0.257 0.000 1.326 103 S CA -0.396 57.913 58.200 0.182 0.000 1.024 103 S CB 0.664 63.732 63.200 -0.220 0.000 0.921 103 S HN 0.760 nan 8.310 nan 0.000 0.527 104 E N 1.140 121.412 120.200 0.119 0.000 2.479 104 E HA 0.096 4.455 4.350 0.016 0.000 0.193 104 E C 0.125 176.773 176.600 0.079 0.000 1.049 104 E CA 0.022 56.483 56.400 0.102 0.000 0.870 104 E CB 0.313 30.036 29.700 0.038 0.000 0.944 104 E HN 0.421 nan 8.360 nan 0.000 0.492 105 R N 1.020 121.544 120.500 0.040 0.000 2.438 105 R HA 0.038 4.387 4.340 0.016 0.000 0.287 105 R C 0.795 177.137 176.300 0.070 0.000 1.077 105 R CA 0.021 56.134 56.100 0.022 0.000 1.034 105 R CB 0.891 31.167 30.300 -0.039 0.000 0.993 105 R HN 0.017 nan 8.270 nan 0.000 0.459 106 E N 1.509 121.759 120.200 0.083 0.000 2.285 106 E HA -0.133 4.227 4.350 0.016 0.000 0.194 106 E C 0.672 177.349 176.600 0.129 0.000 0.997 106 E CA 1.181 57.653 56.400 0.120 0.000 0.845 106 E CB 0.170 29.926 29.700 0.093 0.000 0.782 106 E HN 0.564 nan 8.360 nan 0.000 0.491 107 D N -0.570 119.883 120.400 0.088 0.000 2.328 107 D HA 0.085 4.734 4.640 0.016 0.000 0.221 107 D C 0.076 176.417 176.300 0.068 0.000 1.072 107 D CA 0.023 54.087 54.000 0.106 0.000 0.850 107 D CB -0.369 40.486 40.800 0.090 0.000 0.922 107 D HN 0.108 nan 8.370 nan 0.000 0.516 108 A N 0.647 123.452 122.820 -0.025 0.000 2.520 108 A HA 0.340 4.670 4.320 0.016 0.000 0.245 108 A C 0.350 177.824 177.584 -0.184 0.000 1.072 108 A CA -0.450 51.459 52.037 -0.214 0.000 0.761 108 A CB 0.456 19.095 19.000 -0.602 0.000 1.004 108 A HN 0.113 nan 8.150 nan 0.000 0.499 109 V N 5.665 125.425 119.914 -0.257 0.000 2.470 109 V HA 0.213 4.342 4.120 0.016 0.000 0.276 109 V C -2.132 173.634 176.094 -0.547 0.000 1.040 109 V CA -1.112 60.825 62.300 -0.604 0.000 1.008 109 V CB 0.779 32.091 31.823 -0.851 0.000 0.990 109 V HN 0.752 nan 8.190 nan 0.000 0.477 110 P HA 0.429 nan 4.420 nan 0.000 0.282 110 P C -0.679 176.279 177.300 -0.570 0.000 1.262 110 P CA 0.048 62.682 63.100 -0.777 0.000 0.773 110 P CB 0.498 31.425 31.700 -1.288 0.000 0.879 111 I N 2.102 122.384 120.570 -0.480 0.000 2.498 111 I HA 0.619 4.799 4.170 0.016 0.000 0.290 111 I C -0.155 175.767 176.117 -0.324 0.000 1.032 111 I CA -1.051 60.024 61.300 -0.374 0.000 1.073 111 I CB 2.307 40.035 38.000 -0.453 0.000 1.251 111 I HN 0.230 nan 8.210 nan 0.000 0.426 112 A N 7.035 129.701 122.820 -0.257 0.000 2.304 112 A HA 0.875 5.205 4.320 0.016 0.000 0.323 112 A C -0.990 176.431 177.584 -0.272 0.000 1.195 112 A CA -0.415 51.460 52.037 -0.271 0.000 0.826 112 A CB 0.736 19.569 19.000 -0.277 0.000 1.184 112 A HN 0.599 nan 8.150 nan 0.000 0.496 113 L N 2.776 123.762 121.223 -0.395 0.000 2.313 113 L HA 0.516 4.865 4.340 0.016 0.000 0.283 113 L C -0.563 176.001 176.870 -0.510 0.000 1.013 113 L CA 0.130 54.607 54.840 -0.604 0.000 0.816 113 L CB 1.448 42.791 42.059 -1.192 0.000 1.236 113 L HN 0.574 nan 8.230 nan 0.000 0.419 114 L N 3.748 124.862 121.223 -0.181 0.000 2.305 114 L HA 0.486 4.836 4.340 0.016 0.000 0.284 114 L C 0.282 177.277 176.870 0.209 0.000 1.013 114 L CA -0.808 54.023 54.840 -0.013 0.000 0.819 114 L CB 1.001 43.023 42.059 -0.063 0.000 1.227 114 L HN 0.701 nan 8.230 nan 0.000 0.417 115 H N 1.649 120.881 119.070 0.269 0.000 2.509 115 H HA 0.666 5.231 4.556 0.016 0.000 0.360 115 H C -0.368 174.947 175.328 -0.021 0.000 1.398 115 H CA -0.162 55.995 56.048 0.182 0.000 1.429 115 H CB 1.730 31.589 29.762 0.160 0.000 1.611 115 H HN 0.604 nan 8.280 nan 0.000 0.606 116 G N -1.220 107.671 108.800 0.151 0.000 3.195 116 G HA2 0.317 4.287 3.960 0.016 0.000 0.217 116 G HA3 0.317 4.287 3.960 0.016 0.000 0.217 116 G C -1.935 173.235 174.900 0.450 0.000 1.166 116 G CA -1.031 44.128 45.100 0.099 0.000 0.812 116 G HN 0.682 nan 8.290 nan 0.000 0.617 117 W N 1.858 123.384 121.300 0.377 0.000 2.573 117 W HA 0.621 5.295 4.660 0.023 0.000 0.326 117 W C -1.908 174.962 176.519 0.585 0.000 1.049 117 W CA -2.349 55.389 57.345 0.655 0.000 1.220 117 W CB 2.412 32.337 29.460 0.775 0.000 1.373 117 W HN 0.267 nan 8.180 nan 0.000 0.507 118 P HA 0.216 nan 4.420 nan 0.000 0.227 118 P C 0.257 177.421 177.300 -0.226 0.000 1.801 118 P CA 0.071 62.573 63.100 -0.997 0.000 0.971 118 P CB 0.281 30.968 31.700 -1.689 0.000 1.653 119 G N 0.449 109.377 108.800 0.213 0.000 2.543 119 G HA2 0.597 4.567 3.960 0.016 0.000 0.267 119 G HA3 0.597 4.567 3.960 0.016 0.000 0.267 119 G C -0.454 174.493 174.900 0.078 0.000 1.406 119 G CA -0.227 44.995 45.100 0.204 0.000 1.048 119 G HN 0.414 nan 8.290 nan 0.000 0.548 120 S N -2.750 112.802 115.700 -0.247 0.000 2.656 120 S HA 0.306 4.785 4.470 0.016 0.000 0.265 120 S C 0.692 175.115 174.600 -0.295 0.000 1.132 120 S CA 0.216 58.033 58.200 -0.638 0.000 0.819 120 S CB 0.073 63.197 63.200 -0.127 0.000 1.119 120 S HN 1.427 nan 8.310 nan 0.000 0.476 121 F N 0.347 120.241 119.950 -0.094 0.000 2.192 121 F HA 0.078 4.614 4.527 0.015 0.000 0.301 121 F C 1.973 177.895 175.800 0.203 0.000 1.079 121 F CA 1.368 59.519 58.000 0.252 0.000 1.303 121 F CB -0.925 38.288 39.000 0.355 0.000 1.024 121 F HN 0.374 nan 8.300 nan 0.000 0.494 122 V N 0.988 120.332 119.914 -0.949 0.000 2.970 122 V HA -0.170 3.959 4.120 0.016 0.000 0.260 122 V C 2.102 177.992 176.094 -0.340 0.000 1.100 122 V CA 1.710 63.444 62.300 -0.943 0.000 1.122 122 V CB -0.616 30.575 31.823 -1.053 0.000 0.721 122 V HN 0.503 nan 8.190 nan 0.000 0.483 123 E N -0.249 119.810 120.200 -0.234 0.000 2.130 123 E HA -0.242 4.117 4.350 0.016 0.000 0.196 123 E C 1.653 178.093 176.600 -0.267 0.000 0.998 123 E CA 1.716 57.958 56.400 -0.262 0.000 0.806 123 E CB -0.189 29.285 29.700 -0.376 0.000 0.738 123 E HN 0.733 nan 8.360 nan 0.000 0.459 124 F N -0.942 119.045 119.950 0.062 0.000 2.797 124 F HA 0.012 4.548 4.527 0.015 0.000 0.302 124 F C 1.425 177.274 175.800 0.083 0.000 1.130 124 F CA 0.101 58.151 58.000 0.084 0.000 1.387 124 F CB 0.005 39.064 39.000 0.098 0.000 1.107 124 F HN 0.007 nan 8.300 nan 0.000 0.577 125 Y N 0.798 121.060 120.300 -0.062 0.000 2.128 125 Y HA -0.130 4.430 4.550 0.016 0.000 0.284 125 Y C -0.273 175.548 175.900 -0.132 0.000 1.154 125 Y CA 0.868 58.828 58.100 -0.235 0.000 1.149 125 Y CB -2.242 36.111 38.460 -0.179 0.000 0.976 125 Y HN 0.025 nan 8.280 nan 0.000 0.505 126 P HA -0.200 nan 4.420 nan 0.000 0.216 126 P C 1.733 179.075 177.300 0.070 0.000 1.153 126 P CA 1.837 64.982 63.100 0.074 0.000 0.858 126 P CB -0.090 31.630 31.700 0.034 0.000 0.789 127 I N -1.544 119.086 120.570 0.100 0.000 2.252 127 I HA -0.205 3.974 4.170 0.016 0.000 0.245 127 I C 2.260 178.513 176.117 0.226 0.000 1.102 127 I CA 1.187 62.587 61.300 0.167 0.000 1.385 127 I CB -0.588 37.576 38.000 0.274 0.000 1.064 127 I HN -0.105 nan 8.210 nan 0.000 0.414 128 L N 0.113 121.381 121.223 0.075 0.000 2.042 128 L HA -0.269 4.080 4.340 0.016 0.000 0.210 128 L C 2.664 179.617 176.870 0.138 0.000 1.076 128 L CA 1.355 56.166 54.840 -0.048 0.000 0.749 128 L CB -0.645 41.013 42.059 -0.668 0.000 0.893 128 L HN 0.304 nan 8.230 nan 0.000 0.432 129 Q N 0.635 120.531 119.800 0.160 0.000 2.084 129 Q HA -0.180 4.169 4.340 0.016 0.000 0.202 129 Q C 2.167 178.265 176.000 0.164 0.000 0.978 129 Q CA 1.701 57.697 55.803 0.322 0.000 0.844 129 Q CB -0.338 28.572 28.738 0.287 0.000 0.898 129 Q HN 0.448 nan 8.270 nan 0.000 0.426 130 L N -0.802 120.477 121.223 0.094 0.000 2.012 130 L HA -0.169 4.180 4.340 0.016 0.000 0.210 130 L C 2.148 179.012 176.870 -0.009 0.000 1.073 130 L CA 1.225 56.061 54.840 -0.007 0.000 0.748 130 L CB -0.526 41.474 42.059 -0.099 0.000 0.891 130 L HN 0.223 nan 8.230 nan 0.000 0.431 131 F N -0.076 119.928 119.950 0.090 0.000 2.102 131 F HA -0.210 4.326 4.527 0.015 0.000 0.298 131 F C 2.850 178.712 175.800 0.104 0.000 1.105 131 F CA 1.541 59.627 58.000 0.143 0.000 1.239 131 F CB -0.403 38.633 39.000 0.061 0.000 0.991 131 F HN -0.066 nan 8.300 nan 0.000 0.474 132 R N 0.518 121.110 120.500 0.154 0.000 2.115 132 R HA -0.142 4.207 4.340 0.016 0.000 0.230 132 R C 1.912 178.282 176.300 0.117 0.000 1.111 132 R CA 1.501 57.592 56.100 -0.016 0.000 0.976 132 R CB -0.213 30.023 30.300 -0.107 0.000 0.870 132 R HN 0.318 nan 8.270 nan 0.000 0.445 133 E N -0.317 119.936 120.200 0.088 0.000 2.208 133 E HA -0.147 4.212 4.350 0.016 0.000 0.193 133 E C 1.096 177.703 176.600 0.011 0.000 0.988 133 E CA 1.042 57.471 56.400 0.047 0.000 0.828 133 E CB 0.251 29.962 29.700 0.019 0.000 0.763 133 E HN 0.464 nan 8.360 nan 0.000 0.478 134 E N -1.234 118.960 120.200 -0.011 0.000 2.489 134 E HA 0.099 4.459 4.350 0.016 0.000 0.204 134 E C -0.709 175.628 176.600 -0.439 0.000 1.006 134 E CA 0.014 56.273 56.400 -0.234 0.000 0.936 134 E CB 0.655 30.151 29.700 -0.340 0.000 1.002 134 E HN 0.092 nan 8.360 nan 0.000 0.488 135 Y N -0.552 119.832 120.300 0.140 0.000 2.615 135 Y HA 0.257 4.816 4.550 0.016 0.000 0.341 135 Y C 0.324 176.407 175.900 0.305 0.000 1.089 135 Y CA -1.251 56.961 58.100 0.187 0.000 1.049 135 Y CB 1.694 40.282 38.460 0.212 0.000 1.296 135 Y HN -0.210 nan 8.280 nan 0.000 0.470 136 T N -2.518 112.274 114.554 0.397 0.000 2.948 136 T HA 0.394 4.754 4.350 0.016 0.000 0.285 136 T C -2.399 172.352 174.700 0.085 0.000 1.019 136 T CA -2.446 59.790 62.100 0.226 0.000 1.013 136 T CB 1.920 70.826 68.868 0.063 0.000 1.117 136 T HN 0.258 nan 8.240 nan 0.000 0.533 137 P HA -0.048 nan 4.420 nan 0.000 0.219 137 P C 0.974 178.229 177.300 -0.075 0.000 1.146 137 P CA 1.026 63.893 63.100 -0.388 0.000 0.808 137 P CB 0.012 31.381 31.700 -0.552 0.000 0.779 138 E N -1.352 118.818 120.200 -0.050 0.000 2.208 138 E HA -0.096 4.263 4.350 0.016 0.000 0.193 138 E C 1.765 178.383 176.600 0.029 0.000 0.988 138 E CA 1.740 58.139 56.400 -0.003 0.000 0.828 138 E CB -0.833 28.867 29.700 -0.001 0.000 0.763 138 E HN 0.391 nan 8.360 nan 0.000 0.478 139 T N -2.126 112.478 114.554 0.083 0.000 2.990 139 T HA 0.183 4.543 4.350 0.016 0.000 0.250 139 T C 0.780 175.508 174.700 0.046 0.000 1.041 139 T CA -0.432 61.745 62.100 0.128 0.000 1.010 139 T CB 0.011 69.021 68.868 0.238 0.000 1.003 139 T HN -0.009 nan 8.240 nan 0.000 0.499 140 L N 4.104 125.320 121.223 -0.012 0.000 2.660 140 L HA 0.127 4.476 4.340 0.016 0.000 0.272 140 L C -1.130 175.432 176.870 -0.514 0.000 1.194 140 L CA -1.042 53.585 54.840 -0.356 0.000 0.945 140 L CB 1.169 43.227 42.059 -0.003 0.000 1.212 140 L HN 0.118 nan 8.230 nan 0.000 0.490 141 P HA -0.008 nan 4.420 nan 0.000 0.231 141 P C -0.438 176.447 177.300 -0.691 0.000 1.168 141 P CA 0.779 63.403 63.100 -0.794 0.000 0.779 141 P CB 0.254 31.309 31.700 -1.074 0.000 0.844 142 F N -0.919 118.746 119.950 -0.475 0.000 2.593 142 F HA 0.419 4.956 4.527 0.016 0.000 0.320 142 F C 0.990 176.469 175.800 -0.536 0.000 1.060 142 F CA -1.763 55.922 58.000 -0.525 0.000 0.940 142 F CB 0.303 38.972 39.000 -0.551 0.000 1.268 142 F HN -0.183 nan 8.300 nan 0.000 0.475 143 H N 2.610 121.592 119.070 -0.146 0.000 2.562 143 H HA 0.480 5.045 4.556 0.016 0.000 0.314 143 H C -0.771 174.369 175.328 -0.313 0.000 1.079 143 H CA -0.304 55.647 56.048 -0.162 0.000 1.349 143 H CB 1.375 31.059 29.762 -0.130 0.000 1.432 143 H HN 0.398 nan 8.280 nan 0.000 0.479 144 L N 4.166 125.250 121.223 -0.233 0.000 2.295 144 L HA 0.296 4.645 4.340 0.016 0.000 0.281 144 L C -0.302 176.376 176.870 -0.320 0.000 1.018 144 L CA -0.702 53.941 54.840 -0.329 0.000 0.841 144 L CB 1.343 43.161 42.059 -0.401 0.000 1.218 144 L HN 0.207 nan 8.230 nan 0.000 0.424 145 V N 4.206 123.946 119.914 -0.289 0.000 2.398 145 V HA 0.385 4.514 4.120 0.016 0.000 0.286 145 V C 0.015 175.995 176.094 -0.190 0.000 1.026 145 V CA -0.614 61.548 62.300 -0.229 0.000 0.868 145 V CB 2.092 33.778 31.823 -0.228 0.000 0.982 145 V HN 0.395 nan 8.190 nan 0.000 0.443 146 V N 7.435 127.317 119.914 -0.053 0.000 2.276 146 V HA 0.334 4.464 4.120 0.016 0.000 0.268 146 V C -2.237 173.962 176.094 0.175 0.000 1.032 146 V CA -1.514 60.794 62.300 0.014 0.000 0.810 146 V CB 1.336 33.240 31.823 0.135 0.000 1.060 146 V HN 0.719 nan 8.190 nan 0.000 0.446 147 P HA 0.286 nan 4.420 nan 0.000 0.277 147 P C -0.209 177.291 177.300 0.333 0.000 1.240 147 P CA -0.214 62.997 63.100 0.185 0.000 0.798 147 P CB 1.228 32.958 31.700 0.051 0.000 0.979 148 S N 2.002 117.929 115.700 0.379 0.000 2.439 148 S HA 0.264 4.743 4.470 0.016 0.000 0.282 148 S C 0.584 175.416 174.600 0.387 0.000 1.170 148 S CA -0.478 58.027 58.200 0.509 0.000 1.054 148 S CB -0.431 63.051 63.200 0.469 0.000 0.956 148 S HN 0.277 nan 8.310 nan 0.000 0.490 149 L N 4.419 125.854 121.223 0.354 0.000 2.483 149 L HA 0.177 4.526 4.340 0.016 0.000 0.275 149 L C -2.046 175.086 176.870 0.436 0.000 1.220 149 L CA -1.814 53.175 54.840 0.247 0.000 0.833 149 L CB -0.243 41.829 42.059 0.023 0.000 1.102 149 L HN 0.303 nan 8.230 nan 0.000 0.490 150 P HA -0.073 nan 4.420 nan 0.000 0.261 150 P C 0.682 178.167 177.300 0.308 0.000 1.165 150 P CA 1.280 64.525 63.100 0.242 0.000 0.759 150 P CB 0.436 32.257 31.700 0.201 0.000 0.772 151 G N 1.415 110.277 108.800 0.104 0.000 2.175 151 G HA2 -0.248 3.721 3.960 0.016 0.000 0.244 151 G HA3 -0.248 3.721 3.960 0.016 0.000 0.244 151 G C -0.415 174.416 174.900 -0.115 0.000 0.982 151 G CA -0.398 44.688 45.100 -0.023 0.000 0.641 151 G HN 0.454 nan 8.290 nan 0.000 0.527 152 Y N 1.220 121.555 120.300 0.058 0.000 2.377 152 Y HA 0.459 5.018 4.550 0.015 0.000 0.339 152 Y C 1.653 177.488 175.900 -0.108 0.000 1.011 152 Y CA 0.537 58.627 58.100 -0.016 0.000 1.093 152 Y CB 1.755 40.334 38.460 0.198 0.000 1.201 152 Y HN 0.922 nan 8.280 nan 0.000 0.455 153 T N -0.614 113.854 114.554 -0.144 0.000 13.588 153 T HA -0.415 3.944 4.350 0.016 0.000 0.411 153 T C 0.659 175.054 174.700 -0.509 0.000 1.448 153 T CA 2.058 63.904 62.100 -0.424 0.000 2.302 153 T CB -1.332 67.338 68.868 -0.330 0.000 2.729 153 T HN 0.458 nan 8.240 nan 0.000 0.423 154 F N 2.654 122.508 119.950 -0.160 0.000 2.797 154 F HA 0.519 5.056 4.527 0.017 0.000 0.302 154 F C 1.879 177.562 175.800 -0.194 0.000 1.130 154 F CA -0.047 57.772 58.000 -0.302 0.000 1.387 154 F CB 0.030 38.553 39.000 -0.795 0.000 1.107 154 F HN 0.312 nan 8.300 nan 0.000 0.577 155 S N 0.332 116.060 115.700 0.047 0.000 2.565 155 S HA 0.343 4.823 4.470 0.016 0.000 0.274 155 S C 0.600 175.217 174.600 0.029 0.000 1.309 155 S CA -0.678 57.574 58.200 0.086 0.000 1.043 155 S CB 0.924 64.225 63.200 0.168 0.000 0.939 155 S HN 0.340 nan 8.310 nan 0.000 0.504 156 S N 2.746 118.452 115.700 0.010 0.000 2.632 156 S HA 0.860 5.340 4.470 0.016 0.000 0.267 156 S C 0.757 175.301 174.600 -0.092 0.000 1.193 156 S CA 0.025 58.203 58.200 -0.038 0.000 1.003 156 S CB -0.062 63.120 63.200 -0.030 0.000 1.073 156 S HN 1.615 nan 8.310 nan 0.000 0.553 157 G N 0.074 108.785 108.800 -0.148 0.000 2.725 157 G HA2 -0.040 3.929 3.960 0.016 0.000 0.220 157 G HA3 -0.040 3.929 3.960 0.016 0.000 0.220 157 G C -3.067 171.658 174.900 -0.292 0.000 1.357 157 G CA -0.401 44.539 45.100 -0.267 0.000 0.866 157 G HN 0.810 nan 8.290 nan 0.000 0.548 158 P HA 0.396 nan 4.420 nan 0.000 0.277 158 P C -2.414 174.602 177.300 -0.472 0.000 1.276 158 P CA -0.920 61.723 63.100 -0.761 0.000 0.788 158 P CB -0.529 30.518 31.700 -1.088 0.000 1.114 159 P HA 0.106 nan 4.420 nan 0.000 0.268 159 P C 0.849 178.067 177.300 -0.136 0.000 1.208 159 P CA 0.256 63.230 63.100 -0.211 0.000 0.777 159 P CB 0.194 31.823 31.700 -0.119 0.000 0.875 160 L N 1.091 122.262 121.223 -0.087 0.000 2.375 160 L HA -0.006 4.344 4.340 0.016 0.000 0.215 160 L C 1.375 178.229 176.870 -0.026 0.000 1.108 160 L CA 1.015 55.821 54.840 -0.056 0.000 0.830 160 L CB -0.441 41.590 42.059 -0.046 0.000 0.959 160 L HN 0.447 nan 8.230 nan 0.000 0.457 161 D N 0.219 120.610 120.400 -0.016 0.000 2.398 161 D HA 0.029 4.678 4.640 0.016 0.000 0.210 161 D C 0.325 176.638 176.300 0.022 0.000 1.094 161 D CA -0.017 53.986 54.000 0.004 0.000 0.839 161 D CB 0.341 41.144 40.800 0.005 0.000 0.963 161 D HN 0.353 nan 8.370 nan 0.000 0.506 162 K N -0.816 119.603 120.400 0.032 0.000 2.556 162 K HA 0.385 4.715 4.320 0.016 0.000 0.274 162 K C -1.318 175.336 176.600 0.090 0.000 0.966 162 K CA -0.900 55.424 56.287 0.063 0.000 0.865 162 K CB 1.484 34.033 32.500 0.082 0.000 1.444 162 K HN -0.289 nan 8.250 nan 0.000 0.433 163 D N 0.392 120.854 120.400 0.102 0.000 2.368 163 D HA 0.279 4.929 4.640 0.016 0.000 0.240 163 D C -1.419 175.017 176.300 0.228 0.000 1.169 163 D CA 0.256 54.337 54.000 0.133 0.000 0.906 163 D CB 0.452 41.312 40.800 0.100 0.000 1.187 163 D HN 0.417 nan 8.370 nan 0.000 0.435 164 F N 0.742 120.713 119.950 0.036 0.000 2.588 164 F HA 0.580 5.116 4.527 0.014 0.000 0.314 164 F C 0.204 176.116 175.800 0.187 0.000 1.134 164 F CA -0.239 57.790 58.000 0.049 0.000 0.961 164 F CB 1.806 40.741 39.000 -0.109 0.000 1.239 164 F HN 0.344 nan 8.300 nan 0.000 0.448 165 G N 3.962 112.726 108.800 -0.060 0.000 3.222 165 G HA2 0.395 4.364 3.960 0.016 0.000 0.263 165 G HA3 0.395 4.364 3.960 0.016 0.000 0.263 165 G C 0.171 175.076 174.900 0.009 0.000 1.312 165 G CA -0.803 44.336 45.100 0.066 0.000 0.934 165 G HN 0.653 nan 8.290 nan 0.000 0.577 166 L N -0.566 120.699 121.223 0.070 0.000 2.093 166 L HA -0.028 4.322 4.340 0.016 0.000 0.208 166 L C 2.870 179.800 176.870 0.100 0.000 1.085 166 L CA 1.263 56.177 54.840 0.123 0.000 0.755 166 L CB -0.250 41.956 42.059 0.245 0.000 0.904 166 L HN 0.499 nan 8.230 nan 0.000 0.435 167 M N -0.046 119.602 119.600 0.081 0.000 2.159 167 M HA -0.198 4.291 4.480 0.016 0.000 0.263 167 M C 1.729 178.028 176.300 -0.003 0.000 1.063 167 M CA 1.729 57.082 55.300 0.089 0.000 1.110 167 M CB -0.444 32.213 32.600 0.094 0.000 1.374 167 M HN 0.139 nan 8.290 nan 0.000 0.411 168 D N -0.204 120.068 120.400 -0.213 0.000 2.117 168 D HA -0.178 4.471 4.640 0.016 0.000 0.197 168 D C 1.713 177.851 176.300 -0.271 0.000 0.987 168 D CA 1.169 54.882 54.000 -0.478 0.000 0.829 168 D CB -0.544 39.381 40.800 -1.458 0.000 0.961 168 D HN 0.530 nan 8.370 nan 0.000 0.460 169 N N 0.830 119.452 118.700 -0.129 0.000 2.069 169 N HA -0.140 4.610 4.740 0.016 0.000 0.191 169 N C 1.892 177.408 175.510 0.009 0.000 1.031 169 N CA 1.191 54.302 53.050 0.101 0.000 0.852 169 N CB -0.011 38.571 38.487 0.160 0.000 1.018 169 N HN 0.081 nan 8.380 nan 0.000 0.423 170 A N 1.709 124.500 122.820 -0.048 0.000 1.877 170 A HA -0.171 4.159 4.320 0.016 0.000 0.216 170 A C 2.234 179.594 177.584 -0.373 0.000 1.186 170 A CA 1.251 53.156 52.037 -0.219 0.000 0.620 170 A CB -0.614 18.275 19.000 -0.185 0.000 0.822 170 A HN 0.248 nan 8.150 nan 0.000 0.443 171 R N -0.438 119.997 120.500 -0.109 0.000 2.105 171 R HA -0.106 4.244 4.340 0.016 0.000 0.239 171 R C 1.935 178.240 176.300 0.009 0.000 1.135 171 R CA 1.733 57.863 56.100 0.050 0.000 0.967 171 R CB -0.392 30.032 30.300 0.205 0.000 0.861 171 R HN 0.329 nan 8.270 nan 0.000 0.442 172 V N 0.130 120.062 119.914 0.029 0.000 2.295 172 V HA -0.220 3.910 4.120 0.016 0.000 0.246 172 V C 2.351 178.423 176.094 -0.037 0.000 1.049 172 V CA 1.618 63.950 62.300 0.054 0.000 1.024 172 V CB -0.203 31.712 31.823 0.155 0.000 0.648 172 V HN 0.189 nan 8.190 nan 0.000 0.447 173 V N 0.553 120.409 119.914 -0.098 0.000 2.295 173 V HA -0.307 3.823 4.120 0.016 0.000 0.246 173 V C 2.302 178.244 176.094 -0.254 0.000 1.049 173 V CA 2.483 64.677 62.300 -0.176 0.000 1.024 173 V CB -0.726 30.987 31.823 -0.183 0.000 0.648 173 V HN 0.695 nan 8.190 nan 0.000 0.447 174 D N -0.588 119.660 120.400 -0.254 0.000 2.123 174 D HA -0.257 4.392 4.640 0.016 0.000 0.196 174 D C 2.145 178.407 176.300 -0.063 0.000 0.992 174 D CA 1.502 55.413 54.000 -0.148 0.000 0.833 174 D CB -0.074 40.642 40.800 -0.140 0.000 0.954 174 D HN 0.353 nan 8.370 nan 0.000 0.455 175 Q N -0.279 119.499 119.800 -0.036 0.000 2.084 175 Q HA -0.083 4.266 4.340 0.016 0.000 0.202 175 Q C 2.027 177.972 176.000 -0.092 0.000 0.978 175 Q CA 1.016 56.810 55.803 -0.016 0.000 0.844 175 Q CB -0.603 28.148 28.738 0.022 0.000 0.898 175 Q HN 0.445 nan 8.270 nan 0.000 0.426 176 L N -0.638 120.497 121.223 -0.147 0.000 2.012 176 L HA -0.167 4.182 4.340 0.016 0.000 0.210 176 L C 1.918 178.597 176.870 -0.317 0.000 1.073 176 L CA 1.861 56.556 54.840 -0.241 0.000 0.748 176 L CB -0.543 41.347 42.059 -0.281 0.000 0.891 176 L HN 0.268 nan 8.230 nan 0.000 0.431 177 M N -0.588 118.822 119.600 -0.317 0.000 2.159 177 M HA -0.197 4.293 4.480 0.016 0.000 0.263 177 M C 2.252 178.449 176.300 -0.172 0.000 1.063 177 M CA 1.629 56.771 55.300 -0.264 0.000 1.110 177 M CB -1.085 31.118 32.600 -0.661 0.000 1.374 177 M HN 0.286 nan 8.290 nan 0.000 0.411 178 K N 0.168 120.506 120.400 -0.102 0.000 2.057 178 K HA -0.163 4.167 4.320 0.016 0.000 0.207 178 K C 1.602 178.098 176.600 -0.174 0.000 1.049 178 K CA 1.357 57.610 56.287 -0.056 0.000 0.931 178 K CB -0.174 32.341 32.500 0.025 0.000 0.714 178 K HN 0.223 nan 8.250 nan 0.000 0.440 179 D N 0.939 121.222 120.400 -0.194 0.000 2.149 179 D HA -0.137 4.512 4.640 0.016 0.000 0.198 179 D C 1.560 177.642 176.300 -0.363 0.000 0.990 179 D CA 1.033 54.907 54.000 -0.210 0.000 0.839 179 D CB -0.038 40.669 40.800 -0.155 0.000 0.948 179 D HN 0.143 nan 8.370 nan 0.000 0.460 180 L N -0.925 119.945 121.223 -0.588 0.000 2.599 180 L HA 0.178 4.528 4.340 0.016 0.000 0.230 180 L C 1.313 177.430 176.870 -1.254 0.000 1.141 180 L CA 0.415 54.675 54.840 -0.966 0.000 0.877 180 L CB 0.050 41.479 42.059 -1.051 0.000 1.009 180 L HN 0.157 nan 8.230 nan 0.000 0.447 181 G N -0.909 107.373 108.800 -0.862 0.000 2.138 181 G HA2 -0.260 3.710 3.960 0.016 0.000 0.193 181 G HA3 -0.260 3.710 3.960 0.016 0.000 0.193 181 G C 0.108 174.797 174.900 -0.351 0.000 0.998 181 G CA -0.456 44.297 45.100 -0.578 0.000 0.668 181 G HN 0.200 nan 8.290 nan 0.000 0.516 182 F N 1.353 121.283 119.950 -0.032 0.000 2.750 182 F HA 0.442 4.979 4.527 0.015 0.000 0.297 182 F C 2.068 177.979 175.800 0.185 0.000 1.138 182 F CA -0.712 57.337 58.000 0.081 0.000 1.346 182 F CB 0.053 39.095 39.000 0.070 0.000 0.965 182 F HN 0.139 nan 8.300 nan 0.000 0.514 183 G N 0.376 109.314 108.800 0.230 0.000 2.462 183 G HA2 -0.283 3.686 3.960 0.016 0.000 0.220 183 G HA3 -0.283 3.686 3.960 0.016 0.000 0.220 183 G C 1.768 176.782 174.900 0.190 0.000 1.121 183 G CA 1.313 46.533 45.100 0.199 0.000 0.758 183 G HN 0.454 nan 8.290 nan 0.000 0.559 184 S N -0.728 115.091 115.700 0.198 0.000 2.481 184 S HA 0.427 4.906 4.470 0.016 0.000 0.231 184 S C 0.985 175.697 174.600 0.186 0.000 0.996 184 S CA 0.634 58.931 58.200 0.161 0.000 0.942 184 S CB 0.064 63.357 63.200 0.156 0.000 0.768 184 S HN 1.371 nan 8.310 nan 0.000 0.520 185 G N 0.170 109.143 108.800 0.288 0.000 2.322 185 G HA2 0.421 4.390 3.960 0.016 0.000 0.289 185 G HA3 0.421 4.390 3.960 0.016 0.000 0.289 185 G C -1.309 173.853 174.900 0.436 0.000 1.687 185 G CA -0.611 44.673 45.100 0.307 0.000 0.944 185 G HN 0.732 nan 8.290 nan 0.000 0.718 186 Y N -0.502 119.951 120.300 0.256 0.000 2.625 186 Y HA 0.856 5.415 4.550 0.015 0.000 0.338 186 Y C -0.752 175.169 175.900 0.035 0.000 1.123 186 Y CA -1.935 56.169 58.100 0.007 0.000 1.046 186 Y CB 1.224 39.648 38.460 -0.060 0.000 1.299 186 Y HN 0.586 nan 8.280 nan 0.000 0.464 187 I N 3.073 123.694 120.570 0.085 0.000 2.562 187 I HA 0.399 4.579 4.170 0.016 0.000 0.301 187 I C -0.834 175.363 176.117 0.134 0.000 1.003 187 I CA -1.088 60.264 61.300 0.087 0.000 1.127 187 I CB 1.783 39.757 38.000 -0.043 0.000 1.304 187 I HN 0.446 nan 8.210 nan 0.000 0.446 188 I N 4.755 125.418 120.570 0.155 0.000 2.404 188 I HA 0.326 4.506 4.170 0.016 0.000 0.293 188 I C -0.204 175.954 176.117 0.069 0.000 0.992 188 I CA -0.522 60.836 61.300 0.096 0.000 1.149 188 I CB 1.487 39.561 38.000 0.122 0.000 1.315 188 I HN 0.529 nan 8.210 nan 0.000 0.446 189 Q N 4.259 124.060 119.800 0.002 0.000 2.316 189 Q HA 0.704 5.053 4.340 0.016 0.000 0.264 189 Q C -0.710 175.329 176.000 0.064 0.000 0.987 189 Q CA -0.484 55.352 55.803 0.054 0.000 0.852 189 Q CB 2.339 31.070 28.738 -0.011 0.000 1.287 189 Q HN 0.913 nan 8.270 nan 0.000 0.448 190 G N 0.816 109.692 108.800 0.127 0.000 2.667 190 G HA2 0.742 4.711 3.960 0.016 0.000 0.298 190 G HA3 0.742 4.711 3.960 0.016 0.000 0.298 190 G C -1.181 173.809 174.900 0.151 0.000 1.377 190 G CA -0.272 44.907 45.100 0.133 0.000 0.964 190 G HN 0.620 nan 8.290 nan 0.000 0.493 191 G N -0.510 108.368 108.800 0.130 0.000 2.642 191 G HA2 0.614 4.584 3.960 0.016 0.000 0.293 191 G HA3 0.614 4.584 3.960 0.016 0.000 0.293 191 G C -0.383 174.478 174.900 -0.065 0.000 1.341 191 G CA 0.601 45.735 45.100 0.056 0.000 0.916 191 G HN 0.969 nan 8.290 nan 0.000 0.474 192 D N -1.136 119.054 120.400 -0.350 0.000 3.321 192 D HA -0.283 4.366 4.640 0.016 0.000 0.178 192 D C 1.903 178.035 176.300 -0.279 0.000 1.208 192 D CA 2.083 55.709 54.000 -0.624 0.000 1.074 192 D CB -0.810 39.797 40.800 -0.323 0.000 0.560 192 D HN 0.313 nan 8.370 nan 0.000 0.618 193 I N -0.063 120.188 120.570 -0.532 0.000 2.264 193 I HA -0.121 4.058 4.170 0.016 0.000 0.248 193 I C 2.468 178.464 176.117 -0.201 0.000 1.111 193 I CA 1.512 62.390 61.300 -0.702 0.000 1.382 193 I CB -0.666 36.838 38.000 -0.827 0.000 1.060 193 I HN 0.493 nan 8.210 nan 0.000 0.418 194 G N 0.493 109.212 108.800 -0.136 0.000 2.462 194 G HA2 -0.296 3.673 3.960 0.016 0.000 0.220 194 G HA3 -0.296 3.673 3.960 0.016 0.000 0.220 194 G C 1.778 176.723 174.900 0.074 0.000 1.121 194 G CA 1.150 46.222 45.100 -0.046 0.000 0.758 194 G HN 0.537 nan 8.290 nan 0.000 0.559 195 S N -0.499 115.303 115.700 0.169 0.000 2.428 195 S HA 0.042 4.522 4.470 0.016 0.000 0.230 195 S C 2.063 176.853 174.600 0.317 0.000 1.014 195 S CA 0.805 59.175 58.200 0.284 0.000 0.957 195 S CB -0.387 63.086 63.200 0.456 0.000 0.784 195 S HN 0.274 nan 8.310 nan 0.000 0.499 196 F N 2.238 122.342 119.950 0.256 0.000 2.187 196 F HA 0.101 4.640 4.527 0.020 0.000 0.295 196 F C 2.254 178.127 175.800 0.121 0.000 1.091 196 F CA 0.836 58.987 58.000 0.253 0.000 1.308 196 F CB -0.218 39.024 39.000 0.403 0.000 1.030 196 F HN 0.027 nan 8.300 nan 0.000 0.487 197 V N 0.171 120.213 119.914 0.214 0.000 2.287 197 V HA -0.291 3.838 4.120 0.016 0.000 0.248 197 V C 2.738 178.829 176.094 -0.004 0.000 1.053 197 V CA 2.044 64.391 62.300 0.079 0.000 1.027 197 V CB -1.696 30.143 31.823 0.027 0.000 0.646 197 V HN 0.518 nan 8.190 nan 0.000 0.447 198 G N -0.445 108.366 108.800 0.019 0.000 2.440 198 G HA2 -0.322 3.648 3.960 0.016 0.000 0.218 198 G HA3 -0.322 3.648 3.960 0.016 0.000 0.218 198 G C 1.702 176.585 174.900 -0.029 0.000 1.154 198 G CA 1.029 46.139 45.100 0.017 0.000 0.767 198 G HN 0.465 nan 8.290 nan 0.000 0.552 199 R N -0.030 120.407 120.500 -0.104 0.000 2.083 199 R HA 0.034 4.383 4.340 0.016 0.000 0.237 199 R C 2.558 178.728 176.300 -0.217 0.000 1.137 199 R CA 1.209 57.168 56.100 -0.235 0.000 0.951 199 R CB -0.391 29.663 30.300 -0.410 0.000 0.851 199 R HN 0.394 nan 8.270 nan 0.000 0.434 200 L N 0.618 121.708 121.223 -0.222 0.000 2.083 200 L HA -0.196 4.153 4.340 0.016 0.000 0.209 200 L C 2.456 179.417 176.870 0.153 0.000 1.083 200 L CA 1.097 55.907 54.840 -0.051 0.000 0.752 200 L CB -0.415 41.656 42.059 0.020 0.000 0.899 200 L HN 0.283 nan 8.230 nan 0.000 0.433 201 L N -0.446 120.816 121.223 0.064 0.000 2.017 201 L HA -0.144 4.206 4.340 0.016 0.000 0.208 201 L C 2.703 179.678 176.870 0.174 0.000 1.073 201 L CA 1.477 56.380 54.840 0.105 0.000 0.745 201 L CB -1.158 40.891 42.059 -0.018 0.000 0.894 201 L HN 0.309 nan 8.230 nan 0.000 0.432 202 G N -0.612 108.229 108.800 0.068 0.000 2.418 202 G HA2 -0.186 3.783 3.960 0.016 0.000 0.217 202 G HA3 -0.186 3.783 3.960 0.016 0.000 0.217 202 G C 1.576 176.509 174.900 0.055 0.000 1.158 202 G CA 0.936 46.061 45.100 0.042 0.000 0.771 202 G HN 0.198 nan 8.290 nan 0.000 0.545 203 V N 0.559 120.496 119.914 0.039 0.000 2.379 203 V HA 0.115 4.245 4.120 0.016 0.000 0.245 203 V C 2.614 178.746 176.094 0.064 0.000 1.044 203 V CA 2.055 64.382 62.300 0.045 0.000 1.036 203 V CB -0.178 31.637 31.823 -0.014 0.000 0.664 203 V HN 0.478 nan 8.190 nan 0.000 0.453 204 G N -2.232 106.628 108.800 0.100 0.000 3.274 204 G HA2 0.238 4.207 3.960 0.016 0.000 0.250 204 G HA3 0.238 4.207 3.960 0.016 0.000 0.250 204 G C -0.104 174.659 174.900 -0.229 0.000 1.024 204 G CA -0.059 45.004 45.100 -0.062 0.000 0.840 204 G HN 0.346 nan 8.290 nan 0.000 0.522 205 F N 1.344 121.299 119.950 0.008 0.000 2.403 205 F HA 0.394 4.930 4.527 0.014 0.000 0.355 205 F C 0.498 176.287 175.800 -0.019 0.000 1.119 205 F CA -1.254 56.756 58.000 0.018 0.000 1.007 205 F CB 1.997 41.036 39.000 0.065 0.000 1.194 205 F HN -0.151 nan 8.300 nan 0.000 0.443 206 D N 2.194 122.648 120.400 0.090 0.000 2.178 206 D HA -0.152 4.497 4.640 0.016 0.000 0.201 206 D C 2.137 178.439 176.300 0.003 0.000 0.980 206 D CA 1.342 55.361 54.000 0.032 0.000 0.842 206 D CB 0.036 40.844 40.800 0.013 0.000 0.948 206 D HN 0.573 nan 8.370 nan 0.000 0.472 207 A N -0.012 122.823 122.820 0.025 0.000 2.015 207 A HA -0.084 4.245 4.320 0.016 0.000 0.219 207 A C 1.381 178.636 177.584 -0.548 0.000 1.163 207 A CA 0.285 52.273 52.037 -0.081 0.000 0.646 207 A CB -0.439 18.658 19.000 0.162 0.000 0.806 207 A HN 0.383 nan 8.150 nan 0.000 0.448 208 C N 1.521 120.480 119.300 -0.569 0.000 2.555 208 C HA 0.398 4.868 4.460 0.016 0.000 0.385 208 C C 1.339 176.196 174.990 -0.221 0.000 1.296 208 C CA -0.538 58.085 59.018 -0.660 0.000 1.757 208 C CB -0.534 27.064 27.740 -0.236 0.000 2.445 208 C HN 0.445 nan 8.230 nan 0.000 0.571 209 K N 3.738 124.063 120.400 -0.125 0.000 2.348 209 K HA 0.344 4.673 4.320 0.016 0.000 0.194 209 K C 0.438 177.103 176.600 0.108 0.000 1.052 209 K CA 0.583 56.885 56.287 0.025 0.000 1.004 209 K CB 0.390 32.943 32.500 0.088 0.000 0.873 209 K HN 0.772 nan 8.250 nan 0.000 0.523 210 A N 0.370 123.287 122.820 0.163 0.000 2.604 210 A HA 0.606 4.935 4.320 0.016 0.000 0.295 210 A C -1.468 176.314 177.584 0.330 0.000 1.067 210 A CA -0.618 51.590 52.037 0.285 0.000 0.683 210 A CB 1.660 20.840 19.000 0.301 0.000 1.281 210 A HN -0.140 nan 8.150 nan 0.000 0.407 211 V N 2.814 122.979 119.914 0.418 0.000 2.577 211 V HA 0.467 4.597 4.120 0.016 0.000 0.303 211 V C -0.719 175.485 176.094 0.183 0.000 1.042 211 V CA -0.511 61.965 62.300 0.293 0.000 0.872 211 V CB 1.711 33.654 31.823 0.200 0.000 0.998 211 V HN 0.969 nan 8.190 nan 0.000 0.423 212 H N 5.874 124.858 119.070 -0.143 0.000 2.481 212 H HA 0.710 5.275 4.556 0.016 0.000 0.333 212 H C -1.702 173.558 175.328 -0.114 0.000 1.066 212 H CA -0.502 55.279 56.048 -0.446 0.000 1.209 212 H CB 1.684 30.997 29.762 -0.747 0.000 1.445 212 H HN 0.539 nan 8.280 nan 0.000 0.488 213 L N 3.936 124.848 121.223 -0.519 0.000 2.354 213 L HA 0.276 4.625 4.340 0.016 0.000 0.269 213 L C 0.572 176.969 176.870 -0.789 0.000 1.005 213 L CA -0.813 53.864 54.840 -0.272 0.000 0.819 213 L CB 1.972 44.164 42.059 0.222 0.000 1.311 213 L HN 0.717 nan 8.230 nan 0.000 0.423 214 N N 0.328 118.772 118.700 -0.426 0.000 2.235 214 N HA 0.267 5.017 4.740 0.016 0.000 0.231 214 N C -0.708 174.682 175.510 -0.200 0.000 1.177 214 N CA -0.247 52.489 53.050 -0.524 0.000 0.874 214 N CB 0.615 39.085 38.487 -0.029 0.000 1.097 214 N HN 0.391 nan 8.380 nan 0.000 0.518 215 F N 0.454 120.327 119.950 -0.128 0.000 2.635 215 F HA 0.518 5.053 4.527 0.014 0.000 0.314 215 F C -1.795 174.309 175.800 0.508 0.000 1.119 215 F CA -1.215 56.932 58.000 0.244 0.000 1.000 215 F CB 1.478 40.574 39.000 0.161 0.000 1.278 215 F HN 0.090 nan 8.300 nan 0.000 0.446 216 C N 6.301 125.615 119.300 0.024 0.000 2.481 216 C HA 0.397 4.867 4.460 0.016 0.000 0.324 216 C C 0.341 175.179 174.990 -0.253 0.000 1.170 216 C CA -0.548 58.524 59.018 0.090 0.000 1.361 216 C CB 0.798 28.597 27.740 0.098 0.000 1.977 216 C HN 1.019 nan 8.230 nan 0.000 0.459 217 N N 4.242 122.967 118.700 0.043 0.000 2.322 217 N HA 0.069 4.819 4.740 0.016 0.000 0.194 217 N C 0.729 176.120 175.510 -0.199 0.000 1.126 217 N CA -0.206 52.843 53.050 -0.001 0.000 0.845 217 N CB 0.074 38.736 38.487 0.292 0.000 0.976 217 N HN 0.868 nan 8.380 nan 0.000 0.475 218 M N 0.671 120.005 119.600 -0.444 0.000 2.250 218 M HA 0.131 4.620 4.480 0.016 0.000 0.325 218 M C 0.334 176.441 176.300 -0.321 0.000 1.084 218 M CA -0.049 54.818 55.300 -0.721 0.000 1.161 218 M CB 0.827 32.935 32.600 -0.820 0.000 1.481 218 M HN -0.141 nan 8.290 nan 0.000 0.449 219 S N 1.644 117.172 115.700 -0.287 0.000 2.719 219 S HA 0.798 5.278 4.470 0.016 0.000 0.285 219 S C 0.124 174.521 174.600 -0.339 0.000 1.137 219 S CA -0.646 57.442 58.200 -0.187 0.000 1.012 219 S CB 0.965 64.078 63.200 -0.145 0.000 1.134 219 S HN 1.064 nan 8.310 nan 0.000 0.544 220 A N 2.273 124.836 122.820 -0.428 0.000 2.546 220 A HA 0.412 4.741 4.320 0.016 0.000 0.243 220 A C -2.130 175.009 177.584 -0.741 0.000 1.063 220 A CA -0.929 50.516 52.037 -0.986 0.000 0.757 220 A CB -0.988 17.663 19.000 -0.582 0.000 0.991 220 A HN 0.666 nan 8.150 nan 0.000 0.503 221 P HA 0.197 nan 4.420 nan 0.000 0.276 221 P C -2.211 174.879 177.300 -0.348 0.000 1.253 221 P CA -1.321 61.471 63.100 -0.513 0.000 0.766 221 P CB 0.630 32.022 31.700 -0.513 0.000 0.845 222 P HA -0.149 nan 4.420 nan 0.000 0.216 222 P C 0.705 177.936 177.300 -0.116 0.000 1.153 222 P CA 1.588 64.603 63.100 -0.140 0.000 0.858 222 P CB 0.046 31.691 31.700 -0.091 0.000 0.789 223 E N -0.479 119.658 120.200 -0.106 0.000 2.368 223 E HA 0.341 4.701 4.350 0.016 0.000 0.188 223 E C 0.784 177.338 176.600 -0.077 0.000 1.061 223 E CA -0.123 56.232 56.400 -0.075 0.000 0.933 223 E CB -0.371 29.297 29.700 -0.054 0.000 1.091 223 E HN 0.156 nan 8.360 nan 0.000 0.458 224 G N 2.688 111.420 108.800 -0.113 0.000 2.760 224 G HA2 -0.200 3.769 3.960 0.016 0.000 0.246 224 G HA3 -0.200 3.769 3.960 0.016 0.000 0.246 224 G C -2.674 172.167 174.900 -0.098 0.000 1.359 224 G CA -1.062 43.986 45.100 -0.088 0.000 0.861 224 G HN 0.049 nan 8.290 nan 0.000 0.541 225 P HA 0.392 nan 4.420 nan 0.000 0.271 225 P C 0.622 178.028 177.300 0.176 0.000 1.218 225 P CA 0.480 63.636 63.100 0.093 0.000 0.780 225 P CB 1.043 32.831 31.700 0.146 0.000 0.901 226 S N 2.110 117.887 115.700 0.128 0.000 2.600 226 S HA 0.145 4.624 4.470 0.016 0.000 0.265 226 S C 1.687 176.423 174.600 0.226 0.000 1.325 226 S CA -0.704 57.582 58.200 0.143 0.000 1.002 226 S CB 0.068 63.308 63.200 0.067 0.000 0.921 226 S HN 0.288 nan 8.310 nan 0.000 0.554 227 I N 0.922 121.626 120.570 0.224 0.000 2.264 227 I HA -0.159 4.020 4.170 0.016 0.000 0.248 227 I C 2.351 178.498 176.117 0.050 0.000 1.111 227 I CA 1.589 62.980 61.300 0.151 0.000 1.382 227 I CB -1.708 36.368 38.000 0.126 0.000 1.060 227 I HN 0.695 nan 8.210 nan 0.000 0.418 228 E N 1.012 121.240 120.200 0.046 0.000 2.204 228 E HA -0.159 4.200 4.350 0.016 0.000 0.195 228 E C 2.205 178.807 176.600 0.002 0.000 0.990 228 E CA 1.479 57.889 56.400 0.015 0.000 0.821 228 E CB -0.248 29.461 29.700 0.015 0.000 0.750 228 E HN 0.560 nan 8.360 nan 0.000 0.477 229 S N -0.275 115.435 115.700 0.016 0.000 2.522 229 S HA 0.037 4.516 4.470 0.016 0.000 0.227 229 S C 0.739 175.317 174.600 -0.037 0.000 0.986 229 S CA -0.114 58.085 58.200 -0.002 0.000 0.929 229 S CB -0.224 62.988 63.200 0.020 0.000 0.769 229 S HN 0.052 nan 8.310 nan 0.000 0.529 230 L N 2.993 124.182 121.223 -0.057 0.000 2.395 230 L HA 0.364 4.713 4.340 0.016 0.000 0.269 230 L C 0.970 177.773 176.870 -0.113 0.000 1.133 230 L CA -0.660 54.105 54.840 -0.126 0.000 0.812 230 L CB 0.872 42.810 42.059 -0.201 0.000 1.125 230 L HN 0.305 nan 8.230 nan 0.000 0.452 231 S N 1.311 116.931 115.700 -0.134 0.000 2.589 231 S HA 0.182 4.661 4.470 0.016 0.000 0.265 231 S C 1.169 175.709 174.600 -0.100 0.000 1.342 231 S CA -0.125 58.009 58.200 -0.110 0.000 1.005 231 S CB 1.303 64.429 63.200 -0.123 0.000 0.909 231 S HN 0.715 nan 8.310 nan 0.000 0.555 232 A N 2.146 124.921 122.820 -0.074 0.000 1.917 232 A HA 0.045 4.374 4.320 0.016 0.000 0.219 232 A C 2.454 180.001 177.584 -0.063 0.000 1.182 232 A CA 2.130 54.131 52.037 -0.060 0.000 0.633 232 A CB -1.765 17.209 19.000 -0.044 0.000 0.819 232 A HN 1.423 nan 8.150 nan 0.000 0.448 233 A N -0.429 122.350 122.820 -0.069 0.000 1.902 233 A HA -0.173 4.157 4.320 0.016 0.000 0.217 233 A C 1.927 179.461 177.584 -0.083 0.000 1.181 233 A CA 1.691 53.691 52.037 -0.061 0.000 0.623 233 A CB -0.525 18.436 19.000 -0.064 0.000 0.818 233 A HN 0.649 nan 8.150 nan 0.000 0.443 234 E N -0.223 119.894 120.200 -0.139 0.000 2.106 234 E HA -0.157 4.202 4.350 0.016 0.000 0.192 234 E C 2.021 178.506 176.600 -0.192 0.000 0.984 234 E CA 1.150 57.431 56.400 -0.199 0.000 0.806 234 E CB -0.113 29.419 29.700 -0.280 0.000 0.750 234 E HN 0.551 nan 8.360 nan 0.000 0.458 235 K N 0.833 121.144 120.400 -0.149 0.000 2.097 235 K HA -0.171 4.158 4.320 0.016 0.000 0.206 235 K C 2.018 178.569 176.600 -0.081 0.000 1.049 235 K CA 1.137 57.353 56.287 -0.118 0.000 0.933 235 K CB -0.045 32.407 32.500 -0.079 0.000 0.717 235 K HN 0.158 nan 8.250 nan 0.000 0.442 236 E N -0.077 120.088 120.200 -0.057 0.000 2.077 236 E HA -0.156 4.203 4.350 0.016 0.000 0.193 236 E C 2.150 178.736 176.600 -0.023 0.000 0.989 236 E CA 1.070 57.453 56.400 -0.029 0.000 0.800 236 E CB -0.176 29.517 29.700 -0.012 0.000 0.746 236 E HN 0.444 nan 8.360 nan 0.000 0.452 237 G N 1.543 110.327 108.800 -0.026 0.000 2.418 237 G HA2 -0.230 3.739 3.960 0.016 0.000 0.217 237 G HA3 -0.230 3.739 3.960 0.016 0.000 0.217 237 G C 1.514 176.378 174.900 -0.060 0.000 1.158 237 G CA 0.530 45.627 45.100 -0.006 0.000 0.771 237 G HN 0.083 nan 8.290 nan 0.000 0.545 238 I N 1.951 122.447 120.570 -0.122 0.000 2.286 238 I HA -0.113 4.066 4.170 0.016 0.000 0.248 238 I C 3.234 179.327 176.117 -0.041 0.000 1.115 238 I CA 1.042 62.269 61.300 -0.121 0.000 1.392 238 I CB -1.376 36.516 38.000 -0.181 0.000 1.065 238 I HN 0.260 nan 8.210 nan 0.000 0.418 239 A N 1.049 123.850 122.820 -0.032 0.000 1.902 239 A HA -0.208 4.122 4.320 0.016 0.000 0.217 239 A C 2.474 180.063 177.584 0.009 0.000 1.181 239 A CA 1.399 53.432 52.037 -0.006 0.000 0.623 239 A CB -0.571 18.424 19.000 -0.007 0.000 0.818 239 A HN 0.343 nan 8.150 nan 0.000 0.443 240 R N -1.393 119.111 120.500 0.006 0.000 2.096 240 R HA -0.077 4.272 4.340 0.016 0.000 0.235 240 R C 2.284 178.612 176.300 0.046 0.000 1.127 240 R CA 1.333 57.447 56.100 0.024 0.000 0.968 240 R CB -0.388 29.917 30.300 0.008 0.000 0.861 240 R HN 0.549 nan 8.270 nan 0.000 0.440 241 M N 1.140 120.750 119.600 0.016 0.000 2.086 241 M HA -0.160 4.330 4.480 0.016 0.000 0.261 241 M C 1.568 177.905 176.300 0.063 0.000 1.067 241 M CA 1.804 57.125 55.300 0.034 0.000 1.116 241 M CB -0.265 32.329 32.600 -0.009 0.000 1.348 241 M HN 0.035 nan 8.290 nan 0.000 0.407 242 E N 0.189 120.410 120.200 0.035 0.000 2.160 242 E HA -0.241 4.119 4.350 0.016 0.000 0.195 242 E C 1.924 178.542 176.600 0.030 0.000 0.991 242 E CA 1.218 57.632 56.400 0.024 0.000 0.810 242 E CB -0.419 29.292 29.700 0.019 0.000 0.742 242 E HN 0.583 nan 8.360 nan 0.000 0.466 243 K N 0.022 120.455 120.400 0.055 0.000 2.076 243 K HA -0.095 4.234 4.320 0.016 0.000 0.204 243 K C 2.100 178.757 176.600 0.094 0.000 1.051 243 K CA 0.537 56.861 56.287 0.062 0.000 0.949 243 K CB -0.199 32.339 32.500 0.063 0.000 0.726 243 K HN 0.005 nan 8.250 nan 0.000 0.443 244 F N 1.380 121.331 119.950 0.002 0.000 2.134 244 F HA -0.173 4.364 4.527 0.017 0.000 0.299 244 F C 1.856 177.678 175.800 0.036 0.000 1.097 244 F CA 1.348 59.368 58.000 0.034 0.000 1.264 244 F CB -0.007 38.988 39.000 -0.009 0.000 1.001 244 F HN 0.018 nan 8.300 nan 0.000 0.479 245 M N 0.186 119.744 119.600 -0.069 0.000 2.557 245 M HA -0.040 4.450 4.480 0.016 0.000 0.259 245 M C 1.862 178.045 176.300 -0.195 0.000 1.086 245 M CA 1.618 56.733 55.300 -0.309 0.000 1.096 245 M CB -1.681 30.764 32.600 -0.258 0.000 1.424 245 M HN 0.424 nan 8.290 nan 0.000 0.488 246 T N -4.923 109.577 114.554 -0.090 0.000 2.987 246 T HA 0.083 4.442 4.350 0.016 0.000 0.248 246 T C 1.314 176.009 174.700 -0.009 0.000 0.997 246 T CA 0.544 62.623 62.100 -0.034 0.000 1.013 246 T CB 0.185 69.044 68.868 -0.015 0.000 1.077 246 T HN 0.177 nan 8.240 nan 0.000 0.483 247 D N 0.996 121.389 120.400 -0.012 0.000 2.423 247 D HA 0.264 4.914 4.640 0.016 0.000 0.212 247 D C 1.933 178.230 176.300 -0.004 0.000 1.060 247 D CA 0.539 54.544 54.000 0.009 0.000 0.872 247 D CB 0.021 40.834 40.800 0.021 0.000 1.012 247 D HN 0.445 nan 8.370 nan 0.000 0.503 248 G N -1.353 107.402 108.800 -0.075 0.000 3.277 248 G HA2 -0.029 3.941 3.960 0.016 0.000 0.243 248 G HA3 -0.029 3.941 3.960 0.016 0.000 0.243 248 G C 0.278 175.068 174.900 -0.183 0.000 1.107 248 G CA -0.116 44.915 45.100 -0.115 0.000 0.771 248 G HN 0.214 nan 8.290 nan 0.000 0.544 249 Y N 0.813 120.916 120.300 -0.329 0.000 2.481 249 Y HA 0.486 5.042 4.550 0.011 0.000 0.247 249 Y C 2.288 178.041 175.900 -0.246 0.000 1.151 249 Y CA -0.272 57.618 58.100 -0.350 0.000 1.238 249 Y CB 0.532 38.756 38.460 -0.394 0.000 1.179 249 Y HN 0.177 nan 8.280 nan 0.000 0.524 250 A N 0.117 122.894 122.820 -0.071 0.000 1.940 250 A HA -0.255 4.074 4.320 0.016 0.000 0.219 250 A C 1.968 179.434 177.584 -0.197 0.000 1.176 250 A CA 2.104 54.084 52.037 -0.096 0.000 0.631 250 A CB -1.353 17.643 19.000 -0.007 0.000 0.814 250 A HN 0.700 nan 8.150 nan 0.000 0.446 251 Y N -0.869 119.241 120.300 -0.316 0.000 2.165 251 Y HA -0.035 4.528 4.550 0.021 0.000 0.286 251 Y C 2.375 177.917 175.900 -0.595 0.000 1.155 251 Y CA 0.771 58.625 58.100 -0.409 0.000 1.164 251 Y CB -1.209 36.838 38.460 -0.689 0.000 0.978 251 Y HN 0.204 nan 8.280 nan 0.000 0.513 252 A N 1.230 122.876 122.820 -1.957 0.000 1.930 252 A HA -0.082 4.247 4.320 0.016 0.000 0.217 252 A C 2.186 179.324 177.584 -0.744 0.000 1.175 252 A CA 1.884 52.995 52.037 -1.544 0.000 0.627 252 A CB -0.661 17.282 19.000 -1.762 0.000 0.815 252 A HN 0.497 nan 8.150 nan 0.000 0.443 253 M N -0.635 118.599 119.600 -0.610 0.000 2.159 253 M HA -0.121 4.368 4.480 0.016 0.000 0.263 253 M C 1.959 178.189 176.300 -0.116 0.000 1.063 253 M CA 1.846 57.000 55.300 -0.243 0.000 1.110 253 M CB -1.175 31.344 32.600 -0.135 0.000 1.374 253 M HN 0.589 nan 8.290 nan 0.000 0.411 254 E N -0.067 120.076 120.200 -0.094 0.000 2.072 254 E HA -0.145 4.215 4.350 0.016 0.000 0.191 254 E C 1.825 178.473 176.600 0.079 0.000 0.985 254 E CA 1.560 57.993 56.400 0.055 0.000 0.801 254 E CB -0.278 29.554 29.700 0.221 0.000 0.750 254 E HN 0.625 nan 8.360 nan 0.000 0.452 255 H N -0.736 118.238 119.070 -0.159 0.000 2.387 255 H HA -0.101 4.463 4.556 0.014 0.000 0.299 255 H C 2.218 177.457 175.328 -0.147 0.000 1.099 255 H CA 1.233 57.095 56.048 -0.311 0.000 1.315 255 H CB 0.079 29.275 29.762 -0.943 0.000 1.380 255 H HN 0.304 nan 8.280 nan 0.000 0.513 256 S N 0.090 115.827 115.700 0.062 0.000 2.406 256 S HA -0.118 4.362 4.470 0.016 0.000 0.224 256 S C 2.245 176.885 174.600 0.066 0.000 1.030 256 S CA 1.192 59.457 58.200 0.109 0.000 0.958 256 S CB -0.344 62.922 63.200 0.109 0.000 0.811 256 S HN 0.533 nan 8.310 nan 0.000 0.489 257 T N -1.114 113.464 114.554 0.041 0.000 3.031 257 T HA 0.300 4.660 4.350 0.016 0.000 0.254 257 T C 1.090 175.813 174.700 0.039 0.000 1.060 257 T CA -0.097 62.027 62.100 0.039 0.000 1.135 257 T CB -0.008 68.878 68.868 0.031 0.000 0.896 257 T HN 0.154 nan 8.240 nan 0.000 0.472 258 R N 1.435 121.958 120.500 0.039 0.000 2.795 258 R HA 0.297 4.646 4.340 0.016 0.000 0.320 258 R C -2.255 174.064 176.300 0.031 0.000 1.223 258 R CA -1.852 54.271 56.100 0.038 0.000 1.305 258 R CB 0.816 31.141 30.300 0.042 0.000 1.318 258 R HN 0.341 nan 8.270 nan 0.000 0.636 259 P HA -0.130 nan 4.420 nan 0.000 0.218 259 P C 1.430 178.712 177.300 -0.029 0.000 1.148 259 P CA 1.072 64.147 63.100 -0.041 0.000 0.822 259 P CB 0.461 32.128 31.700 -0.055 0.000 0.784 260 S N -0.959 114.748 115.700 0.012 0.000 2.355 260 S HA -0.112 4.367 4.470 0.016 0.000 0.222 260 S C 1.995 176.673 174.600 0.130 0.000 1.031 260 S CA 2.057 60.289 58.200 0.052 0.000 0.993 260 S CB -1.187 62.068 63.200 0.090 0.000 0.859 260 S HN 0.151 nan 8.310 nan 0.000 0.453 261 T N 2.163 116.778 114.554 0.102 0.000 2.674 261 T HA -0.074 4.286 4.350 0.016 0.000 0.265 261 T C 1.724 176.464 174.700 0.066 0.000 1.039 261 T CA 1.546 63.705 62.100 0.097 0.000 1.150 261 T CB -0.476 68.423 68.868 0.051 0.000 0.864 261 T HN 0.379 nan 8.240 nan 0.000 0.427 262 I N 1.525 122.110 120.570 0.025 0.000 2.394 262 I HA 0.033 4.213 4.170 0.016 0.000 0.251 262 I C 2.417 178.574 176.117 0.066 0.000 1.136 262 I CA 0.972 62.243 61.300 -0.048 0.000 1.425 262 I CB -0.936 37.016 38.000 -0.081 0.000 1.079 262 I HN 0.254 nan 8.210 nan 0.000 0.425 263 G N -0.368 108.519 108.800 0.145 0.000 2.446 263 G HA2 -0.278 3.692 3.960 0.016 0.000 0.217 263 G HA3 -0.278 3.692 3.960 0.016 0.000 0.217 263 G C 1.696 176.590 174.900 -0.010 0.000 1.168 263 G CA 1.029 46.210 45.100 0.135 0.000 0.771 263 G HN 0.471 nan 8.290 nan 0.000 0.551 264 H N -0.118 118.967 119.070 0.025 0.000 2.357 264 H HA -0.000 4.564 4.556 0.014 0.000 0.301 264 H C 2.902 178.222 175.328 -0.013 0.000 1.082 264 H CA 1.201 57.250 56.048 0.002 0.000 1.342 264 H CB -0.379 29.380 29.762 -0.006 0.000 1.389 264 H HN 0.177 nan 8.280 nan 0.000 0.511 265 V N 1.528 121.484 119.914 0.070 0.000 2.252 265 V HA -0.259 3.871 4.120 0.016 0.000 0.249 265 V C 2.727 178.788 176.094 -0.056 0.000 1.056 265 V CA 1.650 63.939 62.300 -0.019 0.000 1.022 265 V CB -0.591 31.172 31.823 -0.100 0.000 0.641 265 V HN 0.289 nan 8.190 nan 0.000 0.445 266 L N -0.562 120.560 121.223 -0.169 0.000 2.313 266 L HA -0.028 4.321 4.340 0.016 0.000 0.214 266 L C 2.364 179.275 176.870 0.070 0.000 1.119 266 L CA 0.857 55.587 54.840 -0.184 0.000 0.809 266 L CB -0.469 41.196 42.059 -0.656 0.000 0.933 266 L HN 0.278 nan 8.230 nan 0.000 0.449 267 S N -0.249 115.493 115.700 0.071 0.000 2.489 267 S HA -0.099 4.381 4.470 0.016 0.000 0.228 267 S C 2.194 176.911 174.600 0.194 0.000 0.995 267 S CA 1.124 59.366 58.200 0.071 0.000 0.934 267 S CB -0.012 63.161 63.200 -0.045 0.000 0.771 267 S HN 0.599 nan 8.310 nan 0.000 0.522 268 S N 0.619 116.434 115.700 0.192 0.000 2.402 268 S HA 0.068 4.547 4.470 0.016 0.000 0.229 268 S C 0.829 175.582 174.600 0.255 0.000 1.021 268 S CA 0.566 58.878 58.200 0.186 0.000 0.974 268 S CB -0.059 63.206 63.200 0.108 0.000 0.800 268 S HN 0.289 nan 8.310 nan 0.000 0.484 269 S N 0.788 116.644 115.700 0.260 0.000 2.546 269 S HA 0.516 4.995 4.470 0.016 0.000 0.272 269 S C -2.571 171.946 174.600 -0.140 0.000 1.140 269 S CA -1.352 56.876 58.200 0.047 0.000 0.920 269 S CB 1.996 65.191 63.200 -0.008 0.000 1.083 269 S HN 0.019 nan 8.310 nan 0.000 0.476 270 P HA -0.019 nan 4.420 nan 0.000 0.220 270 P C 1.463 178.689 177.300 -0.123 0.000 1.148 270 P CA 0.608 63.207 63.100 -0.835 0.000 0.803 270 P CB 0.009 30.802 31.700 -1.511 0.000 0.782 271 I N 0.178 120.684 120.570 -0.106 0.000 2.353 271 I HA -0.115 4.064 4.170 0.016 0.000 0.248 271 I C 2.487 178.659 176.117 0.091 0.000 1.119 271 I CA 1.036 62.371 61.300 0.058 0.000 1.417 271 I CB -1.672 36.330 38.000 0.002 0.000 1.078 271 I HN -0.076 nan 8.210 nan 0.000 0.421 272 A N 0.926 123.784 122.820 0.063 0.000 1.883 272 A HA -0.236 4.093 4.320 0.016 0.000 0.217 272 A C 2.336 179.990 177.584 0.117 0.000 1.186 272 A CA 1.614 53.702 52.037 0.086 0.000 0.624 272 A CB -0.982 18.048 19.000 0.050 0.000 0.822 272 A HN 0.363 nan 8.150 nan 0.000 0.444 273 L N -0.829 120.470 121.223 0.127 0.000 2.046 273 L HA -0.132 4.217 4.340 0.016 0.000 0.208 273 L C 2.302 179.277 176.870 0.175 0.000 1.077 273 L CA 2.054 56.987 54.840 0.156 0.000 0.747 273 L CB -0.534 41.700 42.059 0.291 0.000 0.896 273 L HN 0.396 nan 8.230 nan 0.000 0.432 274 L N -0.322 120.998 121.223 0.161 0.000 2.046 274 L HA -0.117 4.233 4.340 0.016 0.000 0.208 274 L C 2.468 179.456 176.870 0.196 0.000 1.077 274 L CA 2.103 57.001 54.840 0.097 0.000 0.747 274 L CB -1.047 41.024 42.059 0.020 0.000 0.896 274 L HN 0.277 nan 8.230 nan 0.000 0.432 275 A N -0.919 122.035 122.820 0.224 0.000 1.877 275 A HA -0.261 4.069 4.320 0.016 0.000 0.216 275 A C 2.290 179.978 177.584 0.174 0.000 1.186 275 A CA 1.712 53.888 52.037 0.231 0.000 0.620 275 A CB -1.422 17.704 19.000 0.211 0.000 0.822 275 A HN 0.770 nan 8.150 nan 0.000 0.443 276 W N 0.435 121.743 121.300 0.014 0.000 2.379 276 W HA -0.125 4.542 4.660 0.012 0.000 0.307 276 W C 1.804 178.317 176.519 -0.010 0.000 1.200 276 W CA 1.787 59.138 57.345 0.010 0.000 1.297 276 W CB -0.208 29.256 29.460 0.008 0.000 1.140 276 W HN 0.319 nan 8.180 nan 0.000 0.507 277 I N 0.312 121.012 120.570 0.217 0.000 2.400 277 I HA -0.106 4.074 4.170 0.016 0.000 0.248 277 I C 2.706 178.745 176.117 -0.130 0.000 1.109 277 I CA 1.248 62.538 61.300 -0.018 0.000 1.425 277 I CB -1.248 36.725 38.000 -0.045 0.000 1.094 277 I HN -0.058 nan 8.210 nan 0.000 0.425 278 G N 0.456 109.243 108.800 -0.021 0.000 2.442 278 G HA2 -0.299 3.670 3.960 0.016 0.000 0.219 278 G HA3 -0.299 3.670 3.960 0.016 0.000 0.219 278 G C 1.515 176.203 174.900 -0.354 0.000 1.141 278 G CA 0.751 45.828 45.100 -0.037 0.000 0.763 278 G HN 0.429 nan 8.290 nan 0.000 0.554 279 E N 0.276 120.235 120.200 -0.402 0.000 2.097 279 E HA -0.216 4.144 4.350 0.016 0.000 0.196 279 E C 2.229 178.487 176.600 -0.570 0.000 1.000 279 E CA 1.164 57.266 56.400 -0.497 0.000 0.804 279 E CB 0.036 29.484 29.700 -0.421 0.000 0.740 279 E HN 0.190 nan 8.360 nan 0.000 0.454 280 K N -0.147 119.811 120.400 -0.736 0.000 2.116 280 K HA -0.111 4.219 4.320 0.016 0.000 0.203 280 K C 1.961 178.107 176.600 -0.756 0.000 1.052 280 K CA 0.976 56.508 56.287 -1.258 0.000 0.952 280 K CB -0.731 30.649 32.500 -1.867 0.000 0.729 280 K HN 0.293 nan 8.250 nan 0.000 0.446 281 Y N 1.290 121.322 120.300 -0.446 0.000 2.403 281 Y HA -0.064 4.496 4.550 0.017 0.000 0.291 281 Y C 2.142 177.906 175.900 -0.227 0.000 1.143 281 Y CA 0.807 58.717 58.100 -0.318 0.000 1.257 281 Y CB -0.333 37.875 38.460 -0.419 0.000 0.984 281 Y HN -0.077 nan 8.280 nan 0.000 0.550 282 L N -1.031 120.077 121.223 -0.191 0.000 2.102 282 L HA -0.162 4.188 4.340 0.016 0.000 0.202 282 L C 2.144 178.948 176.870 -0.110 0.000 1.076 282 L CA 1.204 55.916 54.840 -0.213 0.000 0.761 282 L CB -0.397 41.390 42.059 -0.452 0.000 0.921 282 L HN 0.167 nan 8.230 nan 0.000 0.444 283 Q N -1.365 118.358 119.800 -0.129 0.000 2.302 283 Q HA -0.107 4.243 4.340 0.016 0.000 0.202 283 Q C 1.714 177.885 176.000 0.285 0.000 0.936 283 Q CA 0.785 56.608 55.803 0.034 0.000 0.886 283 Q CB 0.162 28.913 28.738 0.022 0.000 0.986 283 Q HN 0.498 nan 8.270 nan 0.000 0.487 284 W N 0.880 122.194 121.300 0.023 0.000 3.197 284 W HA 0.134 4.802 4.660 0.013 0.000 0.274 284 W C 0.811 177.390 176.519 0.099 0.000 1.297 284 W CA -0.483 56.879 57.345 0.027 0.000 1.662 284 W CB -0.184 29.252 29.460 -0.039 0.000 1.106 284 W HN -0.154 nan 8.180 nan 0.000 0.663 285 V N -1.280 118.839 119.914 0.342 0.000 2.997 285 V HA 0.389 4.518 4.120 0.016 0.000 0.311 285 V C 1.073 177.245 176.094 0.130 0.000 1.066 285 V CA -0.479 61.967 62.300 0.242 0.000 1.039 285 V CB 1.572 33.517 31.823 0.203 0.000 1.081 285 V HN -0.167 nan 8.190 nan 0.000 0.467 286 D N 0.965 121.419 120.400 0.089 0.000 2.191 286 D HA 0.030 4.680 4.640 0.016 0.000 0.221 286 D C 0.656 176.984 176.300 0.047 0.000 1.006 286 D CA 1.092 55.129 54.000 0.061 0.000 0.910 286 D CB 0.115 40.947 40.800 0.054 0.000 1.031 286 D HN 0.577 nan 8.370 nan 0.000 0.447 287 K N 1.431 121.853 120.400 0.036 0.000 2.249 287 K HA 0.329 4.659 4.320 0.016 0.000 0.280 287 K C -2.228 174.384 176.600 0.019 0.000 1.033 287 K CA -1.763 54.538 56.287 0.023 0.000 0.946 287 K CB 0.663 33.172 32.500 0.014 0.000 1.005 287 K HN 0.174 nan 8.250 nan 0.000 0.469 288 P HA 0.055 nan 4.420 nan 0.000 0.266 288 P C -0.145 177.147 177.300 -0.013 0.000 1.195 288 P CA 0.026 63.128 63.100 0.002 0.000 0.768 288 P CB 0.408 32.110 31.700 0.002 0.000 0.838 289 L N 4.996 126.201 121.223 -0.030 0.000 2.436 289 L HA 0.308 4.657 4.340 0.016 0.000 0.265 289 L C -1.714 175.111 176.870 -0.076 0.000 1.168 289 L CA -1.928 52.868 54.840 -0.073 0.000 0.815 289 L CB -0.297 41.681 42.059 -0.135 0.000 1.109 289 L HN 0.276 nan 8.230 nan 0.000 0.462 290 P HA 0.068 nan 4.420 nan 0.000 0.266 290 P C 0.245 177.470 177.300 -0.125 0.000 1.195 290 P CA 0.009 63.055 63.100 -0.090 0.000 0.768 290 P CB 0.749 32.393 31.700 -0.094 0.000 0.838 291 S N 1.508 117.147 115.700 -0.102 0.000 2.383 291 S HA -0.215 4.264 4.470 0.016 0.000 0.229 291 S C 1.727 176.191 174.600 -0.227 0.000 1.030 291 S CA 1.630 59.742 58.200 -0.146 0.000 1.002 291 S CB -0.470 62.643 63.200 -0.145 0.000 0.829 291 S HN 0.681 nan 8.310 nan 0.000 0.467 292 E N 1.443 121.542 120.200 -0.169 0.000 2.097 292 E HA -0.152 4.207 4.350 0.016 0.000 0.196 292 E C 1.898 178.345 176.600 -0.254 0.000 1.000 292 E CA 1.991 58.304 56.400 -0.146 0.000 0.804 292 E CB -0.691 28.965 29.700 -0.073 0.000 0.740 292 E HN 0.423 nan 8.360 nan 0.000 0.454 293 T N 0.706 115.086 114.554 -0.289 0.000 2.746 293 T HA -0.102 4.257 4.350 0.016 0.000 0.267 293 T C 1.893 176.242 174.700 -0.586 0.000 1.039 293 T CA 1.555 63.413 62.100 -0.403 0.000 1.142 293 T CB -0.285 68.375 68.868 -0.347 0.000 0.866 293 T HN 0.184 nan 8.240 nan 0.000 0.444 294 I N 0.781 121.008 120.570 -0.571 0.000 2.226 294 I HA -0.142 4.038 4.170 0.016 0.000 0.245 294 I C 2.300 177.997 176.117 -0.701 0.000 1.100 294 I CA 1.255 62.139 61.300 -0.693 0.000 1.374 294 I CB -0.477 37.279 38.000 -0.406 0.000 1.057 294 I HN 0.203 nan 8.210 nan 0.000 0.413 295 L N 0.334 121.124 121.223 -0.722 0.000 2.083 295 L HA -0.206 4.143 4.340 0.016 0.000 0.209 295 L C 2.510 178.851 176.870 -0.881 0.000 1.083 295 L CA 1.438 55.636 54.840 -1.069 0.000 0.752 295 L CB -0.607 40.702 42.059 -1.250 0.000 0.899 295 L HN 0.278 nan 8.230 nan 0.000 0.433 296 E N -0.351 119.490 120.200 -0.600 0.000 2.051 296 E HA -0.236 4.124 4.350 0.016 0.000 0.192 296 E C 2.299 178.635 176.600 -0.439 0.000 0.991 296 E CA 1.283 57.304 56.400 -0.631 0.000 0.799 296 E CB -0.061 28.860 29.700 -1.297 0.000 0.748 296 E HN 0.335 nan 8.360 nan 0.000 0.449 297 M N 0.290 119.590 119.600 -0.500 0.000 2.132 297 M HA -0.108 4.381 4.480 0.016 0.000 0.263 297 M C 2.443 178.646 176.300 -0.161 0.000 1.065 297 M CA 1.072 56.178 55.300 -0.323 0.000 1.122 297 M CB -0.818 31.416 32.600 -0.609 0.000 1.365 297 M HN 0.033 nan 8.290 nan 0.000 0.411 298 V N -0.162 119.580 119.914 -0.285 0.000 2.358 298 V HA -0.204 3.926 4.120 0.016 0.000 0.246 298 V C 2.468 178.655 176.094 0.156 0.000 1.047 298 V CA 1.760 63.985 62.300 -0.125 0.000 1.035 298 V CB -0.861 30.773 31.823 -0.315 0.000 0.658 298 V HN 0.424 nan 8.190 nan 0.000 0.452 299 S N 0.215 115.987 115.700 0.121 0.000 2.368 299 S HA -0.190 4.290 4.470 0.016 0.000 0.225 299 S C 1.899 176.749 174.600 0.417 0.000 1.030 299 S CA 1.750 60.181 58.200 0.385 0.000 0.999 299 S CB -0.446 63.027 63.200 0.454 0.000 0.844 299 S HN 0.456 nan 8.310 nan 0.000 0.459 300 L N 0.655 122.207 121.223 0.549 0.000 2.012 300 L HA -0.106 4.243 4.340 0.016 0.000 0.210 300 L C 1.977 179.072 176.870 0.374 0.000 1.073 300 L CA 1.867 57.056 54.840 0.582 0.000 0.748 300 L CB -0.912 41.540 42.059 0.655 0.000 0.891 300 L HN 0.208 nan 8.230 nan 0.000 0.431 301 Y N -1.054 119.360 120.300 0.191 0.000 2.181 301 Y HA -0.311 4.248 4.550 0.015 0.000 0.288 301 Y C 2.431 178.436 175.900 0.176 0.000 1.146 301 Y CA 1.994 60.194 58.100 0.167 0.000 1.164 301 Y CB -0.913 37.669 38.460 0.203 0.000 0.982 301 Y HN 0.430 nan 8.280 nan 0.000 0.515 302 W N 0.452 121.888 121.300 0.227 0.000 2.354 302 W HA -0.220 4.449 4.660 0.015 0.000 0.315 302 W C 1.472 178.008 176.519 0.029 0.000 1.206 302 W CA 1.627 59.048 57.345 0.126 0.000 1.290 302 W CB -0.591 28.950 29.460 0.135 0.000 1.152 302 W HN 0.077 nan 8.180 nan 0.000 0.489 303 L N 0.938 122.217 121.223 0.093 0.000 2.465 303 L HA -0.136 4.214 4.340 0.016 0.000 0.224 303 L C 2.095 178.893 176.870 -0.119 0.000 1.145 303 L CA 1.659 56.456 54.840 -0.072 0.000 0.834 303 L CB -0.669 41.308 42.059 -0.137 0.000 0.944 303 L HN 0.020 nan 8.230 nan 0.000 0.451 304 T N -5.412 109.061 114.554 -0.136 0.000 3.085 304 T HA 0.154 4.513 4.350 0.016 0.000 0.264 304 T C 0.530 175.108 174.700 -0.202 0.000 1.019 304 T CA -0.400 61.590 62.100 -0.185 0.000 0.910 304 T CB 0.090 68.758 68.868 -0.334 0.000 1.059 304 T HN 0.266 nan 8.240 nan 0.000 0.542 305 E N 1.067 121.128 120.200 -0.232 0.000 2.328 305 E HA -0.215 4.144 4.350 0.016 0.000 0.233 305 E C 0.844 177.336 176.600 -0.179 0.000 1.219 305 E CA 0.352 56.615 56.400 -0.228 0.000 0.717 305 E CB -1.699 27.861 29.700 -0.234 0.000 1.210 305 E HN 0.534 nan 8.360 nan 0.000 0.381 306 S N -0.568 115.011 115.700 -0.201 0.000 2.355 306 S HA -0.137 4.343 4.470 0.016 0.000 0.222 306 S C 1.302 175.775 174.600 -0.211 0.000 1.031 306 S CA 1.198 59.191 58.200 -0.346 0.000 0.993 306 S CB -0.178 62.517 63.200 -0.842 0.000 0.859 306 S HN 0.503 nan 8.310 nan 0.000 0.453 307 F N 4.047 123.962 119.950 -0.058 0.000 2.069 307 F HA -0.091 4.445 4.527 0.015 0.000 0.298 307 F C -0.888 174.882 175.800 -0.051 0.000 1.113 307 F CA 1.378 59.453 58.000 0.124 0.000 1.214 307 F CB -1.154 38.001 39.000 0.259 0.000 0.978 307 F HN 0.177 nan 8.300 nan 0.000 0.474 308 P HA -0.142 nan 4.420 nan 0.000 0.222 308 P C 0.928 178.061 177.300 -0.278 0.000 1.147 308 P CA 1.615 64.578 63.100 -0.228 0.000 0.790 308 P CB -0.204 31.409 31.700 -0.145 0.000 0.780 309 R N -0.402 119.950 120.500 -0.247 0.000 2.156 309 R HA 0.239 4.588 4.340 0.016 0.000 0.207 309 R C 2.362 178.579 176.300 -0.138 0.000 1.040 309 R CA 0.883 56.869 56.100 -0.190 0.000 1.013 309 R CB -0.542 29.646 30.300 -0.187 0.000 0.931 309 R HN 0.091 nan 8.270 nan 0.000 0.465 310 A N 1.979 124.597 122.820 -0.336 0.000 2.067 310 A HA -0.017 4.313 4.320 0.016 0.000 0.217 310 A C 2.036 179.430 177.584 -0.317 0.000 1.156 310 A CA 0.571 52.295 52.037 -0.522 0.000 0.683 310 A CB -0.422 17.985 19.000 -0.989 0.000 0.808 310 A HN 0.401 nan 8.150 nan 0.000 0.455 311 I N -2.050 118.295 120.570 -0.374 0.000 3.564 311 I HA -0.044 4.135 4.170 0.016 0.000 0.294 311 I C 1.913 177.990 176.117 -0.067 0.000 1.289 311 I CA 0.683 61.783 61.300 -0.333 0.000 1.325 311 I CB -0.820 36.615 38.000 -0.942 0.000 1.039 311 I HN 0.482 nan 8.210 nan 0.000 0.474 312 H N 1.566 120.615 119.070 -0.034 0.000 2.426 312 H HA -0.164 4.401 4.556 0.014 0.000 0.298 312 H C 1.876 177.278 175.328 0.123 0.000 1.107 312 H CA 1.958 58.034 56.048 0.046 0.000 1.298 312 H CB -1.246 28.555 29.762 0.065 0.000 1.377 312 H HN 0.544 nan 8.280 nan 0.000 0.519 313 T N -1.914 112.438 114.554 -0.337 0.000 2.995 313 T HA -0.124 4.235 4.350 0.016 0.000 0.269 313 T C 1.788 176.491 174.700 0.004 0.000 1.091 313 T CA 0.608 62.605 62.100 -0.172 0.000 1.128 313 T CB -0.791 67.887 68.868 -0.316 0.000 0.891 313 T HN 0.299 nan 8.240 nan 0.000 0.492 314 Y N 2.948 123.255 120.300 0.011 0.000 2.207 314 Y HA -0.101 4.456 4.550 0.012 0.000 0.287 314 Y C 2.772 178.735 175.900 0.105 0.000 1.156 314 Y CA 1.468 59.646 58.100 0.130 0.000 1.182 314 Y CB -0.385 38.127 38.460 0.086 0.000 0.979 314 Y HN 0.324 nan 8.280 nan 0.000 0.521 315 R N 0.240 120.864 120.500 0.206 0.000 2.241 315 R HA -0.119 4.231 4.340 0.016 0.000 0.224 315 R C 1.336 177.693 176.300 0.096 0.000 1.101 315 R CA 1.785 57.964 56.100 0.132 0.000 0.995 315 R CB -0.437 29.928 30.300 0.108 0.000 0.870 315 R HN 0.404 nan 8.270 nan 0.000 0.463 316 E N -0.356 119.900 120.200 0.092 0.000 2.251 316 E HA -0.071 4.288 4.350 0.016 0.000 0.194 316 E C 1.295 177.896 176.600 0.002 0.000 0.964 316 E CA 0.180 56.606 56.400 0.043 0.000 0.868 316 E CB -0.069 29.656 29.700 0.042 0.000 0.828 316 E HN 0.340 nan 8.360 nan 0.000 0.481 317 W N 2.094 123.277 121.300 -0.196 0.000 2.453 317 W HA -0.134 4.535 4.660 0.016 0.000 0.289 317 W C 2.099 178.546 176.519 -0.120 0.000 1.215 317 W CA 1.468 58.641 57.345 -0.288 0.000 1.297 317 W CB -0.063 29.193 29.460 -0.340 0.000 1.113 317 W HN -0.052 nan 8.180 nan 0.000 0.551 318 V N -0.727 119.180 119.914 -0.012 0.000 2.427 318 V HA -0.106 4.023 4.120 0.016 0.000 0.248 318 V C -0.225 175.844 176.094 -0.041 0.000 1.051 318 V CA 1.481 63.766 62.300 -0.025 0.000 1.048 318 V CB -2.424 29.463 31.823 0.106 0.000 0.666 318 V HN -0.031 nan 8.190 nan 0.000 0.456 319 P HA -0.063 nan 4.420 nan 0.000 0.218 319 P C 1.205 178.478 177.300 -0.045 0.000 1.148 319 P CA 1.960 65.045 63.100 -0.024 0.000 0.822 319 P CB -0.526 31.170 31.700 -0.007 0.000 0.784 329 P HA -0.045 nan 4.420 nan 0.000 0.217 329 P C 0.948 178.252 177.300 0.008 0.000 1.150 329 P CA 0.938 64.057 63.100 0.033 0.000 0.832 329 P CB -0.027 31.668 31.700 -0.009 0.000 0.787 330 Y N 0.378 120.703 120.300 0.042 0.000 2.293 330 Y HA -0.121 4.437 4.550 0.013 0.000 0.291 330 Y C 2.575 178.513 175.900 0.063 0.000 1.137 330 Y CA 1.339 59.455 58.100 0.028 0.000 1.202 330 Y CB -0.873 37.596 38.460 0.016 0.000 0.990 330 Y HN 0.003 nan 8.280 nan 0.000 0.537 331 Q N -0.662 119.267 119.800 0.214 0.000 2.402 331 Q HA 0.008 4.357 4.340 0.016 0.000 0.206 331 Q C 1.454 177.524 176.000 0.117 0.000 0.919 331 Q CA 0.665 56.586 55.803 0.197 0.000 0.923 331 Q CB 0.349 29.144 28.738 0.095 0.000 1.048 331 Q HN 0.198 nan 8.270 nan 0.000 0.515 332 K N 0.087 120.538 120.400 0.085 0.000 3.784 332 K HA 0.071 4.401 4.320 0.016 0.000 0.226 332 K C 1.659 178.298 176.600 0.066 0.000 1.180 332 K CA 0.522 56.835 56.287 0.042 0.000 1.557 332 K CB -0.314 32.200 32.500 0.023 0.000 2.225 332 K HN 0.100 nan 8.250 nan 0.000 0.479 333 E N 1.866 122.089 120.200 0.038 0.000 2.204 333 E HA -0.145 4.215 4.350 0.016 0.000 0.195 333 E C 1.529 178.138 176.600 0.016 0.000 0.990 333 E CA 1.213 57.632 56.400 0.032 0.000 0.821 333 E CB -0.145 29.562 29.700 0.013 0.000 0.750 333 E HN 0.284 nan 8.360 nan 0.000 0.477 334 L N 0.498 121.700 121.223 -0.034 0.000 2.818 334 L HA 0.253 4.602 4.340 0.016 0.000 0.243 334 L C 0.217 177.017 176.870 -0.118 0.000 1.185 334 L CA -0.712 54.049 54.840 -0.133 0.000 0.988 334 L CB -0.240 41.628 42.059 -0.319 0.000 1.292 334 L HN 0.002 nan 8.230 nan 0.000 0.519 335 Y N 1.765 121.966 120.300 -0.165 0.000 2.526 335 Y HA 0.129 4.688 4.550 0.015 0.000 0.330 335 Y C 0.506 176.202 175.900 -0.341 0.000 1.156 335 Y CA -0.107 57.839 58.100 -0.258 0.000 1.419 335 Y CB 0.436 38.704 38.460 -0.319 0.000 1.250 335 Y HN 0.011 nan 8.280 nan 0.000 0.540 336 I N 7.654 127.810 120.570 -0.691 0.000 2.308 336 I HA 0.002 4.182 4.170 0.016 0.000 0.293 336 I C 0.833 176.724 176.117 -0.377 0.000 1.078 336 I CA -0.036 60.979 61.300 -0.476 0.000 1.292 336 I CB 0.401 38.028 38.000 -0.622 0.000 1.423 336 I HN 0.777 nan 8.210 nan 0.000 0.493 337 H N 4.921 124.034 119.070 0.072 0.000 2.512 337 H HA 0.110 4.676 4.556 0.015 0.000 0.279 337 H C 0.587 175.994 175.328 0.132 0.000 0.999 337 H CA 0.498 56.665 56.048 0.199 0.000 1.283 337 H CB 0.235 30.110 29.762 0.189 0.000 1.421 337 H HN 0.487 nan 8.280 nan 0.000 0.554 338 K N 1.487 121.999 120.400 0.188 0.000 2.180 338 K HA 0.136 4.466 4.320 0.016 0.000 0.251 338 K C -2.458 174.269 176.600 0.212 0.000 1.014 338 K CA -1.674 54.711 56.287 0.164 0.000 0.913 338 K CB -0.040 32.537 32.500 0.128 0.000 1.008 338 K HN -0.058 nan 8.250 nan 0.000 0.490 339 P HA -0.114 nan 4.420 nan 0.000 0.261 339 P C -1.185 176.440 177.300 0.542 0.000 1.183 339 P CA 0.549 63.837 63.100 0.313 0.000 0.761 339 P CB 0.177 31.985 31.700 0.179 0.000 0.785 340 F N 4.212 124.374 119.950 0.353 0.000 2.529 340 F HA 0.721 5.258 4.527 0.016 0.000 0.320 340 F C -0.215 175.766 175.800 0.302 0.000 1.118 340 F CA -0.894 57.260 58.000 0.257 0.000 0.915 340 F CB 1.632 40.687 39.000 0.092 0.000 1.161 340 F HN 0.330 nan 8.300 nan 0.000 0.445 341 G N 4.416 113.045 108.800 -0.286 0.000 2.519 341 G HA2 0.628 4.598 3.960 0.016 0.000 0.307 341 G HA3 0.628 4.598 3.960 0.016 0.000 0.307 341 G C -2.482 172.078 174.900 -0.568 0.000 1.266 341 G CA -0.657 44.214 45.100 -0.383 0.000 0.970 341 G HN 0.581 nan 8.290 nan 0.000 0.481 342 F N 0.682 120.385 119.950 -0.411 0.000 2.569 342 F HA 0.626 5.162 4.527 0.015 0.000 0.312 342 F C -0.188 175.373 175.800 -0.399 0.000 1.109 342 F CA -0.618 57.088 58.000 -0.489 0.000 0.919 342 F CB 2.587 41.410 39.000 -0.296 0.000 1.211 342 F HN 0.377 nan 8.300 nan 0.000 0.446 343 S N 5.845 121.072 115.700 -0.787 0.000 2.474 343 S HA 0.415 4.894 4.470 0.016 0.000 0.321 343 S C -1.161 173.107 174.600 -0.554 0.000 1.080 343 S CA -0.394 57.538 58.200 -0.448 0.000 1.106 343 S CB 0.676 63.870 63.200 -0.010 0.000 0.984 343 S HN 0.501 nan 8.310 nan 0.000 0.464 344 F N 4.458 124.069 119.950 -0.566 0.000 2.405 344 F HA 0.637 5.174 4.527 0.015 0.000 0.355 344 F C -1.342 174.210 175.800 -0.414 0.000 1.121 344 F CA -0.880 56.989 58.000 -0.219 0.000 1.112 344 F CB 0.301 39.243 39.000 -0.097 0.000 1.126 344 F HN 0.418 nan 8.300 nan 0.000 0.481 345 F N 7.682 127.418 119.950 -0.358 0.000 2.482 345 F HA 0.394 4.930 4.527 0.015 0.000 0.331 345 F C -1.610 173.895 175.800 -0.492 0.000 1.115 345 F CA -2.029 55.831 58.000 -0.233 0.000 0.955 345 F CB 1.360 40.268 39.000 -0.153 0.000 1.136 345 F HN 0.338 nan 8.300 nan 0.000 0.452 346 P HA -0.103 nan 4.420 nan 0.000 0.222 346 P C 0.435 177.711 177.300 -0.040 0.000 1.153 346 P CA 1.266 64.364 63.100 -0.003 0.000 0.798 346 P CB 0.317 32.139 31.700 0.203 0.000 0.796 347 K N -0.306 120.092 120.400 -0.003 0.000 2.446 347 K HA 0.103 4.432 4.320 0.016 0.000 0.203 347 K C 0.532 177.103 176.600 -0.048 0.000 1.027 347 K CA -0.354 55.929 56.287 -0.006 0.000 1.166 347 K CB 0.024 32.546 32.500 0.037 0.000 0.869 347 K HN 0.075 nan 8.250 nan 0.000 0.504 348 D N 0.692 121.033 120.400 -0.098 0.000 2.369 348 D HA 0.019 4.669 4.640 0.016 0.000 0.241 348 D C 1.380 177.542 176.300 -0.229 0.000 1.271 348 D CA 0.099 54.037 54.000 -0.104 0.000 0.942 348 D CB 0.934 41.692 40.800 -0.071 0.000 1.129 348 D HN -0.074 nan 8.370 nan 0.000 0.476 349 L N 0.330 121.339 121.223 -0.357 0.000 2.056 349 L HA -0.074 4.275 4.340 0.016 0.000 0.207 349 L C 1.100 177.618 176.870 -0.587 0.000 1.078 349 L CA 0.679 55.038 54.840 -0.802 0.000 0.749 349 L CB -0.318 40.849 42.059 -1.486 0.000 0.901 349 L HN 0.255 nan 8.230 nan 0.000 0.433 350 V N -3.427 116.238 119.914 -0.414 0.000 2.462 350 V HA 0.334 4.463 4.120 0.016 0.000 0.257 350 V C -2.647 173.302 176.094 -0.242 0.000 0.944 350 V CA -1.478 60.645 62.300 -0.295 0.000 0.903 350 V CB 0.404 32.049 31.823 -0.297 0.000 1.128 350 V HN -0.038 nan 8.190 nan 0.000 0.486 351 P HA 0.204 nan 4.420 nan 0.000 0.237 351 P C 0.392 177.734 177.300 0.070 0.000 1.788 351 P CA 0.250 63.288 63.100 -0.103 0.000 1.061 351 P CB 0.678 32.304 31.700 -0.124 0.000 1.967 352 V N 1.013 120.924 119.914 -0.004 0.000 2.843 352 V HA 0.347 4.476 4.120 0.016 0.000 0.305 352 V C -1.971 174.096 176.094 -0.044 0.000 1.065 352 V CA -1.768 60.480 62.300 -0.087 0.000 1.116 352 V CB -0.119 31.726 31.823 0.036 0.000 0.968 352 V HN 0.207 nan 8.190 nan 0.000 0.487 353 P HA 0.270 nan 4.420 nan 0.000 0.276 353 P C 0.568 177.674 177.300 -0.324 0.000 1.261 353 P CA -0.668 62.210 63.100 -0.370 0.000 0.800 353 P CB 1.118 32.483 31.700 -0.558 0.000 1.066 354 R N 1.185 121.379 120.500 -0.511 0.000 2.096 354 R HA -0.168 4.182 4.340 0.016 0.000 0.240 354 R C 2.127 178.205 176.300 -0.370 0.000 1.139 354 R CA 2.729 58.395 56.100 -0.724 0.000 0.952 354 R CB -0.828 28.670 30.300 -1.338 0.000 0.854 354 R HN 0.619 nan 8.270 nan 0.000 0.436 355 S N -1.103 114.443 115.700 -0.257 0.000 2.442 355 S HA -0.119 4.360 4.470 0.016 0.000 0.236 355 S C 1.456 176.147 174.600 0.153 0.000 1.007 355 S CA 0.712 58.875 58.200 -0.062 0.000 0.965 355 S CB -0.343 62.836 63.200 -0.034 0.000 0.773 355 S HN 0.460 nan 8.310 nan 0.000 0.504 356 W N 1.572 122.773 121.300 -0.166 0.000 2.480 356 W HA 0.426 5.096 4.660 0.016 0.000 0.299 356 W C 2.161 178.604 176.519 -0.126 0.000 1.187 356 W CA -0.979 56.288 57.345 -0.131 0.000 1.347 356 W CB -0.981 28.394 29.460 -0.140 0.000 1.121 356 W HN 0.258 nan 8.180 nan 0.000 0.533 357 I N 0.617 121.222 120.570 0.059 0.000 2.264 357 I HA -0.303 3.877 4.170 0.016 0.000 0.248 357 I C 2.449 178.615 176.117 0.082 0.000 1.111 357 I CA 1.585 62.871 61.300 -0.023 0.000 1.382 357 I CB -0.936 36.887 38.000 -0.296 0.000 1.060 357 I HN -0.110 nan 8.210 nan 0.000 0.418 358 A N 0.649 123.485 122.820 0.026 0.000 2.070 358 A HA -0.218 4.112 4.320 0.016 0.000 0.220 358 A C 2.363 180.025 177.584 0.129 0.000 1.159 358 A CA 2.158 54.235 52.037 0.067 0.000 0.656 358 A CB -1.111 17.889 19.000 0.000 0.000 0.800 358 A HN 0.552 nan 8.150 nan 0.000 0.453 359 T N -3.196 111.428 114.554 0.116 0.000 3.118 359 T HA -0.041 4.318 4.350 0.016 0.000 0.260 359 T C 1.387 176.222 174.700 0.224 0.000 1.139 359 T CA 1.707 63.900 62.100 0.156 0.000 1.085 359 T CB -0.629 68.274 68.868 0.059 0.000 0.934 359 T HN 0.588 nan 8.240 nan 0.000 0.518 360 T N -2.501 112.112 114.554 0.098 0.000 3.054 360 T HA 0.596 4.956 4.350 0.016 0.000 0.255 360 T C 0.778 175.122 174.700 -0.593 0.000 1.035 360 T CA 0.117 62.201 62.100 -0.027 0.000 0.941 360 T CB 0.371 69.291 68.868 0.087 0.000 1.026 360 T HN 0.675 nan 8.240 nan 0.000 0.533 361 G N 0.968 109.313 108.800 -0.759 0.000 2.451 361 G HA2 0.364 4.334 3.960 0.016 0.000 0.292 361 G HA3 0.364 4.334 3.960 0.016 0.000 0.292 361 G C -1.656 173.050 174.900 -0.325 0.000 1.427 361 G CA -1.053 43.398 45.100 -1.082 0.000 0.792 361 G HN 0.070 nan 8.290 nan 0.000 0.498 362 N N 0.280 118.923 118.700 -0.096 0.000 2.971 362 N HA 0.162 4.912 4.740 0.016 0.000 0.294 362 N C -0.029 175.668 175.510 0.312 0.000 1.210 362 N CA -0.373 52.802 53.050 0.208 0.000 1.157 362 N CB -0.108 38.519 38.487 0.233 0.000 1.450 362 N HN 0.418 nan 8.380 nan 0.000 0.527 363 L N 3.762 125.154 121.223 0.282 0.000 2.454 363 L HA 0.094 4.443 4.340 0.016 0.000 0.284 363 L C 0.970 177.944 176.870 0.174 0.000 1.139 363 L CA 0.045 54.987 54.840 0.170 0.000 0.911 363 L CB 0.386 42.473 42.059 0.047 0.000 1.262 363 L HN 0.375 nan 8.230 nan 0.000 0.453 364 V N 2.350 122.419 119.914 0.257 0.000 3.660 364 V HA 0.367 4.496 4.120 0.016 0.000 0.276 364 V C 0.132 176.443 176.094 0.362 0.000 1.317 364 V CA -0.150 62.312 62.300 0.270 0.000 1.097 364 V CB -0.690 31.295 31.823 0.270 0.000 0.863 364 V HN 0.548 nan 8.190 nan 0.000 0.438 365 F N 0.918 120.991 119.950 0.206 0.000 2.607 365 F HA 0.727 5.263 4.527 0.015 0.000 0.322 365 F C -1.569 174.347 175.800 0.193 0.000 1.176 365 F CA -1.680 56.463 58.000 0.239 0.000 0.977 365 F CB 2.116 41.386 39.000 0.449 0.000 1.242 365 F HN 0.006 nan 8.300 nan 0.000 0.465 366 F N 6.653 126.355 119.950 -0.414 0.000 2.574 366 F HA 0.703 5.239 4.527 0.015 0.000 0.313 366 F C -1.536 173.984 175.800 -0.467 0.000 1.130 366 F CA -0.493 57.328 58.000 -0.298 0.000 0.936 366 F CB 1.284 40.176 39.000 -0.179 0.000 1.219 366 F HN 0.392 nan 8.300 nan 0.000 0.445 367 R N 4.460 124.433 120.500 -0.878 0.000 2.532 367 R HA 0.297 4.647 4.340 0.016 0.000 0.297 367 R C -1.542 174.234 176.300 -0.874 0.000 0.984 367 R CA -0.762 54.916 56.100 -0.702 0.000 0.884 367 R CB 1.882 31.898 30.300 -0.473 0.000 1.182 367 R HN 0.792 nan 8.270 nan 0.000 0.442 368 D N 1.880 121.905 120.400 -0.624 0.000 2.198 368 D HA 0.336 4.985 4.640 0.016 0.000 0.247 368 D C -0.504 175.435 176.300 -0.601 0.000 1.010 368 D CA -0.269 53.472 54.000 -0.431 0.000 0.880 368 D CB 1.598 42.310 40.800 -0.147 0.000 1.209 368 D HN 0.381 nan 8.370 nan 0.000 0.451 369 H N -0.061 118.938 119.070 -0.118 0.000 2.690 369 H HA 0.470 5.035 4.556 0.015 0.000 0.368 369 H C 0.193 175.551 175.328 0.050 0.000 1.150 369 H CA -0.737 55.261 56.048 -0.083 0.000 1.174 369 H CB 2.352 31.986 29.762 -0.213 0.000 1.684 369 H HN 0.615 nan 8.280 nan 0.000 0.538 370 A N 1.817 124.744 122.820 0.179 0.000 2.067 370 A HA -0.016 4.313 4.320 0.016 0.000 0.217 370 A C 0.650 178.328 177.584 0.157 0.000 1.156 370 A CA 0.858 52.977 52.037 0.137 0.000 0.683 370 A CB 0.000 19.057 19.000 0.094 0.000 0.808 370 A HN 0.773 nan 8.150 nan 0.000 0.455 371 E N -2.831 117.488 120.200 0.199 0.000 2.446 371 E HA 0.560 4.919 4.350 0.016 0.000 0.276 371 E C -0.230 176.518 176.600 0.247 0.000 0.969 371 E CA -0.887 55.618 56.400 0.177 0.000 0.800 371 E CB 1.221 30.991 29.700 0.117 0.000 1.341 371 E HN 1.081 nan 8.360 nan 0.000 0.460 372 G N -0.776 108.117 108.800 0.154 0.000 2.742 372 G HA2 0.304 4.274 3.960 0.016 0.000 0.686 372 G HA3 0.304 4.274 3.960 0.016 0.000 0.686 372 G C -0.212 174.721 174.900 0.055 0.000 1.220 372 G CA -0.450 44.697 45.100 0.078 0.000 0.783 372 G HN 0.837 nan 8.290 nan 0.000 0.646 373 G N -0.438 108.348 108.800 -0.024 0.000 2.940 373 G HA2 0.549 4.518 3.960 0.016 0.000 0.164 373 G HA3 0.549 4.518 3.960 0.016 0.000 0.164 373 G C 0.886 175.742 174.900 -0.073 0.000 1.326 373 G CA 0.818 45.922 45.100 0.005 0.000 1.020 373 G HN 1.358 nan 8.290 nan 0.000 0.586 374 H N -0.818 118.162 119.070 -0.150 0.000 2.395 374 H HA 0.119 4.685 4.556 0.016 0.000 0.299 374 H C 0.701 175.789 175.328 -0.401 0.000 1.070 374 H CA 0.854 56.708 56.048 -0.325 0.000 1.356 374 H CB -0.190 29.255 29.762 -0.529 0.000 1.401 374 H HN 0.149 nan 8.280 nan 0.000 0.524 375 F N 0.773 120.613 119.950 -0.183 0.000 2.669 375 F HA 0.294 4.831 4.527 0.016 0.000 0.353 375 F C 1.635 177.220 175.800 -0.359 0.000 1.192 375 F CA 0.197 58.040 58.000 -0.261 0.000 1.317 375 F CB -0.353 38.604 39.000 -0.072 0.000 1.652 375 F HN 0.297 nan 8.300 nan 0.000 0.608 376 A N 1.365 123.932 122.820 -0.422 0.000 1.917 376 A HA -0.188 4.141 4.320 0.016 0.000 0.219 376 A C 2.484 179.823 177.584 -0.409 0.000 1.182 376 A CA 1.949 53.600 52.037 -0.643 0.000 0.633 376 A CB -0.819 17.656 19.000 -0.874 0.000 0.819 376 A HN 0.556 nan 8.150 nan 0.000 0.448 377 A N -0.728 121.899 122.820 -0.321 0.000 1.972 377 A HA 0.009 4.339 4.320 0.016 0.000 0.219 377 A C 2.161 179.625 177.584 -0.200 0.000 1.169 377 A CA 1.490 53.361 52.037 -0.278 0.000 0.635 377 A CB -0.450 18.195 19.000 -0.592 0.000 0.810 377 A HN 0.488 nan 8.150 nan 0.000 0.446 378 L N -1.407 119.714 121.223 -0.169 0.000 2.127 378 L HA -0.071 4.279 4.340 0.016 0.000 0.203 378 L C 2.542 179.355 176.870 -0.095 0.000 1.080 378 L CA 1.186 55.959 54.840 -0.112 0.000 0.768 378 L CB -0.382 41.622 42.059 -0.091 0.000 0.924 378 L HN 0.450 nan 8.230 nan 0.000 0.444 379 E N -0.123 120.010 120.200 -0.111 0.000 2.086 379 E HA 0.004 4.363 4.350 0.016 0.000 0.190 379 E C 0.438 176.965 176.600 -0.123 0.000 0.975 379 E CA 0.497 56.836 56.400 -0.102 0.000 0.813 379 E CB 0.434 30.072 29.700 -0.104 0.000 0.768 379 E HN 0.170 nan 8.360 nan 0.000 0.457 380 R N 0.644 121.024 120.500 -0.201 0.000 2.782 380 R HA 0.168 4.517 4.340 0.016 0.000 0.293 380 R C -2.156 174.073 176.300 -0.118 0.000 1.333 380 R CA -1.490 54.516 56.100 -0.157 0.000 1.479 380 R CB 0.370 30.548 30.300 -0.204 0.000 1.306 380 R HN 0.142 nan 8.270 nan 0.000 0.654 381 P HA -0.138 nan 4.420 nan 0.000 0.216 381 P C 1.035 178.330 177.300 -0.009 0.000 1.150 381 P CA 1.041 64.120 63.100 -0.035 0.000 0.837 381 P CB 0.394 32.083 31.700 -0.019 0.000 0.786 382 R N -0.017 120.475 120.500 -0.014 0.000 2.081 382 R HA -0.143 4.206 4.340 0.016 0.000 0.235 382 R C 2.418 178.729 176.300 0.018 0.000 1.131 382 R CA 1.557 57.652 56.100 -0.008 0.000 0.960 382 R CB -0.500 29.797 30.300 -0.005 0.000 0.856 382 R HN 0.200 nan 8.270 nan 0.000 0.436 383 E N 0.595 120.806 120.200 0.018 0.000 2.051 383 E HA -0.179 4.180 4.350 0.016 0.000 0.192 383 E C 1.759 178.410 176.600 0.084 0.000 0.991 383 E CA 0.821 57.234 56.400 0.021 0.000 0.799 383 E CB -0.193 29.422 29.700 -0.143 0.000 0.748 383 E HN 0.079 nan 8.360 nan 0.000 0.449 384 L N 1.202 122.489 121.223 0.107 0.000 2.056 384 L HA -0.146 4.204 4.340 0.016 0.000 0.207 384 L C 2.106 179.040 176.870 0.107 0.000 1.078 384 L CA 1.859 56.796 54.840 0.162 0.000 0.749 384 L CB -0.366 41.766 42.059 0.122 0.000 0.901 384 L HN -0.006 nan 8.230 nan 0.000 0.433 385 K N -1.453 119.000 120.400 0.090 0.000 2.032 385 K HA -0.187 4.142 4.320 0.016 0.000 0.209 385 K C 1.874 178.524 176.600 0.084 0.000 1.048 385 K CA 2.053 58.393 56.287 0.089 0.000 0.927 385 K CB -0.267 32.219 32.500 -0.024 0.000 0.712 385 K HN 0.358 nan 8.250 nan 0.000 0.441 386 T N 1.382 115.983 114.554 0.078 0.000 2.746 386 T HA -0.121 4.238 4.350 0.016 0.000 0.267 386 T C 1.156 175.958 174.700 0.171 0.000 1.039 386 T CA 1.681 63.850 62.100 0.115 0.000 1.142 386 T CB -0.369 68.567 68.868 0.114 0.000 0.866 386 T HN 0.337 nan 8.240 nan 0.000 0.444 387 D N 0.899 121.417 120.400 0.195 0.000 2.097 387 D HA -0.044 4.605 4.640 0.016 0.000 0.195 387 D C 2.010 178.314 176.300 0.006 0.000 0.989 387 D CA 0.552 54.724 54.000 0.286 0.000 0.827 387 D CB -0.566 40.451 40.800 0.361 0.000 0.966 387 D HN 0.174 nan 8.370 nan 0.000 0.456 388 L N 0.746 121.861 121.223 -0.179 0.000 2.012 388 L HA -0.157 4.193 4.340 0.016 0.000 0.210 388 L C 2.116 178.910 176.870 -0.126 0.000 1.073 388 L CA 1.832 56.472 54.840 -0.333 0.000 0.748 388 L CB -1.021 40.890 42.059 -0.247 0.000 0.891 388 L HN -0.028 nan 8.230 nan 0.000 0.431 389 T N 0.014 114.614 114.554 0.076 0.000 2.684 389 T HA -0.187 4.172 4.350 0.016 0.000 0.267 389 T C 1.909 176.708 174.700 0.165 0.000 1.036 389 T CA 1.510 63.761 62.100 0.252 0.000 1.148 389 T CB -0.645 68.448 68.868 0.375 0.000 0.863 389 T HN 0.546 nan 8.240 nan 0.000 0.436 390 A N 0.983 123.889 122.820 0.143 0.000 1.933 390 A HA -0.043 4.287 4.320 0.016 0.000 0.218 390 A C 2.022 179.605 177.584 -0.001 0.000 1.175 390 A CA 1.428 53.570 52.037 0.175 0.000 0.628 390 A CB -0.954 18.268 19.000 0.370 0.000 0.814 390 A HN 0.491 nan 8.150 nan 0.000 0.444 391 F N 0.820 120.432 119.950 -0.563 0.000 2.102 391 F HA -0.148 4.389 4.527 0.016 0.000 0.298 391 F C 2.207 177.820 175.800 -0.312 0.000 1.105 391 F CA 1.966 59.449 58.000 -0.861 0.000 1.239 391 F CB -0.413 37.926 39.000 -1.101 0.000 0.991 391 F HN 0.025 nan 8.300 nan 0.000 0.474 392 V N 0.637 120.367 119.914 -0.307 0.000 2.295 392 V HA -0.298 3.832 4.120 0.016 0.000 0.246 392 V C 2.276 178.316 176.094 -0.090 0.000 1.049 392 V CA 2.314 64.442 62.300 -0.287 0.000 1.024 392 V CB -0.826 30.769 31.823 -0.380 0.000 0.648 392 V HN 0.346 nan 8.190 nan 0.000 0.447 393 E N -0.291 119.920 120.200 0.018 0.000 2.118 393 E HA -0.313 4.046 4.350 0.016 0.000 0.195 393 E C 2.292 178.917 176.600 0.042 0.000 0.992 393 E CA 1.565 58.018 56.400 0.087 0.000 0.804 393 E CB -0.136 29.639 29.700 0.125 0.000 0.741 393 E HN 0.663 nan 8.360 nan 0.000 0.458 394 Q N 0.555 120.343 119.800 -0.020 0.000 2.083 394 Q HA -0.124 4.226 4.340 0.016 0.000 0.198 394 Q C 2.193 178.155 176.000 -0.063 0.000 0.969 394 Q CA 1.820 57.619 55.803 -0.007 0.000 0.838 394 Q CB 0.323 29.094 28.738 0.055 0.000 0.900 394 Q HN 0.331 nan 8.270 nan 0.000 0.436 395 V N -3.036 116.761 119.914 -0.195 0.000 3.621 395 V HA 0.191 4.320 4.120 0.016 0.000 0.263 395 V C 0.887 176.949 176.094 -0.054 0.000 1.272 395 V CA -0.470 61.718 62.300 -0.186 0.000 1.080 395 V CB -0.228 31.342 31.823 -0.422 0.000 0.816 395 V HN 0.358 nan 8.190 nan 0.000 0.451 396 W N 0.000 121.188 121.300 -0.187 0.000 2.388 396 W HA 0.000 4.669 4.660 0.015 0.000 0.303 396 W CA 0.000 57.276 57.345 -0.116 0.000 1.226 396 W CB 0.000 29.394 29.460 -0.110 0.000 1.126 396 W HN 0.000 nan 8.180 nan 0.000 0.535