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 2zzm_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLCLKINKKH GEQTRRILIE NNLLNKDYKI TSEGNYLYLP IKDVDEDILK DATA SEQUENCE SILNIEFELV DKELEEKKII KKPSFREIIS XXYRKEIDEG LISLSYDVVG DATA SEQUENCE DLVILQISDE VDEKIRKEIG ELAYKLIPCK GVFRRKSEVK GEFRVRELEH DATA SEQUENCE LAGENRTLTI HKENGYRLWV DIAKVYFSPR LGGERARIMK KVSLNDVVVD DATA SEQUENCE MFAGVGPFSI ACKNAKKIYA IDINPHAIEL LXKNIKLNKL EHKIIPILSD DATA SEQUENCE VREVDVKGNR VIMNLPKFAH KFIDKALDIV EEGGVIHYYT IGKDFDKAIK DATA SEQUENCE LFEKKCDCEV LEKRIVXSYA PREYILALDF KIN 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.222 177.300 -0.131 0.000 1.155 2 P CA 0.000 62.940 63.100 -0.266 0.000 0.800 2 P CB 0.000 31.537 31.700 -0.272 0.000 0.726 3 L N 2.196 123.367 121.223 -0.086 0.000 2.623 3 L HA 0.317 4.660 4.340 0.006 0.000 0.281 3 L C -0.419 176.450 176.870 -0.001 0.000 1.150 3 L CA -0.238 54.589 54.840 -0.022 0.000 0.965 3 L CB -1.259 40.797 42.059 -0.004 0.000 1.303 3 L HN 0.324 nan 8.230 nan 0.000 0.467 4 C N 4.200 123.519 119.300 0.033 0.000 2.345 4 C HA 0.575 5.039 4.460 0.006 0.000 0.370 4 C C 0.140 175.174 174.990 0.073 0.000 1.209 4 C CA -0.979 58.084 59.018 0.075 0.000 2.133 4 C CB 1.567 29.412 27.740 0.176 0.000 2.293 4 C HN 0.797 nan 8.230 nan 0.000 0.544 5 L N 2.555 123.808 121.223 0.049 0.000 2.353 5 L HA 0.404 4.748 4.340 0.006 0.000 0.270 5 L C -0.083 176.743 176.870 -0.073 0.000 1.003 5 L CA -0.086 54.775 54.840 0.036 0.000 0.862 5 L CB 0.231 42.301 42.059 0.017 0.000 1.221 5 L HN 0.612 nan 8.230 nan 0.000 0.430 6 K N 6.561 126.870 120.400 -0.152 0.000 2.383 6 K HA 0.435 4.758 4.320 0.006 0.000 0.286 6 K C -0.699 175.726 176.600 -0.291 0.000 1.051 6 K CA -0.155 55.865 56.287 -0.445 0.000 0.974 6 K CB 0.420 32.660 32.500 -0.433 0.000 0.968 6 K HN 0.736 nan 8.250 nan 0.000 0.475 7 I N -0.098 120.302 120.570 -0.283 0.000 3.279 7 I HA 0.405 4.578 4.170 0.006 0.000 0.315 7 I C -0.964 175.127 176.117 -0.043 0.000 1.187 7 I CA -1.253 59.973 61.300 -0.124 0.000 0.953 7 I CB 1.848 39.842 38.000 -0.010 0.000 1.279 7 I HN 0.410 nan 8.210 nan 0.000 0.465 8 N N 1.922 120.643 118.700 0.034 0.000 2.499 8 N HA 0.167 4.911 4.740 0.006 0.000 0.281 8 N C 0.551 176.082 175.510 0.035 0.000 1.098 8 N CA -0.313 52.822 53.050 0.141 0.000 0.979 8 N CB 1.784 40.285 38.487 0.023 0.000 1.121 8 N HN 0.768 nan 8.380 nan 0.000 0.466 9 K N 2.910 123.338 120.400 0.046 0.000 2.281 9 K HA -0.196 4.128 4.320 0.006 0.000 0.203 9 K C 1.412 178.000 176.600 -0.020 0.000 1.046 9 K CA 1.201 57.497 56.287 0.015 0.000 0.938 9 K CB -0.095 32.411 32.500 0.010 0.000 0.737 9 K HN 0.580 nan 8.250 nan 0.000 0.458 10 K N 1.154 121.491 120.400 -0.105 0.000 2.152 10 K HA -0.185 4.138 4.320 0.006 0.000 0.206 10 K C 0.762 177.340 176.600 -0.037 0.000 1.048 10 K CA 1.784 57.981 56.287 -0.150 0.000 0.933 10 K CB -0.379 31.927 32.500 -0.323 0.000 0.721 10 K HN 0.502 nan 8.250 nan 0.000 0.447 11 H N -0.433 118.653 119.070 0.026 0.000 2.486 11 H HA 0.221 4.781 4.556 0.006 0.000 0.284 11 H C 1.624 176.956 175.328 0.007 0.000 1.103 11 H CA -0.633 55.423 56.048 0.014 0.000 1.089 11 H CB 1.000 30.770 29.762 0.013 0.000 1.603 11 H HN 0.392 nan 8.280 nan 0.000 0.557 12 G N 1.425 110.286 108.800 0.102 0.000 2.552 12 G HA2 -0.340 3.623 3.960 0.006 0.000 0.216 12 G HA3 -0.340 3.623 3.960 0.006 0.000 0.216 12 G C 1.544 176.475 174.900 0.050 0.000 1.240 12 G CA 0.998 46.135 45.100 0.063 0.000 0.796 12 G HN 0.279 nan 8.290 nan 0.000 0.568 13 E N 0.219 120.447 120.200 0.046 0.000 2.070 13 E HA -0.191 4.163 4.350 0.006 0.000 0.197 13 E C 2.513 179.127 176.600 0.023 0.000 1.004 13 E CA 1.760 58.179 56.400 0.031 0.000 0.805 13 E CB -0.475 29.242 29.700 0.028 0.000 0.744 13 E HN 0.616 nan 8.360 nan 0.000 0.451 14 Q N -0.899 118.919 119.800 0.030 0.000 2.170 14 Q HA -0.145 4.199 4.340 0.006 0.000 0.203 14 Q C 1.732 177.727 176.000 -0.008 0.000 0.976 14 Q CA 1.935 57.742 55.803 0.006 0.000 0.858 14 Q CB -0.074 28.663 28.738 -0.002 0.000 0.907 14 Q HN 0.302 nan 8.270 nan 0.000 0.433 15 T N 0.058 114.616 114.554 0.008 0.000 2.812 15 T HA -0.075 4.278 4.350 0.006 0.000 0.264 15 T C 1.668 176.354 174.700 -0.024 0.000 1.042 15 T CA 1.020 63.109 62.100 -0.017 0.000 1.140 15 T CB -0.148 68.719 68.868 -0.002 0.000 0.870 15 T HN 0.286 nan 8.240 nan 0.000 0.445 16 R N 0.613 121.111 120.500 -0.004 0.000 2.081 16 R HA -0.070 4.273 4.340 0.006 0.000 0.235 16 R C 2.585 178.880 176.300 -0.009 0.000 1.131 16 R CA 1.278 57.377 56.100 -0.002 0.000 0.960 16 R CB -0.040 30.267 30.300 0.011 0.000 0.856 16 R HN 0.079 nan 8.270 nan 0.000 0.436 17 R N 0.594 121.089 120.500 -0.008 0.000 2.103 17 R HA -0.134 4.210 4.340 0.006 0.000 0.234 17 R C 2.155 178.443 176.300 -0.020 0.000 1.132 17 R CA 2.090 58.183 56.100 -0.011 0.000 0.925 17 R CB -0.752 29.542 30.300 -0.011 0.000 0.842 17 R HN 0.259 nan 8.270 nan 0.000 0.430 18 I N 0.193 120.744 120.570 -0.031 0.000 2.118 18 I HA -0.346 3.828 4.170 0.006 0.000 0.241 18 I C 2.196 178.287 176.117 -0.043 0.000 1.070 18 I CA 1.471 62.746 61.300 -0.042 0.000 1.327 18 I CB -0.379 37.586 38.000 -0.059 0.000 1.034 18 I HN 0.159 nan 8.210 nan 0.000 0.405 19 L N 0.155 121.350 121.223 -0.048 0.000 2.127 19 L HA -0.246 4.098 4.340 0.006 0.000 0.211 19 L C 2.443 179.297 176.870 -0.026 0.000 1.089 19 L CA 1.409 56.222 54.840 -0.046 0.000 0.757 19 L CB -0.338 41.694 42.059 -0.045 0.000 0.899 19 L HN 0.285 nan 8.230 nan 0.000 0.434 20 I N -0.750 119.808 120.570 -0.019 0.000 2.406 20 I HA -0.244 3.930 4.170 0.006 0.000 0.249 20 I C 2.559 178.668 176.117 -0.013 0.000 1.122 20 I CA 1.001 62.295 61.300 -0.011 0.000 1.431 20 I CB -0.140 37.857 38.000 -0.006 0.000 1.087 20 I HN 0.310 nan 8.210 nan 0.000 0.424 21 E N 1.188 121.377 120.200 -0.017 0.000 2.150 21 E HA -0.203 4.150 4.350 0.006 0.000 0.193 21 E C 1.468 178.057 176.600 -0.018 0.000 0.985 21 E CA 1.016 57.406 56.400 -0.017 0.000 0.814 21 E CB 0.075 29.764 29.700 -0.019 0.000 0.752 21 E HN 0.482 nan 8.360 nan 0.000 0.466 22 N N 1.152 119.838 118.700 -0.024 0.000 2.398 22 N HA -0.061 4.682 4.740 0.006 0.000 0.188 22 N C -0.250 175.249 175.510 -0.018 0.000 1.122 22 N CA 0.037 53.072 53.050 -0.024 0.000 0.866 22 N CB 0.091 38.557 38.487 -0.035 0.000 0.970 22 N HN 0.144 nan 8.380 nan 0.000 0.462 23 N N 1.227 119.918 118.700 -0.014 0.000 2.650 23 N HA -0.183 4.561 4.740 0.006 0.000 0.272 23 N C 0.021 175.527 175.510 -0.007 0.000 1.058 23 N CA 0.184 53.230 53.050 -0.008 0.000 0.765 23 N CB -0.533 37.951 38.487 -0.005 0.000 0.902 23 N HN 0.182 nan 8.380 nan 0.000 0.551 24 L N 0.760 121.977 121.223 -0.009 0.000 2.694 24 L HA 0.309 4.653 4.340 0.006 0.000 0.228 24 L C 0.804 177.677 176.870 0.006 0.000 1.048 24 L CA 0.157 54.992 54.840 -0.007 0.000 0.887 24 L CB -0.673 41.370 42.059 -0.026 0.000 1.265 24 L HN 0.445 nan 8.230 nan 0.000 0.492 25 L N 2.505 123.731 121.223 0.006 0.000 2.700 25 L HA -0.006 4.337 4.340 0.006 0.000 0.272 25 L C 0.616 177.512 176.870 0.043 0.000 1.176 25 L CA 0.512 55.366 54.840 0.023 0.000 0.961 25 L CB -0.447 41.623 42.059 0.019 0.000 1.249 25 L HN 0.238 nan 8.230 nan 0.000 0.487 26 N N 4.778 123.522 118.700 0.073 0.000 2.468 26 N HA -0.025 4.718 4.740 0.006 0.000 0.265 26 N C 0.548 176.119 175.510 0.101 0.000 1.199 26 N CA -0.076 53.038 53.050 0.107 0.000 0.928 26 N CB 0.882 39.482 38.487 0.187 0.000 1.059 26 N HN 0.629 nan 8.380 nan 0.000 0.467 27 K N 2.374 122.804 120.400 0.051 0.000 2.404 27 K HA 0.052 4.375 4.320 0.006 0.000 0.194 27 K C -0.042 176.532 176.600 -0.043 0.000 1.023 27 K CA 0.348 56.644 56.287 0.014 0.000 1.094 27 K CB 0.343 32.842 32.500 -0.002 0.000 0.841 27 K HN 0.358 nan 8.250 nan 0.000 0.523 28 D N 0.341 120.681 120.400 -0.100 0.000 2.317 28 D HA 0.033 4.676 4.640 0.006 0.000 0.211 28 D C -0.151 175.755 176.300 -0.656 0.000 0.966 28 D CA 0.750 54.503 54.000 -0.411 0.000 0.876 28 D CB 0.054 40.481 40.800 -0.622 0.000 0.927 28 D HN 0.220 nan 8.370 nan 0.000 0.519 29 Y N -0.615 119.695 120.300 0.016 0.000 2.602 29 Y HA 0.438 4.991 4.550 0.006 0.000 0.342 29 Y C 0.418 176.332 175.900 0.024 0.000 1.029 29 Y CA -1.435 56.676 58.100 0.020 0.000 1.080 29 Y CB 1.139 39.613 38.460 0.024 0.000 1.284 29 Y HN -0.483 nan 8.280 nan 0.000 0.485 30 K N 0.835 121.349 120.400 0.191 0.000 2.095 30 K HA 0.517 4.841 4.320 0.006 0.000 0.252 30 K C -1.146 175.530 176.600 0.127 0.000 0.977 30 K CA -0.368 55.990 56.287 0.119 0.000 0.900 30 K CB 0.589 33.137 32.500 0.080 0.000 1.060 30 K HN 0.628 nan 8.250 nan 0.000 0.449 31 I N 3.902 124.534 120.570 0.104 0.000 2.421 31 I HA 0.055 4.228 4.170 0.006 0.000 0.291 31 I C 0.744 176.930 176.117 0.116 0.000 1.089 31 I CA -0.183 61.185 61.300 0.114 0.000 1.354 31 I CB 0.549 38.603 38.000 0.091 0.000 1.413 31 I HN 0.745 nan 8.210 nan 0.000 0.513 32 T N 2.362 117.004 114.554 0.146 0.000 2.814 32 T HA 0.636 4.989 4.350 0.006 0.000 0.284 32 T C 0.071 174.892 174.700 0.203 0.000 0.998 32 T CA -0.671 61.503 62.100 0.123 0.000 0.935 32 T CB 1.592 70.491 68.868 0.052 0.000 1.167 32 T HN 0.625 nan 8.240 nan 0.000 0.545 33 S N -0.847 114.954 115.700 0.169 0.000 2.584 33 S HA 0.381 4.855 4.470 0.006 0.000 0.280 33 S C -1.280 173.419 174.600 0.166 0.000 1.162 33 S CA -0.894 57.442 58.200 0.227 0.000 0.951 33 S CB 1.538 64.816 63.200 0.131 0.000 1.108 33 S HN 0.977 nan 8.310 nan 0.000 0.464 34 E N 2.542 122.909 120.200 0.279 0.000 2.593 34 E HA 0.504 4.858 4.350 0.006 0.000 0.232 34 E C 0.857 177.496 176.600 0.065 0.000 1.026 34 E CA 0.199 56.695 56.400 0.160 0.000 0.772 34 E CB 0.332 30.134 29.700 0.169 0.000 1.310 34 E HN 1.380 nan 8.360 nan 0.000 0.413 35 G N 4.753 113.534 108.800 -0.033 0.000 2.972 35 G HA2 -0.296 3.667 3.960 0.006 0.000 0.265 35 G HA3 -0.296 3.667 3.960 0.006 0.000 0.265 35 G C 0.535 175.308 174.900 -0.212 0.000 1.506 35 G CA 0.159 45.167 45.100 -0.152 0.000 1.016 35 G HN 0.529 nan 8.290 nan 0.000 0.563 36 N N 0.901 119.320 118.700 -0.469 0.000 2.187 36 N HA 0.308 5.052 4.740 0.006 0.000 0.212 36 N C -0.185 175.180 175.510 -0.242 0.000 1.152 36 N CA 0.219 53.049 53.050 -0.367 0.000 0.872 36 N CB 0.392 38.645 38.487 -0.391 0.000 1.025 36 N HN 0.592 nan 8.380 nan 0.000 0.514 37 Y N -0.094 120.213 120.300 0.012 0.000 2.602 37 Y HA 0.603 5.157 4.550 0.006 0.000 0.330 37 Y C 0.197 176.088 175.900 -0.015 0.000 1.114 37 Y CA -1.127 56.941 58.100 -0.053 0.000 1.182 37 Y CB 1.846 40.240 38.460 -0.110 0.000 1.305 37 Y HN -0.358 nan 8.280 nan 0.000 0.502 38 L N 1.187 122.430 121.223 0.033 0.000 2.422 38 L HA 0.432 4.776 4.340 0.006 0.000 0.264 38 L C -1.745 174.986 176.870 -0.231 0.000 0.984 38 L CA -1.014 53.853 54.840 0.045 0.000 0.819 38 L CB 2.279 44.366 42.059 0.046 0.000 1.330 38 L HN 0.558 nan 8.230 nan 0.000 0.410 39 Y N 2.946 123.289 120.300 0.072 0.000 2.335 39 Y HA 0.543 5.097 4.550 0.006 0.000 0.338 39 Y C -0.562 175.364 175.900 0.043 0.000 0.977 39 Y CA -0.700 57.431 58.100 0.051 0.000 1.114 39 Y CB 1.650 40.134 38.460 0.039 0.000 1.182 39 Y HN 0.259 nan 8.280 nan 0.000 0.463 40 L N 6.797 128.078 121.223 0.097 0.000 2.318 40 L HA 0.468 4.812 4.340 0.006 0.000 0.277 40 L C -2.357 174.558 176.870 0.074 0.000 1.008 40 L CA -2.101 52.785 54.840 0.076 0.000 0.846 40 L CB 1.319 43.396 42.059 0.030 0.000 1.220 40 L HN 0.404 nan 8.230 nan 0.000 0.423 41 P HA 0.067 nan 4.420 nan 0.000 0.262 41 P C -0.754 176.589 177.300 0.070 0.000 1.182 41 P CA 0.284 63.433 63.100 0.082 0.000 0.761 41 P CB 0.513 32.316 31.700 0.171 0.000 0.795 42 I N -0.923 119.676 120.570 0.047 0.000 2.828 42 I HA 0.547 4.720 4.170 0.006 0.000 0.302 42 I C -0.299 175.842 176.117 0.039 0.000 1.101 42 I CA -1.609 59.712 61.300 0.036 0.000 1.031 42 I CB 2.632 40.640 38.000 0.013 0.000 1.231 42 I HN 0.030 nan 8.210 nan 0.000 0.427 43 K N 1.883 122.304 120.400 0.035 0.000 2.168 43 K HA 0.156 4.480 4.320 0.006 0.000 0.258 43 K C -0.702 175.912 176.600 0.023 0.000 1.010 43 K CA -0.498 55.810 56.287 0.035 0.000 0.929 43 K CB 0.611 33.129 32.500 0.029 0.000 0.998 43 K HN 0.648 nan 8.250 nan 0.000 0.479 44 D N 1.889 122.303 120.400 0.023 0.000 2.389 44 D HA 0.092 4.735 4.640 0.006 0.000 0.263 44 D C -1.048 175.262 176.300 0.015 0.000 1.255 44 D CA 0.299 54.311 54.000 0.020 0.000 0.914 44 D CB 0.351 41.163 40.800 0.019 0.000 1.116 44 D HN 0.151 nan 8.370 nan 0.000 0.502 45 V N 2.982 122.906 119.914 0.017 0.000 3.181 45 V HA 0.498 4.622 4.120 0.006 0.000 0.307 45 V C -1.612 174.498 176.094 0.027 0.000 1.310 45 V CA -0.782 61.526 62.300 0.014 0.000 1.067 45 V CB 2.367 34.190 31.823 0.001 0.000 1.081 45 V HN 0.670 nan 8.190 nan 0.000 0.453 46 D N 0.409 120.826 120.400 0.029 0.000 2.228 46 D HA 0.390 5.034 4.640 0.006 0.000 0.247 46 D C 0.695 177.043 176.300 0.080 0.000 0.995 46 D CA -0.543 53.486 54.000 0.048 0.000 0.903 46 D CB 1.211 42.032 40.800 0.036 0.000 1.205 46 D HN 0.446 nan 8.370 nan 0.000 0.459 47 E N 0.864 121.136 120.200 0.120 0.000 2.136 47 E HA -0.272 4.081 4.350 0.006 0.000 0.208 47 E C 1.319 178.045 176.600 0.210 0.000 1.035 47 E CA 2.080 58.607 56.400 0.212 0.000 0.838 47 E CB -0.077 29.690 29.700 0.112 0.000 0.748 47 E HN 0.768 nan 8.360 nan 0.000 0.459 48 D N 0.163 120.628 120.400 0.108 0.000 2.123 48 D HA -0.123 4.521 4.640 0.006 0.000 0.200 48 D C 2.140 178.473 176.300 0.056 0.000 0.976 48 D CA 0.590 54.639 54.000 0.082 0.000 0.831 48 D CB -0.785 40.043 40.800 0.047 0.000 0.974 48 D HN 0.247 nan 8.370 nan 0.000 0.469 49 I N 0.143 120.734 120.570 0.034 0.000 2.614 49 I HA -0.151 4.023 4.170 0.006 0.000 0.258 49 I C 2.418 178.520 176.117 -0.024 0.000 1.189 49 I CA 0.419 61.722 61.300 0.005 0.000 1.462 49 I CB 0.012 38.012 38.000 -0.000 0.000 1.092 49 I HN -0.024 nan 8.210 nan 0.000 0.442 50 L N 0.223 121.431 121.223 -0.024 0.000 2.131 50 L HA -0.141 4.203 4.340 0.006 0.000 0.206 50 L C 2.400 179.167 176.870 -0.172 0.000 1.087 50 L CA 1.166 55.907 54.840 -0.164 0.000 0.767 50 L CB -0.296 41.599 42.059 -0.273 0.000 0.917 50 L HN 0.106 nan 8.230 nan 0.000 0.441 51 K N -0.316 120.111 120.400 0.046 0.000 2.211 51 K HA -0.129 4.194 4.320 0.006 0.000 0.203 51 K C 2.292 178.910 176.600 0.030 0.000 1.050 51 K CA 1.477 57.839 56.287 0.126 0.000 0.945 51 K CB -0.102 32.517 32.500 0.199 0.000 0.732 51 K HN 0.377 nan 8.250 nan 0.000 0.451 52 S N 1.688 117.389 115.700 0.002 0.000 2.357 52 S HA -0.118 4.356 4.470 0.006 0.000 0.221 52 S C 2.067 176.647 174.600 -0.033 0.000 1.031 52 S CA 1.061 59.255 58.200 -0.010 0.000 0.982 52 S CB -0.566 62.628 63.200 -0.009 0.000 0.853 52 S HN 0.464 nan 8.310 nan 0.000 0.458 53 I N -1.448 119.086 120.570 -0.060 0.000 3.603 53 I HA 0.422 4.596 4.170 0.006 0.000 0.297 53 I C -0.126 175.931 176.117 -0.099 0.000 1.269 53 I CA 0.008 61.264 61.300 -0.074 0.000 1.361 53 I CB -0.128 37.825 38.000 -0.078 0.000 1.063 53 I HN 0.118 nan 8.210 nan 0.000 0.448 54 L N 2.441 123.587 121.223 -0.128 0.000 2.316 54 L HA 0.344 4.688 4.340 0.006 0.000 0.280 54 L C 0.067 176.892 176.870 -0.074 0.000 1.006 54 L CA -0.467 54.284 54.840 -0.149 0.000 0.836 54 L CB 1.195 43.068 42.059 -0.310 0.000 1.221 54 L HN -0.004 nan 8.230 nan 0.000 0.418 55 N N 4.946 123.604 118.700 -0.069 0.000 2.581 55 N HA 0.147 4.891 4.740 0.006 0.000 0.230 55 N C -0.447 175.047 175.510 -0.026 0.000 1.310 55 N CA 0.184 53.206 53.050 -0.046 0.000 0.886 55 N CB -0.245 38.198 38.487 -0.073 0.000 1.205 55 N HN 0.595 nan 8.380 nan 0.000 0.488 56 I N -4.397 116.197 120.570 0.040 0.000 3.395 56 I HA 0.451 4.625 4.170 0.006 0.000 0.318 56 I C -0.892 175.394 176.117 0.282 0.000 1.262 56 I CA -1.306 60.066 61.300 0.121 0.000 0.910 56 I CB 1.230 39.307 38.000 0.128 0.000 1.329 56 I HN -0.181 nan 8.210 nan 0.000 0.485 57 E N 2.141 122.475 120.200 0.223 0.000 2.366 57 E HA 0.524 4.878 4.350 0.006 0.000 0.266 57 E C -1.080 175.665 176.600 0.241 0.000 1.051 57 E CA -0.164 56.324 56.400 0.147 0.000 0.884 57 E CB 1.206 30.916 29.700 0.017 0.000 1.006 57 E HN 0.640 nan 8.360 nan 0.000 0.417 58 F N -1.481 118.424 119.950 -0.075 0.000 2.725 58 F HA 0.557 5.088 4.527 0.006 0.000 0.311 58 F C -1.128 174.608 175.800 -0.106 0.000 1.121 58 F CA -1.078 56.857 58.000 -0.108 0.000 0.978 58 F CB 1.160 40.114 39.000 -0.077 0.000 1.274 58 F HN 0.233 nan 8.300 nan 0.000 0.440 59 E N 2.275 122.395 120.200 -0.133 0.000 2.212 59 E HA 0.444 4.798 4.350 0.006 0.000 0.268 59 E C -0.747 175.857 176.600 0.006 0.000 0.902 59 E CA -0.720 55.587 56.400 -0.155 0.000 0.779 59 E CB 2.357 31.968 29.700 -0.150 0.000 1.172 59 E HN 0.893 nan 8.360 nan 0.000 0.409 60 L N 3.679 124.912 121.223 0.016 0.000 2.934 60 L HA 0.113 4.457 4.340 0.006 0.000 0.233 60 L C 0.537 177.432 176.870 0.042 0.000 1.358 60 L CA -0.530 54.352 54.840 0.070 0.000 1.233 60 L CB -0.299 41.805 42.059 0.076 0.000 1.594 60 L HN 0.253 nan 8.230 nan 0.000 0.439 61 V N -2.359 117.583 119.914 0.047 0.000 2.843 61 V HA -0.106 4.017 4.120 0.006 0.000 0.305 61 V C 0.436 176.570 176.094 0.067 0.000 1.120 61 V CA -0.005 62.338 62.300 0.072 0.000 1.254 61 V CB 0.783 32.705 31.823 0.165 0.000 0.901 61 V HN 0.445 nan 8.190 nan 0.000 0.503 62 D N 3.127 123.551 120.400 0.040 0.000 3.139 62 D HA 0.217 4.861 4.640 0.006 0.000 0.268 62 D C 0.462 176.764 176.300 0.003 0.000 1.322 62 D CA -0.231 53.779 54.000 0.016 0.000 0.940 62 D CB -0.012 40.791 40.800 0.004 0.000 1.050 62 D HN 0.807 nan 8.370 nan 0.000 0.503 63 K N 0.469 120.880 120.400 0.017 0.000 2.229 63 K HA 0.009 4.333 4.320 0.006 0.000 0.250 63 K C 0.298 176.860 176.600 -0.065 0.000 1.016 63 K CA -0.217 56.054 56.287 -0.028 0.000 0.866 63 K CB 0.516 32.992 32.500 -0.041 0.000 1.028 63 K HN 0.133 nan 8.250 nan 0.000 0.514 64 E N 1.834 121.983 120.200 -0.084 0.000 2.349 64 E HA -0.019 4.335 4.350 0.006 0.000 0.265 64 E C 1.434 177.964 176.600 -0.118 0.000 1.064 64 E CA -0.186 56.164 56.400 -0.083 0.000 0.886 64 E CB 0.668 30.330 29.700 -0.064 0.000 1.036 64 E HN 0.491 nan 8.360 nan 0.000 0.413 65 L N 1.872 123.020 121.223 -0.125 0.000 2.186 65 L HA -0.319 4.025 4.340 0.006 0.000 0.221 65 L C 0.845 177.633 176.870 -0.138 0.000 1.087 65 L CA 2.180 56.907 54.840 -0.188 0.000 0.794 65 L CB -0.883 41.157 42.059 -0.032 0.000 0.893 65 L HN 0.784 nan 8.230 nan 0.000 0.442 66 E N -1.322 118.846 120.200 -0.053 0.000 4.129 66 E HA -0.269 4.084 4.350 0.006 0.000 0.354 66 E C 0.640 177.272 176.600 0.054 0.000 0.673 66 E CA 0.788 57.181 56.400 -0.011 0.000 1.347 66 E CB -0.696 29.000 29.700 -0.007 0.000 1.722 66 E HN 0.883 nan 8.360 nan 0.000 0.410 67 E N -2.332 117.919 120.200 0.085 0.000 0.704 67 E HA 0.189 4.543 4.350 0.006 0.000 0.145 67 E C -0.979 175.716 176.600 0.159 0.000 2.533 67 E CA -0.734 55.727 56.400 0.102 0.000 1.524 67 E CB 0.017 29.776 29.700 0.099 0.000 0.386 67 E HN -0.033 nan 8.360 nan 0.000 0.897 68 K N 0.914 121.412 120.400 0.162 0.000 2.556 68 K HA 0.494 4.818 4.320 0.006 0.000 0.274 68 K C -1.818 174.768 176.600 -0.024 0.000 0.966 68 K CA -0.769 55.606 56.287 0.148 0.000 0.865 68 K CB 1.813 34.355 32.500 0.070 0.000 1.444 68 K HN 0.340 nan 8.250 nan 0.000 0.433 69 K N 1.199 121.488 120.400 -0.185 0.000 2.604 69 K HA -0.054 4.270 4.320 0.006 0.000 0.278 69 K C -0.036 176.429 176.600 -0.226 0.000 0.975 69 K CA 1.058 57.113 56.287 -0.387 0.000 1.066 69 K CB -0.425 31.933 32.500 -0.236 0.000 0.840 69 K HN 0.525 nan 8.250 nan 0.000 0.491 70 I N 0.812 121.237 120.570 -0.242 0.000 2.428 70 I HA 0.322 4.496 4.170 0.006 0.000 0.279 70 I C -0.605 175.447 176.117 -0.108 0.000 1.040 70 I CA -1.110 60.114 61.300 -0.127 0.000 1.171 70 I CB 0.619 38.566 38.000 -0.090 0.000 1.312 70 I HN 0.244 nan 8.210 nan 0.000 0.470 71 I N 5.762 126.283 120.570 -0.082 0.000 2.752 71 I HA -0.002 4.171 4.170 0.006 0.000 0.287 71 I C 0.789 176.880 176.117 -0.044 0.000 1.188 71 I CA 0.454 61.717 61.300 -0.061 0.000 1.427 71 I CB 0.493 38.466 38.000 -0.045 0.000 1.365 71 I HN 0.627 nan 8.210 nan 0.000 0.585 72 K N 6.237 126.614 120.400 -0.037 0.000 2.284 72 K HA 0.276 4.600 4.320 0.006 0.000 0.287 72 K C -0.318 176.272 176.600 -0.016 0.000 1.081 72 K CA -0.903 55.369 56.287 -0.024 0.000 0.910 72 K CB 0.355 32.843 32.500 -0.021 0.000 1.088 72 K HN 0.518 nan 8.250 nan 0.000 0.478 73 K N 4.702 125.095 120.400 -0.011 0.000 2.437 73 K HA 0.036 4.359 4.320 0.006 0.000 0.277 73 K C -1.839 174.764 176.600 0.006 0.000 1.073 73 K CA -0.940 55.344 56.287 -0.004 0.000 1.105 73 K CB 0.010 32.507 32.500 -0.004 0.000 0.881 73 K HN 0.414 nan 8.250 nan 0.000 0.475 74 P HA -0.016 nan 4.420 nan 0.000 0.275 74 P C -0.772 176.553 177.300 0.043 0.000 1.266 74 P CA -0.581 62.529 63.100 0.018 0.000 0.793 74 P CB 0.866 32.571 31.700 0.009 0.000 1.074 75 S N -0.811 114.923 115.700 0.056 0.000 2.578 75 S HA 0.194 4.668 4.470 0.006 0.000 0.283 75 S C 1.034 175.721 174.600 0.145 0.000 1.195 75 S CA -0.632 57.632 58.200 0.107 0.000 1.050 75 S CB 0.415 63.676 63.200 0.102 0.000 1.012 75 S HN 0.435 nan 8.310 nan 0.000 0.511 76 F N 2.745 122.724 119.950 0.049 0.000 2.085 76 F HA -0.240 4.291 4.527 0.007 0.000 0.299 76 F C 2.589 178.435 175.800 0.076 0.000 1.096 76 F CA 2.392 60.422 58.000 0.051 0.000 1.227 76 F CB -0.257 38.773 39.000 0.050 0.000 0.983 76 F HN 0.815 nan 8.300 nan 0.000 0.482 77 R N 0.378 120.965 120.500 0.146 0.000 2.081 77 R HA -0.209 4.134 4.340 0.006 0.000 0.235 77 R C 2.324 178.601 176.300 -0.040 0.000 1.131 77 R CA 1.840 57.956 56.100 0.026 0.000 0.960 77 R CB -0.625 29.758 30.300 0.138 0.000 0.856 77 R HN 0.577 nan 8.270 nan 0.000 0.436 78 E N 0.827 121.026 120.200 -0.002 0.000 2.005 78 E HA -0.230 4.124 4.350 0.006 0.000 0.198 78 E C 2.134 178.705 176.600 -0.048 0.000 1.010 78 E CA 2.155 58.547 56.400 -0.014 0.000 0.825 78 E CB -0.290 29.413 29.700 0.004 0.000 0.769 78 E HN 0.547 nan 8.360 nan 0.000 0.456 79 I N -0.461 120.073 120.570 -0.059 0.000 2.099 79 I HA -0.249 3.924 4.170 0.006 0.000 0.239 79 I C 2.172 178.226 176.117 -0.105 0.000 1.066 79 I CA 1.215 62.471 61.300 -0.075 0.000 1.324 79 I CB -0.617 37.350 38.000 -0.055 0.000 1.037 79 I HN 0.107 nan 8.210 nan 0.000 0.401 80 I N 1.403 121.856 120.570 -0.195 0.000 2.399 80 I HA -0.182 3.991 4.170 0.006 0.000 0.254 80 I C 1.964 178.057 176.117 -0.039 0.000 1.146 80 I CA 0.903 62.112 61.300 -0.152 0.000 1.412 80 I CB -1.520 36.157 38.000 -0.537 0.000 1.076 80 I HN 0.390 nan 8.210 nan 0.000 0.432 85 R N 1.605 122.144 120.500 0.064 0.000 2.103 85 R HA -0.172 4.172 4.340 0.006 0.000 0.242 85 R C 2.170 178.499 176.300 0.048 0.000 1.142 85 R CA 1.846 57.972 56.100 0.043 0.000 0.960 85 R CB -0.176 30.131 30.300 0.012 0.000 0.858 85 R HN 0.457 nan 8.270 nan 0.000 0.439 86 K N 1.578 122.007 120.400 0.048 0.000 2.000 86 K HA -0.218 4.105 4.320 0.006 0.000 0.218 86 K C 1.573 178.201 176.600 0.046 0.000 1.053 86 K CA 2.279 58.590 56.287 0.041 0.000 0.946 86 K CB -0.759 31.763 32.500 0.038 0.000 0.723 86 K HN 0.318 nan 8.250 nan 0.000 0.446 87 E N 0.620 120.861 120.200 0.068 0.000 2.427 87 E HA 0.093 4.447 4.350 0.006 0.000 0.196 87 E C 2.149 178.762 176.600 0.023 0.000 1.028 87 E CA 0.546 56.970 56.400 0.041 0.000 0.864 87 E CB -0.476 29.247 29.700 0.037 0.000 0.813 87 E HN 0.438 nan 8.360 nan 0.000 0.514 88 I N 1.212 121.805 120.570 0.037 0.000 2.439 88 I HA -0.159 4.015 4.170 0.006 0.000 0.251 88 I C 1.109 177.237 176.117 0.018 0.000 1.139 88 I CA 1.099 62.412 61.300 0.023 0.000 1.438 88 I CB -0.044 37.977 38.000 0.035 0.000 1.085 88 I HN 0.085 nan 8.210 nan 0.000 0.427 89 D N 0.343 120.756 120.400 0.021 0.000 2.333 89 D HA -0.080 4.563 4.640 0.006 0.000 0.208 89 D C 1.587 177.893 176.300 0.011 0.000 0.984 89 D CA 0.756 54.765 54.000 0.015 0.000 0.873 89 D CB 0.183 40.992 40.800 0.016 0.000 0.935 89 D HN 0.408 nan 8.370 nan 0.000 0.521 90 E N -0.227 119.980 120.200 0.011 0.000 2.474 90 E HA 0.188 4.541 4.350 0.006 0.000 0.194 90 E C 0.788 177.388 176.600 0.001 0.000 1.041 90 E CA 0.049 56.453 56.400 0.007 0.000 0.874 90 E CB 0.632 30.337 29.700 0.009 0.000 0.914 90 E HN 0.177 nan 8.360 nan 0.000 0.498 91 G N 1.118 109.918 108.800 -0.000 0.000 2.204 91 G HA2 -0.247 3.716 3.960 0.006 0.000 0.244 91 G HA3 -0.247 3.716 3.960 0.006 0.000 0.244 91 G C 0.461 175.353 174.900 -0.012 0.000 1.062 91 G CA 0.204 45.301 45.100 -0.006 0.000 0.798 91 G HN 0.240 nan 8.290 nan 0.000 0.496 92 L N -1.217 119.996 121.223 -0.016 0.000 2.547 92 L HA 0.451 4.794 4.340 0.006 0.000 0.218 92 L C 1.074 177.917 176.870 -0.046 0.000 1.048 92 L CA 0.211 55.034 54.840 -0.029 0.000 0.859 92 L CB 0.114 42.155 42.059 -0.030 0.000 1.128 92 L HN 0.186 nan 8.230 nan 0.000 0.483 93 I N -0.382 120.156 120.570 -0.053 0.000 2.530 93 I HA 0.285 4.458 4.170 0.006 0.000 0.297 93 I C -0.157 175.956 176.117 -0.007 0.000 1.011 93 I CA -0.022 61.238 61.300 -0.066 0.000 1.107 93 I CB 1.931 39.833 38.000 -0.165 0.000 1.285 93 I HN -0.109 nan 8.210 nan 0.000 0.436 94 S N 4.611 120.335 115.700 0.039 0.000 2.532 94 S HA 0.593 5.066 4.470 0.006 0.000 0.301 94 S C 0.663 175.363 174.600 0.166 0.000 1.083 94 S CA -0.601 57.646 58.200 0.080 0.000 1.025 94 S CB 1.389 64.635 63.200 0.077 0.000 1.056 94 S HN 0.521 nan 8.310 nan 0.000 0.494 95 L N 2.516 123.831 121.223 0.152 0.000 2.307 95 L HA 0.203 4.546 4.340 0.006 0.000 0.211 95 L C 0.964 178.011 176.870 0.295 0.000 1.099 95 L CA 0.205 55.187 54.840 0.236 0.000 0.816 95 L CB -0.138 41.994 42.059 0.121 0.000 0.952 95 L HN 0.478 nan 8.230 nan 0.000 0.455 96 S N -0.357 115.435 115.700 0.154 0.000 2.580 96 S HA 0.422 4.895 4.470 0.006 0.000 0.274 96 S C -0.711 173.973 174.600 0.140 0.000 1.329 96 S CA -0.311 57.914 58.200 0.041 0.000 1.036 96 S CB 0.652 63.849 63.200 -0.004 0.000 0.919 96 S HN 0.243 nan 8.310 nan 0.000 0.515 97 Y N -1.371 118.938 120.300 0.015 0.000 2.689 97 Y HA 0.722 5.275 4.550 0.005 0.000 0.333 97 Y C -1.425 174.455 175.900 -0.034 0.000 1.208 97 Y CA -1.408 56.678 58.100 -0.024 0.000 1.055 97 Y CB 0.743 39.153 38.460 -0.084 0.000 1.304 97 Y HN 0.342 nan 8.280 nan 0.000 0.455 98 D N 0.390 120.920 120.400 0.218 0.000 2.299 98 D HA 0.715 5.358 4.640 0.006 0.000 0.243 98 D C -1.335 175.088 176.300 0.205 0.000 0.982 98 D CA -0.419 53.642 54.000 0.102 0.000 0.924 98 D CB 2.458 43.266 40.800 0.014 0.000 1.238 98 D HN 0.539 nan 8.370 nan 0.000 0.484 99 V N 1.317 121.313 119.914 0.136 0.000 2.612 99 V HA 0.394 4.517 4.120 0.006 0.000 0.301 99 V C -0.672 175.492 176.094 0.117 0.000 1.059 99 V CA -0.790 61.600 62.300 0.150 0.000 0.886 99 V CB 1.944 33.879 31.823 0.188 0.000 1.007 99 V HN 0.287 nan 8.190 nan 0.000 0.426 100 V N 4.456 124.420 119.914 0.082 0.000 2.407 100 V HA 0.837 4.961 4.120 0.006 0.000 0.291 100 V C 1.018 177.186 176.094 0.125 0.000 1.018 100 V CA 0.636 62.962 62.300 0.044 0.000 0.842 100 V CB 0.767 32.562 31.823 -0.048 0.000 0.996 100 V HN 1.285 nan 8.190 nan 0.000 0.426 101 G N 4.927 113.912 108.800 0.309 0.000 2.629 101 G HA2 -0.297 3.667 3.960 0.006 0.000 0.313 101 G HA3 -0.297 3.667 3.960 0.006 0.000 0.313 101 G C 0.429 175.374 174.900 0.075 0.000 1.217 101 G CA 0.621 45.794 45.100 0.122 0.000 0.994 101 G HN 0.964 nan 8.290 nan 0.000 0.549 102 D N 0.801 121.231 120.400 0.049 0.000 2.463 102 D HA 0.321 4.965 4.640 0.006 0.000 0.224 102 D C 0.598 176.949 176.300 0.085 0.000 1.174 102 D CA -0.043 53.988 54.000 0.052 0.000 0.829 102 D CB -0.070 40.752 40.800 0.037 0.000 0.993 102 D HN 0.487 nan 8.370 nan 0.000 0.497 103 L N 0.957 122.239 121.223 0.097 0.000 2.329 103 L HA 0.457 4.801 4.340 0.006 0.000 0.279 103 L C -0.075 176.864 176.870 0.116 0.000 1.014 103 L CA -1.337 53.589 54.840 0.144 0.000 0.814 103 L CB 2.403 44.545 42.059 0.139 0.000 1.257 103 L HN -0.111 nan 8.230 nan 0.000 0.424 104 V N 4.013 123.997 119.914 0.118 0.000 2.547 104 V HA 0.618 4.742 4.120 0.006 0.000 0.299 104 V C -0.445 175.702 176.094 0.090 0.000 1.040 104 V CA -0.325 62.000 62.300 0.042 0.000 0.913 104 V CB 1.848 33.565 31.823 -0.176 0.000 0.992 104 V HN 0.615 nan 8.190 nan 0.000 0.449 105 I N 6.639 127.250 120.570 0.068 0.000 2.411 105 I HA 0.404 4.578 4.170 0.006 0.000 0.284 105 I C -0.159 175.993 176.117 0.058 0.000 1.012 105 I CA -0.340 61.005 61.300 0.074 0.000 1.119 105 I CB 1.471 39.489 38.000 0.030 0.000 1.261 105 I HN 0.521 nan 8.210 nan 0.000 0.448 106 L N 5.277 126.513 121.223 0.023 0.000 2.472 106 L HA 0.480 4.824 4.340 0.006 0.000 0.256 106 L C 0.041 176.942 176.870 0.052 0.000 1.111 106 L CA -0.724 54.134 54.840 0.030 0.000 0.800 106 L CB 0.687 42.733 42.059 -0.022 0.000 1.286 106 L HN 0.535 nan 8.230 nan 0.000 0.479 107 Q N 1.678 121.517 119.800 0.065 0.000 2.337 107 Q HA 0.575 4.919 4.340 0.006 0.000 0.264 107 Q C -1.490 174.526 176.000 0.026 0.000 1.007 107 Q CA -0.161 55.666 55.803 0.039 0.000 0.727 107 Q CB 2.269 31.029 28.738 0.036 0.000 1.256 107 Q HN 0.422 nan 8.270 nan 0.000 0.467 108 I N 1.004 121.577 120.570 0.004 0.000 2.499 108 I HA 0.243 4.417 4.170 0.006 0.000 0.288 108 I C 0.104 176.207 176.117 -0.023 0.000 1.048 108 I CA -0.776 60.511 61.300 -0.021 0.000 1.062 108 I CB 2.154 40.131 38.000 -0.038 0.000 1.238 108 I HN 0.384 nan 8.210 nan 0.000 0.426 109 S N 2.891 118.575 115.700 -0.028 0.000 2.560 109 S HA -0.012 4.461 4.470 0.006 0.000 0.284 109 S C 0.954 175.541 174.600 -0.023 0.000 1.327 109 S CA -0.206 57.981 58.200 -0.023 0.000 1.055 109 S CB 0.500 63.686 63.200 -0.023 0.000 0.868 109 S HN 0.726 nan 8.310 nan 0.000 0.506 110 D N 2.711 123.101 120.400 -0.015 0.000 2.378 110 D HA -0.025 4.618 4.640 0.006 0.000 0.227 110 D C 1.086 177.379 176.300 -0.012 0.000 1.012 110 D CA 0.436 54.428 54.000 -0.013 0.000 0.905 110 D CB -0.047 40.748 40.800 -0.007 0.000 0.895 110 D HN 0.523 nan 8.370 nan 0.000 0.532 111 E N 0.307 120.499 120.200 -0.013 0.000 2.274 111 E HA 0.022 4.375 4.350 0.006 0.000 0.194 111 E C 0.545 177.138 176.600 -0.012 0.000 0.996 111 E CA 0.128 56.522 56.400 -0.010 0.000 0.840 111 E CB 0.082 29.777 29.700 -0.009 0.000 0.772 111 E HN 0.233 nan 8.360 nan 0.000 0.491 112 V N 3.012 122.914 119.914 -0.021 0.000 2.686 112 V HA -0.036 4.088 4.120 0.006 0.000 0.295 112 V C -0.132 175.949 176.094 -0.021 0.000 1.055 112 V CA -0.390 61.893 62.300 -0.028 0.000 1.050 112 V CB 0.849 32.635 31.823 -0.061 0.000 0.984 112 V HN 0.039 nan 8.190 nan 0.000 0.482 113 D N 2.740 123.132 120.400 -0.012 0.000 2.424 113 D HA 0.103 4.747 4.640 0.006 0.000 0.244 113 D C 0.996 177.288 176.300 -0.012 0.000 1.134 113 D CA -0.129 53.867 54.000 -0.007 0.000 0.881 113 D CB 0.637 41.439 40.800 0.004 0.000 1.191 113 D HN 0.686 nan 8.370 nan 0.000 0.445 114 E N 2.138 122.331 120.200 -0.011 0.000 2.219 114 E HA -0.279 4.074 4.350 0.006 0.000 0.198 114 E C 1.447 178.038 176.600 -0.015 0.000 0.998 114 E CA 1.554 57.945 56.400 -0.015 0.000 0.818 114 E CB 0.106 29.800 29.700 -0.010 0.000 0.741 114 E HN 0.463 nan 8.360 nan 0.000 0.477 115 K N -0.421 119.975 120.400 -0.006 0.000 2.062 115 K HA -0.011 4.313 4.320 0.006 0.000 0.205 115 K C 2.055 178.658 176.600 0.004 0.000 1.051 115 K CA 1.234 57.521 56.287 -0.001 0.000 0.941 115 K CB -0.084 32.420 32.500 0.006 0.000 0.719 115 K HN 0.181 nan 8.250 nan 0.000 0.440 116 I N 0.776 121.350 120.570 0.007 0.000 2.202 116 I HA -0.260 3.914 4.170 0.006 0.000 0.242 116 I C 2.282 178.384 176.117 -0.024 0.000 1.091 116 I CA 1.092 62.401 61.300 0.014 0.000 1.368 116 I CB -0.262 37.745 38.000 0.010 0.000 1.058 116 I HN 0.137 nan 8.210 nan 0.000 0.410 117 R N 0.811 121.285 120.500 -0.044 0.000 2.117 117 R HA -0.228 4.115 4.340 0.006 0.000 0.243 117 R C 2.229 178.501 176.300 -0.048 0.000 1.143 117 R CA 1.386 57.454 56.100 -0.054 0.000 0.968 117 R CB -0.424 29.847 30.300 -0.048 0.000 0.863 117 R HN 0.192 nan 8.270 nan 0.000 0.444 118 K N 0.912 121.287 120.400 -0.041 0.000 2.155 118 K HA -0.147 4.177 4.320 0.006 0.000 0.203 118 K C 1.945 178.528 176.600 -0.029 0.000 1.052 118 K CA 1.545 57.801 56.287 -0.052 0.000 0.948 118 K CB 0.047 32.521 32.500 -0.045 0.000 0.728 118 K HN 0.300 nan 8.250 nan 0.000 0.448 119 E N 0.333 120.533 120.200 0.001 0.000 2.072 119 E HA -0.124 4.230 4.350 0.006 0.000 0.190 119 E C 1.635 178.268 176.600 0.055 0.000 0.982 119 E CA 1.336 57.755 56.400 0.031 0.000 0.803 119 E CB -0.330 29.404 29.700 0.056 0.000 0.755 119 E HN 0.272 nan 8.360 nan 0.000 0.453 120 I N 1.133 121.730 120.570 0.046 0.000 2.315 120 I HA -0.080 4.094 4.170 0.006 0.000 0.248 120 I C 2.555 178.745 176.117 0.122 0.000 1.117 120 I CA 1.154 62.507 61.300 0.088 0.000 1.404 120 I CB -0.772 37.230 38.000 0.004 0.000 1.071 120 I HN 0.362 nan 8.210 nan 0.000 0.419 121 G N 0.395 109.206 108.800 0.019 0.000 2.448 121 G HA2 -0.197 3.767 3.960 0.006 0.000 0.219 121 G HA3 -0.197 3.767 3.960 0.006 0.000 0.219 121 G C 1.605 176.494 174.900 -0.019 0.000 1.127 121 G CA 0.388 45.460 45.100 -0.048 0.000 0.766 121 G HN 0.239 nan 8.290 nan 0.000 0.552 122 E N 0.243 120.454 120.200 0.019 0.000 2.028 122 E HA -0.009 4.344 4.350 0.006 0.000 0.190 122 E C 2.733 179.405 176.600 0.120 0.000 0.984 122 E CA 0.179 56.612 56.400 0.055 0.000 0.800 122 E CB -0.331 29.392 29.700 0.038 0.000 0.758 122 E HN 0.194 nan 8.360 nan 0.000 0.448 123 L N 0.856 122.164 121.223 0.142 0.000 1.990 123 L HA -0.196 4.147 4.340 0.006 0.000 0.213 123 L C 2.469 179.463 176.870 0.207 0.000 1.072 123 L CA 1.923 56.875 54.840 0.187 0.000 0.755 123 L CB -1.808 40.385 42.059 0.224 0.000 0.889 123 L HN 0.053 nan 8.230 nan 0.000 0.432 124 A N -0.993 121.942 122.820 0.192 0.000 1.903 124 A HA -0.331 3.993 4.320 0.006 0.000 0.219 124 A C 2.278 179.799 177.584 -0.105 0.000 1.191 124 A CA 2.148 54.084 52.037 -0.168 0.000 0.638 124 A CB -1.132 17.575 19.000 -0.488 0.000 0.823 124 A HN 0.494 nan 8.150 nan 0.000 0.451 125 Y N 0.326 120.549 120.300 -0.130 0.000 2.181 125 Y HA -0.173 4.380 4.550 0.005 0.000 0.288 125 Y C 2.429 178.294 175.900 -0.057 0.000 1.146 125 Y CA 2.231 60.268 58.100 -0.105 0.000 1.164 125 Y CB -0.192 38.212 38.460 -0.093 0.000 0.982 125 Y HN 0.260 nan 8.280 nan 0.000 0.515 126 K N 0.235 120.643 120.400 0.014 0.000 1.973 126 K HA -0.152 4.171 4.320 0.006 0.000 0.212 126 K C 1.868 178.421 176.600 -0.079 0.000 1.047 126 K CA 2.028 58.292 56.287 -0.039 0.000 0.937 126 K CB -0.542 31.988 32.500 0.050 0.000 0.721 126 K HN 0.404 nan 8.250 nan 0.000 0.440 127 L N 0.910 122.128 121.223 -0.007 0.000 2.492 127 L HA 0.146 4.489 4.340 0.006 0.000 0.223 127 L C 0.753 177.615 176.870 -0.015 0.000 1.132 127 L CA 0.139 54.989 54.840 0.017 0.000 0.850 127 L CB 0.050 42.178 42.059 0.115 0.000 0.966 127 L HN 0.121 nan 8.230 nan 0.000 0.454 128 I N 0.231 120.740 120.570 -0.102 0.000 2.433 128 I HA 0.292 4.466 4.170 0.006 0.000 0.292 128 I C -2.273 173.758 176.117 -0.143 0.000 1.001 128 I CA -2.149 59.077 61.300 -0.124 0.000 1.119 128 I CB 1.841 39.675 38.000 -0.277 0.000 1.289 128 I HN -0.295 nan 8.210 nan 0.000 0.438 129 P HA 0.072 nan 4.420 nan 0.000 0.263 129 P C -0.749 176.504 177.300 -0.078 0.000 1.276 129 P CA -0.094 62.953 63.100 -0.087 0.000 0.986 129 P CB -0.060 31.614 31.700 -0.043 0.000 1.105 130 C N 2.076 121.305 119.300 -0.118 0.000 3.292 130 C HA 0.557 5.020 4.460 0.006 0.000 0.369 130 C C 0.689 175.673 174.990 -0.010 0.000 1.664 130 C CA -0.595 58.398 59.018 -0.043 0.000 1.204 130 C CB 1.923 29.651 27.740 -0.019 0.000 1.978 130 C HN 0.181 nan 8.230 nan 0.000 0.435 131 K N 0.084 120.554 120.400 0.117 0.000 2.511 131 K HA 0.430 4.753 4.320 0.006 0.000 0.209 131 K C 0.421 177.224 176.600 0.338 0.000 1.301 131 K CA 1.049 57.471 56.287 0.224 0.000 0.967 131 K CB 1.208 33.793 32.500 0.142 0.000 1.109 131 K HN 1.136 nan 8.250 nan 0.000 0.561 132 G N 0.242 109.196 108.800 0.256 0.000 2.704 132 G HA2 0.527 4.491 3.960 0.006 0.000 0.293 132 G HA3 0.527 4.491 3.960 0.006 0.000 0.293 132 G C -1.599 173.355 174.900 0.089 0.000 1.421 132 G CA -0.366 44.831 45.100 0.162 0.000 0.870 132 G HN -0.153 nan 8.290 nan 0.000 0.492 133 V N 0.637 120.431 119.914 -0.200 0.000 2.638 133 V HA 0.765 4.888 4.120 0.006 0.000 0.306 133 V C -1.004 174.797 176.094 -0.488 0.000 1.052 133 V CA -0.568 61.608 62.300 -0.207 0.000 0.885 133 V CB 1.263 32.963 31.823 -0.205 0.000 0.999 133 V HN 0.641 nan 8.190 nan 0.000 0.424 134 F N 2.537 122.411 119.950 -0.126 0.000 2.691 134 F HA 0.867 5.399 4.527 0.009 0.000 0.334 134 F C 0.225 175.973 175.800 -0.086 0.000 1.107 134 F CA -1.035 56.907 58.000 -0.098 0.000 0.991 134 F CB 1.836 40.817 39.000 -0.031 0.000 1.400 134 F HN 0.518 nan 8.300 nan 0.000 0.503 135 R N -0.279 120.326 120.500 0.174 0.000 2.774 135 R HA 0.720 5.064 4.340 0.006 0.000 0.272 135 R C -1.531 174.816 176.300 0.078 0.000 1.000 135 R CA -1.244 54.904 56.100 0.078 0.000 0.906 135 R CB 1.549 31.866 30.300 0.027 0.000 1.227 135 R HN 0.504 nan 8.270 nan 0.000 0.468 136 R N 1.407 121.931 120.500 0.040 0.000 2.351 136 R HA 0.050 4.393 4.340 0.006 0.000 0.318 136 R C 0.811 177.124 176.300 0.022 0.000 1.055 136 R CA 0.132 56.244 56.100 0.021 0.000 0.968 136 R CB 0.778 31.080 30.300 0.004 0.000 0.974 136 R HN 0.657 nan 8.270 nan 0.000 0.439 137 K N 1.329 121.745 120.400 0.027 0.000 2.099 137 K HA 0.010 4.333 4.320 0.006 0.000 0.203 137 K C 0.433 177.040 176.600 0.011 0.000 1.047 137 K CA 0.922 57.224 56.287 0.024 0.000 0.963 137 K CB 0.355 32.877 32.500 0.036 0.000 0.759 137 K HN 0.640 nan 8.250 nan 0.000 0.451 138 S N 0.242 115.947 115.700 0.009 0.000 2.806 138 S HA 0.282 4.755 4.470 0.006 0.000 0.315 138 S C -0.583 174.016 174.600 -0.003 0.000 1.127 138 S CA -1.024 57.177 58.200 0.002 0.000 0.918 138 S CB 1.440 64.643 63.200 0.005 0.000 1.240 138 S HN 0.214 nan 8.310 nan 0.000 0.552 139 E N 0.280 120.476 120.200 -0.007 0.000 2.322 139 E HA 0.388 4.742 4.350 0.006 0.000 0.257 139 E C -0.556 176.050 176.600 0.010 0.000 1.155 139 E CA -0.970 55.424 56.400 -0.011 0.000 0.936 139 E CB 0.165 29.850 29.700 -0.025 0.000 1.130 139 E HN 0.395 nan 8.360 nan 0.000 0.465 140 V N 1.918 121.849 119.914 0.029 0.000 2.421 140 V HA 0.093 4.217 4.120 0.006 0.000 0.271 140 V C 0.571 176.679 176.094 0.024 0.000 1.031 140 V CA 0.384 62.725 62.300 0.069 0.000 1.032 140 V CB -0.975 30.931 31.823 0.138 0.000 1.009 140 V HN 0.681 nan 8.190 nan 0.000 0.477 141 K N 4.124 124.533 120.400 0.015 0.000 2.466 141 K HA 0.903 5.227 4.320 0.006 0.000 0.260 141 K C -0.084 176.493 176.600 -0.038 0.000 1.011 141 K CA -0.238 56.032 56.287 -0.028 0.000 0.871 141 K CB 2.453 34.937 32.500 -0.027 0.000 1.404 141 K HN 1.080 nan 8.250 nan 0.000 0.450 142 G N 0.876 109.623 108.800 -0.087 0.000 2.712 142 G HA2 -0.238 3.725 3.960 0.006 0.000 0.683 142 G HA3 -0.238 3.725 3.960 0.006 0.000 0.683 142 G C 0.273 175.101 174.900 -0.120 0.000 1.320 142 G CA 0.112 45.140 45.100 -0.120 0.000 0.847 142 G HN 0.932 nan 8.290 nan 0.000 0.553 143 E N -0.735 119.375 120.200 -0.150 0.000 2.285 143 E HA 0.147 4.500 4.350 0.006 0.000 0.194 143 E C 1.820 178.535 176.600 0.192 0.000 0.997 143 E CA 0.928 57.310 56.400 -0.029 0.000 0.845 143 E CB -0.078 29.622 29.700 -0.000 0.000 0.782 143 E HN 0.578 nan 8.360 nan 0.000 0.491 144 F N 1.008 120.957 119.950 -0.002 0.000 2.710 144 F HA 0.187 4.718 4.527 0.007 0.000 0.298 144 F C 0.198 176.020 175.800 0.036 0.000 1.137 144 F CA -0.536 57.483 58.000 0.032 0.000 1.444 144 F CB 0.336 39.377 39.000 0.069 0.000 1.111 144 F HN -0.148 nan 8.300 nan 0.000 0.580 145 R N 0.235 120.839 120.500 0.173 0.000 3.423 145 R HA -0.146 4.197 4.340 0.006 0.000 0.271 145 R C -0.535 175.916 176.300 0.252 0.000 1.093 145 R CA 0.580 56.748 56.100 0.114 0.000 0.730 145 R CB -2.810 27.470 30.300 -0.033 0.000 1.190 145 R HN 0.323 nan 8.270 nan 0.000 0.437 146 V N -2.348 117.686 119.914 0.200 0.000 3.093 146 V HA 0.851 4.975 4.120 0.006 0.000 0.320 146 V C 0.575 176.727 176.094 0.097 0.000 1.093 146 V CA -0.921 61.479 62.300 0.167 0.000 1.016 146 V CB 2.831 34.752 31.823 0.163 0.000 1.096 146 V HN 0.355 nan 8.190 nan 0.000 0.452 147 R N 0.823 121.359 120.500 0.059 0.000 2.854 147 R HA 0.523 4.866 4.340 0.006 0.000 0.271 147 R C -0.757 175.551 176.300 0.014 0.000 0.994 147 R CA -0.638 55.480 56.100 0.029 0.000 0.945 147 R CB 2.278 32.586 30.300 0.013 0.000 1.194 147 R HN 0.965 nan 8.270 nan 0.000 0.476 148 E N 2.037 122.246 120.200 0.015 0.000 2.301 148 E HA 0.262 4.616 4.350 0.006 0.000 0.275 148 E C -0.692 175.922 176.600 0.024 0.000 1.030 148 E CA -0.634 55.778 56.400 0.020 0.000 0.852 148 E CB 1.131 30.846 29.700 0.024 0.000 1.060 148 E HN 0.144 nan 8.360 nan 0.000 0.401 149 L N 1.779 123.027 121.223 0.042 0.000 2.301 149 L HA 0.415 4.759 4.340 0.006 0.000 0.264 149 L C -0.316 176.655 176.870 0.169 0.000 1.016 149 L CA -0.523 54.371 54.840 0.092 0.000 0.821 149 L CB 1.575 43.655 42.059 0.034 0.000 1.346 149 L HN 0.623 nan 8.230 nan 0.000 0.429 150 E N 0.450 120.781 120.200 0.218 0.000 2.255 150 E HA 0.205 4.559 4.350 0.006 0.000 0.256 150 E C -1.099 175.591 176.600 0.150 0.000 0.887 150 E CA -0.645 55.854 56.400 0.165 0.000 0.782 150 E CB 0.949 30.691 29.700 0.070 0.000 1.214 150 E HN 0.639 nan 8.360 nan 0.000 0.417 151 H N 4.228 123.313 119.070 0.026 0.000 2.972 151 H HA 0.026 4.585 4.556 0.006 0.000 0.343 151 H C 0.163 175.313 175.328 -0.296 0.000 1.054 151 H CA 1.003 56.816 56.048 -0.391 0.000 1.412 151 H CB 0.699 30.255 29.762 -0.344 0.000 1.385 151 H HN 0.652 nan 8.280 nan 0.000 0.600 152 L N 2.997 123.514 121.223 -1.177 0.000 2.953 152 L HA 0.516 4.859 4.340 0.006 0.000 0.258 152 L C 0.347 176.775 176.870 -0.735 0.000 1.100 152 L CA 0.494 54.921 54.840 -0.688 0.000 0.971 152 L CB 0.311 42.141 42.059 -0.382 0.000 1.474 152 L HN 0.720 nan 8.230 nan 0.000 0.540 153 A N -0.653 121.532 122.820 -1.057 0.000 2.540 153 A HA 0.626 4.950 4.320 0.006 0.000 0.291 153 A C -0.033 177.210 177.584 -0.569 0.000 1.083 153 A CA 0.042 51.708 52.037 -0.619 0.000 0.650 153 A CB 0.253 19.003 19.000 -0.416 0.000 1.292 153 A HN 0.332 nan 8.150 nan 0.000 0.435 154 G N -0.196 108.103 108.800 -0.836 0.000 2.641 154 G HA2 -0.070 3.894 3.960 0.006 0.000 0.254 154 G HA3 -0.070 3.894 3.960 0.006 0.000 0.254 154 G C -0.159 174.659 174.900 -0.137 0.000 1.315 154 G CA 0.358 45.018 45.100 -0.733 0.000 0.907 154 G HN 1.189 nan 8.290 nan 0.000 0.572 155 E N 0.140 120.336 120.200 -0.006 0.000 2.415 155 E HA 0.166 4.520 4.350 0.006 0.000 0.262 155 E C 0.566 177.164 176.600 -0.004 0.000 1.038 155 E CA 0.271 56.674 56.400 0.004 0.000 0.921 155 E CB 0.479 30.213 29.700 0.057 0.000 0.950 155 E HN 0.510 nan 8.360 nan 0.000 0.438 156 N N 2.513 121.067 118.700 -0.243 0.000 3.083 156 N HA 0.042 4.785 4.740 0.006 0.000 0.260 156 N C -0.877 174.632 175.510 -0.002 0.000 1.163 156 N CA -0.144 52.632 53.050 -0.457 0.000 1.060 156 N CB 0.316 38.372 38.487 -0.720 0.000 1.345 156 N HN 0.248 nan 8.380 nan 0.000 0.515 157 R N 0.551 121.199 120.500 0.247 0.000 2.725 157 R HA 0.272 4.615 4.340 0.006 0.000 0.277 157 R C -0.101 176.377 176.300 0.296 0.000 0.987 157 R CA -0.359 55.872 56.100 0.219 0.000 0.901 157 R CB 1.387 31.771 30.300 0.140 0.000 1.207 157 R HN 0.435 nan 8.270 nan 0.000 0.463 158 T N -0.073 114.545 114.554 0.107 0.000 3.043 158 T HA 0.245 4.598 4.350 0.006 0.000 0.272 158 T C 0.688 175.375 174.700 -0.022 0.000 0.990 158 T CA -0.263 61.805 62.100 -0.054 0.000 0.897 158 T CB 0.338 69.124 68.868 -0.137 0.000 1.111 158 T HN 0.220 nan 8.240 nan 0.000 0.529 159 L N 2.032 123.285 121.223 0.050 0.000 2.312 159 L HA 0.689 5.032 4.340 0.006 0.000 0.281 159 L C -0.310 176.646 176.870 0.142 0.000 1.070 159 L CA 0.065 54.970 54.840 0.108 0.000 0.805 159 L CB 1.688 43.822 42.059 0.125 0.000 1.174 159 L HN 0.272 nan 8.230 nan 0.000 0.434 160 T N 4.217 118.857 114.554 0.143 0.000 2.693 160 T HA 0.508 4.862 4.350 0.006 0.000 0.304 160 T C -1.401 173.232 174.700 -0.112 0.000 1.471 160 T CA -0.458 61.666 62.100 0.040 0.000 0.993 160 T CB 1.220 70.096 68.868 0.013 0.000 1.554 160 T HN 0.384 nan 8.240 nan 0.000 0.496 161 I N 2.534 122.946 120.570 -0.262 0.000 2.436 161 I HA 0.423 4.596 4.170 0.006 0.000 0.289 161 I C -0.747 175.242 176.117 -0.212 0.000 1.010 161 I CA -0.781 60.253 61.300 -0.444 0.000 1.098 161 I CB 1.710 39.297 38.000 -0.688 0.000 1.266 161 I HN 0.677 nan 8.210 nan 0.000 0.434 162 H N 6.400 125.290 119.070 -0.300 0.000 2.499 162 H HA 0.529 5.088 4.556 0.006 0.000 0.340 162 H C -1.160 174.058 175.328 -0.183 0.000 1.148 162 H CA -0.483 55.443 56.048 -0.205 0.000 1.215 162 H CB 1.392 31.023 29.762 -0.219 0.000 1.529 162 H HN 0.392 nan 8.280 nan 0.000 0.510 163 K N 3.247 123.217 120.400 -0.716 0.000 2.292 163 K HA 0.328 4.652 4.320 0.006 0.000 0.257 163 K C -1.141 175.062 176.600 -0.662 0.000 0.940 163 K CA -0.801 55.162 56.287 -0.540 0.000 0.811 163 K CB 1.894 34.177 32.500 -0.362 0.000 1.120 163 K HN 0.791 nan 8.250 nan 0.000 0.428 164 E N 1.993 121.846 120.200 -0.578 0.000 2.381 164 E HA 0.223 4.576 4.350 0.006 0.000 0.286 164 E C -0.918 175.205 176.600 -0.794 0.000 0.960 164 E CA -1.024 55.062 56.400 -0.524 0.000 0.793 164 E CB 0.860 30.390 29.700 -0.283 0.000 1.225 164 E HN 0.447 nan 8.360 nan 0.000 0.420 165 N N 1.728 120.151 118.700 -0.460 0.000 2.727 165 N HA -0.263 4.481 4.740 0.006 0.000 0.249 165 N C 0.909 176.228 175.510 -0.319 0.000 1.048 165 N CA 1.877 54.720 53.050 -0.344 0.000 0.714 165 N CB -1.481 36.859 38.487 -0.244 0.000 0.959 165 N HN 1.287 nan 8.380 nan 0.000 0.544 166 G N -1.649 106.982 108.800 -0.282 0.000 2.347 166 G HA2 -0.388 3.575 3.960 0.006 0.000 0.247 166 G HA3 -0.388 3.575 3.960 0.006 0.000 0.247 166 G C 0.056 174.898 174.900 -0.098 0.000 1.037 166 G CA 0.873 45.888 45.100 -0.143 0.000 0.622 166 G HN 0.750 nan 8.290 nan 0.000 0.521 167 Y N 0.053 120.315 120.300 -0.064 0.000 2.480 167 Y HA 0.894 5.448 4.550 0.007 0.000 0.323 167 Y C 0.663 176.503 175.900 -0.100 0.000 1.267 167 Y CA -1.637 56.423 58.100 -0.066 0.000 1.336 167 Y CB 0.773 39.208 38.460 -0.042 0.000 1.361 167 Y HN 0.233 nan 8.280 nan 0.000 0.518 168 R N 0.734 121.296 120.500 0.102 0.000 2.854 168 R HA 0.795 5.139 4.340 0.006 0.000 0.271 168 R C -1.728 174.560 176.300 -0.021 0.000 0.996 168 R CA -1.029 55.038 56.100 -0.055 0.000 0.961 168 R CB 2.152 32.362 30.300 -0.150 0.000 1.182 168 R HN 0.718 nan 8.270 nan 0.000 0.479 169 L N 1.278 122.415 121.223 -0.143 0.000 2.505 169 L HA 0.357 4.700 4.340 0.006 0.000 0.266 169 L C -1.270 175.442 176.870 -0.264 0.000 0.954 169 L CA -0.668 54.086 54.840 -0.144 0.000 0.852 169 L CB 1.921 43.920 42.059 -0.100 0.000 1.282 169 L HN 0.537 nan 8.230 nan 0.000 0.403 170 W N 3.706 124.955 121.300 -0.085 0.000 2.253 170 W HA 0.482 5.146 4.660 0.007 0.000 0.322 170 W C -0.282 176.140 176.519 -0.162 0.000 1.342 170 W CA -0.085 57.203 57.345 -0.094 0.000 1.218 170 W CB 1.054 30.477 29.460 -0.062 0.000 1.205 170 W HN 0.068 nan 8.180 nan 0.000 0.551 171 V N 3.668 123.616 119.914 0.056 0.000 2.777 171 V HA 0.127 4.251 4.120 0.006 0.000 0.306 171 V C -0.905 175.176 176.094 -0.021 0.000 1.112 171 V CA -1.007 61.236 62.300 -0.094 0.000 0.917 171 V CB 2.004 33.608 31.823 -0.365 0.000 1.018 171 V HN 0.386 nan 8.190 nan 0.000 0.426 172 D N 4.289 124.674 120.400 -0.025 0.000 2.472 172 D HA 0.304 4.948 4.640 0.006 0.000 0.234 172 D C 1.211 177.462 176.300 -0.082 0.000 1.088 172 D CA -0.460 53.514 54.000 -0.043 0.000 0.882 172 D CB 1.376 42.148 40.800 -0.046 0.000 1.037 172 D HN 0.666 nan 8.370 nan 0.000 0.520 173 I N 0.474 120.966 120.570 -0.130 0.000 3.102 173 I HA -0.055 4.118 4.170 0.006 0.000 0.278 173 I C 1.132 177.147 176.117 -0.170 0.000 1.316 173 I CA 0.755 61.957 61.300 -0.163 0.000 1.425 173 I CB -0.035 37.821 38.000 -0.240 0.000 1.073 173 I HN 0.185 nan 8.210 nan 0.000 0.503 174 A N 1.054 123.784 122.820 -0.149 0.000 2.324 174 A HA 0.261 4.585 4.320 0.006 0.000 0.220 174 A C 1.880 179.429 177.584 -0.059 0.000 1.209 174 A CA -0.193 51.778 52.037 -0.111 0.000 0.918 174 A CB 0.113 19.044 19.000 -0.115 0.000 0.959 174 A HN 0.414 nan 8.150 nan 0.000 0.507 175 K N -0.081 120.280 120.400 -0.065 0.000 2.402 175 K HA 0.324 4.648 4.320 0.006 0.000 0.204 175 K C -0.198 176.431 176.600 0.048 0.000 1.056 175 K CA 0.607 56.861 56.287 -0.054 0.000 1.069 175 K CB 1.096 33.454 32.500 -0.236 0.000 0.888 175 K HN 0.426 nan 8.250 nan 0.000 0.546 176 V N -3.158 116.789 119.914 0.055 0.000 3.253 176 V HA 0.409 4.532 4.120 0.006 0.000 0.300 176 V C -1.779 174.394 176.094 0.131 0.000 1.398 176 V CA -1.402 60.965 62.300 0.110 0.000 1.067 176 V CB 1.356 33.236 31.823 0.095 0.000 1.102 176 V HN 0.100 nan 8.190 nan 0.000 0.455 177 Y N 1.821 122.179 120.300 0.097 0.000 2.341 177 Y HA 0.789 5.340 4.550 0.003 0.000 0.340 177 Y C -1.138 174.871 175.900 0.183 0.000 0.997 177 Y CA -0.817 57.342 58.100 0.098 0.000 1.149 177 Y CB 1.448 39.944 38.460 0.060 0.000 1.171 177 Y HN 0.788 nan 8.280 nan 0.000 0.494 178 F N 4.561 124.103 119.950 -0.680 0.000 2.596 178 F HA 0.517 5.046 4.527 0.003 0.000 0.311 178 F C -1.437 174.009 175.800 -0.590 0.000 1.116 178 F CA -0.636 57.112 58.000 -0.420 0.000 0.957 178 F CB 1.928 40.791 39.000 -0.230 0.000 1.250 178 F HN 0.328 nan 8.300 nan 0.000 0.444 179 S N 6.852 121.805 115.700 -1.245 0.000 2.707 179 S HA 0.440 4.914 4.470 0.006 0.000 0.312 179 S C -2.034 171.955 174.600 -1.019 0.000 1.116 179 S CA -1.585 56.113 58.200 -0.837 0.000 1.078 179 S CB 1.477 64.459 63.200 -0.364 0.000 0.997 179 S HN 0.516 nan 8.310 nan 0.000 0.477 180 P HA -0.073 nan 4.420 nan 0.000 0.223 180 P C 0.965 178.142 177.300 -0.205 0.000 1.151 180 P CA 0.617 63.498 63.100 -0.365 0.000 0.787 180 P CB 0.122 31.728 31.700 -0.156 0.000 0.788 181 R N -0.811 119.564 120.500 -0.208 0.000 2.241 181 R HA -0.019 4.324 4.340 0.006 0.000 0.224 181 R C 1.460 177.694 176.300 -0.111 0.000 1.101 181 R CA 0.578 56.605 56.100 -0.122 0.000 0.995 181 R CB -0.543 29.702 30.300 -0.092 0.000 0.870 181 R HN 0.201 nan 8.270 nan 0.000 0.463 182 L N -0.033 121.084 121.223 -0.177 0.000 2.592 182 L HA 0.137 4.480 4.340 0.006 0.000 0.227 182 L C 1.978 178.756 176.870 -0.153 0.000 1.127 182 L CA 0.680 55.436 54.840 -0.139 0.000 0.884 182 L CB -0.593 41.378 42.059 -0.148 0.000 1.065 182 L HN 0.144 nan 8.230 nan 0.000 0.457 183 G N -0.287 108.443 108.800 -0.118 0.000 2.442 183 G HA2 -0.256 3.707 3.960 0.006 0.000 0.219 183 G HA3 -0.256 3.707 3.960 0.006 0.000 0.219 183 G C 1.553 176.415 174.900 -0.063 0.000 1.141 183 G CA 0.787 45.842 45.100 -0.074 0.000 0.763 183 G HN 0.480 nan 8.290 nan 0.000 0.554 184 G N 0.417 109.191 108.800 -0.043 0.000 2.394 184 G HA2 -0.098 3.866 3.960 0.006 0.000 0.215 184 G HA3 -0.098 3.866 3.960 0.006 0.000 0.215 184 G C 1.587 176.487 174.900 -0.000 0.000 1.165 184 G CA 1.189 46.278 45.100 -0.017 0.000 0.784 184 G HN 0.476 nan 8.290 nan 0.000 0.535 185 E N 0.648 120.853 120.200 0.008 0.000 2.077 185 E HA -0.079 4.275 4.350 0.006 0.000 0.193 185 E C 2.480 179.096 176.600 0.026 0.000 0.989 185 E CA 0.990 57.436 56.400 0.076 0.000 0.800 185 E CB -0.249 29.541 29.700 0.150 0.000 0.746 185 E HN 0.378 nan 8.360 nan 0.000 0.452 186 R N -0.700 119.702 120.500 -0.162 0.000 2.152 186 R HA -0.011 4.333 4.340 0.006 0.000 0.232 186 R C 2.140 178.410 176.300 -0.050 0.000 1.117 186 R CA 1.088 57.023 56.100 -0.275 0.000 0.981 186 R CB -0.235 29.847 30.300 -0.364 0.000 0.870 186 R HN 0.262 nan 8.270 nan 0.000 0.451 187 A N 0.871 123.683 122.820 -0.014 0.000 1.897 187 A HA -0.144 4.179 4.320 0.006 0.000 0.215 187 A C 1.897 179.498 177.584 0.028 0.000 1.181 187 A CA 1.023 53.071 52.037 0.018 0.000 0.620 187 A CB -0.244 18.758 19.000 0.003 0.000 0.821 187 A HN 0.245 nan 8.150 nan 0.000 0.443 188 R N -0.104 120.416 120.500 0.034 0.000 2.126 188 R HA -0.091 4.252 4.340 0.006 0.000 0.224 188 R C 1.943 178.267 176.300 0.040 0.000 1.128 188 R CA 1.744 57.869 56.100 0.042 0.000 0.895 188 R CB -0.915 29.419 30.300 0.057 0.000 0.817 188 R HN 0.471 nan 8.270 nan 0.000 0.435 189 I N 1.189 121.779 120.570 0.034 0.000 2.358 189 I HA -0.386 3.787 4.170 0.006 0.000 0.257 189 I C 2.797 178.929 176.117 0.025 0.000 1.123 189 I CA 1.520 62.815 61.300 -0.009 0.000 1.393 189 I CB -0.383 37.585 38.000 -0.052 0.000 1.073 189 I HN 0.355 nan 8.210 nan 0.000 0.437 190 M N 1.636 121.258 119.600 0.037 0.000 2.159 190 M HA -0.191 4.292 4.480 0.006 0.000 0.263 190 M C 1.557 177.882 176.300 0.041 0.000 1.063 190 M CA 1.737 57.062 55.300 0.042 0.000 1.110 190 M CB 0.013 32.648 32.600 0.058 0.000 1.374 190 M HN 0.092 nan 8.290 nan 0.000 0.411 191 K N -0.462 119.962 120.400 0.040 0.000 2.911 191 K HA 0.135 4.459 4.320 0.006 0.000 0.239 191 K C 0.306 176.932 176.600 0.043 0.000 1.090 191 K CA 0.064 56.373 56.287 0.037 0.000 1.225 191 K CB 0.213 32.732 32.500 0.031 0.000 1.087 191 K HN 0.130 nan 8.250 nan 0.000 0.464 192 K N -0.363 120.069 120.400 0.053 0.000 2.603 192 K HA 0.157 4.481 4.320 0.006 0.000 0.205 192 K C -0.289 176.353 176.600 0.071 0.000 1.500 192 K CA -0.029 56.300 56.287 0.070 0.000 1.059 192 K CB 0.510 33.073 32.500 0.106 0.000 1.416 192 K HN 0.085 nan 8.250 nan 0.000 0.562 193 V N 3.381 123.333 119.914 0.063 0.000 2.509 193 V HA -0.016 4.108 4.120 0.006 0.000 0.297 193 V C 0.541 176.660 176.094 0.042 0.000 1.014 193 V CA 0.528 62.862 62.300 0.057 0.000 1.127 193 V CB 0.545 32.394 31.823 0.043 0.000 0.925 193 V HN 0.133 nan 8.190 nan 0.000 0.480 194 S N 6.321 122.046 115.700 0.041 0.000 2.560 194 S HA 0.277 4.750 4.470 0.006 0.000 0.227 194 S C 1.262 175.876 174.600 0.023 0.000 1.280 194 S CA -0.081 58.138 58.200 0.031 0.000 1.260 194 S CB -0.448 62.772 63.200 0.033 0.000 1.002 194 S HN 0.964 nan 8.310 nan 0.000 0.509 195 L N -1.852 119.383 121.223 0.019 0.000 5.063 195 L HA -0.369 3.974 4.340 0.006 0.000 0.456 195 L C 0.581 177.457 176.870 0.010 0.000 1.027 195 L CA 2.045 56.893 54.840 0.012 0.000 0.853 195 L CB -1.334 40.732 42.059 0.012 0.000 1.530 195 L HN 0.470 nan 8.230 nan 0.000 0.936 196 N N -0.247 118.461 118.700 0.015 0.000 2.291 196 N HA 0.214 4.958 4.740 0.006 0.000 0.244 196 N C -0.820 174.702 175.510 0.020 0.000 1.216 196 N CA -0.322 52.737 53.050 0.014 0.000 0.879 196 N CB 0.378 38.874 38.487 0.015 0.000 1.167 196 N HN 0.437 nan 8.380 nan 0.000 0.515 197 D N -0.336 120.078 120.400 0.022 0.000 2.193 197 D HA 0.253 4.896 4.640 0.006 0.000 0.249 197 D C -0.467 175.848 176.300 0.025 0.000 1.034 197 D CA -0.229 53.791 54.000 0.033 0.000 0.902 197 D CB 2.144 42.971 40.800 0.045 0.000 1.182 197 D HN -0.216 nan 8.370 nan 0.000 0.436 198 V N 2.586 122.525 119.914 0.042 0.000 2.334 198 V HA 0.227 4.350 4.120 0.006 0.000 0.281 198 V C -0.025 176.113 176.094 0.074 0.000 1.016 198 V CA -0.689 61.636 62.300 0.042 0.000 0.832 198 V CB 1.537 33.414 31.823 0.090 0.000 0.999 198 V HN 0.260 nan 8.190 nan 0.000 0.439 199 V N 6.074 126.015 119.914 0.046 0.000 2.481 199 V HA 0.441 4.565 4.120 0.006 0.000 0.286 199 V C -0.034 176.130 176.094 0.117 0.000 1.042 199 V CA -0.516 61.831 62.300 0.079 0.000 0.928 199 V CB 1.853 33.711 31.823 0.057 0.000 0.986 199 V HN 0.573 nan 8.190 nan 0.000 0.462 200 V N 3.272 123.263 119.914 0.128 0.000 2.350 200 V HA 0.355 4.478 4.120 0.006 0.000 0.285 200 V C -0.466 175.654 176.094 0.043 0.000 1.014 200 V CA -0.490 61.882 62.300 0.121 0.000 0.831 200 V CB 1.545 33.421 31.823 0.089 0.000 1.000 200 V HN 0.882 nan 8.190 nan 0.000 0.433 201 D N 4.540 124.955 120.400 0.024 0.000 2.467 201 D HA 0.368 5.012 4.640 0.006 0.000 0.220 201 D C 1.009 177.216 176.300 -0.156 0.000 1.103 201 D CA -0.194 53.783 54.000 -0.037 0.000 0.886 201 D CB 1.246 42.062 40.800 0.026 0.000 1.025 201 D HN 0.462 nan 8.370 nan 0.000 0.514 202 M N 1.875 121.263 119.600 -0.354 0.000 2.279 202 M HA -0.070 4.413 4.480 0.006 0.000 0.264 202 M C -0.090 175.560 176.300 -1.082 0.000 1.062 202 M CA 1.100 55.920 55.300 -0.799 0.000 1.099 202 M CB 0.069 31.953 32.600 -1.194 0.000 1.394 202 M HN 0.304 nan 8.290 nan 0.000 0.426 203 F N -1.379 118.519 119.950 -0.086 0.000 2.794 203 F HA 0.415 4.939 4.527 -0.005 0.000 0.353 203 F C 0.759 176.537 175.800 -0.037 0.000 1.371 203 F CA -0.956 56.990 58.000 -0.090 0.000 1.173 203 F CB -0.539 38.365 39.000 -0.161 0.000 1.693 203 F HN -0.157 nan 8.300 nan 0.000 0.606 204 A N 0.833 123.708 122.820 0.091 0.000 2.067 204 A HA 0.357 4.680 4.320 0.006 0.000 0.219 204 A C 1.982 179.668 177.584 0.169 0.000 1.158 204 A CA 1.181 53.289 52.037 0.118 0.000 0.661 204 A CB -0.989 18.058 19.000 0.080 0.000 0.801 204 A HN 1.053 nan 8.150 nan 0.000 0.452 205 G N -1.091 107.804 108.800 0.158 0.000 2.582 205 G HA2 -0.304 3.659 3.960 0.006 0.000 0.288 205 G HA3 -0.304 3.659 3.960 0.006 0.000 0.288 205 G C 1.040 176.024 174.900 0.140 0.000 1.247 205 G CA 1.722 46.926 45.100 0.174 0.000 0.972 205 G HN 1.606 nan 8.290 nan 0.000 0.557 206 V N -1.125 118.882 119.914 0.155 0.000 3.541 206 V HA 0.466 4.590 4.120 0.006 0.000 0.272 206 V C 1.990 178.146 176.094 0.105 0.000 1.215 206 V CA 1.427 63.788 62.300 0.102 0.000 1.176 206 V CB -0.593 31.263 31.823 0.054 0.000 0.854 206 V HN 2.909 nan 8.190 nan 0.000 0.496 207 G N 0.449 109.335 108.800 0.143 0.000 2.142 207 G HA2 -0.170 3.794 3.960 0.006 0.000 0.225 207 G HA3 -0.170 3.794 3.960 0.006 0.000 0.225 207 G C -0.703 174.268 174.900 0.118 0.000 1.015 207 G CA 0.120 45.294 45.100 0.123 0.000 0.716 207 G HN 0.585 nan 8.290 nan 0.000 0.508 208 P HA -0.022 nan 4.420 nan 0.000 0.217 208 P C 1.560 178.872 177.300 0.019 0.000 1.151 208 P CA 0.732 63.925 63.100 0.155 0.000 0.828 208 P CB -0.051 31.880 31.700 0.385 0.000 0.788 209 F N 1.019 121.008 119.950 0.065 0.000 2.146 209 F HA -0.117 4.413 4.527 0.005 0.000 0.298 209 F C 2.719 178.500 175.800 -0.032 0.000 1.096 209 F CA 1.513 59.529 58.000 0.027 0.000 1.275 209 F CB -0.940 38.088 39.000 0.046 0.000 1.008 209 F HN -0.099 nan 8.300 nan 0.000 0.480 210 S N 0.721 116.523 115.700 0.171 0.000 2.351 210 S HA -0.213 4.261 4.470 0.006 0.000 0.220 210 S C 2.124 176.691 174.600 -0.054 0.000 1.035 210 S CA 1.599 59.833 58.200 0.056 0.000 1.031 210 S CB -0.693 62.533 63.200 0.044 0.000 0.928 210 S HN 0.272 nan 8.310 nan 0.000 0.433 211 I N 1.807 122.288 120.570 -0.147 0.000 2.399 211 I HA -0.239 3.934 4.170 0.006 0.000 0.254 211 I C 2.385 178.241 176.117 -0.435 0.000 1.146 211 I CA 1.084 62.197 61.300 -0.312 0.000 1.412 211 I CB -0.446 37.273 38.000 -0.469 0.000 1.076 211 I HN 0.269 nan 8.210 nan 0.000 0.432 212 A N -0.905 121.676 122.820 -0.398 0.000 2.206 212 A HA -0.069 4.255 4.320 0.006 0.000 0.211 212 A C 1.748 179.290 177.584 -0.070 0.000 1.158 212 A CA 0.620 52.512 52.037 -0.242 0.000 0.761 212 A CB -0.576 18.359 19.000 -0.109 0.000 0.801 212 A HN 0.569 nan 8.150 nan 0.000 0.473 213 C N 0.021 119.287 119.300 -0.056 0.000 2.863 213 C HA 0.186 4.650 4.460 0.006 0.000 0.284 213 C C 1.869 176.845 174.990 -0.024 0.000 1.426 213 C CA -0.285 58.728 59.018 -0.008 0.000 1.782 213 C CB -1.205 26.552 27.740 0.028 0.000 2.554 213 C HN 0.790 nan 8.230 nan 0.000 0.566 214 K N 0.766 121.135 120.400 -0.051 0.000 2.442 214 K HA -0.109 4.215 4.320 0.006 0.000 0.198 214 K C 1.276 177.864 176.600 -0.020 0.000 1.044 214 K CA 1.281 57.542 56.287 -0.044 0.000 0.948 214 K CB -0.166 32.300 32.500 -0.057 0.000 0.762 214 K HN 0.325 nan 8.250 nan 0.000 0.472 215 N N 1.530 120.225 118.700 -0.007 0.000 2.142 215 N HA -0.039 4.705 4.740 0.006 0.000 0.186 215 N C 0.518 176.028 175.510 0.001 0.000 1.023 215 N CA 0.970 54.021 53.050 0.003 0.000 0.852 215 N CB -0.250 38.245 38.487 0.013 0.000 0.998 215 N HN 0.414 nan 8.380 nan 0.000 0.424 216 A N 0.833 123.654 122.820 0.002 0.000 2.582 216 A HA -0.113 4.210 4.320 0.006 0.000 0.248 216 A C 1.535 179.110 177.584 -0.014 0.000 1.127 216 A CA 0.441 52.478 52.037 -0.000 0.000 0.822 216 A CB -0.045 18.956 19.000 0.001 0.000 1.069 216 A HN 0.382 nan 8.150 nan 0.000 0.522 217 K N -0.228 120.163 120.400 -0.015 0.000 1.975 217 K HA -0.034 4.289 4.320 0.006 0.000 0.210 217 K C 0.174 176.740 176.600 -0.056 0.000 1.041 217 K CA 1.246 57.520 56.287 -0.023 0.000 0.942 217 K CB -0.136 32.358 32.500 -0.012 0.000 0.729 217 K HN 0.601 nan 8.250 nan 0.000 0.439 218 K N 0.767 121.111 120.400 -0.093 0.000 2.375 218 K HA 0.357 4.681 4.320 0.006 0.000 0.249 218 K C -1.036 175.402 176.600 -0.270 0.000 0.942 218 K CA -0.800 55.360 56.287 -0.211 0.000 0.806 218 K CB 1.933 34.257 32.500 -0.295 0.000 1.227 218 K HN 0.118 nan 8.250 nan 0.000 0.430 219 I N 2.606 122.969 120.570 -0.346 0.000 2.498 219 I HA 0.300 4.474 4.170 0.006 0.000 0.290 219 I C -0.876 175.005 176.117 -0.392 0.000 1.032 219 I CA -0.726 60.422 61.300 -0.254 0.000 1.073 219 I CB 1.230 39.164 38.000 -0.110 0.000 1.251 219 I HN 0.569 nan 8.210 nan 0.000 0.426 220 Y N 3.950 124.256 120.300 0.011 0.000 2.478 220 Y HA 0.592 5.144 4.550 0.003 0.000 0.329 220 Y C 0.567 176.460 175.900 -0.011 0.000 0.967 220 Y CA -0.845 57.255 58.100 -0.000 0.000 1.255 220 Y CB 1.744 40.200 38.460 -0.006 0.000 1.103 220 Y HN 0.663 nan 8.280 nan 0.000 0.497 221 A N 5.780 128.677 122.820 0.129 0.000 2.276 221 A HA 0.687 5.011 4.320 0.006 0.000 0.300 221 A C -0.522 177.099 177.584 0.062 0.000 1.235 221 A CA -0.358 51.724 52.037 0.074 0.000 0.867 221 A CB 0.004 19.038 19.000 0.057 0.000 1.137 221 A HN 0.786 nan 8.150 nan 0.000 0.527 222 I N 2.108 122.687 120.570 0.014 0.000 2.530 222 I HA 0.489 4.663 4.170 0.006 0.000 0.297 222 I C -0.760 175.357 176.117 -0.001 0.000 1.011 222 I CA -0.455 60.838 61.300 -0.011 0.000 1.107 222 I CB 2.130 40.085 38.000 -0.074 0.000 1.285 222 I HN 0.594 nan 8.210 nan 0.000 0.436 223 D N 4.609 125.022 120.400 0.022 0.000 2.812 223 D HA 0.178 4.822 4.640 0.006 0.000 0.210 223 D C -0.066 176.246 176.300 0.019 0.000 1.260 223 D CA -0.414 53.614 54.000 0.046 0.000 0.817 223 D CB 2.466 43.289 40.800 0.038 0.000 1.694 223 D HN 0.536 nan 8.370 nan 0.000 0.530 224 I N 2.424 123.021 120.570 0.045 0.000 2.928 224 I HA -0.044 4.129 4.170 0.006 0.000 0.266 224 I C 0.476 176.520 176.117 -0.121 0.000 1.234 224 I CA 0.360 61.680 61.300 0.035 0.000 1.483 224 I CB 0.129 38.223 38.000 0.157 0.000 1.097 224 I HN 0.145 nan 8.210 nan 0.000 0.455 225 N N 2.008 120.521 118.700 -0.313 0.000 2.401 225 N HA 0.100 4.844 4.740 0.006 0.000 0.255 225 N C -1.557 173.711 175.510 -0.403 0.000 1.110 225 N CA -2.349 50.274 53.050 -0.711 0.000 0.949 225 N CB 0.939 38.894 38.487 -0.886 0.000 1.110 225 N HN 0.074 nan 8.380 nan 0.000 0.490 226 P HA -0.189 nan 4.420 nan 0.000 0.216 226 P C 0.727 177.887 177.300 -0.234 0.000 1.150 226 P CA 1.461 64.392 63.100 -0.281 0.000 0.843 226 P CB 0.143 31.656 31.700 -0.313 0.000 0.787 227 H N 0.051 119.031 119.070 -0.150 0.000 2.387 227 H HA 0.033 4.608 4.556 0.032 0.000 0.299 227 H C 2.162 177.440 175.328 -0.083 0.000 1.090 227 H CA 1.486 57.475 56.048 -0.098 0.000 1.332 227 H CB -0.935 28.779 29.762 -0.079 0.000 1.386 227 H HN 0.151 nan 8.280 nan 0.000 0.516 228 A N 1.411 124.226 122.820 -0.007 0.000 1.898 228 A HA -0.087 4.236 4.320 0.006 0.000 0.216 228 A C 2.460 180.047 177.584 0.006 0.000 1.181 228 A CA 1.000 53.041 52.037 0.006 0.000 0.620 228 A CB -0.414 18.576 19.000 -0.016 0.000 0.819 228 A HN 0.181 nan 8.150 nan 0.000 0.442 229 I N 0.294 120.847 120.570 -0.027 0.000 2.286 229 I HA -0.220 3.954 4.170 0.006 0.000 0.248 229 I C 2.281 178.392 176.117 -0.010 0.000 1.115 229 I CA 1.495 62.785 61.300 -0.016 0.000 1.392 229 I CB -1.567 36.413 38.000 -0.033 0.000 1.065 229 I HN 0.486 nan 8.210 nan 0.000 0.418 230 E N 0.842 121.033 120.200 -0.015 0.000 2.058 230 E HA -0.211 4.142 4.350 0.006 0.000 0.194 230 E C 2.416 178.999 176.600 -0.028 0.000 0.997 230 E CA 1.161 57.547 56.400 -0.023 0.000 0.801 230 E CB -0.132 29.561 29.700 -0.012 0.000 0.746 230 E HN 0.433 nan 8.360 nan 0.000 0.450 231 L N 0.637 121.858 121.223 -0.003 0.000 2.027 231 L HA -0.085 4.259 4.340 0.006 0.000 0.206 231 L C 1.575 178.478 176.870 0.055 0.000 1.074 231 L CA -0.117 54.736 54.840 0.023 0.000 0.745 231 L CB -0.443 41.652 42.059 0.060 0.000 0.898 231 L HN 0.193 nan 8.230 nan 0.000 0.433 235 N N 1.588 120.394 118.700 0.177 0.000 2.354 235 N HA 0.080 4.824 4.740 0.006 0.000 0.179 235 N C 1.669 177.225 175.510 0.076 0.000 1.021 235 N CA 0.948 54.098 53.050 0.167 0.000 0.887 235 N CB 0.133 38.695 38.487 0.124 0.000 0.974 235 N HN 0.196 nan 8.380 nan 0.000 0.437 236 I N 1.072 121.668 120.570 0.043 0.000 2.252 236 I HA -0.211 3.963 4.170 0.006 0.000 0.245 236 I C 2.265 178.381 176.117 -0.001 0.000 1.102 236 I CA 1.071 62.374 61.300 0.005 0.000 1.385 236 I CB -0.054 37.941 38.000 -0.008 0.000 1.064 236 I HN 0.041 nan 8.210 nan 0.000 0.414 237 K N 0.392 120.799 120.400 0.012 0.000 2.057 237 K HA -0.190 4.133 4.320 0.006 0.000 0.206 237 K C 2.122 178.743 176.600 0.034 0.000 1.050 237 K CA 1.251 57.541 56.287 0.005 0.000 0.935 237 K CB -0.265 32.242 32.500 0.011 0.000 0.715 237 K HN 0.111 nan 8.250 nan 0.000 0.439 238 L N 1.743 123.017 121.223 0.085 0.000 2.127 238 L HA -0.146 4.198 4.340 0.006 0.000 0.211 238 L C 0.976 177.875 176.870 0.048 0.000 1.089 238 L CA 1.763 56.664 54.840 0.101 0.000 0.757 238 L CB -0.230 41.928 42.059 0.164 0.000 0.899 238 L HN 0.155 nan 8.230 nan 0.000 0.434 239 N N 0.107 118.826 118.700 0.032 0.000 2.251 239 N HA 0.008 4.752 4.740 0.006 0.000 0.217 239 N C -0.221 175.287 175.510 -0.003 0.000 1.124 239 N CA -0.041 53.017 53.050 0.014 0.000 0.843 239 N CB 0.388 38.876 38.487 0.002 0.000 1.024 239 N HN 0.065 nan 8.380 nan 0.000 0.501 240 K N 0.306 120.701 120.400 -0.008 0.000 3.071 240 K HA -0.148 4.175 4.320 0.006 0.000 0.262 240 K C 0.208 176.783 176.600 -0.041 0.000 0.977 240 K CA 0.388 56.659 56.287 -0.027 0.000 0.721 240 K CB -1.964 30.527 32.500 -0.014 0.000 1.293 240 K HN 0.350 nan 8.250 nan 0.000 0.475 241 L N -0.373 120.821 121.223 -0.048 0.000 2.965 241 L HA 0.122 4.466 4.340 0.006 0.000 0.254 241 L C 1.128 177.953 176.870 -0.076 0.000 1.220 241 L CA -0.342 54.468 54.840 -0.050 0.000 1.023 241 L CB 0.283 42.315 42.059 -0.044 0.000 1.355 241 L HN 0.151 nan 8.230 nan 0.000 0.545 242 E N -0.256 119.858 120.200 -0.144 0.000 2.284 242 E HA -0.237 4.116 4.350 0.006 0.000 0.200 242 E C 0.810 177.283 176.600 -0.213 0.000 1.008 242 E CA 1.485 57.748 56.400 -0.228 0.000 0.829 242 E CB -0.147 29.328 29.700 -0.375 0.000 0.744 242 E HN 0.600 nan 8.360 nan 0.000 0.491 243 H N -1.774 117.285 119.070 -0.019 0.000 2.528 243 H HA 0.284 4.843 4.556 0.004 0.000 0.282 243 H C 1.279 176.579 175.328 -0.046 0.000 1.097 243 H CA -0.116 55.917 56.048 -0.025 0.000 1.121 243 H CB 0.618 30.370 29.762 -0.016 0.000 1.590 243 H HN -0.083 nan 8.280 nan 0.000 0.553 244 K N 0.527 120.948 120.400 0.034 0.000 2.462 244 K HA 0.236 4.559 4.320 0.006 0.000 0.201 244 K C -0.216 176.329 176.600 -0.091 0.000 1.268 244 K CA 0.153 56.422 56.287 -0.030 0.000 0.933 244 K CB 1.016 33.498 32.500 -0.029 0.000 1.162 244 K HN 0.074 nan 8.250 nan 0.000 0.527 245 I N 2.793 123.324 120.570 -0.065 0.000 2.336 245 I HA 0.295 4.469 4.170 0.006 0.000 0.292 245 I C -0.530 175.559 176.117 -0.046 0.000 0.991 245 I CA -0.734 60.521 61.300 -0.075 0.000 1.227 245 I CB 1.731 39.706 38.000 -0.042 0.000 1.366 245 I HN 0.022 nan 8.210 nan 0.000 0.466 246 I N 8.493 129.032 120.570 -0.051 0.000 2.359 246 I HA 0.310 4.484 4.170 0.006 0.000 0.284 246 I C -2.214 173.968 176.117 0.108 0.000 1.018 246 I CA -1.979 59.357 61.300 0.060 0.000 1.173 246 I CB 1.330 39.431 38.000 0.168 0.000 1.326 246 I HN 0.262 nan 8.210 nan 0.000 0.462 247 P HA 0.320 nan 4.420 nan 0.000 0.275 247 P C -0.634 176.705 177.300 0.065 0.000 1.228 247 P CA -0.056 63.080 63.100 0.058 0.000 0.786 247 P CB 1.567 33.288 31.700 0.034 0.000 0.927 248 I N 3.076 123.677 120.570 0.051 0.000 2.576 248 I HA 0.086 4.260 4.170 0.006 0.000 0.279 248 I C -0.121 176.008 176.117 0.019 0.000 1.114 248 I CA -1.026 60.296 61.300 0.038 0.000 1.076 248 I CB 1.768 39.792 38.000 0.039 0.000 1.212 248 I HN 0.139 nan 8.210 nan 0.000 0.472 249 L N 6.649 127.877 121.223 0.010 0.000 2.600 249 L HA 0.472 4.816 4.340 0.006 0.000 0.278 249 L C 0.120 176.996 176.870 0.010 0.000 1.139 249 L CA 1.004 55.843 54.840 -0.002 0.000 0.933 249 L CB -0.283 41.768 42.059 -0.014 0.000 1.266 249 L HN 0.687 nan 8.230 nan 0.000 0.471 250 S N 3.378 119.091 115.700 0.021 0.000 2.611 250 S HA 0.254 4.727 4.470 0.006 0.000 0.270 250 S C -1.530 173.111 174.600 0.068 0.000 1.131 250 S CA -0.928 57.295 58.200 0.039 0.000 0.826 250 S CB 0.764 63.980 63.200 0.026 0.000 1.095 250 S HN 0.713 nan 8.310 nan 0.000 0.461 251 D N 2.405 122.860 120.400 0.092 0.000 2.343 251 D HA 0.142 4.786 4.640 0.006 0.000 0.255 251 D C 1.527 177.905 176.300 0.129 0.000 1.187 251 D CA 0.096 54.184 54.000 0.146 0.000 0.875 251 D CB 1.529 42.421 40.800 0.154 0.000 1.136 251 D HN 0.426 nan 8.370 nan 0.000 0.469 252 V N 6.591 126.590 119.914 0.142 0.000 2.317 252 V HA -0.299 3.824 4.120 0.006 0.000 0.251 252 V C 2.343 178.512 176.094 0.124 0.000 1.065 252 V CA 1.740 64.082 62.300 0.070 0.000 1.049 252 V CB -0.310 31.482 31.823 -0.051 0.000 0.651 252 V HN 0.581 nan 8.190 nan 0.000 0.450 253 R N 1.054 121.695 120.500 0.234 0.000 2.159 253 R HA -0.193 4.150 4.340 0.006 0.000 0.252 253 R C 1.380 177.735 176.300 0.091 0.000 1.144 253 R CA 2.101 58.311 56.100 0.183 0.000 0.961 253 R CB -0.905 29.497 30.300 0.170 0.000 0.877 253 R HN 0.929 nan 8.270 nan 0.000 0.444 254 E N 0.620 120.864 120.200 0.073 0.000 2.597 254 E HA 0.339 4.693 4.350 0.006 0.000 0.235 254 E C -0.974 175.635 176.600 0.016 0.000 1.155 254 E CA -0.337 56.086 56.400 0.038 0.000 1.199 254 E CB 0.604 30.326 29.700 0.036 0.000 1.409 254 E HN -0.176 nan 8.360 nan 0.000 0.453 255 V N 1.449 121.363 119.914 0.000 0.000 2.668 255 V HA 0.179 4.302 4.120 0.006 0.000 0.304 255 V C -1.091 174.969 176.094 -0.058 0.000 1.071 255 V CA -1.007 61.271 62.300 -0.036 0.000 0.894 255 V CB 2.052 33.844 31.823 -0.052 0.000 1.008 255 V HN 0.437 nan 8.190 nan 0.000 0.425 256 D N 4.161 124.515 120.400 -0.077 0.000 2.412 256 D HA 0.608 5.251 4.640 0.006 0.000 0.224 256 D C -0.569 175.643 176.300 -0.147 0.000 1.093 256 D CA -0.103 53.847 54.000 -0.084 0.000 0.850 256 D CB 1.385 42.150 40.800 -0.059 0.000 1.046 256 D HN 0.617 nan 8.370 nan 0.000 0.507 257 V N 0.654 120.475 119.914 -0.155 0.000 3.120 257 V HA 0.699 4.823 4.120 0.006 0.000 0.303 257 V C -1.305 174.729 176.094 -0.100 0.000 1.238 257 V CA -1.045 61.120 62.300 -0.225 0.000 1.008 257 V CB 2.227 33.783 31.823 -0.445 0.000 1.064 257 V HN 0.280 nan 8.190 nan 0.000 0.434 258 K N 1.444 121.815 120.400 -0.048 0.000 2.350 258 K HA 0.972 5.296 4.320 0.006 0.000 0.241 258 K C -0.119 176.521 176.600 0.068 0.000 0.994 258 K CA -0.165 56.129 56.287 0.012 0.000 0.839 258 K CB 2.230 34.740 32.500 0.017 0.000 1.244 258 K HN 1.625 nan 8.250 nan 0.000 0.443 259 G N 0.286 109.130 108.800 0.073 0.000 2.579 259 G HA2 0.124 4.088 3.960 0.006 0.000 0.292 259 G HA3 0.124 4.088 3.960 0.006 0.000 0.292 259 G C -0.192 174.753 174.900 0.076 0.000 1.484 259 G CA -0.666 44.494 45.100 0.099 0.000 0.813 259 G HN 0.508 nan 8.290 nan 0.000 0.515 260 N N -0.630 118.115 118.700 0.075 0.000 2.392 260 N HA 0.078 4.821 4.740 0.006 0.000 0.177 260 N C 0.611 176.161 175.510 0.066 0.000 1.066 260 N CA 0.135 53.221 53.050 0.060 0.000 0.895 260 N CB 0.671 39.189 38.487 0.052 0.000 0.988 260 N HN 0.356 nan 8.380 nan 0.000 0.457 261 R N 0.657 121.211 120.500 0.091 0.000 2.451 261 R HA 0.509 4.852 4.340 0.006 0.000 0.307 261 R C -1.880 174.505 176.300 0.140 0.000 0.965 261 R CA -0.551 55.626 56.100 0.128 0.000 0.865 261 R CB 1.325 31.716 30.300 0.150 0.000 1.174 261 R HN -0.117 nan 8.270 nan 0.000 0.455 262 V N 6.572 126.574 119.914 0.147 0.000 2.483 262 V HA 0.503 4.627 4.120 0.006 0.000 0.297 262 V C -0.238 175.958 176.094 0.169 0.000 1.027 262 V CA -0.683 61.694 62.300 0.128 0.000 0.855 262 V CB 1.844 33.728 31.823 0.101 0.000 0.995 262 V HN 0.663 nan 8.190 nan 0.000 0.424 263 I N 5.805 126.439 120.570 0.107 0.000 2.354 263 I HA 0.479 4.652 4.170 0.006 0.000 0.292 263 I C -0.132 176.001 176.117 0.027 0.000 0.989 263 I CA -0.359 60.987 61.300 0.076 0.000 1.188 263 I CB 1.605 39.569 38.000 -0.060 0.000 1.342 263 I HN 0.490 nan 8.210 nan 0.000 0.457 264 M N 5.517 125.211 119.600 0.156 0.000 2.561 264 M HA 0.259 4.743 4.480 0.006 0.000 0.266 264 M C -0.390 176.083 176.300 0.289 0.000 1.080 264 M CA -0.337 55.128 55.300 0.275 0.000 0.993 264 M CB 0.272 33.075 32.600 0.338 0.000 1.303 264 M HN 0.404 nan 8.290 nan 0.000 0.462 265 N N 3.277 122.072 118.700 0.158 0.000 2.767 265 N HA 0.400 5.144 4.740 0.006 0.000 0.238 265 N C -1.220 174.180 175.510 -0.183 0.000 1.083 265 N CA -0.217 52.745 53.050 -0.147 0.000 0.964 265 N CB 0.498 38.678 38.487 -0.512 0.000 1.252 265 N HN 0.657 nan 8.380 nan 0.000 0.512 266 L N 4.835 125.900 121.223 -0.264 0.000 2.567 266 L HA 0.383 4.727 4.340 0.006 0.000 0.294 266 L C -1.861 174.815 176.870 -0.325 0.000 1.365 266 L CA -0.736 53.816 54.840 -0.479 0.000 0.669 266 L CB 0.961 42.406 42.059 -1.024 0.000 0.989 266 L HN 0.267 nan 8.230 nan 0.000 0.519 267 P HA -0.270 nan 4.420 nan 0.000 0.219 267 P C 1.001 178.206 177.300 -0.157 0.000 1.149 267 P CA 1.317 64.312 63.100 -0.176 0.000 0.835 267 P CB 0.333 31.952 31.700 -0.134 0.000 0.778 268 K N -0.917 119.376 120.400 -0.177 0.000 2.044 268 K HA 0.081 4.404 4.320 0.006 0.000 0.204 268 K C 1.549 178.236 176.600 0.145 0.000 1.049 268 K CA 0.946 57.172 56.287 -0.100 0.000 0.945 268 K CB -0.253 32.098 32.500 -0.249 0.000 0.724 268 K HN 0.315 nan 8.250 nan 0.000 0.440 269 F N -0.265 119.516 119.950 -0.282 0.000 2.850 269 F HA 0.225 4.753 4.527 0.002 0.000 0.329 269 F C 1.284 176.951 175.800 -0.222 0.000 1.182 269 F CA -0.597 57.191 58.000 -0.354 0.000 1.270 269 F CB 0.752 39.678 39.000 -0.122 0.000 0.979 269 F HN -0.076 nan 8.300 nan 0.000 0.506 270 A N 0.142 122.931 122.820 -0.053 0.000 1.968 270 A HA -0.183 4.141 4.320 0.006 0.000 0.217 270 A C 2.132 179.955 177.584 0.398 0.000 1.169 270 A CA 1.515 53.618 52.037 0.111 0.000 0.638 270 A CB -0.951 17.957 19.000 -0.154 0.000 0.812 270 A HN 0.670 nan 8.150 nan 0.000 0.446 271 H N -0.381 118.940 119.070 0.419 0.000 2.352 271 H HA -0.059 4.501 4.556 0.008 0.000 0.299 271 H C 1.092 176.556 175.328 0.227 0.000 1.097 271 H CA 1.396 57.675 56.048 0.385 0.000 1.311 271 H CB -0.400 29.512 29.762 0.250 0.000 1.377 271 H HN 0.391 nan 8.280 nan 0.000 0.504 272 K N 0.114 120.689 120.400 0.293 0.000 2.633 272 K HA -0.041 4.283 4.320 0.006 0.000 0.193 272 K C -0.043 176.424 176.600 -0.221 0.000 1.033 272 K CA 0.645 56.961 56.287 0.048 0.000 0.980 272 K CB 0.054 32.401 32.500 -0.255 0.000 0.800 272 K HN 0.369 nan 8.250 nan 0.000 0.493 273 F N -1.331 118.729 119.950 0.184 0.000 2.915 273 F HA 0.220 4.747 4.527 -0.000 0.000 0.347 273 F C 1.310 177.220 175.800 0.182 0.000 1.104 273 F CA -0.482 57.638 58.000 0.200 0.000 1.126 273 F CB 0.145 39.337 39.000 0.319 0.000 1.145 273 F HN -0.133 nan 8.300 nan 0.000 0.541 274 I N 0.207 120.964 120.570 0.312 0.000 2.185 274 I HA -0.323 3.850 4.170 0.006 0.000 0.246 274 I C 1.880 177.997 176.117 -0.000 0.000 1.088 274 I CA 1.421 62.795 61.300 0.123 0.000 1.347 274 I CB -0.312 37.604 38.000 -0.139 0.000 1.041 274 I HN 0.108 nan 8.210 nan 0.000 0.415 275 D N 1.205 121.600 120.400 -0.008 0.000 2.095 275 D HA -0.218 4.425 4.640 0.006 0.000 0.192 275 D C 2.064 178.379 176.300 0.024 0.000 0.990 275 D CA 1.422 55.401 54.000 -0.034 0.000 0.836 275 D CB -0.337 40.436 40.800 -0.046 0.000 0.979 275 D HN 0.087 nan 8.370 nan 0.000 0.447 276 K N 0.984 121.433 120.400 0.082 0.000 2.228 276 K HA -0.147 4.176 4.320 0.006 0.000 0.205 276 K C 1.641 178.299 176.600 0.098 0.000 1.045 276 K CA 1.489 57.837 56.287 0.102 0.000 0.931 276 K CB -0.458 32.154 32.500 0.187 0.000 0.727 276 K HN 0.102 nan 8.250 nan 0.000 0.458 277 A N 0.578 123.478 122.820 0.133 0.000 1.832 277 A HA -0.073 4.250 4.320 0.006 0.000 0.214 277 A C 2.157 179.789 177.584 0.079 0.000 1.200 277 A CA 1.559 53.672 52.037 0.126 0.000 0.610 277 A CB -0.892 18.236 19.000 0.214 0.000 0.842 277 A HN 0.299 nan 8.150 nan 0.000 0.444 278 L N 0.142 121.392 121.223 0.045 0.000 2.151 278 L HA -0.306 4.037 4.340 0.006 0.000 0.215 278 L C 2.466 179.340 176.870 0.007 0.000 1.084 278 L CA 1.791 56.634 54.840 0.005 0.000 0.764 278 L CB -0.691 41.323 42.059 -0.075 0.000 0.891 278 L HN 0.590 nan 8.230 nan 0.000 0.435 279 D N 0.755 121.160 120.400 0.009 0.000 2.077 279 D HA -0.192 4.452 4.640 0.006 0.000 0.193 279 D C 2.135 178.442 176.300 0.012 0.000 0.989 279 D CA 1.715 55.718 54.000 0.005 0.000 0.831 279 D CB -0.149 40.656 40.800 0.007 0.000 0.979 279 D HN 0.335 nan 8.370 nan 0.000 0.449 280 I N 0.568 121.150 120.570 0.020 0.000 2.264 280 I HA -0.167 4.006 4.170 0.006 0.000 0.248 280 I C 1.526 177.661 176.117 0.031 0.000 1.111 280 I CA 0.279 61.589 61.300 0.017 0.000 1.382 280 I CB -0.297 37.712 38.000 0.016 0.000 1.060 280 I HN -0.070 nan 8.210 nan 0.000 0.418 281 V N 2.915 122.855 119.914 0.043 0.000 2.637 281 V HA -0.024 4.100 4.120 0.006 0.000 0.296 281 V C 0.618 176.733 176.094 0.036 0.000 1.046 281 V CA -0.253 62.078 62.300 0.050 0.000 1.066 281 V CB 0.682 32.546 31.823 0.069 0.000 0.968 281 V HN 0.410 nan 8.190 nan 0.000 0.483 282 E N 5.059 125.281 120.200 0.037 0.000 2.342 282 E HA 0.218 4.572 4.350 0.006 0.000 0.257 282 E C 0.663 177.277 176.600 0.024 0.000 1.150 282 E CA -0.533 55.883 56.400 0.028 0.000 0.926 282 E CB 0.588 30.306 29.700 0.031 0.000 1.074 282 E HN 0.646 nan 8.360 nan 0.000 0.449 283 E N 1.479 121.689 120.200 0.017 0.000 2.095 283 E HA -0.242 4.112 4.350 0.006 0.000 0.212 283 E C 1.745 178.355 176.600 0.017 0.000 1.044 283 E CA 2.178 58.586 56.400 0.013 0.000 0.857 283 E CB -0.574 29.131 29.700 0.010 0.000 0.764 283 E HN 0.840 nan 8.360 nan 0.000 0.462 284 G N 0.562 109.373 108.800 0.019 0.000 2.838 284 G HA2 0.131 4.094 3.960 0.006 0.000 0.210 284 G HA3 0.131 4.094 3.960 0.006 0.000 0.210 284 G C 0.843 175.756 174.900 0.023 0.000 1.153 284 G CA 0.391 45.503 45.100 0.019 0.000 0.778 284 G HN 0.341 nan 8.290 nan 0.000 0.539 285 G N -0.483 108.334 108.800 0.028 0.000 2.902 285 G HA2 0.287 4.251 3.960 0.006 0.000 0.240 285 G HA3 0.287 4.251 3.960 0.006 0.000 0.240 285 G C -0.563 174.352 174.900 0.024 0.000 1.244 285 G CA 0.356 45.475 45.100 0.031 0.000 0.862 285 G HN 0.675 nan 8.290 nan 0.000 0.603 286 V N 1.479 121.396 119.914 0.005 0.000 2.577 286 V HA 0.579 4.703 4.120 0.006 0.000 0.303 286 V C -0.439 175.597 176.094 -0.096 0.000 1.042 286 V CA -0.967 61.300 62.300 -0.055 0.000 0.872 286 V CB 1.508 33.255 31.823 -0.126 0.000 0.998 286 V HN 0.574 nan 8.190 nan 0.000 0.423 287 I N 6.901 127.444 120.570 -0.044 0.000 2.330 287 I HA 0.449 4.623 4.170 0.006 0.000 0.289 287 I C -0.387 175.682 176.117 -0.081 0.000 1.001 287 I CA -0.645 60.673 61.300 0.030 0.000 1.193 287 I CB 1.087 39.237 38.000 0.249 0.000 1.345 287 I HN 0.559 nan 8.210 nan 0.000 0.461 288 H N 6.530 125.625 119.070 0.042 0.000 3.004 288 H HA 0.122 4.681 4.556 0.005 0.000 0.267 288 H C -1.054 174.232 175.328 -0.071 0.000 1.165 288 H CA -0.029 55.967 56.048 -0.087 0.000 1.450 288 H CB 0.421 30.150 29.762 -0.055 0.000 1.488 288 H HN 0.478 nan 8.280 nan 0.000 0.478 289 Y N 4.326 124.498 120.300 -0.214 0.000 2.377 289 Y HA 0.307 4.860 4.550 0.006 0.000 0.339 289 Y C -1.505 174.226 175.900 -0.281 0.000 1.011 289 Y CA -1.039 57.003 58.100 -0.097 0.000 1.093 289 Y CB 0.775 39.275 38.460 0.067 0.000 1.201 289 Y HN 0.347 nan 8.280 nan 0.000 0.455 290 Y N 3.616 123.676 120.300 -0.400 0.000 2.429 290 Y HA 0.661 5.214 4.550 0.005 0.000 0.342 290 Y C 0.423 175.978 175.900 -0.575 0.000 1.004 290 Y CA -0.496 57.403 58.100 -0.335 0.000 1.075 290 Y CB 2.464 40.809 38.460 -0.192 0.000 1.214 290 Y HN 0.779 nan 8.280 nan 0.000 0.455 291 T N 2.564 117.062 114.554 -0.094 0.000 2.677 291 T HA 0.538 4.892 4.350 0.006 0.000 0.305 291 T C -2.085 172.623 174.700 0.014 0.000 1.569 291 T CA -0.597 61.460 62.100 -0.072 0.000 0.984 291 T CB 1.000 69.900 68.868 0.053 0.000 1.629 291 T HN 0.627 nan 8.240 nan 0.000 0.494 292 I N 0.242 120.806 120.570 -0.010 0.000 2.740 292 I HA 0.868 5.041 4.170 0.006 0.000 0.303 292 I C -0.362 175.752 176.117 -0.006 0.000 1.044 292 I CA -0.221 61.036 61.300 -0.071 0.000 1.064 292 I CB 1.799 39.619 38.000 -0.301 0.000 1.249 292 I HN 0.974 nan 8.210 nan 0.000 0.433 293 G N 4.557 113.352 108.800 -0.007 0.000 2.338 293 G HA2 0.143 4.106 3.960 0.006 0.000 0.295 293 G HA3 0.143 4.106 3.960 0.006 0.000 0.295 293 G C -0.817 174.112 174.900 0.048 0.000 1.461 293 G CA -0.695 44.420 45.100 0.026 0.000 0.817 293 G HN 0.648 nan 8.290 nan 0.000 0.556 294 K N -0.393 120.040 120.400 0.056 0.000 2.486 294 K HA 0.222 4.545 4.320 0.006 0.000 0.194 294 K C -0.018 176.639 176.600 0.095 0.000 1.033 294 K CA 1.323 57.666 56.287 0.095 0.000 1.004 294 K CB 0.004 32.543 32.500 0.064 0.000 0.798 294 K HN 0.708 nan 8.250 nan 0.000 0.495 295 D N -3.555 116.853 120.400 0.013 0.000 2.808 295 D HA -0.006 4.638 4.640 0.006 0.000 0.294 295 D C -0.191 176.066 176.300 -0.071 0.000 1.278 295 D CA -0.778 53.171 54.000 -0.085 0.000 0.756 295 D CB -0.367 40.442 40.800 0.015 0.000 1.271 295 D HN -0.260 nan 8.370 nan 0.000 0.425 296 F N 0.411 120.400 119.950 0.065 0.000 2.641 296 F HA 0.033 4.563 4.527 0.005 0.000 0.298 296 F C 1.803 177.651 175.800 0.081 0.000 1.146 296 F CA 0.363 58.405 58.000 0.070 0.000 1.464 296 F CB -0.532 38.491 39.000 0.038 0.000 1.101 296 F HN 0.334 nan 8.300 nan 0.000 0.585 297 D N 1.085 121.620 120.400 0.225 0.000 2.248 297 D HA -0.202 4.441 4.640 0.006 0.000 0.245 297 D C 2.093 178.487 176.300 0.156 0.000 1.217 297 D CA 1.366 55.462 54.000 0.160 0.000 1.039 297 D CB -0.052 40.813 40.800 0.109 0.000 1.615 297 D HN -0.010 nan 8.370 nan 0.000 0.568 298 K N 0.820 121.298 120.400 0.130 0.000 2.207 298 K HA -0.190 4.133 4.320 0.006 0.000 0.208 298 K C 1.921 178.623 176.600 0.169 0.000 1.046 298 K CA 1.204 57.564 56.287 0.123 0.000 0.929 298 K CB -0.907 31.656 32.500 0.105 0.000 0.720 298 K HN 0.270 nan 8.250 nan 0.000 0.463 299 A N 1.199 124.157 122.820 0.231 0.000 1.883 299 A HA -0.127 4.197 4.320 0.006 0.000 0.217 299 A C 2.325 180.044 177.584 0.226 0.000 1.186 299 A CA 1.580 53.793 52.037 0.294 0.000 0.624 299 A CB -0.453 18.786 19.000 0.398 0.000 0.822 299 A HN 0.263 nan 8.150 nan 0.000 0.444 300 I N -1.182 119.513 120.570 0.208 0.000 2.585 300 I HA -0.105 4.068 4.170 0.006 0.000 0.254 300 I C 2.415 178.590 176.117 0.096 0.000 1.129 300 I CA 1.142 62.537 61.300 0.159 0.000 1.455 300 I CB -0.202 37.887 38.000 0.149 0.000 1.111 300 I HN 0.377 nan 8.210 nan 0.000 0.433 301 K N 1.647 122.103 120.400 0.093 0.000 2.063 301 K HA -0.206 4.118 4.320 0.006 0.000 0.208 301 K C 2.022 178.642 176.600 0.034 0.000 1.048 301 K CA 1.599 57.918 56.287 0.054 0.000 0.928 301 K CB -0.083 32.449 32.500 0.053 0.000 0.713 301 K HN 0.194 nan 8.250 nan 0.000 0.442 302 L N 0.410 121.667 121.223 0.058 0.000 2.599 302 L HA 0.099 4.442 4.340 0.006 0.000 0.230 302 L C 1.085 177.937 176.870 -0.030 0.000 1.141 302 L CA 0.486 55.336 54.840 0.018 0.000 0.877 302 L CB 0.051 42.138 42.059 0.047 0.000 1.009 302 L HN 0.139 nan 8.230 nan 0.000 0.447 303 F N -0.967 118.857 119.950 -0.209 0.000 2.653 303 F HA 0.124 4.654 4.527 0.004 0.000 0.288 303 F C 2.107 177.725 175.800 -0.303 0.000 1.121 303 F CA 0.305 58.089 58.000 -0.361 0.000 1.384 303 F CB 0.369 38.944 39.000 -0.708 0.000 1.115 303 F HN 0.043 nan 8.300 nan 0.000 0.599 304 E N 0.866 121.033 120.200 -0.055 0.000 2.012 304 E HA -0.236 4.117 4.350 0.006 0.000 0.197 304 E C 1.263 177.808 176.600 -0.093 0.000 1.007 304 E CA 1.535 57.894 56.400 -0.068 0.000 0.816 304 E CB -0.294 29.386 29.700 -0.034 0.000 0.762 304 E HN 0.310 nan 8.360 nan 0.000 0.451 305 K N 0.714 121.062 120.400 -0.087 0.000 3.120 305 K HA 0.006 4.330 4.320 0.006 0.000 0.275 305 K C 0.563 177.080 176.600 -0.139 0.000 0.914 305 K CA 0.522 56.753 56.287 -0.093 0.000 1.125 305 K CB 0.275 32.731 32.500 -0.074 0.000 1.053 305 K HN -0.075 nan 8.250 nan 0.000 0.450 306 K N -0.332 119.958 120.400 -0.182 0.000 2.603 306 K HA 0.117 4.441 4.320 0.006 0.000 0.205 306 K C 0.633 177.111 176.600 -0.203 0.000 1.500 306 K CA 0.753 56.891 56.287 -0.247 0.000 1.059 306 K CB 0.793 33.016 32.500 -0.461 0.000 1.416 306 K HN 0.580 nan 8.250 nan 0.000 0.562 307 C N -1.543 117.657 119.300 -0.166 0.000 3.293 307 C HA 0.365 4.828 4.460 0.006 0.000 0.352 307 C C -0.934 174.011 174.990 -0.075 0.000 1.607 307 C CA -0.853 58.098 59.018 -0.112 0.000 1.129 307 C CB 0.515 28.186 27.740 -0.115 0.000 1.854 307 C HN 0.203 nan 8.230 nan 0.000 0.414 308 D N 1.743 122.114 120.400 -0.049 0.000 2.896 308 D HA 0.317 4.961 4.640 0.006 0.000 0.240 308 D C 0.785 177.076 176.300 -0.015 0.000 1.193 308 D CA 0.148 54.130 54.000 -0.029 0.000 0.983 308 D CB -0.274 40.515 40.800 -0.019 0.000 1.074 308 D HN 0.812 nan 8.370 nan 0.000 0.496 309 C N 0.787 120.070 119.300 -0.029 0.000 2.500 309 C HA 0.807 5.270 4.460 0.006 0.000 0.367 309 C C 0.341 175.345 174.990 0.024 0.000 1.283 309 C CA -0.879 58.130 59.018 -0.015 0.000 2.456 309 C CB 0.960 28.619 27.740 -0.134 0.000 2.457 309 C HN 0.457 nan 8.230 nan 0.000 0.632 310 E N -0.000 120.263 120.200 0.105 0.000 2.378 310 E HA 0.354 4.708 4.350 0.006 0.000 0.282 310 E C -1.127 175.587 176.600 0.189 0.000 0.910 310 E CA -0.518 55.947 56.400 0.107 0.000 0.816 310 E CB 0.894 30.626 29.700 0.053 0.000 1.359 310 E HN 0.597 nan 8.360 nan 0.000 0.397 311 V N 6.531 126.558 119.914 0.188 0.000 2.427 311 V HA -0.074 4.049 4.120 0.006 0.000 0.240 311 V C 1.470 177.503 176.094 -0.100 0.000 1.128 311 V CA 0.320 62.651 62.300 0.051 0.000 1.262 311 V CB -0.866 30.955 31.823 -0.003 0.000 1.277 311 V HN 0.772 nan 8.190 nan 0.000 0.482 312 L N 3.182 124.328 121.223 -0.128 0.000 2.042 312 L HA -0.089 4.254 4.340 0.006 0.000 0.210 312 L C 1.213 177.989 176.870 -0.157 0.000 1.076 312 L CA 1.693 56.459 54.840 -0.124 0.000 0.749 312 L CB -0.246 41.741 42.059 -0.121 0.000 0.893 312 L HN 0.948 nan 8.230 nan 0.000 0.432 313 E N -1.479 118.574 120.200 -0.246 0.000 2.481 313 E HA 0.332 4.686 4.350 0.006 0.000 0.301 313 E C -1.084 175.323 176.600 -0.322 0.000 0.948 313 E CA -0.829 55.437 56.400 -0.224 0.000 0.804 313 E CB 0.850 30.468 29.700 -0.135 0.000 1.265 313 E HN 0.155 nan 8.360 nan 0.000 0.406 314 K N 2.909 123.090 120.400 -0.364 0.000 2.345 314 K HA 0.747 5.070 4.320 0.006 0.000 0.255 314 K C -0.630 175.794 176.600 -0.294 0.000 0.934 314 K CA -0.928 55.036 56.287 -0.537 0.000 0.801 314 K CB 2.111 33.956 32.500 -1.092 0.000 1.137 314 K HN 0.735 nan 8.250 nan 0.000 0.424 315 R N 1.825 122.361 120.500 0.060 0.000 2.781 315 R HA 0.530 4.874 4.340 0.006 0.000 0.269 315 R C -1.106 175.439 176.300 0.409 0.000 1.025 315 R CA -1.061 55.206 56.100 0.278 0.000 0.914 315 R CB 1.026 31.392 30.300 0.110 0.000 1.236 315 R HN 0.509 nan 8.270 nan 0.000 0.465 316 I N 2.266 122.956 120.570 0.201 0.000 2.321 316 I HA 0.261 4.435 4.170 0.006 0.000 0.291 316 I C 0.229 176.401 176.117 0.093 0.000 0.998 316 I CA -1.115 60.216 61.300 0.052 0.000 1.227 316 I CB 1.828 39.738 38.000 -0.151 0.000 1.368 316 I HN 0.356 nan 8.210 nan 0.000 0.466 320 Y N 2.158 122.384 120.300 -0.123 0.000 2.479 320 Y HA 0.702 5.255 4.550 0.005 0.000 0.283 320 Y C 0.405 176.252 175.900 -0.089 0.000 1.109 320 Y CA 0.984 59.039 58.100 -0.075 0.000 1.239 320 Y CB 0.245 38.665 38.460 -0.067 0.000 1.108 320 Y HN 1.280 nan 8.280 nan 0.000 0.548 321 A N -0.565 122.226 122.820 -0.048 0.000 2.566 321 A HA 0.489 4.812 4.320 0.006 0.000 0.290 321 A C -2.837 174.673 177.584 -0.123 0.000 1.071 321 A CA -1.356 50.615 52.037 -0.110 0.000 0.658 321 A CB 0.024 18.983 19.000 -0.067 0.000 1.285 321 A HN -0.082 nan 8.150 nan 0.000 0.427 322 P HA 0.133 nan 4.420 nan 0.000 0.247 322 P C 0.587 177.812 177.300 -0.125 0.000 1.147 322 P CA 1.345 64.388 63.100 -0.095 0.000 0.964 322 P CB 0.119 31.788 31.700 -0.051 0.000 0.944 323 R N 1.742 122.097 120.500 -0.242 0.000 1.220 323 R HA -0.157 4.187 4.340 0.006 0.000 0.039 323 R C -0.296 175.675 176.300 -0.548 0.000 0.954 323 R CA 0.405 56.341 56.100 -0.273 0.000 1.980 323 R CB -1.305 28.943 30.300 -0.087 0.000 0.229 323 R HN 0.336 nan 8.270 nan 0.000 0.727 324 E N 0.897 120.915 120.200 -0.303 0.000 2.452 324 E HA 0.208 4.561 4.350 0.006 0.000 0.261 324 E C -0.985 175.379 176.600 -0.394 0.000 0.987 324 E CA 0.997 57.270 56.400 -0.211 0.000 0.926 324 E CB 0.115 29.829 29.700 0.023 0.000 0.934 324 E HN 0.219 nan 8.360 nan 0.000 0.452 325 Y N 0.818 121.116 120.300 -0.002 0.000 2.605 325 Y HA 0.496 5.049 4.550 0.005 0.000 0.343 325 Y C -0.008 175.866 175.900 -0.044 0.000 1.036 325 Y CA -0.928 57.168 58.100 -0.008 0.000 1.065 325 Y CB 1.243 39.658 38.460 -0.074 0.000 1.288 325 Y HN 0.331 nan 8.280 nan 0.000 0.481 326 I N 3.478 124.165 120.570 0.195 0.000 2.321 326 I HA 0.366 4.539 4.170 0.006 0.000 0.291 326 I C -1.019 175.180 176.117 0.136 0.000 0.998 326 I CA -0.399 60.970 61.300 0.115 0.000 1.227 326 I CB 0.791 38.863 38.000 0.119 0.000 1.368 326 I HN 0.299 nan 8.210 nan 0.000 0.466 327 L N 6.131 127.430 121.223 0.127 0.000 2.342 327 L HA 0.829 5.173 4.340 0.006 0.000 0.271 327 L C -0.172 176.838 176.870 0.233 0.000 1.008 327 L CA -0.728 54.216 54.840 0.174 0.000 0.818 327 L CB 1.886 44.000 42.059 0.092 0.000 1.296 327 L HN 0.587 nan 8.230 nan 0.000 0.427 328 A N 3.467 126.411 122.820 0.208 0.000 2.335 328 A HA 0.816 5.140 4.320 0.006 0.000 0.304 328 A C -1.132 176.383 177.584 -0.114 0.000 1.118 328 A CA -0.438 51.545 52.037 -0.089 0.000 0.757 328 A CB 1.009 19.944 19.000 -0.108 0.000 1.188 328 A HN 0.447 nan 8.150 nan 0.000 0.460 329 L N 2.212 123.283 121.223 -0.253 0.000 2.365 329 L HA 0.555 4.899 4.340 0.006 0.000 0.273 329 L C -1.049 175.408 176.870 -0.687 0.000 1.000 329 L CA -0.566 53.951 54.840 -0.539 0.000 0.819 329 L CB 1.678 43.270 42.059 -0.778 0.000 1.284 329 L HN 0.569 nan 8.230 nan 0.000 0.418 330 D N 2.226 122.216 120.400 -0.684 0.000 2.217 330 D HA 0.574 5.218 4.640 0.006 0.000 0.243 330 D C -0.858 175.032 176.300 -0.683 0.000 1.054 330 D CA 0.081 53.750 54.000 -0.551 0.000 0.838 330 D CB 1.794 42.410 40.800 -0.305 0.000 1.162 330 D HN 0.066 nan 8.370 nan 0.000 0.472 331 F N 1.241 121.034 119.950 -0.261 0.000 2.495 331 F HA 0.328 4.857 4.527 0.004 0.000 0.327 331 F C 0.590 176.316 175.800 -0.123 0.000 1.103 331 F CA -1.046 56.831 58.000 -0.205 0.000 0.949 331 F CB 1.526 40.374 39.000 -0.252 0.000 1.142 331 F HN -0.107 nan 8.300 nan 0.000 0.457 332 K N 3.637 124.121 120.400 0.140 0.000 2.234 332 K HA 0.488 4.812 4.320 0.006 0.000 0.277 332 K C -1.071 175.578 176.600 0.081 0.000 1.038 332 K CA -0.215 56.111 56.287 0.066 0.000 0.888 332 K CB 0.206 32.727 32.500 0.035 0.000 1.091 332 K HN 0.401 nan 8.250 nan 0.000 0.467 333 I N 3.699 124.307 120.570 0.063 0.000 2.428 333 I HA 0.309 4.483 4.170 0.006 0.000 0.296 333 I C 0.292 176.426 176.117 0.027 0.000 0.985 333 I CA -0.468 60.862 61.300 0.050 0.000 1.260 333 I CB 1.269 39.301 38.000 0.053 0.000 1.389 333 I HN 0.729 nan 8.210 nan 0.000 0.484 334 N N 0.000 118.710 118.700 0.016 0.000 1.763 334 N HA 0.000 4.744 4.740 0.006 0.000 0.220 334 N CA 0.000 53.055 53.050 0.008 0.000 0.885 334 N CB 0.000 38.490 38.487 0.005 0.000 1.341 334 N HN 0.000 nan 8.380 nan 0.000 0.667