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 3ex7_1_H DATA FIRST_RESID 22 DATA SEQUENCE DMTKVEFETS EEVDVTPTFD TMGLREDLLR GIYAYGFEKP SAIQQRAIKQ DATA SEQUENCE IIKGRDVIAQ SQSGTGKTAT FSISVLQCLD IQVRETQALI LAPTRELAVQ DATA SEQUENCE IQKGLLALGD YMNVQCHACI GGTNVGEDIR KLDYGQHVVA GTPGRVFDMI DATA SEQUENCE RRRSLRTRAI KMLVLDEADE MLNKGFKEQI YDVYRYLPPA TQVVLISATL DATA SEQUENCE PHEILEMTNK FMTDPIRILV KRDELTLEGI KQFFVAVERE EWKFDTLCDL DATA SEQUENCE YDTLTITQAV IFCNTKRKVD WLTEKMREAN FTVSSMHGDM PQKERESIMK DATA SEQUENCE EFRSGASRVL ISTDVWARGL DVPQVSLIIN YDLPNNRELY IHRIGRSGRY DATA SEQUENCE GRKGVAINFV KNDDIRILRD IEQYYSTQID EMPMNVADLI LE 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.317 176.300 0.028 0.000 2.045 22 D CA 0.000 54.012 54.000 0.020 0.000 0.868 22 D CB 0.000 40.804 40.800 0.006 0.000 0.688 23 M N 0.895 120.532 119.600 0.061 0.000 2.686 23 M HA 0.050 4.531 4.480 0.002 0.000 0.216 23 M C 1.417 177.828 176.300 0.185 0.000 1.221 23 M CA 0.257 55.612 55.300 0.092 0.000 0.992 23 M CB -0.018 32.678 32.600 0.159 0.000 1.739 23 M HN 0.022 nan 8.290 nan 0.000 0.461 24 T N 0.555 115.170 114.554 0.103 0.000 2.857 24 T HA -0.033 4.318 4.350 0.002 0.000 0.266 24 T C 1.776 176.446 174.700 -0.051 0.000 1.048 24 T CA 1.081 63.219 62.100 0.063 0.000 1.139 24 T CB 0.120 68.996 68.868 0.012 0.000 0.874 24 T HN 0.342 nan 8.240 nan 0.000 0.455 25 K N 1.023 121.396 120.400 -0.045 0.000 2.358 25 K HA 0.291 4.612 4.320 0.002 0.000 0.197 25 K C 0.321 176.866 176.600 -0.091 0.000 1.025 25 K CA 0.007 56.239 56.287 -0.093 0.000 1.104 25 K CB 0.073 32.534 32.500 -0.066 0.000 0.855 25 K HN 0.213 nan 8.250 nan 0.000 0.531 26 V N 2.997 122.867 119.914 -0.074 0.000 2.655 26 V HA -0.031 4.090 4.120 0.002 0.000 0.300 26 V C 0.389 176.327 176.094 -0.260 0.000 1.044 26 V CA 0.135 62.302 62.300 -0.222 0.000 1.095 26 V CB 0.474 32.061 31.823 -0.393 0.000 0.952 26 V HN 0.191 nan 8.190 nan 0.000 0.485 27 E N 4.581 124.612 120.200 -0.282 0.000 2.081 27 E HA 0.372 4.723 4.350 0.002 0.000 0.276 27 E C -1.238 175.220 176.600 -0.237 0.000 0.950 27 E CA -0.315 55.983 56.400 -0.170 0.000 0.776 27 E CB 0.982 30.644 29.700 -0.063 0.000 1.094 27 E HN 0.479 nan 8.360 nan 0.000 0.402 28 F N 2.352 122.328 119.950 0.044 0.000 2.396 28 F HA 0.253 4.781 4.527 0.002 0.000 0.343 28 F C 1.007 176.810 175.800 0.005 0.000 1.104 28 F CA -0.259 57.735 58.000 -0.010 0.000 1.161 28 F CB 0.811 39.766 39.000 -0.074 0.000 1.146 28 F HN 0.244 nan 8.300 nan 0.000 0.522 29 E N 0.395 120.704 120.200 0.182 0.000 2.392 29 E HA 0.273 4.624 4.350 0.002 0.000 0.269 29 E C -0.768 175.883 176.600 0.085 0.000 0.924 29 E CA -0.905 55.557 56.400 0.105 0.000 0.784 29 E CB 1.776 31.513 29.700 0.062 0.000 1.292 29 E HN 0.365 nan 8.360 nan 0.000 0.447 30 T N 1.549 116.138 114.554 0.057 0.000 2.905 30 T HA 0.062 4.413 4.350 0.002 0.000 0.299 30 T C 0.414 175.137 174.700 0.039 0.000 1.024 30 T CA 0.423 62.548 62.100 0.042 0.000 1.151 30 T CB 0.133 69.019 68.868 0.031 0.000 0.987 30 T HN 0.247 nan 8.240 nan 0.000 0.535 31 S N 2.834 118.555 115.700 0.035 0.000 2.566 31 S HA -0.009 4.462 4.470 0.002 0.000 0.280 31 S C 1.576 176.191 174.600 0.024 0.000 1.343 31 S CA -0.545 57.674 58.200 0.031 0.000 1.036 31 S CB 0.534 63.750 63.200 0.026 0.000 0.866 31 S HN 0.719 nan 8.310 nan 0.000 0.526 32 E N 1.463 121.676 120.200 0.022 0.000 2.152 32 E HA -0.144 4.207 4.350 0.002 0.000 0.192 32 E C 1.550 178.159 176.600 0.015 0.000 0.983 32 E CA 0.780 57.190 56.400 0.017 0.000 0.818 32 E CB -0.048 29.661 29.700 0.015 0.000 0.758 32 E HN 0.598 nan 8.360 nan 0.000 0.467 33 E N 0.644 120.854 120.200 0.016 0.000 2.219 33 E HA -0.116 4.235 4.350 0.002 0.000 0.198 33 E C 0.396 177.005 176.600 0.015 0.000 0.998 33 E CA 0.442 56.852 56.400 0.015 0.000 0.818 33 E CB -0.027 29.683 29.700 0.016 0.000 0.741 33 E HN -0.030 nan 8.360 nan 0.000 0.477 34 V N 2.988 122.912 119.914 0.017 0.000 2.493 34 V HA -0.022 4.099 4.120 0.002 0.000 0.292 34 V C 0.147 176.249 176.094 0.013 0.000 1.016 34 V CA 0.276 62.586 62.300 0.016 0.000 1.097 34 V CB 0.035 31.869 31.823 0.018 0.000 0.947 34 V HN 0.256 nan 8.190 nan 0.000 0.479 35 D N 4.300 124.707 120.400 0.012 0.000 2.689 35 D HA 0.665 5.307 4.640 0.002 0.000 0.255 35 D C -0.848 175.455 176.300 0.004 0.000 1.113 35 D CA -0.738 53.267 54.000 0.008 0.000 1.115 35 D CB 1.668 42.473 40.800 0.008 0.000 1.334 35 D HN 0.216 nan 8.370 nan 0.000 0.621 36 V N 0.010 119.924 119.914 -0.000 0.000 2.483 36 V HA 0.563 4.684 4.120 0.002 0.000 0.297 36 V C -0.413 175.674 176.094 -0.012 0.000 1.027 36 V CA -0.714 61.581 62.300 -0.008 0.000 0.855 36 V CB 1.325 33.141 31.823 -0.012 0.000 0.995 36 V HN 0.850 nan 8.190 nan 0.000 0.424 37 T N 3.107 117.649 114.554 -0.019 0.000 2.758 37 T HA 0.464 4.816 4.350 0.002 0.000 0.285 37 T C -1.589 173.077 174.700 -0.057 0.000 0.981 37 T CA -1.899 60.187 62.100 -0.024 0.000 0.965 37 T CB 2.040 70.902 68.868 -0.010 0.000 0.927 37 T HN 0.473 nan 8.240 nan 0.000 0.448 38 P HA 0.107 nan 4.420 nan 0.000 0.230 38 P C 0.477 177.704 177.300 -0.121 0.000 1.168 38 P CA 0.440 63.495 63.100 -0.074 0.000 0.793 38 P CB 0.151 31.828 31.700 -0.039 0.000 0.851 39 T N -4.771 109.720 114.554 -0.104 0.000 2.906 39 T HA 0.424 4.775 4.350 0.002 0.000 0.295 39 T C 0.513 175.162 174.700 -0.085 0.000 1.061 39 T CA -0.598 61.434 62.100 -0.113 0.000 1.000 39 T CB 0.747 69.630 68.868 0.026 0.000 1.103 39 T HN -0.306 nan 8.240 nan 0.000 0.486 40 F N 1.644 121.648 119.950 0.089 0.000 2.171 40 F HA -0.027 4.501 4.527 0.002 0.000 0.300 40 F C 2.459 178.281 175.800 0.037 0.000 1.090 40 F CA 1.683 59.697 58.000 0.024 0.000 1.293 40 F CB -0.410 38.532 39.000 -0.097 0.000 1.013 40 F HN 0.764 nan 8.300 nan 0.000 0.486 41 D N -0.698 119.879 120.400 0.295 0.000 2.378 41 D HA -0.104 4.538 4.640 0.002 0.000 0.227 41 D C 1.239 177.617 176.300 0.129 0.000 1.012 41 D CA 1.428 55.560 54.000 0.220 0.000 0.905 41 D CB -1.120 39.832 40.800 0.254 0.000 0.895 41 D HN 0.397 nan 8.370 nan 0.000 0.532 42 T N -3.227 111.387 114.554 0.100 0.000 3.085 42 T HA 0.286 4.637 4.350 0.002 0.000 0.264 42 T C 1.613 176.346 174.700 0.054 0.000 1.019 42 T CA -0.414 61.724 62.100 0.063 0.000 0.910 42 T CB -0.140 68.753 68.868 0.041 0.000 1.059 42 T HN -0.009 nan 8.240 nan 0.000 0.542 43 M N 1.285 120.928 119.600 0.072 0.000 2.595 43 M HA 0.278 4.759 4.480 0.002 0.000 0.248 43 M C 1.684 178.017 176.300 0.054 0.000 1.119 43 M CA 0.565 55.905 55.300 0.066 0.000 1.079 43 M CB -0.007 32.652 32.600 0.099 0.000 1.472 43 M HN 0.537 nan 8.290 nan 0.000 0.501 44 G N 2.041 110.871 108.800 0.051 0.000 2.221 44 G HA2 -0.234 3.727 3.960 0.002 0.000 0.265 44 G HA3 -0.234 3.727 3.960 0.002 0.000 0.265 44 G C -0.082 174.837 174.900 0.032 0.000 1.041 44 G CA -0.207 44.916 45.100 0.038 0.000 0.807 44 G HN 0.397 nan 8.290 nan 0.000 0.502 45 L N 0.139 121.382 121.223 0.033 0.000 2.436 45 L HA 0.408 4.749 4.340 0.002 0.000 0.265 45 L C 1.725 178.599 176.870 0.007 0.000 1.168 45 L CA -1.029 53.821 54.840 0.016 0.000 0.815 45 L CB 0.517 42.579 42.059 0.005 0.000 1.109 45 L HN 0.473 nan 8.230 nan 0.000 0.462 46 R N 1.085 121.583 120.500 -0.003 0.000 2.623 46 R HA -0.017 4.324 4.340 0.002 0.000 0.271 46 R C 0.504 176.798 176.300 -0.011 0.000 1.043 46 R CA -0.253 55.843 56.100 -0.006 0.000 1.083 46 R CB 0.626 30.918 30.300 -0.013 0.000 0.974 46 R HN 0.728 nan 8.270 nan 0.000 0.436 47 E N 1.340 121.536 120.200 -0.006 0.000 2.110 47 E HA -0.228 4.124 4.350 0.002 0.000 0.193 47 E C 0.605 177.195 176.600 -0.017 0.000 0.988 47 E CA 1.391 57.788 56.400 -0.007 0.000 0.804 47 E CB 0.095 29.793 29.700 -0.005 0.000 0.745 47 E HN 0.678 nan 8.360 nan 0.000 0.458 48 D N 0.397 120.789 120.400 -0.012 0.000 2.126 48 D HA -0.208 4.433 4.640 0.002 0.000 0.190 48 D C 1.863 178.186 176.300 0.038 0.000 1.001 48 D CA 0.874 54.885 54.000 0.019 0.000 0.841 48 D CB -0.278 40.536 40.800 0.023 0.000 0.949 48 D HN 0.174 nan 8.370 nan 0.000 0.446 49 L N 0.330 121.544 121.223 -0.016 0.000 1.994 49 L HA -0.087 4.254 4.340 0.002 0.000 0.208 49 L C 2.208 179.009 176.870 -0.114 0.000 1.071 49 L CA 1.336 56.138 54.840 -0.063 0.000 0.745 49 L CB -1.044 40.973 42.059 -0.070 0.000 0.892 49 L HN 0.071 nan 8.230 nan 0.000 0.431 50 L N -0.083 121.072 121.223 -0.113 0.000 2.013 50 L HA -0.261 4.080 4.340 0.002 0.000 0.212 50 L C 2.731 179.477 176.870 -0.208 0.000 1.073 50 L CA 1.936 56.648 54.840 -0.212 0.000 0.753 50 L CB -0.603 41.399 42.059 -0.094 0.000 0.890 50 L HN 0.277 nan 8.230 nan 0.000 0.432 51 R N -0.844 119.639 120.500 -0.028 0.000 2.081 51 R HA -0.101 4.240 4.340 0.002 0.000 0.235 51 R C 2.242 178.657 176.300 0.191 0.000 1.131 51 R CA 1.135 57.269 56.100 0.056 0.000 0.960 51 R CB -1.008 29.208 30.300 -0.140 0.000 0.856 51 R HN 0.601 nan 8.270 nan 0.000 0.436 52 G N 1.423 110.357 108.800 0.224 0.000 2.446 52 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 52 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 52 G C 1.451 176.271 174.900 -0.134 0.000 1.168 52 G CA 0.791 45.943 45.100 0.087 0.000 0.771 52 G HN 0.163 nan 8.290 nan 0.000 0.551 53 I N -0.449 119.941 120.570 -0.301 0.000 2.118 53 I HA -0.261 3.911 4.170 0.002 0.000 0.241 53 I C 2.542 178.454 176.117 -0.342 0.000 1.070 53 I CA 1.339 62.326 61.300 -0.523 0.000 1.327 53 I CB -0.319 37.194 38.000 -0.811 0.000 1.034 53 I HN 0.131 nan 8.210 nan 0.000 0.405 54 Y N 0.553 120.775 120.300 -0.129 0.000 2.242 54 Y HA -0.130 4.421 4.550 0.002 0.000 0.291 54 Y C 2.565 178.466 175.900 0.002 0.000 1.137 54 Y CA 0.876 58.958 58.100 -0.030 0.000 1.181 54 Y CB -1.001 37.463 38.460 0.007 0.000 0.989 54 Y HN 0.132 nan 8.280 nan 0.000 0.527 55 A N -1.477 121.455 122.820 0.187 0.000 2.066 55 A HA -0.188 4.133 4.320 0.002 0.000 0.218 55 A C 1.876 179.507 177.584 0.079 0.000 1.157 55 A CA 0.864 52.996 52.037 0.158 0.000 0.670 55 A CB -1.077 18.087 19.000 0.272 0.000 0.804 55 A HN 0.513 nan 8.150 nan 0.000 0.453 56 Y N 0.003 120.200 120.300 -0.171 0.000 2.571 56 Y HA 0.226 4.778 4.550 0.002 0.000 0.294 56 Y C 1.710 177.496 175.900 -0.190 0.000 1.141 56 Y CA 0.784 58.708 58.100 -0.294 0.000 1.308 56 Y CB -0.022 38.065 38.460 -0.622 0.000 1.002 56 Y HN 0.441 nan 8.280 nan 0.000 0.551 57 G N -1.689 107.078 108.800 -0.055 0.000 2.231 57 G HA2 -0.236 3.726 3.960 0.002 0.000 0.206 57 G HA3 -0.236 3.726 3.960 0.002 0.000 0.206 57 G C 0.021 175.085 174.900 0.272 0.000 0.996 57 G CA -0.195 44.925 45.100 0.034 0.000 0.645 57 G HN 0.068 nan 8.290 nan 0.000 0.498 58 F N 1.760 121.720 119.950 0.017 0.000 2.518 58 F HA 0.492 5.020 4.527 0.002 0.000 0.359 58 F C 1.483 177.442 175.800 0.265 0.000 1.118 58 F CA 0.041 58.087 58.000 0.077 0.000 1.287 58 F CB 0.789 39.736 39.000 -0.088 0.000 1.132 58 F HN 0.274 nan 8.300 nan 0.000 0.587 59 E N 0.677 121.197 120.200 0.534 0.000 2.406 59 E HA 0.084 4.435 4.350 0.002 0.000 0.204 59 E C 0.114 177.032 176.600 0.529 0.000 0.820 59 E CA -0.079 56.617 56.400 0.494 0.000 1.136 59 E CB 0.933 30.791 29.700 0.263 0.000 1.129 59 E HN 0.393 nan 8.360 nan 0.000 0.530 60 K N 1.884 122.495 120.400 0.351 0.000 2.426 60 K HA 0.339 4.660 4.320 0.002 0.000 0.251 60 K C -2.884 173.608 176.600 -0.179 0.000 0.941 60 K CA -2.305 53.997 56.287 0.025 0.000 0.808 60 K CB 2.240 34.759 32.500 0.031 0.000 1.265 60 K HN -0.210 nan 8.250 nan 0.000 0.432 61 P HA 0.043 nan 4.420 nan 0.000 0.279 61 P C -0.407 176.813 177.300 -0.133 0.000 1.239 61 P CA -0.294 62.512 63.100 -0.490 0.000 0.789 61 P CB 1.319 32.616 31.700 -0.672 0.000 0.933 62 S N 1.529 117.229 115.700 0.000 0.000 2.617 62 S HA 0.291 4.762 4.470 0.002 0.000 0.259 62 S C 1.572 176.163 174.600 -0.015 0.000 1.301 62 S CA 0.075 58.300 58.200 0.041 0.000 0.984 62 S CB 0.069 63.353 63.200 0.141 0.000 0.954 62 S HN 0.512 nan 8.310 nan 0.000 0.572 63 A N 0.447 123.256 122.820 -0.019 0.000 1.930 63 A HA -0.015 4.306 4.320 0.002 0.000 0.217 63 A C 2.051 179.632 177.584 -0.005 0.000 1.175 63 A CA 1.416 53.440 52.037 -0.022 0.000 0.627 63 A CB -1.004 17.980 19.000 -0.026 0.000 0.815 63 A HN 0.844 nan 8.150 nan 0.000 0.443 64 I N 0.173 120.750 120.570 0.011 0.000 2.202 64 I HA -0.246 3.926 4.170 0.002 0.000 0.242 64 I C 2.365 178.502 176.117 0.033 0.000 1.091 64 I CA 1.818 63.135 61.300 0.029 0.000 1.368 64 I CB -0.679 37.348 38.000 0.045 0.000 1.058 64 I HN 0.454 nan 8.210 nan 0.000 0.410 65 Q N -0.218 119.603 119.800 0.034 0.000 2.135 65 Q HA -0.272 4.069 4.340 0.002 0.000 0.204 65 Q C 2.126 178.129 176.000 0.005 0.000 0.981 65 Q CA 1.882 57.710 55.803 0.041 0.000 0.856 65 Q CB -0.318 28.459 28.738 0.064 0.000 0.902 65 Q HN 0.654 nan 8.270 nan 0.000 0.425 66 Q N -0.270 119.513 119.800 -0.029 0.000 2.369 66 Q HA -0.066 4.276 4.340 0.002 0.000 0.206 66 Q C 1.576 177.569 176.000 -0.011 0.000 0.963 66 Q CA 0.817 56.594 55.803 -0.043 0.000 0.894 66 Q CB 0.215 28.920 28.738 -0.056 0.000 0.965 66 Q HN 0.291 nan 8.270 nan 0.000 0.475 67 R N -1.086 119.417 120.500 0.006 0.000 2.243 67 R HA 0.232 4.573 4.340 0.002 0.000 0.193 67 R C 1.928 178.244 176.300 0.028 0.000 0.933 67 R CA 0.706 56.814 56.100 0.015 0.000 1.105 67 R CB 0.107 30.415 30.300 0.014 0.000 1.169 67 R HN 0.062 nan 8.270 nan 0.000 0.599 68 A N 1.334 124.177 122.820 0.039 0.000 1.903 68 A HA 0.045 4.366 4.320 0.002 0.000 0.213 68 A C 2.051 179.671 177.584 0.060 0.000 1.185 68 A CA 0.613 52.681 52.037 0.052 0.000 0.628 68 A CB -0.360 18.680 19.000 0.066 0.000 0.830 68 A HN 0.098 nan 8.150 nan 0.000 0.446 69 I N 0.141 120.750 120.570 0.065 0.000 2.185 69 I HA -0.363 3.808 4.170 0.002 0.000 0.246 69 I C 2.556 178.709 176.117 0.059 0.000 1.088 69 I CA 2.168 63.511 61.300 0.072 0.000 1.347 69 I CB -0.194 37.856 38.000 0.085 0.000 1.041 69 I HN 0.440 nan 8.210 nan 0.000 0.415 70 K N 0.349 120.778 120.400 0.048 0.000 2.097 70 K HA -0.191 4.130 4.320 0.002 0.000 0.205 70 K C 2.177 178.799 176.600 0.038 0.000 1.050 70 K CA 1.095 57.406 56.287 0.040 0.000 0.938 70 K CB 0.094 32.613 32.500 0.032 0.000 0.718 70 K HN 0.241 nan 8.250 nan 0.000 0.442 71 Q N 0.602 120.426 119.800 0.039 0.000 2.123 71 Q HA -0.062 4.280 4.340 0.002 0.000 0.199 71 Q C 2.195 178.220 176.000 0.042 0.000 0.966 71 Q CA 1.096 56.921 55.803 0.037 0.000 0.845 71 Q CB -0.077 28.682 28.738 0.035 0.000 0.907 71 Q HN 0.438 nan 8.270 nan 0.000 0.439 72 I N 0.544 121.146 120.570 0.053 0.000 2.133 72 I HA -0.253 3.918 4.170 0.002 0.000 0.238 72 I C 1.952 178.100 176.117 0.051 0.000 1.074 72 I CA 0.712 62.048 61.300 0.059 0.000 1.342 72 I CB -0.419 37.631 38.000 0.083 0.000 1.053 72 I HN 0.109 nan 8.210 nan 0.000 0.404 73 I N 1.197 121.797 120.570 0.049 0.000 2.236 73 I HA -0.312 3.859 4.170 0.002 0.000 0.249 73 I C 2.356 178.493 176.117 0.033 0.000 1.102 73 I CA 1.601 62.925 61.300 0.040 0.000 1.365 73 I CB -1.300 36.723 38.000 0.037 0.000 1.051 73 I HN 0.263 nan 8.210 nan 0.000 0.420 74 K N -0.042 120.378 120.400 0.033 0.000 2.280 74 K HA -0.049 4.272 4.320 0.002 0.000 0.202 74 K C 1.490 178.106 176.600 0.027 0.000 1.047 74 K CA 0.999 57.303 56.287 0.028 0.000 0.942 74 K CB -0.161 32.355 32.500 0.026 0.000 0.739 74 K HN 0.549 nan 8.250 nan 0.000 0.457 75 G N 0.884 109.702 108.800 0.031 0.000 2.179 75 G HA2 -0.191 3.770 3.960 0.002 0.000 0.220 75 G HA3 -0.191 3.770 3.960 0.002 0.000 0.220 75 G C -0.175 174.743 174.900 0.031 0.000 0.990 75 G CA -0.439 44.679 45.100 0.030 0.000 0.646 75 G HN 0.035 nan 8.290 nan 0.000 0.517 76 R N 1.145 121.663 120.500 0.030 0.000 2.643 76 R HA 0.288 4.630 4.340 0.002 0.000 0.270 76 R C -0.189 176.131 176.300 0.033 0.000 1.061 76 R CA -0.344 55.773 56.100 0.028 0.000 1.107 76 R CB 0.093 30.408 30.300 0.025 0.000 0.999 76 R HN 0.247 nan 8.270 nan 0.000 0.460 77 D N 0.860 121.279 120.400 0.031 0.000 2.458 77 D HA 0.112 4.753 4.640 0.002 0.000 0.243 77 D C -0.417 175.896 176.300 0.022 0.000 1.146 77 D CA 0.380 54.400 54.000 0.033 0.000 0.877 77 D CB 0.731 41.547 40.800 0.027 0.000 1.176 77 D HN -0.003 nan 8.370 nan 0.000 0.461 78 V N 3.827 123.758 119.914 0.028 0.000 2.686 78 V HA 0.394 4.515 4.120 0.002 0.000 0.306 78 V C -0.091 176.014 176.094 0.018 0.000 1.065 78 V CA -0.736 61.578 62.300 0.024 0.000 0.894 78 V CB 1.904 33.751 31.823 0.040 0.000 1.004 78 V HN 0.355 nan 8.190 nan 0.000 0.424 79 I N 4.034 124.603 120.570 -0.001 0.000 2.355 79 I HA 0.767 4.938 4.170 0.002 0.000 0.288 79 I C 0.109 176.231 176.117 0.008 0.000 0.999 79 I CA -0.468 60.826 61.300 -0.011 0.000 1.163 79 I CB 1.778 39.739 38.000 -0.065 0.000 1.316 79 I HN 0.678 nan 8.210 nan 0.000 0.454 80 A N 6.502 129.341 122.820 0.031 0.000 2.375 80 A HA 0.535 4.857 4.320 0.002 0.000 0.291 80 A C -0.756 176.862 177.584 0.057 0.000 1.160 80 A CA -0.495 51.571 52.037 0.048 0.000 0.747 80 A CB 1.240 20.283 19.000 0.072 0.000 1.170 80 A HN 0.714 nan 8.150 nan 0.000 0.458 81 Q N 1.768 121.595 119.800 0.046 0.000 2.256 81 Q HA 0.693 5.034 4.340 0.002 0.000 0.257 81 Q C -0.427 175.601 176.000 0.047 0.000 0.936 81 Q CA -0.292 55.542 55.803 0.051 0.000 0.903 81 Q CB 1.272 30.036 28.738 0.044 0.000 1.263 81 Q HN 0.993 nan 8.270 nan 0.000 0.440 82 S N 2.330 118.060 115.700 0.049 0.000 2.550 82 S HA 0.384 4.855 4.470 0.002 0.000 0.270 82 S C -1.065 173.545 174.600 0.017 0.000 1.145 82 S CA -1.014 57.206 58.200 0.033 0.000 0.852 82 S CB 1.648 64.874 63.200 0.042 0.000 1.119 82 S HN 0.644 nan 8.310 nan 0.000 0.465 83 Q N 1.838 121.633 119.800 -0.009 0.000 2.479 83 Q HA 0.349 4.690 4.340 0.002 0.000 0.267 83 Q C 0.531 176.517 176.000 -0.024 0.000 1.071 83 Q CA 0.357 56.137 55.803 -0.038 0.000 0.935 83 Q CB 0.260 28.964 28.738 -0.056 0.000 1.295 83 Q HN 0.881 nan 8.270 nan 0.000 0.476 84 S N 0.121 115.793 115.700 -0.048 0.000 2.564 84 S HA 0.444 4.915 4.470 0.002 0.000 0.278 84 S C 0.926 175.536 174.600 0.017 0.000 1.333 84 S CA -0.076 58.118 58.200 -0.010 0.000 1.048 84 S CB 0.606 63.779 63.200 -0.045 0.000 0.900 84 S HN 1.224 nan 8.310 nan 0.000 0.505 85 G N 2.279 111.119 108.800 0.067 0.000 2.143 85 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 85 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 85 G C 0.462 175.450 174.900 0.147 0.000 0.991 85 G CA 0.637 45.798 45.100 0.101 0.000 0.689 85 G HN 1.879 nan 8.290 nan 0.000 0.522 86 T N -2.663 111.961 114.554 0.116 0.000 3.243 86 T HA 0.523 4.875 4.350 0.002 0.000 0.264 86 T C 1.655 176.489 174.700 0.224 0.000 1.000 86 T CA 0.936 63.120 62.100 0.141 0.000 0.901 86 T CB 0.468 69.334 68.868 -0.004 0.000 1.083 86 T HN 2.130 nan 8.240 nan 0.000 0.559 87 G N 1.679 110.584 108.800 0.174 0.000 2.171 87 G HA2 -0.277 3.684 3.960 0.002 0.000 0.238 87 G HA3 -0.277 3.684 3.960 0.002 0.000 0.238 87 G C 0.544 175.467 174.900 0.039 0.000 1.039 87 G CA 0.338 45.477 45.100 0.066 0.000 0.759 87 G HN 0.600 nan 8.290 nan 0.000 0.501 88 K N -0.783 119.652 120.400 0.059 0.000 2.155 88 K HA 0.035 4.356 4.320 0.002 0.000 0.203 88 K C 2.610 179.199 176.600 -0.018 0.000 1.052 88 K CA 1.869 58.199 56.287 0.073 0.000 0.948 88 K CB -0.095 32.483 32.500 0.130 0.000 0.728 88 K HN 0.331 nan 8.250 nan 0.000 0.448 89 T N 0.174 114.665 114.554 -0.106 0.000 2.851 89 T HA -0.019 4.332 4.350 0.002 0.000 0.262 89 T C 1.743 175.968 174.700 -0.791 0.000 1.043 89 T CA 1.034 62.844 62.100 -0.484 0.000 1.140 89 T CB -0.158 68.635 68.868 -0.126 0.000 0.872 89 T HN 0.337 nan 8.240 nan 0.000 0.446 90 A N 1.377 124.020 122.820 -0.295 0.000 1.940 90 A HA -0.148 4.173 4.320 0.002 0.000 0.219 90 A C 2.484 179.963 177.584 -0.175 0.000 1.176 90 A CA 2.152 54.098 52.037 -0.152 0.000 0.631 90 A CB -1.322 17.771 19.000 0.156 0.000 0.814 90 A HN 0.470 nan 8.150 nan 0.000 0.446 91 T N 0.582 115.056 114.554 -0.132 0.000 2.580 91 T HA -0.228 4.123 4.350 0.002 0.000 0.265 91 T C 1.591 176.278 174.700 -0.022 0.000 1.063 91 T CA 2.147 64.234 62.100 -0.022 0.000 1.170 91 T CB -0.667 68.234 68.868 0.054 0.000 0.863 91 T HN 0.791 nan 8.240 nan 0.000 0.418 92 F N 1.507 121.485 119.950 0.047 0.000 2.259 92 F HA 0.181 4.709 4.527 0.002 0.000 0.298 92 F C 2.436 178.245 175.800 0.015 0.000 1.088 92 F CA 0.448 58.466 58.000 0.029 0.000 1.358 92 F CB -1.238 37.776 39.000 0.023 0.000 1.040 92 F HN -0.014 nan 8.300 nan 0.000 0.505 93 S N 1.617 117.075 115.700 -0.404 0.000 2.353 93 S HA -0.148 4.323 4.470 0.002 0.000 0.222 93 S C 2.095 176.647 174.600 -0.080 0.000 1.035 93 S CA 1.895 59.982 58.200 -0.189 0.000 1.025 93 S CB -0.636 62.356 63.200 -0.346 0.000 0.902 93 S HN 0.452 nan 8.310 nan 0.000 0.440 94 I N 1.187 121.700 120.570 -0.095 0.000 2.226 94 I HA -0.157 4.014 4.170 0.002 0.000 0.245 94 I C 2.343 178.460 176.117 -0.001 0.000 1.100 94 I CA 0.906 62.173 61.300 -0.055 0.000 1.374 94 I CB -0.300 37.686 38.000 -0.023 0.000 1.057 94 I HN 0.202 nan 8.210 nan 0.000 0.413 95 S N 0.052 115.776 115.700 0.040 0.000 2.382 95 S HA -0.118 4.353 4.470 0.002 0.000 0.228 95 S C 2.071 176.709 174.600 0.063 0.000 1.027 95 S CA 0.992 59.231 58.200 0.065 0.000 0.991 95 S CB -0.209 63.051 63.200 0.100 0.000 0.823 95 S HN 0.219 nan 8.310 nan 0.000 0.469 96 V N 2.066 122.030 119.914 0.083 0.000 2.283 96 V HA -0.103 4.018 4.120 0.002 0.000 0.243 96 V C 2.198 178.310 176.094 0.031 0.000 1.039 96 V CA 1.400 63.746 62.300 0.077 0.000 1.016 96 V CB -0.644 31.254 31.823 0.125 0.000 0.650 96 V HN 0.409 nan 8.190 nan 0.000 0.449 97 L N -0.120 121.104 121.223 0.003 0.000 2.043 97 L HA -0.274 4.067 4.340 0.002 0.000 0.212 97 L C 2.670 179.521 176.870 -0.031 0.000 1.075 97 L CA 2.017 56.837 54.840 -0.033 0.000 0.752 97 L CB -0.639 41.379 42.059 -0.070 0.000 0.891 97 L HN 0.402 nan 8.230 nan 0.000 0.432 98 Q N -0.370 119.420 119.800 -0.016 0.000 2.234 98 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 98 Q C 1.853 177.851 176.000 -0.004 0.000 0.980 98 Q CA 1.872 57.669 55.803 -0.009 0.000 0.869 98 Q CB -0.324 28.418 28.738 0.006 0.000 0.912 98 Q HN 0.547 nan 8.270 nan 0.000 0.436 99 C N -0.077 119.226 119.300 0.004 0.000 2.906 99 C HA 0.382 4.843 4.460 0.002 0.000 0.274 99 C C 0.356 175.348 174.990 0.003 0.000 1.257 99 C CA -0.798 58.226 59.018 0.010 0.000 1.695 99 C CB -0.950 26.803 27.740 0.022 0.000 1.958 99 C HN 0.368 nan 8.230 nan 0.000 0.619 100 L N 1.943 123.158 121.223 -0.013 0.000 2.416 100 L HA 0.195 4.536 4.340 0.002 0.000 0.272 100 L C 0.094 176.944 176.870 -0.034 0.000 1.161 100 L CA 0.386 55.210 54.840 -0.026 0.000 0.845 100 L CB 0.297 42.308 42.059 -0.079 0.000 1.119 100 L HN 0.143 nan 8.230 nan 0.000 0.464 101 D N 3.503 123.898 120.400 -0.009 0.000 2.441 101 D HA 0.125 4.766 4.640 0.002 0.000 0.221 101 D C 1.077 177.369 176.300 -0.013 0.000 1.156 101 D CA -0.362 53.635 54.000 -0.006 0.000 0.896 101 D CB 0.865 41.676 40.800 0.018 0.000 1.028 101 D HN 0.275 nan 8.370 nan 0.000 0.509 102 I N 2.584 123.099 120.570 -0.092 0.000 2.361 102 I HA -0.222 3.949 4.170 0.002 0.000 0.251 102 I C 1.875 178.033 176.117 0.069 0.000 1.133 102 I CA 0.958 62.155 61.300 -0.172 0.000 1.413 102 I CB -0.501 37.383 38.000 -0.194 0.000 1.073 102 I HN 0.499 nan 8.210 nan 0.000 0.424 103 Q N 0.369 120.195 119.800 0.044 0.000 2.291 103 Q HA 0.012 4.353 4.340 0.002 0.000 0.205 103 Q C 0.807 176.844 176.000 0.061 0.000 0.970 103 Q CA 0.522 56.356 55.803 0.052 0.000 0.876 103 Q CB -0.582 28.169 28.738 0.021 0.000 0.935 103 Q HN 0.311 nan 8.270 nan 0.000 0.455 104 V N 2.696 122.658 119.914 0.080 0.000 2.304 104 V HA 0.193 4.315 4.120 0.002 0.000 0.262 104 V C 0.894 177.034 176.094 0.076 0.000 1.061 104 V CA -0.252 62.082 62.300 0.056 0.000 0.872 104 V CB 0.646 32.495 31.823 0.043 0.000 1.077 104 V HN 0.110 nan 8.190 nan 0.000 0.480 105 R N 3.423 123.914 120.500 -0.016 0.000 4.624 105 R HA 0.151 4.492 4.340 0.002 0.000 0.214 105 R C 0.087 176.270 176.300 -0.195 0.000 2.026 105 R CA 0.093 56.076 56.100 -0.194 0.000 1.676 105 R CB 0.017 30.169 30.300 -0.247 0.000 1.291 105 R HN 0.723 nan 8.270 nan 0.000 0.739 106 E N -0.457 119.688 120.200 -0.093 0.000 2.235 106 E HA 0.185 4.536 4.350 0.002 0.000 0.265 106 E C -0.619 175.962 176.600 -0.032 0.000 0.940 106 E CA -0.761 55.600 56.400 -0.066 0.000 0.819 106 E CB 1.648 31.330 29.700 -0.031 0.000 1.206 106 E HN 0.014 nan 8.360 nan 0.000 0.409 107 T N 2.398 116.938 114.554 -0.024 0.000 2.817 107 T HA 0.008 4.359 4.350 0.002 0.000 0.295 107 T C 0.638 175.353 174.700 0.026 0.000 0.958 107 T CA 0.424 62.529 62.100 0.008 0.000 1.157 107 T CB 0.448 69.319 68.868 0.005 0.000 0.898 107 T HN 0.453 nan 8.240 nan 0.000 0.536 108 Q N 1.104 120.935 119.800 0.052 0.000 2.322 108 Q HA 0.411 4.752 4.340 0.002 0.000 0.250 108 Q C 0.425 176.448 176.000 0.039 0.000 0.853 108 Q CA -0.126 55.706 55.803 0.047 0.000 0.951 108 Q CB 0.918 29.695 28.738 0.066 0.000 1.114 108 Q HN 0.731 nan 8.270 nan 0.000 0.523 109 A N 1.055 123.902 122.820 0.045 0.000 2.455 109 A HA 0.643 4.964 4.320 0.002 0.000 0.300 109 A C -1.897 175.703 177.584 0.026 0.000 1.040 109 A CA -0.553 51.505 52.037 0.034 0.000 0.697 109 A CB 1.395 20.424 19.000 0.048 0.000 1.265 109 A HN 0.128 nan 8.150 nan 0.000 0.407 110 L N 3.106 124.331 121.223 0.005 0.000 2.349 110 L HA 0.748 5.089 4.340 0.002 0.000 0.278 110 L C -1.313 175.532 176.870 -0.042 0.000 0.996 110 L CA -0.275 54.561 54.840 -0.007 0.000 0.825 110 L CB 1.025 43.081 42.059 -0.006 0.000 1.243 110 L HN 0.568 nan 8.230 nan 0.000 0.412 111 I N 6.302 126.841 120.570 -0.052 0.000 2.355 111 I HA 0.358 4.529 4.170 0.002 0.000 0.288 111 I C -0.699 175.347 176.117 -0.120 0.000 0.999 111 I CA -0.511 60.717 61.300 -0.120 0.000 1.163 111 I CB 1.327 39.267 38.000 -0.100 0.000 1.316 111 I HN 0.446 nan 8.210 nan 0.000 0.454 112 L N 6.256 127.383 121.223 -0.160 0.000 2.282 112 L HA 0.779 5.121 4.340 0.002 0.000 0.288 112 L C 0.186 176.929 176.870 -0.211 0.000 1.033 112 L CA -0.386 54.354 54.840 -0.165 0.000 0.807 112 L CB 1.500 43.461 42.059 -0.164 0.000 1.209 112 L HN 0.681 nan 8.230 nan 0.000 0.423 113 A N 4.899 127.601 122.820 -0.196 0.000 2.380 113 A HA 0.761 5.082 4.320 0.002 0.000 0.315 113 A C -2.090 175.321 177.584 -0.288 0.000 1.101 113 A CA -1.406 50.507 52.037 -0.208 0.000 0.771 113 A CB 1.444 20.373 19.000 -0.120 0.000 1.287 113 A HN 0.540 nan 8.150 nan 0.000 0.436 114 P HA -0.014 nan 4.420 nan 0.000 0.223 114 P C 0.629 177.900 177.300 -0.048 0.000 1.151 114 P CA 1.579 64.453 63.100 -0.376 0.000 0.787 114 P CB 0.024 31.599 31.700 -0.209 0.000 0.788 115 T N -4.330 110.193 114.554 -0.052 0.000 2.916 115 T HA 0.421 4.772 4.350 0.002 0.000 0.292 115 T C 1.105 175.788 174.700 -0.028 0.000 1.055 115 T CA -0.923 61.176 62.100 -0.002 0.000 1.009 115 T CB 2.206 71.065 68.868 -0.014 0.000 1.118 115 T HN -0.187 nan 8.240 nan 0.000 0.497 116 R N 0.370 120.866 120.500 -0.007 0.000 2.096 116 R HA -0.076 4.265 4.340 0.002 0.000 0.235 116 R C 1.867 178.141 176.300 -0.044 0.000 1.127 116 R CA 1.702 57.791 56.100 -0.019 0.000 0.968 116 R CB -0.228 30.073 30.300 0.001 0.000 0.861 116 R HN 0.694 nan 8.270 nan 0.000 0.440 117 E N 0.567 120.728 120.200 -0.064 0.000 2.107 117 E HA -0.126 4.225 4.350 0.002 0.000 0.191 117 E C 1.696 178.234 176.600 -0.103 0.000 0.982 117 E CA 0.459 56.803 56.400 -0.092 0.000 0.809 117 E CB -0.154 29.454 29.700 -0.153 0.000 0.756 117 E HN 0.041 nan 8.360 nan 0.000 0.459 118 L N 0.817 121.974 121.223 -0.111 0.000 2.012 118 L HA -0.139 4.202 4.340 0.002 0.000 0.210 118 L C 2.045 178.889 176.870 -0.044 0.000 1.073 118 L CA 2.160 56.951 54.840 -0.082 0.000 0.748 118 L CB -1.119 40.891 42.059 -0.081 0.000 0.891 118 L HN 0.131 nan 8.230 nan 0.000 0.431 119 A N -1.256 121.534 122.820 -0.051 0.000 1.865 119 A HA -0.186 4.135 4.320 0.002 0.000 0.217 119 A C 2.305 179.863 177.584 -0.043 0.000 1.191 119 A CA 2.265 54.276 52.037 -0.044 0.000 0.623 119 A CB -1.179 17.786 19.000 -0.059 0.000 0.826 119 A HN 0.295 nan 8.150 nan 0.000 0.444 120 V N 0.162 120.044 119.914 -0.053 0.000 2.343 120 V HA -0.324 3.797 4.120 0.002 0.000 0.247 120 V C 2.753 178.826 176.094 -0.036 0.000 1.051 120 V CA 2.381 64.648 62.300 -0.054 0.000 1.036 120 V CB -0.838 30.956 31.823 -0.049 0.000 0.654 120 V HN 0.809 nan 8.190 nan 0.000 0.451 121 Q N -0.049 119.733 119.800 -0.030 0.000 2.061 121 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 121 Q C 2.219 178.214 176.000 -0.008 0.000 0.984 121 Q CA 2.328 58.121 55.803 -0.017 0.000 0.846 121 Q CB -0.271 28.453 28.738 -0.023 0.000 0.902 121 Q HN 0.631 nan 8.270 nan 0.000 0.421 122 I N 0.931 121.507 120.570 0.010 0.000 2.208 122 I HA -0.344 3.827 4.170 0.002 0.000 0.245 122 I C 2.812 178.931 176.117 0.003 0.000 1.097 122 I CA 1.697 63.020 61.300 0.039 0.000 1.363 122 I CB -0.468 37.609 38.000 0.128 0.000 1.051 122 I HN 0.472 nan 8.210 nan 0.000 0.413 123 Q N 1.190 120.983 119.800 -0.012 0.000 2.079 123 Q HA -0.227 4.114 4.340 0.002 0.000 0.200 123 Q C 2.068 178.041 176.000 -0.046 0.000 0.974 123 Q CA 1.319 57.106 55.803 -0.026 0.000 0.840 123 Q CB 0.068 28.778 28.738 -0.046 0.000 0.898 123 Q HN 0.346 nan 8.270 nan 0.000 0.430 124 K N 0.056 120.429 120.400 -0.046 0.000 2.147 124 K HA -0.082 4.239 4.320 0.002 0.000 0.205 124 K C 2.057 178.595 176.600 -0.103 0.000 1.049 124 K CA 1.179 57.434 56.287 -0.054 0.000 0.936 124 K CB -0.693 31.792 32.500 -0.025 0.000 0.722 124 K HN 0.420 nan 8.250 nan 0.000 0.446 125 G N 1.369 110.101 108.800 -0.113 0.000 2.418 125 G HA2 -0.203 3.759 3.960 0.002 0.000 0.217 125 G HA3 -0.203 3.759 3.960 0.002 0.000 0.217 125 G C 1.706 176.431 174.900 -0.291 0.000 1.158 125 G CA 0.393 45.362 45.100 -0.218 0.000 0.771 125 G HN 0.151 nan 8.290 nan 0.000 0.545 126 L N -0.165 120.952 121.223 -0.176 0.000 2.056 126 L HA 0.034 4.375 4.340 0.002 0.000 0.207 126 L C 2.919 179.685 176.870 -0.173 0.000 1.078 126 L CA 0.541 55.288 54.840 -0.155 0.000 0.749 126 L CB -0.315 41.709 42.059 -0.059 0.000 0.901 126 L HN 0.179 nan 8.230 nan 0.000 0.433 127 L N -0.709 120.430 121.223 -0.142 0.000 2.046 127 L HA -0.213 4.128 4.340 0.002 0.000 0.208 127 L C 2.817 179.566 176.870 -0.202 0.000 1.077 127 L CA 1.223 55.984 54.840 -0.131 0.000 0.747 127 L CB -0.676 41.332 42.059 -0.086 0.000 0.896 127 L HN 0.257 nan 8.230 nan 0.000 0.432 128 A N -0.046 122.617 122.820 -0.262 0.000 1.873 128 A HA -0.128 4.194 4.320 0.002 0.000 0.215 128 A C 2.193 179.510 177.584 -0.445 0.000 1.186 128 A CA 1.274 53.117 52.037 -0.323 0.000 0.616 128 A CB -0.644 18.154 19.000 -0.337 0.000 0.823 128 A HN 0.351 nan 8.150 nan 0.000 0.442 129 L N -0.898 119.994 121.223 -0.551 0.000 2.217 129 L HA -0.025 4.316 4.340 0.002 0.000 0.211 129 L C 2.210 178.890 176.870 -0.317 0.000 1.107 129 L CA 0.869 55.405 54.840 -0.506 0.000 0.783 129 L CB -0.214 41.529 42.059 -0.527 0.000 0.919 129 L HN 0.487 nan 8.230 nan 0.000 0.442 130 G N -1.825 106.819 108.800 -0.260 0.000 3.434 130 G HA2 -0.081 3.880 3.960 0.002 0.000 0.258 130 G HA3 -0.081 3.880 3.960 0.002 0.000 0.258 130 G C 0.776 175.564 174.900 -0.187 0.000 1.128 130 G CA -0.131 44.862 45.100 -0.178 0.000 0.792 130 G HN 0.156 nan 8.290 nan 0.000 0.539 131 D N 0.723 120.942 120.400 -0.303 0.000 2.133 131 D HA -0.193 4.448 4.640 0.002 0.000 0.195 131 D C 1.413 177.519 176.300 -0.323 0.000 0.997 131 D CA 1.122 54.901 54.000 -0.369 0.000 0.840 131 D CB 0.008 40.470 40.800 -0.562 0.000 0.947 131 D HN 0.387 nan 8.370 nan 0.000 0.452 132 Y N -0.650 119.611 120.300 -0.065 0.000 2.546 132 Y HA 0.215 4.766 4.550 0.002 0.000 0.287 132 Y C 1.934 177.804 175.900 -0.051 0.000 1.158 132 Y CA 0.331 58.402 58.100 -0.049 0.000 1.307 132 Y CB -0.329 38.102 38.460 -0.047 0.000 1.036 132 Y HN 0.041 nan 8.280 nan 0.000 0.532 133 M N -0.501 119.117 119.600 0.030 0.000 2.502 133 M HA 0.043 4.524 4.480 0.002 0.000 0.243 133 M C 0.422 176.702 176.300 -0.033 0.000 1.130 133 M CA 0.251 55.543 55.300 -0.013 0.000 1.055 133 M CB -0.002 32.560 32.600 -0.063 0.000 1.457 133 M HN 0.154 nan 8.290 nan 0.000 0.488 134 N N 1.356 120.048 118.700 -0.013 0.000 2.714 134 N HA -0.149 4.592 4.740 0.002 0.000 0.253 134 N C -1.019 174.502 175.510 0.018 0.000 1.024 134 N CA 0.186 53.242 53.050 0.011 0.000 0.726 134 N CB -0.955 37.553 38.487 0.036 0.000 0.908 134 N HN 0.228 nan 8.380 nan 0.000 0.542 135 V N 1.161 121.069 119.914 -0.010 0.000 2.607 135 V HA 0.392 4.513 4.120 0.002 0.000 0.289 135 V C -0.070 176.137 176.094 0.188 0.000 1.053 135 V CA -0.306 62.005 62.300 0.018 0.000 0.996 135 V CB 1.551 33.342 31.823 -0.054 0.000 0.995 135 V HN 0.309 nan 8.190 nan 0.000 0.476 136 Q N 5.040 125.118 119.800 0.463 0.000 2.347 136 Q HA 0.398 4.739 4.340 0.002 0.000 0.262 136 Q C -0.749 175.367 176.000 0.194 0.000 0.980 136 Q CA -0.063 55.893 55.803 0.254 0.000 0.867 136 Q CB 1.288 30.122 28.738 0.160 0.000 1.242 136 Q HN 0.780 nan 8.270 nan 0.000 0.453 137 C N 3.468 122.844 119.300 0.126 0.000 2.482 137 C HA 0.635 5.096 4.460 0.002 0.000 0.317 137 C C -1.023 174.045 174.990 0.129 0.000 1.197 137 C CA -0.386 58.698 59.018 0.110 0.000 1.432 137 C CB 0.839 28.616 27.740 0.062 0.000 2.062 137 C HN 0.949 nan 8.230 nan 0.000 0.471 138 H N 3.065 122.142 119.070 0.013 0.000 2.572 138 H HA 0.698 5.255 4.556 0.002 0.000 0.359 138 H C -0.278 175.050 175.328 -0.000 0.000 1.134 138 H CA 0.292 56.340 56.048 -0.000 0.000 1.187 138 H CB 1.884 31.644 29.762 -0.003 0.000 1.597 138 H HN 0.943 nan 8.280 nan 0.000 0.524 139 A N 3.756 126.200 122.820 -0.628 0.000 2.252 139 A HA 0.370 4.691 4.320 0.002 0.000 0.309 139 A C -0.452 176.791 177.584 -0.568 0.000 1.285 139 A CA -0.515 51.258 52.037 -0.440 0.000 0.900 139 A CB -0.276 18.564 19.000 -0.267 0.000 1.157 139 A HN 0.789 nan 8.150 nan 0.000 0.536 140 C N 5.220 124.382 119.300 -0.231 0.000 2.135 140 C HA 0.555 5.016 4.460 0.002 0.000 0.345 140 C C 0.238 175.202 174.990 -0.045 0.000 1.067 140 C CA -0.389 58.584 59.018 -0.075 0.000 1.517 140 C CB -2.354 25.401 27.740 0.025 0.000 1.923 140 C HN 0.672 nan 8.230 nan 0.000 0.466 141 I N 0.959 121.503 120.570 -0.042 0.000 2.785 141 I HA 0.796 4.967 4.170 0.002 0.000 0.302 141 I C 0.615 176.738 176.117 0.009 0.000 1.069 141 I CA -0.582 60.709 61.300 -0.016 0.000 1.045 141 I CB 1.373 39.354 38.000 -0.031 0.000 1.236 141 I HN 0.515 nan 8.210 nan 0.000 0.429 142 G N 1.956 110.771 108.800 0.025 0.000 2.647 142 G HA2 0.363 4.324 3.960 0.002 0.000 0.234 142 G HA3 0.363 4.324 3.960 0.002 0.000 0.234 142 G C 0.943 175.858 174.900 0.025 0.000 1.252 142 G CA 0.267 45.385 45.100 0.031 0.000 0.846 142 G HN 1.878 nan 8.290 nan 0.000 0.589 143 G N -0.504 108.311 108.800 0.026 0.000 2.143 143 G HA2 -0.190 3.771 3.960 0.002 0.000 0.249 143 G HA3 -0.190 3.771 3.960 0.002 0.000 0.249 143 G C 0.450 175.362 174.900 0.020 0.000 0.981 143 G CA 0.777 45.891 45.100 0.024 0.000 0.665 143 G HN 1.072 nan 8.290 nan 0.000 0.528 144 T N 0.454 115.020 114.554 0.020 0.000 2.912 144 T HA 0.497 4.848 4.350 0.002 0.000 0.288 144 T C 0.144 174.859 174.700 0.025 0.000 1.030 144 T CA -0.493 61.620 62.100 0.022 0.000 1.020 144 T CB 1.315 70.197 68.868 0.023 0.000 1.056 144 T HN 0.308 nan 8.240 nan 0.000 0.480 145 N N 2.259 120.975 118.700 0.025 0.000 2.440 145 N HA -0.025 4.717 4.740 0.002 0.000 0.265 145 N C 1.170 176.694 175.510 0.023 0.000 1.239 145 N CA 0.234 53.296 53.050 0.020 0.000 0.909 145 N CB 0.875 39.371 38.487 0.015 0.000 1.066 145 N HN 0.303 nan 8.380 nan 0.000 0.474 146 V N 4.054 123.976 119.914 0.014 0.000 2.515 146 V HA -0.106 4.015 4.120 0.002 0.000 0.250 146 V C 2.202 178.297 176.094 0.001 0.000 1.058 146 V CA 2.113 64.419 62.300 0.010 0.000 1.064 146 V CB -0.679 31.145 31.823 0.001 0.000 0.675 146 V HN 0.829 nan 8.190 nan 0.000 0.461 147 G N -0.184 108.613 108.800 -0.004 0.000 2.403 147 G HA2 -0.238 3.723 3.960 0.002 0.000 0.216 147 G HA3 -0.238 3.723 3.960 0.002 0.000 0.216 147 G C 1.469 176.356 174.900 -0.021 0.000 1.154 147 G CA 0.851 45.943 45.100 -0.014 0.000 0.784 147 G HN 0.545 nan 8.290 nan 0.000 0.538 148 E N 1.080 121.272 120.200 -0.013 0.000 2.110 148 E HA -0.131 4.221 4.350 0.002 0.000 0.193 148 E C 1.942 178.511 176.600 -0.052 0.000 0.988 148 E CA 1.334 57.719 56.400 -0.025 0.000 0.804 148 E CB -0.371 29.331 29.700 0.003 0.000 0.745 148 E HN 0.264 nan 8.360 nan 0.000 0.458 149 D N -0.126 120.275 120.400 0.002 0.000 2.097 149 D HA -0.127 4.514 4.640 0.002 0.000 0.195 149 D C 1.998 178.251 176.300 -0.078 0.000 0.989 149 D CA 1.228 55.238 54.000 0.016 0.000 0.827 149 D CB -0.095 40.765 40.800 0.100 0.000 0.966 149 D HN 0.320 nan 8.370 nan 0.000 0.456 150 I N 0.303 120.843 120.570 -0.050 0.000 2.252 150 I HA -0.194 3.977 4.170 0.002 0.000 0.245 150 I C 2.711 178.788 176.117 -0.066 0.000 1.102 150 I CA 0.590 61.858 61.300 -0.054 0.000 1.385 150 I CB -0.150 37.826 38.000 -0.040 0.000 1.064 150 I HN -0.064 nan 8.210 nan 0.000 0.414 151 R N 1.133 121.592 120.500 -0.069 0.000 2.073 151 R HA -0.180 4.161 4.340 0.002 0.000 0.234 151 R C 2.336 178.589 176.300 -0.078 0.000 1.134 151 R CA 1.349 57.414 56.100 -0.059 0.000 0.952 151 R CB 0.018 30.284 30.300 -0.057 0.000 0.850 151 R HN 0.152 nan 8.270 nan 0.000 0.433 152 K N 0.677 120.963 120.400 -0.190 0.000 2.032 152 K HA -0.163 4.159 4.320 0.002 0.000 0.209 152 K C 2.148 178.654 176.600 -0.157 0.000 1.048 152 K CA 1.335 57.452 56.287 -0.284 0.000 0.927 152 K CB -0.424 31.607 32.500 -0.782 0.000 0.712 152 K HN 0.308 nan 8.250 nan 0.000 0.441 153 L N 1.039 122.169 121.223 -0.154 0.000 2.131 153 L HA -0.197 4.144 4.340 0.002 0.000 0.210 153 L C 1.909 178.753 176.870 -0.045 0.000 1.092 153 L CA 1.046 55.840 54.840 -0.076 0.000 0.759 153 L CB -0.425 41.599 42.059 -0.059 0.000 0.903 153 L HN 0.112 nan 8.230 nan 0.000 0.435 154 D N -0.822 119.559 120.400 -0.031 0.000 2.123 154 D HA -0.202 4.439 4.640 0.002 0.000 0.200 154 D C 1.919 178.214 176.300 -0.008 0.000 0.976 154 D CA 1.016 55.003 54.000 -0.022 0.000 0.831 154 D CB -0.167 40.623 40.800 -0.016 0.000 0.974 154 D HN 0.278 nan 8.370 nan 0.000 0.469 155 Y N 1.117 121.358 120.300 -0.098 0.000 2.256 155 Y HA -0.028 4.523 4.550 0.002 0.000 0.288 155 Y C 0.779 176.613 175.900 -0.110 0.000 1.155 155 Y CA 1.645 59.688 58.100 -0.095 0.000 1.203 155 Y CB 0.167 38.568 38.460 -0.098 0.000 0.980 155 Y HN 0.052 nan 8.280 nan 0.000 0.530 156 G N 1.623 110.403 108.800 -0.033 0.000 3.373 156 G HA2 -0.083 3.878 3.960 0.002 0.000 0.685 156 G HA3 -0.083 3.878 3.960 0.002 0.000 0.685 156 G C -1.558 173.274 174.900 -0.114 0.000 1.166 156 G CA -0.646 44.368 45.100 -0.144 0.000 1.063 156 G HN 0.192 nan 8.290 nan 0.000 0.481 157 Q N 1.626 121.364 119.800 -0.102 0.000 2.333 157 Q HA 0.439 4.780 4.340 0.002 0.000 0.265 157 Q C 1.127 177.065 176.000 -0.103 0.000 0.989 157 Q CA -0.710 55.047 55.803 -0.076 0.000 0.842 157 Q CB 1.247 30.005 28.738 0.033 0.000 1.262 157 Q HN 0.798 nan 8.270 nan 0.000 0.451 158 H N 0.256 119.351 119.070 0.041 0.000 2.353 158 H HA -0.017 4.541 4.556 0.002 0.000 0.300 158 H C 0.364 175.709 175.328 0.028 0.000 1.090 158 H CA 1.064 57.127 56.048 0.025 0.000 1.327 158 H CB 0.521 30.295 29.762 0.020 0.000 1.383 158 H HN 0.186 nan 8.280 nan 0.000 0.508 159 V N 1.236 121.244 119.914 0.157 0.000 2.531 159 V HA 0.248 4.370 4.120 0.002 0.000 0.301 159 V C -0.660 175.485 176.094 0.086 0.000 1.034 159 V CA -0.891 61.470 62.300 0.102 0.000 0.865 159 V CB 2.515 34.394 31.823 0.093 0.000 0.995 159 V HN -0.081 nan 8.190 nan 0.000 0.424 160 V N 3.985 123.937 119.914 0.064 0.000 2.347 160 V HA 0.743 4.865 4.120 0.002 0.000 0.280 160 V C 0.473 176.580 176.094 0.022 0.000 1.021 160 V CA -0.416 61.917 62.300 0.056 0.000 0.847 160 V CB 1.481 33.336 31.823 0.054 0.000 0.990 160 V HN 0.990 nan 8.190 nan 0.000 0.444 161 A N 4.020 126.841 122.820 0.003 0.000 2.292 161 A HA 0.973 5.295 4.320 0.002 0.000 0.319 161 A C 0.367 177.921 177.584 -0.049 0.000 1.206 161 A CA 0.238 52.264 52.037 -0.018 0.000 0.835 161 A CB 1.134 20.132 19.000 -0.004 0.000 1.164 161 A HN 1.247 nan 8.150 nan 0.000 0.505 162 G N 0.234 109.003 108.800 -0.051 0.000 2.488 162 G HA2 0.593 4.554 3.960 0.002 0.000 0.301 162 G HA3 0.593 4.554 3.960 0.002 0.000 0.301 162 G C -0.497 174.371 174.900 -0.054 0.000 1.339 162 G CA 0.142 45.210 45.100 -0.053 0.000 0.803 162 G HN 1.169 nan 8.290 nan 0.000 0.482 163 T N -0.723 113.813 114.554 -0.031 0.000 2.913 163 T HA 0.542 4.893 4.350 0.002 0.000 0.287 163 T C -1.886 172.830 174.700 0.026 0.000 1.008 163 T CA -1.392 60.699 62.100 -0.016 0.000 1.067 163 T CB 2.195 71.080 68.868 0.029 0.000 0.996 163 T HN 0.125 nan 8.240 nan 0.000 0.513 164 P HA 0.037 nan 4.420 nan 0.000 0.221 164 P C 1.770 179.158 177.300 0.145 0.000 1.150 164 P CA 0.870 64.023 63.100 0.089 0.000 0.800 164 P CB -0.291 31.485 31.700 0.128 0.000 0.787 165 G N 0.677 109.569 108.800 0.154 0.000 2.604 165 G HA2 -0.297 3.664 3.960 0.002 0.000 0.216 165 G HA3 -0.297 3.664 3.960 0.002 0.000 0.216 165 G C 1.812 176.786 174.900 0.122 0.000 1.265 165 G CA 1.019 46.204 45.100 0.141 0.000 0.804 165 G HN 0.131 nan 8.290 nan 0.000 0.579 166 R N 0.158 120.706 120.500 0.080 0.000 2.117 166 R HA -0.057 4.284 4.340 0.002 0.000 0.243 166 R C 2.631 178.959 176.300 0.046 0.000 1.143 166 R CA 1.661 57.792 56.100 0.051 0.000 0.968 166 R CB -1.050 29.271 30.300 0.036 0.000 0.863 166 R HN 0.261 nan 8.270 nan 0.000 0.444 167 V N 0.241 120.192 119.914 0.062 0.000 2.343 167 V HA -0.191 3.930 4.120 0.002 0.000 0.247 167 V C 2.036 178.173 176.094 0.072 0.000 1.051 167 V CA 1.905 64.237 62.300 0.054 0.000 1.036 167 V CB -0.688 31.164 31.823 0.049 0.000 0.654 167 V HN 0.284 nan 8.190 nan 0.000 0.451 168 F N 1.530 121.452 119.950 -0.045 0.000 2.186 168 F HA -0.118 4.410 4.527 0.001 0.000 0.299 168 F C 2.185 177.922 175.800 -0.106 0.000 1.090 168 F CA 1.718 59.669 58.000 -0.081 0.000 1.307 168 F CB -0.452 38.523 39.000 -0.041 0.000 1.019 168 F HN 0.284 nan 8.300 nan 0.000 0.489 169 D N 0.160 120.505 120.400 -0.091 0.000 2.106 169 D HA -0.228 4.413 4.640 0.002 0.000 0.191 169 D C 2.126 178.288 176.300 -0.230 0.000 0.997 169 D CA 1.860 55.757 54.000 -0.172 0.000 0.834 169 D CB -0.182 40.592 40.800 -0.044 0.000 0.956 169 D HN 0.143 nan 8.370 nan 0.000 0.448 170 M N 0.047 119.559 119.600 -0.146 0.000 2.108 170 M HA -0.104 4.377 4.480 0.002 0.000 0.261 170 M C 2.575 178.746 176.300 -0.216 0.000 1.066 170 M CA 0.885 56.103 55.300 -0.136 0.000 1.107 170 M CB -0.871 31.691 32.600 -0.064 0.000 1.356 170 M HN 0.205 nan 8.290 nan 0.000 0.406 171 I N 0.158 120.552 120.570 -0.293 0.000 2.163 171 I HA -0.311 3.861 4.170 0.002 0.000 0.240 171 I C 2.584 178.331 176.117 -0.617 0.000 1.081 171 I CA 1.332 62.392 61.300 -0.401 0.000 1.353 171 I CB -0.420 37.345 38.000 -0.391 0.000 1.054 171 I HN 0.343 nan 8.210 nan 0.000 0.407 172 R N 0.917 120.903 120.500 -0.857 0.000 2.189 172 R HA -0.114 4.227 4.340 0.002 0.000 0.223 172 R C 2.230 178.281 176.300 -0.416 0.000 1.092 172 R CA 0.968 56.570 56.100 -0.830 0.000 0.989 172 R CB -0.499 29.195 30.300 -1.011 0.000 0.876 172 R HN 0.240 nan 8.270 nan 0.000 0.457 173 R N 1.004 121.303 120.500 -0.335 0.000 2.235 173 R HA 0.067 4.408 4.340 0.002 0.000 0.213 173 R C 0.166 176.376 176.300 -0.149 0.000 1.059 173 R CA 0.574 56.555 56.100 -0.197 0.000 0.997 173 R CB 0.111 30.311 30.300 -0.167 0.000 0.884 173 R HN 0.276 nan 8.270 nan 0.000 0.462 174 R N -1.577 118.818 120.500 -0.174 0.000 3.936 174 R HA -0.149 4.192 4.340 0.002 0.000 0.366 174 R C 0.753 176.997 176.300 -0.092 0.000 1.158 174 R CA 0.649 56.680 56.100 -0.115 0.000 0.969 174 R CB -2.172 28.085 30.300 -0.071 0.000 1.504 174 R HN 0.151 nan 8.270 nan 0.000 0.538 175 S N 0.182 115.820 115.700 -0.104 0.000 2.395 175 S HA 0.002 4.474 4.470 0.002 0.000 0.225 175 S C 0.753 175.311 174.600 -0.070 0.000 1.027 175 S CA 0.478 58.631 58.200 -0.078 0.000 0.965 175 S CB 0.095 63.251 63.200 -0.073 0.000 0.812 175 S HN 0.265 nan 8.310 nan 0.000 0.482 176 L N 3.667 124.840 121.223 -0.084 0.000 2.262 176 L HA 0.441 4.782 4.340 0.002 0.000 0.288 176 L C -0.662 176.172 176.870 -0.059 0.000 1.035 176 L CA -0.403 54.400 54.840 -0.063 0.000 0.820 176 L CB 0.439 42.463 42.059 -0.059 0.000 1.204 176 L HN -0.113 nan 8.230 nan 0.000 0.424 177 R N 2.953 123.429 120.500 -0.040 0.000 2.312 177 R HA 0.448 4.790 4.340 0.002 0.000 0.311 177 R C 0.692 176.984 176.300 -0.014 0.000 1.004 177 R CA 0.190 56.275 56.100 -0.026 0.000 0.902 177 R CB 1.119 31.403 30.300 -0.027 0.000 1.073 177 R HN 0.742 nan 8.270 nan 0.000 0.457 178 T N -1.844 112.711 114.554 0.001 0.000 3.084 178 T HA 0.114 4.465 4.350 0.002 0.000 0.270 178 T C 1.359 176.060 174.700 0.002 0.000 1.008 178 T CA -0.354 61.749 62.100 0.006 0.000 0.900 178 T CB 0.278 69.162 68.868 0.027 0.000 1.084 178 T HN 0.490 nan 8.240 nan 0.000 0.538 179 R N 1.093 121.592 120.500 -0.000 0.000 2.105 179 R HA 0.057 4.398 4.340 0.002 0.000 0.239 179 R C 2.064 178.361 176.300 -0.004 0.000 1.135 179 R CA 1.609 57.707 56.100 -0.003 0.000 0.967 179 R CB -0.444 29.853 30.300 -0.005 0.000 0.861 179 R HN 0.476 nan 8.270 nan 0.000 0.442 180 A N 0.110 122.929 122.820 -0.002 0.000 2.308 180 A HA 0.247 4.569 4.320 0.002 0.000 0.217 180 A C 0.664 178.253 177.584 0.007 0.000 1.216 180 A CA -0.404 51.635 52.037 0.003 0.000 0.864 180 A CB 0.187 19.191 19.000 0.007 0.000 0.902 180 A HN 0.181 nan 8.150 nan 0.000 0.499 181 I N 1.539 122.110 120.570 0.002 0.000 2.664 181 I HA -0.059 4.113 4.170 0.002 0.000 0.284 181 I C 1.402 177.517 176.117 -0.003 0.000 1.154 181 I CA 0.273 61.574 61.300 0.002 0.000 1.402 181 I CB 0.831 38.828 38.000 -0.005 0.000 1.395 181 I HN 0.419 nan 8.210 nan 0.000 0.545 182 K N 5.683 126.087 120.400 0.006 0.000 2.391 182 K HA 0.327 4.648 4.320 0.002 0.000 0.197 182 K C 0.187 176.793 176.600 0.010 0.000 1.087 182 K CA 0.066 56.357 56.287 0.006 0.000 1.012 182 K CB 0.755 33.263 32.500 0.013 0.000 0.925 182 K HN 0.441 nan 8.250 nan 0.000 0.547 183 M N 2.012 121.619 119.600 0.013 0.000 2.321 183 M HA 0.342 4.824 4.480 0.002 0.000 0.315 183 M C -1.686 174.616 176.300 0.002 0.000 1.052 183 M CA -1.135 54.174 55.300 0.015 0.000 0.936 183 M CB 2.562 35.178 32.600 0.026 0.000 1.639 183 M HN 0.008 nan 8.290 nan 0.000 0.433 184 L N 4.626 125.850 121.223 0.002 0.000 2.316 184 L HA 0.591 4.932 4.340 0.002 0.000 0.280 184 L C -1.374 175.468 176.870 -0.046 0.000 1.006 184 L CA -0.467 54.364 54.840 -0.015 0.000 0.836 184 L CB 1.439 43.507 42.059 0.015 0.000 1.221 184 L HN 0.470 nan 8.230 nan 0.000 0.418 185 V N 6.536 126.378 119.914 -0.120 0.000 2.383 185 V HA 0.366 4.487 4.120 0.002 0.000 0.275 185 V C 0.197 176.130 176.094 -0.268 0.000 1.036 185 V CA -0.487 61.668 62.300 -0.243 0.000 0.889 185 V CB 1.371 32.907 31.823 -0.478 0.000 0.985 185 V HN 0.587 nan 8.190 nan 0.000 0.459 186 L N 4.326 125.417 121.223 -0.220 0.000 2.287 186 L HA 0.428 4.770 4.340 0.002 0.000 0.280 186 L C -0.033 176.694 176.870 -0.239 0.000 1.055 186 L CA -0.333 54.383 54.840 -0.207 0.000 0.863 186 L CB 0.921 42.903 42.059 -0.129 0.000 1.245 186 L HN 0.587 nan 8.230 nan 0.000 0.432 187 D N 3.394 123.616 120.400 -0.297 0.000 2.339 187 D HA 0.046 4.687 4.640 0.002 0.000 0.245 187 D C 0.441 176.661 176.300 -0.133 0.000 1.115 187 D CA 0.199 54.076 54.000 -0.205 0.000 0.917 187 D CB 0.870 41.576 40.800 -0.156 0.000 1.192 187 D HN 0.362 nan 8.370 nan 0.000 0.428 188 E N 1.017 121.179 120.200 -0.064 0.000 2.297 188 E HA -0.249 4.103 4.350 0.002 0.000 0.228 188 E C 0.776 177.327 176.600 -0.082 0.000 1.213 188 E CA 0.740 57.090 56.400 -0.083 0.000 0.712 188 E CB -1.905 27.706 29.700 -0.149 0.000 1.202 188 E HN 0.509 nan 8.360 nan 0.000 0.376 189 A N 1.052 123.845 122.820 -0.045 0.000 1.948 189 A HA -0.274 4.047 4.320 0.002 0.000 0.220 189 A C 1.943 179.519 177.584 -0.013 0.000 1.177 189 A CA 2.063 54.076 52.037 -0.040 0.000 0.636 189 A CB -0.204 18.792 19.000 -0.007 0.000 0.815 189 A HN 0.496 nan 8.150 nan 0.000 0.449 190 D N -0.171 120.239 120.400 0.015 0.000 2.123 190 D HA -0.186 4.455 4.640 0.002 0.000 0.200 190 D C 1.688 178.010 176.300 0.036 0.000 0.976 190 D CA 1.525 55.550 54.000 0.040 0.000 0.831 190 D CB -0.706 40.138 40.800 0.074 0.000 0.974 190 D HN 0.452 nan 8.370 nan 0.000 0.469 191 E N 0.465 120.672 120.200 0.011 0.000 2.038 191 E HA -0.172 4.179 4.350 0.002 0.000 0.195 191 E C 2.176 178.807 176.600 0.052 0.000 1.000 191 E CA 1.268 57.687 56.400 0.032 0.000 0.803 191 E CB -0.330 29.355 29.700 -0.024 0.000 0.750 191 E HN 0.080 nan 8.360 nan 0.000 0.448 192 M N -0.168 119.382 119.600 -0.084 0.000 2.195 192 M HA -0.117 4.364 4.480 0.002 0.000 0.260 192 M C 1.787 178.083 176.300 -0.007 0.000 1.066 192 M CA 1.257 56.460 55.300 -0.163 0.000 1.089 192 M CB -0.785 31.673 32.600 -0.238 0.000 1.377 192 M HN 0.178 nan 8.290 nan 0.000 0.411 193 L N 0.608 121.836 121.223 0.009 0.000 2.653 193 L HA 0.059 4.400 4.340 0.002 0.000 0.231 193 L C 0.518 177.417 176.870 0.049 0.000 1.153 193 L CA -0.591 54.260 54.840 0.019 0.000 0.933 193 L CB -0.656 41.425 42.059 0.037 0.000 1.175 193 L HN 0.309 nan 8.230 nan 0.000 0.473 194 N N 0.408 119.155 118.700 0.078 0.000 2.445 194 N HA 0.020 4.762 4.740 0.002 0.000 0.264 194 N C -0.043 175.496 175.510 0.048 0.000 1.227 194 N CA -0.597 52.492 53.050 0.065 0.000 0.963 194 N CB 0.487 39.018 38.487 0.073 0.000 1.188 194 N HN -0.056 nan 8.380 nan 0.000 0.491 195 K N -0.291 120.121 120.400 0.020 0.000 2.466 195 K HA 0.178 4.499 4.320 0.002 0.000 0.278 195 K C 0.688 177.273 176.600 -0.024 0.000 1.048 195 K CA 1.059 57.344 56.287 -0.004 0.000 1.088 195 K CB -0.745 31.749 32.500 -0.011 0.000 0.884 195 K HN 0.848 nan 8.250 nan 0.000 0.478 196 G N 4.281 113.050 108.800 -0.051 0.000 2.882 196 G HA2 -0.273 3.689 3.960 0.002 0.000 0.198 196 G HA3 -0.273 3.689 3.960 0.002 0.000 0.198 196 G C 0.705 175.509 174.900 -0.161 0.000 1.977 196 G CA 0.047 45.063 45.100 -0.139 0.000 1.541 196 G HN 0.583 nan 8.290 nan 0.000 0.567 197 F N 1.806 121.734 119.950 -0.037 0.000 2.270 197 F HA 0.229 4.757 4.527 0.002 0.000 0.295 197 F C 2.705 178.468 175.800 -0.062 0.000 1.087 197 F CA 1.538 59.509 58.000 -0.048 0.000 1.365 197 F CB 0.005 38.976 39.000 -0.048 0.000 1.056 197 F HN 0.276 nan 8.300 nan 0.000 0.506 198 K N 0.895 121.370 120.400 0.126 0.000 2.097 198 K HA -0.349 3.972 4.320 0.002 0.000 0.214 198 K C 1.992 178.599 176.600 0.012 0.000 1.052 198 K CA 2.339 58.641 56.287 0.025 0.000 0.932 198 K CB -0.279 32.216 32.500 -0.010 0.000 0.716 198 K HN 0.352 nan 8.250 nan 0.000 0.455 199 E N -0.030 120.183 120.200 0.022 0.000 2.107 199 E HA -0.190 4.161 4.350 0.002 0.000 0.191 199 E C 1.989 178.596 176.600 0.012 0.000 0.982 199 E CA 0.881 57.308 56.400 0.044 0.000 0.809 199 E CB 0.096 29.809 29.700 0.022 0.000 0.756 199 E HN 0.421 nan 8.360 nan 0.000 0.459 200 Q N 0.295 120.091 119.800 -0.007 0.000 2.061 200 Q HA -0.198 4.144 4.340 0.002 0.000 0.204 200 Q C 2.264 178.217 176.000 -0.077 0.000 0.984 200 Q CA 1.510 57.275 55.803 -0.063 0.000 0.846 200 Q CB -0.135 28.657 28.738 0.090 0.000 0.902 200 Q HN 0.389 nan 8.270 nan 0.000 0.421 201 I N 0.104 120.670 120.570 -0.006 0.000 2.163 201 I HA -0.289 3.882 4.170 0.002 0.000 0.243 201 I C 2.314 178.425 176.117 -0.010 0.000 1.085 201 I CA 1.502 62.776 61.300 -0.043 0.000 1.347 201 I CB -1.407 36.528 38.000 -0.109 0.000 1.044 201 I HN 0.253 nan 8.210 nan 0.000 0.408 202 Y N 2.418 122.625 120.300 -0.154 0.000 2.114 202 Y HA -0.292 4.259 4.550 0.001 0.000 0.282 202 Y C 2.362 178.237 175.900 -0.041 0.000 1.165 202 Y CA 1.748 59.775 58.100 -0.123 0.000 1.148 202 Y CB -0.545 37.833 38.460 -0.136 0.000 0.972 202 Y HN 0.236 nan 8.280 nan 0.000 0.504 203 D N -0.570 119.659 120.400 -0.285 0.000 2.104 203 D HA -0.188 4.453 4.640 0.002 0.000 0.194 203 D C 2.467 178.682 176.300 -0.142 0.000 0.994 203 D CA 1.869 55.579 54.000 -0.484 0.000 0.830 203 D CB -0.516 39.583 40.800 -1.169 0.000 0.959 203 D HN 0.310 nan 8.370 nan 0.000 0.452 204 V N 0.591 120.455 119.914 -0.083 0.000 2.255 204 V HA -0.293 3.828 4.120 0.002 0.000 0.247 204 V C 2.252 178.451 176.094 0.174 0.000 1.051 204 V CA 1.705 64.107 62.300 0.170 0.000 1.018 204 V CB -0.827 31.058 31.823 0.103 0.000 0.641 204 V HN 0.205 nan 8.190 nan 0.000 0.445 205 Y N 1.326 121.611 120.300 -0.025 0.000 2.139 205 Y HA -0.321 4.230 4.550 0.002 0.000 0.282 205 Y C 2.721 178.603 175.900 -0.030 0.000 1.179 205 Y CA 1.969 60.053 58.100 -0.026 0.000 1.161 205 Y CB -0.163 38.273 38.460 -0.040 0.000 0.970 205 Y HN 0.122 nan 8.280 nan 0.000 0.511 206 R N -1.309 119.226 120.500 0.057 0.000 2.193 206 R HA -0.184 4.157 4.340 0.002 0.000 0.229 206 R C 1.162 177.359 176.300 -0.172 0.000 1.110 206 R CA 1.442 57.485 56.100 -0.094 0.000 0.988 206 R CB -0.486 29.649 30.300 -0.275 0.000 0.871 206 R HN 0.465 nan 8.270 nan 0.000 0.458 207 Y N 0.325 120.600 120.300 -0.042 0.000 2.466 207 Y HA 0.188 4.739 4.550 0.001 0.000 0.272 207 Y C 0.762 176.619 175.900 -0.072 0.000 1.169 207 Y CA -0.128 57.954 58.100 -0.030 0.000 1.285 207 Y CB 0.359 38.833 38.460 0.023 0.000 1.078 207 Y HN -0.122 nan 8.280 nan 0.000 0.523 208 L N 1.303 122.504 121.223 -0.037 0.000 2.399 208 L HA 0.344 4.685 4.340 0.002 0.000 0.266 208 L C -2.107 174.686 176.870 -0.128 0.000 1.114 208 L CA -2.298 52.481 54.840 -0.102 0.000 0.804 208 L CB 0.393 42.332 42.059 -0.200 0.000 1.146 208 L HN -0.129 nan 8.230 nan 0.000 0.451 209 P HA 0.089 nan 4.420 nan 0.000 0.269 209 P C -2.064 175.183 177.300 -0.089 0.000 1.215 209 P CA -0.963 62.096 63.100 -0.068 0.000 0.780 209 P CB -0.008 31.668 31.700 -0.040 0.000 0.898 210 P HA -0.246 nan 4.420 nan 0.000 0.218 210 P C 0.514 177.798 177.300 -0.026 0.000 1.165 210 P CA 2.244 65.321 63.100 -0.038 0.000 0.922 210 P CB -0.332 31.359 31.700 -0.016 0.000 0.794 211 A N -1.337 121.474 122.820 -0.016 0.000 3.181 211 A HA 0.262 4.584 4.320 0.002 0.000 0.293 211 A C 0.190 177.774 177.584 0.000 0.000 1.346 211 A CA -0.095 51.944 52.037 0.004 0.000 1.018 211 A CB -0.998 18.008 19.000 0.011 0.000 1.093 211 A HN 0.034 nan 8.150 nan 0.000 0.629 212 T N 1.480 116.019 114.554 -0.024 0.000 2.834 212 T HA 0.128 4.479 4.350 0.002 0.000 0.298 212 T C 0.360 175.076 174.700 0.026 0.000 0.966 212 T CA 0.240 62.326 62.100 -0.023 0.000 1.141 212 T CB 0.509 69.324 68.868 -0.089 0.000 0.905 212 T HN 0.688 nan 8.240 nan 0.000 0.535 213 Q N 3.266 123.085 119.800 0.032 0.000 2.289 213 Q HA 0.233 4.574 4.340 0.002 0.000 0.273 213 Q C -1.023 175.017 176.000 0.068 0.000 1.029 213 Q CA -0.209 55.624 55.803 0.051 0.000 0.896 213 Q CB 0.439 29.200 28.738 0.040 0.000 1.182 213 Q HN 0.424 nan 8.270 nan 0.000 0.385 214 V N 5.067 125.043 119.914 0.103 0.000 2.435 214 V HA 0.412 4.533 4.120 0.002 0.000 0.290 214 V C -0.507 175.641 176.094 0.089 0.000 1.030 214 V CA -0.671 61.708 62.300 0.132 0.000 0.881 214 V CB 1.787 33.767 31.823 0.261 0.000 0.983 214 V HN 0.621 nan 8.190 nan 0.000 0.445 215 V N 6.251 126.196 119.914 0.052 0.000 2.443 215 V HA 0.451 4.572 4.120 0.002 0.000 0.293 215 V C -0.795 175.295 176.094 -0.006 0.000 1.021 215 V CA -0.562 61.753 62.300 0.025 0.000 0.848 215 V CB 1.637 33.468 31.823 0.014 0.000 0.998 215 V HN 0.519 nan 8.190 nan 0.000 0.424 216 L N 6.166 127.401 121.223 0.019 0.000 2.307 216 L HA 0.618 4.959 4.340 0.002 0.000 0.284 216 L C -0.282 176.595 176.870 0.012 0.000 1.023 216 L CA -0.303 54.542 54.840 0.009 0.000 0.810 216 L CB 1.551 43.637 42.059 0.044 0.000 1.231 216 L HN 0.403 nan 8.230 nan 0.000 0.423 217 I N 2.420 122.990 120.570 -0.000 0.000 2.497 217 I HA 0.466 4.637 4.170 0.002 0.000 0.284 217 I C -0.358 175.801 176.117 0.070 0.000 1.060 217 I CA -0.098 61.237 61.300 0.058 0.000 1.071 217 I CB 1.642 39.705 38.000 0.105 0.000 1.216 217 I HN 0.565 nan 8.210 nan 0.000 0.442 218 S N 3.130 118.885 115.700 0.092 0.000 2.535 218 S HA 0.616 5.087 4.470 0.002 0.000 0.272 218 S C 0.730 175.411 174.600 0.136 0.000 1.149 218 S CA 0.175 58.453 58.200 0.129 0.000 0.888 218 S CB 1.907 65.181 63.200 0.122 0.000 1.110 218 S HN 0.711 nan 8.310 nan 0.000 0.463 219 A N 2.377 125.299 122.820 0.171 0.000 1.986 219 A HA 0.098 4.420 4.320 0.002 0.000 0.220 219 A C 1.301 178.919 177.584 0.058 0.000 1.171 219 A CA 2.125 54.204 52.037 0.070 0.000 0.640 219 A CB -0.596 18.379 19.000 -0.042 0.000 0.811 219 A HN 0.791 nan 8.150 nan 0.000 0.451 220 T N -0.435 114.208 114.554 0.149 0.000 2.812 220 T HA 0.597 4.948 4.350 0.002 0.000 0.282 220 T C -0.938 173.860 174.700 0.164 0.000 0.990 220 T CA -0.479 61.724 62.100 0.172 0.000 0.960 220 T CB 0.430 69.452 68.868 0.256 0.000 0.948 220 T HN 0.169 nan 8.240 nan 0.000 0.438 221 L N 6.877 128.180 121.223 0.133 0.000 2.480 221 L HA 0.348 4.689 4.340 0.002 0.000 0.253 221 L C -2.330 174.598 176.870 0.097 0.000 1.324 221 L CA -1.754 53.139 54.840 0.088 0.000 0.916 221 L CB 1.533 43.614 42.059 0.037 0.000 1.160 221 L HN 0.462 nan 8.230 nan 0.000 0.503 222 P HA -0.111 nan 4.420 nan 0.000 0.266 222 P C 0.789 178.176 177.300 0.145 0.000 1.186 222 P CA 0.190 63.385 63.100 0.159 0.000 0.767 222 P CB 0.527 32.310 31.700 0.139 0.000 0.820 223 H N 2.652 121.793 119.070 0.119 0.000 2.457 223 H HA -0.149 4.409 4.556 0.002 0.000 0.297 223 H C 1.188 176.593 175.328 0.128 0.000 1.092 223 H CA 1.873 58.017 56.048 0.159 0.000 1.309 223 H CB 0.312 30.182 29.762 0.179 0.000 1.382 223 H HN 0.530 nan 8.280 nan 0.000 0.535 224 E N -0.224 120.108 120.200 0.220 0.000 2.047 224 E HA -0.137 4.214 4.350 0.002 0.000 0.191 224 E C 2.340 178.976 176.600 0.059 0.000 0.987 224 E CA 1.158 57.645 56.400 0.146 0.000 0.799 224 E CB 0.038 29.803 29.700 0.107 0.000 0.752 224 E HN 0.329 nan 8.360 nan 0.000 0.449 225 I N 1.149 121.740 120.570 0.034 0.000 2.208 225 I HA -0.278 3.893 4.170 0.002 0.000 0.245 225 I C 2.209 178.259 176.117 -0.112 0.000 1.097 225 I CA 1.298 62.595 61.300 -0.005 0.000 1.363 225 I CB -0.340 37.668 38.000 0.014 0.000 1.051 225 I HN 0.105 nan 8.210 nan 0.000 0.413 226 L N -0.172 120.915 121.223 -0.227 0.000 2.275 226 L HA -0.165 4.177 4.340 0.002 0.000 0.215 226 L C 2.168 178.746 176.870 -0.487 0.000 1.119 226 L CA 1.102 55.601 54.840 -0.569 0.000 0.790 226 L CB -0.536 40.911 42.059 -1.019 0.000 0.919 226 L HN 0.348 nan 8.230 nan 0.000 0.443 227 E N 0.030 120.143 120.200 -0.145 0.000 2.371 227 E HA -0.152 4.199 4.350 0.002 0.000 0.194 227 E C 2.132 178.714 176.600 -0.030 0.000 1.012 227 E CA 0.826 57.246 56.400 0.032 0.000 0.860 227 E CB 0.079 29.864 29.700 0.141 0.000 0.811 227 E HN 0.590 nan 8.360 nan 0.000 0.502 228 M N -0.100 119.453 119.600 -0.077 0.000 2.486 228 M HA 0.053 4.535 4.480 0.002 0.000 0.264 228 M C 2.193 178.349 176.300 -0.240 0.000 1.125 228 M CA 1.342 56.598 55.300 -0.073 0.000 1.144 228 M CB -0.457 32.157 32.600 0.022 0.000 1.353 228 M HN -0.074 nan 8.290 nan 0.000 0.466 229 T N 0.513 114.838 114.554 -0.382 0.000 2.822 229 T HA -0.217 4.134 4.350 0.002 0.000 0.270 229 T C 1.623 175.834 174.700 -0.816 0.000 1.064 229 T CA 1.855 63.459 62.100 -0.827 0.000 1.131 229 T CB -1.323 67.213 68.868 -0.553 0.000 0.858 229 T HN 0.716 nan 8.240 nan 0.000 0.483 230 N N 1.505 119.957 118.700 -0.412 0.000 2.573 230 N HA -0.098 4.643 4.740 0.002 0.000 0.187 230 N C 1.466 176.839 175.510 -0.228 0.000 1.107 230 N CA 0.655 53.547 53.050 -0.264 0.000 0.918 230 N CB -0.285 38.126 38.487 -0.126 0.000 0.966 230 N HN 0.498 nan 8.380 nan 0.000 0.448 231 K N -0.200 120.036 120.400 -0.274 0.000 2.296 231 K HA -0.006 4.315 4.320 0.002 0.000 0.200 231 K C 0.383 176.968 176.600 -0.025 0.000 1.048 231 K CA 0.962 57.188 56.287 -0.102 0.000 0.966 231 K CB -0.024 32.470 32.500 -0.009 0.000 0.754 231 K HN 0.440 nan 8.250 nan 0.000 0.466 232 F N -2.470 117.414 119.950 -0.110 0.000 2.974 232 F HA 0.432 4.960 4.527 0.002 0.000 0.357 232 F C -0.134 175.670 175.800 0.007 0.000 1.114 232 F CA -0.916 57.002 58.000 -0.137 0.000 1.099 232 F CB -0.005 38.744 39.000 -0.419 0.000 1.205 232 F HN -0.300 nan 8.300 nan 0.000 0.535 233 M N 1.123 120.552 119.600 -0.286 0.000 2.662 233 M HA 0.530 5.011 4.480 0.002 0.000 0.310 233 M C -0.563 175.690 176.300 -0.078 0.000 1.204 233 M CA -0.794 54.433 55.300 -0.123 0.000 0.891 233 M CB 2.465 34.921 32.600 -0.240 0.000 1.732 233 M HN 0.073 nan 8.290 nan 0.000 0.467 234 T N -0.767 113.776 114.554 -0.018 0.000 2.840 234 T HA 0.315 4.666 4.350 0.002 0.000 0.287 234 T C -0.386 174.306 174.700 -0.012 0.000 0.991 234 T CA -0.300 61.793 62.100 -0.011 0.000 0.964 234 T CB 0.577 69.456 68.868 0.018 0.000 0.954 234 T HN 0.816 nan 8.240 nan 0.000 0.438 235 D N 3.722 124.111 120.400 -0.018 0.000 2.689 235 D HA -0.091 4.550 4.640 0.002 0.000 0.237 235 D C -2.139 174.155 176.300 -0.009 0.000 1.148 235 D CA 0.346 54.341 54.000 -0.007 0.000 0.656 235 D CB -0.253 40.549 40.800 0.004 0.000 1.050 235 D HN 0.540 nan 8.370 nan 0.000 0.426 236 P HA 0.076 nan 4.420 nan 0.000 0.268 236 P C 0.494 177.787 177.300 -0.011 0.000 1.205 236 P CA -0.498 62.586 63.100 -0.028 0.000 0.771 236 P CB 0.589 32.248 31.700 -0.068 0.000 0.858 237 I N 3.756 124.326 120.570 0.000 0.000 2.556 237 I HA 0.089 4.260 4.170 0.002 0.000 0.284 237 I C 1.395 177.512 176.117 0.000 0.000 1.114 237 I CA 0.274 61.579 61.300 0.008 0.000 1.418 237 I CB -0.397 37.613 38.000 0.017 0.000 1.394 237 I HN 0.302 nan 8.210 nan 0.000 0.552 238 R N 6.841 127.344 120.500 0.006 0.000 2.637 238 R HA 0.708 5.049 4.340 0.002 0.000 0.291 238 R C -0.829 175.480 176.300 0.016 0.000 0.963 238 R CA -0.794 55.305 56.100 -0.001 0.000 0.901 238 R CB 2.213 32.511 30.300 -0.004 0.000 1.160 238 R HN 0.473 nan 8.270 nan 0.000 0.457 239 I N 4.796 125.375 120.570 0.015 0.000 2.521 239 I HA 0.276 4.447 4.170 0.002 0.000 0.277 239 I C -0.840 175.292 176.117 0.026 0.000 1.054 239 I CA -0.316 60.998 61.300 0.024 0.000 1.117 239 I CB 1.108 39.125 38.000 0.028 0.000 1.217 239 I HN 0.318 nan 8.210 nan 0.000 0.469 240 L N 5.981 127.223 121.223 0.031 0.000 2.330 240 L HA 0.705 5.047 4.340 0.002 0.000 0.271 240 L C -0.595 176.297 176.870 0.036 0.000 1.013 240 L CA -1.165 53.697 54.840 0.036 0.000 0.816 240 L CB 2.414 44.503 42.059 0.050 0.000 1.287 240 L HN 0.122 nan 8.230 nan 0.000 0.435 241 V N 1.612 121.549 119.914 0.038 0.000 2.444 241 V HA 0.277 4.398 4.120 0.002 0.000 0.294 241 V C -0.029 176.087 176.094 0.037 0.000 1.022 241 V CA -1.000 61.319 62.300 0.031 0.000 0.850 241 V CB 1.677 33.514 31.823 0.024 0.000 0.992 241 V HN 0.633 nan 8.190 nan 0.000 0.426 242 K N 3.504 123.921 120.400 0.028 0.000 2.469 242 K HA 0.050 4.371 4.320 0.002 0.000 0.274 242 K C 1.439 178.049 176.600 0.015 0.000 0.983 242 K CA -0.112 56.186 56.287 0.019 0.000 0.974 242 K CB 0.807 33.311 32.500 0.006 0.000 0.913 242 K HN 0.725 nan 8.250 nan 0.000 0.493 243 R N 1.541 122.029 120.500 -0.020 0.000 2.127 243 R HA -0.160 4.181 4.340 0.002 0.000 0.238 243 R C 0.799 177.140 176.300 0.068 0.000 1.134 243 R CA 1.930 58.024 56.100 -0.010 0.000 0.975 243 R CB -0.328 29.759 30.300 -0.354 0.000 0.865 243 R HN 0.654 nan 8.270 nan 0.000 0.447 244 D N 0.775 121.170 120.400 -0.009 0.000 2.349 244 D HA -0.095 4.546 4.640 0.002 0.000 0.224 244 D C 0.671 176.986 176.300 0.025 0.000 1.029 244 D CA 0.567 54.577 54.000 0.018 0.000 0.879 244 D CB 0.031 40.822 40.800 -0.016 0.000 0.906 244 D HN 0.570 nan 8.370 nan 0.000 0.528 245 E N -0.594 119.616 120.200 0.018 0.000 2.498 245 E HA 0.101 4.453 4.350 0.002 0.000 0.203 245 E C 1.401 177.997 176.600 -0.006 0.000 1.013 245 E CA -0.283 56.119 56.400 0.004 0.000 0.927 245 E CB 0.391 30.090 29.700 -0.000 0.000 1.012 245 E HN 0.056 nan 8.360 nan 0.000 0.482 246 L N 1.211 122.438 121.223 0.007 0.000 2.217 246 L HA 0.042 4.383 4.340 0.002 0.000 0.211 246 L C 0.699 177.504 176.870 -0.108 0.000 1.107 246 L CA 1.384 56.204 54.840 -0.033 0.000 0.783 246 L CB -0.172 41.893 42.059 0.010 0.000 0.919 246 L HN -0.154 nan 8.230 nan 0.000 0.442 247 T N 1.126 115.618 114.554 -0.104 0.000 2.898 247 T HA 0.260 4.611 4.350 0.002 0.000 0.301 247 T C 0.089 174.729 174.700 -0.100 0.000 1.049 247 T CA -0.322 61.695 62.100 -0.139 0.000 1.095 247 T CB 0.588 69.405 68.868 -0.085 0.000 0.976 247 T HN 0.049 nan 8.240 nan 0.000 0.539 248 L N 3.067 124.223 121.223 -0.112 0.000 2.265 248 L HA 0.263 4.604 4.340 0.002 0.000 0.288 248 L C 1.355 178.181 176.870 -0.073 0.000 1.058 248 L CA -0.603 54.183 54.840 -0.090 0.000 0.809 248 L CB 1.066 43.068 42.059 -0.095 0.000 1.179 248 L HN 0.680 nan 8.230 nan 0.000 0.429 249 E N 2.649 122.814 120.200 -0.059 0.000 2.097 249 E HA -0.176 4.175 4.350 0.002 0.000 0.196 249 E C 1.929 178.502 176.600 -0.045 0.000 1.000 249 E CA 1.621 57.994 56.400 -0.045 0.000 0.804 249 E CB -0.030 29.648 29.700 -0.038 0.000 0.740 249 E HN 0.868 nan 8.360 nan 0.000 0.454 250 G N -0.258 108.512 108.800 -0.050 0.000 2.848 250 G HA2 0.042 4.003 3.960 0.002 0.000 0.208 250 G HA3 0.042 4.003 3.960 0.002 0.000 0.208 250 G C 0.299 175.174 174.900 -0.041 0.000 1.152 250 G CA -0.170 44.906 45.100 -0.040 0.000 0.789 250 G HN 0.112 nan 8.290 nan 0.000 0.531 251 I N 1.488 122.021 120.570 -0.061 0.000 2.330 251 I HA 0.251 4.422 4.170 0.002 0.000 0.289 251 I C -0.571 175.469 176.117 -0.127 0.000 1.001 251 I CA -0.892 60.360 61.300 -0.080 0.000 1.193 251 I CB 1.630 39.575 38.000 -0.093 0.000 1.345 251 I HN -0.228 nan 8.210 nan 0.000 0.461 252 K N 6.994 127.296 120.400 -0.164 0.000 2.262 252 K HA 0.336 4.657 4.320 0.002 0.000 0.282 252 K C -0.512 175.643 176.600 -0.741 0.000 1.066 252 K CA -0.321 55.740 56.287 -0.376 0.000 0.901 252 K CB 0.967 33.347 32.500 -0.201 0.000 1.089 252 K HN 0.538 nan 8.250 nan 0.000 0.476 253 Q N 3.092 122.477 119.800 -0.691 0.000 2.290 253 Q HA 0.543 4.884 4.340 0.002 0.000 0.259 253 Q C -0.584 175.042 176.000 -0.623 0.000 0.941 253 Q CA -0.347 55.160 55.803 -0.494 0.000 0.912 253 Q CB 1.023 29.729 28.738 -0.053 0.000 1.244 253 Q HN 0.368 nan 8.270 nan 0.000 0.441 254 F N 1.224 121.277 119.950 0.171 0.000 2.691 254 F HA 0.704 5.232 4.527 0.002 0.000 0.334 254 F C -0.584 175.365 175.800 0.248 0.000 1.107 254 F CA -1.418 56.656 58.000 0.123 0.000 0.991 254 F CB 1.372 40.379 39.000 0.012 0.000 1.400 254 F HN 0.484 nan 8.300 nan 0.000 0.503 255 F N -0.824 119.316 119.950 0.316 0.000 2.573 255 F HA 0.747 5.275 4.527 0.002 0.000 0.316 255 F C -1.752 174.152 175.800 0.174 0.000 1.148 255 F CA -1.369 56.768 58.000 0.227 0.000 0.940 255 F CB 0.653 39.747 39.000 0.157 0.000 1.214 255 F HN 0.130 nan 8.300 nan 0.000 0.448 256 V N 3.964 124.041 119.914 0.272 0.000 2.353 256 V HA 0.641 4.762 4.120 0.002 0.000 0.264 256 V C 0.544 176.729 176.094 0.151 0.000 1.049 256 V CA -0.472 61.884 62.300 0.094 0.000 0.896 256 V CB 0.496 32.281 31.823 -0.065 0.000 1.025 256 V HN 1.057 nan 8.190 nan 0.000 0.475 257 A N 5.886 128.821 122.820 0.192 0.000 2.366 257 A HA 0.730 5.051 4.320 0.002 0.000 0.272 257 A C -0.087 177.557 177.584 0.100 0.000 1.135 257 A CA -0.319 51.834 52.037 0.193 0.000 0.804 257 A CB 0.748 19.899 19.000 0.252 0.000 1.064 257 A HN 1.202 nan 8.150 nan 0.000 0.499 258 V N 0.498 120.478 119.914 0.110 0.000 2.864 258 V HA 0.546 4.667 4.120 0.002 0.000 0.314 258 V C 0.439 176.645 176.094 0.187 0.000 1.073 258 V CA -0.562 61.837 62.300 0.165 0.000 0.956 258 V CB 1.617 33.549 31.823 0.183 0.000 1.023 258 V HN 0.939 nan 8.190 nan 0.000 0.435 259 E N 1.131 121.505 120.200 0.290 0.000 2.190 259 E HA 0.170 4.522 4.350 0.002 0.000 0.191 259 E C 0.351 177.018 176.600 0.112 0.000 0.978 259 E CA 0.472 56.995 56.400 0.205 0.000 0.839 259 E CB 0.373 30.217 29.700 0.240 0.000 0.787 259 E HN 0.633 nan 8.360 nan 0.000 0.473 260 R N 0.173 120.695 120.500 0.036 0.000 2.854 260 R HA 0.141 4.482 4.340 0.002 0.000 0.271 260 R C 0.617 176.767 176.300 -0.250 0.000 0.996 260 R CA -0.444 55.492 56.100 -0.273 0.000 0.961 260 R CB 1.241 31.129 30.300 -0.688 0.000 1.182 260 R HN -0.127 nan 8.270 nan 0.000 0.479 261 E N 1.259 121.345 120.200 -0.189 0.000 2.085 261 E HA -0.216 4.135 4.350 0.002 0.000 0.194 261 E C 1.214 177.798 176.600 -0.027 0.000 0.994 261 E CA 1.633 57.994 56.400 -0.064 0.000 0.801 261 E CB 0.149 29.823 29.700 -0.042 0.000 0.743 261 E HN 0.463 nan 8.360 nan 0.000 0.453 262 E N -0.612 119.463 120.200 -0.208 0.000 2.418 262 E HA -0.113 4.238 4.350 0.002 0.000 0.197 262 E C 1.336 178.035 176.600 0.165 0.000 1.026 262 E CA 0.426 56.797 56.400 -0.048 0.000 0.862 262 E CB -0.370 29.200 29.700 -0.217 0.000 0.799 262 E HN 0.516 nan 8.360 nan 0.000 0.518 263 W N 0.562 121.930 121.300 0.115 0.000 2.699 263 W HA -0.032 4.629 4.660 0.002 0.000 0.249 263 W C 2.149 178.642 176.519 -0.044 0.000 1.280 263 W CA -0.195 57.172 57.345 0.038 0.000 1.345 263 W CB 0.213 29.660 29.460 -0.022 0.000 1.128 263 W HN -0.002 nan 8.180 nan 0.000 0.642 264 K N 0.124 120.633 120.400 0.180 0.000 2.057 264 K HA -0.198 4.123 4.320 0.002 0.000 0.207 264 K C 1.765 178.513 176.600 0.245 0.000 1.049 264 K CA 1.461 57.716 56.287 -0.053 0.000 0.931 264 K CB -0.584 31.807 32.500 -0.181 0.000 0.714 264 K HN 0.089 nan 8.250 nan 0.000 0.440 265 F N 2.633 122.795 119.950 0.353 0.000 2.171 265 F HA -0.200 4.329 4.527 0.002 0.000 0.300 265 F C 1.463 177.392 175.800 0.215 0.000 1.090 265 F CA 1.532 59.744 58.000 0.353 0.000 1.293 265 F CB -0.036 39.128 39.000 0.273 0.000 1.013 265 F HN 0.011 nan 8.300 nan 0.000 0.486 266 D N -0.433 120.077 120.400 0.183 0.000 2.097 266 D HA -0.136 4.505 4.640 0.002 0.000 0.197 266 D C 2.301 178.549 176.300 -0.086 0.000 0.984 266 D CA 2.050 56.067 54.000 0.028 0.000 0.826 266 D CB -0.983 39.913 40.800 0.161 0.000 0.973 266 D HN 0.259 nan 8.370 nan 0.000 0.460 267 T N 1.642 116.134 114.554 -0.104 0.000 2.720 267 T HA -0.170 4.182 4.350 0.002 0.000 0.268 267 T C 1.952 176.626 174.700 -0.043 0.000 1.037 267 T CA 0.722 62.714 62.100 -0.181 0.000 1.144 267 T CB -0.388 68.173 68.868 -0.512 0.000 0.864 267 T HN 0.021 nan 8.240 nan 0.000 0.444 268 L N 0.640 121.910 121.223 0.080 0.000 2.141 268 L HA 0.037 4.378 4.340 0.002 0.000 0.209 268 L C 2.374 179.133 176.870 -0.185 0.000 1.094 268 L CA 1.273 56.211 54.840 0.163 0.000 0.763 268 L CB -0.761 41.520 42.059 0.370 0.000 0.908 268 L HN 0.315 nan 8.230 nan 0.000 0.437 269 C N -0.481 118.572 119.300 -0.412 0.000 2.435 269 C HA -0.092 4.369 4.460 0.002 0.000 0.279 269 C C 2.337 177.143 174.990 -0.307 0.000 1.321 269 C CA 0.448 59.060 59.018 -0.677 0.000 1.752 269 C CB -0.921 26.487 27.740 -0.553 0.000 1.959 269 C HN 0.567 nan 8.230 nan 0.000 0.500 270 D N 0.980 121.301 120.400 -0.132 0.000 2.078 270 D HA -0.082 4.559 4.640 0.002 0.000 0.193 270 D C 1.787 178.087 176.300 0.000 0.000 0.990 270 D CA 1.144 55.126 54.000 -0.031 0.000 0.827 270 D CB -0.485 40.293 40.800 -0.038 0.000 0.975 270 D HN 0.201 nan 8.370 nan 0.000 0.451 271 L N 0.868 122.088 121.223 -0.004 0.000 2.556 271 L HA -0.171 4.170 4.340 0.002 0.000 0.230 271 L C 1.957 178.826 176.870 -0.002 0.000 1.163 271 L CA 0.741 55.590 54.840 0.015 0.000 0.819 271 L CB -1.192 40.902 42.059 0.057 0.000 0.939 271 L HN 0.144 nan 8.230 nan 0.000 0.452 272 Y N 0.590 120.803 120.300 -0.145 0.000 2.114 272 Y HA -0.318 4.233 4.550 0.002 0.000 0.282 272 Y C 2.298 178.182 175.900 -0.025 0.000 1.165 272 Y CA 2.122 60.126 58.100 -0.160 0.000 1.148 272 Y CB -0.004 38.257 38.460 -0.331 0.000 0.972 272 Y HN 0.248 nan 8.280 nan 0.000 0.504 273 D N -1.609 118.819 120.400 0.047 0.000 2.333 273 D HA -0.076 4.566 4.640 0.002 0.000 0.208 273 D C 1.838 178.102 176.300 -0.060 0.000 0.984 273 D CA 1.261 55.252 54.000 -0.014 0.000 0.873 273 D CB 0.015 40.894 40.800 0.131 0.000 0.935 273 D HN 0.335 nan 8.370 nan 0.000 0.521 274 T N -0.023 114.504 114.554 -0.045 0.000 3.113 274 T HA 0.062 4.413 4.350 0.002 0.000 0.256 274 T C 1.686 176.346 174.700 -0.066 0.000 1.131 274 T CA 0.106 62.182 62.100 -0.040 0.000 1.074 274 T CB 0.158 69.017 68.868 -0.015 0.000 0.944 274 T HN 0.067 nan 8.240 nan 0.000 0.516 275 L N 0.790 121.936 121.223 -0.129 0.000 2.357 275 L HA 0.208 4.549 4.340 0.002 0.000 0.211 275 L C 2.324 179.080 176.870 -0.189 0.000 1.075 275 L CA 1.230 55.981 54.840 -0.148 0.000 0.830 275 L CB 0.062 42.013 42.059 -0.180 0.000 0.996 275 L HN 0.319 nan 8.230 nan 0.000 0.467 276 T N -3.136 111.251 114.554 -0.278 0.000 3.144 276 T HA 0.119 4.470 4.350 0.002 0.000 0.249 276 T C 1.636 176.262 174.700 -0.122 0.000 1.089 276 T CA -0.012 61.945 62.100 -0.238 0.000 0.989 276 T CB -0.518 68.140 68.868 -0.350 0.000 0.992 276 T HN 0.269 nan 8.240 nan 0.000 0.540 277 I N 1.256 121.770 120.570 -0.093 0.000 2.264 277 I HA -0.132 4.039 4.170 0.002 0.000 0.248 277 I C 2.362 178.451 176.117 -0.048 0.000 1.111 277 I CA 1.577 62.845 61.300 -0.053 0.000 1.382 277 I CB -0.351 37.627 38.000 -0.037 0.000 1.060 277 I HN 0.454 nan 8.210 nan 0.000 0.418 278 T N -2.175 112.346 114.554 -0.054 0.000 3.025 278 T HA 0.278 4.629 4.350 0.002 0.000 0.142 278 T C -0.476 174.185 174.700 -0.065 0.000 0.865 278 T CA -0.174 61.894 62.100 -0.053 0.000 0.837 278 T CB 0.623 69.468 68.868 -0.039 0.000 1.934 278 T HN 0.156 nan 8.240 nan 0.000 0.331 279 Q N -0.268 119.500 119.800 -0.053 0.000 2.435 279 Q HA 0.700 5.041 4.340 0.002 0.000 0.282 279 Q C -1.853 174.165 176.000 0.029 0.000 1.020 279 Q CA -0.903 54.885 55.803 -0.025 0.000 0.820 279 Q CB 2.529 31.177 28.738 -0.151 0.000 1.436 279 Q HN 0.800 nan 8.270 nan 0.000 0.395 280 A N 0.905 123.774 122.820 0.081 0.000 2.594 280 A HA 0.871 5.192 4.320 0.002 0.000 0.291 280 A C -1.613 175.903 177.584 -0.113 0.000 1.105 280 A CA -0.489 51.547 52.037 -0.002 0.000 0.694 280 A CB 1.799 20.765 19.000 -0.057 0.000 1.291 280 A HN 0.319 nan 8.150 nan 0.000 0.410 281 V N 1.105 120.879 119.914 -0.233 0.000 2.638 281 V HA 0.501 4.622 4.120 0.002 0.000 0.306 281 V C -0.966 174.822 176.094 -0.511 0.000 1.052 281 V CA -0.156 61.829 62.300 -0.525 0.000 0.885 281 V CB 1.581 32.984 31.823 -0.699 0.000 0.999 281 V HN 0.678 nan 8.190 nan 0.000 0.424 282 I N 4.636 124.884 120.570 -0.538 0.000 2.382 282 I HA 0.456 4.628 4.170 0.002 0.000 0.286 282 I C -0.809 175.089 176.117 -0.365 0.000 1.002 282 I CA -0.098 60.999 61.300 -0.338 0.000 1.135 282 I CB 1.180 39.072 38.000 -0.180 0.000 1.288 282 I HN 0.393 nan 8.210 nan 0.000 0.448 283 F N 4.936 124.892 119.950 0.010 0.000 2.411 283 F HA 0.408 4.936 4.527 0.002 0.000 0.355 283 F C 0.410 176.272 175.800 0.103 0.000 1.117 283 F CA -0.325 57.710 58.000 0.057 0.000 1.139 283 F CB 0.895 39.946 39.000 0.086 0.000 1.120 283 F HN 0.392 nan 8.300 nan 0.000 0.493 284 C N 2.660 122.119 119.300 0.265 0.000 2.470 284 C HA 0.259 4.720 4.460 0.002 0.000 0.341 284 C C 1.388 176.497 174.990 0.198 0.000 1.190 284 C CA -0.868 58.279 59.018 0.214 0.000 1.904 284 C CB 1.561 29.373 27.740 0.121 0.000 2.354 284 C HN 0.789 nan 8.230 nan 0.000 0.509 285 N N 0.484 119.278 118.700 0.156 0.000 2.515 285 N HA 0.011 4.752 4.740 0.002 0.000 0.185 285 N C 0.454 176.007 175.510 0.071 0.000 1.109 285 N CA 0.552 53.668 53.050 0.109 0.000 0.903 285 N CB 0.075 38.614 38.487 0.087 0.000 0.969 285 N HN 0.925 nan 8.380 nan 0.000 0.450 286 T N -3.872 110.719 114.554 0.061 0.000 2.909 286 T HA 0.386 4.737 4.350 0.002 0.000 0.299 286 T C 0.687 175.390 174.700 0.006 0.000 1.073 286 T CA -0.856 61.254 62.100 0.017 0.000 0.999 286 T CB 2.260 71.120 68.868 -0.014 0.000 1.098 286 T HN -0.237 nan 8.240 nan 0.000 0.477 287 K N 0.468 120.822 120.400 -0.076 0.000 2.063 287 K HA -0.122 4.200 4.320 0.002 0.000 0.208 287 K C 2.440 178.974 176.600 -0.110 0.000 1.048 287 K CA 1.393 57.542 56.287 -0.229 0.000 0.928 287 K CB -0.133 32.033 32.500 -0.555 0.000 0.713 287 K HN 0.582 nan 8.250 nan 0.000 0.442 288 R N 1.541 122.000 120.500 -0.069 0.000 2.083 288 R HA -0.203 4.138 4.340 0.002 0.000 0.237 288 R C 2.192 178.547 176.300 0.092 0.000 1.137 288 R CA 1.973 58.074 56.100 0.003 0.000 0.951 288 R CB -0.083 30.200 30.300 -0.029 0.000 0.851 288 R HN 0.038 nan 8.270 nan 0.000 0.434 289 K N -0.108 120.335 120.400 0.072 0.000 2.097 289 K HA -0.082 4.239 4.320 0.002 0.000 0.205 289 K C 1.922 178.674 176.600 0.254 0.000 1.050 289 K CA 1.272 57.661 56.287 0.169 0.000 0.938 289 K CB 0.078 32.622 32.500 0.073 0.000 0.718 289 K HN 0.055 nan 8.250 nan 0.000 0.442 290 V N 2.018 122.024 119.914 0.154 0.000 2.287 290 V HA -0.289 3.832 4.120 0.002 0.000 0.248 290 V C 1.729 177.904 176.094 0.135 0.000 1.053 290 V CA 2.183 64.559 62.300 0.127 0.000 1.027 290 V CB -0.472 31.454 31.823 0.172 0.000 0.646 290 V HN 0.416 nan 8.190 nan 0.000 0.447 291 D N -1.320 119.193 120.400 0.188 0.000 2.097 291 D HA -0.221 4.420 4.640 0.002 0.000 0.195 291 D C 1.709 178.089 176.300 0.134 0.000 0.989 291 D CA 1.598 55.695 54.000 0.161 0.000 0.827 291 D CB -0.356 40.556 40.800 0.186 0.000 0.966 291 D HN 0.681 nan 8.370 nan 0.000 0.456 292 W N 1.639 122.933 121.300 -0.010 0.000 2.333 292 W HA -0.210 4.452 4.660 0.002 0.000 0.316 292 W C 2.055 178.546 176.519 -0.047 0.000 1.215 292 W CA 1.132 58.458 57.345 -0.032 0.000 1.278 292 W CB -0.596 28.841 29.460 -0.039 0.000 1.154 292 W HN -0.000 nan 8.180 nan 0.000 0.486 293 L N 0.697 121.782 121.223 -0.231 0.000 2.217 293 L HA -0.047 4.294 4.340 0.002 0.000 0.211 293 L C 2.233 178.939 176.870 -0.273 0.000 1.107 293 L CA 2.521 57.032 54.840 -0.548 0.000 0.783 293 L CB -1.112 40.739 42.059 -0.346 0.000 0.919 293 L HN -0.036 nan 8.230 nan 0.000 0.442 294 T N -0.827 113.645 114.554 -0.138 0.000 2.777 294 T HA -0.157 4.194 4.350 0.002 0.000 0.266 294 T C 1.718 176.377 174.700 -0.068 0.000 1.040 294 T CA 1.567 63.624 62.100 -0.073 0.000 1.141 294 T CB -0.069 68.778 68.868 -0.036 0.000 0.868 294 T HN 0.289 nan 8.240 nan 0.000 0.444 295 E N 1.120 121.259 120.200 -0.101 0.000 2.158 295 E HA 0.041 4.392 4.350 0.002 0.000 0.191 295 E C 2.097 178.626 176.600 -0.119 0.000 0.982 295 E CA 1.025 57.374 56.400 -0.085 0.000 0.823 295 E CB -0.064 29.596 29.700 -0.068 0.000 0.766 295 E HN 0.334 nan 8.360 nan 0.000 0.468 296 K N -0.352 119.897 120.400 -0.252 0.000 2.063 296 K HA -0.090 4.231 4.320 0.002 0.000 0.208 296 K C 1.914 178.539 176.600 0.042 0.000 1.048 296 K CA 1.445 57.551 56.287 -0.302 0.000 0.928 296 K CB -0.103 31.937 32.500 -0.767 0.000 0.713 296 K HN 0.216 nan 8.250 nan 0.000 0.442 297 M N 0.176 119.863 119.600 0.145 0.000 2.394 297 M HA -0.079 4.402 4.480 0.002 0.000 0.264 297 M C 1.694 178.112 176.300 0.197 0.000 1.073 297 M CA 1.418 56.896 55.300 0.297 0.000 1.111 297 M CB -0.357 32.349 32.600 0.176 0.000 1.401 297 M HN 0.115 nan 8.290 nan 0.000 0.448 298 R N 0.291 120.835 120.500 0.074 0.000 2.128 298 R HA -0.063 4.279 4.340 0.002 0.000 0.211 298 R C 1.958 178.253 176.300 -0.007 0.000 1.067 298 R CA 0.977 57.091 56.100 0.024 0.000 1.010 298 R CB -0.082 30.220 30.300 0.004 0.000 0.922 298 R HN 0.525 nan 8.270 nan 0.000 0.457 299 E N 0.714 120.910 120.200 -0.007 0.000 2.418 299 E HA -0.029 4.322 4.350 0.002 0.000 0.197 299 E C 1.042 177.633 176.600 -0.014 0.000 1.026 299 E CA 0.899 57.286 56.400 -0.022 0.000 0.862 299 E CB 0.190 29.869 29.700 -0.035 0.000 0.799 299 E HN 0.217 nan 8.360 nan 0.000 0.518 300 A N 1.638 124.477 122.820 0.033 0.000 2.379 300 A HA 0.073 4.394 4.320 0.002 0.000 0.236 300 A C 0.594 177.995 177.584 -0.305 0.000 1.272 300 A CA -0.127 51.915 52.037 0.009 0.000 0.886 300 A CB -0.243 18.965 19.000 0.346 0.000 0.962 300 A HN 0.297 nan 8.150 nan 0.000 0.504 301 N N -0.735 117.825 118.700 -0.234 0.000 2.714 301 N HA -0.167 4.574 4.740 0.002 0.000 0.253 301 N C -1.481 173.689 175.510 -0.567 0.000 1.024 301 N CA 0.755 53.611 53.050 -0.323 0.000 0.726 301 N CB -1.179 37.125 38.487 -0.305 0.000 0.908 301 N HN 0.322 nan 8.380 nan 0.000 0.542 302 F N 0.218 120.026 119.950 -0.236 0.000 2.427 302 F HA 0.238 4.766 4.527 0.002 0.000 0.348 302 F C 0.876 176.584 175.800 -0.154 0.000 1.125 302 F CA -0.500 57.223 58.000 -0.462 0.000 0.989 302 F CB 1.542 40.173 39.000 -0.615 0.000 1.165 302 F HN -0.219 nan 8.300 nan 0.000 0.442 303 T N 4.690 119.333 114.554 0.149 0.000 2.750 303 T HA 0.412 4.763 4.350 0.002 0.000 0.286 303 T C 0.083 174.922 174.700 0.232 0.000 0.911 303 T CA -0.160 62.046 62.100 0.176 0.000 1.130 303 T CB -0.275 68.688 68.868 0.158 0.000 0.873 303 T HN 0.443 nan 8.240 nan 0.000 0.536 304 V N 1.204 121.202 119.914 0.141 0.000 3.113 304 V HA 0.940 5.061 4.120 0.002 0.000 0.316 304 V C -0.145 175.958 176.094 0.017 0.000 1.125 304 V CA -0.883 61.470 62.300 0.088 0.000 1.026 304 V CB 2.341 34.200 31.823 0.060 0.000 1.080 304 V HN 0.591 nan 8.190 nan 0.000 0.444 305 S N 0.314 115.984 115.700 -0.050 0.000 2.568 305 S HA 0.921 5.392 4.470 0.002 0.000 0.293 305 S C -0.511 173.990 174.600 -0.165 0.000 1.089 305 S CA 0.063 58.209 58.200 -0.089 0.000 0.945 305 S CB 1.743 64.891 63.200 -0.087 0.000 1.077 305 S HN 1.771 nan 8.310 nan 0.000 0.485 306 S N 1.907 117.520 115.700 -0.145 0.000 2.607 306 S HA 0.848 5.319 4.470 0.002 0.000 0.273 306 S C -0.952 173.563 174.600 -0.142 0.000 1.148 306 S CA -0.918 57.184 58.200 -0.163 0.000 0.833 306 S CB 1.579 64.715 63.200 -0.106 0.000 1.130 306 S HN 0.985 nan 8.310 nan 0.000 0.470 307 M N 0.888 120.417 119.600 -0.118 0.000 2.471 307 M HA 0.791 5.272 4.480 0.002 0.000 0.284 307 M C -1.887 174.420 176.300 0.011 0.000 1.203 307 M CA -0.506 54.741 55.300 -0.088 0.000 0.915 307 M CB 1.983 34.602 32.600 0.031 0.000 1.734 307 M HN 1.130 nan 8.290 nan 0.000 0.485 308 H N 0.715 119.835 119.070 0.082 0.000 2.966 308 H HA 0.708 5.265 4.556 0.002 0.000 0.330 308 H C 0.565 175.942 175.328 0.082 0.000 1.292 308 H CA -0.445 55.660 56.048 0.095 0.000 1.127 308 H CB 0.671 30.478 29.762 0.076 0.000 1.863 308 H HN 0.730 nan 8.280 nan 0.000 0.543 309 G N -0.535 108.469 108.800 0.340 0.000 2.475 309 G HA2 -0.255 3.706 3.960 0.002 0.000 0.220 309 G HA3 -0.255 3.706 3.960 0.002 0.000 0.220 309 G C 0.424 175.459 174.900 0.226 0.000 1.125 309 G CA 1.127 46.355 45.100 0.214 0.000 0.755 309 G HN 0.691 nan 8.290 nan 0.000 0.565 310 D N 0.120 120.741 120.400 0.367 0.000 2.349 310 D HA 0.118 4.759 4.640 0.002 0.000 0.224 310 D C 1.208 177.651 176.300 0.239 0.000 1.029 310 D CA 0.124 54.273 54.000 0.248 0.000 0.879 310 D CB 0.071 40.965 40.800 0.157 0.000 0.906 310 D HN 0.321 nan 8.370 nan 0.000 0.528 311 M N 1.743 121.454 119.600 0.184 0.000 2.250 311 M HA 0.223 4.704 4.480 0.002 0.000 0.344 311 M C -2.095 174.229 176.300 0.040 0.000 1.150 311 M CA -1.608 53.707 55.300 0.025 0.000 1.147 311 M CB 0.771 33.293 32.600 -0.130 0.000 1.498 311 M HN -0.288 nan 8.290 nan 0.000 0.461 312 P HA -0.061 nan 4.420 nan 0.000 0.267 312 P C -0.244 177.071 177.300 0.025 0.000 1.200 312 P CA 0.127 63.243 63.100 0.028 0.000 0.772 312 P CB 0.615 32.327 31.700 0.020 0.000 0.855 313 Q N 2.889 122.705 119.800 0.027 0.000 2.061 313 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 313 Q C 1.987 178.000 176.000 0.022 0.000 0.984 313 Q CA 2.124 57.943 55.803 0.026 0.000 0.846 313 Q CB -0.754 27.998 28.738 0.024 0.000 0.902 313 Q HN 0.276 nan 8.270 nan 0.000 0.421 314 K N 0.421 120.833 120.400 0.019 0.000 2.152 314 K HA -0.218 4.103 4.320 0.002 0.000 0.206 314 K C 1.798 178.409 176.600 0.019 0.000 1.048 314 K CA 1.919 58.217 56.287 0.018 0.000 0.933 314 K CB -0.323 32.187 32.500 0.016 0.000 0.721 314 K HN 0.372 nan 8.250 nan 0.000 0.447 315 E N 0.193 120.402 120.200 0.015 0.000 2.072 315 E HA -0.089 4.262 4.350 0.002 0.000 0.190 315 E C 1.911 178.520 176.600 0.015 0.000 0.982 315 E CA 1.161 57.567 56.400 0.009 0.000 0.803 315 E CB -0.129 29.568 29.700 -0.005 0.000 0.755 315 E HN 0.291 nan 8.360 nan 0.000 0.453 316 R N 0.425 120.938 120.500 0.021 0.000 2.103 316 R HA -0.182 4.160 4.340 0.002 0.000 0.242 316 R C 2.495 178.829 176.300 0.057 0.000 1.142 316 R CA 1.924 58.048 56.100 0.040 0.000 0.960 316 R CB -0.433 29.893 30.300 0.044 0.000 0.858 316 R HN 0.560 nan 8.270 nan 0.000 0.439 317 E N -0.415 119.811 120.200 0.044 0.000 2.358 317 E HA -0.067 4.284 4.350 0.002 0.000 0.195 317 E C 1.675 178.310 176.600 0.057 0.000 1.010 317 E CA 1.005 57.434 56.400 0.048 0.000 0.856 317 E CB 0.071 29.789 29.700 0.031 0.000 0.795 317 E HN 0.048 nan 8.360 nan 0.000 0.504 318 S N 0.354 116.084 115.700 0.050 0.000 2.395 318 S HA 0.007 4.478 4.470 0.002 0.000 0.225 318 S C 1.932 176.575 174.600 0.072 0.000 1.027 318 S CA 0.400 58.632 58.200 0.052 0.000 0.965 318 S CB -0.080 63.142 63.200 0.036 0.000 0.812 318 S HN 0.279 nan 8.310 nan 0.000 0.482 319 I N 1.861 122.473 120.570 0.071 0.000 2.264 319 I HA -0.152 4.020 4.170 0.002 0.000 0.248 319 I C 2.286 178.504 176.117 0.170 0.000 1.111 319 I CA 1.269 62.622 61.300 0.087 0.000 1.382 319 I CB -1.039 36.993 38.000 0.053 0.000 1.060 319 I HN 0.392 nan 8.210 nan 0.000 0.418 320 M N 0.495 120.207 119.600 0.187 0.000 2.132 320 M HA -0.184 4.297 4.480 0.002 0.000 0.263 320 M C 2.265 178.696 176.300 0.219 0.000 1.065 320 M CA 1.486 56.939 55.300 0.255 0.000 1.122 320 M CB -1.085 31.619 32.600 0.175 0.000 1.365 320 M HN 0.228 nan 8.290 nan 0.000 0.411 321 K N 0.329 120.813 120.400 0.141 0.000 2.002 321 K HA -0.184 4.138 4.320 0.002 0.000 0.209 321 K C 1.785 178.456 176.600 0.118 0.000 1.048 321 K CA 1.405 57.756 56.287 0.107 0.000 0.930 321 K CB 0.061 32.603 32.500 0.070 0.000 0.714 321 K HN 0.111 nan 8.250 nan 0.000 0.438 322 E N 0.081 120.358 120.200 0.128 0.000 2.110 322 E HA -0.190 4.161 4.350 0.002 0.000 0.193 322 E C 1.814 178.519 176.600 0.175 0.000 0.988 322 E CA 0.974 57.448 56.400 0.124 0.000 0.804 322 E CB -0.296 29.470 29.700 0.110 0.000 0.745 322 E HN 0.356 nan 8.360 nan 0.000 0.458 323 F N 1.504 121.488 119.950 0.057 0.000 2.367 323 F HA -0.005 4.524 4.527 0.002 0.000 0.298 323 F C 2.224 178.073 175.800 0.082 0.000 1.094 323 F CA 0.866 58.899 58.000 0.054 0.000 1.409 323 F CB 0.124 39.165 39.000 0.067 0.000 1.064 323 F HN -0.135 nan 8.300 nan 0.000 0.528 324 R N -0.372 120.199 120.500 0.118 0.000 2.075 324 R HA -0.100 4.242 4.340 0.002 0.000 0.232 324 R C 2.309 178.586 176.300 -0.039 0.000 1.126 324 R CA 1.533 57.648 56.100 0.025 0.000 0.963 324 R CB -0.709 29.643 30.300 0.087 0.000 0.858 324 R HN 0.362 nan 8.270 nan 0.000 0.435 325 S N -0.621 115.075 115.700 -0.006 0.000 2.603 325 S HA 0.041 4.512 4.470 0.002 0.000 0.229 325 S C 1.460 176.031 174.600 -0.049 0.000 0.972 325 S CA 0.595 58.784 58.200 -0.017 0.000 0.935 325 S CB 0.297 63.503 63.200 0.009 0.000 0.769 325 S HN 0.538 nan 8.310 nan 0.000 0.536 326 G N 0.833 109.572 108.800 -0.103 0.000 2.189 326 G HA2 -0.307 3.654 3.960 0.002 0.000 0.267 326 G HA3 -0.307 3.654 3.960 0.002 0.000 0.267 326 G C 1.036 175.909 174.900 -0.046 0.000 0.975 326 G CA 0.263 45.285 45.100 -0.130 0.000 0.644 326 G HN 1.238 nan 8.290 nan 0.000 0.537 327 A N -0.322 122.497 122.820 -0.000 0.000 2.024 327 A HA 0.367 4.689 4.320 0.002 0.000 0.220 327 A C 1.780 179.399 177.584 0.059 0.000 1.164 327 A CA 2.293 54.348 52.037 0.031 0.000 0.643 327 A CB -0.318 18.707 19.000 0.041 0.000 0.806 327 A HN 2.035 nan 8.150 nan 0.000 0.451 328 S N -2.091 113.673 115.700 0.106 0.000 2.513 328 S HA 0.684 5.155 4.470 0.002 0.000 0.299 328 S C 0.389 175.116 174.600 0.212 0.000 1.087 328 S CA -0.969 57.328 58.200 0.162 0.000 1.012 328 S CB 1.769 65.086 63.200 0.195 0.000 1.044 328 S HN 0.301 nan 8.310 nan 0.000 0.485 329 R N 1.098 121.691 120.500 0.155 0.000 2.254 329 R HA 0.308 4.649 4.340 0.002 0.000 0.193 329 R C -0.078 176.356 176.300 0.223 0.000 0.929 329 R CA 0.290 56.462 56.100 0.119 0.000 1.038 329 R CB -0.342 29.958 30.300 0.000 0.000 1.009 329 R HN 0.550 nan 8.270 nan 0.000 0.512 330 V N 2.114 122.105 119.914 0.128 0.000 2.628 330 V HA 0.468 4.590 4.120 0.002 0.000 0.306 330 V C -0.780 175.188 176.094 -0.209 0.000 1.045 330 V CA -1.030 61.256 62.300 -0.023 0.000 0.905 330 V CB 2.176 33.979 31.823 -0.034 0.000 0.997 330 V HN -0.040 nan 8.190 nan 0.000 0.436 331 L N 4.897 125.850 121.223 -0.450 0.000 2.455 331 L HA 0.671 5.013 4.340 0.002 0.000 0.264 331 L C -0.982 175.563 176.870 -0.543 0.000 0.968 331 L CA -0.015 54.420 54.840 -0.675 0.000 0.827 331 L CB 1.874 43.106 42.059 -1.378 0.000 1.317 331 L HN 0.566 nan 8.230 nan 0.000 0.407 332 I N 3.326 123.658 120.570 -0.396 0.000 2.404 332 I HA 0.717 4.888 4.170 0.002 0.000 0.293 332 I C -0.184 175.777 176.117 -0.260 0.000 0.992 332 I CA -0.364 60.756 61.300 -0.300 0.000 1.149 332 I CB 1.817 39.715 38.000 -0.171 0.000 1.315 332 I HN 0.655 nan 8.210 nan 0.000 0.446 333 S N 3.465 119.032 115.700 -0.220 0.000 2.611 333 S HA 0.542 5.013 4.470 0.002 0.000 0.268 333 S C -0.357 174.339 174.600 0.160 0.000 1.156 333 S CA -0.470 57.713 58.200 -0.029 0.000 0.817 333 S CB 1.710 64.876 63.200 -0.056 0.000 1.122 333 S HN 0.766 nan 8.310 nan 0.000 0.466 334 T N -0.035 114.683 114.554 0.274 0.000 2.793 334 T HA 0.389 4.740 4.350 0.002 0.000 0.299 334 T C 0.395 175.367 174.700 0.453 0.000 1.038 334 T CA -0.169 62.121 62.100 0.318 0.000 0.948 334 T CB -0.228 68.769 68.868 0.215 0.000 1.231 334 T HN 0.535 nan 8.240 nan 0.000 0.538 335 D N 0.053 120.626 120.400 0.290 0.000 2.417 335 D HA -0.042 4.599 4.640 0.002 0.000 0.240 335 D C 1.699 178.124 176.300 0.208 0.000 1.062 335 D CA 0.181 54.288 54.000 0.179 0.000 0.959 335 D CB -0.250 40.584 40.800 0.057 0.000 0.877 335 D HN 0.358 nan 8.370 nan 0.000 0.528 336 V N -1.210 118.869 119.914 0.275 0.000 2.667 336 V HA -0.142 3.979 4.120 0.002 0.000 0.252 336 V C 1.271 177.506 176.094 0.235 0.000 1.065 336 V CA 1.078 63.510 62.300 0.221 0.000 1.083 336 V CB -0.200 31.757 31.823 0.224 0.000 0.692 336 V HN 0.280 nan 8.190 nan 0.000 0.468 337 W N -0.833 120.621 121.300 0.257 0.000 3.278 337 W HA 0.417 5.078 4.660 0.002 0.000 0.308 337 W C 2.098 178.860 176.519 0.403 0.000 1.253 337 W CA 0.449 57.972 57.345 0.296 0.000 1.759 337 W CB 0.077 29.674 29.460 0.230 0.000 1.093 337 W HN 0.261 nan 8.180 nan 0.000 0.648 338 A N 0.402 123.480 122.820 0.429 0.000 1.940 338 A HA -0.049 4.272 4.320 0.002 0.000 0.219 338 A C 1.335 178.990 177.584 0.119 0.000 1.176 338 A CA 1.096 53.182 52.037 0.082 0.000 0.631 338 A CB -0.214 18.711 19.000 -0.126 0.000 0.814 338 A HN 0.133 nan 8.150 nan 0.000 0.446 339 R N -3.143 117.385 120.500 0.046 0.000 2.711 339 R HA 0.469 4.810 4.340 0.002 0.000 0.284 339 R C 1.153 177.445 176.300 -0.014 0.000 0.968 339 R CA 0.012 56.093 56.100 -0.031 0.000 0.924 339 R CB 1.208 31.378 30.300 -0.216 0.000 1.162 339 R HN 0.461 nan 8.270 nan 0.000 0.465 340 G N 1.578 110.402 108.800 0.039 0.000 2.542 340 G HA2 -0.342 3.620 3.960 0.002 0.000 0.251 340 G HA3 -0.342 3.620 3.960 0.002 0.000 0.251 340 G C 0.357 175.252 174.900 -0.009 0.000 1.016 340 G CA 0.467 45.585 45.100 0.029 0.000 0.646 340 G HN 0.426 nan 8.290 nan 0.000 0.553 341 L N 1.087 122.246 121.223 -0.106 0.000 2.499 341 L HA 0.335 4.676 4.340 0.002 0.000 0.273 341 L C 0.171 177.022 176.870 -0.031 0.000 1.195 341 L CA 0.316 55.017 54.840 -0.233 0.000 0.882 341 L CB 0.701 42.281 42.059 -0.799 0.000 1.133 341 L HN 0.316 nan 8.230 nan 0.000 0.483 342 D N 3.012 123.419 120.400 0.012 0.000 2.464 342 D HA 0.411 5.052 4.640 0.002 0.000 0.243 342 D C -1.157 175.225 176.300 0.138 0.000 1.104 342 D CA -0.290 53.771 54.000 0.101 0.000 0.883 342 D CB 1.110 41.962 40.800 0.086 0.000 1.050 342 D HN 0.092 nan 8.370 nan 0.000 0.524 343 V N 6.373 126.412 119.914 0.208 0.000 2.357 343 V HA 0.278 4.399 4.120 0.002 0.000 0.281 343 V C -1.504 174.645 176.094 0.091 0.000 1.015 343 V CA -1.399 60.992 62.300 0.152 0.000 0.827 343 V CB 1.449 33.398 31.823 0.210 0.000 1.018 343 V HN 0.466 nan 8.190 nan 0.000 0.432 344 P HA -0.205 nan 4.420 nan 0.000 0.216 344 P C 1.467 178.775 177.300 0.013 0.000 1.157 344 P CA 1.238 64.362 63.100 0.039 0.000 0.880 344 P CB 0.204 31.916 31.700 0.020 0.000 0.791 345 Q N -0.853 118.925 119.800 -0.037 0.000 2.561 345 Q HA -0.014 4.327 4.340 0.002 0.000 0.217 345 Q C 0.147 176.116 176.000 -0.052 0.000 0.980 345 Q CA 0.496 56.260 55.803 -0.064 0.000 0.927 345 Q CB -0.805 27.859 28.738 -0.124 0.000 0.980 345 Q HN 0.186 nan 8.270 nan 0.000 0.525 346 V N 2.036 121.949 119.914 -0.002 0.000 2.389 346 V HA 0.059 4.180 4.120 0.002 0.000 0.264 346 V C 0.913 177.038 176.094 0.052 0.000 1.049 346 V CA 0.461 62.791 62.300 0.051 0.000 0.932 346 V CB 0.998 32.914 31.823 0.154 0.000 1.011 346 V HN 0.266 nan 8.190 nan 0.000 0.475 347 S N 4.060 119.780 115.700 0.033 0.000 2.787 347 S HA 0.372 4.843 4.470 0.002 0.000 0.255 347 S C -0.411 174.207 174.600 0.030 0.000 1.051 347 S CA -0.266 57.951 58.200 0.028 0.000 1.124 347 S CB 0.398 63.608 63.200 0.016 0.000 1.104 347 S HN 0.438 nan 8.310 nan 0.000 0.623 348 L N 2.355 123.595 121.223 0.029 0.000 2.482 348 L HA 0.624 4.965 4.340 0.002 0.000 0.269 348 L C -1.828 175.052 176.870 0.017 0.000 0.967 348 L CA -0.683 54.173 54.840 0.027 0.000 0.851 348 L CB 1.484 43.553 42.059 0.016 0.000 1.242 348 L HN 0.117 nan 8.230 nan 0.000 0.404 349 I N 6.135 126.728 120.570 0.037 0.000 2.354 349 I HA 0.380 4.551 4.170 0.002 0.000 0.292 349 I C -0.397 175.743 176.117 0.038 0.000 0.989 349 I CA -0.495 60.835 61.300 0.050 0.000 1.188 349 I CB 1.698 39.776 38.000 0.131 0.000 1.342 349 I HN 0.420 nan 8.210 nan 0.000 0.457 350 I N 6.179 126.734 120.570 -0.025 0.000 2.328 350 I HA 0.217 4.388 4.170 0.002 0.000 0.287 350 I C 0.210 176.303 176.117 -0.040 0.000 1.012 350 I CA -0.594 60.641 61.300 -0.109 0.000 1.195 350 I CB 0.691 38.552 38.000 -0.232 0.000 1.350 350 I HN 0.366 nan 8.210 nan 0.000 0.464 351 N N 6.173 124.885 118.700 0.020 0.000 2.605 351 N HA 0.006 4.748 4.740 0.002 0.000 0.258 351 N C 0.928 176.431 175.510 -0.011 0.000 1.156 351 N CA 0.039 53.168 53.050 0.131 0.000 1.008 351 N CB 0.266 38.887 38.487 0.224 0.000 1.354 351 N HN 0.475 nan 8.380 nan 0.000 0.509 352 Y N 1.018 121.254 120.300 -0.106 0.000 2.224 352 Y HA -0.147 4.404 4.550 0.002 0.000 0.289 352 Y C 0.038 176.032 175.900 0.157 0.000 1.146 352 Y CA 1.140 59.209 58.100 -0.051 0.000 1.182 352 Y CB 0.532 39.018 38.460 0.044 0.000 0.983 352 Y HN 0.305 nan 8.280 nan 0.000 0.524 353 D N -0.371 120.236 120.400 0.345 0.000 2.457 353 D HA 0.264 4.905 4.640 0.002 0.000 0.240 353 D C -1.243 175.175 176.300 0.196 0.000 1.041 353 D CA -0.558 53.594 54.000 0.253 0.000 0.861 353 D CB 1.939 42.879 40.800 0.234 0.000 1.394 353 D HN -0.155 nan 8.370 nan 0.000 0.473 354 L N 2.942 124.254 121.223 0.148 0.000 2.416 354 L HA 0.239 4.580 4.340 0.002 0.000 0.272 354 L C -1.835 175.098 176.870 0.105 0.000 1.161 354 L CA -1.296 53.616 54.840 0.120 0.000 0.845 354 L CB -0.385 41.714 42.059 0.068 0.000 1.119 354 L HN 0.131 nan 8.230 nan 0.000 0.464 355 P HA -0.006 nan 4.420 nan 0.000 0.267 355 P C -0.161 177.176 177.300 0.061 0.000 1.201 355 P CA -0.033 63.114 63.100 0.079 0.000 0.775 355 P CB 0.621 32.383 31.700 0.104 0.000 0.854 356 N N 0.777 119.505 118.700 0.047 0.000 2.461 356 N HA -0.036 4.705 4.740 0.002 0.000 0.188 356 N C 0.522 176.047 175.510 0.025 0.000 1.134 356 N CA 0.520 53.589 53.050 0.030 0.000 0.878 356 N CB -0.267 38.235 38.487 0.024 0.000 0.972 356 N HN 0.613 nan 8.380 nan 0.000 0.456 357 N N -1.546 117.181 118.700 0.045 0.000 2.902 357 N HA 0.276 5.017 4.740 0.002 0.000 0.268 357 N C 0.390 175.952 175.510 0.087 0.000 1.450 357 N CA -0.701 52.374 53.050 0.041 0.000 0.819 357 N CB 1.117 39.630 38.487 0.043 0.000 1.540 357 N HN -0.341 nan 8.380 nan 0.000 0.545 358 R N -0.660 119.885 120.500 0.075 0.000 2.075 358 R HA 0.042 4.383 4.340 0.002 0.000 0.226 358 R C 0.785 177.319 176.300 0.390 0.000 1.114 358 R CA 1.181 57.397 56.100 0.194 0.000 0.972 358 R CB -0.252 30.029 30.300 -0.031 0.000 0.869 358 R HN 0.606 nan 8.270 nan 0.000 0.437 359 E N 0.972 121.356 120.200 0.307 0.000 2.058 359 E HA -0.183 4.168 4.350 0.002 0.000 0.194 359 E C 1.784 178.560 176.600 0.293 0.000 0.997 359 E CA 0.918 57.509 56.400 0.317 0.000 0.801 359 E CB -0.295 29.572 29.700 0.279 0.000 0.746 359 E HN 0.029 nan 8.360 nan 0.000 0.450 360 L N 0.100 121.469 121.223 0.243 0.000 2.081 360 L HA -0.217 4.125 4.340 0.002 0.000 0.212 360 L C 2.147 179.092 176.870 0.126 0.000 1.080 360 L CA 1.619 56.564 54.840 0.175 0.000 0.754 360 L CB -1.091 41.021 42.059 0.089 0.000 0.893 360 L HN 0.262 nan 8.230 nan 0.000 0.433 361 Y N -0.040 120.288 120.300 0.046 0.000 2.097 361 Y HA -0.278 4.273 4.550 0.002 0.000 0.282 361 Y C 2.501 178.359 175.900 -0.070 0.000 1.152 361 Y CA 1.498 59.601 58.100 0.005 0.000 1.136 361 Y CB -0.186 38.315 38.460 0.068 0.000 0.975 361 Y HN 0.073 nan 8.280 nan 0.000 0.498 362 I N 0.213 120.635 120.570 -0.247 0.000 2.151 362 I HA -0.377 3.794 4.170 0.002 0.000 0.243 362 I C 2.504 178.388 176.117 -0.389 0.000 1.080 362 I CA 1.928 62.955 61.300 -0.456 0.000 1.339 362 I CB -1.721 35.988 38.000 -0.485 0.000 1.039 362 I HN 0.413 nan 8.210 nan 0.000 0.409 363 H N 0.682 119.677 119.070 -0.125 0.000 2.357 363 H HA -0.048 4.509 4.556 0.002 0.000 0.301 363 H C 2.497 177.773 175.328 -0.088 0.000 1.082 363 H CA 1.230 57.232 56.048 -0.077 0.000 1.342 363 H CB -0.156 29.581 29.762 -0.041 0.000 1.389 363 H HN 0.323 nan 8.280 nan 0.000 0.511 364 R N 0.677 121.123 120.500 -0.090 0.000 2.083 364 R HA -0.111 4.231 4.340 0.002 0.000 0.237 364 R C 2.639 178.990 176.300 0.085 0.000 1.137 364 R CA 1.779 57.760 56.100 -0.200 0.000 0.951 364 R CB -0.279 29.701 30.300 -0.533 0.000 0.851 364 R HN 0.422 nan 8.270 nan 0.000 0.434 365 I N -3.018 117.475 120.570 -0.128 0.000 2.876 365 I HA 0.128 4.299 4.170 0.002 0.000 0.264 365 I C 1.871 177.958 176.117 -0.051 0.000 1.204 365 I CA 1.278 62.513 61.300 -0.109 0.000 1.485 365 I CB -0.418 37.385 38.000 -0.329 0.000 1.103 365 I HN 0.020 nan 8.210 nan 0.000 0.446 366 G N 1.295 110.055 108.800 -0.066 0.000 2.586 366 G HA2 -0.150 3.811 3.960 0.002 0.000 0.215 366 G HA3 -0.150 3.811 3.960 0.002 0.000 0.215 366 G C 1.539 176.502 174.900 0.106 0.000 1.128 366 G CA 0.028 45.124 45.100 -0.007 0.000 0.774 366 G HN 0.198 nan 8.290 nan 0.000 0.543 367 R N 0.752 121.367 120.500 0.192 0.000 2.189 367 R HA 0.042 4.384 4.340 0.002 0.000 0.218 367 R C 1.812 178.244 176.300 0.221 0.000 1.074 367 R CA 0.588 56.866 56.100 0.297 0.000 0.991 367 R CB -0.557 30.026 30.300 0.472 0.000 0.883 367 R HN 0.507 nan 8.270 nan 0.000 0.457 368 S N -1.922 113.861 115.700 0.138 0.000 2.713 368 S HA 0.534 5.006 4.470 0.002 0.000 0.283 368 S C 0.741 175.374 174.600 0.056 0.000 1.161 368 S CA -0.078 58.176 58.200 0.090 0.000 0.999 368 S CB 1.858 65.093 63.200 0.058 0.000 1.039 368 S HN 0.362 nan 8.310 nan 0.000 0.548 369 G N 1.304 110.129 108.800 0.040 0.000 2.272 369 G HA2 -0.192 3.770 3.960 0.002 0.000 0.280 369 G HA3 -0.192 3.770 3.960 0.002 0.000 0.280 369 G C -0.091 174.828 174.900 0.032 0.000 1.067 369 G CA -0.331 44.780 45.100 0.019 0.000 0.902 369 G HN 0.680 nan 8.290 nan 0.000 0.500 370 R N -0.879 119.661 120.500 0.068 0.000 2.537 370 R HA 0.199 4.540 4.340 0.002 0.000 0.280 370 R C 0.857 177.238 176.300 0.135 0.000 1.058 370 R CA -0.708 55.454 56.100 0.104 0.000 1.057 370 R CB -0.348 30.023 30.300 0.118 0.000 0.973 370 R HN 0.652 nan 8.270 nan 0.000 0.438 371 Y N 0.912 121.211 120.300 -0.002 0.000 2.967 371 Y HA -0.349 4.202 4.550 0.002 0.000 0.208 371 Y C 1.239 177.126 175.900 -0.021 0.000 1.214 371 Y CA 1.273 59.360 58.100 -0.023 0.000 0.915 371 Y CB -1.032 37.406 38.460 -0.036 0.000 1.218 371 Y HN 1.060 nan 8.280 nan 0.000 0.472 372 G N 0.869 109.558 108.800 -0.186 0.000 2.184 372 G HA2 -0.371 3.591 3.960 0.002 0.000 0.264 372 G HA3 -0.371 3.591 3.960 0.002 0.000 0.264 372 G C 0.593 175.450 174.900 -0.071 0.000 0.975 372 G CA 0.217 45.215 45.100 -0.169 0.000 0.642 372 G HN 0.611 nan 8.290 nan 0.000 0.536 373 R N 0.022 120.511 120.500 -0.020 0.000 2.827 373 R HA 0.378 4.719 4.340 0.002 0.000 0.269 373 R C 0.391 176.686 176.300 -0.008 0.000 1.048 373 R CA -0.104 55.996 56.100 -0.000 0.000 1.173 373 R CB 0.329 30.643 30.300 0.023 0.000 1.070 373 R HN -0.021 nan 8.270 nan 0.000 0.498 374 K N 0.936 121.335 120.400 -0.001 0.000 2.249 374 K HA 0.367 4.688 4.320 0.002 0.000 0.280 374 K C 0.129 176.734 176.600 0.008 0.000 1.033 374 K CA -0.047 56.240 56.287 0.001 0.000 0.946 374 K CB 1.580 34.085 32.500 0.008 0.000 1.005 374 K HN 0.842 nan 8.250 nan 0.000 0.469 375 G N -0.236 108.567 108.800 0.005 0.000 2.645 375 G HA2 0.601 4.562 3.960 0.002 0.000 0.292 375 G HA3 0.601 4.562 3.960 0.002 0.000 0.292 375 G C -1.638 173.266 174.900 0.007 0.000 1.415 375 G CA -0.477 44.630 45.100 0.012 0.000 0.785 375 G HN 0.296 nan 8.290 nan 0.000 0.483 376 V N -0.309 119.617 119.914 0.020 0.000 2.851 376 V HA 0.753 4.874 4.120 0.002 0.000 0.307 376 V C -0.163 175.946 176.094 0.025 0.000 1.129 376 V CA -0.421 61.890 62.300 0.020 0.000 0.932 376 V CB 1.676 33.586 31.823 0.145 0.000 1.024 376 V HN 1.487 nan 8.190 nan 0.000 0.426 377 A N 5.582 128.388 122.820 -0.023 0.000 2.330 377 A HA 0.961 5.283 4.320 0.002 0.000 0.327 377 A C -0.959 176.697 177.584 0.120 0.000 1.155 377 A CA -0.493 51.566 52.037 0.038 0.000 0.803 377 A CB 0.905 19.906 19.000 0.001 0.000 1.208 377 A HN 0.750 nan 8.150 nan 0.000 0.477 378 I N 2.571 123.247 120.570 0.177 0.000 2.447 378 I HA 0.238 4.409 4.170 0.002 0.000 0.287 378 I C -0.720 175.551 176.117 0.256 0.000 1.023 378 I CA -0.573 60.890 61.300 0.272 0.000 1.083 378 I CB 1.989 40.174 38.000 0.307 0.000 1.245 378 I HN 0.562 nan 8.210 nan 0.000 0.434 379 N N 6.758 125.671 118.700 0.355 0.000 2.500 379 N HA 0.265 5.007 4.740 0.002 0.000 0.236 379 N C -0.830 174.961 175.510 0.469 0.000 1.022 379 N CA -0.440 52.815 53.050 0.341 0.000 0.935 379 N CB 0.785 39.452 38.487 0.299 0.000 1.147 379 N HN 0.287 nan 8.380 nan 0.000 0.512 380 F N 1.537 121.559 119.950 0.121 0.000 2.557 380 F HA 0.068 4.596 4.527 0.002 0.000 0.384 380 F C 0.824 176.666 175.800 0.071 0.000 1.057 380 F CA -0.408 57.625 58.000 0.055 0.000 1.169 380 F CB -0.108 38.830 39.000 -0.104 0.000 1.070 380 F HN 0.027 nan 8.300 nan 0.000 0.554 381 V N 4.660 124.723 119.914 0.249 0.000 2.709 381 V HA 0.385 4.506 4.120 0.002 0.000 0.308 381 V C 0.056 176.219 176.094 0.115 0.000 1.062 381 V CA -1.219 61.174 62.300 0.155 0.000 0.901 381 V CB 2.380 34.272 31.823 0.114 0.000 1.003 381 V HN 0.681 nan 8.190 nan 0.000 0.425 382 K N 2.294 122.742 120.400 0.080 0.000 2.502 382 K HA 0.474 4.795 4.320 0.002 0.000 0.252 382 K C 0.197 176.828 176.600 0.050 0.000 1.043 382 K CA -0.833 55.495 56.287 0.068 0.000 0.999 382 K CB 0.904 33.435 32.500 0.052 0.000 1.343 382 K HN 0.773 nan 8.250 nan 0.000 0.513 383 N N 2.204 120.931 118.700 0.046 0.000 2.294 383 N HA -0.132 4.609 4.740 0.002 0.000 0.263 383 N C -0.727 174.792 175.510 0.016 0.000 1.281 383 N CA 1.050 54.121 53.050 0.034 0.000 0.846 383 N CB -0.027 38.479 38.487 0.031 0.000 1.061 383 N HN 0.628 nan 8.380 nan 0.000 0.478 384 D N 0.157 120.562 120.400 0.008 0.000 2.839 384 D HA -0.267 4.374 4.640 0.002 0.000 0.229 384 D C 0.006 176.295 176.300 -0.018 0.000 1.170 384 D CA 0.957 54.951 54.000 -0.010 0.000 0.698 384 D CB -0.884 39.911 40.800 -0.008 0.000 1.067 384 D HN 0.501 nan 8.370 nan 0.000 0.422 385 D N -1.000 119.392 120.400 -0.013 0.000 2.349 385 D HA 0.073 4.714 4.640 0.002 0.000 0.215 385 D C 1.909 178.178 176.300 -0.053 0.000 1.016 385 D CA 0.156 54.147 54.000 -0.016 0.000 0.870 385 D CB 0.138 40.947 40.800 0.014 0.000 0.917 385 D HN 0.494 nan 8.370 nan 0.000 0.524 386 I N 0.092 120.613 120.570 -0.081 0.000 2.439 386 I HA -0.138 4.033 4.170 0.002 0.000 0.251 386 I C 2.140 178.164 176.117 -0.155 0.000 1.139 386 I CA 0.542 61.738 61.300 -0.173 0.000 1.438 386 I CB -0.538 37.336 38.000 -0.211 0.000 1.085 386 I HN 0.029 nan 8.210 nan 0.000 0.427 387 R N 1.233 121.675 120.500 -0.098 0.000 2.094 387 R HA -0.172 4.169 4.340 0.002 0.000 0.239 387 R C 2.373 178.621 176.300 -0.087 0.000 1.137 387 R CA 1.571 57.623 56.100 -0.081 0.000 0.943 387 R CB -0.471 29.796 30.300 -0.055 0.000 0.850 387 R HN 0.317 nan 8.270 nan 0.000 0.433 388 I N 0.650 121.171 120.570 -0.082 0.000 2.099 388 I HA -0.313 3.858 4.170 0.002 0.000 0.239 388 I C 2.448 178.496 176.117 -0.115 0.000 1.066 388 I CA 0.974 62.223 61.300 -0.085 0.000 1.324 388 I CB -0.452 37.508 38.000 -0.066 0.000 1.037 388 I HN 0.120 nan 8.210 nan 0.000 0.401 389 L N 1.050 122.187 121.223 -0.143 0.000 1.978 389 L HA -0.255 4.086 4.340 0.002 0.000 0.218 389 L C 2.665 179.428 176.870 -0.178 0.000 1.075 389 L CA 1.954 56.674 54.840 -0.199 0.000 0.767 389 L CB -0.791 41.128 42.059 -0.233 0.000 0.890 389 L HN 0.144 nan 8.230 nan 0.000 0.434 390 R N -0.132 120.267 120.500 -0.168 0.000 2.127 390 R HA -0.161 4.180 4.340 0.002 0.000 0.238 390 R C 1.935 178.198 176.300 -0.061 0.000 1.134 390 R CA 1.474 57.506 56.100 -0.114 0.000 0.975 390 R CB -1.148 29.086 30.300 -0.111 0.000 0.865 390 R HN 0.513 nan 8.270 nan 0.000 0.447 391 D N 0.475 120.833 120.400 -0.070 0.000 2.144 391 D HA -0.084 4.558 4.640 0.002 0.000 0.199 391 D C 2.000 178.285 176.300 -0.025 0.000 0.984 391 D CA 0.808 54.776 54.000 -0.053 0.000 0.834 391 D CB -0.130 40.620 40.800 -0.082 0.000 0.955 391 D HN 0.226 nan 8.370 nan 0.000 0.465 392 I N 0.719 121.267 120.570 -0.038 0.000 2.233 392 I HA -0.186 3.985 4.170 0.002 0.000 0.243 392 I C 2.468 178.685 176.117 0.167 0.000 1.093 392 I CA 0.861 62.190 61.300 0.049 0.000 1.380 392 I CB -0.152 37.796 38.000 -0.088 0.000 1.067 392 I HN -0.006 nan 8.210 nan 0.000 0.413 393 E N 0.845 121.086 120.200 0.068 0.000 2.085 393 E HA -0.335 4.016 4.350 0.002 0.000 0.194 393 E C 2.190 178.855 176.600 0.109 0.000 0.994 393 E CA 1.709 58.172 56.400 0.104 0.000 0.801 393 E CB -0.060 29.666 29.700 0.044 0.000 0.743 393 E HN 0.485 nan 8.360 nan 0.000 0.453 394 Q N -0.713 119.128 119.800 0.069 0.000 2.079 394 Q HA -0.214 4.127 4.340 0.002 0.000 0.200 394 Q C 2.102 178.136 176.000 0.058 0.000 0.974 394 Q CA 1.408 57.243 55.803 0.054 0.000 0.840 394 Q CB -0.289 28.469 28.738 0.033 0.000 0.898 394 Q HN 0.363 nan 8.270 nan 0.000 0.430 395 Y N 0.113 120.349 120.300 -0.107 0.000 2.114 395 Y HA -0.287 4.265 4.550 0.002 0.000 0.282 395 Y C 1.144 176.876 175.900 -0.281 0.000 1.165 395 Y CA 1.931 59.881 58.100 -0.249 0.000 1.148 395 Y CB -0.412 37.796 38.460 -0.420 0.000 0.972 395 Y HN 0.226 nan 8.280 nan 0.000 0.504 396 Y N -0.467 119.828 120.300 -0.008 0.000 2.466 396 Y HA 0.168 4.719 4.550 0.002 0.000 0.272 396 Y C 1.286 177.158 175.900 -0.047 0.000 1.169 396 Y CA 0.367 58.419 58.100 -0.080 0.000 1.285 396 Y CB -0.074 38.408 38.460 0.037 0.000 1.078 396 Y HN -0.120 nan 8.280 nan 0.000 0.523 397 S N 0.740 116.487 115.700 0.079 0.000 3.550 397 S HA -0.212 4.259 4.470 0.002 0.000 0.372 397 S C 0.356 175.005 174.600 0.082 0.000 0.966 397 S CA 1.095 59.330 58.200 0.058 0.000 1.229 397 S CB -1.342 61.871 63.200 0.021 0.000 0.917 397 S HN 0.597 nan 8.310 nan 0.000 0.496 398 T N -0.024 114.600 114.554 0.116 0.000 2.844 398 T HA 0.616 4.967 4.350 0.002 0.000 0.274 398 T C -1.000 173.755 174.700 0.092 0.000 0.991 398 T CA -0.545 61.617 62.100 0.103 0.000 0.983 398 T CB 1.185 70.132 68.868 0.132 0.000 1.310 398 T HN 0.311 nan 8.240 nan 0.000 0.596 399 Q N 1.444 121.294 119.800 0.083 0.000 2.337 399 Q HA 0.447 4.788 4.340 0.002 0.000 0.264 399 Q C -1.065 174.997 176.000 0.104 0.000 1.007 399 Q CA -0.253 55.606 55.803 0.094 0.000 0.727 399 Q CB 1.428 30.214 28.738 0.081 0.000 1.256 399 Q HN 0.563 nan 8.270 nan 0.000 0.467 400 I N 2.371 123.038 120.570 0.161 0.000 2.310 400 I HA 0.250 4.421 4.170 0.002 0.000 0.287 400 I C -0.219 176.145 176.117 0.411 0.000 1.073 400 I CA -0.522 60.922 61.300 0.240 0.000 1.216 400 I CB 0.473 38.623 38.000 0.251 0.000 1.415 400 I HN 0.344 nan 8.210 nan 0.000 0.480 401 D N 4.887 125.488 120.400 0.335 0.000 2.294 401 D HA 0.152 4.793 4.640 0.002 0.000 0.250 401 D C 0.127 176.415 176.300 -0.020 0.000 1.058 401 D CA -0.499 53.670 54.000 0.280 0.000 0.950 401 D CB 1.129 42.093 40.800 0.274 0.000 1.158 401 D HN 0.395 nan 8.370 nan 0.000 0.453 402 E N 0.439 120.452 120.200 -0.311 0.000 2.568 402 E HA -0.111 4.240 4.350 0.002 0.000 0.262 402 E C -0.005 176.339 176.600 -0.427 0.000 0.961 402 E CA 0.149 56.130 56.400 -0.699 0.000 0.945 402 E CB 0.360 29.865 29.700 -0.325 0.000 0.924 402 E HN 0.164 nan 8.360 nan 0.000 0.467 403 M N 6.945 126.270 119.600 -0.458 0.000 2.364 403 M HA 0.132 4.613 4.480 0.002 0.000 0.342 403 M C -2.195 173.883 176.300 -0.369 0.000 1.601 403 M CA -1.411 53.704 55.300 -0.308 0.000 1.156 403 M CB -0.065 32.454 32.600 -0.135 0.000 1.912 403 M HN 0.370 nan 8.290 nan 0.000 0.460 404 P HA 0.320 nan 4.420 nan 0.000 0.290 404 P C -0.374 176.727 177.300 -0.332 0.000 1.283 404 P CA -0.672 62.185 63.100 -0.406 0.000 0.869 404 P CB 1.451 32.874 31.700 -0.462 0.000 1.100 405 M N 1.844 121.319 119.600 -0.208 0.000 1.703 405 M HA 0.006 4.488 4.480 0.002 0.000 0.160 405 M C 1.162 177.382 176.300 -0.134 0.000 1.205 405 M CA 0.432 55.644 55.300 -0.147 0.000 0.775 405 M CB -0.089 32.449 32.600 -0.104 0.000 1.051 405 M HN 0.669 nan 8.290 nan 0.000 0.417 406 N N -0.070 118.579 118.700 -0.086 0.000 2.654 406 N HA -0.175 4.566 4.740 0.002 0.000 0.248 406 N C 0.210 175.683 175.510 -0.062 0.000 1.116 406 N CA 1.194 54.207 53.050 -0.062 0.000 0.730 406 N CB -2.145 36.310 38.487 -0.053 0.000 1.040 406 N HN 0.479 nan 8.380 nan 0.000 0.548 407 V N -1.687 118.179 119.914 -0.080 0.000 2.688 407 V HA -0.180 3.941 4.120 0.002 0.000 0.256 407 V C 3.040 179.133 176.094 -0.001 0.000 1.084 407 V CA 1.956 64.224 62.300 -0.054 0.000 1.103 407 V CB -1.280 30.514 31.823 -0.047 0.000 0.688 407 V HN 0.643 nan 8.190 nan 0.000 0.480 408 A N 0.578 123.392 122.820 -0.010 0.000 1.917 408 A HA -0.298 4.023 4.320 0.002 0.000 0.219 408 A C 2.037 179.623 177.584 0.004 0.000 1.182 408 A CA 2.237 54.273 52.037 -0.002 0.000 0.633 408 A CB -0.668 18.327 19.000 -0.008 0.000 0.819 408 A HN 0.532 nan 8.150 nan 0.000 0.448 409 D N -0.718 119.682 120.400 -0.000 0.000 2.178 409 D HA -0.099 4.542 4.640 0.002 0.000 0.201 409 D C 1.666 177.978 176.300 0.019 0.000 0.980 409 D CA 0.880 54.883 54.000 0.005 0.000 0.842 409 D CB -0.236 40.563 40.800 -0.002 0.000 0.948 409 D HN 0.323 nan 8.370 nan 0.000 0.472 410 L N 0.424 121.667 121.223 0.033 0.000 2.291 410 L HA 0.072 4.413 4.340 0.002 0.000 0.214 410 L C 1.899 178.803 176.870 0.056 0.000 1.120 410 L CA 0.862 55.739 54.840 0.062 0.000 0.799 410 L CB -0.030 42.101 42.059 0.119 0.000 0.925 410 L HN -0.000 nan 8.230 nan 0.000 0.446 411 I N -2.038 118.558 120.570 0.043 0.000 4.070 411 I HA -0.025 4.146 4.170 0.002 0.000 0.328 411 I C 1.171 177.297 176.117 0.015 0.000 1.298 411 I CA 0.030 61.349 61.300 0.031 0.000 1.173 411 I CB 0.399 38.417 38.000 0.030 0.000 1.051 411 I HN 0.059 nan 8.210 nan 0.000 0.409 412 L N 1.525 122.756 121.223 0.013 0.000 2.700 412 L HA 0.094 4.436 4.340 0.002 0.000 0.240 412 L C 0.833 177.707 176.870 0.007 0.000 1.162 412 L CA 1.040 55.883 54.840 0.006 0.000 0.874 412 L CB -1.735 40.326 42.059 0.004 0.000 1.001 412 L HN 0.330 nan 8.230 nan 0.000 0.447 413 E N 0.000 120.207 120.200 0.011 0.000 2.725 413 E HA 0.000 4.351 4.350 0.002 0.000 0.291 413 E CA 0.000 56.406 56.400 0.010 0.000 0.976 413 E CB 0.000 29.703 29.700 0.006 0.000 0.812 413 E HN 0.000 nan 8.360 nan 0.000 0.440