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 2xb2_1_A 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 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 0.000 176.305 176.300 0.009 0.000 2.045 22 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 22 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 23 M N -1.468 118.141 119.600 0.014 0.000 2.943 23 M HA -0.161 4.318 4.480 -0.001 0.000 0.198 23 M C 0.615 176.986 176.300 0.119 0.000 0.606 23 M CA 1.465 56.801 55.300 0.061 0.000 0.744 23 M CB -2.909 29.732 32.600 0.068 0.000 2.671 23 M HN 0.726 nan 8.290 nan 0.000 0.342 24 T N -1.873 112.707 114.554 0.044 0.000 3.019 24 T HA 0.144 4.494 4.350 -0.001 0.000 0.247 24 T C 1.447 176.045 174.700 -0.169 0.000 0.992 24 T CA 0.704 62.798 62.100 -0.010 0.000 1.036 24 T CB 0.636 69.482 68.868 -0.037 0.000 1.063 24 T HN 0.394 nan 8.240 nan 0.000 0.476 25 K N 1.141 121.470 120.400 -0.117 0.000 2.374 25 K HA 0.312 4.632 4.320 -0.001 0.000 0.196 25 K C 0.356 176.878 176.600 -0.130 0.000 1.023 25 K CA -0.104 56.094 56.287 -0.147 0.000 1.103 25 K CB 0.759 33.200 32.500 -0.098 0.000 0.848 25 K HN 0.101 nan 8.250 nan 0.000 0.528 26 V N 2.121 121.961 119.914 -0.123 0.000 2.763 26 V HA -0.039 4.080 4.120 -0.001 0.000 0.306 26 V C -0.278 175.612 176.094 -0.340 0.000 1.059 26 V CA 0.232 62.384 62.300 -0.246 0.000 1.138 26 V CB 0.868 32.492 31.823 -0.331 0.000 0.940 26 V HN 0.199 nan 8.190 nan 0.000 0.489 27 E N 5.135 125.139 120.200 -0.327 0.000 2.134 27 E HA 0.362 4.711 4.350 -0.001 0.000 0.278 27 E C -1.441 174.988 176.600 -0.286 0.000 0.959 27 E CA -0.402 55.859 56.400 -0.233 0.000 0.783 27 E CB 1.239 30.887 29.700 -0.087 0.000 1.095 27 E HN 0.595 nan 8.360 nan 0.000 0.399 28 F N 2.778 122.742 119.950 0.023 0.000 2.411 28 F HA 0.242 4.769 4.527 -0.000 0.000 0.350 28 F C 0.872 176.668 175.800 -0.006 0.000 1.114 28 F CA -0.481 57.508 58.000 -0.020 0.000 1.135 28 F CB 0.845 39.800 39.000 -0.076 0.000 1.120 28 F HN 0.226 nan 8.300 nan 0.000 0.495 29 E N 0.871 121.182 120.200 0.185 0.000 2.281 29 E HA 0.321 4.671 4.350 -0.001 0.000 0.262 29 E C -0.532 176.117 176.600 0.081 0.000 0.933 29 E CA -0.822 55.639 56.400 0.101 0.000 0.809 29 E CB 1.599 31.337 29.700 0.063 0.000 1.242 29 E HN 0.345 nan 8.360 nan 0.000 0.418 30 T N 1.376 115.961 114.554 0.051 0.000 2.916 30 T HA 0.086 4.435 4.350 -0.001 0.000 0.303 30 T C 0.301 175.019 174.700 0.029 0.000 1.025 30 T CA 0.100 62.220 62.100 0.033 0.000 1.142 30 T CB 0.314 69.195 68.868 0.022 0.000 0.947 30 T HN 0.258 nan 8.240 nan 0.000 0.544 31 S N 3.231 118.945 115.700 0.023 0.000 2.593 31 S HA -0.051 4.419 4.470 -0.001 0.000 0.300 31 S C 1.368 175.979 174.600 0.018 0.000 1.267 31 S CA -0.288 57.924 58.200 0.021 0.000 1.065 31 S CB 0.356 63.565 63.200 0.015 0.000 0.807 31 S HN 0.684 nan 8.310 nan 0.000 0.499 32 E N 2.695 122.906 120.200 0.018 0.000 2.077 32 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 32 E C 1.789 178.396 176.600 0.012 0.000 0.989 32 E CA 1.381 57.789 56.400 0.014 0.000 0.800 32 E CB -0.063 29.646 29.700 0.014 0.000 0.746 32 E HN 0.725 nan 8.360 nan 0.000 0.452 33 E N 0.527 120.735 120.200 0.012 0.000 2.118 33 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 33 E C 0.165 176.771 176.600 0.010 0.000 0.992 33 E CA 0.567 56.974 56.400 0.011 0.000 0.804 33 E CB -0.071 29.636 29.700 0.012 0.000 0.741 33 E HN 0.036 nan 8.360 nan 0.000 0.458 34 V N 3.702 123.622 119.914 0.011 0.000 2.625 34 V HA -0.107 4.013 4.120 -0.001 0.000 0.305 34 V C 0.270 176.367 176.094 0.006 0.000 1.055 34 V CA 0.583 62.889 62.300 0.009 0.000 1.209 34 V CB -0.150 31.679 31.823 0.010 0.000 0.877 34 V HN 0.260 nan 8.190 nan 0.000 0.489 35 D N 4.309 124.712 120.400 0.004 0.000 2.493 35 D HA 0.537 5.177 4.640 -0.001 0.000 0.239 35 D C -0.837 175.460 176.300 -0.004 0.000 1.049 35 D CA -0.689 53.311 54.000 0.001 0.000 1.008 35 D CB 2.138 42.940 40.800 0.003 0.000 1.398 35 D HN 0.211 nan 8.370 nan 0.000 0.513 36 V N 0.154 120.062 119.914 -0.009 0.000 2.435 36 V HA 0.472 4.592 4.120 -0.001 0.000 0.290 36 V C -0.077 176.003 176.094 -0.023 0.000 1.030 36 V CA -0.388 61.901 62.300 -0.019 0.000 0.881 36 V CB 1.578 33.388 31.823 -0.022 0.000 0.983 36 V HN 0.684 nan 8.190 nan 0.000 0.445 37 T N 7.267 121.799 114.554 -0.036 0.000 2.809 37 T HA 0.313 4.663 4.350 -0.001 0.000 0.296 37 T C -2.005 172.651 174.700 -0.075 0.000 1.015 37 T CA -1.094 60.981 62.100 -0.041 0.000 0.954 37 T CB 1.926 70.773 68.868 -0.035 0.000 0.950 37 T HN 0.418 nan 8.240 nan 0.000 0.450 38 P HA -0.033 nan 4.420 nan 0.000 0.216 38 P C 0.800 178.037 177.300 -0.106 0.000 1.153 38 P CA 1.001 64.060 63.100 -0.069 0.000 0.848 38 P CB 0.136 31.818 31.700 -0.029 0.000 0.787 39 T N -5.272 109.236 114.554 -0.076 0.000 2.930 39 T HA 0.401 4.750 4.350 -0.001 0.000 0.290 39 T C 0.506 175.166 174.700 -0.066 0.000 1.052 39 T CA -0.656 61.407 62.100 -0.061 0.000 1.017 39 T CB 0.645 69.565 68.868 0.087 0.000 1.137 39 T HN -0.193 nan 8.240 nan 0.000 0.511 40 F N 0.531 120.525 119.950 0.073 0.000 2.293 40 F HA 0.002 4.529 4.527 -0.001 0.000 0.300 40 F C 2.323 178.155 175.800 0.054 0.000 1.086 40 F CA 0.857 58.866 58.000 0.014 0.000 1.375 40 F CB -0.265 38.654 39.000 -0.135 0.000 1.045 40 F HN 0.623 nan 8.300 nan 0.000 0.516 41 D N -0.324 120.252 120.400 0.294 0.000 2.097 41 D HA -0.142 4.498 4.640 -0.001 0.000 0.195 41 D C 1.960 178.340 176.300 0.132 0.000 0.989 41 D CA 1.921 56.050 54.000 0.216 0.000 0.827 41 D CB -0.563 40.364 40.800 0.213 0.000 0.966 41 D HN 0.249 nan 8.370 nan 0.000 0.456 42 T N 1.089 115.703 114.554 0.100 0.000 3.051 42 T HA -0.012 4.337 4.350 -0.001 0.000 0.269 42 T C 1.839 176.573 174.700 0.056 0.000 1.127 42 T CA 0.370 62.508 62.100 0.063 0.000 1.107 42 T CB -0.062 68.830 68.868 0.040 0.000 0.898 42 T HN 0.146 nan 8.240 nan 0.000 0.517 43 M N 0.668 120.311 119.600 0.072 0.000 2.686 43 M HA 0.169 4.649 4.480 -0.001 0.000 0.246 43 M C 1.440 177.779 176.300 0.064 0.000 1.096 43 M CA 0.261 55.601 55.300 0.066 0.000 1.076 43 M CB -0.118 32.535 32.600 0.088 0.000 1.504 43 M HN 0.369 nan 8.290 nan 0.000 0.524 44 G N 2.006 110.846 108.800 0.066 0.000 2.324 44 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.292 44 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.292 44 G C -0.683 174.248 174.900 0.053 0.000 1.079 44 G CA -0.372 44.760 45.100 0.054 0.000 1.026 44 G HN 0.241 nan 8.290 nan 0.000 0.506 45 L N -0.367 120.893 121.223 0.062 0.000 2.344 45 L HA 0.626 4.966 4.340 -0.001 0.000 0.272 45 L C 1.353 178.245 176.870 0.038 0.000 1.035 45 L CA -1.100 53.770 54.840 0.049 0.000 0.807 45 L CB 1.014 43.106 42.059 0.055 0.000 1.237 45 L HN 0.405 nan 8.230 nan 0.000 0.442 46 R N 1.096 121.610 120.500 0.023 0.000 2.638 46 R HA -0.037 4.303 4.340 -0.001 0.000 0.268 46 R C 1.143 177.458 176.300 0.025 0.000 1.006 46 R CA 0.252 56.362 56.100 0.018 0.000 1.088 46 R CB 0.173 30.476 30.300 0.005 0.000 0.950 46 R HN 0.759 nan 8.270 nan 0.000 0.419 47 E N 2.355 122.571 120.200 0.026 0.000 2.118 47 E HA -0.287 4.063 4.350 -0.001 0.000 0.195 47 E C 0.303 176.923 176.600 0.034 0.000 0.992 47 E CA 1.477 57.897 56.400 0.032 0.000 0.804 47 E CB -0.068 29.643 29.700 0.019 0.000 0.741 47 E HN 0.568 nan 8.360 nan 0.000 0.458 48 D N 1.175 121.593 120.400 0.030 0.000 2.084 48 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 48 D C 2.131 178.476 176.300 0.074 0.000 0.990 48 D CA 1.075 55.112 54.000 0.062 0.000 0.826 48 D CB -0.329 40.503 40.800 0.053 0.000 0.971 48 D HN 0.189 nan 8.370 nan 0.000 0.453 49 L N 1.110 122.342 121.223 0.015 0.000 2.042 49 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 49 L C 2.219 179.049 176.870 -0.067 0.000 1.076 49 L CA 1.294 56.111 54.840 -0.039 0.000 0.749 49 L CB -0.813 41.218 42.059 -0.046 0.000 0.893 49 L HN -0.010 nan 8.230 nan 0.000 0.432 50 L N -0.344 120.863 121.223 -0.026 0.000 2.083 50 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 50 L C 2.729 179.612 176.870 0.020 0.000 1.083 50 L CA 1.820 56.633 54.840 -0.045 0.000 0.752 50 L CB -0.731 41.368 42.059 0.066 0.000 0.899 50 L HN 0.357 nan 8.230 nan 0.000 0.433 51 R N -0.909 119.654 120.500 0.106 0.000 2.075 51 R HA -0.100 4.239 4.340 -0.001 0.000 0.232 51 R C 2.142 178.579 176.300 0.229 0.000 1.126 51 R CA 1.293 57.507 56.100 0.189 0.000 0.963 51 R CB -0.664 29.713 30.300 0.128 0.000 0.858 51 R HN 0.516 nan 8.270 nan 0.000 0.435 52 G N 0.822 109.712 108.800 0.151 0.000 2.422 52 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 52 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 52 G C 1.454 176.238 174.900 -0.193 0.000 1.140 52 G CA 0.559 45.623 45.100 -0.060 0.000 0.775 52 G HN 0.243 nan 8.290 nan 0.000 0.545 53 I N -0.598 119.795 120.570 -0.294 0.000 2.142 53 I HA -0.188 3.981 4.170 -0.001 0.000 0.240 53 I C 2.416 178.265 176.117 -0.447 0.000 1.078 53 I CA 1.093 62.060 61.300 -0.555 0.000 1.343 53 I CB -0.254 37.267 38.000 -0.798 0.000 1.046 53 I HN 0.097 nan 8.210 nan 0.000 0.405 54 Y N 0.687 120.877 120.300 -0.183 0.000 2.293 54 Y HA -0.148 4.401 4.550 -0.001 0.000 0.291 54 Y C 2.575 178.451 175.900 -0.040 0.000 1.137 54 Y CA 0.985 59.041 58.100 -0.073 0.000 1.202 54 Y CB -0.867 37.586 38.460 -0.013 0.000 0.990 54 Y HN 0.124 nan 8.280 nan 0.000 0.537 55 A N -0.963 121.938 122.820 0.135 0.000 1.898 55 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 55 A C 1.996 179.599 177.584 0.031 0.000 1.181 55 A CA 1.414 53.515 52.037 0.106 0.000 0.620 55 A CB -1.321 17.781 19.000 0.170 0.000 0.819 55 A HN 0.525 nan 8.150 nan 0.000 0.442 56 Y N 0.143 120.302 120.300 -0.235 0.000 2.483 56 Y HA 0.116 4.666 4.550 -0.000 0.000 0.291 56 Y C 1.705 177.457 175.900 -0.247 0.000 1.143 56 Y CA 1.164 59.066 58.100 -0.331 0.000 1.289 56 Y CB -0.163 37.937 38.460 -0.599 0.000 0.983 56 Y HN 0.466 nan 8.280 nan 0.000 0.556 57 G N -2.353 106.355 108.800 -0.153 0.000 2.296 57 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.188 57 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.188 57 G C -0.003 175.000 174.900 0.172 0.000 1.000 57 G CA -0.235 44.831 45.100 -0.057 0.000 0.672 57 G HN 0.063 nan 8.290 nan 0.000 0.483 58 F N 1.801 121.704 119.950 -0.079 0.000 2.506 58 F HA 0.520 5.046 4.527 -0.000 0.000 0.351 58 F C 1.481 177.373 175.800 0.154 0.000 1.136 58 F CA -0.068 57.910 58.000 -0.036 0.000 1.298 58 F CB 0.856 39.742 39.000 -0.190 0.000 1.145 58 F HN 0.246 nan 8.300 nan 0.000 0.593 59 E N 0.474 120.934 120.200 0.433 0.000 2.354 59 E HA 0.095 4.445 4.350 -0.001 0.000 0.203 59 E C 0.075 177.003 176.600 0.546 0.000 0.841 59 E CA -0.014 56.671 56.400 0.475 0.000 1.046 59 E CB 0.916 30.781 29.700 0.276 0.000 1.040 59 E HN 0.366 nan 8.360 nan 0.000 0.504 60 K N 1.810 122.453 120.400 0.406 0.000 2.464 60 K HA 0.305 4.625 4.320 -0.001 0.000 0.253 60 K C -2.850 173.787 176.600 0.061 0.000 0.933 60 K CA -2.383 54.032 56.287 0.214 0.000 0.801 60 K CB 2.131 34.698 32.500 0.113 0.000 1.271 60 K HN -0.185 nan 8.250 nan 0.000 0.430 61 P HA 0.015 nan 4.420 nan 0.000 0.271 61 P C -0.406 176.796 177.300 -0.164 0.000 1.218 61 P CA -0.189 62.583 63.100 -0.546 0.000 0.780 61 P CB 1.168 32.231 31.700 -1.062 0.000 0.901 62 S N 1.330 117.004 115.700 -0.044 0.000 2.641 62 S HA 0.380 4.849 4.470 -0.001 0.000 0.261 62 S C 1.634 176.200 174.600 -0.057 0.000 1.257 62 S CA -0.054 58.140 58.200 -0.009 0.000 0.983 62 S CB -0.003 63.236 63.200 0.066 0.000 0.990 62 S HN 0.543 nan 8.310 nan 0.000 0.572 63 A N 0.523 123.308 122.820 -0.058 0.000 1.865 63 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 63 A C 2.093 179.656 177.584 -0.035 0.000 1.191 63 A CA 1.775 53.780 52.037 -0.052 0.000 0.623 63 A CB -1.196 17.773 19.000 -0.053 0.000 0.826 63 A HN 0.900 nan 8.150 nan 0.000 0.444 64 I N 0.046 120.605 120.570 -0.019 0.000 2.286 64 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 64 I C 2.405 178.526 176.117 0.006 0.000 1.115 64 I CA 1.877 63.178 61.300 0.002 0.000 1.392 64 I CB -0.375 37.637 38.000 0.020 0.000 1.065 64 I HN 0.464 nan 8.210 nan 0.000 0.418 65 Q N -0.402 119.396 119.800 -0.002 0.000 2.167 65 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 65 Q C 2.188 178.163 176.000 -0.042 0.000 0.970 65 Q CA 1.511 57.314 55.803 0.001 0.000 0.855 65 Q CB -0.271 28.470 28.738 0.005 0.000 0.911 65 Q HN 0.641 nan 8.270 nan 0.000 0.438 66 Q N 0.163 119.918 119.800 -0.076 0.000 2.224 66 Q HA -0.098 4.241 4.340 -0.001 0.000 0.203 66 Q C 1.767 177.743 176.000 -0.039 0.000 0.970 66 Q CA 1.040 56.792 55.803 -0.084 0.000 0.865 66 Q CB 0.165 28.851 28.738 -0.085 0.000 0.922 66 Q HN 0.282 nan 8.270 nan 0.000 0.445 67 R N -1.069 119.420 120.500 -0.019 0.000 2.195 67 R HA 0.206 4.546 4.340 -0.001 0.000 0.197 67 R C 1.857 178.165 176.300 0.013 0.000 0.990 67 R CA 0.751 56.849 56.100 -0.003 0.000 1.048 67 R CB 0.193 30.492 30.300 -0.002 0.000 0.997 67 R HN 0.065 nan 8.270 nan 0.000 0.502 68 A N 0.999 123.834 122.820 0.024 0.000 1.997 68 A HA 0.116 4.436 4.320 -0.001 0.000 0.212 68 A C 2.013 179.630 177.584 0.055 0.000 1.178 68 A CA 0.300 52.362 52.037 0.043 0.000 0.698 68 A CB -0.144 18.891 19.000 0.058 0.000 0.842 68 A HN 0.062 nan 8.150 nan 0.000 0.458 69 I N 0.182 120.786 120.570 0.058 0.000 2.127 69 I HA -0.315 3.855 4.170 -0.001 0.000 0.241 69 I C 2.542 178.695 176.117 0.061 0.000 1.075 69 I CA 2.054 63.398 61.300 0.073 0.000 1.334 69 I CB -0.264 37.789 38.000 0.089 0.000 1.040 69 I HN 0.392 nan 8.210 nan 0.000 0.405 70 K N 0.483 120.910 120.400 0.044 0.000 2.152 70 K HA -0.231 4.088 4.320 -0.001 0.000 0.206 70 K C 2.198 178.820 176.600 0.037 0.000 1.048 70 K CA 1.334 57.643 56.287 0.038 0.000 0.933 70 K CB 0.072 32.587 32.500 0.026 0.000 0.721 70 K HN 0.284 nan 8.250 nan 0.000 0.447 71 Q N 0.478 120.300 119.800 0.037 0.000 2.083 71 Q HA -0.064 4.276 4.340 -0.001 0.000 0.198 71 Q C 2.220 178.244 176.000 0.041 0.000 0.969 71 Q CA 1.193 57.017 55.803 0.035 0.000 0.838 71 Q CB -0.082 28.675 28.738 0.032 0.000 0.900 71 Q HN 0.443 nan 8.270 nan 0.000 0.436 72 I N 1.305 121.907 120.570 0.053 0.000 2.252 72 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 72 I C 2.171 178.320 176.117 0.053 0.000 1.102 72 I CA 0.886 62.221 61.300 0.059 0.000 1.385 72 I CB -0.348 37.703 38.000 0.085 0.000 1.064 72 I HN 0.165 nan 8.210 nan 0.000 0.414 73 I N -1.166 119.435 120.570 0.053 0.000 3.605 73 I HA -0.059 4.111 4.170 -0.001 0.000 0.301 73 I C 1.782 177.921 176.117 0.037 0.000 1.267 73 I CA 0.929 62.256 61.300 0.045 0.000 1.236 73 I CB -0.381 37.647 38.000 0.046 0.000 1.010 73 I HN 0.144 nan 8.210 nan 0.000 0.491 74 K N 1.172 121.593 120.400 0.035 0.000 2.358 74 K HA 0.268 4.587 4.320 -0.001 0.000 0.200 74 K C 1.374 177.990 176.600 0.027 0.000 1.030 74 K CA 0.696 57.001 56.287 0.029 0.000 1.097 74 K CB 0.362 32.878 32.500 0.027 0.000 0.862 74 K HN 0.513 nan 8.250 nan 0.000 0.534 75 G N 1.354 110.172 108.800 0.030 0.000 2.317 75 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.227 75 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.227 75 G C -0.098 174.820 174.900 0.030 0.000 1.042 75 G CA -0.317 44.800 45.100 0.028 0.000 0.623 75 G HN 0.162 nan 8.290 nan 0.000 0.509 76 R N 1.750 122.267 120.500 0.029 0.000 2.698 76 R HA 0.248 4.588 4.340 -0.001 0.000 0.266 76 R C -0.365 175.954 176.300 0.032 0.000 1.026 76 R CA 0.023 56.139 56.100 0.028 0.000 1.102 76 R CB -0.062 30.252 30.300 0.024 0.000 0.978 76 R HN 0.350 nan 8.270 nan 0.000 0.436 77 D N 0.955 121.375 120.400 0.032 0.000 2.390 77 D HA 0.174 4.814 4.640 -0.001 0.000 0.249 77 D C -0.379 175.937 176.300 0.028 0.000 1.144 77 D CA 0.088 54.111 54.000 0.040 0.000 0.880 77 D CB 0.941 41.769 40.800 0.047 0.000 1.182 77 D HN 0.013 nan 8.370 nan 0.000 0.451 78 V N 3.541 123.474 119.914 0.031 0.000 2.604 78 V HA 0.429 4.548 4.120 -0.001 0.000 0.305 78 V C 0.125 176.229 176.094 0.017 0.000 1.043 78 V CA -0.792 61.521 62.300 0.023 0.000 0.888 78 V CB 1.934 33.778 31.823 0.035 0.000 0.995 78 V HN 0.374 nan 8.190 nan 0.000 0.429 79 I N 3.974 124.543 120.570 -0.002 0.000 2.428 79 I HA 0.662 4.832 4.170 -0.001 0.000 0.279 79 I C 0.212 176.327 176.117 -0.003 0.000 1.040 79 I CA -0.341 60.950 61.300 -0.015 0.000 1.171 79 I CB 1.378 39.338 38.000 -0.068 0.000 1.312 79 I HN 0.682 nan 8.210 nan 0.000 0.470 80 A N 6.226 129.059 122.820 0.022 0.000 2.330 80 A HA 0.753 5.073 4.320 -0.001 0.000 0.327 80 A C -0.685 176.923 177.584 0.040 0.000 1.155 80 A CA -0.448 51.611 52.037 0.035 0.000 0.803 80 A CB 1.706 20.743 19.000 0.062 0.000 1.208 80 A HN 0.704 nan 8.150 nan 0.000 0.477 81 Q N 0.999 120.818 119.800 0.033 0.000 2.359 81 Q HA 0.695 5.035 4.340 -0.001 0.000 0.274 81 Q C -1.231 174.784 176.000 0.025 0.000 1.074 81 Q CA -0.418 55.405 55.803 0.034 0.000 0.810 81 Q CB 2.025 30.778 28.738 0.025 0.000 1.342 81 Q HN 0.872 nan 8.270 nan 0.000 0.427 82 S N 1.403 117.116 115.700 0.022 0.000 2.587 82 S HA 0.325 4.794 4.470 -0.001 0.000 0.269 82 S C -1.649 172.942 174.600 -0.015 0.000 1.154 82 S CA -0.603 57.599 58.200 0.003 0.000 0.824 82 S CB 1.679 64.886 63.200 0.012 0.000 1.118 82 S HN 0.681 nan 8.310 nan 0.000 0.462 83 Q N 1.288 121.065 119.800 -0.039 0.000 2.524 83 Q HA 0.341 4.681 4.340 -0.001 0.000 0.246 83 Q C 0.001 175.971 176.000 -0.050 0.000 1.063 83 Q CA 0.345 56.109 55.803 -0.066 0.000 0.945 83 Q CB 0.259 28.948 28.738 -0.081 0.000 1.292 83 Q HN 0.587 nan 8.270 nan 0.000 0.518 84 S N 1.208 116.865 115.700 -0.071 0.000 2.575 84 S HA 0.268 4.738 4.470 -0.001 0.000 0.295 84 S C 0.634 175.236 174.600 0.004 0.000 1.267 84 S CA 0.585 58.766 58.200 -0.032 0.000 1.074 84 S CB -0.426 62.742 63.200 -0.053 0.000 0.829 84 S HN 0.904 nan 8.310 nan 0.000 0.497 85 G N 3.147 111.975 108.800 0.047 0.000 2.367 85 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.295 85 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.295 85 G C 0.342 175.312 174.900 0.117 0.000 1.019 85 G CA 0.259 45.411 45.100 0.086 0.000 1.224 85 G HN 1.114 nan 8.290 nan 0.000 0.510 86 T N -2.810 111.804 114.554 0.101 0.000 3.393 86 T HA 0.558 4.908 4.350 -0.001 0.000 0.298 86 T C 1.584 176.381 174.700 0.162 0.000 1.004 86 T CA 0.968 63.125 62.100 0.094 0.000 0.956 86 T CB 0.703 69.548 68.868 -0.040 0.000 1.182 86 T HN 2.183 nan 8.240 nan 0.000 0.497 87 G N 1.639 110.523 108.800 0.140 0.000 2.144 87 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 87 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 87 G C 0.802 175.722 174.900 0.033 0.000 0.988 87 G CA 0.279 45.410 45.100 0.051 0.000 0.659 87 G HN 0.507 nan 8.290 nan 0.000 0.522 88 K N -0.285 120.144 120.400 0.048 0.000 1.985 88 K HA -0.058 4.261 4.320 -0.001 0.000 0.210 88 K C 2.650 179.264 176.600 0.022 0.000 1.047 88 K CA 1.960 58.288 56.287 0.068 0.000 0.932 88 K CB -0.352 32.210 32.500 0.102 0.000 0.716 88 K HN 0.334 nan 8.250 nan 0.000 0.439 89 T N 1.148 115.680 114.554 -0.037 0.000 2.746 89 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 89 T C 1.937 176.194 174.700 -0.739 0.000 1.039 89 T CA 1.361 63.267 62.100 -0.324 0.000 1.142 89 T CB -0.292 68.507 68.868 -0.115 0.000 0.866 89 T HN 0.333 nan 8.240 nan 0.000 0.444 90 A N 1.393 124.038 122.820 -0.292 0.000 1.908 90 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 90 A C 2.538 180.015 177.584 -0.178 0.000 1.181 90 A CA 2.205 54.141 52.037 -0.168 0.000 0.627 90 A CB -1.411 17.665 19.000 0.127 0.000 0.818 90 A HN 0.473 nan 8.150 nan 0.000 0.445 91 T N 0.513 115.003 114.554 -0.106 0.000 2.580 91 T HA -0.233 4.117 4.350 -0.001 0.000 0.265 91 T C 1.569 176.283 174.700 0.023 0.000 1.063 91 T CA 2.176 64.282 62.100 0.010 0.000 1.170 91 T CB -0.665 68.247 68.868 0.072 0.000 0.863 91 T HN 0.799 nan 8.240 nan 0.000 0.418 92 F N 1.658 121.636 119.950 0.048 0.000 2.293 92 F HA 0.116 4.642 4.527 -0.001 0.000 0.300 92 F C 2.320 178.131 175.800 0.018 0.000 1.086 92 F CA 0.464 58.482 58.000 0.030 0.000 1.375 92 F CB -1.230 37.782 39.000 0.021 0.000 1.045 92 F HN -0.002 nan 8.300 nan 0.000 0.516 93 S N 1.677 117.163 115.700 -0.356 0.000 2.356 93 S HA -0.107 4.362 4.470 -0.001 0.000 0.223 93 S C 2.130 176.690 174.600 -0.065 0.000 1.032 93 S CA 1.686 59.771 58.200 -0.192 0.000 1.005 93 S CB -0.583 62.400 63.200 -0.362 0.000 0.867 93 S HN 0.464 nan 8.310 nan 0.000 0.449 94 I N 1.410 121.941 120.570 -0.064 0.000 2.179 94 I HA -0.172 3.997 4.170 -0.001 0.000 0.242 94 I C 2.418 178.549 176.117 0.023 0.000 1.088 94 I CA 0.978 62.261 61.300 -0.027 0.000 1.357 94 I CB -0.504 37.511 38.000 0.025 0.000 1.051 94 I HN 0.222 nan 8.210 nan 0.000 0.409 95 S N 0.397 116.137 115.700 0.067 0.000 2.370 95 S HA -0.146 4.323 4.470 -0.001 0.000 0.226 95 S C 2.090 176.737 174.600 0.079 0.000 1.033 95 S CA 1.200 59.452 58.200 0.086 0.000 1.011 95 S CB -0.345 62.929 63.200 0.123 0.000 0.852 95 S HN 0.225 nan 8.310 nan 0.000 0.457 96 V N 1.933 121.909 119.914 0.104 0.000 2.307 96 V HA -0.107 4.013 4.120 -0.001 0.000 0.245 96 V C 2.183 178.299 176.094 0.037 0.000 1.045 96 V CA 1.407 63.760 62.300 0.089 0.000 1.024 96 V CB -0.622 31.285 31.823 0.140 0.000 0.651 96 V HN 0.409 nan 8.190 nan 0.000 0.449 97 L N -0.262 120.965 121.223 0.007 0.000 2.079 97 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 97 L C 2.649 179.502 176.870 -0.028 0.000 1.081 97 L CA 1.831 56.651 54.840 -0.034 0.000 0.752 97 L CB -0.547 41.469 42.059 -0.071 0.000 0.896 97 L HN 0.392 nan 8.230 nan 0.000 0.433 98 Q N -0.188 119.608 119.800 -0.007 0.000 2.084 98 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 98 Q C 1.957 177.961 176.000 0.007 0.000 0.978 98 Q CA 1.856 57.659 55.803 0.001 0.000 0.844 98 Q CB -0.488 28.261 28.738 0.019 0.000 0.898 98 Q HN 0.494 nan 8.270 nan 0.000 0.426 99 C N 0.816 120.126 119.300 0.017 0.000 2.509 99 C HA 0.295 4.754 4.460 -0.001 0.000 0.301 99 C C 0.609 175.607 174.990 0.014 0.000 1.317 99 C CA -0.590 58.440 59.018 0.020 0.000 1.667 99 C CB -1.820 25.938 27.740 0.030 0.000 1.717 99 C HN 0.381 nan 8.230 nan 0.000 0.595 100 L N 0.878 122.099 121.223 -0.002 0.000 2.454 100 L HA 0.359 4.699 4.340 -0.001 0.000 0.256 100 L C -0.052 176.811 176.870 -0.012 0.000 1.136 100 L CA 0.103 54.936 54.840 -0.011 0.000 0.804 100 L CB 0.700 42.717 42.059 -0.069 0.000 1.181 100 L HN 0.047 nan 8.230 nan 0.000 0.469 101 D N 0.641 121.046 120.400 0.009 0.000 2.375 101 D HA 0.207 4.846 4.640 -0.001 0.000 0.259 101 D C 0.905 177.230 176.300 0.041 0.000 1.235 101 D CA -0.430 53.582 54.000 0.020 0.000 0.924 101 D CB 0.718 41.541 40.800 0.038 0.000 1.143 101 D HN 0.220 nan 8.370 nan 0.000 0.529 102 I N 1.790 122.339 120.570 -0.033 0.000 2.399 102 I HA -0.233 3.937 4.170 -0.001 0.000 0.254 102 I C 1.961 178.161 176.117 0.137 0.000 1.146 102 I CA 1.021 62.310 61.300 -0.017 0.000 1.412 102 I CB -0.694 37.263 38.000 -0.071 0.000 1.076 102 I HN 0.540 nan 8.210 nan 0.000 0.432 103 Q N 0.276 120.121 119.800 0.076 0.000 2.124 103 Q HA -0.057 4.283 4.340 -0.001 0.000 0.202 103 Q C 1.088 177.127 176.000 0.065 0.000 0.977 103 Q CA 0.729 56.568 55.803 0.060 0.000 0.850 103 Q CB -0.461 28.296 28.738 0.032 0.000 0.901 103 Q HN 0.389 nan 8.270 nan 0.000 0.429 104 V N 2.125 122.087 119.914 0.080 0.000 2.364 104 V HA 0.184 4.304 4.120 -0.001 0.000 0.272 104 V C -0.073 176.041 176.094 0.033 0.000 1.036 104 V CA -0.340 61.984 62.300 0.041 0.000 0.880 104 V CB 0.790 32.631 31.823 0.030 0.000 0.991 104 V HN 0.117 nan 8.190 nan 0.000 0.460 105 R N 6.217 126.666 120.500 -0.085 0.000 3.657 105 R HA 0.374 4.714 4.340 -0.001 0.000 0.220 105 R C -0.633 175.522 176.300 -0.242 0.000 1.548 105 R CA -0.011 55.918 56.100 -0.284 0.000 1.465 105 R CB 0.122 30.247 30.300 -0.291 0.000 1.330 105 R HN 0.765 nan 8.270 nan 0.000 0.707 106 E N 0.447 120.545 120.200 -0.170 0.000 2.331 106 E HA 0.157 4.507 4.350 -0.001 0.000 0.275 106 E C -0.871 175.696 176.600 -0.056 0.000 0.895 106 E CA -0.782 55.556 56.400 -0.102 0.000 0.753 106 E CB 2.071 31.739 29.700 -0.054 0.000 1.216 106 E HN 0.046 nan 8.360 nan 0.000 0.434 107 T N 2.835 117.367 114.554 -0.037 0.000 2.792 107 T HA -0.046 4.303 4.350 -0.001 0.000 0.286 107 T C 0.850 175.564 174.700 0.025 0.000 0.970 107 T CA 0.596 62.702 62.100 0.010 0.000 1.187 107 T CB 0.009 68.885 68.868 0.012 0.000 0.915 107 T HN 0.470 nan 8.240 nan 0.000 0.529 108 Q N 1.350 121.182 119.800 0.054 0.000 2.189 108 Q HA 0.521 4.861 4.340 -0.001 0.000 0.223 108 Q C 0.137 176.160 176.000 0.038 0.000 0.828 108 Q CA -0.478 55.352 55.803 0.045 0.000 0.967 108 Q CB 0.900 29.674 28.738 0.060 0.000 1.139 108 Q HN 0.581 nan 8.270 nan 0.000 0.497 109 A N 1.549 124.395 122.820 0.043 0.000 2.429 109 A HA 0.585 4.905 4.320 -0.001 0.000 0.289 109 A C -1.839 175.758 177.584 0.022 0.000 1.043 109 A CA -0.603 51.453 52.037 0.031 0.000 0.722 109 A CB 1.516 20.545 19.000 0.047 0.000 1.243 109 A HN 0.206 nan 8.150 nan 0.000 0.415 110 L N 3.729 124.951 121.223 -0.002 0.000 2.305 110 L HA 0.754 5.093 4.340 -0.001 0.000 0.284 110 L C -1.066 175.775 176.870 -0.048 0.000 1.013 110 L CA -0.307 54.525 54.840 -0.013 0.000 0.819 110 L CB 0.845 42.896 42.059 -0.012 0.000 1.227 110 L HN 0.588 nan 8.230 nan 0.000 0.417 111 I N 6.062 126.603 120.570 -0.048 0.000 2.404 111 I HA 0.420 4.589 4.170 -0.001 0.000 0.293 111 I C -0.788 175.275 176.117 -0.091 0.000 0.992 111 I CA -0.555 60.682 61.300 -0.104 0.000 1.149 111 I CB 1.614 39.589 38.000 -0.042 0.000 1.315 111 I HN 0.454 nan 8.210 nan 0.000 0.446 112 L N 5.728 126.870 121.223 -0.134 0.000 2.365 112 L HA 0.864 5.203 4.340 -0.001 0.000 0.273 112 L C -0.286 176.489 176.870 -0.157 0.000 1.000 112 L CA -0.534 54.233 54.840 -0.121 0.000 0.819 112 L CB 1.990 43.978 42.059 -0.118 0.000 1.284 112 L HN 0.694 nan 8.230 nan 0.000 0.418 113 A N 3.552 126.282 122.820 -0.149 0.000 2.469 113 A HA 0.780 5.100 4.320 -0.001 0.000 0.299 113 A C -2.271 175.159 177.584 -0.255 0.000 1.098 113 A CA -1.289 50.641 52.037 -0.178 0.000 0.737 113 A CB 1.607 20.548 19.000 -0.099 0.000 1.312 113 A HN 0.523 nan 8.150 nan 0.000 0.414 114 P HA -0.038 nan 4.420 nan 0.000 0.221 114 P C 0.652 177.911 177.300 -0.068 0.000 1.150 114 P CA 1.875 64.740 63.100 -0.391 0.000 0.800 114 P CB 0.038 31.538 31.700 -0.333 0.000 0.787 115 T N -4.552 109.968 114.554 -0.057 0.000 2.887 115 T HA 0.458 4.807 4.350 -0.001 0.000 0.292 115 T C 1.078 175.767 174.700 -0.019 0.000 1.087 115 T CA -0.901 61.199 62.100 0.001 0.000 1.009 115 T CB 2.318 71.180 68.868 -0.009 0.000 1.203 115 T HN -0.187 nan 8.240 nan 0.000 0.518 116 R N 0.235 120.735 120.500 -0.000 0.000 2.062 116 R HA 0.009 4.349 4.340 -0.001 0.000 0.229 116 R C 2.146 178.427 176.300 -0.033 0.000 1.128 116 R CA 1.384 57.477 56.100 -0.012 0.000 0.960 116 R CB -0.399 29.904 30.300 0.005 0.000 0.855 116 R HN 0.669 nan 8.270 nan 0.000 0.432 117 E N 0.975 121.150 120.200 -0.040 0.000 2.130 117 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 117 E C 1.734 178.278 176.600 -0.093 0.000 0.998 117 E CA 0.994 57.355 56.400 -0.066 0.000 0.806 117 E CB -0.218 29.418 29.700 -0.107 0.000 0.738 117 E HN 0.111 nan 8.360 nan 0.000 0.459 118 L N 0.181 121.342 121.223 -0.104 0.000 2.044 118 L HA 0.016 4.356 4.340 -0.001 0.000 0.205 118 L C 2.053 178.891 176.870 -0.053 0.000 1.075 118 L CA 2.018 56.802 54.840 -0.093 0.000 0.747 118 L CB -1.017 40.984 42.059 -0.096 0.000 0.903 118 L HN 0.101 nan 8.230 nan 0.000 0.435 119 A N -0.808 121.982 122.820 -0.050 0.000 1.892 119 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 119 A C 2.270 179.826 177.584 -0.046 0.000 1.188 119 A CA 2.410 54.422 52.037 -0.042 0.000 0.631 119 A CB -1.274 17.695 19.000 -0.051 0.000 0.822 119 A HN 0.337 nan 8.150 nan 0.000 0.447 120 V N -0.085 119.798 119.914 -0.051 0.000 2.295 120 V HA -0.344 3.776 4.120 -0.001 0.000 0.246 120 V C 2.741 178.811 176.094 -0.040 0.000 1.049 120 V CA 2.401 64.671 62.300 -0.050 0.000 1.024 120 V CB -0.925 30.875 31.823 -0.038 0.000 0.648 120 V HN 0.806 nan 8.190 nan 0.000 0.447 121 Q N -0.150 119.627 119.800 -0.039 0.000 2.112 121 Q HA -0.231 4.108 4.340 -0.001 0.000 0.206 121 Q C 2.175 178.154 176.000 -0.034 0.000 0.987 121 Q CA 2.253 58.036 55.803 -0.034 0.000 0.858 121 Q CB -0.259 28.452 28.738 -0.045 0.000 0.905 121 Q HN 0.670 nan 8.270 nan 0.000 0.420 122 I N 0.608 121.167 120.570 -0.019 0.000 2.226 122 I HA -0.321 3.848 4.170 -0.001 0.000 0.245 122 I C 2.765 178.867 176.117 -0.024 0.000 1.100 122 I CA 1.590 62.891 61.300 0.002 0.000 1.374 122 I CB -0.531 37.522 38.000 0.090 0.000 1.057 122 I HN 0.462 nan 8.210 nan 0.000 0.413 123 Q N 1.875 121.658 119.800 -0.029 0.000 1.993 123 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 123 Q C 2.172 178.133 176.000 -0.064 0.000 0.984 123 Q CA 1.630 57.409 55.803 -0.040 0.000 0.837 123 Q CB -0.061 28.648 28.738 -0.048 0.000 0.902 123 Q HN 0.415 nan 8.270 nan 0.000 0.423 124 K N -0.202 120.162 120.400 -0.060 0.000 2.113 124 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 124 K C 2.071 178.597 176.600 -0.123 0.000 1.047 124 K CA 1.200 57.445 56.287 -0.069 0.000 0.928 124 K CB -0.377 32.100 32.500 -0.038 0.000 0.716 124 K HN 0.457 nan 8.250 nan 0.000 0.446 125 G N 1.399 110.120 108.800 -0.132 0.000 2.402 125 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 125 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 125 G C 1.521 176.223 174.900 -0.329 0.000 1.162 125 G CA 0.389 45.346 45.100 -0.238 0.000 0.777 125 G HN 0.084 nan 8.290 nan 0.000 0.539 126 L N -0.032 121.065 121.223 -0.210 0.000 1.989 126 L HA -0.059 4.280 4.340 -0.001 0.000 0.211 126 L C 2.960 179.704 176.870 -0.210 0.000 1.071 126 L CA 0.908 55.636 54.840 -0.187 0.000 0.749 126 L CB -0.371 41.635 42.059 -0.087 0.000 0.890 126 L HN 0.188 nan 8.230 nan 0.000 0.431 127 L N -0.915 120.207 121.223 -0.168 0.000 2.042 127 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 127 L C 2.778 179.503 176.870 -0.241 0.000 1.076 127 L CA 1.188 55.932 54.840 -0.159 0.000 0.749 127 L CB -0.887 41.108 42.059 -0.108 0.000 0.893 127 L HN 0.308 nan 8.230 nan 0.000 0.432 128 A N 0.631 123.259 122.820 -0.320 0.000 1.829 128 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 128 A C 2.225 179.492 177.584 -0.529 0.000 1.207 128 A CA 1.770 53.545 52.037 -0.437 0.000 0.622 128 A CB -1.037 17.561 19.000 -0.671 0.000 0.846 128 A HN 0.322 nan 8.150 nan 0.000 0.447 129 L N -0.669 120.141 121.223 -0.688 0.000 2.051 129 L HA -0.203 4.137 4.340 -0.001 0.000 0.214 129 L C 2.249 178.901 176.870 -0.363 0.000 1.076 129 L CA 1.226 55.728 54.840 -0.563 0.000 0.758 129 L CB -0.686 41.057 42.059 -0.526 0.000 0.890 129 L HN 0.547 nan 8.230 nan 0.000 0.433 130 G N -1.616 107.006 108.800 -0.296 0.000 3.496 130 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.273 130 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.273 130 G C 0.661 175.431 174.900 -0.216 0.000 1.279 130 G CA -0.059 44.915 45.100 -0.210 0.000 1.041 130 G HN 0.222 nan 8.290 nan 0.000 0.539 131 D N 0.622 120.823 120.400 -0.332 0.000 2.104 131 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 131 D C 1.157 177.275 176.300 -0.304 0.000 0.994 131 D CA 1.021 54.790 54.000 -0.385 0.000 0.830 131 D CB -0.005 40.432 40.800 -0.606 0.000 0.959 131 D HN 0.351 nan 8.370 nan 0.000 0.452 132 Y N -0.205 120.054 120.300 -0.069 0.000 2.488 132 Y HA 0.199 4.749 4.550 -0.002 0.000 0.319 132 Y C 1.454 177.324 175.900 -0.051 0.000 1.212 132 Y CA 0.243 58.313 58.100 -0.050 0.000 1.273 132 Y CB -0.635 37.799 38.460 -0.043 0.000 1.074 132 Y HN 0.121 nan 8.280 nan 0.000 0.503 133 M N -0.977 118.637 119.600 0.024 0.000 2.367 133 M HA 0.089 4.568 4.480 -0.001 0.000 0.256 133 M C 0.075 176.361 176.300 -0.023 0.000 1.091 133 M CA 0.137 55.429 55.300 -0.013 0.000 1.049 133 M CB 0.261 32.821 32.600 -0.068 0.000 1.406 133 M HN 0.059 nan 8.290 nan 0.000 0.498 134 N N 1.477 120.174 118.700 -0.004 0.000 2.705 134 N HA -0.127 4.612 4.740 -0.001 0.000 0.255 134 N C -0.816 174.707 175.510 0.022 0.000 1.008 134 N CA 0.385 53.448 53.050 0.021 0.000 0.742 134 N CB -1.376 37.134 38.487 0.038 0.000 0.906 134 N HN 0.288 nan 8.380 nan 0.000 0.541 135 V N -0.331 119.573 119.914 -0.016 0.000 2.815 135 V HA 0.476 4.595 4.120 -0.001 0.000 0.314 135 V C -0.490 175.683 176.094 0.131 0.000 1.064 135 V CA -0.633 61.634 62.300 -0.056 0.000 0.952 135 V CB 2.175 33.850 31.823 -0.247 0.000 1.020 135 V HN 0.234 nan 8.190 nan 0.000 0.439 136 Q N 4.118 124.168 119.800 0.416 0.000 2.331 136 Q HA 0.594 4.933 4.340 -0.001 0.000 0.267 136 Q C -1.532 174.597 176.000 0.214 0.000 1.006 136 Q CA -0.509 55.453 55.803 0.266 0.000 0.818 136 Q CB 1.944 30.829 28.738 0.246 0.000 1.276 136 Q HN 0.805 nan 8.270 nan 0.000 0.450 137 C N 1.590 120.968 119.300 0.130 0.000 2.498 137 C HA 0.624 5.083 4.460 -0.001 0.000 0.316 137 C C -0.562 174.510 174.990 0.136 0.000 1.209 137 C CA -0.814 58.273 59.018 0.114 0.000 1.518 137 C CB 0.647 28.419 27.740 0.053 0.000 2.147 137 C HN 0.904 nan 8.230 nan 0.000 0.483 138 H N 0.716 119.801 119.070 0.025 0.000 2.768 138 H HA 0.705 5.261 4.556 -0.001 0.000 0.371 138 H C -0.610 174.723 175.328 0.009 0.000 1.151 138 H CA -0.096 55.959 56.048 0.011 0.000 1.165 138 H CB 1.510 31.279 29.762 0.012 0.000 1.722 138 H HN 0.862 nan 8.280 nan 0.000 0.543 139 A N 3.483 125.834 122.820 -0.782 0.000 2.341 139 A HA 0.368 4.687 4.320 -0.001 0.000 0.326 139 A C -0.501 176.666 177.584 -0.695 0.000 1.402 139 A CA -0.557 51.144 52.037 -0.560 0.000 0.957 139 A CB -0.604 18.232 19.000 -0.275 0.000 1.151 139 A HN 0.764 nan 8.150 nan 0.000 0.533 140 C N 4.672 123.741 119.300 -0.384 0.000 2.252 140 C HA 0.514 4.973 4.460 -0.001 0.000 0.342 140 C C 0.496 175.442 174.990 -0.073 0.000 1.110 140 C CA -0.179 58.753 59.018 -0.142 0.000 1.581 140 C CB -2.509 25.224 27.740 -0.012 0.000 2.087 140 C HN 0.685 nan 8.230 nan 0.000 0.500 141 I N 0.869 121.407 120.570 -0.054 0.000 3.042 141 I HA 0.887 5.057 4.170 -0.001 0.000 0.310 141 I C 0.444 176.567 176.117 0.010 0.000 1.117 141 I CA -0.652 60.637 61.300 -0.017 0.000 1.003 141 I CB 1.461 39.444 38.000 -0.028 0.000 1.228 141 I HN 0.462 nan 8.210 nan 0.000 0.443 142 G N 0.555 109.369 108.800 0.022 0.000 2.599 142 G HA2 0.472 4.432 3.960 -0.001 0.000 0.264 142 G HA3 0.472 4.432 3.960 -0.001 0.000 0.264 142 G C 0.779 175.692 174.900 0.022 0.000 1.200 142 G CA -0.181 44.936 45.100 0.027 0.000 0.896 142 G HN 1.800 nan 8.290 nan 0.000 0.536 143 G N -1.251 107.562 108.800 0.021 0.000 2.225 143 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.254 143 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.254 143 G C 0.720 175.630 174.900 0.017 0.000 0.988 143 G CA 1.397 46.507 45.100 0.017 0.000 0.625 143 G HN 1.692 nan 8.290 nan 0.000 0.527 144 T N -1.377 113.189 114.554 0.020 0.000 2.897 144 T HA 0.563 4.913 4.350 -0.001 0.000 0.278 144 T C 0.235 174.949 174.700 0.024 0.000 0.981 144 T CA -0.111 62.004 62.100 0.024 0.000 0.973 144 T CB 1.596 70.485 68.868 0.034 0.000 1.092 144 T HN 0.354 nan 8.240 nan 0.000 0.543 145 N N 0.925 119.640 118.700 0.025 0.000 2.406 145 N HA 0.006 4.745 4.740 -0.001 0.000 0.265 145 N C 1.238 176.761 175.510 0.021 0.000 1.203 145 N CA -0.100 52.961 53.050 0.018 0.000 0.945 145 N CB 0.692 39.186 38.487 0.012 0.000 1.165 145 N HN 0.479 nan 8.380 nan 0.000 0.485 146 V N 4.275 124.198 119.914 0.015 0.000 2.453 146 V HA -0.217 3.903 4.120 -0.001 0.000 0.252 146 V C 2.445 178.541 176.094 0.004 0.000 1.068 146 V CA 2.134 64.442 62.300 0.013 0.000 1.070 146 V CB -1.048 30.777 31.823 0.003 0.000 0.664 146 V HN 0.787 nan 8.190 nan 0.000 0.461 147 G N 1.368 110.167 108.800 -0.001 0.000 2.587 147 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 147 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 147 G C 1.377 176.267 174.900 -0.017 0.000 1.240 147 G CA 1.112 46.206 45.100 -0.009 0.000 0.794 147 G HN 0.731 nan 8.290 nan 0.000 0.580 148 E N -0.152 120.039 120.200 -0.016 0.000 2.347 148 E HA -0.055 4.295 4.350 -0.001 0.000 0.196 148 E C 1.698 178.263 176.600 -0.057 0.000 1.008 148 E CA 0.881 57.259 56.400 -0.037 0.000 0.852 148 E CB -0.214 29.466 29.700 -0.032 0.000 0.783 148 E HN 0.386 nan 8.360 nan 0.000 0.505 149 D N 1.234 121.628 120.400 -0.010 0.000 2.144 149 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 149 D C 1.902 178.176 176.300 -0.042 0.000 0.984 149 D CA 0.982 54.997 54.000 0.024 0.000 0.834 149 D CB 0.177 41.035 40.800 0.096 0.000 0.955 149 D HN 0.206 nan 8.370 nan 0.000 0.465 150 I N 0.871 121.422 120.570 -0.032 0.000 2.202 150 I HA -0.188 3.982 4.170 -0.001 0.000 0.242 150 I C 2.662 178.748 176.117 -0.053 0.000 1.091 150 I CA 0.726 62.004 61.300 -0.038 0.000 1.368 150 I CB -1.106 36.876 38.000 -0.030 0.000 1.058 150 I HN 0.055 nan 8.210 nan 0.000 0.410 151 R N 1.403 121.868 120.500 -0.058 0.000 2.080 151 R HA -0.248 4.092 4.340 -0.001 0.000 0.236 151 R C 2.345 178.602 176.300 -0.071 0.000 1.137 151 R CA 1.999 58.068 56.100 -0.051 0.000 0.943 151 R CB -0.134 30.134 30.300 -0.054 0.000 0.846 151 R HN 0.046 nan 8.270 nan 0.000 0.431 152 K N 0.426 120.721 120.400 -0.177 0.000 2.063 152 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 152 K C 1.914 178.419 176.600 -0.160 0.000 1.048 152 K CA 1.365 57.485 56.287 -0.278 0.000 0.928 152 K CB -0.449 31.626 32.500 -0.707 0.000 0.713 152 K HN 0.134 nan 8.250 nan 0.000 0.442 153 L N 1.170 122.301 121.223 -0.154 0.000 2.056 153 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 153 L C 1.757 178.614 176.870 -0.022 0.000 1.078 153 L CA 1.848 56.655 54.840 -0.055 0.000 0.749 153 L CB -0.641 41.401 42.059 -0.029 0.000 0.901 153 L HN 0.272 nan 8.230 nan 0.000 0.433 154 D N -1.921 118.469 120.400 -0.017 0.000 2.144 154 D HA -0.258 4.382 4.640 -0.001 0.000 0.199 154 D C 2.024 178.323 176.300 -0.001 0.000 0.984 154 D CA 1.116 55.108 54.000 -0.014 0.000 0.834 154 D CB -0.106 40.688 40.800 -0.011 0.000 0.955 154 D HN 0.366 nan 8.370 nan 0.000 0.465 155 Y N 1.056 121.302 120.300 -0.090 0.000 2.128 155 Y HA -0.056 4.495 4.550 0.001 0.000 0.284 155 Y C 0.894 176.738 175.900 -0.093 0.000 1.154 155 Y CA 1.920 59.969 58.100 -0.085 0.000 1.149 155 Y CB 0.088 38.493 38.460 -0.091 0.000 0.976 155 Y HN 0.040 nan 8.280 nan 0.000 0.505 156 G N 1.581 110.372 108.800 -0.014 0.000 3.220 156 G HA2 0.026 3.985 3.960 -0.001 0.000 0.636 156 G HA3 0.026 3.985 3.960 -0.001 0.000 0.636 156 G C -1.744 173.134 174.900 -0.036 0.000 1.226 156 G CA -0.770 44.246 45.100 -0.141 0.000 1.177 156 G HN 0.198 nan 8.290 nan 0.000 0.527 157 Q N 1.060 120.839 119.800 -0.035 0.000 2.282 157 Q HA 0.489 4.828 4.340 -0.001 0.000 0.260 157 Q C 0.853 176.830 176.000 -0.038 0.000 0.964 157 Q CA -0.710 55.104 55.803 0.018 0.000 0.880 157 Q CB 1.639 30.433 28.738 0.093 0.000 1.286 157 Q HN 0.773 nan 8.270 nan 0.000 0.445 158 H N -0.325 118.779 119.070 0.057 0.000 2.470 158 H HA 0.149 4.704 4.556 -0.002 0.000 0.289 158 H C 0.074 175.422 175.328 0.033 0.000 1.033 158 H CA 0.622 56.691 56.048 0.035 0.000 1.331 158 H CB 0.859 30.638 29.762 0.029 0.000 1.414 158 H HN 0.135 nan 8.280 nan 0.000 0.545 159 V N 0.744 120.763 119.914 0.175 0.000 2.851 159 V HA 0.272 4.392 4.120 -0.001 0.000 0.307 159 V C -1.059 175.091 176.094 0.094 0.000 1.129 159 V CA -0.917 61.450 62.300 0.112 0.000 0.932 159 V CB 2.796 34.677 31.823 0.097 0.000 1.024 159 V HN -0.187 nan 8.190 nan 0.000 0.426 160 V N 3.172 123.125 119.914 0.066 0.000 2.483 160 V HA 0.862 4.982 4.120 -0.001 0.000 0.297 160 V C 0.088 176.191 176.094 0.015 0.000 1.027 160 V CA -0.399 61.932 62.300 0.052 0.000 0.855 160 V CB 1.754 33.617 31.823 0.065 0.000 0.995 160 V HN 1.051 nan 8.190 nan 0.000 0.424 161 A N 3.623 126.434 122.820 -0.015 0.000 2.330 161 A HA 1.020 5.340 4.320 -0.001 0.000 0.313 161 A C 0.138 177.685 177.584 -0.061 0.000 1.124 161 A CA 0.141 52.165 52.037 -0.022 0.000 0.774 161 A CB 1.598 20.603 19.000 0.008 0.000 1.198 161 A HN 1.303 nan 8.150 nan 0.000 0.465 162 G N 0.068 108.838 108.800 -0.050 0.000 2.554 162 G HA2 0.637 4.596 3.960 -0.001 0.000 0.306 162 G HA3 0.637 4.596 3.960 -0.001 0.000 0.306 162 G C -0.405 174.474 174.900 -0.035 0.000 1.320 162 G CA 0.224 45.291 45.100 -0.055 0.000 0.800 162 G HN 1.287 nan 8.290 nan 0.000 0.481 163 T N -0.840 113.706 114.554 -0.013 0.000 2.913 163 T HA 0.536 4.886 4.350 -0.001 0.000 0.287 163 T C -1.609 173.124 174.700 0.055 0.000 1.008 163 T CA -1.227 60.882 62.100 0.015 0.000 1.067 163 T CB 2.050 70.947 68.868 0.048 0.000 0.996 163 T HN 0.120 nan 8.240 nan 0.000 0.513 164 P HA -0.109 nan 4.420 nan 0.000 0.216 164 P C 1.852 179.245 177.300 0.155 0.000 1.157 164 P CA 1.637 64.814 63.100 0.128 0.000 0.880 164 P CB -0.450 31.380 31.700 0.217 0.000 0.791 165 G N -0.177 108.717 108.800 0.157 0.000 2.628 165 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.217 165 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.217 165 G C 1.806 176.788 174.900 0.136 0.000 1.240 165 G CA 1.573 46.758 45.100 0.141 0.000 0.792 165 G HN 0.177 nan 8.290 nan 0.000 0.593 166 R N 0.014 120.568 120.500 0.091 0.000 2.070 166 R HA -0.017 4.323 4.340 -0.001 0.000 0.233 166 R C 2.764 179.101 176.300 0.062 0.000 1.137 166 R CA 1.604 57.741 56.100 0.062 0.000 0.945 166 R CB -1.058 29.267 30.300 0.041 0.000 0.845 166 R HN 0.220 nan 8.270 nan 0.000 0.430 167 V N 0.707 120.665 119.914 0.073 0.000 2.317 167 V HA -0.273 3.846 4.120 -0.001 0.000 0.251 167 V C 2.109 178.264 176.094 0.102 0.000 1.065 167 V CA 2.128 64.470 62.300 0.070 0.000 1.049 167 V CB -0.729 31.134 31.823 0.066 0.000 0.651 167 V HN 0.316 nan 8.190 nan 0.000 0.450 168 F N 1.360 121.294 119.950 -0.027 0.000 2.206 168 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 168 F C 2.137 177.888 175.800 -0.080 0.000 1.090 168 F CA 1.770 59.738 58.000 -0.054 0.000 1.323 168 F CB -0.534 38.459 39.000 -0.011 0.000 1.028 168 F HN 0.327 nan 8.300 nan 0.000 0.492 169 D N -0.507 119.845 120.400 -0.081 0.000 2.144 169 D HA -0.203 4.436 4.640 -0.001 0.000 0.199 169 D C 2.079 178.263 176.300 -0.194 0.000 0.984 169 D CA 1.508 55.404 54.000 -0.172 0.000 0.834 169 D CB 0.050 40.822 40.800 -0.046 0.000 0.955 169 D HN 0.115 nan 8.370 nan 0.000 0.465 170 M N -0.122 119.404 119.600 -0.123 0.000 2.319 170 M HA 0.027 4.506 4.480 -0.001 0.000 0.265 170 M C 2.201 178.396 176.300 -0.174 0.000 1.068 170 M CA 0.736 55.970 55.300 -0.109 0.000 1.118 170 M CB -0.596 31.980 32.600 -0.039 0.000 1.395 170 M HN 0.235 nan 8.290 nan 0.000 0.435 171 I N -0.561 119.859 120.570 -0.250 0.000 2.353 171 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 171 I C 2.611 178.428 176.117 -0.500 0.000 1.119 171 I CA 0.858 61.941 61.300 -0.361 0.000 1.417 171 I CB -0.287 37.460 38.000 -0.421 0.000 1.078 171 I HN 0.284 nan 8.210 nan 0.000 0.421 172 R N 0.762 120.914 120.500 -0.580 0.000 2.073 172 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 172 R C 2.195 178.320 176.300 -0.291 0.000 1.134 172 R CA 1.244 57.035 56.100 -0.516 0.000 0.952 172 R CB -0.190 29.785 30.300 -0.541 0.000 0.850 172 R HN 0.330 nan 8.270 nan 0.000 0.433 173 R N 0.264 120.626 120.500 -0.230 0.000 2.339 173 R HA 0.049 4.388 4.340 -0.001 0.000 0.199 173 R C 0.511 176.736 176.300 -0.124 0.000 1.018 173 R CA 0.265 56.278 56.100 -0.145 0.000 1.036 173 R CB -0.069 30.164 30.300 -0.111 0.000 0.899 173 R HN 0.213 nan 8.270 nan 0.000 0.473 174 R N -0.501 119.906 120.500 -0.156 0.000 3.989 174 R HA -0.177 4.163 4.340 -0.001 0.000 0.377 174 R C 1.411 177.658 176.300 -0.088 0.000 1.158 174 R CA 0.851 56.880 56.100 -0.118 0.000 1.035 174 R CB -1.990 28.262 30.300 -0.080 0.000 1.557 174 R HN 0.424 nan 8.270 nan 0.000 0.551 175 S N -0.394 115.251 115.700 -0.090 0.000 2.453 175 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 175 S C 0.727 175.294 174.600 -0.055 0.000 1.005 175 S CA 0.574 58.735 58.200 -0.064 0.000 0.949 175 S CB 0.255 63.421 63.200 -0.057 0.000 0.774 175 S HN 0.224 nan 8.310 nan 0.000 0.510 176 L N 3.348 124.531 121.223 -0.066 0.000 2.324 176 L HA 0.551 4.890 4.340 -0.001 0.000 0.274 176 L C -0.893 175.947 176.870 -0.050 0.000 1.012 176 L CA -0.749 54.062 54.840 -0.047 0.000 0.859 176 L CB 1.164 43.201 42.059 -0.037 0.000 1.224 176 L HN 0.044 nan 8.230 nan 0.000 0.429 177 R N 2.431 122.908 120.500 -0.038 0.000 2.347 177 R HA 0.279 4.619 4.340 -0.001 0.000 0.304 177 R C 1.062 177.352 176.300 -0.016 0.000 1.072 177 R CA 0.237 56.319 56.100 -0.029 0.000 0.980 177 R CB 0.320 30.602 30.300 -0.030 0.000 0.986 177 R HN 0.699 nan 8.270 nan 0.000 0.448 178 T N -0.989 113.563 114.554 -0.003 0.000 3.122 178 T HA 0.039 4.389 4.350 -0.001 0.000 0.250 178 T C 1.450 176.152 174.700 0.003 0.000 1.067 178 T CA -0.226 61.877 62.100 0.006 0.000 0.966 178 T CB 0.067 68.950 68.868 0.025 0.000 1.002 178 T HN 0.579 nan 8.240 nan 0.000 0.542 179 R N 1.083 121.583 120.500 0.001 0.000 2.105 179 R HA 0.009 4.348 4.340 -0.001 0.000 0.239 179 R C 2.363 178.661 176.300 -0.004 0.000 1.135 179 R CA 1.657 57.756 56.100 -0.002 0.000 0.967 179 R CB -0.744 29.553 30.300 -0.005 0.000 0.861 179 R HN 0.437 nan 8.270 nan 0.000 0.442 180 A N 1.406 124.223 122.820 -0.005 0.000 1.930 180 A HA 0.135 4.454 4.320 -0.001 0.000 0.215 180 A C 1.141 178.728 177.584 0.005 0.000 1.176 180 A CA 0.213 52.250 52.037 0.000 0.000 0.632 180 A CB -0.257 18.742 19.000 -0.001 0.000 0.819 180 A HN 0.309 nan 8.150 nan 0.000 0.445 181 I N 0.978 121.549 120.570 0.002 0.000 2.996 181 I HA -0.165 4.004 4.170 -0.001 0.000 0.310 181 I C 1.134 177.248 176.117 -0.005 0.000 1.225 181 I CA 0.989 62.290 61.300 0.001 0.000 1.442 181 I CB 0.423 38.420 38.000 -0.006 0.000 1.334 181 I HN 0.503 nan 8.210 nan 0.000 0.550 182 K N 6.092 126.493 120.400 0.002 0.000 2.520 182 K HA 0.426 4.746 4.320 -0.001 0.000 0.206 182 K C -0.081 176.520 176.600 0.002 0.000 1.122 182 K CA -0.351 55.936 56.287 0.001 0.000 1.045 182 K CB 0.979 33.485 32.500 0.010 0.000 0.932 182 K HN 0.559 nan 8.250 nan 0.000 0.571 183 M N 2.048 121.646 119.600 -0.002 0.000 2.284 183 M HA 0.306 4.786 4.480 -0.001 0.000 0.281 183 M C -2.334 173.952 176.300 -0.022 0.000 1.083 183 M CA -1.040 54.258 55.300 -0.003 0.000 0.965 183 M CB 2.326 34.932 32.600 0.011 0.000 1.717 183 M HN 0.200 nan 8.290 nan 0.000 0.479 184 L N 6.273 127.478 121.223 -0.030 0.000 2.325 184 L HA 0.773 5.112 4.340 -0.001 0.000 0.281 184 L C -1.767 175.051 176.870 -0.086 0.000 1.004 184 L CA -0.384 54.426 54.840 -0.051 0.000 0.823 184 L CB 1.813 43.853 42.059 -0.032 0.000 1.236 184 L HN 0.484 nan 8.230 nan 0.000 0.415 185 V N 6.428 126.244 119.914 -0.163 0.000 2.448 185 V HA 0.459 4.579 4.120 -0.001 0.000 0.295 185 V C -0.192 175.712 176.094 -0.317 0.000 1.025 185 V CA -0.563 61.558 62.300 -0.299 0.000 0.859 185 V CB 1.716 33.208 31.823 -0.551 0.000 0.988 185 V HN 0.589 nan 8.190 nan 0.000 0.431 186 L N 3.883 124.940 121.223 -0.277 0.000 2.295 186 L HA 0.499 4.839 4.340 -0.001 0.000 0.281 186 L C -0.479 176.248 176.870 -0.238 0.000 1.018 186 L CA -0.370 54.329 54.840 -0.235 0.000 0.841 186 L CB 1.396 43.346 42.059 -0.181 0.000 1.218 186 L HN 0.588 nan 8.230 nan 0.000 0.424 187 D N 3.693 123.949 120.400 -0.240 0.000 2.255 187 D HA 0.125 4.765 4.640 -0.001 0.000 0.249 187 D C 0.212 176.454 176.300 -0.097 0.000 1.078 187 D CA 0.277 54.206 54.000 -0.117 0.000 0.896 187 D CB 0.864 41.666 40.800 0.004 0.000 1.194 187 D HN 0.387 nan 8.370 nan 0.000 0.429 188 E N 1.613 121.789 120.200 -0.041 0.000 2.340 188 E HA -0.235 4.115 4.350 -0.001 0.000 0.240 188 E C 0.739 177.283 176.600 -0.094 0.000 1.154 188 E CA 0.725 57.082 56.400 -0.072 0.000 0.717 188 E CB -1.908 27.703 29.700 -0.149 0.000 1.250 188 E HN 0.527 nan 8.360 nan 0.000 0.386 189 A N 1.391 124.177 122.820 -0.058 0.000 1.892 189 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 189 A C 1.923 179.490 177.584 -0.029 0.000 1.188 189 A CA 2.145 54.146 52.037 -0.059 0.000 0.631 189 A CB -0.341 18.644 19.000 -0.025 0.000 0.822 189 A HN 0.509 nan 8.150 nan 0.000 0.447 190 D N -0.180 120.228 120.400 0.014 0.000 2.265 190 D HA -0.220 4.420 4.640 -0.001 0.000 0.208 190 D C 1.551 177.869 176.300 0.030 0.000 0.977 190 D CA 1.707 55.733 54.000 0.043 0.000 0.871 190 D CB -0.332 40.520 40.800 0.085 0.000 0.925 190 D HN 0.617 nan 8.370 nan 0.000 0.485 191 E N -0.291 119.898 120.200 -0.017 0.000 2.102 191 E HA -0.026 4.324 4.350 -0.001 0.000 0.190 191 E C 2.068 178.639 176.600 -0.047 0.000 0.971 191 E CA 0.475 56.862 56.400 -0.021 0.000 0.821 191 E CB -0.134 29.509 29.700 -0.095 0.000 0.777 191 E HN 0.015 nan 8.360 nan 0.000 0.460 192 M N 0.261 119.756 119.600 -0.175 0.000 2.630 192 M HA 0.064 4.544 4.480 -0.001 0.000 0.254 192 M C 1.191 177.456 176.300 -0.059 0.000 1.092 192 M CA 0.935 56.086 55.300 -0.249 0.000 1.087 192 M CB -0.175 32.248 32.600 -0.294 0.000 1.453 192 M HN 0.231 nan 8.290 nan 0.000 0.509 193 L N -1.302 119.918 121.223 -0.005 0.000 2.781 193 L HA 0.153 4.492 4.340 -0.001 0.000 0.245 193 L C 0.661 177.569 176.870 0.064 0.000 1.118 193 L CA -0.289 54.566 54.840 0.025 0.000 0.918 193 L CB 0.066 42.153 42.059 0.047 0.000 1.246 193 L HN 0.179 nan 8.230 nan 0.000 0.526 194 N N 1.680 120.431 118.700 0.085 0.000 2.518 194 N HA 0.016 4.755 4.740 -0.001 0.000 0.266 194 N C -0.282 175.279 175.510 0.085 0.000 1.196 194 N CA 0.048 53.148 53.050 0.084 0.000 0.947 194 N CB 0.554 39.095 38.487 0.090 0.000 1.098 194 N HN -0.056 nan 8.380 nan 0.000 0.450 195 K N 2.110 122.540 120.400 0.049 0.000 2.405 195 K HA 0.155 4.475 4.320 -0.001 0.000 0.273 195 K C 0.725 177.334 176.600 0.015 0.000 1.116 195 K CA 0.962 57.264 56.287 0.026 0.000 1.155 195 K CB -0.166 32.340 32.500 0.011 0.000 0.858 195 K HN 0.845 nan 8.250 nan 0.000 0.477 196 G N 1.981 110.775 108.800 -0.009 0.000 2.672 196 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.197 196 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.197 196 G C 0.188 174.943 174.900 -0.241 0.000 0.995 196 G CA -0.569 44.469 45.100 -0.104 0.000 0.754 196 G HN 0.553 nan 8.290 nan 0.000 0.505 197 F N 0.074 120.010 119.950 -0.023 0.000 2.897 197 F HA 0.371 4.898 4.527 -0.001 0.000 0.377 197 F C 1.859 177.631 175.800 -0.047 0.000 0.917 197 F CA 0.549 58.529 58.000 -0.033 0.000 1.079 197 F CB 0.317 39.296 39.000 -0.036 0.000 1.068 197 F HN 0.073 nan 8.300 nan 0.000 0.581 198 K N 0.776 121.261 120.400 0.142 0.000 2.063 198 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 198 K C 1.646 178.268 176.600 0.037 0.000 1.048 198 K CA 1.913 58.233 56.287 0.055 0.000 0.928 198 K CB 0.084 32.596 32.500 0.021 0.000 0.713 198 K HN 0.054 nan 8.250 nan 0.000 0.442 199 E N 0.813 121.031 120.200 0.031 0.000 2.077 199 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 199 E C 2.099 178.704 176.600 0.007 0.000 0.989 199 E CA 1.291 57.716 56.400 0.041 0.000 0.800 199 E CB -0.139 29.567 29.700 0.011 0.000 0.746 199 E HN 0.515 nan 8.360 nan 0.000 0.452 200 Q N -0.019 119.773 119.800 -0.015 0.000 2.084 200 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 200 Q C 2.187 178.143 176.000 -0.072 0.000 0.978 200 Q CA 0.812 56.566 55.803 -0.082 0.000 0.844 200 Q CB -0.041 28.726 28.738 0.049 0.000 0.898 200 Q HN 0.224 nan 8.270 nan 0.000 0.426 201 I N -0.020 120.561 120.570 0.017 0.000 2.226 201 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 201 I C 2.228 178.379 176.117 0.056 0.000 1.100 201 I CA 1.341 62.639 61.300 -0.003 0.000 1.374 201 I CB -1.296 36.663 38.000 -0.069 0.000 1.057 201 I HN 0.230 nan 8.210 nan 0.000 0.413 202 Y N 2.683 122.920 120.300 -0.104 0.000 2.070 202 Y HA -0.300 4.250 4.550 -0.001 0.000 0.280 202 Y C 2.312 178.204 175.900 -0.013 0.000 1.148 202 Y CA 1.731 59.790 58.100 -0.068 0.000 1.125 202 Y CB -0.775 37.636 38.460 -0.082 0.000 0.975 202 Y HN 0.255 nan 8.280 nan 0.000 0.492 203 D N -0.468 119.813 120.400 -0.199 0.000 2.170 203 D HA -0.213 4.427 4.640 -0.001 0.000 0.193 203 D C 2.367 178.615 176.300 -0.086 0.000 1.004 203 D CA 2.087 55.830 54.000 -0.428 0.000 0.860 203 D CB -0.640 39.443 40.800 -1.196 0.000 0.931 203 D HN 0.347 nan 8.370 nan 0.000 0.448 204 V N -0.094 119.807 119.914 -0.022 0.000 2.346 204 V HA -0.221 3.899 4.120 -0.001 0.000 0.244 204 V C 2.142 178.358 176.094 0.203 0.000 1.037 204 V CA 1.151 63.572 62.300 0.202 0.000 1.029 204 V CB -0.882 31.016 31.823 0.125 0.000 0.663 204 V HN 0.151 nan 8.190 nan 0.000 0.454 205 Y N 1.466 121.776 120.300 0.016 0.000 2.283 205 Y HA -0.273 4.278 4.550 0.000 0.000 0.285 205 Y C 2.656 178.554 175.900 -0.004 0.000 1.176 205 Y CA 1.612 59.721 58.100 0.014 0.000 1.229 205 Y CB -0.051 38.429 38.460 0.034 0.000 0.975 205 Y HN 0.067 nan 8.280 nan 0.000 0.537 206 R N -1.025 119.523 120.500 0.080 0.000 2.189 206 R HA -0.155 4.185 4.340 -0.001 0.000 0.223 206 R C 0.992 177.157 176.300 -0.226 0.000 1.092 206 R CA 1.303 57.326 56.100 -0.128 0.000 0.989 206 R CB -0.666 29.421 30.300 -0.356 0.000 0.876 206 R HN 0.496 nan 8.270 nan 0.000 0.457 207 Y N 0.025 120.304 120.300 -0.035 0.000 2.458 207 Y HA 0.236 4.786 4.550 -0.001 0.000 0.256 207 Y C 0.829 176.686 175.900 -0.071 0.000 1.159 207 Y CA -0.264 57.818 58.100 -0.030 0.000 1.261 207 Y CB 0.407 38.878 38.460 0.019 0.000 1.119 207 Y HN -0.191 nan 8.280 nan 0.000 0.524 208 L N 3.364 124.570 121.223 -0.028 0.000 2.395 208 L HA 0.239 4.578 4.340 -0.001 0.000 0.269 208 L C -2.002 174.799 176.870 -0.115 0.000 1.133 208 L CA -2.066 52.710 54.840 -0.107 0.000 0.812 208 L CB 0.429 42.333 42.059 -0.259 0.000 1.125 208 L HN -0.083 nan 8.230 nan 0.000 0.452 209 P HA 0.161 nan 4.420 nan 0.000 0.268 209 P C -2.572 174.687 177.300 -0.069 0.000 1.205 209 P CA -1.284 61.784 63.100 -0.053 0.000 0.771 209 P CB -0.127 31.555 31.700 -0.030 0.000 0.858 210 P HA 0.052 nan 4.420 nan 0.000 0.264 210 P C 0.401 177.692 177.300 -0.015 0.000 1.183 210 P CA 1.074 64.158 63.100 -0.028 0.000 0.763 210 P CB -0.057 31.640 31.700 -0.006 0.000 0.807 211 A N 1.476 124.296 122.820 -0.000 0.000 3.157 211 A HA -0.141 4.178 4.320 -0.001 0.000 0.237 211 A C 0.625 178.212 177.584 0.005 0.000 1.330 211 A CA 0.689 52.734 52.037 0.014 0.000 0.992 211 A CB -2.806 16.202 19.000 0.013 0.000 1.131 211 A HN 0.468 nan 8.150 nan 0.000 0.781 212 T N 1.441 115.981 114.554 -0.023 0.000 2.799 212 T HA 0.345 4.694 4.350 -0.001 0.000 0.296 212 T C 0.311 175.018 174.700 0.012 0.000 0.947 212 T CA 0.732 62.814 62.100 -0.031 0.000 1.141 212 T CB 0.788 69.595 68.868 -0.100 0.000 0.891 212 T HN 0.675 nan 8.240 nan 0.000 0.533 213 Q N 3.331 123.143 119.800 0.020 0.000 2.286 213 Q HA 0.165 4.505 4.340 -0.001 0.000 0.290 213 Q C -0.965 175.064 176.000 0.050 0.000 1.049 213 Q CA -0.027 55.799 55.803 0.039 0.000 0.923 213 Q CB 0.414 29.170 28.738 0.029 0.000 1.183 213 Q HN 0.412 nan 8.270 nan 0.000 0.383 214 V N 5.288 125.254 119.914 0.087 0.000 2.459 214 V HA 0.439 4.558 4.120 -0.001 0.000 0.295 214 V C -0.604 175.533 176.094 0.073 0.000 1.029 214 V CA -0.623 61.743 62.300 0.111 0.000 0.874 214 V CB 1.865 33.837 31.823 0.248 0.000 0.985 214 V HN 0.648 nan 8.190 nan 0.000 0.438 215 V N 6.521 126.447 119.914 0.020 0.000 2.525 215 V HA 0.523 4.642 4.120 -0.001 0.000 0.299 215 V C -0.523 175.545 176.094 -0.044 0.000 1.034 215 V CA -0.538 61.758 62.300 -0.008 0.000 0.863 215 V CB 1.763 33.564 31.823 -0.037 0.000 0.999 215 V HN 0.629 nan 8.190 nan 0.000 0.423 216 L N 5.812 127.033 121.223 -0.003 0.000 2.313 216 L HA 0.695 5.034 4.340 -0.001 0.000 0.283 216 L C -0.998 175.869 176.870 -0.005 0.000 1.013 216 L CA -0.480 54.352 54.840 -0.014 0.000 0.816 216 L CB 1.886 43.970 42.059 0.041 0.000 1.236 216 L HN 0.466 nan 8.230 nan 0.000 0.419 217 I N 2.241 122.803 120.570 -0.013 0.000 2.545 217 I HA 0.619 4.789 4.170 -0.001 0.000 0.292 217 I C -0.258 175.898 176.117 0.065 0.000 1.040 217 I CA 0.091 61.425 61.300 0.057 0.000 1.068 217 I CB 2.221 40.313 38.000 0.154 0.000 1.251 217 I HN 0.560 nan 8.210 nan 0.000 0.424 218 S N 2.977 118.728 115.700 0.084 0.000 2.565 218 S HA 0.682 5.152 4.470 -0.001 0.000 0.274 218 S C 0.256 174.922 174.600 0.110 0.000 1.144 218 S CA 0.150 58.417 58.200 0.111 0.000 0.849 218 S CB 1.287 64.547 63.200 0.100 0.000 1.103 218 S HN 0.709 nan 8.310 nan 0.000 0.455 219 A N 1.761 124.669 122.820 0.147 0.000 1.970 219 A HA 0.297 4.617 4.320 -0.001 0.000 0.216 219 A C 1.022 178.607 177.584 0.001 0.000 1.170 219 A CA 1.528 53.581 52.037 0.028 0.000 0.645 219 A CB -0.628 18.321 19.000 -0.085 0.000 0.816 219 A HN 1.293 nan 8.150 nan 0.000 0.447 220 T N -2.037 112.570 114.554 0.088 0.000 2.807 220 T HA 0.678 5.027 4.350 -0.001 0.000 0.279 220 T C -0.749 174.035 174.700 0.140 0.000 0.993 220 T CA -0.492 61.681 62.100 0.123 0.000 0.970 220 T CB 1.333 70.310 68.868 0.182 0.000 0.950 220 T HN 0.080 nan 8.240 nan 0.000 0.441 221 L N 3.415 124.710 121.223 0.120 0.000 2.480 221 L HA 0.356 4.695 4.340 -0.001 0.000 0.253 221 L C -2.582 174.353 176.870 0.107 0.000 1.324 221 L CA -1.912 52.980 54.840 0.087 0.000 0.916 221 L CB 1.507 43.587 42.059 0.035 0.000 1.160 221 L HN 0.451 nan 8.230 nan 0.000 0.503 222 P HA -0.081 nan 4.420 nan 0.000 0.266 222 P C 0.792 178.195 177.300 0.172 0.000 1.193 222 P CA 0.132 63.332 63.100 0.167 0.000 0.770 222 P CB 0.545 32.329 31.700 0.139 0.000 0.836 223 H N 3.432 122.588 119.070 0.143 0.000 2.319 223 H HA -0.197 4.358 4.556 -0.001 0.000 0.297 223 H C 1.243 176.668 175.328 0.161 0.000 1.097 223 H CA 2.402 58.565 56.048 0.192 0.000 1.285 223 H CB 0.109 29.981 29.762 0.183 0.000 1.368 223 H HN 0.547 nan 8.280 nan 0.000 0.495 224 E N 0.096 120.466 120.200 0.283 0.000 2.086 224 E HA -0.194 4.156 4.350 -0.001 0.000 0.200 224 E C 2.359 179.017 176.600 0.097 0.000 1.012 224 E CA 1.298 57.811 56.400 0.188 0.000 0.812 224 E CB -0.046 29.729 29.700 0.126 0.000 0.743 224 E HN 0.381 nan 8.360 nan 0.000 0.453 225 I N 1.359 121.968 120.570 0.065 0.000 2.208 225 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 225 I C 2.478 178.552 176.117 -0.072 0.000 1.097 225 I CA 1.312 62.624 61.300 0.022 0.000 1.363 225 I CB -1.154 36.865 38.000 0.031 0.000 1.051 225 I HN 0.182 nan 8.210 nan 0.000 0.413 226 L N 0.282 121.408 121.223 -0.163 0.000 2.131 226 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 226 L C 2.489 179.123 176.870 -0.393 0.000 1.092 226 L CA 1.298 55.853 54.840 -0.475 0.000 0.759 226 L CB -0.527 41.026 42.059 -0.843 0.000 0.903 226 L HN 0.337 nan 8.230 nan 0.000 0.435 227 E N 0.381 120.547 120.200 -0.056 0.000 2.106 227 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 227 E C 2.093 178.681 176.600 -0.019 0.000 0.984 227 E CA 1.510 57.975 56.400 0.107 0.000 0.806 227 E CB -0.168 29.651 29.700 0.198 0.000 0.750 227 E HN 0.598 nan 8.360 nan 0.000 0.458 228 M N 0.569 120.129 119.600 -0.066 0.000 2.618 228 M HA 0.087 4.566 4.480 -0.001 0.000 0.240 228 M C 1.741 177.849 176.300 -0.321 0.000 1.123 228 M CA 1.110 56.340 55.300 -0.118 0.000 1.060 228 M CB -0.263 32.317 32.600 -0.033 0.000 1.535 228 M HN -0.094 nan 8.290 nan 0.000 0.507 229 T N -0.697 113.613 114.554 -0.408 0.000 2.962 229 T HA -0.138 4.211 4.350 -0.001 0.000 0.270 229 T C 1.537 175.796 174.700 -0.734 0.000 1.088 229 T CA 1.492 63.137 62.100 -0.758 0.000 1.127 229 T CB -0.959 67.630 68.868 -0.465 0.000 0.883 229 T HN 0.652 nan 8.240 nan 0.000 0.493 230 N N 2.308 120.766 118.700 -0.403 0.000 2.205 230 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 230 N C 1.533 176.873 175.510 -0.283 0.000 1.015 230 N CA 1.100 53.990 53.050 -0.267 0.000 0.862 230 N CB -0.379 38.023 38.487 -0.142 0.000 0.986 230 N HN 0.281 nan 8.380 nan 0.000 0.429 231 K N 0.740 120.927 120.400 -0.356 0.000 1.991 231 K HA -0.104 4.215 4.320 -0.001 0.000 0.212 231 K C 1.726 178.213 176.600 -0.189 0.000 1.049 231 K CA 1.504 57.648 56.287 -0.237 0.000 0.932 231 K CB -0.728 31.665 32.500 -0.179 0.000 0.717 231 K HN 0.598 nan 8.250 nan 0.000 0.441 232 F N -0.947 118.913 119.950 -0.151 0.000 2.695 232 F HA 0.418 4.944 4.527 -0.001 0.000 0.303 232 F C 0.717 176.525 175.800 0.014 0.000 1.091 232 F CA -0.654 57.242 58.000 -0.172 0.000 1.300 232 F CB -0.206 38.529 39.000 -0.441 0.000 1.071 232 F HN -0.209 nan 8.300 nan 0.000 0.578 233 M N 0.095 119.600 119.600 -0.158 0.000 2.819 233 M HA 0.576 5.055 4.480 -0.001 0.000 0.300 233 M C -0.853 175.427 176.300 -0.033 0.000 1.237 233 M CA -0.651 54.634 55.300 -0.025 0.000 0.813 233 M CB 2.404 34.935 32.600 -0.115 0.000 1.755 233 M HN -0.163 nan 8.290 nan 0.000 0.484 234 T N 0.106 114.659 114.554 -0.003 0.000 3.011 234 T HA 0.195 4.544 4.350 -0.001 0.000 0.303 234 T C -1.060 173.636 174.700 -0.006 0.000 0.997 234 T CA -0.562 61.537 62.100 -0.002 0.000 1.007 234 T CB 1.061 69.943 68.868 0.025 0.000 1.017 234 T HN 0.851 nan 8.240 nan 0.000 0.443 235 D N 3.591 123.982 120.400 -0.014 0.000 2.829 235 D HA -0.124 4.516 4.640 -0.001 0.000 0.219 235 D C -1.899 174.397 176.300 -0.007 0.000 1.239 235 D CA 0.230 54.225 54.000 -0.007 0.000 0.685 235 D CB -0.048 40.754 40.800 0.003 0.000 0.950 235 D HN 0.268 nan 8.370 nan 0.000 0.398 236 P HA 0.161 nan 4.420 nan 0.000 0.274 236 P C 0.125 177.416 177.300 -0.015 0.000 1.231 236 P CA -0.643 62.445 63.100 -0.020 0.000 0.790 236 P CB 0.774 32.445 31.700 -0.048 0.000 0.951 237 I N 2.768 123.335 120.570 -0.005 0.000 2.428 237 I HA 0.248 4.417 4.170 -0.001 0.000 0.289 237 I C 1.200 177.310 176.117 -0.010 0.000 1.019 237 I CA -0.274 61.026 61.300 0.000 0.000 1.351 237 I CB 0.369 38.375 38.000 0.011 0.000 1.412 237 I HN 0.337 nan 8.210 nan 0.000 0.513 238 R N 6.554 127.048 120.500 -0.010 0.000 2.562 238 R HA 0.718 5.057 4.340 -0.001 0.000 0.298 238 R C -0.917 175.382 176.300 -0.001 0.000 0.961 238 R CA -0.700 55.388 56.100 -0.020 0.000 0.881 238 R CB 2.296 32.575 30.300 -0.035 0.000 1.159 238 R HN 0.483 nan 8.270 nan 0.000 0.450 239 I N 4.986 125.555 120.570 -0.001 0.000 2.583 239 I HA 0.251 4.421 4.170 -0.001 0.000 0.276 239 I C -0.791 175.331 176.117 0.008 0.000 1.089 239 I CA -0.276 61.029 61.300 0.009 0.000 1.103 239 I CB 0.964 38.972 38.000 0.013 0.000 1.209 239 I HN 0.311 nan 8.210 nan 0.000 0.484 240 L N 5.403 126.634 121.223 0.013 0.000 2.331 240 L HA 0.760 5.100 4.340 -0.001 0.000 0.268 240 L C -0.492 176.391 176.870 0.021 0.000 1.015 240 L CA -1.273 53.578 54.840 0.018 0.000 0.807 240 L CB 1.991 44.067 42.059 0.029 0.000 1.293 240 L HN 0.090 nan 8.230 nan 0.000 0.451 241 V N 0.404 120.333 119.914 0.024 0.000 2.531 241 V HA 0.317 4.437 4.120 -0.001 0.000 0.301 241 V C -0.209 175.902 176.094 0.028 0.000 1.034 241 V CA -1.055 61.255 62.300 0.017 0.000 0.865 241 V CB 1.528 33.353 31.823 0.004 0.000 0.995 241 V HN 0.603 nan 8.190 nan 0.000 0.424 242 K N 2.912 123.325 120.400 0.021 0.000 2.382 242 K HA 0.134 4.454 4.320 -0.001 0.000 0.275 242 K C 1.409 178.019 176.600 0.017 0.000 1.009 242 K CA -0.235 56.064 56.287 0.020 0.000 0.970 242 K CB 0.926 33.430 32.500 0.007 0.000 0.934 242 K HN 0.774 nan 8.250 nan 0.000 0.479 243 R N 1.556 122.060 120.500 0.007 0.000 2.159 243 R HA -0.154 4.186 4.340 -0.001 0.000 0.237 243 R C 0.738 177.076 176.300 0.064 0.000 1.131 243 R CA 1.932 58.055 56.100 0.038 0.000 0.982 243 R CB -0.291 29.899 30.300 -0.183 0.000 0.868 243 R HN 0.639 nan 8.270 nan 0.000 0.453 244 D N 0.361 120.752 120.400 -0.014 0.000 2.324 244 D HA -0.067 4.573 4.640 -0.001 0.000 0.235 244 D C 0.481 176.783 176.300 0.005 0.000 1.095 244 D CA 0.329 54.330 54.000 0.001 0.000 0.871 244 D CB 0.255 41.037 40.800 -0.030 0.000 0.906 244 D HN 0.583 nan 8.370 nan 0.000 0.522 245 E N -0.911 119.289 120.200 -0.000 0.000 2.639 245 E HA 0.124 4.474 4.350 -0.001 0.000 0.225 245 E C 1.330 177.907 176.600 -0.038 0.000 0.921 245 E CA -0.217 56.172 56.400 -0.018 0.000 1.184 245 E CB 0.448 30.139 29.700 -0.015 0.000 1.160 245 E HN -0.001 nan 8.360 nan 0.000 0.547 246 L N 1.773 122.971 121.223 -0.043 0.000 2.291 246 L HA -0.001 4.339 4.340 -0.001 0.000 0.214 246 L C 1.039 177.810 176.870 -0.165 0.000 1.120 246 L CA 1.177 55.959 54.840 -0.097 0.000 0.799 246 L CB -0.187 41.813 42.059 -0.099 0.000 0.925 246 L HN 0.020 nan 8.230 nan 0.000 0.446 247 T N -1.265 113.191 114.554 -0.164 0.000 2.918 247 T HA 0.245 4.595 4.350 -0.001 0.000 0.302 247 T C 0.110 174.743 174.700 -0.112 0.000 1.045 247 T CA -0.629 61.372 62.100 -0.165 0.000 1.114 247 T CB 0.623 69.427 68.868 -0.106 0.000 0.965 247 T HN 0.068 nan 8.240 nan 0.000 0.540 248 L N 3.033 124.188 121.223 -0.112 0.000 2.283 248 L HA 0.209 4.548 4.340 -0.001 0.000 0.287 248 L C 1.745 178.570 176.870 -0.075 0.000 1.073 248 L CA -0.414 54.371 54.840 -0.092 0.000 0.822 248 L CB 0.581 42.585 42.059 -0.092 0.000 1.186 248 L HN 0.879 nan 8.230 nan 0.000 0.436 249 E N 2.894 123.055 120.200 -0.065 0.000 2.147 249 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 249 E C 1.849 178.419 176.600 -0.051 0.000 1.005 249 E CA 1.501 57.870 56.400 -0.052 0.000 0.810 249 E CB 0.045 29.717 29.700 -0.047 0.000 0.736 249 E HN 0.977 nan 8.360 nan 0.000 0.460 250 G N 0.619 109.386 108.800 -0.055 0.000 2.534 250 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.217 250 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.217 250 G C 0.759 175.632 174.900 -0.044 0.000 1.128 250 G CA 0.027 45.100 45.100 -0.045 0.000 0.784 250 G HN 0.081 nan 8.290 nan 0.000 0.542 251 I N 1.758 122.292 120.570 -0.061 0.000 2.307 251 I HA 0.227 4.397 4.170 -0.001 0.000 0.289 251 I C -0.429 175.618 176.117 -0.116 0.000 1.021 251 I CA -0.886 60.371 61.300 -0.071 0.000 1.224 251 I CB 1.396 39.352 38.000 -0.075 0.000 1.376 251 I HN -0.188 nan 8.210 nan 0.000 0.470 252 K N 6.539 126.849 120.400 -0.150 0.000 2.298 252 K HA 0.322 4.642 4.320 -0.001 0.000 0.280 252 K C -0.400 175.862 176.600 -0.563 0.000 1.032 252 K CA -0.194 55.888 56.287 -0.341 0.000 0.958 252 K CB 0.953 33.285 32.500 -0.280 0.000 0.978 252 K HN 0.557 nan 8.250 nan 0.000 0.472 253 Q N 2.299 121.705 119.800 -0.656 0.000 2.333 253 Q HA 0.519 4.859 4.340 -0.001 0.000 0.267 253 Q C -0.929 174.702 176.000 -0.616 0.000 1.012 253 Q CA -0.525 55.007 55.803 -0.453 0.000 0.824 253 Q CB 1.211 29.906 28.738 -0.071 0.000 1.290 253 Q HN 0.336 nan 8.270 nan 0.000 0.449 254 F N 1.350 121.386 119.950 0.143 0.000 2.675 254 F HA 0.687 5.213 4.527 -0.001 0.000 0.324 254 F C -0.622 175.309 175.800 0.219 0.000 1.106 254 F CA -1.246 56.813 58.000 0.098 0.000 0.970 254 F CB 1.248 40.255 39.000 0.012 0.000 1.385 254 F HN 0.475 nan 8.300 nan 0.000 0.489 255 F N -1.348 118.807 119.950 0.342 0.000 2.619 255 F HA 0.820 5.346 4.527 -0.001 0.000 0.308 255 F C -1.963 173.982 175.800 0.242 0.000 1.097 255 F CA -1.509 56.652 58.000 0.267 0.000 0.953 255 F CB 1.108 40.223 39.000 0.192 0.000 1.287 255 F HN 0.177 nan 8.300 nan 0.000 0.446 256 V N 3.376 123.570 119.914 0.467 0.000 2.284 256 V HA 0.685 4.804 4.120 -0.001 0.000 0.274 256 V C 0.272 176.565 176.094 0.331 0.000 1.023 256 V CA -0.694 61.770 62.300 0.274 0.000 0.808 256 V CB 0.700 32.633 31.823 0.182 0.000 1.035 256 V HN 1.147 nan 8.190 nan 0.000 0.445 257 A N 5.587 128.646 122.820 0.398 0.000 2.451 257 A HA 0.620 4.939 4.320 -0.001 0.000 0.266 257 A C 0.044 177.748 177.584 0.200 0.000 1.119 257 A CA -0.041 52.180 52.037 0.306 0.000 0.786 257 A CB 0.272 19.480 19.000 0.346 0.000 1.061 257 A HN 1.252 nan 8.150 nan 0.000 0.503 258 V N 0.433 120.415 119.914 0.114 0.000 3.001 258 V HA 0.566 4.686 4.120 -0.001 0.000 0.314 258 V C 0.338 176.296 176.094 -0.227 0.000 1.099 258 V CA -0.588 61.764 62.300 0.087 0.000 0.989 258 V CB 1.690 33.573 31.823 0.100 0.000 1.040 258 V HN 0.894 nan 8.190 nan 0.000 0.434 259 E N 0.668 120.419 120.200 -0.749 0.000 2.340 259 E HA 0.262 4.611 4.350 -0.001 0.000 0.194 259 E C 0.200 176.330 176.600 -0.783 0.000 0.996 259 E CA 0.252 56.199 56.400 -0.755 0.000 0.869 259 E CB 0.459 29.668 29.700 -0.818 0.000 0.835 259 E HN 0.583 nan 8.360 nan 0.000 0.493 260 R N 0.158 119.980 120.500 -1.131 0.000 2.673 260 R HA 0.126 4.465 4.340 -0.001 0.000 0.281 260 R C 0.180 176.279 176.300 -0.334 0.000 0.991 260 R CA -0.403 55.294 56.100 -0.672 0.000 0.896 260 R CB 1.582 31.483 30.300 -0.666 0.000 1.201 260 R HN -0.120 nan 8.270 nan 0.000 0.457 261 E N 2.188 122.308 120.200 -0.133 0.000 2.130 261 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 261 E C 1.300 177.991 176.600 0.152 0.000 0.998 261 E CA 2.071 58.478 56.400 0.010 0.000 0.806 261 E CB 0.274 29.990 29.700 0.026 0.000 0.738 261 E HN 0.588 nan 8.360 nan 0.000 0.459 262 E N -0.687 119.628 120.200 0.191 0.000 2.265 262 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 262 E C 1.614 178.489 176.600 0.457 0.000 0.996 262 E CA 0.879 57.485 56.400 0.343 0.000 0.832 262 E CB -0.728 29.154 29.700 0.303 0.000 0.756 262 E HN 0.409 nan 8.360 nan 0.000 0.491 263 W N 2.224 123.568 121.300 0.074 0.000 2.425 263 W HA 0.052 4.712 4.660 -0.001 0.000 0.277 263 W C 2.143 178.616 176.519 -0.077 0.000 1.231 263 W CA 0.310 57.658 57.345 0.006 0.000 1.248 263 W CB -0.413 29.020 29.460 -0.046 0.000 1.117 263 W HN 0.080 nan 8.180 nan 0.000 0.568 264 K N -0.682 119.783 120.400 0.108 0.000 2.032 264 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 264 K C 2.019 178.679 176.600 0.100 0.000 1.048 264 K CA 1.779 57.929 56.287 -0.227 0.000 0.927 264 K CB -0.920 31.327 32.500 -0.422 0.000 0.712 264 K HN 0.044 nan 8.250 nan 0.000 0.441 265 F N 2.690 122.819 119.950 0.298 0.000 2.102 265 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 265 F C 1.677 177.594 175.800 0.196 0.000 1.105 265 F CA 1.679 59.893 58.000 0.357 0.000 1.239 265 F CB -0.168 39.025 39.000 0.321 0.000 0.991 265 F HN 0.032 nan 8.300 nan 0.000 0.474 266 D N -0.507 119.994 120.400 0.168 0.000 2.097 266 D HA -0.160 4.480 4.640 -0.001 0.000 0.195 266 D C 2.316 178.566 176.300 -0.084 0.000 0.989 266 D CA 2.088 56.097 54.000 0.015 0.000 0.827 266 D CB -0.921 39.903 40.800 0.040 0.000 0.966 266 D HN 0.265 nan 8.370 nan 0.000 0.456 267 T N 1.346 115.839 114.554 -0.102 0.000 2.720 267 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 267 T C 1.907 176.593 174.700 -0.023 0.000 1.037 267 T CA 0.655 62.670 62.100 -0.142 0.000 1.144 267 T CB -0.350 68.280 68.868 -0.397 0.000 0.864 267 T HN 0.037 nan 8.240 nan 0.000 0.444 268 L N 0.878 122.127 121.223 0.044 0.000 2.046 268 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 268 L C 2.444 179.243 176.870 -0.118 0.000 1.077 268 L CA 1.474 56.403 54.840 0.149 0.000 0.747 268 L CB -0.960 41.252 42.059 0.256 0.000 0.896 268 L HN 0.308 nan 8.230 nan 0.000 0.432 269 C N -0.062 119.058 119.300 -0.301 0.000 2.429 269 C HA -0.139 4.320 4.460 -0.001 0.000 0.277 269 C C 2.383 177.293 174.990 -0.133 0.000 1.262 269 C CA 0.749 59.542 59.018 -0.375 0.000 1.733 269 C CB -1.101 26.500 27.740 -0.231 0.000 2.010 269 C HN 0.589 nan 8.230 nan 0.000 0.483 270 D N 0.934 121.301 120.400 -0.055 0.000 2.123 270 D HA -0.104 4.536 4.640 -0.001 0.000 0.196 270 D C 1.957 178.261 176.300 0.008 0.000 0.992 270 D CA 1.159 55.156 54.000 -0.004 0.000 0.833 270 D CB -0.431 40.358 40.800 -0.018 0.000 0.954 270 D HN 0.473 nan 8.370 nan 0.000 0.455 271 L N -0.013 121.213 121.223 0.006 0.000 2.376 271 L HA -0.139 4.201 4.340 -0.001 0.000 0.219 271 L C 2.317 179.165 176.870 -0.037 0.000 1.133 271 L CA 0.244 55.089 54.840 0.008 0.000 0.816 271 L CB -0.368 41.727 42.059 0.060 0.000 0.933 271 L HN 0.021 nan 8.230 nan 0.000 0.449 272 Y N 1.442 121.622 120.300 -0.200 0.000 2.139 272 Y HA -0.384 4.166 4.550 -0.001 0.000 0.282 272 Y C 2.259 178.085 175.900 -0.124 0.000 1.179 272 Y CA 2.081 60.018 58.100 -0.272 0.000 1.161 272 Y CB -0.048 38.038 38.460 -0.624 0.000 0.970 272 Y HN 0.268 nan 8.280 nan 0.000 0.511 273 D N -1.110 119.348 120.400 0.097 0.000 2.144 273 D HA -0.170 4.470 4.640 -0.001 0.000 0.199 273 D C 2.360 178.637 176.300 -0.037 0.000 0.984 273 D CA 2.052 56.096 54.000 0.073 0.000 0.834 273 D CB -0.698 40.164 40.800 0.103 0.000 0.955 273 D HN 0.570 nan 8.370 nan 0.000 0.465 274 T N -1.114 113.410 114.554 -0.050 0.000 2.857 274 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 274 T C 2.062 176.704 174.700 -0.097 0.000 1.048 274 T CA 0.476 62.543 62.100 -0.054 0.000 1.139 274 T CB -0.358 68.491 68.868 -0.032 0.000 0.874 274 T HN -0.056 nan 8.240 nan 0.000 0.455 275 L N 1.698 122.820 121.223 -0.169 0.000 2.046 275 L HA 0.040 4.380 4.340 -0.001 0.000 0.208 275 L C 3.077 179.814 176.870 -0.223 0.000 1.077 275 L CA 1.977 56.691 54.840 -0.210 0.000 0.747 275 L CB -1.431 40.442 42.059 -0.309 0.000 0.896 275 L HN 0.415 nan 8.230 nan 0.000 0.432 276 T N -0.891 113.488 114.554 -0.292 0.000 3.051 276 T HA -0.093 4.256 4.350 -0.001 0.000 0.269 276 T C 1.923 176.562 174.700 -0.102 0.000 1.127 276 T CA 0.476 62.454 62.100 -0.203 0.000 1.107 276 T CB -0.222 68.532 68.868 -0.190 0.000 0.898 276 T HN 0.159 nan 8.240 nan 0.000 0.517 277 I N 1.904 122.423 120.570 -0.084 0.000 2.208 277 I HA -0.128 4.041 4.170 -0.001 0.000 0.245 277 I C 2.339 178.427 176.117 -0.048 0.000 1.097 277 I CA 2.019 63.289 61.300 -0.049 0.000 1.363 277 I CB -1.345 36.633 38.000 -0.036 0.000 1.051 277 I HN 0.557 nan 8.210 nan 0.000 0.413 278 T N -2.807 111.712 114.554 -0.058 0.000 3.409 278 T HA 0.288 4.637 4.350 -0.001 0.000 0.188 278 T C 0.449 175.101 174.700 -0.080 0.000 0.929 278 T CA -0.291 61.775 62.100 -0.057 0.000 1.184 278 T CB 1.190 70.032 68.868 -0.042 0.000 1.570 278 T HN 0.153 nan 8.240 nan 0.000 0.367 279 Q N -0.501 119.253 119.800 -0.076 0.000 2.522 279 Q HA 0.698 5.038 4.340 -0.001 0.000 0.285 279 Q C -2.169 173.818 176.000 -0.021 0.000 0.982 279 Q CA -0.554 55.202 55.803 -0.078 0.000 0.805 279 Q CB 2.386 31.012 28.738 -0.187 0.000 1.457 279 Q HN 1.000 nan 8.270 nan 0.000 0.394 280 A N 0.773 123.620 122.820 0.045 0.000 2.609 280 A HA 0.852 5.172 4.320 -0.001 0.000 0.291 280 A C -1.744 175.786 177.584 -0.090 0.000 1.096 280 A CA -0.482 51.541 52.037 -0.024 0.000 0.684 280 A CB 1.838 20.772 19.000 -0.110 0.000 1.282 280 A HN 0.394 nan 8.150 nan 0.000 0.412 281 V N 1.515 121.292 119.914 -0.229 0.000 2.612 281 V HA 0.393 4.513 4.120 -0.001 0.000 0.301 281 V C -0.836 174.928 176.094 -0.551 0.000 1.059 281 V CA -0.085 61.899 62.300 -0.526 0.000 0.886 281 V CB 1.470 32.887 31.823 -0.676 0.000 1.007 281 V HN 0.713 nan 8.190 nan 0.000 0.426 282 I N 4.885 125.134 120.570 -0.535 0.000 2.336 282 I HA 0.481 4.650 4.170 -0.001 0.000 0.292 282 I C -0.801 175.065 176.117 -0.419 0.000 0.991 282 I CA -0.242 60.847 61.300 -0.353 0.000 1.227 282 I CB 1.234 39.120 38.000 -0.190 0.000 1.366 282 I HN 0.374 nan 8.210 nan 0.000 0.466 283 F N 4.613 124.561 119.950 -0.002 0.000 2.422 283 F HA 0.512 5.038 4.527 -0.001 0.000 0.333 283 F C 0.194 176.059 175.800 0.109 0.000 1.095 283 F CA -0.472 57.555 58.000 0.045 0.000 1.038 283 F CB 1.464 40.502 39.000 0.064 0.000 1.156 283 F HN 0.372 nan 8.300 nan 0.000 0.483 284 C N 1.918 121.410 119.300 0.321 0.000 2.898 284 C HA 0.299 4.758 4.460 -0.001 0.000 0.304 284 C C 0.948 176.062 174.990 0.208 0.000 1.237 284 C CA -0.984 58.183 59.018 0.248 0.000 1.529 284 C CB 2.027 29.862 27.740 0.158 0.000 2.021 284 C HN 0.819 nan 8.230 nan 0.000 0.474 285 N N 0.478 119.282 118.700 0.174 0.000 2.398 285 N HA 0.062 4.801 4.740 -0.001 0.000 0.188 285 N C 0.229 175.792 175.510 0.090 0.000 1.122 285 N CA 0.420 53.545 53.050 0.125 0.000 0.866 285 N CB 0.216 38.769 38.487 0.110 0.000 0.970 285 N HN 0.910 nan 8.380 nan 0.000 0.462 286 T N -3.748 110.853 114.554 0.077 0.000 2.933 286 T HA 0.358 4.707 4.350 -0.001 0.000 0.305 286 T C 0.536 175.225 174.700 -0.018 0.000 1.092 286 T CA -0.877 61.244 62.100 0.034 0.000 1.008 286 T CB 2.136 71.017 68.868 0.022 0.000 1.102 286 T HN -0.201 nan 8.240 nan 0.000 0.469 287 K N 0.607 120.963 120.400 -0.074 0.000 2.211 287 K HA -0.089 4.231 4.320 -0.001 0.000 0.204 287 K C 2.349 178.774 176.600 -0.293 0.000 1.047 287 K CA 0.988 57.091 56.287 -0.308 0.000 0.935 287 K CB -0.040 32.314 32.500 -0.243 0.000 0.728 287 K HN 0.565 nan 8.250 nan 0.000 0.452 288 R N 1.737 122.176 120.500 -0.102 0.000 2.070 288 R HA -0.148 4.191 4.340 -0.001 0.000 0.233 288 R C 2.172 178.501 176.300 0.048 0.000 1.137 288 R CA 1.730 57.813 56.100 -0.028 0.000 0.945 288 R CB -0.031 30.264 30.300 -0.010 0.000 0.845 288 R HN -0.007 nan 8.270 nan 0.000 0.430 289 K N -0.042 120.399 120.400 0.069 0.000 2.211 289 K HA -0.068 4.251 4.320 -0.001 0.000 0.203 289 K C 1.827 178.541 176.600 0.189 0.000 1.050 289 K CA 0.998 57.408 56.287 0.206 0.000 0.945 289 K CB 0.177 32.779 32.500 0.170 0.000 0.732 289 K HN 0.071 nan 8.250 nan 0.000 0.451 290 V N 1.704 121.637 119.914 0.032 0.000 2.307 290 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 290 V C 1.728 177.808 176.094 -0.024 0.000 1.045 290 V CA 1.973 64.255 62.300 -0.031 0.000 1.024 290 V CB -0.348 31.417 31.823 -0.096 0.000 0.651 290 V HN 0.392 nan 8.190 nan 0.000 0.449 291 D N -1.171 119.217 120.400 -0.020 0.000 2.084 291 D HA -0.227 4.413 4.640 -0.001 0.000 0.194 291 D C 1.731 178.060 176.300 0.048 0.000 0.990 291 D CA 1.689 55.708 54.000 0.031 0.000 0.826 291 D CB -0.295 40.537 40.800 0.053 0.000 0.971 291 D HN 0.622 nan 8.370 nan 0.000 0.453 292 W N 2.010 123.279 121.300 -0.053 0.000 2.311 292 W HA -0.258 4.401 4.660 -0.001 0.000 0.326 292 W C 2.233 178.719 176.519 -0.055 0.000 1.239 292 W CA 1.401 58.716 57.345 -0.050 0.000 1.258 292 W CB -0.889 28.541 29.460 -0.051 0.000 1.165 292 W HN -0.008 nan 8.180 nan 0.000 0.466 293 L N 0.961 121.920 121.223 -0.440 0.000 2.042 293 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 293 L C 2.363 179.004 176.870 -0.381 0.000 1.076 293 L CA 2.955 57.372 54.840 -0.706 0.000 0.749 293 L CB -1.371 40.440 42.059 -0.413 0.000 0.893 293 L HN 0.069 nan 8.230 nan 0.000 0.432 294 T N -0.797 113.629 114.554 -0.212 0.000 2.652 294 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 294 T C 1.655 176.286 174.700 -0.115 0.000 1.039 294 T CA 1.563 63.595 62.100 -0.114 0.000 1.153 294 T CB -0.261 68.572 68.868 -0.060 0.000 0.863 294 T HN 0.407 nan 8.240 nan 0.000 0.428 295 E N 1.642 121.748 120.200 -0.156 0.000 2.013 295 E HA -0.163 4.187 4.350 -0.001 0.000 0.202 295 E C 2.170 178.660 176.600 -0.183 0.000 1.018 295 E CA 1.736 58.053 56.400 -0.139 0.000 0.834 295 E CB -0.353 29.270 29.700 -0.127 0.000 0.770 295 E HN 0.414 nan 8.360 nan 0.000 0.459 296 K N -0.777 119.392 120.400 -0.385 0.000 2.059 296 K HA -0.221 4.099 4.320 -0.001 0.000 0.212 296 K C 2.201 178.764 176.600 -0.061 0.000 1.050 296 K CA 2.090 58.123 56.287 -0.423 0.000 0.927 296 K CB -0.196 31.706 32.500 -0.997 0.000 0.714 296 K HN 0.202 nan 8.250 nan 0.000 0.447 297 M N 0.420 120.083 119.600 0.105 0.000 2.117 297 M HA -0.161 4.318 4.480 -0.001 0.000 0.262 297 M C 2.109 178.545 176.300 0.228 0.000 1.065 297 M CA 1.650 57.157 55.300 0.345 0.000 1.114 297 M CB -0.749 31.960 32.600 0.181 0.000 1.361 297 M HN 0.181 nan 8.290 nan 0.000 0.408 298 R N -0.090 120.457 120.500 0.079 0.000 2.081 298 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 298 R C 1.981 178.273 176.300 -0.013 0.000 1.131 298 R CA 1.220 57.338 56.100 0.031 0.000 0.960 298 R CB -0.283 30.019 30.300 0.003 0.000 0.856 298 R HN 0.507 nan 8.270 nan 0.000 0.436 299 E N 0.175 120.364 120.200 -0.019 0.000 2.267 299 E HA -0.163 4.186 4.350 -0.001 0.000 0.197 299 E C 1.010 177.579 176.600 -0.052 0.000 0.998 299 E CA 1.069 57.446 56.400 -0.039 0.000 0.830 299 E CB 0.023 29.693 29.700 -0.050 0.000 0.751 299 E HN 0.321 nan 8.360 nan 0.000 0.491 300 A N 1.219 124.020 122.820 -0.033 0.000 2.462 300 A HA 0.067 4.387 4.320 -0.001 0.000 0.261 300 A C -0.075 177.219 177.584 -0.485 0.000 1.323 300 A CA -0.388 51.564 52.037 -0.142 0.000 0.913 300 A CB -0.030 19.012 19.000 0.070 0.000 1.028 300 A HN 0.124 nan 8.150 nan 0.000 0.511 301 N N -0.508 117.991 118.700 -0.334 0.000 2.681 301 N HA -0.147 4.592 4.740 -0.001 0.000 0.259 301 N C -1.499 173.660 175.510 -0.585 0.000 1.066 301 N CA 1.058 53.881 53.050 -0.379 0.000 0.717 301 N CB -1.111 37.166 38.487 -0.350 0.000 0.885 301 N HN 0.361 nan 8.380 nan 0.000 0.547 302 F N -0.112 119.707 119.950 -0.219 0.000 2.539 302 F HA 0.222 4.749 4.527 -0.001 0.000 0.328 302 F C 0.485 176.199 175.800 -0.143 0.000 1.148 302 F CA -0.693 57.060 58.000 -0.411 0.000 0.940 302 F CB 1.373 40.012 39.000 -0.602 0.000 1.194 302 F HN -0.202 nan 8.300 nan 0.000 0.438 303 T N 4.211 118.880 114.554 0.192 0.000 2.738 303 T HA 0.540 4.890 4.350 -0.001 0.000 0.293 303 T C -0.084 174.761 174.700 0.242 0.000 0.913 303 T CA -0.312 61.903 62.100 0.190 0.000 1.103 303 T CB 0.102 69.074 68.868 0.173 0.000 0.880 303 T HN 0.490 nan 8.240 nan 0.000 0.526 304 V N 0.389 120.389 119.914 0.144 0.000 3.147 304 V HA 0.974 5.094 4.120 -0.001 0.000 0.306 304 V C -0.396 175.713 176.094 0.024 0.000 1.209 304 V CA -1.177 61.177 62.300 0.091 0.000 1.023 304 V CB 2.163 34.034 31.823 0.081 0.000 1.059 304 V HN 0.854 nan 8.190 nan 0.000 0.435 305 S N 1.118 116.797 115.700 -0.036 0.000 2.671 305 S HA 1.009 5.478 4.470 -0.001 0.000 0.299 305 S C -0.356 174.167 174.600 -0.128 0.000 1.116 305 S CA -0.030 58.136 58.200 -0.056 0.000 0.912 305 S CB 1.801 64.977 63.200 -0.039 0.000 1.130 305 S HN 2.471 nan 8.310 nan 0.000 0.501 306 S N -0.016 115.629 115.700 -0.093 0.000 2.588 306 S HA 0.817 5.287 4.470 -0.001 0.000 0.269 306 S C -0.873 173.716 174.600 -0.019 0.000 1.157 306 S CA -0.954 57.190 58.200 -0.094 0.000 0.824 306 S CB 1.158 64.336 63.200 -0.036 0.000 1.126 306 S HN 1.710 nan 8.310 nan 0.000 0.464 307 M N 0.215 119.834 119.600 0.032 0.000 2.643 307 M HA 0.778 5.258 4.480 -0.001 0.000 0.276 307 M C -1.678 174.760 176.300 0.231 0.000 1.200 307 M CA -0.591 54.762 55.300 0.088 0.000 0.863 307 M CB 2.261 34.894 32.600 0.055 0.000 1.711 307 M HN 1.078 nan 8.290 nan 0.000 0.492 308 H N -0.505 118.611 119.070 0.076 0.000 2.967 308 H HA 0.397 4.952 4.556 -0.001 0.000 0.318 308 H C 0.058 175.437 175.328 0.085 0.000 1.375 308 H CA -0.476 55.629 56.048 0.095 0.000 1.132 308 H CB 1.051 30.861 29.762 0.081 0.000 1.848 308 H HN 0.920 nan 8.280 nan 0.000 0.524 309 G N -0.216 108.682 108.800 0.163 0.000 2.479 309 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 309 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 309 G C 0.433 175.356 174.900 0.037 0.000 1.115 309 G CA 1.047 46.199 45.100 0.085 0.000 0.757 309 G HN 0.567 nan 8.290 nan 0.000 0.560 310 D N -0.305 120.135 120.400 0.067 0.000 2.340 310 D HA 0.177 4.816 4.640 -0.001 0.000 0.220 310 D C 1.095 177.328 176.300 -0.113 0.000 1.039 310 D CA 0.088 54.120 54.000 0.054 0.000 0.866 310 D CB 0.102 41.057 40.800 0.258 0.000 0.913 310 D HN 0.262 nan 8.370 nan 0.000 0.523 311 M N 1.364 120.777 119.600 -0.312 0.000 2.314 311 M HA 0.275 4.754 4.480 -0.001 0.000 0.342 311 M C -2.178 174.060 176.300 -0.103 0.000 1.171 311 M CA -1.950 53.203 55.300 -0.245 0.000 1.098 311 M CB 1.350 33.744 32.600 -0.343 0.000 1.559 311 M HN -0.240 nan 8.290 nan 0.000 0.459 312 P HA -0.068 nan 4.420 nan 0.000 0.264 312 P C -0.376 176.913 177.300 -0.018 0.000 1.193 312 P CA 0.197 63.282 63.100 -0.024 0.000 0.763 312 P CB 0.781 32.473 31.700 -0.013 0.000 0.810 313 Q N 4.353 124.149 119.800 -0.006 0.000 2.133 313 Q HA -0.235 4.104 4.340 -0.001 0.000 0.208 313 Q C 1.740 177.745 176.000 0.008 0.000 0.991 313 Q CA 2.229 58.034 55.803 0.004 0.000 0.867 313 Q CB -0.490 28.253 28.738 0.010 0.000 0.911 313 Q HN 0.419 nan 8.270 nan 0.000 0.417 314 K N -0.118 120.286 120.400 0.007 0.000 2.152 314 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 314 K C 2.044 178.652 176.600 0.013 0.000 1.048 314 K CA 1.418 57.712 56.287 0.011 0.000 0.933 314 K CB -0.123 32.383 32.500 0.009 0.000 0.721 314 K HN 0.380 nan 8.250 nan 0.000 0.447 315 E N 0.857 121.061 120.200 0.005 0.000 2.250 315 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 315 E C 1.938 178.545 176.600 0.012 0.000 0.986 315 E CA 0.217 56.620 56.400 0.006 0.000 0.849 315 E CB 0.293 29.988 29.700 -0.009 0.000 0.797 315 E HN 0.205 nan 8.360 nan 0.000 0.482 316 R N 0.780 121.285 120.500 0.009 0.000 2.073 316 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 316 R C 2.354 178.689 176.300 0.059 0.000 1.134 316 R CA 1.899 58.016 56.100 0.028 0.000 0.952 316 R CB -0.192 30.122 30.300 0.023 0.000 0.850 316 R HN 0.286 nan 8.270 nan 0.000 0.433 317 E N -0.207 120.021 120.200 0.048 0.000 2.347 317 E HA -0.095 4.255 4.350 -0.001 0.000 0.196 317 E C 1.688 178.326 176.600 0.064 0.000 1.008 317 E CA 1.049 57.483 56.400 0.057 0.000 0.852 317 E CB 0.033 29.756 29.700 0.038 0.000 0.783 317 E HN 0.064 nan 8.360 nan 0.000 0.505 318 S N 0.629 116.361 115.700 0.054 0.000 2.357 318 S HA -0.060 4.409 4.470 -0.001 0.000 0.221 318 S C 1.944 176.589 174.600 0.074 0.000 1.031 318 S CA 0.724 58.956 58.200 0.053 0.000 0.982 318 S CB -0.087 63.136 63.200 0.037 0.000 0.853 318 S HN 0.263 nan 8.310 nan 0.000 0.458 319 I N 1.935 122.550 120.570 0.075 0.000 2.286 319 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 319 I C 2.397 178.612 176.117 0.163 0.000 1.115 319 I CA 1.217 62.570 61.300 0.088 0.000 1.392 319 I CB -1.255 36.776 38.000 0.051 0.000 1.065 319 I HN 0.391 nan 8.210 nan 0.000 0.418 320 M N 0.698 120.412 119.600 0.189 0.000 2.086 320 M HA -0.187 4.293 4.480 -0.001 0.000 0.261 320 M C 2.246 178.681 176.300 0.225 0.000 1.067 320 M CA 1.644 57.104 55.300 0.267 0.000 1.116 320 M CB -0.927 31.796 32.600 0.205 0.000 1.348 320 M HN 0.210 nan 8.290 nan 0.000 0.407 321 K N -0.111 120.375 120.400 0.144 0.000 2.009 321 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 321 K C 1.944 178.612 176.600 0.114 0.000 1.049 321 K CA 1.508 57.859 56.287 0.107 0.000 0.929 321 K CB -0.207 32.336 32.500 0.072 0.000 0.714 321 K HN 0.410 nan 8.250 nan 0.000 0.440 322 E N 0.129 120.402 120.200 0.123 0.000 2.021 322 E HA -0.237 4.112 4.350 -0.001 0.000 0.200 322 E C 1.949 178.643 176.600 0.157 0.000 1.015 322 E CA 1.520 57.992 56.400 0.119 0.000 0.824 322 E CB -0.277 29.494 29.700 0.118 0.000 0.762 322 E HN 0.178 nan 8.360 nan 0.000 0.454 323 F N 1.764 121.740 119.950 0.043 0.000 2.091 323 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 323 F C 2.375 178.216 175.800 0.068 0.000 1.103 323 F CA 1.726 59.749 58.000 0.039 0.000 1.228 323 F CB -0.159 38.868 39.000 0.046 0.000 0.984 323 F HN -0.122 nan 8.300 nan 0.000 0.477 324 R N -0.186 120.371 120.500 0.094 0.000 2.080 324 R HA -0.167 4.173 4.340 -0.001 0.000 0.236 324 R C 2.474 178.734 176.300 -0.066 0.000 1.137 324 R CA 1.943 58.040 56.100 -0.005 0.000 0.943 324 R CB -0.917 29.432 30.300 0.082 0.000 0.846 324 R HN 0.434 nan 8.270 nan 0.000 0.431 325 S N -0.663 115.027 115.700 -0.017 0.000 2.537 325 S HA -0.010 4.459 4.470 -0.001 0.000 0.240 325 S C 1.455 176.025 174.600 -0.051 0.000 0.981 325 S CA 0.849 59.034 58.200 -0.024 0.000 0.948 325 S CB 0.127 63.329 63.200 0.004 0.000 0.759 325 S HN 0.619 nan 8.310 nan 0.000 0.531 326 G N 0.268 109.012 108.800 -0.093 0.000 2.176 326 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.253 326 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.253 326 G C 0.967 175.845 174.900 -0.036 0.000 0.979 326 G CA 0.360 45.399 45.100 -0.102 0.000 0.641 326 G HN 1.141 nan 8.290 nan 0.000 0.530 327 A N 0.008 122.829 122.820 0.001 0.000 1.851 327 A HA 0.381 4.700 4.320 -0.001 0.000 0.216 327 A C 1.807 179.422 177.584 0.052 0.000 1.195 327 A CA 2.396 54.450 52.037 0.029 0.000 0.622 327 A CB -0.414 18.612 19.000 0.043 0.000 0.831 327 A HN 1.747 nan 8.150 nan 0.000 0.444 328 S N -1.104 114.653 115.700 0.094 0.000 2.438 328 S HA 0.419 4.888 4.470 -0.001 0.000 0.293 328 S C 0.979 175.682 174.600 0.171 0.000 1.141 328 S CA -0.676 57.605 58.200 0.136 0.000 1.080 328 S CB 0.595 63.897 63.200 0.170 0.000 0.978 328 S HN 0.425 nan 8.310 nan 0.000 0.479 329 R N 2.911 123.475 120.500 0.106 0.000 2.075 329 R HA 0.126 4.466 4.340 -0.001 0.000 0.226 329 R C 0.089 176.467 176.300 0.128 0.000 1.114 329 R CA 0.847 56.981 56.100 0.057 0.000 0.972 329 R CB -0.044 30.251 30.300 -0.007 0.000 0.869 329 R HN 0.468 nan 8.270 nan 0.000 0.437 330 V N 1.841 121.802 119.914 0.078 0.000 2.581 330 V HA 0.326 4.446 4.120 -0.001 0.000 0.303 330 V C -0.817 175.203 176.094 -0.124 0.000 1.041 330 V CA -0.863 61.424 62.300 -0.022 0.000 0.907 330 V CB 1.893 33.639 31.823 -0.130 0.000 0.994 330 V HN 0.044 nan 8.190 nan 0.000 0.442 331 L N 5.829 126.831 121.223 -0.368 0.000 2.438 331 L HA 0.684 5.023 4.340 -0.001 0.000 0.270 331 L C -0.927 175.593 176.870 -0.583 0.000 0.972 331 L CA 0.034 54.477 54.840 -0.663 0.000 0.831 331 L CB 1.665 42.817 42.059 -1.511 0.000 1.273 331 L HN 0.557 nan 8.230 nan 0.000 0.405 332 I N 3.897 124.214 120.570 -0.421 0.000 2.377 332 I HA 0.716 4.885 4.170 -0.001 0.000 0.293 332 I C 0.145 176.078 176.117 -0.306 0.000 0.987 332 I CA -0.263 60.838 61.300 -0.332 0.000 1.185 332 I CB 1.709 39.589 38.000 -0.199 0.000 1.341 332 I HN 0.716 nan 8.210 nan 0.000 0.455 333 S N 2.878 118.415 115.700 -0.272 0.000 2.643 333 S HA 0.598 5.068 4.470 -0.001 0.000 0.270 333 S C -0.384 174.291 174.600 0.126 0.000 1.166 333 S CA -0.500 57.647 58.200 -0.088 0.000 0.815 333 S CB 1.638 64.724 63.200 -0.189 0.000 1.139 333 S HN 0.746 nan 8.310 nan 0.000 0.472 334 T N -0.238 114.459 114.554 0.238 0.000 2.888 334 T HA 0.437 4.787 4.350 -0.001 0.000 0.283 334 T C 0.265 175.200 174.700 0.392 0.000 1.013 334 T CA -0.371 61.900 62.100 0.285 0.000 0.938 334 T CB -0.124 68.867 68.868 0.205 0.000 1.298 334 T HN 0.495 nan 8.240 nan 0.000 0.580 335 D N 0.043 120.594 120.400 0.252 0.000 2.403 335 D HA -0.053 4.587 4.640 -0.001 0.000 0.227 335 D C 1.911 178.334 176.300 0.205 0.000 0.995 335 D CA 0.249 54.348 54.000 0.164 0.000 0.928 335 D CB -0.200 40.638 40.800 0.063 0.000 0.887 335 D HN 0.348 nan 8.370 nan 0.000 0.529 336 V N -0.883 119.186 119.914 0.259 0.000 2.490 336 V HA -0.194 3.925 4.120 -0.001 0.000 0.250 336 V C 1.331 177.580 176.094 0.258 0.000 1.061 336 V CA 1.340 63.776 62.300 0.226 0.000 1.064 336 V CB -0.324 31.640 31.823 0.236 0.000 0.670 336 V HN 0.277 nan 8.190 nan 0.000 0.461 337 W N -0.533 120.895 121.300 0.213 0.000 3.388 337 W HA 0.468 5.128 4.660 -0.000 0.000 0.324 337 W C 1.991 178.702 176.519 0.320 0.000 1.250 337 W CA 0.377 57.864 57.345 0.236 0.000 1.809 337 W CB -0.064 29.523 29.460 0.212 0.000 1.083 337 W HN 0.314 nan 8.180 nan 0.000 0.685 338 A N 0.331 123.370 122.820 0.366 0.000 1.930 338 A HA 0.028 4.348 4.320 -0.001 0.000 0.217 338 A C 1.196 178.819 177.584 0.066 0.000 1.175 338 A CA 0.903 52.998 52.037 0.097 0.000 0.627 338 A CB -0.144 18.799 19.000 -0.094 0.000 0.815 338 A HN 0.160 nan 8.150 nan 0.000 0.443 339 R N -2.289 118.200 120.500 -0.019 0.000 2.562 339 R HA 0.480 4.820 4.340 -0.001 0.000 0.298 339 R C 0.759 177.010 176.300 -0.082 0.000 0.961 339 R CA -0.143 55.898 56.100 -0.099 0.000 0.881 339 R CB 1.169 31.281 30.300 -0.314 0.000 1.159 339 R HN 0.478 nan 8.270 nan 0.000 0.450 340 G N 1.714 110.508 108.800 -0.010 0.000 2.244 340 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.274 340 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.274 340 G C -0.207 174.635 174.900 -0.098 0.000 1.002 340 G CA 0.378 45.464 45.100 -0.023 0.000 0.740 340 G HN 0.273 nan 8.290 nan 0.000 0.516 341 L N 0.316 121.407 121.223 -0.219 0.000 2.325 341 L HA 0.630 4.969 4.340 -0.001 0.000 0.279 341 L C 0.073 176.862 176.870 -0.135 0.000 1.054 341 L CA -0.695 53.941 54.840 -0.339 0.000 0.804 341 L CB 1.709 43.203 42.059 -0.941 0.000 1.200 341 L HN 0.131 nan 8.230 nan 0.000 0.436 342 D N 1.819 122.194 120.400 -0.042 0.000 2.303 342 D HA 0.481 5.121 4.640 -0.001 0.000 0.236 342 D C -1.209 175.158 176.300 0.112 0.000 1.068 342 D CA -0.167 53.869 54.000 0.060 0.000 0.830 342 D CB 1.393 42.224 40.800 0.051 0.000 1.109 342 D HN 0.161 nan 8.370 nan 0.000 0.496 343 V N 7.295 127.317 119.914 0.180 0.000 2.558 343 V HA 0.186 4.305 4.120 -0.001 0.000 0.261 343 V C -1.622 174.514 176.094 0.069 0.000 0.958 343 V CA -1.213 61.164 62.300 0.129 0.000 0.852 343 V CB 1.475 33.433 31.823 0.224 0.000 1.067 343 V HN 0.446 nan 8.190 nan 0.000 0.468 344 P HA -0.247 nan 4.420 nan 0.000 0.220 344 P C 1.677 178.979 177.300 0.003 0.000 1.155 344 P CA 1.475 64.591 63.100 0.026 0.000 0.880 344 P CB 0.252 31.956 31.700 0.007 0.000 0.790 345 Q N -0.874 118.901 119.800 -0.042 0.000 2.291 345 Q HA -0.035 4.304 4.340 -0.001 0.000 0.206 345 Q C 0.522 176.488 176.000 -0.057 0.000 0.976 345 Q CA 0.556 56.321 55.803 -0.063 0.000 0.875 345 Q CB -0.824 27.848 28.738 -0.109 0.000 0.927 345 Q HN 0.183 nan 8.270 nan 0.000 0.450 346 V N 2.432 122.324 119.914 -0.038 0.000 2.557 346 V HA -0.058 4.062 4.120 -0.001 0.000 0.301 346 V C 0.985 177.097 176.094 0.030 0.000 1.026 346 V CA 1.061 63.370 62.300 0.016 0.000 1.137 346 V CB 0.699 32.599 31.823 0.129 0.000 0.917 346 V HN 0.327 nan 8.190 nan 0.000 0.484 347 S N 4.253 119.961 115.700 0.015 0.000 3.082 347 S HA 0.352 4.822 4.470 -0.001 0.000 0.253 347 S C -0.518 174.093 174.600 0.017 0.000 0.961 347 S CA -0.384 57.827 58.200 0.018 0.000 1.129 347 S CB 0.431 63.636 63.200 0.009 0.000 1.083 347 S HN 0.459 nan 8.310 nan 0.000 0.605 348 L N 2.193 123.424 121.223 0.012 0.000 2.528 348 L HA 0.596 4.935 4.340 -0.001 0.000 0.267 348 L C -2.142 174.724 176.870 -0.006 0.000 0.961 348 L CA -0.459 54.384 54.840 0.006 0.000 0.866 348 L CB 1.620 43.670 42.059 -0.016 0.000 1.248 348 L HN 0.131 nan 8.230 nan 0.000 0.404 349 I N 5.667 126.245 120.570 0.014 0.000 2.441 349 I HA 0.497 4.666 4.170 -0.001 0.000 0.295 349 I C -0.033 176.080 176.117 -0.006 0.000 0.994 349 I CA -0.712 60.601 61.300 0.022 0.000 1.144 349 I CB 2.067 40.132 38.000 0.107 0.000 1.314 349 I HN 0.344 nan 8.210 nan 0.000 0.445 350 I N 5.125 125.664 120.570 -0.052 0.000 2.418 350 I HA 0.279 4.448 4.170 -0.001 0.000 0.287 350 I C 0.095 176.178 176.117 -0.058 0.000 1.008 350 I CA -0.465 60.741 61.300 -0.156 0.000 1.104 350 I CB 1.425 39.275 38.000 -0.250 0.000 1.264 350 I HN 0.498 nan 8.210 nan 0.000 0.438 351 N N 5.323 123.974 118.700 -0.082 0.000 2.918 351 N HA 0.102 4.842 4.740 -0.001 0.000 0.247 351 N C 0.784 176.301 175.510 0.011 0.000 1.117 351 N CA -0.282 52.824 53.050 0.093 0.000 1.005 351 N CB 0.670 39.253 38.487 0.161 0.000 1.297 351 N HN 0.481 nan 8.380 nan 0.000 0.513 352 Y N 1.264 121.549 120.300 -0.025 0.000 2.241 352 Y HA -0.181 4.369 4.550 -0.001 0.000 0.286 352 Y C 0.060 176.117 175.900 0.262 0.000 1.166 352 Y CA 1.337 59.530 58.100 0.156 0.000 1.203 352 Y CB 0.319 38.910 38.460 0.218 0.000 0.977 352 Y HN 0.395 nan 8.280 nan 0.000 0.529 353 D N -0.748 119.848 120.400 0.327 0.000 2.671 353 D HA 0.294 4.934 4.640 -0.001 0.000 0.232 353 D C -0.975 175.441 176.300 0.193 0.000 1.114 353 D CA -0.529 53.618 54.000 0.245 0.000 0.858 353 D CB 1.907 42.857 40.800 0.250 0.000 1.544 353 D HN -0.074 nan 8.370 nan 0.000 0.471 354 L N 2.620 123.932 121.223 0.149 0.000 2.367 354 L HA 0.237 4.576 4.340 -0.001 0.000 0.275 354 L C -1.816 175.124 176.870 0.116 0.000 1.129 354 L CA -1.389 53.531 54.840 0.133 0.000 0.839 354 L CB 0.489 42.598 42.059 0.084 0.000 1.133 354 L HN 0.082 nan 8.230 nan 0.000 0.453 355 P HA -0.037 nan 4.420 nan 0.000 0.267 355 P C -0.435 176.909 177.300 0.074 0.000 1.200 355 P CA 0.092 63.247 63.100 0.093 0.000 0.772 355 P CB 0.536 32.304 31.700 0.113 0.000 0.855 356 N N 1.066 119.800 118.700 0.057 0.000 2.567 356 N HA -0.080 4.659 4.740 -0.001 0.000 0.195 356 N C 0.270 175.799 175.510 0.032 0.000 1.242 356 N CA 0.040 53.114 53.050 0.040 0.000 0.884 356 N CB -0.287 38.222 38.487 0.036 0.000 1.007 356 N HN 0.593 nan 8.380 nan 0.000 0.450 357 N N -2.019 116.710 118.700 0.048 0.000 3.322 357 N HA 0.143 4.883 4.740 -0.001 0.000 0.233 357 N C -0.195 175.364 175.510 0.082 0.000 1.399 357 N CA -0.827 52.246 53.050 0.038 0.000 0.894 357 N CB 0.924 39.435 38.487 0.041 0.000 1.440 357 N HN -0.309 nan 8.380 nan 0.000 0.503 358 R N -0.097 120.432 120.500 0.048 0.000 2.081 358 R HA -0.064 4.276 4.340 -0.001 0.000 0.235 358 R C 0.681 177.174 176.300 0.321 0.000 1.131 358 R CA 1.700 57.885 56.100 0.142 0.000 0.960 358 R CB -0.293 29.961 30.300 -0.077 0.000 0.856 358 R HN 0.639 nan 8.270 nan 0.000 0.436 359 E N 1.099 121.450 120.200 0.252 0.000 2.058 359 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 359 E C 1.916 178.695 176.600 0.299 0.000 0.997 359 E CA 0.939 57.512 56.400 0.289 0.000 0.801 359 E CB -0.292 29.564 29.700 0.259 0.000 0.746 359 E HN 0.223 nan 8.360 nan 0.000 0.450 360 L N -0.132 121.237 121.223 0.244 0.000 2.187 360 L HA -0.233 4.107 4.340 -0.001 0.000 0.213 360 L C 2.186 179.141 176.870 0.140 0.000 1.100 360 L CA 1.085 56.035 54.840 0.184 0.000 0.765 360 L CB -0.249 41.865 42.059 0.093 0.000 0.904 360 L HN 0.262 nan 8.230 nan 0.000 0.437 361 Y N 0.330 120.675 120.300 0.076 0.000 2.133 361 Y HA -0.265 4.285 4.550 -0.001 0.000 0.287 361 Y C 2.437 178.335 175.900 -0.004 0.000 1.134 361 Y CA 1.434 59.562 58.100 0.047 0.000 1.133 361 Y CB -0.011 38.520 38.460 0.118 0.000 0.987 361 Y HN -0.023 nan 8.280 nan 0.000 0.502 362 I N 0.151 120.684 120.570 -0.061 0.000 2.208 362 I HA -0.352 3.818 4.170 -0.001 0.000 0.245 362 I C 2.391 178.330 176.117 -0.295 0.000 1.097 362 I CA 1.782 62.909 61.300 -0.289 0.000 1.363 362 I CB -1.490 36.302 38.000 -0.347 0.000 1.051 362 I HN 0.416 nan 8.210 nan 0.000 0.413 363 H N 0.540 119.553 119.070 -0.095 0.000 2.389 363 H HA -0.030 4.526 4.556 -0.001 0.000 0.299 363 H C 2.463 177.736 175.328 -0.092 0.000 1.081 363 H CA 1.071 57.076 56.048 -0.071 0.000 1.345 363 H CB 0.023 29.760 29.762 -0.042 0.000 1.393 363 H HN 0.340 nan 8.280 nan 0.000 0.520 364 R N 0.644 121.092 120.500 -0.087 0.000 2.075 364 R HA -0.084 4.256 4.340 -0.001 0.000 0.230 364 R C 2.661 178.966 176.300 0.009 0.000 1.140 364 R CA 1.602 57.589 56.100 -0.189 0.000 0.928 364 R CB -0.446 29.569 30.300 -0.475 0.000 0.834 364 R HN 0.349 nan 8.270 nan 0.000 0.429 365 I N -1.707 118.748 120.570 -0.192 0.000 2.530 365 I HA -0.056 4.114 4.170 -0.001 0.000 0.257 365 I C 1.953 178.036 176.117 -0.057 0.000 1.179 365 I CA 1.800 63.010 61.300 -0.151 0.000 1.440 365 I CB -0.790 36.992 38.000 -0.363 0.000 1.087 365 I HN 0.095 nan 8.210 nan 0.000 0.440 366 G N 1.201 109.964 108.800 -0.062 0.000 2.535 366 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.218 366 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.218 366 G C 1.586 176.541 174.900 0.091 0.000 1.122 366 G CA 0.021 45.116 45.100 -0.009 0.000 0.769 366 G HN 0.237 nan 8.290 nan 0.000 0.549 367 R N 0.951 121.559 120.500 0.181 0.000 2.152 367 R HA 0.002 4.342 4.340 -0.001 0.000 0.232 367 R C 1.948 178.374 176.300 0.209 0.000 1.117 367 R CA 0.853 57.122 56.100 0.281 0.000 0.981 367 R CB -0.745 29.839 30.300 0.474 0.000 0.870 367 R HN 0.542 nan 8.270 nan 0.000 0.451 368 S N -1.851 113.929 115.700 0.134 0.000 2.719 368 S HA 0.495 4.964 4.470 -0.001 0.000 0.285 368 S C 0.867 175.499 174.600 0.053 0.000 1.137 368 S CA -0.080 58.173 58.200 0.089 0.000 1.012 368 S CB 1.445 64.681 63.200 0.060 0.000 1.134 368 S HN 0.356 nan 8.310 nan 0.000 0.544 369 G N 1.187 110.009 108.800 0.036 0.000 2.356 369 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.296 369 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.296 369 G C -0.058 174.859 174.900 0.030 0.000 1.022 369 G CA -0.092 45.019 45.100 0.017 0.000 0.961 369 G HN 0.670 nan 8.290 nan 0.000 0.510 370 R N -0.800 119.736 120.500 0.061 0.000 2.484 370 R HA 0.169 4.508 4.340 -0.001 0.000 0.293 370 R C 0.746 177.129 176.300 0.138 0.000 1.023 370 R CA -0.552 55.604 56.100 0.093 0.000 1.037 370 R CB -0.359 30.000 30.300 0.099 0.000 0.951 370 R HN 0.698 nan 8.270 nan 0.000 0.418 371 Y N 0.966 121.252 120.300 -0.023 0.000 3.168 371 Y HA -0.341 4.208 4.550 -0.000 0.000 0.207 371 Y C 1.104 176.982 175.900 -0.037 0.000 1.280 371 Y CA 1.890 59.965 58.100 -0.041 0.000 1.235 371 Y CB -1.257 37.169 38.460 -0.056 0.000 1.370 371 Y HN 1.047 nan 8.280 nan 0.000 0.537 372 G N 0.068 108.784 108.800 -0.141 0.000 2.217 372 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.246 372 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.246 372 G C 0.660 175.532 174.900 -0.046 0.000 0.990 372 G CA -0.004 45.015 45.100 -0.134 0.000 0.627 372 G HN 0.585 nan 8.290 nan 0.000 0.522 373 R N 0.673 121.172 120.500 -0.000 0.000 2.784 373 R HA 0.378 4.718 4.340 -0.001 0.000 0.266 373 R C 0.493 176.792 176.300 -0.001 0.000 1.044 373 R CA 0.222 56.328 56.100 0.011 0.000 1.151 373 R CB 0.327 30.645 30.300 0.030 0.000 1.037 373 R HN 0.228 nan 8.270 nan 0.000 0.478 374 K N 0.478 120.880 120.400 0.003 0.000 2.276 374 K HA 0.256 4.575 4.320 -0.001 0.000 0.283 374 K C 0.037 176.642 176.600 0.009 0.000 1.044 374 K CA -0.151 56.138 56.287 0.003 0.000 0.944 374 K CB 1.488 33.993 32.500 0.009 0.000 1.012 374 K HN 0.697 nan 8.250 nan 0.000 0.472 375 G N 0.810 109.612 108.800 0.004 0.000 2.642 375 G HA2 0.593 4.552 3.960 -0.001 0.000 0.293 375 G HA3 0.593 4.552 3.960 -0.001 0.000 0.293 375 G C -1.480 173.426 174.900 0.011 0.000 1.341 375 G CA -0.502 44.604 45.100 0.010 0.000 0.916 375 G HN 0.356 nan 8.290 nan 0.000 0.474 376 V N 0.032 119.964 119.914 0.031 0.000 2.638 376 V HA 0.760 4.879 4.120 -0.001 0.000 0.306 376 V C -0.100 176.023 176.094 0.048 0.000 1.052 376 V CA -0.711 61.624 62.300 0.059 0.000 0.885 376 V CB 1.608 33.525 31.823 0.157 0.000 0.999 376 V HN 1.268 nan 8.190 nan 0.000 0.424 377 A N 6.119 128.950 122.820 0.020 0.000 2.310 377 A HA 0.867 5.187 4.320 -0.001 0.000 0.304 377 A C -0.855 176.799 177.584 0.117 0.000 1.231 377 A CA -0.372 51.688 52.037 0.039 0.000 0.799 377 A CB 0.552 19.541 19.000 -0.019 0.000 1.162 377 A HN 0.765 nan 8.150 nan 0.000 0.486 378 I N 2.972 123.618 120.570 0.127 0.000 2.336 378 I HA 0.239 4.408 4.170 -0.001 0.000 0.292 378 I C -0.393 175.785 176.117 0.101 0.000 0.991 378 I CA -0.500 60.911 61.300 0.186 0.000 1.227 378 I CB 1.508 39.613 38.000 0.175 0.000 1.366 378 I HN 0.561 nan 8.210 nan 0.000 0.466 379 N N 6.648 125.507 118.700 0.266 0.000 2.444 379 N HA 0.310 5.050 4.740 -0.001 0.000 0.262 379 N C -1.091 174.688 175.510 0.449 0.000 0.974 379 N CA -0.474 52.745 53.050 0.281 0.000 0.933 379 N CB 1.357 40.044 38.487 0.333 0.000 1.137 379 N HN 0.267 nan 8.380 nan 0.000 0.498 380 F N 2.134 122.179 119.950 0.158 0.000 2.438 380 F HA 0.181 4.708 4.527 -0.001 0.000 0.360 380 F C 0.757 176.599 175.800 0.071 0.000 1.118 380 F CA -1.227 56.827 58.000 0.090 0.000 1.164 380 F CB 0.167 39.139 39.000 -0.047 0.000 1.131 380 F HN 0.060 nan 8.300 nan 0.000 0.527 381 V N 1.511 121.583 119.914 0.263 0.000 2.588 381 V HA 0.569 4.688 4.120 -0.001 0.000 0.304 381 V C -0.613 175.517 176.094 0.061 0.000 1.042 381 V CA -1.197 61.175 62.300 0.120 0.000 0.877 381 V CB 1.871 33.718 31.823 0.040 0.000 0.996 381 V HN 0.661 nan 8.190 nan 0.000 0.425 382 K N 4.130 124.535 120.400 0.008 0.000 2.265 382 K HA 0.480 4.799 4.320 -0.001 0.000 0.267 382 K C 0.533 177.100 176.600 -0.056 0.000 0.994 382 K CA -0.211 56.048 56.287 -0.046 0.000 0.860 382 K CB 0.723 33.177 32.500 -0.076 0.000 1.099 382 K HN 1.007 nan 8.250 nan 0.000 0.448 383 N N 2.144 120.805 118.700 -0.065 0.000 1.194 383 N HA -0.314 4.425 4.740 -0.001 0.000 0.131 383 N C -0.018 175.459 175.510 -0.055 0.000 0.688 383 N CA 2.099 55.113 53.050 -0.060 0.000 0.927 383 N CB -0.854 37.589 38.487 -0.073 0.000 1.224 383 N HN 0.776 nan 8.380 nan 0.000 0.529 384 D N 0.847 121.215 120.400 -0.053 0.000 2.389 384 D HA -0.100 4.539 4.640 -0.001 0.000 0.221 384 D C 0.455 176.720 176.300 -0.059 0.000 0.974 384 D CA 0.788 54.756 54.000 -0.053 0.000 0.923 384 D CB -0.421 40.351 40.800 -0.046 0.000 0.892 384 D HN 0.386 nan 8.370 nan 0.000 0.518 385 D N 0.579 120.946 120.400 -0.056 0.000 2.269 385 D HA -0.096 4.544 4.640 -0.001 0.000 0.208 385 D C 2.082 178.327 176.300 -0.092 0.000 0.963 385 D CA 0.015 53.982 54.000 -0.055 0.000 0.864 385 D CB 0.018 40.802 40.800 -0.026 0.000 0.936 385 D HN 0.235 nan 8.370 nan 0.000 0.505 386 I N 1.603 122.096 120.570 -0.129 0.000 2.335 386 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 386 I C 2.083 178.089 176.117 -0.185 0.000 1.129 386 I CA 1.292 62.456 61.300 -0.225 0.000 1.402 386 I CB 0.009 37.848 38.000 -0.268 0.000 1.069 386 I HN -0.158 nan 8.210 nan 0.000 0.424 387 R N 0.056 120.482 120.500 -0.124 0.000 2.096 387 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 387 R C 2.301 178.538 176.300 -0.105 0.000 1.127 387 R CA 1.905 57.944 56.100 -0.102 0.000 0.968 387 R CB -0.501 29.754 30.300 -0.075 0.000 0.861 387 R HN 0.405 nan 8.270 nan 0.000 0.440 388 I N 0.511 121.020 120.570 -0.102 0.000 2.142 388 I HA -0.297 3.873 4.170 -0.001 0.000 0.240 388 I C 2.370 178.406 176.117 -0.135 0.000 1.078 388 I CA 1.055 62.294 61.300 -0.102 0.000 1.343 388 I CB -0.295 37.659 38.000 -0.076 0.000 1.046 388 I HN 0.125 nan 8.210 nan 0.000 0.405 389 L N 0.677 121.807 121.223 -0.155 0.000 2.017 389 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 389 L C 2.709 179.468 176.870 -0.185 0.000 1.073 389 L CA 1.745 56.463 54.840 -0.203 0.000 0.745 389 L CB -0.509 41.433 42.059 -0.195 0.000 0.894 389 L HN 0.078 nan 8.230 nan 0.000 0.432 390 R N -0.073 120.328 120.500 -0.165 0.000 2.091 390 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 390 R C 1.950 178.202 176.300 -0.080 0.000 1.136 390 R CA 1.634 57.666 56.100 -0.114 0.000 0.959 390 R CB -1.116 29.117 30.300 -0.111 0.000 0.856 390 R HN 0.453 nan 8.270 nan 0.000 0.437 391 D N 0.406 120.750 120.400 -0.093 0.000 2.117 391 D HA -0.086 4.554 4.640 -0.001 0.000 0.197 391 D C 2.003 178.255 176.300 -0.079 0.000 0.987 391 D CA 0.859 54.810 54.000 -0.082 0.000 0.829 391 D CB -0.189 40.549 40.800 -0.103 0.000 0.961 391 D HN 0.171 nan 8.370 nan 0.000 0.460 392 I N 0.760 121.258 120.570 -0.119 0.000 2.127 392 I HA -0.258 3.911 4.170 -0.001 0.000 0.241 392 I C 2.461 178.590 176.117 0.020 0.000 1.075 392 I CA 1.197 62.433 61.300 -0.105 0.000 1.334 392 I CB -0.319 37.520 38.000 -0.267 0.000 1.040 392 I HN 0.088 nan 8.210 nan 0.000 0.405 393 E N 1.036 121.228 120.200 -0.013 0.000 2.048 393 E HA -0.371 3.978 4.350 -0.001 0.000 0.202 393 E C 2.217 178.865 176.600 0.080 0.000 1.021 393 E CA 2.159 58.595 56.400 0.061 0.000 0.825 393 E CB -0.238 29.479 29.700 0.029 0.000 0.756 393 E HN 0.493 nan 8.360 nan 0.000 0.454 394 Q N -0.744 119.080 119.800 0.039 0.000 2.096 394 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 394 Q C 2.150 178.172 176.000 0.038 0.000 0.982 394 Q CA 1.816 57.639 55.803 0.035 0.000 0.850 394 Q CB -0.374 28.374 28.738 0.017 0.000 0.901 394 Q HN 0.470 nan 8.270 nan 0.000 0.422 395 Y N -0.091 120.126 120.300 -0.139 0.000 2.165 395 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 395 Y C 0.862 176.623 175.900 -0.232 0.000 1.155 395 Y CA 1.670 59.617 58.100 -0.254 0.000 1.164 395 Y CB -0.195 37.989 38.460 -0.461 0.000 0.978 395 Y HN 0.214 nan 8.280 nan 0.000 0.513 396 Y N 0.029 120.308 120.300 -0.036 0.000 2.493 396 Y HA 0.260 4.809 4.550 -0.001 0.000 0.275 396 Y C 1.285 177.147 175.900 -0.063 0.000 1.183 396 Y CA -0.098 57.941 58.100 -0.100 0.000 1.258 396 Y CB -0.499 37.976 38.460 0.025 0.000 1.108 396 Y HN -0.072 nan 8.280 nan 0.000 0.521 397 S N 0.422 116.161 115.700 0.065 0.000 3.486 397 S HA -0.220 4.250 4.470 -0.001 0.000 0.371 397 S C 0.638 175.277 174.600 0.066 0.000 1.001 397 S CA 1.309 59.535 58.200 0.044 0.000 1.164 397 S CB -1.111 62.096 63.200 0.012 0.000 0.911 397 S HN 0.618 nan 8.310 nan 0.000 0.472 398 T N 0.020 114.634 114.554 0.100 0.000 2.870 398 T HA 0.616 4.965 4.350 -0.001 0.000 0.277 398 T C -0.951 173.795 174.700 0.076 0.000 1.000 398 T CA -0.510 61.642 62.100 0.087 0.000 0.982 398 T CB 1.172 70.113 68.868 0.122 0.000 1.249 398 T HN 0.298 nan 8.240 nan 0.000 0.589 399 Q N 1.019 120.859 119.800 0.066 0.000 2.304 399 Q HA 0.578 4.918 4.340 -0.001 0.000 0.270 399 Q C -1.309 174.741 176.000 0.083 0.000 1.035 399 Q CA -0.473 55.373 55.803 0.072 0.000 0.781 399 Q CB 2.106 30.878 28.738 0.057 0.000 1.261 399 Q HN 0.547 nan 8.270 nan 0.000 0.444 400 I N 2.421 123.076 120.570 0.141 0.000 2.503 400 I HA 0.380 4.550 4.170 -0.001 0.000 0.282 400 I C -0.950 175.407 176.117 0.399 0.000 1.059 400 I CA -0.412 61.019 61.300 0.217 0.000 1.081 400 I CB 1.451 39.585 38.000 0.223 0.000 1.210 400 I HN 0.463 nan 8.210 nan 0.000 0.450 401 D N 4.033 124.635 120.400 0.336 0.000 2.585 401 D HA 0.325 4.964 4.640 -0.001 0.000 0.254 401 D C -0.408 175.725 176.300 -0.279 0.000 1.067 401 D CA -0.697 53.464 54.000 0.268 0.000 1.090 401 D CB 1.578 42.495 40.800 0.194 0.000 1.408 401 D HN 0.313 nan 8.370 nan 0.000 0.554 402 E N 0.565 120.359 120.200 -0.678 0.000 2.696 402 E HA -0.108 4.241 4.350 -0.001 0.000 0.270 402 E C 0.016 176.407 176.600 -0.348 0.000 0.958 402 E CA 0.640 56.596 56.400 -0.739 0.000 0.964 402 E CB 0.222 29.709 29.700 -0.355 0.000 0.948 402 E HN 0.244 nan 8.360 nan 0.000 0.472 403 M N 5.527 124.923 119.600 -0.340 0.000 2.185 403 M HA 0.231 4.711 4.480 -0.001 0.000 0.357 403 M C -2.074 173.980 176.300 -0.410 0.000 1.260 403 M CA -1.547 53.509 55.300 -0.407 0.000 1.124 403 M CB 0.720 33.198 32.600 -0.203 0.000 1.600 403 M HN 0.323 nan 8.290 nan 0.000 0.467 404 P HA 0.102 nan 4.420 nan 0.000 0.277 404 P C -0.250 176.895 177.300 -0.258 0.000 1.271 404 P CA -0.349 62.546 63.100 -0.342 0.000 0.795 404 P CB 0.715 32.204 31.700 -0.352 0.000 1.101 405 M N 1.005 120.507 119.600 -0.164 0.000 2.447 405 M HA -0.050 4.429 4.480 -0.001 0.000 0.264 405 M C 0.957 177.194 176.300 -0.106 0.000 1.095 405 M CA 1.340 56.570 55.300 -0.117 0.000 1.125 405 M CB -1.368 31.183 32.600 -0.082 0.000 1.389 405 M HN 0.410 nan 8.290 nan 0.000 0.459 406 N N -1.149 117.481 118.700 -0.116 0.000 2.346 406 N HA 0.062 4.802 4.740 -0.001 0.000 0.225 406 N C 0.662 176.116 175.510 -0.094 0.000 1.144 406 N CA -0.004 52.995 53.050 -0.084 0.000 0.837 406 N CB -0.518 37.932 38.487 -0.062 0.000 1.069 406 N HN 0.100 nan 8.380 nan 0.000 0.487 407 V N 0.278 120.108 119.914 -0.139 0.000 2.324 407 V HA -0.329 3.791 4.120 -0.001 0.000 0.250 407 V C 2.522 178.605 176.094 -0.018 0.000 1.060 407 V CA 2.110 64.338 62.300 -0.120 0.000 1.042 407 V CB -1.078 30.669 31.823 -0.126 0.000 0.650 407 V HN 0.652 nan 8.190 nan 0.000 0.450 408 A N -0.755 122.052 122.820 -0.022 0.000 2.178 408 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 408 A C 1.915 179.501 177.584 0.003 0.000 1.157 408 A CA 1.711 53.745 52.037 -0.005 0.000 0.689 408 A CB -0.460 18.532 19.000 -0.012 0.000 0.787 408 A HN 0.595 nan 8.150 nan 0.000 0.465 409 D N -0.307 120.094 120.400 0.002 0.000 2.213 409 D HA -0.048 4.592 4.640 -0.001 0.000 0.205 409 D C 1.818 178.135 176.300 0.028 0.000 0.961 409 D CA 0.529 54.535 54.000 0.010 0.000 0.853 409 D CB -0.014 40.788 40.800 0.003 0.000 0.967 409 D HN 0.273 nan 8.370 nan 0.000 0.496 410 L N 1.183 122.438 121.223 0.053 0.000 2.005 410 L HA 0.035 4.375 4.340 -0.001 0.000 0.207 410 L C 1.821 178.725 176.870 0.058 0.000 1.072 410 L CA 0.730 55.618 54.840 0.079 0.000 0.744 410 L CB -1.054 41.101 42.059 0.160 0.000 0.895 410 L HN 0.096 nan 8.230 nan 0.000 0.433 411 I N 0.000 120.604 120.570 0.056 0.000 2.984 411 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 411 I CA 0.000 61.321 61.300 0.036 0.000 1.566 411 I CB 0.000 38.017 38.000 0.029 0.000 1.214 411 I HN 0.000 nan 8.210 nan 0.000 0.494