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 2hyi_1_C DATA FIRST_RESID 22 DATA SEQUENCE DMTKVEFETS EEVDVTPTFD TMGLREDLLR GIYAYGFEKP SAIQQRAIKQ DATA SEQUENCE IIKGRDVIAQ SQSGTGKTAT FSISVLQCLD IQVRETQALI LAPTRELAVQ DATA SEQUENCE IQKGLLALGD YMNVQCHACI GGTNVGEDIR KLDYGQHVVA GTPGRVFDMI DATA SEQUENCE RRRSLRTRAI KMLVLDEADE MLNKGFKEQI YDVYRYLPPA TQVVLISATL DATA SEQUENCE PHEILEMTNK FMTDPIRILV KRDELTLEGI KQFFVAVERE EWKFDTLCDL DATA SEQUENCE YDTLTITQAV IFCNTKRKVD WLTEKMREAN FTVSSMHGDM PQKERESIMK DATA SEQUENCE EFRSGASRVL ISTDVWARGL DVPQVSLIIN YDLPNNRELY IHRIGRSGRY DATA SEQUENCE GRKGVAINFV KNDDIRILRD IEQYYSTQID EMPMNVADLI LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.318 176.300 0.031 0.000 2.045 22 D CA 0.000 54.013 54.000 0.021 0.000 0.868 22 D CB 0.000 40.806 40.800 0.009 0.000 0.688 23 M N 2.905 122.545 119.600 0.067 0.000 3.344 23 M HA 0.200 4.682 4.480 0.003 0.000 0.224 23 M C 0.702 177.123 176.300 0.200 0.000 1.164 23 M CA -0.217 55.150 55.300 0.112 0.000 1.135 23 M CB 0.803 33.499 32.600 0.160 0.000 1.228 23 M HN 0.088 nan 8.290 nan 0.000 0.586 24 T N -0.595 114.022 114.554 0.105 0.000 3.015 24 T HA 0.134 4.486 4.350 0.003 0.000 0.250 24 T C 1.634 176.300 174.700 -0.055 0.000 1.057 24 T CA 0.567 62.703 62.100 0.060 0.000 1.066 24 T CB 0.390 69.267 68.868 0.015 0.000 0.959 24 T HN 0.323 nan 8.240 nan 0.000 0.488 25 K N 1.075 121.461 120.400 -0.023 0.000 2.402 25 K HA 0.319 4.641 4.320 0.003 0.000 0.204 25 K C 0.201 176.784 176.600 -0.028 0.000 1.056 25 K CA -0.011 56.233 56.287 -0.071 0.000 1.069 25 K CB 0.682 33.150 32.500 -0.054 0.000 0.888 25 K HN 0.167 nan 8.250 nan 0.000 0.546 26 V N 2.906 122.826 119.914 0.010 0.000 2.694 26 V HA -0.085 4.037 4.120 0.003 0.000 0.306 26 V C 0.563 176.595 176.094 -0.104 0.000 1.054 26 V CA 0.512 62.719 62.300 -0.155 0.000 1.161 26 V CB 0.229 31.776 31.823 -0.461 0.000 0.916 26 V HN 0.185 nan 8.190 nan 0.000 0.490 27 E N 4.366 124.463 120.200 -0.171 0.000 1.993 27 E HA 0.291 4.642 4.350 0.003 0.000 0.271 27 E C -0.951 175.562 176.600 -0.145 0.000 1.008 27 E CA -0.249 56.115 56.400 -0.061 0.000 0.814 27 E CB 0.522 30.205 29.700 -0.028 0.000 1.098 27 E HN 0.484 nan 8.360 nan 0.000 0.407 28 F N 2.732 122.698 119.950 0.027 0.000 2.484 28 F HA 0.117 4.646 4.527 0.003 0.000 0.360 28 F C 1.088 176.883 175.800 -0.009 0.000 1.101 28 F CA 0.226 58.209 58.000 -0.030 0.000 1.251 28 F CB 0.630 39.567 39.000 -0.105 0.000 1.132 28 F HN 0.257 nan 8.300 nan 0.000 0.570 29 E N 0.654 120.953 120.200 0.165 0.000 2.416 29 E HA 0.288 4.639 4.350 0.003 0.000 0.273 29 E C -0.788 175.861 176.600 0.081 0.000 0.935 29 E CA -0.917 55.540 56.400 0.095 0.000 0.784 29 E CB 1.512 31.240 29.700 0.048 0.000 1.301 29 E HN 0.323 nan 8.360 nan 0.000 0.454 30 T N 1.346 115.933 114.554 0.054 0.000 2.916 30 T HA 0.155 4.507 4.350 0.003 0.000 0.303 30 T C 0.313 175.034 174.700 0.034 0.000 1.025 30 T CA 0.021 62.145 62.100 0.041 0.000 1.142 30 T CB 0.312 69.197 68.868 0.028 0.000 0.947 30 T HN 0.250 nan 8.240 nan 0.000 0.544 31 S N 2.771 118.491 115.700 0.032 0.000 2.560 31 S HA 0.006 4.478 4.470 0.003 0.000 0.284 31 S C 1.490 176.101 174.600 0.019 0.000 1.327 31 S CA -0.557 57.659 58.200 0.026 0.000 1.055 31 S CB 0.590 63.805 63.200 0.025 0.000 0.868 31 S HN 0.717 nan 8.310 nan 0.000 0.506 32 E N 2.041 122.250 120.200 0.015 0.000 2.110 32 E HA -0.201 4.151 4.350 0.003 0.000 0.193 32 E C 1.535 178.141 176.600 0.010 0.000 0.988 32 E CA 1.202 57.608 56.400 0.011 0.000 0.804 32 E CB -0.055 29.650 29.700 0.008 0.000 0.745 32 E HN 0.648 nan 8.360 nan 0.000 0.458 33 E N 0.527 120.734 120.200 0.012 0.000 2.204 33 E HA -0.089 4.263 4.350 0.003 0.000 0.195 33 E C 0.302 176.909 176.600 0.012 0.000 0.990 33 E CA 0.324 56.731 56.400 0.012 0.000 0.821 33 E CB 0.031 29.739 29.700 0.014 0.000 0.750 33 E HN -0.025 nan 8.360 nan 0.000 0.477 34 V N 3.266 123.188 119.914 0.014 0.000 2.584 34 V HA -0.055 4.067 4.120 0.003 0.000 0.303 34 V C 0.155 176.254 176.094 0.009 0.000 1.035 34 V CA 0.447 62.755 62.300 0.013 0.000 1.172 34 V CB -0.176 31.656 31.823 0.015 0.000 0.896 34 V HN 0.279 nan 8.190 nan 0.000 0.486 35 D N 4.245 124.649 120.400 0.008 0.000 2.585 35 D HA 0.619 5.261 4.640 0.003 0.000 0.254 35 D C -0.883 175.416 176.300 -0.001 0.000 1.067 35 D CA -0.761 53.240 54.000 0.003 0.000 1.090 35 D CB 1.940 42.742 40.800 0.004 0.000 1.408 35 D HN 0.207 nan 8.370 nan 0.000 0.554 36 V N -0.219 119.691 119.914 -0.006 0.000 2.448 36 V HA 0.604 4.726 4.120 0.003 0.000 0.295 36 V C -0.148 175.935 176.094 -0.018 0.000 1.025 36 V CA -0.679 61.611 62.300 -0.015 0.000 0.859 36 V CB 1.308 33.120 31.823 -0.019 0.000 0.988 36 V HN 0.815 nan 8.190 nan 0.000 0.431 37 T N 5.235 119.772 114.554 -0.028 0.000 2.864 37 T HA 0.388 4.739 4.350 0.003 0.000 0.310 37 T C -1.171 173.490 174.700 -0.065 0.000 1.040 37 T CA -1.757 60.325 62.100 -0.030 0.000 0.977 37 T CB 1.814 70.673 68.868 -0.015 0.000 0.976 37 T HN 0.524 nan 8.240 nan 0.000 0.459 38 P HA -0.010 nan 4.420 nan 0.000 0.221 38 P C 0.530 177.756 177.300 -0.123 0.000 1.145 38 P CA 0.977 64.028 63.100 -0.081 0.000 0.795 38 P CB 0.006 31.680 31.700 -0.043 0.000 0.775 39 T N -5.545 108.945 114.554 -0.107 0.000 2.906 39 T HA 0.428 4.779 4.350 0.003 0.000 0.295 39 T C 0.492 175.135 174.700 -0.095 0.000 1.075 39 T CA -0.684 61.352 62.100 -0.107 0.000 1.005 39 T CB 0.763 69.649 68.868 0.030 0.000 1.136 39 T HN -0.296 nan 8.240 nan 0.000 0.498 40 F N 1.622 121.634 119.950 0.102 0.000 2.186 40 F HA 0.013 4.542 4.527 0.003 0.000 0.299 40 F C 2.382 178.210 175.800 0.047 0.000 1.090 40 F CA 1.617 59.641 58.000 0.040 0.000 1.307 40 F CB -0.416 38.551 39.000 -0.056 0.000 1.019 40 F HN 0.761 nan 8.300 nan 0.000 0.489 41 D N -0.897 119.692 120.400 0.315 0.000 2.392 41 D HA -0.111 4.531 4.640 0.003 0.000 0.228 41 D C 1.294 177.676 176.300 0.136 0.000 1.003 41 D CA 1.373 55.512 54.000 0.231 0.000 0.917 41 D CB -1.322 39.638 40.800 0.266 0.000 0.890 41 D HN 0.384 nan 8.370 nan 0.000 0.532 42 T N -3.675 110.942 114.554 0.106 0.000 3.129 42 T HA 0.304 4.656 4.350 0.003 0.000 0.267 42 T C 1.364 176.097 174.700 0.054 0.000 1.018 42 T CA -0.475 61.664 62.100 0.066 0.000 0.903 42 T CB -0.261 68.633 68.868 0.043 0.000 1.067 42 T HN 0.009 nan 8.240 nan 0.000 0.549 43 M N 1.161 120.804 119.600 0.073 0.000 2.495 43 M HA 0.306 4.788 4.480 0.003 0.000 0.237 43 M C 1.566 177.900 176.300 0.057 0.000 1.131 43 M CA 0.363 55.702 55.300 0.065 0.000 1.032 43 M CB 0.179 32.837 32.600 0.097 0.000 1.513 43 M HN 0.545 nan 8.290 nan 0.000 0.488 44 G N 2.349 111.182 108.800 0.054 0.000 2.295 44 G HA2 -0.236 3.725 3.960 0.003 0.000 0.287 44 G HA3 -0.236 3.725 3.960 0.003 0.000 0.287 44 G C -0.216 174.706 174.900 0.037 0.000 1.055 44 G CA -0.113 45.013 45.100 0.042 0.000 0.922 44 G HN 0.405 nan 8.290 nan 0.000 0.503 45 L N -0.049 121.198 121.223 0.040 0.000 2.399 45 L HA 0.491 4.833 4.340 0.003 0.000 0.266 45 L C 1.624 178.502 176.870 0.013 0.000 1.114 45 L CA -1.251 53.603 54.840 0.024 0.000 0.804 45 L CB 0.795 42.864 42.059 0.016 0.000 1.146 45 L HN 0.481 nan 8.230 nan 0.000 0.451 46 R N 0.971 121.474 120.500 0.003 0.000 2.585 46 R HA -0.061 4.281 4.340 0.003 0.000 0.275 46 R C 0.620 176.920 176.300 0.000 0.000 1.018 46 R CA -0.151 55.949 56.100 0.001 0.000 1.072 46 R CB 0.483 30.778 30.300 -0.007 0.000 0.953 46 R HN 0.740 nan 8.270 nan 0.000 0.419 47 E N 1.880 122.085 120.200 0.008 0.000 2.097 47 E HA -0.277 4.075 4.350 0.003 0.000 0.196 47 E C 0.690 177.297 176.600 0.013 0.000 1.000 47 E CA 2.138 58.545 56.400 0.013 0.000 0.804 47 E CB 0.078 29.787 29.700 0.014 0.000 0.740 47 E HN 0.728 nan 8.360 nan 0.000 0.454 48 D N 0.148 120.556 120.400 0.014 0.000 2.149 48 D HA -0.173 4.468 4.640 0.003 0.000 0.198 48 D C 1.926 178.264 176.300 0.064 0.000 0.990 48 D CA 0.727 54.755 54.000 0.048 0.000 0.839 48 D CB -0.265 40.563 40.800 0.047 0.000 0.948 48 D HN 0.218 nan 8.370 nan 0.000 0.460 49 L N 0.529 121.752 121.223 -0.001 0.000 2.027 49 L HA -0.058 4.284 4.340 0.003 0.000 0.206 49 L C 2.073 178.880 176.870 -0.105 0.000 1.074 49 L CA 1.219 56.027 54.840 -0.054 0.000 0.745 49 L CB -0.830 41.191 42.059 -0.064 0.000 0.898 49 L HN -0.027 nan 8.230 nan 0.000 0.433 50 L N -0.031 121.131 121.223 -0.102 0.000 2.042 50 L HA -0.211 4.131 4.340 0.003 0.000 0.210 50 L C 2.698 179.441 176.870 -0.212 0.000 1.076 50 L CA 1.791 56.501 54.840 -0.217 0.000 0.749 50 L CB -0.637 41.362 42.059 -0.100 0.000 0.893 50 L HN 0.280 nan 8.230 nan 0.000 0.432 51 R N -0.902 119.604 120.500 0.009 0.000 2.120 51 R HA -0.090 4.252 4.340 0.003 0.000 0.234 51 R C 2.209 178.642 176.300 0.221 0.000 1.123 51 R CA 1.047 57.237 56.100 0.150 0.000 0.975 51 R CB -0.860 29.496 30.300 0.093 0.000 0.866 51 R HN 0.581 nan 8.270 nan 0.000 0.446 52 G N 1.273 110.143 108.800 0.117 0.000 2.404 52 G HA2 -0.223 3.739 3.960 0.003 0.000 0.215 52 G HA3 -0.223 3.739 3.960 0.003 0.000 0.215 52 G C 1.437 176.214 174.900 -0.205 0.000 1.174 52 G CA 0.567 45.622 45.100 -0.075 0.000 0.780 52 G HN 0.136 nan 8.290 nan 0.000 0.537 53 I N -0.274 120.096 120.570 -0.334 0.000 2.118 53 I HA -0.266 3.906 4.170 0.003 0.000 0.241 53 I C 2.545 178.458 176.117 -0.339 0.000 1.070 53 I CA 1.320 62.309 61.300 -0.518 0.000 1.327 53 I CB -0.337 37.176 38.000 -0.811 0.000 1.034 53 I HN 0.124 nan 8.210 nan 0.000 0.405 54 Y N 0.598 120.819 120.300 -0.132 0.000 2.181 54 Y HA -0.155 4.397 4.550 0.003 0.000 0.288 54 Y C 2.599 178.489 175.900 -0.017 0.000 1.146 54 Y CA 0.822 58.901 58.100 -0.035 0.000 1.164 54 Y CB -1.221 37.249 38.460 0.016 0.000 0.982 54 Y HN 0.129 nan 8.280 nan 0.000 0.515 55 A N -1.112 121.811 122.820 0.171 0.000 2.019 55 A HA -0.239 4.083 4.320 0.003 0.000 0.219 55 A C 1.988 179.593 177.584 0.036 0.000 1.164 55 A CA 1.365 53.482 52.037 0.132 0.000 0.644 55 A CB -1.194 17.948 19.000 0.238 0.000 0.805 55 A HN 0.547 nan 8.150 nan 0.000 0.449 56 Y N -0.221 119.940 120.300 -0.233 0.000 2.516 56 Y HA 0.244 4.796 4.550 0.003 0.000 0.291 56 Y C 1.655 177.376 175.900 -0.298 0.000 1.131 56 Y CA 0.856 58.737 58.100 -0.365 0.000 1.281 56 Y CB 0.023 38.082 38.460 -0.668 0.000 1.013 56 Y HN 0.456 nan 8.280 nan 0.000 0.554 57 G N -1.656 107.070 108.800 -0.124 0.000 2.192 57 G HA2 -0.213 3.749 3.960 0.003 0.000 0.193 57 G HA3 -0.213 3.749 3.960 0.003 0.000 0.193 57 G C -0.142 174.881 174.900 0.204 0.000 0.999 57 G CA -0.269 44.814 45.100 -0.029 0.000 0.659 57 G HN 0.066 nan 8.290 nan 0.000 0.503 58 F N 1.476 121.449 119.950 0.038 0.000 2.399 58 F HA 0.581 5.110 4.527 0.003 0.000 0.342 58 F C 1.364 177.315 175.800 0.252 0.000 1.106 58 F CA -0.651 57.395 58.000 0.077 0.000 1.196 58 F CB 1.156 40.121 39.000 -0.060 0.000 1.163 58 F HN 0.217 nan 8.300 nan 0.000 0.547 59 E N 0.828 121.333 120.200 0.508 0.000 2.378 59 E HA 0.087 4.439 4.350 0.003 0.000 0.200 59 E C 0.042 176.967 176.600 0.543 0.000 0.882 59 E CA -0.013 56.667 56.400 0.467 0.000 1.061 59 E CB 0.775 30.626 29.700 0.252 0.000 1.049 59 E HN 0.355 nan 8.360 nan 0.000 0.494 60 K N 2.002 122.630 120.400 0.380 0.000 2.378 60 K HA 0.311 4.633 4.320 0.003 0.000 0.252 60 K C -2.777 173.793 176.600 -0.051 0.000 0.931 60 K CA -2.468 53.886 56.287 0.112 0.000 0.794 60 K CB 1.906 34.444 32.500 0.063 0.000 1.181 60 K HN -0.173 nan 8.250 nan 0.000 0.425 61 P HA 0.021 nan 4.420 nan 0.000 0.275 61 P C -0.490 176.725 177.300 -0.142 0.000 1.228 61 P CA -0.280 62.522 63.100 -0.497 0.000 0.786 61 P CB 1.240 32.411 31.700 -0.881 0.000 0.927 62 S N 1.389 117.082 115.700 -0.011 0.000 2.617 62 S HA 0.299 4.771 4.470 0.003 0.000 0.259 62 S C 1.645 176.220 174.600 -0.042 0.000 1.301 62 S CA -0.010 58.196 58.200 0.010 0.000 0.984 62 S CB 0.118 63.360 63.200 0.070 0.000 0.954 62 S HN 0.549 nan 8.310 nan 0.000 0.572 63 A N 0.710 123.500 122.820 -0.049 0.000 1.883 63 A HA -0.102 4.220 4.320 0.003 0.000 0.217 63 A C 2.051 179.620 177.584 -0.025 0.000 1.186 63 A CA 1.732 53.744 52.037 -0.043 0.000 0.624 63 A CB -1.074 17.900 19.000 -0.044 0.000 0.822 63 A HN 0.891 nan 8.150 nan 0.000 0.444 64 I N 0.010 120.574 120.570 -0.011 0.000 2.315 64 I HA -0.232 3.940 4.170 0.003 0.000 0.248 64 I C 2.326 178.453 176.117 0.016 0.000 1.117 64 I CA 1.754 63.059 61.300 0.009 0.000 1.404 64 I CB -0.501 37.514 38.000 0.024 0.000 1.071 64 I HN 0.456 nan 8.210 nan 0.000 0.419 65 Q N -0.457 119.350 119.800 0.011 0.000 2.167 65 Q HA -0.207 4.135 4.340 0.003 0.000 0.202 65 Q C 2.153 178.144 176.000 -0.016 0.000 0.970 65 Q CA 1.373 57.189 55.803 0.022 0.000 0.855 65 Q CB -0.213 28.554 28.738 0.047 0.000 0.911 65 Q HN 0.626 nan 8.270 nan 0.000 0.438 66 Q N -0.052 119.715 119.800 -0.054 0.000 2.224 66 Q HA -0.077 4.265 4.340 0.003 0.000 0.203 66 Q C 1.711 177.694 176.000 -0.028 0.000 0.970 66 Q CA 0.933 56.695 55.803 -0.069 0.000 0.865 66 Q CB 0.226 28.917 28.738 -0.078 0.000 0.922 66 Q HN 0.272 nan 8.270 nan 0.000 0.445 67 R N -0.972 119.522 120.500 -0.009 0.000 2.164 67 R HA 0.206 4.548 4.340 0.003 0.000 0.198 67 R C 2.041 178.353 176.300 0.020 0.000 1.028 67 R CA 0.748 56.850 56.100 0.004 0.000 1.083 67 R CB 0.027 30.329 30.300 0.005 0.000 1.026 67 R HN 0.063 nan 8.270 nan 0.000 0.514 68 A N 1.369 124.207 122.820 0.031 0.000 1.903 68 A HA 0.008 4.330 4.320 0.003 0.000 0.213 68 A C 2.092 179.710 177.584 0.057 0.000 1.185 68 A CA 0.701 52.767 52.037 0.047 0.000 0.628 68 A CB -0.385 18.651 19.000 0.061 0.000 0.830 68 A HN 0.108 nan 8.150 nan 0.000 0.446 69 I N -0.022 120.584 120.570 0.061 0.000 2.145 69 I HA -0.367 3.805 4.170 0.003 0.000 0.244 69 I C 2.569 178.722 176.117 0.060 0.000 1.075 69 I CA 2.169 63.512 61.300 0.072 0.000 1.332 69 I CB -0.270 37.782 38.000 0.086 0.000 1.033 69 I HN 0.409 nan 8.210 nan 0.000 0.410 70 K N 0.395 120.823 120.400 0.047 0.000 2.032 70 K HA -0.245 4.077 4.320 0.003 0.000 0.209 70 K C 2.268 178.891 176.600 0.038 0.000 1.048 70 K CA 1.435 57.746 56.287 0.039 0.000 0.927 70 K CB 0.018 32.535 32.500 0.029 0.000 0.712 70 K HN 0.233 nan 8.250 nan 0.000 0.441 71 Q N 0.523 120.346 119.800 0.038 0.000 2.084 71 Q HA -0.123 4.218 4.340 0.003 0.000 0.202 71 Q C 2.206 178.232 176.000 0.043 0.000 0.978 71 Q CA 1.413 57.239 55.803 0.037 0.000 0.844 71 Q CB -0.199 28.561 28.738 0.036 0.000 0.898 71 Q HN 0.467 nan 8.270 nan 0.000 0.426 72 I N 0.400 121.002 120.570 0.054 0.000 2.315 72 I HA -0.225 3.947 4.170 0.003 0.000 0.248 72 I C 1.909 178.057 176.117 0.053 0.000 1.117 72 I CA 0.554 61.891 61.300 0.060 0.000 1.404 72 I CB -0.254 37.795 38.000 0.083 0.000 1.071 72 I HN 0.123 nan 8.210 nan 0.000 0.419 73 I N 1.064 121.664 120.570 0.050 0.000 2.361 73 I HA -0.232 3.940 4.170 0.003 0.000 0.251 73 I C 2.262 178.400 176.117 0.035 0.000 1.133 73 I CA 1.565 62.891 61.300 0.042 0.000 1.413 73 I CB -1.167 36.857 38.000 0.040 0.000 1.073 73 I HN 0.261 nan 8.210 nan 0.000 0.424 74 K N 0.452 120.873 120.400 0.034 0.000 2.362 74 K HA -0.008 4.314 4.320 0.003 0.000 0.200 74 K C 1.440 178.057 176.600 0.028 0.000 1.046 74 K CA 0.873 57.178 56.287 0.028 0.000 0.952 74 K CB -0.102 32.414 32.500 0.027 0.000 0.753 74 K HN 0.513 nan 8.250 nan 0.000 0.466 75 G N 1.138 109.958 108.800 0.033 0.000 2.176 75 G HA2 -0.201 3.761 3.960 0.003 0.000 0.232 75 G HA3 -0.201 3.761 3.960 0.003 0.000 0.232 75 G C -0.080 174.841 174.900 0.034 0.000 0.986 75 G CA -0.410 44.710 45.100 0.033 0.000 0.643 75 G HN 0.038 nan 8.290 nan 0.000 0.522 76 R N 0.865 121.385 120.500 0.033 0.000 2.679 76 R HA 0.359 4.701 4.340 0.003 0.000 0.269 76 R C -0.266 176.056 176.300 0.037 0.000 1.076 76 R CA -0.463 55.656 56.100 0.032 0.000 1.160 76 R CB 0.150 30.467 30.300 0.028 0.000 1.054 76 R HN 0.204 nan 8.270 nan 0.000 0.507 77 D N 0.517 120.938 120.400 0.036 0.000 2.389 77 D HA 0.203 4.845 4.640 0.003 0.000 0.247 77 D C -0.510 175.808 176.300 0.030 0.000 1.128 77 D CA 0.116 54.141 54.000 0.040 0.000 0.884 77 D CB 0.979 41.799 40.800 0.033 0.000 1.194 77 D HN -0.005 nan 8.370 nan 0.000 0.441 78 V N 3.562 123.498 119.914 0.036 0.000 2.709 78 V HA 0.428 4.550 4.120 0.003 0.000 0.308 78 V C -0.057 176.053 176.094 0.025 0.000 1.062 78 V CA -0.757 61.562 62.300 0.031 0.000 0.901 78 V CB 2.025 33.875 31.823 0.045 0.000 1.003 78 V HN 0.364 nan 8.190 nan 0.000 0.425 79 I N 3.862 124.438 120.570 0.010 0.000 2.420 79 I HA 0.730 4.902 4.170 0.003 0.000 0.282 79 I C 0.110 176.234 176.117 0.012 0.000 1.019 79 I CA -0.406 60.892 61.300 -0.002 0.000 1.130 79 I CB 1.612 39.583 38.000 -0.048 0.000 1.262 79 I HN 0.697 nan 8.210 nan 0.000 0.454 80 A N 6.398 129.238 122.820 0.033 0.000 2.342 80 A HA 0.762 5.084 4.320 0.003 0.000 0.323 80 A C -0.830 176.784 177.584 0.050 0.000 1.125 80 A CA -0.490 51.574 52.037 0.046 0.000 0.785 80 A CB 1.836 20.878 19.000 0.071 0.000 1.221 80 A HN 0.704 nan 8.150 nan 0.000 0.463 81 Q N 1.054 120.878 119.800 0.041 0.000 2.397 81 Q HA 0.720 5.062 4.340 0.003 0.000 0.275 81 Q C -1.295 174.726 176.000 0.035 0.000 1.090 81 Q CA -0.436 55.393 55.803 0.042 0.000 0.809 81 Q CB 2.014 30.772 28.738 0.032 0.000 1.362 81 Q HN 0.866 nan 8.270 nan 0.000 0.431 82 S N 1.555 117.274 115.700 0.032 0.000 2.552 82 S HA 0.294 4.766 4.470 0.003 0.000 0.272 82 S C -1.616 172.981 174.600 -0.005 0.000 1.150 82 S CA -0.604 57.604 58.200 0.013 0.000 0.849 82 S CB 1.704 64.915 63.200 0.019 0.000 1.113 82 S HN 0.704 nan 8.310 nan 0.000 0.458 83 Q N 1.463 121.245 119.800 -0.030 0.000 2.469 83 Q HA 0.281 4.623 4.340 0.003 0.000 0.279 83 Q C 0.176 176.148 176.000 -0.048 0.000 1.097 83 Q CA 0.528 56.297 55.803 -0.058 0.000 0.951 83 Q CB 0.239 28.935 28.738 -0.070 0.000 1.297 83 Q HN 0.618 nan 8.270 nan 0.000 0.465 84 S N 0.874 116.530 115.700 -0.073 0.000 2.558 84 S HA 0.252 4.724 4.470 0.003 0.000 0.291 84 S C 0.977 175.577 174.600 0.000 0.000 1.306 84 S CA 0.467 58.644 58.200 -0.038 0.000 1.056 84 S CB -0.039 63.123 63.200 -0.063 0.000 0.836 84 S HN 0.937 nan 8.310 nan 0.000 0.504 85 G N 2.254 111.083 108.800 0.049 0.000 2.341 85 G HA2 -0.298 3.664 3.960 0.003 0.000 0.292 85 G HA3 -0.298 3.664 3.960 0.003 0.000 0.292 85 G C 0.527 175.491 174.900 0.107 0.000 1.021 85 G CA 0.650 45.804 45.100 0.090 0.000 0.905 85 G HN 1.042 nan 8.290 nan 0.000 0.508 86 T N -3.370 111.225 114.554 0.068 0.000 3.092 86 T HA 0.493 4.844 4.350 0.003 0.000 0.258 86 T C 1.784 176.577 174.700 0.155 0.000 1.031 86 T CA 0.964 63.089 62.100 0.041 0.000 0.925 86 T CB 0.680 69.520 68.868 -0.047 0.000 1.036 86 T HN 2.081 nan 8.240 nan 0.000 0.544 87 G N 1.824 110.713 108.800 0.148 0.000 2.130 87 G HA2 -0.247 3.715 3.960 0.003 0.000 0.216 87 G HA3 -0.247 3.715 3.960 0.003 0.000 0.216 87 G C 0.702 175.614 174.900 0.020 0.000 0.999 87 G CA 0.212 45.356 45.100 0.074 0.000 0.686 87 G HN 0.523 nan 8.290 nan 0.000 0.515 88 K N -0.501 119.920 120.400 0.035 0.000 2.057 88 K HA -0.058 4.264 4.320 0.003 0.000 0.207 88 K C 2.579 179.128 176.600 -0.086 0.000 1.049 88 K CA 1.771 58.085 56.287 0.045 0.000 0.931 88 K CB -0.250 32.319 32.500 0.114 0.000 0.714 88 K HN 0.341 nan 8.250 nan 0.000 0.440 89 T N 1.088 115.537 114.554 -0.176 0.000 2.746 89 T HA -0.147 4.205 4.350 0.003 0.000 0.267 89 T C 1.974 176.155 174.700 -0.864 0.000 1.039 89 T CA 1.405 63.116 62.100 -0.649 0.000 1.142 89 T CB -0.214 68.502 68.868 -0.253 0.000 0.866 89 T HN 0.340 nan 8.240 nan 0.000 0.444 90 A N 1.162 123.782 122.820 -0.334 0.000 1.930 90 A HA -0.092 4.229 4.320 0.003 0.000 0.217 90 A C 2.536 180.015 177.584 -0.174 0.000 1.175 90 A CA 1.935 53.867 52.037 -0.174 0.000 0.627 90 A CB -1.191 17.877 19.000 0.112 0.000 0.815 90 A HN 0.462 nan 8.150 nan 0.000 0.443 91 T N 0.648 115.124 114.554 -0.131 0.000 2.607 91 T HA -0.207 4.145 4.350 0.003 0.000 0.267 91 T C 1.582 176.290 174.700 0.013 0.000 1.049 91 T CA 2.081 64.174 62.100 -0.011 0.000 1.162 91 T CB -0.602 68.295 68.868 0.049 0.000 0.863 91 T HN 0.772 nan 8.240 nan 0.000 0.424 92 F N 1.475 121.452 119.950 0.045 0.000 2.325 92 F HA 0.222 4.751 4.527 0.003 0.000 0.299 92 F C 2.367 178.177 175.800 0.017 0.000 1.090 92 F CA 0.303 58.321 58.000 0.030 0.000 1.392 92 F CB -1.183 37.831 39.000 0.025 0.000 1.053 92 F HN -0.026 nan 8.300 nan 0.000 0.521 93 S N 1.611 117.162 115.700 -0.249 0.000 2.356 93 S HA -0.098 4.373 4.470 0.003 0.000 0.223 93 S C 2.123 176.701 174.600 -0.037 0.000 1.032 93 S CA 1.671 59.817 58.200 -0.091 0.000 1.005 93 S CB -0.597 62.442 63.200 -0.268 0.000 0.867 93 S HN 0.443 nan 8.310 nan 0.000 0.449 94 I N 1.302 121.836 120.570 -0.060 0.000 2.226 94 I HA -0.181 3.991 4.170 0.003 0.000 0.245 94 I C 2.398 178.524 176.117 0.014 0.000 1.100 94 I CA 0.975 62.255 61.300 -0.033 0.000 1.374 94 I CB -0.405 37.597 38.000 0.003 0.000 1.057 94 I HN 0.216 nan 8.210 nan 0.000 0.413 95 S N 0.247 115.982 115.700 0.057 0.000 2.368 95 S HA -0.133 4.339 4.470 0.003 0.000 0.225 95 S C 2.094 176.736 174.600 0.070 0.000 1.030 95 S CA 1.125 59.370 58.200 0.075 0.000 0.999 95 S CB -0.283 62.983 63.200 0.110 0.000 0.844 95 S HN 0.219 nan 8.310 nan 0.000 0.459 96 V N 2.121 122.092 119.914 0.095 0.000 2.307 96 V HA -0.138 3.984 4.120 0.003 0.000 0.245 96 V C 2.197 178.313 176.094 0.037 0.000 1.045 96 V CA 1.472 63.821 62.300 0.082 0.000 1.024 96 V CB -0.679 31.218 31.823 0.123 0.000 0.651 96 V HN 0.411 nan 8.190 nan 0.000 0.449 97 L N -0.312 120.919 121.223 0.013 0.000 2.042 97 L HA -0.252 4.090 4.340 0.003 0.000 0.210 97 L C 2.675 179.529 176.870 -0.026 0.000 1.076 97 L CA 1.862 56.687 54.840 -0.026 0.000 0.749 97 L CB -0.631 41.393 42.059 -0.058 0.000 0.893 97 L HN 0.373 nan 8.230 nan 0.000 0.432 98 Q N -0.130 119.665 119.800 -0.009 0.000 2.135 98 Q HA -0.200 4.142 4.340 0.003 0.000 0.204 98 Q C 1.935 177.936 176.000 0.000 0.000 0.981 98 Q CA 1.929 57.730 55.803 -0.004 0.000 0.856 98 Q CB -0.439 28.307 28.738 0.013 0.000 0.902 98 Q HN 0.548 nan 8.270 nan 0.000 0.425 99 C N 0.282 119.587 119.300 0.009 0.000 2.673 99 C HA 0.344 4.806 4.460 0.003 0.000 0.274 99 C C 0.456 175.448 174.990 0.003 0.000 1.276 99 C CA -0.738 58.286 59.018 0.011 0.000 1.701 99 C CB -1.362 26.393 27.740 0.024 0.000 1.836 99 C HN 0.349 nan 8.230 nan 0.000 0.596 100 L N 1.677 122.891 121.223 -0.015 0.000 2.397 100 L HA 0.246 4.588 4.340 0.003 0.000 0.271 100 L C 0.044 176.888 176.870 -0.044 0.000 1.148 100 L CA 0.351 55.172 54.840 -0.033 0.000 0.825 100 L CB 0.438 42.444 42.059 -0.088 0.000 1.117 100 L HN 0.106 nan 8.230 nan 0.000 0.456 101 D N 3.174 123.560 120.400 -0.022 0.000 2.477 101 D HA 0.162 4.804 4.640 0.003 0.000 0.239 101 D C 1.052 177.342 176.300 -0.017 0.000 1.102 101 D CA -0.443 53.549 54.000 -0.013 0.000 0.901 101 D CB 0.782 41.590 40.800 0.013 0.000 1.026 101 D HN 0.247 nan 8.370 nan 0.000 0.515 102 I N 2.096 122.606 120.570 -0.101 0.000 2.530 102 I HA -0.218 3.953 4.170 0.003 0.000 0.257 102 I C 1.992 178.157 176.117 0.080 0.000 1.179 102 I CA 0.914 62.119 61.300 -0.159 0.000 1.440 102 I CB -0.548 37.335 38.000 -0.195 0.000 1.087 102 I HN 0.495 nan 8.210 nan 0.000 0.440 103 Q N 0.451 120.278 119.800 0.045 0.000 2.124 103 Q HA -0.031 4.311 4.340 0.003 0.000 0.202 103 Q C 0.847 176.883 176.000 0.059 0.000 0.977 103 Q CA 0.713 56.544 55.803 0.048 0.000 0.850 103 Q CB -0.371 28.379 28.738 0.020 0.000 0.901 103 Q HN 0.326 nan 8.270 nan 0.000 0.429 104 V N 2.675 122.632 119.914 0.071 0.000 2.372 104 V HA 0.136 4.258 4.120 0.003 0.000 0.261 104 V C 0.848 176.986 176.094 0.073 0.000 1.055 104 V CA -0.040 62.290 62.300 0.050 0.000 0.930 104 V CB 0.664 32.511 31.823 0.041 0.000 1.031 104 V HN 0.110 nan 8.190 nan 0.000 0.479 105 R N 4.228 124.708 120.500 -0.033 0.000 4.680 105 R HA 0.219 4.561 4.340 0.003 0.000 0.222 105 R C -0.112 176.078 176.300 -0.183 0.000 1.803 105 R CA 0.052 56.031 56.100 -0.202 0.000 1.560 105 R CB 0.033 30.157 30.300 -0.293 0.000 1.412 105 R HN 0.753 nan 8.270 nan 0.000 0.815 106 E N -0.139 120.012 120.200 -0.083 0.000 2.277 106 E HA 0.196 4.548 4.350 0.003 0.000 0.266 106 E C -0.741 175.850 176.600 -0.016 0.000 0.901 106 E CA -0.901 55.467 56.400 -0.054 0.000 0.782 106 E CB 1.936 31.621 29.700 -0.024 0.000 1.228 106 E HN 0.041 nan 8.360 nan 0.000 0.424 107 T N 2.458 117.005 114.554 -0.011 0.000 2.793 107 T HA -0.001 4.351 4.350 0.003 0.000 0.289 107 T C 0.709 175.430 174.700 0.035 0.000 0.956 107 T CA 0.502 62.614 62.100 0.021 0.000 1.177 107 T CB 0.338 69.217 68.868 0.018 0.000 0.897 107 T HN 0.444 nan 8.240 nan 0.000 0.533 108 Q N 1.125 120.960 119.800 0.059 0.000 2.350 108 Q HA 0.402 4.744 4.340 0.003 0.000 0.225 108 Q C 0.487 176.513 176.000 0.042 0.000 0.878 108 Q CA -0.112 55.721 55.803 0.049 0.000 0.935 108 Q CB 0.855 29.630 28.738 0.061 0.000 1.099 108 Q HN 0.750 nan 8.270 nan 0.000 0.527 109 A N 1.014 123.863 122.820 0.049 0.000 2.455 109 A HA 0.634 4.955 4.320 0.003 0.000 0.300 109 A C -1.875 175.727 177.584 0.030 0.000 1.040 109 A CA -0.551 51.509 52.037 0.038 0.000 0.697 109 A CB 1.356 20.386 19.000 0.051 0.000 1.265 109 A HN 0.128 nan 8.150 nan 0.000 0.407 110 L N 3.080 124.309 121.223 0.010 0.000 2.349 110 L HA 0.758 5.100 4.340 0.003 0.000 0.278 110 L C -1.293 175.553 176.870 -0.040 0.000 0.996 110 L CA -0.299 54.540 54.840 -0.002 0.000 0.825 110 L CB 1.038 43.099 42.059 0.004 0.000 1.243 110 L HN 0.585 nan 8.230 nan 0.000 0.412 111 I N 6.105 126.643 120.570 -0.053 0.000 2.406 111 I HA 0.420 4.592 4.170 0.003 0.000 0.290 111 I C -0.769 175.280 176.117 -0.112 0.000 0.999 111 I CA -0.491 60.734 61.300 -0.125 0.000 1.124 111 I CB 1.578 39.515 38.000 -0.105 0.000 1.289 111 I HN 0.446 nan 8.210 nan 0.000 0.441 112 L N 5.800 126.931 121.223 -0.153 0.000 2.334 112 L HA 0.899 5.241 4.340 0.003 0.000 0.276 112 L C -0.089 176.667 176.870 -0.191 0.000 1.014 112 L CA -0.551 54.202 54.840 -0.145 0.000 0.815 112 L CB 1.888 43.864 42.059 -0.138 0.000 1.268 112 L HN 0.689 nan 8.230 nan 0.000 0.428 113 A N 3.085 125.794 122.820 -0.186 0.000 2.515 113 A HA 0.774 5.095 4.320 0.003 0.000 0.296 113 A C -2.347 175.060 177.584 -0.296 0.000 1.094 113 A CA -1.189 50.724 52.037 -0.206 0.000 0.718 113 A CB 1.658 20.590 19.000 -0.113 0.000 1.307 113 A HN 0.524 nan 8.150 nan 0.000 0.408 114 P HA 0.025 nan 4.420 nan 0.000 0.231 114 P C 0.546 177.825 177.300 -0.035 0.000 1.168 114 P CA 1.445 64.308 63.100 -0.396 0.000 0.779 114 P CB 0.128 31.633 31.700 -0.326 0.000 0.844 115 T N -4.285 110.242 114.554 -0.044 0.000 2.906 115 T HA 0.438 4.790 4.350 0.003 0.000 0.295 115 T C 1.059 175.750 174.700 -0.015 0.000 1.075 115 T CA -0.891 61.214 62.100 0.009 0.000 1.005 115 T CB 2.288 71.151 68.868 -0.009 0.000 1.136 115 T HN -0.208 nan 8.240 nan 0.000 0.498 116 R N 0.491 120.995 120.500 0.006 0.000 2.073 116 R HA -0.076 4.266 4.340 0.003 0.000 0.234 116 R C 2.016 178.300 176.300 -0.026 0.000 1.134 116 R CA 1.815 57.911 56.100 -0.006 0.000 0.952 116 R CB -0.373 29.934 30.300 0.012 0.000 0.850 116 R HN 0.684 nan 8.270 nan 0.000 0.433 117 E N 0.815 120.994 120.200 -0.035 0.000 2.085 117 E HA -0.196 4.156 4.350 0.003 0.000 0.194 117 E C 1.756 178.309 176.600 -0.077 0.000 0.994 117 E CA 0.871 57.237 56.400 -0.058 0.000 0.801 117 E CB -0.237 29.401 29.700 -0.105 0.000 0.743 117 E HN 0.110 nan 8.360 nan 0.000 0.453 118 L N 0.309 121.477 121.223 -0.092 0.000 2.056 118 L HA -0.006 4.336 4.340 0.003 0.000 0.207 118 L C 2.035 178.883 176.870 -0.036 0.000 1.078 118 L CA 1.998 56.793 54.840 -0.076 0.000 0.749 118 L CB -0.924 41.085 42.059 -0.083 0.000 0.901 118 L HN 0.109 nan 8.230 nan 0.000 0.433 119 A N -1.178 121.619 122.820 -0.039 0.000 1.940 119 A HA -0.153 4.169 4.320 0.003 0.000 0.219 119 A C 2.267 179.834 177.584 -0.029 0.000 1.176 119 A CA 2.009 54.027 52.037 -0.032 0.000 0.631 119 A CB -1.052 17.919 19.000 -0.049 0.000 0.814 119 A HN 0.311 nan 8.150 nan 0.000 0.446 120 V N -0.140 119.754 119.914 -0.034 0.000 2.453 120 V HA -0.268 3.854 4.120 0.003 0.000 0.247 120 V C 2.677 178.763 176.094 -0.012 0.000 1.048 120 V CA 2.159 64.442 62.300 -0.028 0.000 1.049 120 V CB -0.673 31.137 31.823 -0.021 0.000 0.672 120 V HN 0.786 nan 8.190 nan 0.000 0.457 121 Q N -0.137 119.656 119.800 -0.012 0.000 2.079 121 Q HA -0.186 4.156 4.340 0.003 0.000 0.200 121 Q C 2.250 178.253 176.000 0.005 0.000 0.974 121 Q CA 1.934 57.736 55.803 -0.001 0.000 0.840 121 Q CB -0.145 28.585 28.738 -0.013 0.000 0.898 121 Q HN 0.627 nan 8.270 nan 0.000 0.430 122 I N 0.773 121.354 120.570 0.020 0.000 2.179 122 I HA -0.323 3.849 4.170 0.003 0.000 0.242 122 I C 2.781 178.910 176.117 0.020 0.000 1.088 122 I CA 1.482 62.810 61.300 0.048 0.000 1.357 122 I CB -0.462 37.620 38.000 0.136 0.000 1.051 122 I HN 0.427 nan 8.210 nan 0.000 0.409 123 Q N 1.263 121.069 119.800 0.010 0.000 2.061 123 Q HA -0.249 4.092 4.340 0.003 0.000 0.204 123 Q C 2.162 178.151 176.000 -0.018 0.000 0.984 123 Q CA 1.557 57.360 55.803 -0.001 0.000 0.846 123 Q CB 0.078 28.807 28.738 -0.014 0.000 0.902 123 Q HN 0.325 nan 8.270 nan 0.000 0.421 124 K N -0.104 120.286 120.400 -0.018 0.000 2.063 124 K HA -0.108 4.214 4.320 0.003 0.000 0.208 124 K C 2.091 178.650 176.600 -0.068 0.000 1.048 124 K CA 1.308 57.581 56.287 -0.024 0.000 0.928 124 K CB -0.935 31.566 32.500 0.001 0.000 0.713 124 K HN 0.429 nan 8.250 nan 0.000 0.442 125 G N 1.445 110.194 108.800 -0.085 0.000 2.440 125 G HA2 -0.224 3.738 3.960 0.003 0.000 0.218 125 G HA3 -0.224 3.738 3.960 0.003 0.000 0.218 125 G C 1.722 176.456 174.900 -0.275 0.000 1.154 125 G CA 0.537 45.514 45.100 -0.206 0.000 0.767 125 G HN 0.173 nan 8.290 nan 0.000 0.552 126 L N -0.175 120.953 121.223 -0.158 0.000 2.083 126 L HA 0.003 4.345 4.340 0.003 0.000 0.209 126 L C 2.885 179.668 176.870 -0.145 0.000 1.083 126 L CA 0.568 55.327 54.840 -0.135 0.000 0.752 126 L CB -0.239 41.796 42.059 -0.040 0.000 0.899 126 L HN 0.204 nan 8.230 nan 0.000 0.433 127 L N -1.060 120.094 121.223 -0.115 0.000 2.093 127 L HA -0.160 4.182 4.340 0.003 0.000 0.208 127 L C 2.785 179.552 176.870 -0.171 0.000 1.085 127 L CA 0.968 55.746 54.840 -0.103 0.000 0.755 127 L CB -0.676 41.349 42.059 -0.056 0.000 0.904 127 L HN 0.232 nan 8.230 nan 0.000 0.435 128 A N 0.383 123.069 122.820 -0.224 0.000 1.841 128 A HA -0.140 4.182 4.320 0.003 0.000 0.214 128 A C 2.219 179.556 177.584 -0.412 0.000 1.195 128 A CA 1.283 53.152 52.037 -0.279 0.000 0.611 128 A CB -0.776 18.060 19.000 -0.273 0.000 0.835 128 A HN 0.309 nan 8.150 nan 0.000 0.443 129 L N -0.695 120.204 121.223 -0.540 0.000 2.079 129 L HA -0.124 4.218 4.340 0.003 0.000 0.210 129 L C 2.334 179.008 176.870 -0.326 0.000 1.081 129 L CA 1.095 55.638 54.840 -0.495 0.000 0.752 129 L CB -0.493 41.272 42.059 -0.491 0.000 0.896 129 L HN 0.515 nan 8.230 nan 0.000 0.433 130 G N -1.724 106.923 108.800 -0.256 0.000 3.371 130 G HA2 -0.101 3.861 3.960 0.003 0.000 0.248 130 G HA3 -0.101 3.861 3.960 0.003 0.000 0.248 130 G C 0.867 175.659 174.900 -0.179 0.000 1.161 130 G CA -0.080 44.913 45.100 -0.178 0.000 0.796 130 G HN 0.188 nan 8.290 nan 0.000 0.539 131 D N 0.647 120.872 120.400 -0.293 0.000 2.158 131 D HA -0.182 4.460 4.640 0.003 0.000 0.197 131 D C 1.305 177.459 176.300 -0.244 0.000 0.995 131 D CA 0.993 54.800 54.000 -0.322 0.000 0.846 131 D CB 0.037 40.535 40.800 -0.502 0.000 0.941 131 D HN 0.384 nan 8.370 nan 0.000 0.456 132 Y N -0.735 119.535 120.300 -0.050 0.000 2.511 132 Y HA 0.260 4.812 4.550 0.003 0.000 0.279 132 Y C 1.916 177.793 175.900 -0.039 0.000 1.157 132 Y CA 0.249 58.327 58.100 -0.037 0.000 1.300 132 Y CB -0.318 38.120 38.460 -0.037 0.000 1.052 132 Y HN 0.031 nan 8.280 nan 0.000 0.529 133 M N -0.809 118.822 119.600 0.053 0.000 2.441 133 M HA 0.069 4.551 4.480 0.003 0.000 0.244 133 M C 0.411 176.704 176.300 -0.011 0.000 1.122 133 M CA 0.242 55.543 55.300 0.001 0.000 1.041 133 M CB 0.025 32.592 32.600 -0.055 0.000 1.438 133 M HN 0.124 nan 8.290 nan 0.000 0.484 134 N N 1.230 119.937 118.700 0.013 0.000 2.725 134 N HA -0.144 4.598 4.740 0.003 0.000 0.251 134 N C -0.726 174.823 175.510 0.064 0.000 1.031 134 N CA 0.178 53.253 53.050 0.042 0.000 0.720 134 N CB -0.896 37.629 38.487 0.064 0.000 0.930 134 N HN 0.244 nan 8.380 nan 0.000 0.543 135 V N 0.718 120.646 119.914 0.023 0.000 2.775 135 V HA 0.290 4.412 4.120 0.003 0.000 0.299 135 V C 0.076 176.321 176.094 0.251 0.000 1.062 135 V CA -0.075 62.270 62.300 0.074 0.000 1.063 135 V CB 1.373 33.182 31.823 -0.022 0.000 0.994 135 V HN 0.272 nan 8.190 nan 0.000 0.483 136 Q N 5.120 125.249 119.800 0.548 0.000 2.368 136 Q HA 0.389 4.731 4.340 0.003 0.000 0.256 136 Q C -0.729 175.387 176.000 0.193 0.000 0.980 136 Q CA 0.002 55.956 55.803 0.251 0.000 0.887 136 Q CB 1.154 29.935 28.738 0.072 0.000 1.221 136 Q HN 0.807 nan 8.270 nan 0.000 0.458 137 C N 3.637 123.022 119.300 0.141 0.000 2.441 137 C HA 0.613 5.075 4.460 0.003 0.000 0.318 137 C C -0.922 174.160 174.990 0.153 0.000 1.222 137 C CA -0.409 58.684 59.018 0.126 0.000 1.474 137 C CB 0.769 28.557 27.740 0.081 0.000 2.125 137 C HN 0.935 nan 8.230 nan 0.000 0.479 138 H N 3.149 122.237 119.070 0.030 0.000 2.572 138 H HA 0.702 5.260 4.556 0.003 0.000 0.359 138 H C -0.313 175.024 175.328 0.015 0.000 1.134 138 H CA 0.187 56.246 56.048 0.018 0.000 1.187 138 H CB 1.861 31.632 29.762 0.016 0.000 1.597 138 H HN 0.902 nan 8.280 nan 0.000 0.524 139 A N 3.828 126.321 122.820 -0.545 0.000 2.260 139 A HA 0.351 4.673 4.320 0.003 0.000 0.312 139 A C -0.441 176.720 177.584 -0.706 0.000 1.321 139 A CA -0.516 51.262 52.037 -0.432 0.000 0.928 139 A CB -0.463 18.406 19.000 -0.217 0.000 1.158 139 A HN 0.771 nan 8.150 nan 0.000 0.542 140 C N 5.964 125.019 119.300 -0.408 0.000 2.135 140 C HA 0.634 5.096 4.460 0.003 0.000 0.345 140 C C 0.042 174.971 174.990 -0.102 0.000 1.067 140 C CA -0.478 58.405 59.018 -0.225 0.000 1.517 140 C CB -2.587 25.110 27.740 -0.071 0.000 1.923 140 C HN 0.664 nan 8.230 nan 0.000 0.466 141 I N 2.136 122.656 120.570 -0.082 0.000 2.934 141 I HA 0.837 5.009 4.170 0.003 0.000 0.306 141 I C 0.540 176.658 176.117 0.001 0.000 1.110 141 I CA -0.676 60.606 61.300 -0.029 0.000 1.019 141 I CB 1.469 39.449 38.000 -0.034 0.000 1.227 141 I HN 0.482 nan 8.210 nan 0.000 0.434 142 G N 1.127 109.939 108.800 0.020 0.000 2.606 142 G HA2 0.443 4.405 3.960 0.003 0.000 0.252 142 G HA3 0.443 4.405 3.960 0.003 0.000 0.252 142 G C 0.847 175.762 174.900 0.026 0.000 1.206 142 G CA -0.082 45.035 45.100 0.028 0.000 0.861 142 G HN 1.795 nan 8.290 nan 0.000 0.561 143 G N -1.058 107.758 108.800 0.027 0.000 2.179 143 G HA2 -0.136 3.826 3.960 0.003 0.000 0.260 143 G HA3 -0.136 3.826 3.960 0.003 0.000 0.260 143 G C 0.620 175.534 174.900 0.023 0.000 0.977 143 G CA 1.417 46.532 45.100 0.026 0.000 0.641 143 G HN 1.803 nan 8.290 nan 0.000 0.533 144 T N -1.764 112.804 114.554 0.023 0.000 2.945 144 T HA 0.588 4.940 4.350 0.003 0.000 0.286 144 T C 0.161 174.877 174.700 0.027 0.000 1.025 144 T CA -0.249 61.867 62.100 0.026 0.000 1.039 144 T CB 1.868 70.754 68.868 0.030 0.000 1.068 144 T HN 0.290 nan 8.240 nan 0.000 0.497 145 N N 1.580 120.296 118.700 0.027 0.000 2.429 145 N HA -0.031 4.710 4.740 0.003 0.000 0.271 145 N C 1.337 176.862 175.510 0.025 0.000 1.272 145 N CA 0.069 53.131 53.050 0.021 0.000 0.921 145 N CB 0.650 39.146 38.487 0.016 0.000 1.128 145 N HN 0.515 nan 8.380 nan 0.000 0.481 146 V N 4.483 124.407 119.914 0.017 0.000 2.332 146 V HA -0.224 3.898 4.120 0.003 0.000 0.248 146 V C 2.374 178.472 176.094 0.008 0.000 1.055 146 V CA 2.317 64.626 62.300 0.014 0.000 1.038 146 V CB -0.930 30.895 31.823 0.003 0.000 0.651 146 V HN 0.821 nan 8.190 nan 0.000 0.450 147 G N -0.304 108.496 108.800 0.001 0.000 2.418 147 G HA2 -0.309 3.653 3.960 0.003 0.000 0.217 147 G HA3 -0.309 3.653 3.960 0.003 0.000 0.217 147 G C 1.515 176.408 174.900 -0.013 0.000 1.158 147 G CA 1.035 46.131 45.100 -0.008 0.000 0.771 147 G HN 0.540 nan 8.290 nan 0.000 0.545 148 E N 0.983 121.180 120.200 -0.006 0.000 2.150 148 E HA -0.103 4.249 4.350 0.003 0.000 0.193 148 E C 1.989 178.573 176.600 -0.026 0.000 0.985 148 E CA 1.142 57.532 56.400 -0.017 0.000 0.814 148 E CB -0.475 29.224 29.700 -0.002 0.000 0.752 148 E HN 0.344 nan 8.360 nan 0.000 0.466 149 D N 0.068 120.484 120.400 0.026 0.000 2.097 149 D HA -0.143 4.499 4.640 0.003 0.000 0.195 149 D C 2.034 178.321 176.300 -0.021 0.000 0.989 149 D CA 1.300 55.353 54.000 0.088 0.000 0.827 149 D CB -0.093 40.789 40.800 0.136 0.000 0.966 149 D HN 0.318 nan 8.370 nan 0.000 0.456 150 I N 0.435 120.993 120.570 -0.019 0.000 2.286 150 I HA -0.210 3.961 4.170 0.003 0.000 0.248 150 I C 2.821 178.903 176.117 -0.059 0.000 1.115 150 I CA 0.582 61.861 61.300 -0.036 0.000 1.392 150 I CB -0.280 37.703 38.000 -0.028 0.000 1.065 150 I HN -0.004 nan 8.210 nan 0.000 0.418 151 R N 1.258 121.720 120.500 -0.064 0.000 2.083 151 R HA -0.182 4.160 4.340 0.003 0.000 0.237 151 R C 2.326 178.573 176.300 -0.087 0.000 1.137 151 R CA 1.377 57.440 56.100 -0.062 0.000 0.951 151 R CB 0.016 30.279 30.300 -0.062 0.000 0.851 151 R HN 0.194 nan 8.270 nan 0.000 0.434 152 K N 0.631 120.913 120.400 -0.196 0.000 2.057 152 K HA -0.146 4.176 4.320 0.003 0.000 0.207 152 K C 2.175 178.666 176.600 -0.182 0.000 1.049 152 K CA 1.174 57.285 56.287 -0.293 0.000 0.931 152 K CB -0.361 31.671 32.500 -0.779 0.000 0.714 152 K HN 0.293 nan 8.250 nan 0.000 0.440 153 L N 1.159 122.274 121.223 -0.179 0.000 2.083 153 L HA -0.195 4.147 4.340 0.003 0.000 0.209 153 L C 1.925 178.770 176.870 -0.042 0.000 1.083 153 L CA 1.061 55.856 54.840 -0.076 0.000 0.752 153 L CB -0.392 41.642 42.059 -0.041 0.000 0.899 153 L HN 0.111 nan 8.230 nan 0.000 0.433 154 D N -0.872 119.510 120.400 -0.029 0.000 2.144 154 D HA -0.219 4.423 4.640 0.003 0.000 0.200 154 D C 1.903 178.205 176.300 0.003 0.000 0.978 154 D CA 1.074 55.065 54.000 -0.016 0.000 0.833 154 D CB -0.118 40.677 40.800 -0.009 0.000 0.961 154 D HN 0.301 nan 8.370 nan 0.000 0.470 155 Y N 1.196 121.436 120.300 -0.099 0.000 2.333 155 Y HA 0.026 4.578 4.550 0.003 0.000 0.290 155 Y C 0.837 176.673 175.900 -0.107 0.000 1.144 155 Y CA 1.522 59.565 58.100 -0.094 0.000 1.228 155 Y CB 0.087 38.486 38.460 -0.102 0.000 0.985 155 Y HN 0.037 nan 8.280 nan 0.000 0.542 156 G N 1.808 110.550 108.800 -0.097 0.000 3.380 156 G HA2 -0.087 3.875 3.960 0.003 0.000 0.685 156 G HA3 -0.087 3.875 3.960 0.003 0.000 0.685 156 G C -1.455 173.337 174.900 -0.181 0.000 1.136 156 G CA -0.603 44.381 45.100 -0.193 0.000 1.011 156 G HN 0.213 nan 8.290 nan 0.000 0.471 157 Q N 1.386 121.113 119.800 -0.122 0.000 2.322 157 Q HA 0.451 4.792 4.340 0.003 0.000 0.265 157 Q C 1.133 177.073 176.000 -0.100 0.000 0.985 157 Q CA -0.736 55.016 55.803 -0.085 0.000 0.849 157 Q CB 1.372 30.136 28.738 0.042 0.000 1.274 157 Q HN 0.802 nan 8.270 nan 0.000 0.449 158 H N 0.103 119.193 119.070 0.033 0.000 2.353 158 H HA 0.010 4.568 4.556 0.003 0.000 0.300 158 H C 0.358 175.703 175.328 0.028 0.000 1.090 158 H CA 0.999 57.059 56.048 0.021 0.000 1.327 158 H CB 0.598 30.371 29.762 0.017 0.000 1.383 158 H HN 0.170 nan 8.280 nan 0.000 0.508 159 V N 0.792 120.803 119.914 0.162 0.000 2.789 159 V HA 0.313 4.435 4.120 0.003 0.000 0.311 159 V C -0.834 175.316 176.094 0.093 0.000 1.073 159 V CA -0.888 61.477 62.300 0.109 0.000 0.921 159 V CB 2.842 34.726 31.823 0.101 0.000 1.009 159 V HN -0.111 nan 8.190 nan 0.000 0.426 160 V N 3.158 123.113 119.914 0.068 0.000 2.444 160 V HA 0.833 4.955 4.120 0.003 0.000 0.294 160 V C 0.163 176.268 176.094 0.019 0.000 1.022 160 V CA -0.463 61.871 62.300 0.057 0.000 0.850 160 V CB 1.741 33.601 31.823 0.061 0.000 0.992 160 V HN 1.031 nan 8.190 nan 0.000 0.426 161 A N 3.536 126.352 122.820 -0.007 0.000 2.317 161 A HA 1.025 5.347 4.320 0.003 0.000 0.327 161 A C 0.225 177.773 177.584 -0.060 0.000 1.178 161 A CA 0.147 52.171 52.037 -0.021 0.000 0.817 161 A CB 1.581 20.581 19.000 -0.000 0.000 1.189 161 A HN 1.335 nan 8.150 nan 0.000 0.489 162 G N -0.156 108.611 108.800 -0.055 0.000 2.488 162 G HA2 0.621 4.583 3.960 0.003 0.000 0.301 162 G HA3 0.621 4.583 3.960 0.003 0.000 0.301 162 G C -0.594 174.279 174.900 -0.046 0.000 1.339 162 G CA 0.185 45.251 45.100 -0.058 0.000 0.803 162 G HN 1.252 nan 8.290 nan 0.000 0.482 163 T N -0.913 113.629 114.554 -0.020 0.000 2.929 163 T HA 0.595 4.946 4.350 0.003 0.000 0.284 163 T C -1.840 172.888 174.700 0.047 0.000 1.014 163 T CA -1.541 60.562 62.100 0.006 0.000 1.051 163 T CB 2.333 71.229 68.868 0.046 0.000 1.028 163 T HN 0.131 nan 8.240 nan 0.000 0.485 164 P HA -0.082 nan 4.420 nan 0.000 0.216 164 P C 1.846 179.240 177.300 0.155 0.000 1.153 164 P CA 1.438 64.611 63.100 0.122 0.000 0.858 164 P CB -0.355 31.462 31.700 0.196 0.000 0.789 165 G N 0.014 108.909 108.800 0.158 0.000 2.545 165 G HA2 -0.313 3.649 3.960 0.003 0.000 0.217 165 G HA3 -0.313 3.649 3.960 0.003 0.000 0.217 165 G C 1.835 176.808 174.900 0.121 0.000 1.218 165 G CA 1.233 46.417 45.100 0.140 0.000 0.787 165 G HN 0.174 nan 8.290 nan 0.000 0.571 166 R N 0.107 120.654 120.500 0.079 0.000 2.092 166 R HA 0.049 4.391 4.340 0.003 0.000 0.231 166 R C 2.621 178.945 176.300 0.040 0.000 1.119 166 R CA 1.365 57.492 56.100 0.046 0.000 0.970 166 R CB -0.954 29.363 30.300 0.028 0.000 0.864 166 R HN 0.243 nan 8.270 nan 0.000 0.440 167 V N 0.563 120.512 119.914 0.058 0.000 2.261 167 V HA -0.217 3.905 4.120 0.003 0.000 0.246 167 V C 2.048 178.181 176.094 0.064 0.000 1.047 167 V CA 2.049 64.379 62.300 0.051 0.000 1.015 167 V CB -0.723 31.131 31.823 0.053 0.000 0.642 167 V HN 0.318 nan 8.190 nan 0.000 0.446 168 F N 1.256 121.179 119.950 -0.045 0.000 2.171 168 F HA -0.197 4.332 4.527 0.003 0.000 0.300 168 F C 2.332 178.066 175.800 -0.110 0.000 1.090 168 F CA 2.006 59.957 58.000 -0.081 0.000 1.293 168 F CB -0.610 38.367 39.000 -0.038 0.000 1.013 168 F HN 0.299 nan 8.300 nan 0.000 0.486 169 D N -0.048 120.268 120.400 -0.140 0.000 2.092 169 D HA -0.205 4.437 4.640 0.003 0.000 0.193 169 D C 2.131 178.281 176.300 -0.250 0.000 0.994 169 D CA 1.647 55.509 54.000 -0.230 0.000 0.828 169 D CB 0.009 40.766 40.800 -0.071 0.000 0.963 169 D HN 0.215 nan 8.370 nan 0.000 0.450 170 M N 0.431 119.940 119.600 -0.152 0.000 2.213 170 M HA -0.086 4.396 4.480 0.003 0.000 0.263 170 M C 2.442 178.624 176.300 -0.197 0.000 1.062 170 M CA 0.650 55.873 55.300 -0.129 0.000 1.105 170 M CB -0.708 31.862 32.600 -0.051 0.000 1.385 170 M HN 0.174 nan 8.290 nan 0.000 0.417 171 I N 0.208 120.611 120.570 -0.278 0.000 2.193 171 I HA -0.286 3.885 4.170 0.003 0.000 0.240 171 I C 2.520 178.288 176.117 -0.581 0.000 1.084 171 I CA 1.120 62.193 61.300 -0.379 0.000 1.365 171 I CB -0.369 37.396 38.000 -0.393 0.000 1.064 171 I HN 0.319 nan 8.210 nan 0.000 0.410 172 R N 1.236 121.255 120.500 -0.801 0.000 2.237 172 R HA -0.075 4.267 4.340 0.003 0.000 0.219 172 R C 1.845 177.914 176.300 -0.385 0.000 1.080 172 R CA 1.024 56.678 56.100 -0.743 0.000 0.995 172 R CB -0.387 29.345 30.300 -0.947 0.000 0.875 172 R HN 0.265 nan 8.270 nan 0.000 0.462 173 R N 0.419 120.734 120.500 -0.307 0.000 2.317 173 R HA 0.245 4.587 4.340 0.003 0.000 0.208 173 R C 0.076 176.294 176.300 -0.136 0.000 0.914 173 R CA 0.014 56.005 56.100 -0.181 0.000 1.060 173 R CB 0.220 30.432 30.300 -0.147 0.000 1.015 173 R HN 0.191 nan 8.270 nan 0.000 0.498 174 R N -1.176 119.228 120.500 -0.160 0.000 3.872 174 R HA -0.174 4.167 4.340 0.003 0.000 0.341 174 R C 0.466 176.717 176.300 -0.082 0.000 1.172 174 R CA 0.624 56.660 56.100 -0.106 0.000 0.901 174 R CB -2.274 27.987 30.300 -0.065 0.000 1.422 174 R HN 0.149 nan 8.270 nan 0.000 0.523 175 S N 0.145 115.790 115.700 -0.092 0.000 2.388 175 S HA 0.021 4.493 4.470 0.003 0.000 0.223 175 S C 0.737 175.303 174.600 -0.055 0.000 1.034 175 S CA 0.343 58.505 58.200 -0.064 0.000 0.963 175 S CB 0.120 63.285 63.200 -0.058 0.000 0.827 175 S HN 0.262 nan 8.310 nan 0.000 0.481 176 L N 4.068 125.250 121.223 -0.067 0.000 2.261 176 L HA 0.390 4.732 4.340 0.003 0.000 0.289 176 L C -0.575 176.266 176.870 -0.048 0.000 1.059 176 L CA -0.299 54.513 54.840 -0.047 0.000 0.816 176 L CB 0.202 42.236 42.059 -0.041 0.000 1.191 176 L HN -0.090 nan 8.230 nan 0.000 0.431 177 R N 2.996 123.478 120.500 -0.030 0.000 2.254 177 R HA 0.333 4.675 4.340 0.003 0.000 0.318 177 R C 0.971 177.268 176.300 -0.005 0.000 1.031 177 R CA 0.275 56.364 56.100 -0.018 0.000 0.905 177 R CB 0.829 31.117 30.300 -0.020 0.000 1.050 177 R HN 0.755 nan 8.270 nan 0.000 0.456 178 T N -1.335 113.225 114.554 0.011 0.000 3.069 178 T HA 0.051 4.402 4.350 0.003 0.000 0.252 178 T C 1.527 176.233 174.700 0.011 0.000 1.053 178 T CA -0.236 61.874 62.100 0.017 0.000 0.964 178 T CB 0.203 69.095 68.868 0.040 0.000 1.005 178 T HN 0.528 nan 8.240 nan 0.000 0.532 179 R N 1.480 121.985 120.500 0.007 0.000 2.134 179 R HA -0.125 4.217 4.340 0.003 0.000 0.248 179 R C 2.118 178.419 176.300 0.001 0.000 1.143 179 R CA 1.984 58.085 56.100 0.002 0.000 0.957 179 R CB -0.719 29.581 30.300 -0.001 0.000 0.867 179 R HN 0.480 nan 8.270 nan 0.000 0.441 180 A N 0.274 123.096 122.820 0.003 0.000 2.307 180 A HA 0.234 4.556 4.320 0.003 0.000 0.218 180 A C 0.622 178.214 177.584 0.012 0.000 1.228 180 A CA -0.308 51.733 52.037 0.008 0.000 0.857 180 A CB 0.004 19.012 19.000 0.012 0.000 0.897 180 A HN 0.243 nan 8.150 nan 0.000 0.495 181 I N 1.097 121.672 120.570 0.008 0.000 2.505 181 I HA 0.003 4.175 4.170 0.003 0.000 0.287 181 I C 1.052 177.171 176.117 0.004 0.000 1.104 181 I CA 0.135 61.440 61.300 0.009 0.000 1.387 181 I CB 0.977 38.980 38.000 0.005 0.000 1.404 181 I HN 0.376 nan 8.210 nan 0.000 0.528 182 K N 5.579 125.986 120.400 0.012 0.000 2.373 182 K HA 0.377 4.699 4.320 0.003 0.000 0.200 182 K C 0.124 176.735 176.600 0.018 0.000 1.054 182 K CA 0.017 56.311 56.287 0.012 0.000 1.065 182 K CB 0.873 33.383 32.500 0.017 0.000 0.886 182 K HN 0.475 nan 8.250 nan 0.000 0.546 183 M N 2.025 121.637 119.600 0.020 0.000 2.267 183 M HA 0.314 4.796 4.480 0.003 0.000 0.289 183 M C -2.034 174.274 176.300 0.014 0.000 1.043 183 M CA -1.080 54.234 55.300 0.023 0.000 0.928 183 M CB 2.795 35.413 32.600 0.029 0.000 1.613 183 M HN 0.040 nan 8.290 nan 0.000 0.450 184 L N 5.429 126.664 121.223 0.020 0.000 2.319 184 L HA 0.731 5.073 4.340 0.003 0.000 0.281 184 L C -1.672 175.182 176.870 -0.026 0.000 1.005 184 L CA -0.425 54.420 54.840 0.009 0.000 0.828 184 L CB 1.578 43.674 42.059 0.062 0.000 1.227 184 L HN 0.464 nan 8.230 nan 0.000 0.415 185 V N 6.377 126.224 119.914 -0.110 0.000 2.495 185 V HA 0.460 4.582 4.120 0.003 0.000 0.298 185 V C -0.157 175.777 176.094 -0.267 0.000 1.031 185 V CA -0.544 61.620 62.300 -0.227 0.000 0.871 185 V CB 1.790 33.348 31.823 -0.443 0.000 0.988 185 V HN 0.595 nan 8.190 nan 0.000 0.432 186 L N 3.915 125.000 121.223 -0.229 0.000 2.301 186 L HA 0.474 4.816 4.340 0.003 0.000 0.278 186 L C -0.266 176.463 176.870 -0.234 0.000 1.022 186 L CA -0.426 54.286 54.840 -0.213 0.000 0.854 186 L CB 1.206 43.179 42.059 -0.145 0.000 1.226 186 L HN 0.568 nan 8.230 nan 0.000 0.429 187 D N 3.518 123.750 120.400 -0.280 0.000 2.341 187 D HA 0.042 4.684 4.640 0.003 0.000 0.245 187 D C 0.534 176.764 176.300 -0.117 0.000 1.106 187 D CA 0.355 54.257 54.000 -0.163 0.000 0.905 187 D CB 0.861 41.619 40.800 -0.069 0.000 1.202 187 D HN 0.410 nan 8.370 nan 0.000 0.426 188 E N 1.198 121.369 120.200 -0.048 0.000 2.476 188 E HA -0.266 4.086 4.350 0.003 0.000 0.251 188 E C 1.033 177.573 176.600 -0.100 0.000 1.130 188 E CA 0.746 57.096 56.400 -0.082 0.000 0.736 188 E CB -1.988 27.619 29.700 -0.155 0.000 1.298 188 E HN 0.532 nan 8.360 nan 0.000 0.400 189 A N 1.462 124.244 122.820 -0.063 0.000 1.909 189 A HA -0.345 3.977 4.320 0.003 0.000 0.221 189 A C 1.937 179.499 177.584 -0.037 0.000 1.223 189 A CA 2.539 54.543 52.037 -0.055 0.000 0.658 189 A CB -0.457 18.535 19.000 -0.013 0.000 0.831 189 A HN 0.529 nan 8.150 nan 0.000 0.462 190 D N -0.431 119.966 120.400 -0.005 0.000 2.149 190 D HA -0.210 4.432 4.640 0.003 0.000 0.198 190 D C 1.657 177.962 176.300 0.008 0.000 0.990 190 D CA 1.660 55.670 54.000 0.017 0.000 0.839 190 D CB -0.646 40.186 40.800 0.052 0.000 0.948 190 D HN 0.583 nan 8.370 nan 0.000 0.460 191 E N -0.003 120.179 120.200 -0.030 0.000 2.107 191 E HA -0.101 4.251 4.350 0.003 0.000 0.191 191 E C 2.115 178.716 176.600 0.002 0.000 0.982 191 E CA 0.846 57.243 56.400 -0.005 0.000 0.809 191 E CB -0.184 29.473 29.700 -0.071 0.000 0.756 191 E HN 0.086 nan 8.360 nan 0.000 0.459 192 M N -0.153 119.355 119.600 -0.153 0.000 2.374 192 M HA -0.004 4.478 4.480 0.003 0.000 0.264 192 M C 1.385 177.664 176.300 -0.035 0.000 1.067 192 M CA 1.032 56.197 55.300 -0.225 0.000 1.103 192 M CB -0.367 32.062 32.600 -0.285 0.000 1.402 192 M HN 0.175 nan 8.290 nan 0.000 0.444 193 L N -1.018 120.199 121.223 -0.010 0.000 2.728 193 L HA 0.144 4.486 4.340 0.003 0.000 0.238 193 L C 0.379 177.274 176.870 0.042 0.000 1.143 193 L CA -0.363 54.479 54.840 0.004 0.000 0.937 193 L CB -0.331 41.739 42.059 0.018 0.000 1.225 193 L HN 0.183 nan 8.230 nan 0.000 0.507 194 N N 0.414 119.162 118.700 0.079 0.000 2.434 194 N HA 0.109 4.851 4.740 0.003 0.000 0.266 194 N C 0.057 175.603 175.510 0.061 0.000 1.223 194 N CA -0.454 52.638 53.050 0.070 0.000 0.972 194 N CB 0.727 39.265 38.487 0.084 0.000 1.207 194 N HN -0.182 nan 8.380 nan 0.000 0.525 195 K N 0.551 120.968 120.400 0.027 0.000 2.430 195 K HA 0.216 4.538 4.320 0.003 0.000 0.280 195 K C 0.674 177.260 176.600 -0.023 0.000 1.063 195 K CA 1.250 57.537 56.287 -0.001 0.000 1.071 195 K CB -0.487 32.008 32.500 -0.008 0.000 0.899 195 K HN 0.652 nan 8.250 nan 0.000 0.473 196 G N 3.399 112.169 108.800 -0.050 0.000 2.541 196 G HA2 -0.233 3.728 3.960 0.003 0.000 0.201 196 G HA3 -0.233 3.728 3.960 0.003 0.000 0.201 196 G C 0.757 175.520 174.900 -0.228 0.000 1.026 196 G CA 0.058 45.066 45.100 -0.153 0.000 0.687 196 G HN 0.557 nan 8.290 nan 0.000 0.492 197 F N 0.853 120.779 119.950 -0.041 0.000 2.637 197 F HA 0.343 4.872 4.527 0.003 0.000 0.284 197 F C 2.386 178.145 175.800 -0.069 0.000 1.105 197 F CA 0.801 58.769 58.000 -0.052 0.000 1.356 197 F CB 0.295 39.264 39.000 -0.052 0.000 1.096 197 F HN 0.123 nan 8.300 nan 0.000 0.616 198 K N 1.203 121.674 120.400 0.118 0.000 2.034 198 K HA -0.310 4.012 4.320 0.003 0.000 0.214 198 K C 1.906 178.510 176.600 0.006 0.000 1.051 198 K CA 2.245 58.540 56.287 0.014 0.000 0.931 198 K CB -0.247 32.245 32.500 -0.014 0.000 0.715 198 K HN 0.265 nan 8.250 nan 0.000 0.446 199 E N 0.051 120.259 120.200 0.015 0.000 2.153 199 E HA -0.212 4.139 4.350 0.003 0.000 0.194 199 E C 2.073 178.672 176.600 -0.002 0.000 0.988 199 E CA 1.208 57.630 56.400 0.037 0.000 0.811 199 E CB 0.138 29.843 29.700 0.008 0.000 0.746 199 E HN 0.433 nan 8.360 nan 0.000 0.466 200 Q N -0.181 119.611 119.800 -0.013 0.000 2.119 200 Q HA -0.140 4.202 4.340 0.003 0.000 0.201 200 Q C 2.145 178.105 176.000 -0.067 0.000 0.972 200 Q CA 0.782 56.548 55.803 -0.061 0.000 0.847 200 Q CB 0.113 28.896 28.738 0.074 0.000 0.903 200 Q HN 0.356 nan 8.270 nan 0.000 0.433 201 I N -0.187 120.375 120.570 -0.013 0.000 2.286 201 I HA -0.242 3.930 4.170 0.003 0.000 0.245 201 I C 2.242 178.338 176.117 -0.034 0.000 1.104 201 I CA 1.265 62.534 61.300 -0.052 0.000 1.397 201 I CB -1.268 36.653 38.000 -0.131 0.000 1.072 201 I HN 0.223 nan 8.210 nan 0.000 0.417 202 Y N 2.562 122.762 120.300 -0.168 0.000 2.165 202 Y HA -0.279 4.273 4.550 0.003 0.000 0.286 202 Y C 2.250 178.122 175.900 -0.047 0.000 1.155 202 Y CA 1.651 59.671 58.100 -0.134 0.000 1.164 202 Y CB -0.498 37.878 38.460 -0.139 0.000 0.978 202 Y HN 0.212 nan 8.280 nan 0.000 0.513 203 D N -0.595 119.625 120.400 -0.301 0.000 2.123 203 D HA -0.173 4.469 4.640 0.003 0.000 0.196 203 D C 2.401 178.605 176.300 -0.160 0.000 0.992 203 D CA 1.730 55.433 54.000 -0.495 0.000 0.833 203 D CB -0.324 39.812 40.800 -1.107 0.000 0.954 203 D HN 0.332 nan 8.370 nan 0.000 0.455 204 V N 0.289 120.173 119.914 -0.049 0.000 2.379 204 V HA -0.231 3.890 4.120 0.003 0.000 0.245 204 V C 2.139 178.351 176.094 0.197 0.000 1.044 204 V CA 1.105 63.517 62.300 0.186 0.000 1.036 204 V CB -0.645 31.255 31.823 0.128 0.000 0.664 204 V HN 0.172 nan 8.190 nan 0.000 0.453 205 Y N 1.639 121.927 120.300 -0.020 0.000 2.114 205 Y HA -0.289 4.263 4.550 0.003 0.000 0.282 205 Y C 2.734 178.624 175.900 -0.018 0.000 1.165 205 Y CA 1.857 59.947 58.100 -0.017 0.000 1.148 205 Y CB -0.185 38.257 38.460 -0.030 0.000 0.972 205 Y HN 0.106 nan 8.280 nan 0.000 0.504 206 R N -1.202 119.323 120.500 0.043 0.000 2.170 206 R HA -0.228 4.114 4.340 0.003 0.000 0.242 206 R C 1.408 177.594 176.300 -0.189 0.000 1.145 206 R CA 1.718 57.746 56.100 -0.120 0.000 0.984 206 R CB -0.695 29.440 30.300 -0.274 0.000 0.869 206 R HN 0.473 nan 8.270 nan 0.000 0.455 207 Y N 0.295 120.568 120.300 -0.045 0.000 2.466 207 Y HA 0.179 4.730 4.550 0.003 0.000 0.272 207 Y C 0.905 176.765 175.900 -0.067 0.000 1.169 207 Y CA -0.100 57.981 58.100 -0.031 0.000 1.285 207 Y CB 0.326 38.799 38.460 0.022 0.000 1.078 207 Y HN -0.108 nan 8.280 nan 0.000 0.523 208 L N 0.889 122.100 121.223 -0.020 0.000 2.399 208 L HA 0.339 4.681 4.340 0.003 0.000 0.265 208 L C -2.052 174.746 176.870 -0.120 0.000 1.089 208 L CA -2.258 52.535 54.840 -0.078 0.000 0.802 208 L CB 0.424 42.390 42.059 -0.155 0.000 1.180 208 L HN -0.144 nan 8.230 nan 0.000 0.454 209 P HA 0.029 nan 4.420 nan 0.000 0.269 209 P C -1.908 175.331 177.300 -0.101 0.000 1.217 209 P CA -0.893 62.165 63.100 -0.070 0.000 0.783 209 P CB -0.019 31.658 31.700 -0.039 0.000 0.898 210 P HA -0.167 nan 4.420 nan 0.000 0.216 210 P C 0.481 177.759 177.300 -0.037 0.000 1.150 210 P CA 1.632 64.697 63.100 -0.059 0.000 0.837 210 P CB -0.158 31.525 31.700 -0.028 0.000 0.786 211 A N -0.480 122.326 122.820 -0.024 0.000 2.684 211 A HA 0.250 4.572 4.320 0.003 0.000 0.288 211 A C 0.481 178.066 177.584 0.001 0.000 1.337 211 A CA -0.173 51.864 52.037 -0.001 0.000 0.946 211 A CB -1.020 17.984 19.000 0.006 0.000 1.093 211 A HN 0.050 nan 8.150 nan 0.000 0.543 212 T N 1.724 116.263 114.554 -0.024 0.000 2.829 212 T HA 0.086 4.438 4.350 0.003 0.000 0.293 212 T C 0.322 175.048 174.700 0.043 0.000 0.970 212 T CA 0.369 62.462 62.100 -0.012 0.000 1.168 212 T CB 0.301 69.127 68.868 -0.069 0.000 0.911 212 T HN 0.664 nan 8.240 nan 0.000 0.535 213 Q N 3.064 122.892 119.800 0.047 0.000 2.332 213 Q HA 0.298 4.640 4.340 0.003 0.000 0.263 213 Q C -1.109 174.944 176.000 0.089 0.000 0.979 213 Q CA -0.300 55.542 55.803 0.065 0.000 0.885 213 Q CB 0.566 29.333 28.738 0.049 0.000 1.218 213 Q HN 0.436 nan 8.270 nan 0.000 0.405 214 V N 4.590 124.575 119.914 0.117 0.000 2.495 214 V HA 0.439 4.561 4.120 0.003 0.000 0.298 214 V C -0.639 175.513 176.094 0.096 0.000 1.031 214 V CA -0.716 61.671 62.300 0.145 0.000 0.871 214 V CB 1.903 33.890 31.823 0.273 0.000 0.988 214 V HN 0.631 nan 8.190 nan 0.000 0.432 215 V N 6.080 126.029 119.914 0.058 0.000 2.483 215 V HA 0.510 4.632 4.120 0.003 0.000 0.297 215 V C -0.792 175.301 176.094 -0.002 0.000 1.027 215 V CA -0.579 61.737 62.300 0.027 0.000 0.855 215 V CB 1.672 33.499 31.823 0.007 0.000 0.995 215 V HN 0.562 nan 8.190 nan 0.000 0.424 216 L N 6.214 127.450 121.223 0.022 0.000 2.307 216 L HA 0.640 4.982 4.340 0.003 0.000 0.284 216 L C -0.356 176.522 176.870 0.014 0.000 1.023 216 L CA -0.134 54.713 54.840 0.012 0.000 0.810 216 L CB 1.595 43.681 42.059 0.044 0.000 1.231 216 L HN 0.391 nan 8.230 nan 0.000 0.423 217 I N 1.940 122.513 120.570 0.005 0.000 2.569 217 I HA 0.689 4.861 4.170 0.003 0.000 0.290 217 I C -0.289 175.871 176.117 0.072 0.000 1.088 217 I CA -0.276 61.065 61.300 0.068 0.000 1.047 217 I CB 1.835 39.926 38.000 0.152 0.000 1.237 217 I HN 0.610 nan 8.210 nan 0.000 0.421 218 S N 2.601 118.359 115.700 0.096 0.000 2.622 218 S HA 0.566 5.038 4.470 0.003 0.000 0.275 218 S C 0.203 174.879 174.600 0.127 0.000 1.112 218 S CA 0.272 58.547 58.200 0.125 0.000 0.837 218 S CB 1.471 64.736 63.200 0.108 0.000 1.082 218 S HN 0.761 nan 8.310 nan 0.000 0.456 219 A N 1.455 124.376 122.820 0.169 0.000 2.067 219 A HA 0.319 4.641 4.320 0.003 0.000 0.217 219 A C 0.984 178.592 177.584 0.040 0.000 1.156 219 A CA 1.553 53.619 52.037 0.048 0.000 0.683 219 A CB -0.570 18.375 19.000 -0.091 0.000 0.808 219 A HN 1.386 nan 8.150 nan 0.000 0.455 220 T N -2.044 112.598 114.554 0.146 0.000 2.841 220 T HA 0.668 5.020 4.350 0.003 0.000 0.285 220 T C -0.833 173.954 174.700 0.144 0.000 0.991 220 T CA -0.500 61.698 62.100 0.164 0.000 0.966 220 T CB 1.223 70.240 68.868 0.248 0.000 0.962 220 T HN 0.073 nan 8.240 nan 0.000 0.438 221 L N 3.741 125.027 121.223 0.106 0.000 2.462 221 L HA 0.386 4.728 4.340 0.003 0.000 0.255 221 L C -2.542 174.361 176.870 0.056 0.000 1.076 221 L CA -1.989 52.882 54.840 0.051 0.000 0.920 221 L CB 1.444 43.499 42.059 -0.006 0.000 1.214 221 L HN 0.439 nan 8.230 nan 0.000 0.472 222 P HA -0.059 nan 4.420 nan 0.000 0.267 222 P C 0.697 178.048 177.300 0.085 0.000 1.201 222 P CA -0.029 63.143 63.100 0.121 0.000 0.775 222 P CB 0.600 32.365 31.700 0.110 0.000 0.854 223 H N 3.078 122.186 119.070 0.062 0.000 2.352 223 H HA -0.169 4.388 4.556 0.003 0.000 0.299 223 H C 1.499 176.850 175.328 0.039 0.000 1.097 223 H CA 2.296 58.384 56.048 0.067 0.000 1.311 223 H CB 0.131 29.978 29.762 0.142 0.000 1.377 223 H HN 0.603 nan 8.280 nan 0.000 0.504 224 E N -0.043 120.288 120.200 0.217 0.000 2.204 224 E HA -0.120 4.232 4.350 0.003 0.000 0.195 224 E C 2.037 178.665 176.600 0.046 0.000 0.990 224 E CA 0.854 57.342 56.400 0.146 0.000 0.821 224 E CB -0.086 29.680 29.700 0.110 0.000 0.750 224 E HN 0.335 nan 8.360 nan 0.000 0.477 225 I N 1.453 122.026 120.570 0.004 0.000 2.286 225 I HA -0.152 4.020 4.170 0.003 0.000 0.245 225 I C 2.505 178.545 176.117 -0.128 0.000 1.104 225 I CA 0.854 62.139 61.300 -0.024 0.000 1.397 225 I CB -0.851 37.145 38.000 -0.007 0.000 1.072 225 I HN 0.215 nan 8.210 nan 0.000 0.417 226 L N 0.466 121.515 121.223 -0.291 0.000 2.131 226 L HA -0.188 4.153 4.340 0.003 0.000 0.210 226 L C 2.340 178.901 176.870 -0.515 0.000 1.092 226 L CA 1.197 55.654 54.840 -0.638 0.000 0.759 226 L CB -0.536 40.752 42.059 -1.285 0.000 0.903 226 L HN 0.296 nan 8.230 nan 0.000 0.435 227 E N 0.327 120.408 120.200 -0.199 0.000 2.204 227 E HA -0.214 4.138 4.350 0.003 0.000 0.194 227 E C 2.074 178.676 176.600 0.004 0.000 0.989 227 E CA 1.313 57.744 56.400 0.052 0.000 0.824 227 E CB -0.088 29.709 29.700 0.162 0.000 0.756 227 E HN 0.634 nan 8.360 nan 0.000 0.477 228 M N -1.019 118.555 119.600 -0.042 0.000 2.495 228 M HA 0.204 4.685 4.480 0.003 0.000 0.237 228 M C 1.409 177.608 176.300 -0.168 0.000 1.131 228 M CA 0.572 55.852 55.300 -0.033 0.000 1.032 228 M CB 0.085 32.714 32.600 0.048 0.000 1.513 228 M HN -0.245 nan 8.290 nan 0.000 0.488 229 T N 2.869 117.248 114.554 -0.291 0.000 2.737 229 T HA -0.162 4.190 4.350 0.003 0.000 0.269 229 T C 1.587 175.876 174.700 -0.686 0.000 1.040 229 T CA 2.197 63.926 62.100 -0.618 0.000 1.142 229 T CB -0.714 67.913 68.868 -0.401 0.000 0.861 229 T HN 0.723 nan 8.240 nan 0.000 0.456 230 N N 1.684 120.186 118.700 -0.330 0.000 2.585 230 N HA -0.117 4.625 4.740 0.003 0.000 0.188 230 N C 1.165 176.552 175.510 -0.205 0.000 1.102 230 N CA 0.855 53.772 53.050 -0.221 0.000 0.920 230 N CB -0.318 38.114 38.487 -0.092 0.000 0.963 230 N HN 0.388 nan 8.380 nan 0.000 0.447 231 K N -0.516 119.732 120.400 -0.253 0.000 2.365 231 K HA 0.057 4.379 4.320 0.003 0.000 0.197 231 K C 0.182 176.785 176.600 0.005 0.000 1.042 231 K CA 0.743 56.985 56.287 -0.074 0.000 0.987 231 K CB -0.031 32.489 32.500 0.032 0.000 0.779 231 K HN 0.485 nan 8.250 nan 0.000 0.484 232 F N -2.284 117.607 119.950 -0.098 0.000 2.974 232 F HA 0.432 4.960 4.527 0.003 0.000 0.357 232 F C -0.161 175.652 175.800 0.022 0.000 1.114 232 F CA -0.932 56.995 58.000 -0.121 0.000 1.099 232 F CB 0.106 38.828 39.000 -0.464 0.000 1.205 232 F HN -0.295 nan 8.300 nan 0.000 0.535 233 M N 2.054 121.487 119.600 -0.278 0.000 2.464 233 M HA 0.498 4.980 4.480 0.003 0.000 0.308 233 M C -0.819 175.430 176.300 -0.084 0.000 1.127 233 M CA -0.725 54.497 55.300 -0.129 0.000 0.913 233 M CB 2.609 35.060 32.600 -0.248 0.000 1.689 233 M HN 0.165 nan 8.290 nan 0.000 0.445 234 T N -2.217 112.330 114.554 -0.012 0.000 2.779 234 T HA 0.336 4.688 4.350 0.003 0.000 0.280 234 T C -0.107 174.591 174.700 -0.004 0.000 0.987 234 T CA -0.641 61.456 62.100 -0.005 0.000 0.966 234 T CB 1.132 70.013 68.868 0.022 0.000 0.933 234 T HN 0.814 nan 8.240 nan 0.000 0.442 235 D N 3.208 123.602 120.400 -0.009 0.000 2.755 235 D HA -0.109 4.532 4.640 0.003 0.000 0.227 235 D C -1.927 174.374 176.300 0.002 0.000 1.211 235 D CA 0.234 54.234 54.000 0.000 0.000 0.663 235 D CB -0.278 40.526 40.800 0.007 0.000 0.983 235 D HN 0.558 nan 8.370 nan 0.000 0.407 236 P HA 0.135 nan 4.420 nan 0.000 0.274 236 P C 0.211 177.516 177.300 0.008 0.000 1.231 236 P CA -0.622 62.474 63.100 -0.005 0.000 0.790 236 P CB 0.768 32.447 31.700 -0.034 0.000 0.951 237 I N 3.077 123.655 120.570 0.014 0.000 2.428 237 I HA 0.234 4.406 4.170 0.003 0.000 0.289 237 I C 1.216 177.343 176.117 0.017 0.000 1.019 237 I CA -0.283 61.028 61.300 0.020 0.000 1.351 237 I CB 0.384 38.398 38.000 0.023 0.000 1.412 237 I HN 0.329 nan 8.210 nan 0.000 0.513 238 R N 6.830 127.343 120.500 0.023 0.000 2.562 238 R HA 0.706 5.048 4.340 0.003 0.000 0.298 238 R C -0.949 175.366 176.300 0.024 0.000 0.961 238 R CA -0.748 55.363 56.100 0.019 0.000 0.881 238 R CB 2.312 32.630 30.300 0.031 0.000 1.159 238 R HN 0.472 nan 8.270 nan 0.000 0.450 239 I N 5.034 125.616 120.570 0.020 0.000 2.493 239 I HA 0.288 4.460 4.170 0.003 0.000 0.279 239 I C -0.619 175.511 176.117 0.021 0.000 1.045 239 I CA -0.353 60.961 61.300 0.023 0.000 1.106 239 I CB 1.069 39.084 38.000 0.025 0.000 1.216 239 I HN 0.323 nan 8.210 nan 0.000 0.459 240 L N 5.712 126.949 121.223 0.024 0.000 2.304 240 L HA 0.755 5.097 4.340 0.003 0.000 0.268 240 L C -0.569 176.316 176.870 0.024 0.000 1.010 240 L CA -1.274 53.581 54.840 0.024 0.000 0.813 240 L CB 2.226 44.305 42.059 0.033 0.000 1.315 240 L HN 0.127 nan 8.230 nan 0.000 0.445 241 V N 0.711 120.641 119.914 0.026 0.000 2.525 241 V HA 0.284 4.406 4.120 0.003 0.000 0.299 241 V C -0.196 175.915 176.094 0.030 0.000 1.034 241 V CA -1.017 61.296 62.300 0.022 0.000 0.863 241 V CB 1.751 33.583 31.823 0.015 0.000 0.999 241 V HN 0.622 nan 8.190 nan 0.000 0.423 242 K N 3.093 123.506 120.400 0.022 0.000 2.380 242 K HA 0.118 4.440 4.320 0.003 0.000 0.267 242 K C 1.386 177.995 176.600 0.015 0.000 0.990 242 K CA -0.252 56.043 56.287 0.014 0.000 0.946 242 K CB 0.907 33.407 32.500 0.000 0.000 0.937 242 K HN 0.748 nan 8.250 nan 0.000 0.491 243 R N 1.189 121.679 120.500 -0.016 0.000 2.152 243 R HA -0.144 4.198 4.340 0.003 0.000 0.232 243 R C 0.695 177.032 176.300 0.063 0.000 1.117 243 R CA 1.885 57.994 56.100 0.014 0.000 0.981 243 R CB -0.311 29.802 30.300 -0.312 0.000 0.870 243 R HN 0.640 nan 8.270 nan 0.000 0.451 244 D N 0.489 120.877 120.400 -0.020 0.000 2.319 244 D HA -0.055 4.587 4.640 0.003 0.000 0.230 244 D C 0.393 176.704 176.300 0.017 0.000 1.094 244 D CA 0.273 54.276 54.000 0.005 0.000 0.856 244 D CB 0.212 40.991 40.800 -0.034 0.000 0.915 244 D HN 0.541 nan 8.370 nan 0.000 0.517 245 E N -0.805 119.406 120.200 0.018 0.000 2.676 245 E HA 0.129 4.481 4.350 0.003 0.000 0.222 245 E C 0.992 177.589 176.600 -0.005 0.000 0.968 245 E CA -0.166 56.236 56.400 0.002 0.000 1.090 245 E CB 0.595 30.293 29.700 -0.003 0.000 1.066 245 E HN 0.028 nan 8.360 nan 0.000 0.496 246 L N 1.155 122.383 121.223 0.007 0.000 2.202 246 L HA 0.078 4.420 4.340 0.003 0.000 0.205 246 L C 1.156 177.967 176.870 -0.097 0.000 1.083 246 L CA 1.207 56.026 54.840 -0.035 0.000 0.790 246 L CB 0.070 42.124 42.059 -0.007 0.000 0.942 246 L HN -0.001 nan 8.230 nan 0.000 0.452 247 T N -0.803 113.691 114.554 -0.100 0.000 2.926 247 T HA 0.258 4.610 4.350 0.003 0.000 0.307 247 T C 0.234 174.888 174.700 -0.076 0.000 1.059 247 T CA -0.593 61.438 62.100 -0.116 0.000 1.122 247 T CB 0.297 69.123 68.868 -0.070 0.000 0.972 247 T HN 0.117 nan 8.240 nan 0.000 0.545 248 L N 2.656 123.831 121.223 -0.080 0.000 2.367 248 L HA 0.221 4.563 4.340 0.003 0.000 0.275 248 L C 1.532 178.373 176.870 -0.047 0.000 1.129 248 L CA -0.533 54.268 54.840 -0.064 0.000 0.839 248 L CB 0.620 42.641 42.059 -0.064 0.000 1.133 248 L HN 0.791 nan 8.230 nan 0.000 0.453 249 E N 2.286 122.460 120.200 -0.043 0.000 2.153 249 E HA -0.124 4.228 4.350 0.003 0.000 0.194 249 E C 1.943 178.525 176.600 -0.029 0.000 0.988 249 E CA 1.243 57.623 56.400 -0.033 0.000 0.811 249 E CB 0.004 29.685 29.700 -0.032 0.000 0.746 249 E HN 0.876 nan 8.360 nan 0.000 0.466 250 G N -0.027 108.754 108.800 -0.031 0.000 2.598 250 G HA2 -0.053 3.909 3.960 0.003 0.000 0.215 250 G HA3 -0.053 3.909 3.960 0.003 0.000 0.215 250 G C 0.467 175.362 174.900 -0.008 0.000 1.131 250 G CA -0.009 45.079 45.100 -0.019 0.000 0.785 250 G HN 0.138 nan 8.290 nan 0.000 0.539 251 I N 1.606 122.165 120.570 -0.018 0.000 2.330 251 I HA 0.233 4.405 4.170 0.003 0.000 0.286 251 I C -0.473 175.627 176.117 -0.027 0.000 1.025 251 I CA -0.839 60.456 61.300 -0.009 0.000 1.197 251 I CB 1.477 39.465 38.000 -0.019 0.000 1.358 251 I HN -0.205 nan 8.210 nan 0.000 0.467 252 K N 6.771 127.159 120.400 -0.019 0.000 2.297 252 K HA 0.344 4.666 4.320 0.003 0.000 0.286 252 K C -0.413 176.062 176.600 -0.208 0.000 1.053 252 K CA -0.251 55.956 56.287 -0.133 0.000 0.940 252 K CB 1.145 33.617 32.500 -0.048 0.000 1.019 252 K HN 0.560 nan 8.250 nan 0.000 0.475 253 Q N 2.233 121.813 119.800 -0.368 0.000 2.309 253 Q HA 0.597 4.939 4.340 0.003 0.000 0.264 253 Q C -0.754 174.939 176.000 -0.512 0.000 1.008 253 Q CA -0.574 55.103 55.803 -0.210 0.000 0.853 253 Q CB 1.376 30.135 28.738 0.035 0.000 1.314 253 Q HN 0.348 nan 8.270 nan 0.000 0.448 254 F N 0.756 120.798 119.950 0.154 0.000 2.692 254 F HA 0.683 5.212 4.527 0.003 0.000 0.320 254 F C -0.793 175.147 175.800 0.233 0.000 1.123 254 F CA -1.100 56.966 58.000 0.109 0.000 0.961 254 F CB 1.414 40.427 39.000 0.020 0.000 1.383 254 F HN 0.533 nan 8.300 nan 0.000 0.483 255 F N -1.024 119.134 119.950 0.348 0.000 2.613 255 F HA 0.878 5.406 4.527 0.002 0.000 0.310 255 F C -2.033 173.909 175.800 0.238 0.000 1.085 255 F CA -1.526 56.636 58.000 0.270 0.000 0.945 255 F CB 1.113 40.227 39.000 0.190 0.000 1.298 255 F HN 0.193 nan 8.300 nan 0.000 0.455 256 V N 2.670 122.855 119.914 0.452 0.000 2.407 256 V HA 0.761 4.883 4.120 0.003 0.000 0.291 256 V C -0.075 176.212 176.094 0.323 0.000 1.018 256 V CA -0.770 61.679 62.300 0.247 0.000 0.842 256 V CB 1.164 33.054 31.823 0.111 0.000 0.996 256 V HN 1.188 nan 8.190 nan 0.000 0.426 257 A N 5.240 128.261 122.820 0.335 0.000 2.320 257 A HA 0.762 5.084 4.320 0.003 0.000 0.287 257 A C -0.188 177.502 177.584 0.177 0.000 1.181 257 A CA -0.343 51.854 52.037 0.266 0.000 0.831 257 A CB 0.732 19.910 19.000 0.297 0.000 1.102 257 A HN 1.392 nan 8.150 nan 0.000 0.513 258 V N 0.818 120.799 119.914 0.111 0.000 2.656 258 V HA 0.500 4.622 4.120 0.003 0.000 0.307 258 V C 0.427 176.440 176.094 -0.134 0.000 1.051 258 V CA -0.554 61.818 62.300 0.119 0.000 0.893 258 V CB 1.489 33.362 31.823 0.084 0.000 0.999 258 V HN 0.932 nan 8.190 nan 0.000 0.426 259 E N 2.103 122.022 120.200 -0.469 0.000 2.216 259 E HA 0.063 4.415 4.350 0.003 0.000 0.192 259 E C 0.828 176.994 176.600 -0.723 0.000 0.988 259 E CA 0.614 56.631 56.400 -0.638 0.000 0.834 259 E CB 0.395 29.621 29.700 -0.791 0.000 0.772 259 E HN 0.682 nan 8.360 nan 0.000 0.479 260 R N 0.344 120.219 120.500 -1.041 0.000 2.744 260 R HA 0.060 4.402 4.340 0.003 0.000 0.279 260 R C 0.409 176.511 176.300 -0.331 0.000 0.977 260 R CA -0.296 55.400 56.100 -0.674 0.000 0.906 260 R CB 1.385 31.196 30.300 -0.815 0.000 1.197 260 R HN -0.187 nan 8.270 nan 0.000 0.463 261 E N 1.792 121.909 120.200 -0.138 0.000 2.209 261 E HA -0.240 4.112 4.350 0.003 0.000 0.196 261 E C 1.072 177.763 176.600 0.152 0.000 0.993 261 E CA 1.905 58.314 56.400 0.014 0.000 0.819 261 E CB 0.185 29.905 29.700 0.032 0.000 0.745 261 E HN 0.621 nan 8.360 nan 0.000 0.477 262 E N -0.692 119.602 120.200 0.157 0.000 2.106 262 E HA -0.138 4.214 4.350 0.003 0.000 0.192 262 E C 1.155 178.036 176.600 0.468 0.000 0.984 262 E CA 1.391 57.993 56.400 0.337 0.000 0.806 262 E CB -0.465 29.424 29.700 0.315 0.000 0.750 262 E HN 0.402 nan 8.360 nan 0.000 0.458 263 W N 1.218 122.568 121.300 0.084 0.000 2.538 263 W HA -0.008 4.653 4.660 0.002 0.000 0.254 263 W C 1.708 178.179 176.519 -0.080 0.000 1.249 263 W CA 0.527 57.879 57.345 0.012 0.000 1.253 263 W CB -0.449 28.990 29.460 -0.035 0.000 1.130 263 W HN 0.180 nan 8.180 nan 0.000 0.618 264 K N -0.819 119.668 120.400 0.144 0.000 2.062 264 K HA -0.146 4.176 4.320 0.003 0.000 0.205 264 K C 1.970 178.686 176.600 0.193 0.000 1.051 264 K CA 1.259 57.456 56.287 -0.149 0.000 0.941 264 K CB -0.794 31.557 32.500 -0.247 0.000 0.719 264 K HN -0.004 nan 8.250 nan 0.000 0.440 265 F N 2.943 123.092 119.950 0.332 0.000 2.134 265 F HA -0.245 4.283 4.527 0.003 0.000 0.299 265 F C 1.712 177.618 175.800 0.176 0.000 1.097 265 F CA 1.618 59.822 58.000 0.340 0.000 1.264 265 F CB -0.147 39.016 39.000 0.273 0.000 1.001 265 F HN 0.043 nan 8.300 nan 0.000 0.479 266 D N -0.444 120.056 120.400 0.166 0.000 2.092 266 D HA -0.173 4.469 4.640 0.003 0.000 0.193 266 D C 2.269 178.514 176.300 -0.092 0.000 0.994 266 D CA 2.222 56.227 54.000 0.007 0.000 0.828 266 D CB -0.809 40.012 40.800 0.035 0.000 0.963 266 D HN 0.271 nan 8.370 nan 0.000 0.450 267 T N 1.717 116.210 114.554 -0.101 0.000 2.684 267 T HA -0.179 4.173 4.350 0.003 0.000 0.267 267 T C 2.009 176.691 174.700 -0.030 0.000 1.036 267 T CA 0.763 62.780 62.100 -0.138 0.000 1.148 267 T CB -0.487 68.162 68.868 -0.364 0.000 0.863 267 T HN 0.028 nan 8.240 nan 0.000 0.436 268 L N 0.882 122.149 121.223 0.074 0.000 2.013 268 L HA -0.119 4.223 4.340 0.003 0.000 0.212 268 L C 2.562 179.349 176.870 -0.138 0.000 1.073 268 L CA 1.624 56.555 54.840 0.153 0.000 0.753 268 L CB -0.942 41.268 42.059 0.251 0.000 0.890 268 L HN 0.339 nan 8.230 nan 0.000 0.432 269 C N -0.125 118.971 119.300 -0.339 0.000 2.413 269 C HA -0.176 4.286 4.460 0.003 0.000 0.276 269 C C 2.381 177.266 174.990 -0.174 0.000 1.236 269 C CA 0.999 59.742 59.018 -0.458 0.000 1.735 269 C CB -1.167 26.361 27.740 -0.354 0.000 2.031 269 C HN 0.610 nan 8.230 nan 0.000 0.474 270 D N 0.554 120.904 120.400 -0.083 0.000 2.178 270 D HA -0.080 4.561 4.640 0.003 0.000 0.201 270 D C 1.777 178.072 176.300 -0.008 0.000 0.980 270 D CA 1.097 55.083 54.000 -0.023 0.000 0.842 270 D CB -0.290 40.488 40.800 -0.037 0.000 0.948 270 D HN 0.318 nan 8.370 nan 0.000 0.472 271 L N -0.167 121.048 121.223 -0.012 0.000 2.341 271 L HA -0.046 4.296 4.340 0.003 0.000 0.214 271 L C 2.027 178.878 176.870 -0.031 0.000 1.115 271 L CA 0.526 55.362 54.840 -0.007 0.000 0.820 271 L CB -0.864 41.217 42.059 0.036 0.000 0.944 271 L HN 0.031 nan 8.230 nan 0.000 0.452 272 Y N 1.257 121.451 120.300 -0.176 0.000 2.069 272 Y HA -0.366 4.186 4.550 0.003 0.000 0.278 272 Y C 2.312 178.168 175.900 -0.073 0.000 1.175 272 Y CA 2.127 60.102 58.100 -0.208 0.000 1.134 272 Y CB -0.157 38.005 38.460 -0.496 0.000 0.965 272 Y HN 0.328 nan 8.280 nan 0.000 0.498 273 D N -0.808 119.652 120.400 0.101 0.000 2.106 273 D HA -0.180 4.462 4.640 0.003 0.000 0.191 273 D C 1.664 177.928 176.300 -0.060 0.000 0.997 273 D CA 2.297 56.336 54.000 0.066 0.000 0.834 273 D CB -0.797 40.072 40.800 0.114 0.000 0.956 273 D HN 0.505 nan 8.370 nan 0.000 0.448 274 T N -1.191 113.327 114.554 -0.061 0.000 3.330 274 T HA 0.274 4.626 4.350 0.003 0.000 0.249 274 T C 1.293 175.930 174.700 -0.105 0.000 0.980 274 T CA -0.222 61.836 62.100 -0.070 0.000 0.920 274 T CB -0.243 68.596 68.868 -0.049 0.000 1.065 274 T HN 0.105 nan 8.240 nan 0.000 0.588 275 L N 0.269 121.383 121.223 -0.183 0.000 2.840 275 L HA 0.227 4.569 4.340 0.003 0.000 0.249 275 L C 2.112 178.829 176.870 -0.255 0.000 1.119 275 L CA 0.473 55.188 54.840 -0.208 0.000 0.930 275 L CB 0.250 42.159 42.059 -0.250 0.000 1.295 275 L HN 0.394 nan 8.230 nan 0.000 0.534 276 T N -2.505 111.860 114.554 -0.315 0.000 3.113 276 T HA 0.048 4.400 4.350 0.003 0.000 0.256 276 T C 1.694 176.311 174.700 -0.138 0.000 1.131 276 T CA 0.435 62.379 62.100 -0.261 0.000 1.074 276 T CB -0.520 68.187 68.868 -0.269 0.000 0.944 276 T HN 0.307 nan 8.240 nan 0.000 0.516 277 I N 1.139 121.642 120.570 -0.113 0.000 2.118 277 I HA -0.144 4.028 4.170 0.003 0.000 0.241 277 I C 2.269 178.345 176.117 -0.069 0.000 1.070 277 I CA 1.393 62.649 61.300 -0.073 0.000 1.327 277 I CB -0.556 37.410 38.000 -0.058 0.000 1.034 277 I HN 0.357 nan 8.210 nan 0.000 0.405 278 T N -1.973 112.535 114.554 -0.076 0.000 2.061 278 T HA 0.321 4.673 4.350 0.003 0.000 0.190 278 T C -0.657 173.984 174.700 -0.099 0.000 0.781 278 T CA -0.428 61.626 62.100 -0.076 0.000 1.192 278 T CB 0.856 69.692 68.868 -0.053 0.000 2.891 278 T HN 0.092 nan 8.240 nan 0.000 0.450 279 Q N -0.277 119.465 119.800 -0.097 0.000 2.413 279 Q HA 0.736 5.077 4.340 0.003 0.000 0.276 279 Q C -1.546 174.448 176.000 -0.009 0.000 1.099 279 Q CA -1.060 54.681 55.803 -0.104 0.000 0.814 279 Q CB 2.323 30.880 28.738 -0.302 0.000 1.379 279 Q HN 0.757 nan 8.270 nan 0.000 0.436 280 A N 1.051 123.910 122.820 0.066 0.000 2.556 280 A HA 0.804 5.126 4.320 0.003 0.000 0.294 280 A C -1.467 176.099 177.584 -0.029 0.000 1.091 280 A CA -0.502 51.550 52.037 0.026 0.000 0.704 280 A CB 1.728 20.700 19.000 -0.046 0.000 1.300 280 A HN 0.388 nan 8.150 nan 0.000 0.406 281 V N 1.722 121.542 119.914 -0.158 0.000 2.588 281 V HA 0.491 4.613 4.120 0.003 0.000 0.304 281 V C -0.718 175.107 176.094 -0.448 0.000 1.042 281 V CA -0.200 61.822 62.300 -0.464 0.000 0.877 281 V CB 1.562 33.019 31.823 -0.610 0.000 0.996 281 V HN 0.697 nan 8.190 nan 0.000 0.425 282 I N 4.691 124.951 120.570 -0.517 0.000 2.382 282 I HA 0.467 4.639 4.170 0.003 0.000 0.286 282 I C -0.938 174.940 176.117 -0.398 0.000 1.002 282 I CA -0.205 60.899 61.300 -0.326 0.000 1.135 282 I CB 1.362 39.250 38.000 -0.186 0.000 1.288 282 I HN 0.407 nan 8.210 nan 0.000 0.448 283 F N 4.727 124.680 119.950 0.005 0.000 2.404 283 F HA 0.474 5.002 4.527 0.003 0.000 0.339 283 F C 0.350 176.220 175.800 0.116 0.000 1.105 283 F CA -0.316 57.718 58.000 0.056 0.000 1.087 283 F CB 1.267 40.312 39.000 0.075 0.000 1.143 283 F HN 0.374 nan 8.300 nan 0.000 0.491 284 C N 2.262 121.739 119.300 0.296 0.000 2.707 284 C HA 0.294 4.756 4.460 0.003 0.000 0.313 284 C C 1.072 176.197 174.990 0.226 0.000 1.209 284 C CA -0.936 58.234 59.018 0.253 0.000 1.635 284 C CB 1.853 29.696 27.740 0.171 0.000 2.206 284 C HN 0.796 nan 8.230 nan 0.000 0.485 285 N N 0.629 119.441 118.700 0.188 0.000 2.467 285 N HA 0.032 4.774 4.740 0.003 0.000 0.184 285 N C 0.361 175.928 175.510 0.095 0.000 1.106 285 N CA 0.455 53.586 53.050 0.136 0.000 0.892 285 N CB 0.118 38.673 38.487 0.112 0.000 0.969 285 N HN 0.926 nan 8.380 nan 0.000 0.454 286 T N -3.781 110.826 114.554 0.087 0.000 2.909 286 T HA 0.394 4.746 4.350 0.003 0.000 0.299 286 T C 0.733 175.443 174.700 0.017 0.000 1.073 286 T CA -0.851 61.271 62.100 0.036 0.000 0.999 286 T CB 2.440 71.315 68.868 0.012 0.000 1.098 286 T HN -0.234 nan 8.240 nan 0.000 0.477 287 K N 0.521 120.873 120.400 -0.079 0.000 2.063 287 K HA -0.100 4.221 4.320 0.003 0.000 0.208 287 K C 2.415 178.927 176.600 -0.146 0.000 1.048 287 K CA 1.165 57.290 56.287 -0.270 0.000 0.928 287 K CB -0.121 31.995 32.500 -0.639 0.000 0.713 287 K HN 0.553 nan 8.250 nan 0.000 0.442 288 R N 1.622 122.070 120.500 -0.086 0.000 2.103 288 R HA -0.194 4.148 4.340 0.003 0.000 0.242 288 R C 2.215 178.570 176.300 0.093 0.000 1.142 288 R CA 1.853 57.953 56.100 -0.001 0.000 0.960 288 R CB -0.051 30.237 30.300 -0.020 0.000 0.858 288 R HN 0.056 nan 8.270 nan 0.000 0.439 289 K N -0.140 120.316 120.400 0.093 0.000 2.148 289 K HA -0.065 4.257 4.320 0.003 0.000 0.204 289 K C 1.869 178.624 176.600 0.259 0.000 1.050 289 K CA 0.992 57.397 56.287 0.195 0.000 0.942 289 K CB 0.154 32.741 32.500 0.146 0.000 0.724 289 K HN 0.044 nan 8.250 nan 0.000 0.446 290 V N 1.907 121.924 119.914 0.171 0.000 2.295 290 V HA -0.261 3.860 4.120 0.003 0.000 0.246 290 V C 1.678 177.860 176.094 0.146 0.000 1.049 290 V CA 2.090 64.477 62.300 0.144 0.000 1.024 290 V CB -0.417 31.523 31.823 0.196 0.000 0.648 290 V HN 0.395 nan 8.190 nan 0.000 0.447 291 D N -1.334 119.187 120.400 0.201 0.000 2.104 291 D HA -0.224 4.418 4.640 0.003 0.000 0.194 291 D C 1.657 178.044 176.300 0.146 0.000 0.994 291 D CA 1.540 55.642 54.000 0.169 0.000 0.830 291 D CB -0.298 40.620 40.800 0.197 0.000 0.959 291 D HN 0.653 nan 8.370 nan 0.000 0.452 292 W N 1.474 122.778 121.300 0.008 0.000 2.332 292 W HA -0.207 4.455 4.660 0.003 0.000 0.321 292 W C 2.141 178.642 176.519 -0.029 0.000 1.219 292 W CA 1.123 58.459 57.345 -0.015 0.000 1.277 292 W CB -0.801 28.648 29.460 -0.018 0.000 1.161 292 W HN -0.007 nan 8.180 nan 0.000 0.476 293 L N 0.960 122.118 121.223 -0.109 0.000 2.079 293 L HA -0.195 4.147 4.340 0.003 0.000 0.210 293 L C 2.322 179.035 176.870 -0.262 0.000 1.081 293 L CA 2.862 57.453 54.840 -0.415 0.000 0.752 293 L CB -1.365 40.558 42.059 -0.226 0.000 0.896 293 L HN 0.044 nan 8.230 nan 0.000 0.433 294 T N -0.688 113.786 114.554 -0.133 0.000 2.674 294 T HA -0.165 4.186 4.350 0.003 0.000 0.265 294 T C 1.776 176.423 174.700 -0.089 0.000 1.039 294 T CA 1.541 63.590 62.100 -0.085 0.000 1.150 294 T CB -0.205 68.635 68.868 -0.047 0.000 0.864 294 T HN 0.373 nan 8.240 nan 0.000 0.427 295 E N 0.981 121.110 120.200 -0.118 0.000 2.051 295 E HA -0.116 4.236 4.350 0.003 0.000 0.192 295 E C 2.265 178.769 176.600 -0.160 0.000 0.991 295 E CA 1.022 57.355 56.400 -0.113 0.000 0.799 295 E CB -0.228 29.416 29.700 -0.094 0.000 0.748 295 E HN 0.419 nan 8.360 nan 0.000 0.449 296 K N -0.081 120.113 120.400 -0.344 0.000 2.152 296 K HA -0.107 4.215 4.320 0.003 0.000 0.206 296 K C 2.140 178.755 176.600 0.026 0.000 1.048 296 K CA 0.946 56.988 56.287 -0.407 0.000 0.933 296 K CB 0.073 31.935 32.500 -1.064 0.000 0.721 296 K HN 0.029 nan 8.250 nan 0.000 0.447 297 M N 0.072 119.748 119.600 0.127 0.000 2.156 297 M HA -0.094 4.388 4.480 0.003 0.000 0.264 297 M C 2.012 178.427 176.300 0.192 0.000 1.067 297 M CA 1.502 56.957 55.300 0.259 0.000 1.131 297 M CB -0.478 32.174 32.600 0.086 0.000 1.368 297 M HN 0.131 nan 8.290 nan 0.000 0.416 298 R N 0.524 121.060 120.500 0.060 0.000 2.075 298 R HA -0.156 4.186 4.340 0.003 0.000 0.232 298 R C 1.945 178.234 176.300 -0.018 0.000 1.126 298 R CA 1.562 57.669 56.100 0.012 0.000 0.963 298 R CB -0.405 29.889 30.300 -0.010 0.000 0.858 298 R HN 0.556 nan 8.270 nan 0.000 0.435 299 E N 0.641 120.832 120.200 -0.015 0.000 2.472 299 E HA -0.082 4.269 4.350 0.003 0.000 0.200 299 E C 0.972 177.555 176.600 -0.029 0.000 1.046 299 E CA 0.978 57.360 56.400 -0.031 0.000 0.871 299 E CB 0.163 29.839 29.700 -0.040 0.000 0.806 299 E HN 0.297 nan 8.360 nan 0.000 0.533 300 A N 1.233 124.055 122.820 0.003 0.000 2.387 300 A HA 0.127 4.449 4.320 0.003 0.000 0.234 300 A C 0.214 177.548 177.584 -0.418 0.000 1.253 300 A CA -0.095 51.910 52.037 -0.055 0.000 0.894 300 A CB -0.330 18.817 19.000 0.245 0.000 0.963 300 A HN 0.388 nan 8.150 nan 0.000 0.508 301 N N -0.957 117.548 118.700 -0.325 0.000 2.725 301 N HA -0.145 4.597 4.740 0.003 0.000 0.256 301 N C -1.710 173.376 175.510 -0.706 0.000 1.087 301 N CA 0.430 53.227 53.050 -0.421 0.000 0.690 301 N CB -0.817 37.433 38.487 -0.395 0.000 0.891 301 N HN 0.315 nan 8.380 nan 0.000 0.553 302 F N 0.130 119.930 119.950 -0.250 0.000 2.579 302 F HA 0.233 4.762 4.527 0.003 0.000 0.325 302 F C 0.533 176.202 175.800 -0.219 0.000 1.162 302 F CA -0.431 57.285 58.000 -0.472 0.000 0.946 302 F CB 1.639 40.185 39.000 -0.756 0.000 1.211 302 F HN -0.203 nan 8.300 nan 0.000 0.447 303 T N 4.302 118.916 114.554 0.101 0.000 2.834 303 T HA 0.559 4.911 4.350 0.003 0.000 0.298 303 T C -0.209 174.600 174.700 0.182 0.000 0.966 303 T CA -0.209 61.964 62.100 0.122 0.000 1.141 303 T CB 0.490 69.433 68.868 0.125 0.000 0.905 303 T HN 0.515 nan 8.240 nan 0.000 0.535 304 V N 0.357 120.333 119.914 0.103 0.000 3.147 304 V HA 0.911 5.032 4.120 0.003 0.000 0.306 304 V C -0.461 175.641 176.094 0.013 0.000 1.209 304 V CA -0.987 61.360 62.300 0.078 0.000 1.023 304 V CB 2.097 33.950 31.823 0.050 0.000 1.059 304 V HN 0.726 nan 8.190 nan 0.000 0.435 305 S N 1.011 116.690 115.700 -0.035 0.000 2.648 305 S HA 0.975 5.447 4.470 0.003 0.000 0.305 305 S C -0.334 174.168 174.600 -0.163 0.000 1.094 305 S CA 0.296 58.447 58.200 -0.082 0.000 0.983 305 S CB 1.652 64.807 63.200 -0.075 0.000 1.101 305 S HN 2.440 nan 8.310 nan 0.000 0.514 306 S N 1.883 117.484 115.700 -0.165 0.000 2.565 306 S HA 0.773 5.245 4.470 0.003 0.000 0.269 306 S C -0.967 173.518 174.600 -0.193 0.000 1.153 306 S CA -0.896 57.189 58.200 -0.191 0.000 0.835 306 S CB 1.235 64.359 63.200 -0.126 0.000 1.122 306 S HN 1.288 nan 8.310 nan 0.000 0.462 307 M N 0.688 120.174 119.600 -0.191 0.000 2.523 307 M HA 0.816 5.298 4.480 0.003 0.000 0.287 307 M C -1.862 174.399 176.300 -0.064 0.000 1.160 307 M CA -0.510 54.680 55.300 -0.183 0.000 0.902 307 M CB 1.734 34.296 32.600 -0.063 0.000 1.752 307 M HN 1.198 nan 8.290 nan 0.000 0.504 308 H N 0.148 119.256 119.070 0.063 0.000 2.918 308 H HA 0.658 5.216 4.556 0.003 0.000 0.303 308 H C 0.405 175.778 175.328 0.075 0.000 1.380 308 H CA -0.576 55.521 56.048 0.082 0.000 1.134 308 H CB 0.613 30.416 29.762 0.067 0.000 1.842 308 H HN 0.774 nan 8.280 nan 0.000 0.533 309 G N -0.688 108.308 108.800 0.326 0.000 2.470 309 G HA2 -0.205 3.757 3.960 0.003 0.000 0.220 309 G HA3 -0.205 3.757 3.960 0.003 0.000 0.220 309 G C 0.341 175.374 174.900 0.221 0.000 1.121 309 G CA 0.977 46.204 45.100 0.212 0.000 0.766 309 G HN 0.645 nan 8.290 nan 0.000 0.553 310 D N -0.013 120.614 120.400 0.378 0.000 2.355 310 D HA 0.110 4.752 4.640 0.003 0.000 0.218 310 D C 1.339 177.773 176.300 0.223 0.000 1.004 310 D CA 0.115 54.263 54.000 0.248 0.000 0.880 310 D CB 0.077 40.974 40.800 0.162 0.000 0.911 310 D HN 0.300 nan 8.370 nan 0.000 0.528 311 M N 1.905 121.610 119.600 0.176 0.000 2.242 311 M HA 0.199 4.681 4.480 0.003 0.000 0.344 311 M C -2.085 174.240 176.300 0.043 0.000 1.140 311 M CA -1.494 53.826 55.300 0.033 0.000 1.160 311 M CB 0.755 33.288 32.600 -0.111 0.000 1.491 311 M HN -0.250 nan 8.290 nan 0.000 0.459 312 P HA -0.046 nan 4.420 nan 0.000 0.269 312 P C -0.235 177.082 177.300 0.027 0.000 1.215 312 P CA 0.053 63.172 63.100 0.031 0.000 0.780 312 P CB 0.658 32.372 31.700 0.024 0.000 0.898 313 Q N 2.382 122.201 119.800 0.030 0.000 2.112 313 Q HA -0.219 4.123 4.340 0.003 0.000 0.206 313 Q C 1.829 177.844 176.000 0.026 0.000 0.987 313 Q CA 2.056 57.877 55.803 0.030 0.000 0.858 313 Q CB -0.545 28.210 28.738 0.028 0.000 0.905 313 Q HN 0.290 nan 8.270 nan 0.000 0.420 314 K N 0.128 120.541 120.400 0.022 0.000 2.063 314 K HA -0.199 4.123 4.320 0.003 0.000 0.208 314 K C 1.991 178.603 176.600 0.020 0.000 1.048 314 K CA 1.622 57.922 56.287 0.020 0.000 0.928 314 K CB -0.227 32.283 32.500 0.017 0.000 0.713 314 K HN 0.283 nan 8.250 nan 0.000 0.442 315 E N 1.087 121.296 120.200 0.014 0.000 2.107 315 E HA -0.102 4.250 4.350 0.003 0.000 0.191 315 E C 1.902 178.508 176.600 0.010 0.000 0.982 315 E CA 1.087 57.491 56.400 0.006 0.000 0.809 315 E CB 0.120 29.814 29.700 -0.010 0.000 0.756 315 E HN 0.169 nan 8.360 nan 0.000 0.459 316 R N 0.534 121.045 120.500 0.019 0.000 2.070 316 R HA -0.147 4.195 4.340 0.003 0.000 0.233 316 R C 2.423 178.758 176.300 0.058 0.000 1.137 316 R CA 1.768 57.890 56.100 0.038 0.000 0.945 316 R CB -0.703 29.625 30.300 0.046 0.000 0.845 316 R HN 0.494 nan 8.270 nan 0.000 0.430 317 E N 0.929 121.159 120.200 0.050 0.000 2.106 317 E HA -0.141 4.211 4.350 0.003 0.000 0.192 317 E C 2.004 178.641 176.600 0.063 0.000 0.984 317 E CA 1.392 57.826 56.400 0.057 0.000 0.806 317 E CB -0.256 29.469 29.700 0.042 0.000 0.750 317 E HN 0.131 nan 8.360 nan 0.000 0.458 318 S N 0.845 116.574 115.700 0.048 0.000 2.356 318 S HA -0.135 4.337 4.470 0.003 0.000 0.223 318 S C 2.061 176.698 174.600 0.061 0.000 1.032 318 S CA 1.111 59.339 58.200 0.046 0.000 1.005 318 S CB -0.237 62.981 63.200 0.030 0.000 0.867 318 S HN 0.277 nan 8.310 nan 0.000 0.449 319 I N 1.659 122.263 120.570 0.056 0.000 2.264 319 I HA -0.141 4.030 4.170 0.003 0.000 0.248 319 I C 2.471 178.667 176.117 0.130 0.000 1.111 319 I CA 1.295 62.631 61.300 0.060 0.000 1.382 319 I CB -1.142 36.868 38.000 0.016 0.000 1.060 319 I HN 0.414 nan 8.210 nan 0.000 0.418 320 M N 0.421 120.117 119.600 0.161 0.000 2.086 320 M HA -0.204 4.277 4.480 0.003 0.000 0.261 320 M C 2.268 178.700 176.300 0.221 0.000 1.067 320 M CA 1.533 56.980 55.300 0.245 0.000 1.116 320 M CB -1.129 31.590 32.600 0.197 0.000 1.348 320 M HN 0.208 nan 8.290 nan 0.000 0.407 321 K N 0.420 120.904 120.400 0.141 0.000 2.044 321 K HA -0.242 4.080 4.320 0.003 0.000 0.210 321 K C 1.941 178.609 176.600 0.112 0.000 1.049 321 K CA 2.007 58.359 56.287 0.107 0.000 0.927 321 K CB -0.216 32.327 32.500 0.071 0.000 0.713 321 K HN 0.357 nan 8.250 nan 0.000 0.443 322 E N -0.677 119.593 120.200 0.118 0.000 2.118 322 E HA -0.219 4.133 4.350 0.003 0.000 0.195 322 E C 1.846 178.541 176.600 0.158 0.000 0.992 322 E CA 1.218 57.685 56.400 0.112 0.000 0.804 322 E CB -0.151 29.609 29.700 0.100 0.000 0.741 322 E HN 0.377 nan 8.360 nan 0.000 0.458 323 F N 1.156 121.128 119.950 0.038 0.000 2.234 323 F HA 0.061 4.590 4.527 0.003 0.000 0.296 323 F C 2.228 178.064 175.800 0.061 0.000 1.089 323 F CA 1.024 59.041 58.000 0.030 0.000 1.343 323 F CB 0.043 39.059 39.000 0.026 0.000 1.040 323 F HN -0.118 nan 8.300 nan 0.000 0.498 324 R N -0.403 120.184 120.500 0.145 0.000 2.092 324 R HA -0.118 4.224 4.340 0.003 0.000 0.231 324 R C 2.454 178.734 176.300 -0.034 0.000 1.119 324 R CA 1.548 57.677 56.100 0.049 0.000 0.970 324 R CB -0.670 29.697 30.300 0.112 0.000 0.864 324 R HN 0.380 nan 8.270 nan 0.000 0.440 325 S N -0.885 114.810 115.700 -0.008 0.000 2.481 325 S HA 0.027 4.499 4.470 0.003 0.000 0.231 325 S C 1.513 176.078 174.600 -0.058 0.000 0.996 325 S CA 0.843 59.030 58.200 -0.022 0.000 0.942 325 S CB 0.401 63.603 63.200 0.004 0.000 0.768 325 S HN 0.535 nan 8.310 nan 0.000 0.520 326 G N 0.366 109.103 108.800 -0.105 0.000 2.176 326 G HA2 -0.210 3.752 3.960 0.003 0.000 0.232 326 G HA3 -0.210 3.752 3.960 0.003 0.000 0.232 326 G C 1.042 175.904 174.900 -0.063 0.000 0.986 326 G CA 0.335 45.358 45.100 -0.128 0.000 0.643 326 G HN 1.187 nan 8.290 nan 0.000 0.522 327 A N 0.111 122.920 122.820 -0.018 0.000 1.908 327 A HA 0.358 4.680 4.320 0.003 0.000 0.218 327 A C 1.828 179.434 177.584 0.035 0.000 1.181 327 A CA 2.353 54.398 52.037 0.014 0.000 0.627 327 A CB -0.488 18.529 19.000 0.030 0.000 0.818 327 A HN 1.878 nan 8.150 nan 0.000 0.445 328 S N -1.789 113.955 115.700 0.073 0.000 2.509 328 S HA 0.669 5.141 4.470 0.003 0.000 0.297 328 S C 0.530 175.207 174.600 0.128 0.000 1.118 328 S CA -0.938 57.339 58.200 0.129 0.000 1.074 328 S CB 1.987 65.304 63.200 0.194 0.000 1.038 328 S HN 0.311 nan 8.310 nan 0.000 0.498 329 R N 0.901 121.466 120.500 0.109 0.000 2.123 329 R HA 0.293 4.635 4.340 0.003 0.000 0.209 329 R C -0.126 176.277 176.300 0.172 0.000 1.078 329 R CA 0.580 56.711 56.100 0.052 0.000 1.028 329 R CB -0.183 30.105 30.300 -0.019 0.000 0.939 329 R HN 0.590 nan 8.270 nan 0.000 0.463 330 V N 2.416 122.421 119.914 0.151 0.000 2.495 330 V HA 0.354 4.475 4.120 0.003 0.000 0.298 330 V C -0.720 175.331 176.094 -0.071 0.000 1.031 330 V CA -1.005 61.334 62.300 0.064 0.000 0.871 330 V CB 1.907 33.738 31.823 0.014 0.000 0.988 330 V HN -0.002 nan 8.190 nan 0.000 0.432 331 L N 6.315 127.328 121.223 -0.349 0.000 2.362 331 L HA 0.693 5.035 4.340 0.003 0.000 0.275 331 L C -0.739 175.794 176.870 -0.562 0.000 0.998 331 L CA -0.001 54.446 54.840 -0.656 0.000 0.820 331 L CB 1.525 42.693 42.059 -1.484 0.000 1.270 331 L HN 0.563 nan 8.230 nan 0.000 0.415 332 I N 4.290 124.614 120.570 -0.410 0.000 2.354 332 I HA 0.585 4.757 4.170 0.003 0.000 0.292 332 I C 0.039 175.974 176.117 -0.304 0.000 0.989 332 I CA -0.122 60.984 61.300 -0.323 0.000 1.188 332 I CB 1.590 39.474 38.000 -0.193 0.000 1.342 332 I HN 0.705 nan 8.210 nan 0.000 0.457 333 S N 3.387 118.904 115.700 -0.306 0.000 2.688 333 S HA 0.655 5.126 4.470 0.003 0.000 0.275 333 S C -0.283 174.366 174.600 0.081 0.000 1.175 333 S CA -0.431 57.693 58.200 -0.127 0.000 0.818 333 S CB 1.771 64.843 63.200 -0.213 0.000 1.157 333 S HN 0.718 nan 8.310 nan 0.000 0.482 334 T N -0.516 114.178 114.554 0.233 0.000 2.902 334 T HA 0.460 4.812 4.350 0.003 0.000 0.287 334 T C 0.119 175.088 174.700 0.448 0.000 1.048 334 T CA -0.350 61.934 62.100 0.308 0.000 0.941 334 T CB -0.133 68.871 68.868 0.227 0.000 1.432 334 T HN 0.468 nan 8.240 nan 0.000 0.586 335 D N 0.107 120.700 120.400 0.321 0.000 2.378 335 D HA -0.013 4.629 4.640 0.003 0.000 0.227 335 D C 1.812 178.255 176.300 0.238 0.000 1.012 335 D CA 0.199 54.350 54.000 0.252 0.000 0.905 335 D CB -0.133 40.734 40.800 0.112 0.000 0.895 335 D HN 0.336 nan 8.370 nan 0.000 0.532 336 V N -0.999 119.072 119.914 0.262 0.000 2.913 336 V HA -0.147 3.974 4.120 0.003 0.000 0.260 336 V C 1.141 177.353 176.094 0.197 0.000 1.098 336 V CA 1.118 63.536 62.300 0.197 0.000 1.121 336 V CB -0.291 31.652 31.823 0.199 0.000 0.714 336 V HN 0.263 nan 8.190 nan 0.000 0.487 337 W N -1.010 120.416 121.300 0.210 0.000 3.127 337 W HA 0.471 5.133 4.660 0.003 0.000 0.344 337 W C 2.011 178.748 176.519 0.363 0.000 1.151 337 W CA 0.395 57.883 57.345 0.239 0.000 1.765 337 W CB 0.210 29.764 29.460 0.157 0.000 1.085 337 W HN 0.245 nan 8.180 nan 0.000 0.596 338 A N 0.327 123.393 122.820 0.409 0.000 1.930 338 A HA 0.049 4.371 4.320 0.003 0.000 0.217 338 A C 1.278 178.920 177.584 0.097 0.000 1.175 338 A CA 0.911 53.035 52.037 0.145 0.000 0.627 338 A CB -0.173 18.792 19.000 -0.059 0.000 0.815 338 A HN 0.123 nan 8.150 nan 0.000 0.443 339 R N -2.613 117.891 120.500 0.006 0.000 2.664 339 R HA 0.470 4.812 4.340 0.003 0.000 0.286 339 R C 1.208 177.473 176.300 -0.059 0.000 0.967 339 R CA 0.036 56.107 56.100 -0.049 0.000 0.933 339 R CB 1.017 31.195 30.300 -0.203 0.000 1.146 339 R HN 0.402 nan 8.270 nan 0.000 0.468 340 G N 1.808 110.615 108.800 0.012 0.000 2.485 340 G HA2 -0.346 3.615 3.960 0.003 0.000 0.255 340 G HA3 -0.346 3.615 3.960 0.003 0.000 0.255 340 G C 0.390 175.252 174.900 -0.064 0.000 0.992 340 G CA 0.557 45.656 45.100 -0.001 0.000 0.643 340 G HN 0.448 nan 8.290 nan 0.000 0.565 341 L N 1.045 122.140 121.223 -0.213 0.000 2.559 341 L HA 0.264 4.606 4.340 0.003 0.000 0.274 341 L C 0.184 176.974 176.870 -0.133 0.000 1.205 341 L CA 0.222 54.844 54.840 -0.364 0.000 0.907 341 L CB 0.466 41.871 42.059 -1.091 0.000 1.153 341 L HN 0.241 nan 8.230 nan 0.000 0.490 342 D N 3.240 123.628 120.400 -0.021 0.000 2.414 342 D HA 0.430 5.072 4.640 0.003 0.000 0.232 342 D C -1.006 175.388 176.300 0.156 0.000 1.070 342 D CA -0.240 53.817 54.000 0.095 0.000 0.839 342 D CB 1.320 42.171 40.800 0.086 0.000 1.079 342 D HN 0.102 nan 8.370 nan 0.000 0.521 343 V N 6.976 127.026 119.914 0.227 0.000 2.443 343 V HA 0.234 4.355 4.120 0.003 0.000 0.272 343 V C -1.645 174.522 176.094 0.121 0.000 1.002 343 V CA -1.218 61.195 62.300 0.188 0.000 0.840 343 V CB 1.513 33.510 31.823 0.291 0.000 1.042 343 V HN 0.527 nan 8.190 nan 0.000 0.446 344 P HA -0.190 nan 4.420 nan 0.000 0.218 344 P C 1.504 178.822 177.300 0.029 0.000 1.146 344 P CA 1.158 64.295 63.100 0.062 0.000 0.820 344 P CB 0.268 31.995 31.700 0.045 0.000 0.778 345 Q N -0.995 118.794 119.800 -0.018 0.000 2.436 345 Q HA 0.019 4.361 4.340 0.003 0.000 0.209 345 Q C 0.368 176.337 176.000 -0.052 0.000 0.965 345 Q CA 0.452 56.221 55.803 -0.057 0.000 0.910 345 Q CB -0.354 28.311 28.738 -0.121 0.000 0.980 345 Q HN 0.184 nan 8.270 nan 0.000 0.491 346 V N 1.667 121.577 119.914 -0.006 0.000 2.479 346 V HA -0.005 4.117 4.120 0.003 0.000 0.281 346 V C 0.951 177.077 176.094 0.053 0.000 1.031 346 V CA 0.525 62.850 62.300 0.041 0.000 1.038 346 V CB 1.233 33.153 31.823 0.161 0.000 0.981 346 V HN 0.152 nan 8.190 nan 0.000 0.478 347 S N 4.149 119.869 115.700 0.033 0.000 2.604 347 S HA 0.321 4.793 4.470 0.003 0.000 0.235 347 S C -0.145 174.482 174.600 0.045 0.000 1.043 347 S CA -0.182 58.040 58.200 0.036 0.000 0.997 347 S CB 0.486 63.697 63.200 0.017 0.000 0.956 347 S HN 0.474 nan 8.310 nan 0.000 0.535 348 L N 2.389 123.636 121.223 0.040 0.000 2.385 348 L HA 0.634 4.976 4.340 0.003 0.000 0.273 348 L C -1.818 175.079 176.870 0.044 0.000 0.990 348 L CA -0.492 54.371 54.840 0.039 0.000 0.821 348 L CB 1.269 43.332 42.059 0.007 0.000 1.279 348 L HN -0.054 nan 8.230 nan 0.000 0.412 349 I N 6.217 126.826 120.570 0.065 0.000 2.498 349 I HA 0.451 4.622 4.170 0.003 0.000 0.290 349 I C -0.529 175.626 176.117 0.063 0.000 1.032 349 I CA -0.436 60.916 61.300 0.086 0.000 1.073 349 I CB 1.889 39.985 38.000 0.159 0.000 1.251 349 I HN 0.545 nan 8.210 nan 0.000 0.426 350 I N 5.589 126.173 120.570 0.023 0.000 2.418 350 I HA 0.296 4.468 4.170 0.003 0.000 0.287 350 I C -0.113 176.006 176.117 0.003 0.000 1.008 350 I CA -0.603 60.650 61.300 -0.079 0.000 1.104 350 I CB 1.668 39.539 38.000 -0.215 0.000 1.264 350 I HN 0.386 nan 8.210 nan 0.000 0.438 351 N N 5.872 124.567 118.700 -0.008 0.000 2.602 351 N HA 0.066 4.808 4.740 0.003 0.000 0.238 351 N C 0.577 176.074 175.510 -0.021 0.000 1.084 351 N CA -0.074 53.044 53.050 0.114 0.000 0.952 351 N CB 0.565 39.147 38.487 0.159 0.000 1.244 351 N HN 0.558 nan 8.380 nan 0.000 0.512 352 Y N 1.172 121.416 120.300 -0.094 0.000 2.224 352 Y HA -0.145 4.407 4.550 0.003 0.000 0.289 352 Y C -0.030 175.981 175.900 0.184 0.000 1.146 352 Y CA 1.330 59.414 58.100 -0.026 0.000 1.182 352 Y CB 0.479 39.000 38.460 0.103 0.000 0.983 352 Y HN 0.311 nan 8.280 nan 0.000 0.524 353 D N -0.406 120.178 120.400 0.306 0.000 2.481 353 D HA 0.268 4.909 4.640 0.003 0.000 0.244 353 D C -0.917 175.495 176.300 0.187 0.000 1.057 353 D CA -0.450 53.692 54.000 0.237 0.000 0.848 353 D CB 1.863 42.813 40.800 0.250 0.000 1.388 353 D HN -0.004 nan 8.370 nan 0.000 0.475 354 L N 3.177 124.490 121.223 0.149 0.000 2.453 354 L HA 0.191 4.533 4.340 0.003 0.000 0.272 354 L C -1.716 175.228 176.870 0.122 0.000 1.182 354 L CA -1.164 53.760 54.840 0.140 0.000 0.858 354 L CB 0.535 42.654 42.059 0.100 0.000 1.120 354 L HN 0.130 nan 8.230 nan 0.000 0.474 355 P HA -0.001 nan 4.420 nan 0.000 0.269 355 P C -0.489 176.857 177.300 0.077 0.000 1.215 355 P CA -0.274 62.881 63.100 0.092 0.000 0.780 355 P CB 0.649 32.406 31.700 0.096 0.000 0.898 356 N N 0.699 119.434 118.700 0.058 0.000 2.515 356 N HA -0.054 4.688 4.740 0.003 0.000 0.185 356 N C 0.461 175.989 175.510 0.030 0.000 1.109 356 N CA 0.717 53.791 53.050 0.040 0.000 0.903 356 N CB -0.353 38.154 38.487 0.034 0.000 0.969 356 N HN 0.623 nan 8.380 nan 0.000 0.450 357 N N -1.764 116.964 118.700 0.047 0.000 2.934 357 N HA 0.262 5.004 4.740 0.003 0.000 0.253 357 N C 0.262 175.818 175.510 0.077 0.000 1.466 357 N CA -0.724 52.347 53.050 0.034 0.000 0.858 357 N CB 1.124 39.632 38.487 0.034 0.000 1.459 357 N HN -0.338 nan 8.380 nan 0.000 0.532 358 R N -0.408 120.120 120.500 0.048 0.000 2.073 358 R HA -0.009 4.333 4.340 0.003 0.000 0.229 358 R C 0.703 177.211 176.300 0.346 0.000 1.120 358 R CA 1.380 57.572 56.100 0.152 0.000 0.967 358 R CB -0.267 29.978 30.300 -0.092 0.000 0.862 358 R HN 0.627 nan 8.270 nan 0.000 0.436 359 E N 0.851 121.216 120.200 0.276 0.000 2.077 359 E HA -0.167 4.185 4.350 0.003 0.000 0.193 359 E C 1.677 178.457 176.600 0.300 0.000 0.989 359 E CA 0.751 57.339 56.400 0.313 0.000 0.800 359 E CB -0.181 29.689 29.700 0.284 0.000 0.746 359 E HN 0.039 nan 8.360 nan 0.000 0.452 360 L N -0.029 121.334 121.223 0.234 0.000 2.191 360 L HA -0.146 4.196 4.340 0.003 0.000 0.212 360 L C 1.899 178.827 176.870 0.097 0.000 1.103 360 L CA 1.497 56.433 54.840 0.161 0.000 0.769 360 L CB -0.842 41.265 42.059 0.079 0.000 0.908 360 L HN 0.236 nan 8.230 nan 0.000 0.438 361 Y N -0.299 120.023 120.300 0.037 0.000 2.145 361 Y HA -0.237 4.315 4.550 0.003 0.000 0.286 361 Y C 2.460 178.322 175.900 -0.064 0.000 1.145 361 Y CA 1.645 59.745 58.100 -0.000 0.000 1.148 361 Y CB -0.044 38.457 38.460 0.067 0.000 0.981 361 Y HN 0.078 nan 8.280 nan 0.000 0.507 362 I N -0.178 120.331 120.570 -0.100 0.000 2.226 362 I HA -0.337 3.835 4.170 0.003 0.000 0.245 362 I C 2.363 178.285 176.117 -0.325 0.000 1.100 362 I CA 1.738 62.849 61.300 -0.315 0.000 1.374 362 I CB -1.287 36.472 38.000 -0.402 0.000 1.057 362 I HN 0.417 nan 8.210 nan 0.000 0.413 363 H N 0.649 119.650 119.070 -0.115 0.000 2.357 363 H HA -0.065 4.493 4.556 0.003 0.000 0.301 363 H C 2.486 177.742 175.328 -0.121 0.000 1.082 363 H CA 1.263 57.259 56.048 -0.087 0.000 1.342 363 H CB -0.039 29.691 29.762 -0.054 0.000 1.389 363 H HN 0.273 nan 8.280 nan 0.000 0.511 364 R N 0.646 121.058 120.500 -0.146 0.000 2.070 364 R HA -0.099 4.243 4.340 0.003 0.000 0.233 364 R C 2.671 178.915 176.300 -0.092 0.000 1.137 364 R CA 1.677 57.586 56.100 -0.319 0.000 0.945 364 R CB -0.319 29.555 30.300 -0.710 0.000 0.845 364 R HN 0.380 nan 8.270 nan 0.000 0.430 365 I N -2.572 117.851 120.570 -0.244 0.000 2.614 365 I HA 0.028 4.200 4.170 0.003 0.000 0.258 365 I C 1.805 177.887 176.117 -0.057 0.000 1.189 365 I CA 1.601 62.802 61.300 -0.164 0.000 1.462 365 I CB -0.497 37.293 38.000 -0.350 0.000 1.092 365 I HN 0.071 nan 8.210 nan 0.000 0.442 366 G N 1.086 109.845 108.800 -0.068 0.000 2.776 366 G HA2 -0.073 3.889 3.960 0.003 0.000 0.209 366 G HA3 -0.073 3.889 3.960 0.003 0.000 0.209 366 G C 1.515 176.471 174.900 0.093 0.000 1.145 366 G CA -0.145 44.947 45.100 -0.013 0.000 0.791 366 G HN 0.192 nan 8.290 nan 0.000 0.530 367 R N 0.867 121.477 120.500 0.182 0.000 2.235 367 R HA 0.038 4.379 4.340 0.003 0.000 0.213 367 R C 1.753 178.197 176.300 0.240 0.000 1.059 367 R CA 0.656 56.938 56.100 0.302 0.000 0.997 367 R CB -0.563 30.054 30.300 0.527 0.000 0.884 367 R HN 0.515 nan 8.270 nan 0.000 0.462 368 S N -1.938 113.858 115.700 0.160 0.000 2.758 368 S HA 0.520 4.992 4.470 0.003 0.000 0.292 368 S C 0.893 175.539 174.600 0.078 0.000 1.131 368 S CA -0.028 58.242 58.200 0.116 0.000 0.997 368 S CB 1.781 65.037 63.200 0.093 0.000 1.111 368 S HN 0.324 nan 8.310 nan 0.000 0.552 369 G N 1.059 109.896 108.800 0.061 0.000 2.283 369 G HA2 -0.215 3.747 3.960 0.003 0.000 0.280 369 G HA3 -0.215 3.747 3.960 0.003 0.000 0.280 369 G C 0.008 174.937 174.900 0.048 0.000 1.029 369 G CA -0.046 45.078 45.100 0.040 0.000 0.840 369 G HN 0.701 nan 8.290 nan 0.000 0.505 370 R N -0.981 119.569 120.500 0.083 0.000 2.585 370 R HA 0.140 4.482 4.340 0.003 0.000 0.275 370 R C 0.827 177.219 176.300 0.154 0.000 1.018 370 R CA -0.390 55.780 56.100 0.117 0.000 1.072 370 R CB -0.424 29.957 30.300 0.135 0.000 0.953 370 R HN 0.669 nan 8.270 nan 0.000 0.419 371 Y N 0.755 121.060 120.300 0.010 0.000 3.001 371 Y HA -0.348 4.204 4.550 0.003 0.000 0.207 371 Y C 1.195 177.090 175.900 -0.008 0.000 1.231 371 Y CA 1.461 59.556 58.100 -0.008 0.000 1.024 371 Y CB -1.115 37.339 38.460 -0.011 0.000 1.267 371 Y HN 1.065 nan 8.280 nan 0.000 0.501 372 G N 0.434 109.138 108.800 -0.161 0.000 2.179 372 G HA2 -0.348 3.614 3.960 0.003 0.000 0.260 372 G HA3 -0.348 3.614 3.960 0.003 0.000 0.260 372 G C 0.600 175.478 174.900 -0.036 0.000 0.977 372 G CA 0.159 45.179 45.100 -0.134 0.000 0.641 372 G HN 0.590 nan 8.290 nan 0.000 0.533 373 R N 0.262 120.770 120.500 0.013 0.000 2.774 373 R HA 0.410 4.752 4.340 0.003 0.000 0.269 373 R C 0.365 176.675 176.300 0.017 0.000 1.068 373 R CA -0.225 55.891 56.100 0.027 0.000 1.180 373 R CB 0.363 30.692 30.300 0.049 0.000 1.077 373 R HN 0.034 nan 8.270 nan 0.000 0.513 374 K N 0.720 121.132 120.400 0.020 0.000 2.185 374 K HA 0.373 4.695 4.320 0.003 0.000 0.271 374 K C 0.241 176.861 176.600 0.032 0.000 1.013 374 K CA -0.184 56.116 56.287 0.022 0.000 0.943 374 K CB 1.506 34.020 32.500 0.025 0.000 0.998 374 K HN 0.836 nan 8.250 nan 0.000 0.468 375 G N -0.453 108.370 108.800 0.038 0.000 2.682 375 G HA2 0.606 4.568 3.960 0.003 0.000 0.290 375 G HA3 0.606 4.568 3.960 0.003 0.000 0.290 375 G C -1.578 173.367 174.900 0.074 0.000 1.425 375 G CA -0.544 44.587 45.100 0.051 0.000 0.807 375 G HN 0.277 nan 8.290 nan 0.000 0.482 376 V N -0.397 119.573 119.914 0.093 0.000 2.808 376 V HA 0.804 4.926 4.120 0.003 0.000 0.308 376 V C -0.195 175.982 176.094 0.140 0.000 1.099 376 V CA -0.551 61.841 62.300 0.155 0.000 0.920 376 V CB 1.644 33.583 31.823 0.194 0.000 1.014 376 V HN 1.472 nan 8.190 nan 0.000 0.425 377 A N 5.335 128.256 122.820 0.169 0.000 2.356 377 A HA 0.946 5.268 4.320 0.003 0.000 0.310 377 A C -1.058 176.670 177.584 0.240 0.000 1.075 377 A CA -0.475 51.647 52.037 0.142 0.000 0.746 377 A CB 1.048 20.084 19.000 0.059 0.000 1.221 377 A HN 0.751 nan 8.150 nan 0.000 0.443 378 I N 2.869 123.557 120.570 0.197 0.000 2.418 378 I HA 0.278 4.450 4.170 0.003 0.000 0.287 378 I C -0.773 175.458 176.117 0.190 0.000 1.008 378 I CA -0.708 60.745 61.300 0.255 0.000 1.104 378 I CB 1.973 40.108 38.000 0.225 0.000 1.264 378 I HN 0.578 nan 8.210 nan 0.000 0.438 379 N N 6.231 125.127 118.700 0.327 0.000 2.425 379 N HA 0.368 5.110 4.740 0.003 0.000 0.268 379 N C -1.098 174.700 175.510 0.481 0.000 0.991 379 N CA -0.463 52.779 53.050 0.320 0.000 0.931 379 N CB 1.624 40.327 38.487 0.360 0.000 1.130 379 N HN 0.267 nan 8.380 nan 0.000 0.493 380 F N 1.916 121.956 119.950 0.149 0.000 2.413 380 F HA 0.201 4.731 4.527 0.004 0.000 0.359 380 F C 0.687 176.530 175.800 0.072 0.000 1.122 380 F CA -1.280 56.767 58.000 0.079 0.000 1.160 380 F CB 0.330 39.282 39.000 -0.079 0.000 1.146 380 F HN 0.063 nan 8.300 nan 0.000 0.514 381 V N 1.644 121.716 119.914 0.264 0.000 2.487 381 V HA 0.513 4.635 4.120 0.003 0.000 0.298 381 V C -0.470 175.667 176.094 0.072 0.000 1.028 381 V CA -1.204 61.174 62.300 0.129 0.000 0.860 381 V CB 1.721 33.576 31.823 0.053 0.000 0.991 381 V HN 0.673 nan 8.190 nan 0.000 0.427 382 K N 5.175 125.590 120.400 0.025 0.000 2.258 382 K HA 0.237 4.559 4.320 0.003 0.000 0.284 382 K C 1.435 178.014 176.600 -0.034 0.000 1.051 382 K CA 0.169 56.441 56.287 -0.024 0.000 0.923 382 K CB 0.733 33.206 32.500 -0.046 0.000 1.046 382 K HN 1.086 nan 8.250 nan 0.000 0.474 383 N N 4.225 122.900 118.700 -0.041 0.000 1.444 383 N HA -0.418 4.323 4.740 0.003 0.000 0.135 383 N C 0.509 175.995 175.510 -0.041 0.000 0.224 383 N CA 2.805 55.833 53.050 -0.037 0.000 1.239 383 N CB -1.190 37.266 38.487 -0.052 0.000 1.316 383 N HN 0.743 nan 8.380 nan 0.000 0.549 384 D N 1.298 121.672 120.400 -0.043 0.000 2.106 384 D HA -0.130 4.511 4.640 0.003 0.000 0.191 384 D C 1.386 177.654 176.300 -0.054 0.000 0.997 384 D CA 1.805 55.778 54.000 -0.045 0.000 0.834 384 D CB -0.946 39.831 40.800 -0.039 0.000 0.956 384 D HN 0.544 nan 8.370 nan 0.000 0.448 385 D N 0.166 120.540 120.400 -0.045 0.000 2.332 385 D HA -0.182 4.460 4.640 0.003 0.000 0.209 385 D C 1.914 178.164 176.300 -0.085 0.000 0.988 385 D CA 0.209 54.182 54.000 -0.045 0.000 0.912 385 D CB -0.335 40.457 40.800 -0.013 0.000 0.899 385 D HN 0.249 nan 8.370 nan 0.000 0.477 386 I N 0.776 121.274 120.570 -0.120 0.000 2.361 386 I HA -0.228 3.944 4.170 0.003 0.000 0.251 386 I C 1.971 177.975 176.117 -0.188 0.000 1.133 386 I CA 1.305 62.471 61.300 -0.222 0.000 1.413 386 I CB -0.012 37.835 38.000 -0.255 0.000 1.073 386 I HN -0.154 nan 8.210 nan 0.000 0.424 387 R N 0.042 120.469 120.500 -0.122 0.000 2.092 387 R HA -0.063 4.279 4.340 0.003 0.000 0.231 387 R C 2.288 178.528 176.300 -0.099 0.000 1.119 387 R CA 1.827 57.868 56.100 -0.099 0.000 0.970 387 R CB -0.409 29.849 30.300 -0.071 0.000 0.864 387 R HN 0.394 nan 8.270 nan 0.000 0.440 388 I N 0.209 120.722 120.570 -0.094 0.000 2.202 388 I HA -0.255 3.916 4.170 0.003 0.000 0.242 388 I C 2.140 178.185 176.117 -0.120 0.000 1.091 388 I CA 0.790 62.035 61.300 -0.091 0.000 1.368 388 I CB -0.204 37.757 38.000 -0.065 0.000 1.058 388 I HN 0.129 nan 8.210 nan 0.000 0.410 389 L N 0.718 121.856 121.223 -0.142 0.000 2.093 389 L HA -0.127 4.215 4.340 0.003 0.000 0.208 389 L C 2.541 179.302 176.870 -0.181 0.000 1.085 389 L CA 1.732 56.460 54.840 -0.187 0.000 0.755 389 L CB -0.668 41.281 42.059 -0.184 0.000 0.904 389 L HN 0.080 nan 8.230 nan 0.000 0.435 390 R N -0.144 120.261 120.500 -0.159 0.000 2.115 390 R HA -0.091 4.251 4.340 0.003 0.000 0.230 390 R C 1.839 178.091 176.300 -0.080 0.000 1.111 390 R CA 1.208 57.240 56.100 -0.113 0.000 0.976 390 R CB -0.879 29.358 30.300 -0.106 0.000 0.870 390 R HN 0.441 nan 8.270 nan 0.000 0.445 391 D N 0.641 120.988 120.400 -0.089 0.000 2.117 391 D HA -0.072 4.570 4.640 0.003 0.000 0.198 391 D C 2.038 178.296 176.300 -0.071 0.000 0.982 391 D CA 0.825 54.780 54.000 -0.075 0.000 0.828 391 D CB -0.171 40.573 40.800 -0.094 0.000 0.967 391 D HN 0.177 nan 8.370 nan 0.000 0.464 392 I N 0.983 121.488 120.570 -0.108 0.000 2.179 392 I HA -0.238 3.934 4.170 0.003 0.000 0.242 392 I C 2.482 178.618 176.117 0.031 0.000 1.088 392 I CA 1.076 62.329 61.300 -0.079 0.000 1.357 392 I CB -0.204 37.639 38.000 -0.262 0.000 1.051 392 I HN 0.029 nan 8.210 nan 0.000 0.409 393 E N 0.799 120.980 120.200 -0.032 0.000 2.038 393 E HA -0.334 4.018 4.350 0.003 0.000 0.195 393 E C 2.232 178.868 176.600 0.059 0.000 1.000 393 E CA 1.738 58.156 56.400 0.031 0.000 0.803 393 E CB -0.094 29.607 29.700 0.001 0.000 0.750 393 E HN 0.472 nan 8.360 nan 0.000 0.448 394 Q N -0.643 119.172 119.800 0.025 0.000 2.050 394 Q HA -0.236 4.106 4.340 0.003 0.000 0.202 394 Q C 2.120 178.133 176.000 0.021 0.000 0.980 394 Q CA 1.700 57.516 55.803 0.021 0.000 0.840 394 Q CB -0.319 28.424 28.738 0.007 0.000 0.898 394 Q HN 0.410 nan 8.270 nan 0.000 0.424 395 Y N -0.124 120.083 120.300 -0.155 0.000 2.151 395 Y HA -0.281 4.271 4.550 0.003 0.000 0.284 395 Y C 1.146 176.862 175.900 -0.307 0.000 1.166 395 Y CA 1.970 59.899 58.100 -0.285 0.000 1.163 395 Y CB -0.275 37.903 38.460 -0.470 0.000 0.974 395 Y HN 0.227 nan 8.280 nan 0.000 0.511 396 Y N -0.922 119.394 120.300 0.027 0.000 2.466 396 Y HA 0.174 4.726 4.550 0.003 0.000 0.272 396 Y C 1.397 177.269 175.900 -0.047 0.000 1.169 396 Y CA 0.361 58.432 58.100 -0.047 0.000 1.285 396 Y CB 0.095 38.592 38.460 0.062 0.000 1.078 396 Y HN -0.106 nan 8.280 nan 0.000 0.523 397 S N 0.437 116.181 115.700 0.074 0.000 3.749 397 S HA -0.198 4.274 4.470 0.003 0.000 0.348 397 S C 0.328 174.966 174.600 0.063 0.000 1.045 397 S CA 1.038 59.264 58.200 0.043 0.000 1.051 397 S CB -1.263 61.943 63.200 0.011 0.000 0.898 397 S HN 0.606 nan 8.310 nan 0.000 0.472 398 T N -0.107 114.501 114.554 0.090 0.000 2.768 398 T HA 0.710 5.062 4.350 0.003 0.000 0.268 398 T C -1.091 173.640 174.700 0.052 0.000 0.969 398 T CA -0.416 61.727 62.100 0.072 0.000 1.008 398 T CB 1.271 70.200 68.868 0.101 0.000 1.371 398 T HN 0.321 nan 8.240 nan 0.000 0.587 399 Q N 0.678 120.499 119.800 0.035 0.000 2.305 399 Q HA 0.551 4.893 4.340 0.003 0.000 0.271 399 Q C -1.284 174.723 176.000 0.012 0.000 1.046 399 Q CA -0.444 55.374 55.803 0.026 0.000 0.798 399 Q CB 2.365 31.107 28.738 0.006 0.000 1.286 399 Q HN 0.561 nan 8.270 nan 0.000 0.435 400 I N 2.487 123.096 120.570 0.066 0.000 2.437 400 I HA 0.271 4.443 4.170 0.003 0.000 0.279 400 I C -0.763 175.460 176.117 0.176 0.000 1.028 400 I CA -0.835 60.529 61.300 0.107 0.000 1.142 400 I CB 1.246 39.379 38.000 0.222 0.000 1.266 400 I HN 0.428 nan 8.210 nan 0.000 0.461 401 D N 5.223 125.609 120.400 -0.023 0.000 2.372 401 D HA 0.104 4.746 4.640 0.003 0.000 0.243 401 D C 0.146 176.397 176.300 -0.081 0.000 1.121 401 D CA -0.026 53.990 54.000 0.026 0.000 0.898 401 D CB 1.187 42.010 40.800 0.038 0.000 1.202 401 D HN 0.504 nan 8.370 nan 0.000 0.428 402 E N 0.704 120.736 120.200 -0.280 0.000 2.373 402 E HA 0.266 4.617 4.350 0.003 0.000 0.263 402 E C -0.719 175.694 176.600 -0.312 0.000 1.073 402 E CA -0.321 55.593 56.400 -0.810 0.000 0.894 402 E CB 0.733 30.148 29.700 -0.475 0.000 1.008 402 E HN 0.311 nan 8.360 nan 0.000 0.420 403 M N 5.292 124.679 119.600 -0.355 0.000 2.037 403 M HA 0.343 4.824 4.480 0.003 0.000 0.255 403 M C -2.602 173.612 176.300 -0.145 0.000 0.914 403 M CA -2.039 53.146 55.300 -0.191 0.000 0.986 403 M CB 1.553 34.037 32.600 -0.193 0.000 1.947 403 M HN 0.266 nan 8.290 nan 0.000 0.419 404 P HA 0.025 nan 4.420 nan 0.000 0.265 404 P C 0.611 177.876 177.300 -0.058 0.000 1.187 404 P CA 0.223 63.289 63.100 -0.057 0.000 0.766 404 P CB 0.632 32.306 31.700 -0.043 0.000 0.820 405 M N 2.741 122.318 119.600 -0.039 0.000 2.080 405 M HA -0.228 4.254 4.480 0.003 0.000 0.260 405 M C 1.797 178.049 176.300 -0.080 0.000 1.068 405 M CA 1.998 57.260 55.300 -0.064 0.000 1.109 405 M CB -0.420 32.143 32.600 -0.062 0.000 1.342 405 M HN 0.435 nan 8.290 nan 0.000 0.405 406 N N -0.085 118.571 118.700 -0.074 0.000 2.244 406 N HA -0.102 4.640 4.740 0.003 0.000 0.183 406 N C 1.028 176.499 175.510 -0.064 0.000 1.016 406 N CA 1.670 54.676 53.050 -0.073 0.000 0.866 406 N CB -0.613 37.835 38.487 -0.065 0.000 0.980 406 N HN 0.332 nan 8.380 nan 0.000 0.430 407 V N 0.223 120.099 119.914 -0.064 0.000 3.596 407 V HA 0.321 4.443 4.120 0.003 0.000 0.289 407 V C 2.456 178.498 176.094 -0.086 0.000 1.336 407 V CA 0.299 62.559 62.300 -0.067 0.000 1.137 407 V CB -0.424 31.361 31.823 -0.063 0.000 0.966 407 V HN 0.369 nan 8.190 nan 0.000 0.428 408 A N 0.979 123.747 122.820 -0.086 0.000 1.865 408 A HA -0.295 4.027 4.320 0.003 0.000 0.217 408 A C 2.147 179.674 177.584 -0.095 0.000 1.191 408 A CA 2.332 54.311 52.037 -0.097 0.000 0.623 408 A CB -0.608 18.351 19.000 -0.069 0.000 0.826 408 A HN 0.498 nan 8.150 nan 0.000 0.444 409 D N -0.061 120.299 120.400 -0.068 0.000 2.149 409 D HA -0.124 4.518 4.640 0.003 0.000 0.198 409 D C 1.955 178.214 176.300 -0.068 0.000 0.990 409 D CA 1.254 55.220 54.000 -0.057 0.000 0.839 409 D CB -0.225 40.553 40.800 -0.037 0.000 0.948 409 D HN 0.465 nan 8.370 nan 0.000 0.460 410 L N 0.202 121.383 121.223 -0.070 0.000 1.994 410 L HA -0.158 4.183 4.340 0.003 0.000 0.208 410 L C 2.768 179.581 176.870 -0.094 0.000 1.071 410 L CA 0.909 55.707 54.840 -0.069 0.000 0.745 410 L CB -0.521 41.503 42.059 -0.058 0.000 0.892 410 L HN 0.048 nan 8.230 nan 0.000 0.431 411 I N -0.323 120.165 120.570 -0.137 0.000 2.361 411 I HA -0.289 3.883 4.170 0.003 0.000 0.251 411 I C 2.520 178.491 176.117 -0.243 0.000 1.133 411 I CA 0.837 62.014 61.300 -0.204 0.000 1.413 411 I CB -0.252 37.560 38.000 -0.314 0.000 1.073 411 I HN 0.236 nan 8.210 nan 0.000 0.424 412 L N 0.893 121.988 121.223 -0.212 0.000 2.083 412 L HA -0.078 4.264 4.340 0.003 0.000 0.209 412 L C 1.398 178.211 176.870 -0.095 0.000 1.083 412 L CA 1.543 56.281 54.840 -0.170 0.000 0.752 412 L CB -0.525 41.465 42.059 -0.115 0.000 0.899 412 L HN 0.193 nan 8.230 nan 0.000 0.433 413 E N 0.000 120.155 120.200 -0.075 0.000 2.725 413 E HA 0.000 4.352 4.350 0.003 0.000 0.291 413 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 413 E CB 0.000 29.676 29.700 -0.039 0.000 0.812 413 E HN 0.000 nan 8.360 nan 0.000 0.440