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 2bp1_1_C DATA FIRST_RESID 38 DATA SEQUENCE RVASVLGTME MGRRMDAPAS AAAVRAFLER GHTELDTAFM YSDGQSETIL DATA SEQUENCE GGLGLGLGXX XCRVKIATKA NPWDGKSLKP DSVRSQLETS LKRLQCPQVD DATA SEQUENCE LFYLHAPDHG TPVEETLHAC QRLHQEGKFV ELGLSNYASW EVAEICTLCK DATA SEQUENCE SNGWILPTVY QGMYNATTRQ VETELFPCLR HFGLRFYAYN PLAGGLLTGK DATA SEQUENCE YKYEDKDGKQ PVGRFFGNSW AETYRNRFWK EHHFEAIALV EKALQAAYGA DATA SEQUENCE SAPSVTSAAL RWMYHHSQLQ GAHGDAVILG MSSLEQLEQN LAATEEGPLE DATA SEQUENCE PAVVDAFNQA WHLVAHECPN YFR 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 38 R HA 0.000 nan 4.340 nan 0.000 0.208 38 R C 0.000 176.329 176.300 0.048 0.000 0.893 38 R CA 0.000 56.118 56.100 0.030 0.000 0.921 38 R CB 0.000 30.305 30.300 0.008 0.000 0.687 39 V N 3.207 123.152 119.914 0.053 0.000 2.509 39 V HA 0.361 4.479 4.120 -0.003 0.000 0.297 39 V C 0.820 177.013 176.094 0.166 0.000 1.014 39 V CA 0.619 62.957 62.300 0.063 0.000 1.127 39 V CB 0.584 32.389 31.823 -0.031 0.000 0.925 39 V HN 0.444 nan 8.190 nan 0.000 0.480 40 A N 5.200 128.077 122.820 0.095 0.000 2.296 40 A HA 0.671 4.989 4.320 -0.003 0.000 0.264 40 A C 0.375 178.029 177.584 0.116 0.000 1.097 40 A CA -0.304 51.800 52.037 0.112 0.000 0.811 40 A CB 0.519 19.541 19.000 0.037 0.000 1.072 40 A HN 0.757 nan 8.150 nan 0.000 0.495 41 S N -0.855 114.888 115.700 0.071 0.000 2.502 41 S HA 0.576 5.044 4.470 -0.003 0.000 0.304 41 S C -0.758 173.900 174.600 0.097 0.000 1.097 41 S CA -0.477 57.728 58.200 0.008 0.000 1.045 41 S CB 1.522 64.543 63.200 -0.299 0.000 1.019 41 S HN 0.590 nan 8.310 nan 0.000 0.481 42 V N 3.307 123.245 119.914 0.040 0.000 2.628 42 V HA 0.490 4.608 4.120 -0.003 0.000 0.306 42 V C -0.587 175.377 176.094 -0.216 0.000 1.045 42 V CA -0.885 61.415 62.300 -0.000 0.000 0.905 42 V CB 1.798 33.543 31.823 -0.130 0.000 0.997 42 V HN 0.734 nan 8.190 nan 0.000 0.436 43 L N 3.748 124.588 121.223 -0.637 0.000 2.278 43 L HA 0.698 5.036 4.340 -0.003 0.000 0.287 43 L C 0.713 177.387 176.870 -0.328 0.000 1.072 43 L CA 0.482 54.866 54.840 -0.760 0.000 0.819 43 L CB 0.684 41.947 42.059 -1.326 0.000 1.176 43 L HN 0.778 nan 8.230 nan 0.000 0.435 44 G N 2.138 110.811 108.800 -0.211 0.000 2.370 44 G HA2 0.407 4.365 3.960 -0.003 0.000 0.272 44 G HA3 0.407 4.365 3.960 -0.003 0.000 0.272 44 G C 0.411 175.215 174.900 -0.160 0.000 1.208 44 G CA 0.261 45.278 45.100 -0.139 0.000 0.856 44 G HN 0.765 nan 8.290 nan 0.000 0.500 45 T N 0.517 114.992 114.554 -0.130 0.000 3.252 45 T HA 0.143 4.492 4.350 -0.003 0.000 0.286 45 T C 1.693 176.280 174.700 -0.187 0.000 1.013 45 T CA -0.239 61.796 62.100 -0.108 0.000 0.914 45 T CB 0.001 68.859 68.868 -0.016 0.000 1.131 45 T HN 0.390 nan 8.240 nan 0.000 0.529 46 M N 0.749 120.070 119.600 -0.465 0.000 2.213 46 M HA 0.018 4.497 4.480 -0.003 0.000 0.263 46 M C 1.804 177.842 176.300 -0.436 0.000 1.062 46 M CA 1.693 56.487 55.300 -0.843 0.000 1.105 46 M CB 0.019 32.030 32.600 -0.981 0.000 1.385 46 M HN 0.165 nan 8.290 nan 0.000 0.417 47 E N 0.122 120.153 120.200 -0.282 0.000 2.478 47 E HA 0.144 4.493 4.350 -0.003 0.000 0.194 47 E C -0.148 176.384 176.600 -0.113 0.000 1.045 47 E CA 0.204 56.495 56.400 -0.183 0.000 0.868 47 E CB -0.090 29.522 29.700 -0.146 0.000 0.885 47 E HN 0.474 nan 8.360 nan 0.000 0.505 48 M N -0.235 119.306 119.600 -0.098 0.000 2.251 48 M HA 0.220 4.698 4.480 -0.003 0.000 0.346 48 M C 0.883 177.162 176.300 -0.034 0.000 1.499 48 M CA 0.772 56.041 55.300 -0.052 0.000 1.128 48 M CB 0.624 33.203 32.600 -0.035 0.000 1.809 48 M HN 0.268 nan 8.290 nan 0.000 0.464 49 G N 2.466 111.250 108.800 -0.026 0.000 2.176 49 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.232 49 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.232 49 G C 0.487 175.378 174.900 -0.016 0.000 0.986 49 G CA 0.527 45.618 45.100 -0.015 0.000 0.643 49 G HN 0.659 nan 8.290 nan 0.000 0.522 50 R N -0.811 119.669 120.500 -0.032 0.000 1.895 50 R HA 0.489 4.827 4.340 -0.003 0.000 0.129 50 R C 2.500 178.787 176.300 -0.022 0.000 2.021 50 R CA 0.721 56.804 56.100 -0.028 0.000 1.709 50 R CB -0.306 29.958 30.300 -0.060 0.000 1.397 50 R HN 0.055 nan 8.270 nan 0.000 0.484 51 R N -0.021 120.459 120.500 -0.034 0.000 2.148 51 R HA 0.227 4.566 4.340 -0.003 0.000 0.227 51 R C 0.390 176.679 176.300 -0.019 0.000 1.103 51 R CA 1.227 57.315 56.100 -0.021 0.000 0.983 51 R CB -0.552 29.733 30.300 -0.024 0.000 0.874 51 R HN 0.323 nan 8.270 nan 0.000 0.451 52 M N 2.047 121.630 119.600 -0.028 0.000 2.149 52 M HA 0.261 4.740 4.480 -0.003 0.000 0.342 52 M C -0.603 175.687 176.300 -0.015 0.000 1.068 52 M CA -0.816 54.471 55.300 -0.021 0.000 0.991 52 M CB 1.632 34.215 32.600 -0.028 0.000 1.596 52 M HN 0.219 nan 8.290 nan 0.000 0.439 53 D N 2.772 123.168 120.400 -0.007 0.000 2.393 53 D HA 0.235 4.874 4.640 -0.003 0.000 0.246 53 D C 0.925 177.224 176.300 -0.002 0.000 1.275 53 D CA -0.335 53.662 54.000 -0.003 0.000 0.979 53 D CB 0.599 41.400 40.800 0.000 0.000 1.101 53 D HN 0.577 nan 8.370 nan 0.000 0.505 54 A N -0.014 122.806 122.820 0.000 0.000 1.877 54 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 54 A C -0.375 177.212 177.584 0.006 0.000 1.186 54 A CA 1.577 53.616 52.037 0.003 0.000 0.620 54 A CB -1.792 17.210 19.000 0.004 0.000 0.822 54 A HN 0.577 nan 8.150 nan 0.000 0.443 55 P HA -0.178 nan 4.420 nan 0.000 0.215 55 P C 1.773 179.079 177.300 0.009 0.000 1.157 55 P CA 2.174 65.279 63.100 0.008 0.000 0.874 55 P CB -0.212 31.493 31.700 0.008 0.000 0.790 56 A N -0.623 122.201 122.820 0.006 0.000 1.908 56 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 56 A C 2.396 179.982 177.584 0.005 0.000 1.181 56 A CA 2.324 54.364 52.037 0.005 0.000 0.627 56 A CB -1.593 17.407 19.000 0.000 0.000 0.818 56 A HN 0.148 nan 8.150 nan 0.000 0.445 57 S N -0.124 115.576 115.700 0.001 0.000 2.356 57 S HA -0.067 4.402 4.470 -0.003 0.000 0.223 57 S C 2.325 176.930 174.600 0.010 0.000 1.032 57 S CA 1.289 59.488 58.200 -0.002 0.000 1.005 57 S CB -0.521 62.675 63.200 -0.006 0.000 0.867 57 S HN 0.818 nan 8.310 nan 0.000 0.449 58 A N 1.475 124.304 122.820 0.015 0.000 1.933 58 A HA 0.138 4.457 4.320 -0.003 0.000 0.218 58 A C 2.339 179.943 177.584 0.033 0.000 1.175 58 A CA 1.657 53.709 52.037 0.025 0.000 0.628 58 A CB -1.017 17.997 19.000 0.022 0.000 0.814 58 A HN 0.513 nan 8.150 nan 0.000 0.444 59 A N -0.109 122.728 122.820 0.028 0.000 1.933 59 A HA 0.183 4.502 4.320 -0.003 0.000 0.218 59 A C 2.485 180.097 177.584 0.048 0.000 1.175 59 A CA 1.964 54.022 52.037 0.034 0.000 0.628 59 A CB -0.966 18.050 19.000 0.026 0.000 0.814 59 A HN 0.999 nan 8.150 nan 0.000 0.444 60 A N -0.375 122.469 122.820 0.040 0.000 1.865 60 A HA -0.066 4.252 4.320 -0.003 0.000 0.217 60 A C 2.226 179.864 177.584 0.091 0.000 1.191 60 A CA 1.943 54.010 52.037 0.049 0.000 0.623 60 A CB -1.161 17.846 19.000 0.012 0.000 0.826 60 A HN 0.435 nan 8.150 nan 0.000 0.444 61 V N 0.102 120.060 119.914 0.074 0.000 2.324 61 V HA -0.313 3.806 4.120 -0.003 0.000 0.250 61 V C 2.674 178.875 176.094 0.178 0.000 1.060 61 V CA 2.495 64.868 62.300 0.123 0.000 1.042 61 V CB -0.862 31.008 31.823 0.079 0.000 0.650 61 V HN 0.657 nan 8.190 nan 0.000 0.450 62 R N 0.024 120.593 120.500 0.114 0.000 2.080 62 R HA -0.197 4.141 4.340 -0.003 0.000 0.236 62 R C 2.371 178.732 176.300 0.101 0.000 1.137 62 R CA 1.831 57.986 56.100 0.093 0.000 0.943 62 R CB -0.558 29.777 30.300 0.059 0.000 0.846 62 R HN 0.488 nan 8.270 nan 0.000 0.431 63 A N 0.414 123.299 122.820 0.108 0.000 1.917 63 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 63 A C 2.022 179.696 177.584 0.150 0.000 1.182 63 A CA 1.580 53.681 52.037 0.106 0.000 0.633 63 A CB -0.863 18.198 19.000 0.102 0.000 0.819 63 A HN 0.557 nan 8.150 nan 0.000 0.448 64 F N 0.592 120.578 119.950 0.060 0.000 2.075 64 F HA -0.131 4.394 4.527 -0.003 0.000 0.297 64 F C 1.953 177.829 175.800 0.126 0.000 1.113 64 F CA 1.857 59.920 58.000 0.104 0.000 1.218 64 F CB -0.348 38.695 39.000 0.072 0.000 0.984 64 F HN 0.143 nan 8.300 nan 0.000 0.472 65 L N 0.051 121.329 121.223 0.093 0.000 2.046 65 L HA -0.205 4.134 4.340 -0.003 0.000 0.208 65 L C 2.402 179.217 176.870 -0.092 0.000 1.077 65 L CA 1.579 56.400 54.840 -0.033 0.000 0.747 65 L CB -0.957 41.150 42.059 0.079 0.000 0.896 65 L HN 0.182 nan 8.230 nan 0.000 0.432 66 E N 0.180 120.358 120.200 -0.037 0.000 2.187 66 E HA -0.214 4.134 4.350 -0.003 0.000 0.199 66 E C 1.750 178.285 176.600 -0.109 0.000 1.004 66 E CA 0.874 57.243 56.400 -0.052 0.000 0.813 66 E CB 0.025 29.717 29.700 -0.014 0.000 0.736 66 E HN 0.358 nan 8.360 nan 0.000 0.468 67 R N -0.635 119.769 120.500 -0.159 0.000 2.335 67 R HA 0.058 4.397 4.340 -0.003 0.000 0.223 67 R C 1.203 177.199 176.300 -0.507 0.000 0.940 67 R CA 0.691 56.642 56.100 -0.248 0.000 1.086 67 R CB 0.511 30.727 30.300 -0.139 0.000 1.073 67 R HN 0.314 nan 8.270 nan 0.000 0.504 68 G N 0.903 109.447 108.800 -0.427 0.000 2.175 68 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.244 68 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.244 68 G C 0.156 174.752 174.900 -0.508 0.000 0.982 68 G CA -0.022 44.825 45.100 -0.422 0.000 0.641 68 G HN 0.410 nan 8.290 nan 0.000 0.527 69 H N -0.542 118.264 119.070 -0.439 0.000 2.509 69 H HA 0.631 5.185 4.556 -0.003 0.000 0.359 69 H C 0.820 175.932 175.328 -0.359 0.000 1.253 69 H CA 0.740 56.456 56.048 -0.554 0.000 1.373 69 H CB 1.556 30.567 29.762 -1.251 0.000 1.555 69 H HN 0.086 nan 8.280 nan 0.000 0.586 70 T N -0.336 114.275 114.554 0.096 0.000 3.029 70 T HA 0.029 4.378 4.350 -0.003 0.000 0.256 70 T C 0.232 175.125 174.700 0.322 0.000 0.914 70 T CA -0.069 62.147 62.100 0.193 0.000 0.880 70 T CB 0.730 69.664 68.868 0.110 0.000 1.246 70 T HN 0.519 nan 8.240 nan 0.000 0.523 71 E N 1.332 121.791 120.200 0.431 0.000 2.171 71 E HA 0.597 4.945 4.350 -0.003 0.000 0.271 71 E C -1.411 175.300 176.600 0.185 0.000 0.916 71 E CA -0.467 56.099 56.400 0.277 0.000 0.774 71 E CB 0.990 30.817 29.700 0.211 0.000 1.128 71 E HN 0.251 nan 8.360 nan 0.000 0.403 72 L N 3.320 124.604 121.223 0.102 0.000 2.365 72 L HA 0.457 4.795 4.340 -0.003 0.000 0.273 72 L C -0.787 176.112 176.870 0.048 0.000 1.000 72 L CA -0.924 53.910 54.840 -0.011 0.000 0.819 72 L CB 1.945 44.008 42.059 0.006 0.000 1.284 72 L HN 0.543 nan 8.230 nan 0.000 0.418 73 D N 1.229 121.641 120.400 0.019 0.000 2.414 73 D HA 0.461 5.099 4.640 -0.003 0.000 0.232 73 D C -0.457 175.911 176.300 0.113 0.000 1.070 73 D CA 0.023 54.074 54.000 0.085 0.000 0.839 73 D CB 1.586 42.434 40.800 0.080 0.000 1.079 73 D HN 0.478 nan 8.370 nan 0.000 0.521 74 T N 1.695 116.316 114.554 0.112 0.000 2.676 74 T HA 0.914 5.262 4.350 -0.003 0.000 0.269 74 T C -1.586 173.028 174.700 -0.143 0.000 0.952 74 T CA -0.284 61.904 62.100 0.147 0.000 1.040 74 T CB 1.083 70.020 68.868 0.115 0.000 1.352 74 T HN 0.502 nan 8.240 nan 0.000 0.554 75 A N -0.200 122.404 122.820 -0.359 0.000 2.597 75 A HA 0.585 4.903 4.320 -0.003 0.000 0.292 75 A C -0.026 177.422 177.584 -0.227 0.000 1.057 75 A CA -0.525 51.197 52.037 -0.525 0.000 0.674 75 A CB 0.139 18.378 19.000 -1.268 0.000 1.278 75 A HN 0.831 nan 8.150 nan 0.000 0.416 76 F N 1.774 121.621 119.950 -0.172 0.000 2.154 76 F HA -0.250 4.276 4.527 -0.003 0.000 0.301 76 F C 2.032 177.815 175.800 -0.029 0.000 1.087 76 F CA 3.197 61.165 58.000 -0.054 0.000 1.274 76 F CB -0.009 38.986 39.000 -0.008 0.000 1.009 76 F HN 0.645 nan 8.300 nan 0.000 0.485 77 M N -1.447 118.215 119.600 0.102 0.000 2.514 77 M HA 0.093 4.571 4.480 -0.003 0.000 0.258 77 M C -0.089 176.283 176.300 0.120 0.000 1.119 77 M CA 0.718 56.105 55.300 0.144 0.000 1.111 77 M CB -1.288 31.516 32.600 0.340 0.000 1.390 77 M HN 0.027 nan 8.290 nan 0.000 0.475 78 Y N 3.229 123.535 120.300 0.010 0.000 2.526 78 Y HA 0.136 4.685 4.550 -0.003 0.000 0.330 78 Y C 1.107 176.957 175.900 -0.084 0.000 1.156 78 Y CA -0.151 57.907 58.100 -0.070 0.000 1.419 78 Y CB 0.247 38.663 38.460 -0.073 0.000 1.250 78 Y HN 0.607 nan 8.280 nan 0.000 0.540 79 S N 1.816 117.558 115.700 0.071 0.000 3.427 79 S HA -0.326 4.142 4.470 -0.003 0.000 0.373 79 S C -0.154 174.460 174.600 0.024 0.000 0.973 79 S CA 0.682 58.895 58.200 0.021 0.000 1.218 79 S CB -1.750 61.448 63.200 -0.003 0.000 0.912 79 S HN 0.995 nan 8.310 nan 0.000 0.483 80 D N -0.406 120.015 120.400 0.035 0.000 2.751 80 D HA -0.225 4.413 4.640 -0.003 0.000 0.233 80 D C 1.207 177.448 176.300 -0.098 0.000 1.149 80 D CA 1.905 55.900 54.000 -0.007 0.000 0.682 80 D CB -1.618 39.200 40.800 0.029 0.000 1.068 80 D HN 1.917 nan 8.370 nan 0.000 0.429 81 G N -0.231 108.483 108.800 -0.143 0.000 2.195 81 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.246 81 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.246 81 G C 0.826 175.674 174.900 -0.088 0.000 0.984 81 G CA 0.748 45.732 45.100 -0.195 0.000 0.633 81 G HN 0.408 nan 8.290 nan 0.000 0.525 82 Q N 0.928 120.703 119.800 -0.041 0.000 2.245 82 Q HA 0.219 4.557 4.340 -0.003 0.000 0.201 82 Q C 2.619 178.618 176.000 -0.003 0.000 0.955 82 Q CA 1.978 57.770 55.803 -0.018 0.000 0.870 82 Q CB -0.328 28.405 28.738 -0.009 0.000 0.945 82 Q HN 0.604 nan 8.270 nan 0.000 0.461 83 S N 0.107 115.818 115.700 0.018 0.000 2.343 83 S HA -0.209 4.260 4.470 -0.003 0.000 0.219 83 S C 1.633 176.250 174.600 0.030 0.000 1.033 83 S CA 1.596 59.820 58.200 0.039 0.000 1.014 83 S CB -0.184 63.085 63.200 0.115 0.000 0.915 83 S HN 0.486 nan 8.310 nan 0.000 0.435 84 E N -0.128 120.085 120.200 0.021 0.000 2.058 84 E HA -0.126 4.223 4.350 -0.003 0.000 0.194 84 E C 2.245 178.850 176.600 0.008 0.000 0.997 84 E CA 1.749 58.158 56.400 0.015 0.000 0.801 84 E CB -0.447 29.253 29.700 -0.001 0.000 0.746 84 E HN 0.539 nan 8.360 nan 0.000 0.450 85 T N 1.226 115.777 114.554 -0.006 0.000 2.720 85 T HA -0.151 4.197 4.350 -0.003 0.000 0.268 85 T C 1.951 176.653 174.700 0.004 0.000 1.037 85 T CA 0.980 63.078 62.100 -0.004 0.000 1.144 85 T CB -0.190 68.670 68.868 -0.013 0.000 0.864 85 T HN 0.113 nan 8.240 nan 0.000 0.444 86 I N 0.561 121.134 120.570 0.005 0.000 2.179 86 I HA -0.131 4.038 4.170 -0.003 0.000 0.242 86 I C 2.254 178.379 176.117 0.013 0.000 1.088 86 I CA 1.201 62.506 61.300 0.007 0.000 1.357 86 I CB -0.328 37.674 38.000 0.005 0.000 1.051 86 I HN 0.200 nan 8.210 nan 0.000 0.409 87 L N 0.215 121.448 121.223 0.017 0.000 2.083 87 L HA -0.147 4.191 4.340 -0.003 0.000 0.209 87 L C 2.532 179.418 176.870 0.026 0.000 1.083 87 L CA 1.485 56.339 54.840 0.023 0.000 0.752 87 L CB -1.018 41.058 42.059 0.029 0.000 0.899 87 L HN 0.338 nan 8.230 nan 0.000 0.433 88 G N -0.802 108.012 108.800 0.023 0.000 2.534 88 G HA2 -0.097 3.862 3.960 -0.003 0.000 0.217 88 G HA3 -0.097 3.862 3.960 -0.003 0.000 0.217 88 G C 1.389 176.300 174.900 0.019 0.000 1.128 88 G CA 0.577 45.690 45.100 0.022 0.000 0.784 88 G HN 0.488 nan 8.290 nan 0.000 0.542 89 G N 0.166 108.976 108.800 0.016 0.000 3.141 89 G HA2 0.213 4.171 3.960 -0.003 0.000 0.218 89 G HA3 0.213 4.171 3.960 -0.003 0.000 0.218 89 G C 1.276 176.186 174.900 0.017 0.000 1.170 89 G CA -0.296 44.813 45.100 0.014 0.000 0.769 89 G HN 0.390 nan 8.290 nan 0.000 0.546 90 L N 0.425 121.661 121.223 0.021 0.000 2.599 90 L HA 0.206 4.544 4.340 -0.003 0.000 0.230 90 L C 1.911 178.796 176.870 0.025 0.000 1.141 90 L CA 0.351 55.205 54.840 0.024 0.000 0.877 90 L CB -0.091 41.986 42.059 0.030 0.000 1.009 90 L HN 0.286 nan 8.230 nan 0.000 0.447 91 G N 0.787 109.600 108.800 0.022 0.000 2.305 91 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.287 91 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.287 91 G C 0.683 175.599 174.900 0.026 0.000 1.036 91 G CA 0.292 45.405 45.100 0.022 0.000 0.887 91 G HN 0.402 nan 8.290 nan 0.000 0.505 92 L N -0.166 121.076 121.223 0.031 0.000 2.554 92 L HA 0.316 4.654 4.340 -0.003 0.000 0.226 92 L C 2.176 179.067 176.870 0.035 0.000 1.137 92 L CA 0.583 55.446 54.840 0.037 0.000 0.863 92 L CB -0.113 41.975 42.059 0.048 0.000 0.985 92 L HN 0.922 nan 8.230 nan 0.000 0.451 93 G N 1.334 110.152 108.800 0.029 0.000 2.295 93 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.287 93 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.287 93 G C 0.184 175.102 174.900 0.030 0.000 1.055 93 G CA -0.124 44.991 45.100 0.026 0.000 0.922 93 G HN 0.241 nan 8.290 nan 0.000 0.503 94 L N -0.182 121.062 121.223 0.035 0.000 2.483 94 L HA 0.466 4.804 4.340 -0.003 0.000 0.275 94 L C 1.667 178.558 176.870 0.036 0.000 1.220 94 L CA 0.941 55.807 54.840 0.042 0.000 0.833 94 L CB 0.058 42.146 42.059 0.048 0.000 1.102 94 L HN 1.284 nan 8.230 nan 0.000 0.490 100 R N 2.309 122.833 120.500 0.040 0.000 2.279 100 R HA 0.357 4.695 4.340 -0.003 0.000 0.195 100 R C 0.501 176.839 176.300 0.063 0.000 0.905 100 R CA 0.980 57.107 56.100 0.044 0.000 1.044 100 R CB 0.332 30.651 30.300 0.032 0.000 1.056 100 R HN 0.814 nan 8.270 nan 0.000 0.535 101 V N 3.347 123.304 119.914 0.073 0.000 2.572 101 V HA 0.281 4.399 4.120 -0.003 0.000 0.291 101 V C -0.067 176.088 176.094 0.101 0.000 1.039 101 V CA -0.070 62.290 62.300 0.102 0.000 1.055 101 V CB 1.239 33.124 31.823 0.104 0.000 0.969 101 V HN 0.211 nan 8.190 nan 0.000 0.482 102 K N 4.229 124.703 120.400 0.124 0.000 2.164 102 K HA 0.628 4.946 4.320 -0.003 0.000 0.258 102 K C -0.772 175.902 176.600 0.124 0.000 0.951 102 K CA -0.765 55.594 56.287 0.120 0.000 0.844 102 K CB 2.417 34.995 32.500 0.130 0.000 1.099 102 K HN 0.536 nan 8.250 nan 0.000 0.435 103 I N 1.097 121.733 120.570 0.110 0.000 2.465 103 I HA 0.468 4.636 4.170 -0.003 0.000 0.291 103 I C -1.175 175.011 176.117 0.116 0.000 1.014 103 I CA -0.473 60.890 61.300 0.106 0.000 1.093 103 I CB 1.715 39.768 38.000 0.088 0.000 1.267 103 I HN 0.686 nan 8.210 nan 0.000 0.431 104 A N 4.765 127.664 122.820 0.131 0.000 2.350 104 A HA 0.858 5.177 4.320 -0.003 0.000 0.324 104 A C -0.379 177.287 177.584 0.137 0.000 1.118 104 A CA -0.386 51.739 52.037 0.145 0.000 0.783 104 A CB 1.439 20.582 19.000 0.239 0.000 1.236 104 A HN 0.692 nan 8.150 nan 0.000 0.457 105 T N 0.477 115.115 114.554 0.140 0.000 2.742 105 T HA 0.718 5.067 4.350 -0.003 0.000 0.282 105 T C -1.400 173.314 174.700 0.024 0.000 1.025 105 T CA -0.606 61.547 62.100 0.088 0.000 1.020 105 T CB 1.025 69.970 68.868 0.128 0.000 1.317 105 T HN 0.677 nan 8.240 nan 0.000 0.538 106 K N 0.593 120.931 120.400 -0.102 0.000 2.525 106 K HA 0.729 5.047 4.320 -0.003 0.000 0.254 106 K C -1.374 175.121 176.600 -0.174 0.000 0.934 106 K CA -1.015 55.082 56.287 -0.316 0.000 0.802 106 K CB 2.188 34.364 32.500 -0.539 0.000 1.295 106 K HN 0.635 nan 8.250 nan 0.000 0.433 107 A N 2.063 124.686 122.820 -0.329 0.000 2.312 107 A HA 0.579 4.897 4.320 -0.003 0.000 0.328 107 A C -0.584 176.822 177.584 -0.297 0.000 1.158 107 A CA -0.607 51.300 52.037 -0.216 0.000 0.821 107 A CB 0.244 19.193 19.000 -0.085 0.000 1.170 107 A HN 0.921 nan 8.150 nan 0.000 0.490 108 N N 0.882 119.356 118.700 -0.376 0.000 2.312 108 N HA 0.684 5.422 4.740 -0.003 0.000 0.296 108 N C -2.664 172.478 175.510 -0.612 0.000 1.193 108 N CA -1.696 50.937 53.050 -0.694 0.000 0.773 108 N CB 2.087 39.896 38.487 -1.130 0.000 1.435 108 N HN 0.155 nan 8.380 nan 0.000 0.484 109 P HA 0.146 nan 4.420 nan 0.000 0.261 109 P C -0.586 176.569 177.300 -0.242 0.000 1.268 109 P CA 0.098 62.936 63.100 -0.437 0.000 0.833 109 P CB 0.137 31.598 31.700 -0.397 0.000 1.231 110 W N 1.283 122.551 121.300 -0.054 0.000 2.129 110 W HA 0.151 4.809 4.660 -0.002 0.000 0.349 110 W C 0.694 177.216 176.519 0.005 0.000 1.279 110 W CA 0.238 57.569 57.345 -0.023 0.000 1.306 110 W CB -0.544 28.908 29.460 -0.013 0.000 1.140 110 W HN 0.072 nan 8.180 nan 0.000 0.613 111 D N -0.205 120.351 120.400 0.259 0.000 2.772 111 D HA -0.153 4.486 4.640 -0.003 0.000 0.233 111 D C 1.174 177.536 176.300 0.103 0.000 1.143 111 D CA 1.979 56.071 54.000 0.153 0.000 0.700 111 D CB -1.445 39.454 40.800 0.165 0.000 1.076 111 D HN 0.805 nan 8.370 nan 0.000 0.430 112 G N -0.832 108.018 108.800 0.085 0.000 2.234 112 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.260 112 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.260 112 G C 0.325 175.239 174.900 0.023 0.000 0.987 112 G CA 0.685 45.813 45.100 0.048 0.000 0.625 112 G HN 0.517 nan 8.290 nan 0.000 0.532 113 K N 1.637 122.047 120.400 0.016 0.000 2.350 113 K HA 0.479 4.797 4.320 -0.003 0.000 0.279 113 K C 1.104 177.665 176.600 -0.065 0.000 1.027 113 K CA 0.379 56.644 56.287 -0.036 0.000 0.969 113 K CB 1.108 33.561 32.500 -0.077 0.000 0.954 113 K HN 0.479 nan 8.250 nan 0.000 0.474 114 S N 2.419 118.076 115.700 -0.072 0.000 2.495 114 S HA 0.296 4.765 4.470 -0.003 0.000 0.273 114 S C 0.646 175.168 174.600 -0.130 0.000 1.156 114 S CA -0.834 57.315 58.200 -0.084 0.000 1.032 114 S CB 0.247 63.416 63.200 -0.052 0.000 1.160 114 S HN 0.551 nan 8.310 nan 0.000 0.489 115 L N 0.614 121.767 121.223 -0.117 0.000 3.062 115 L HA 0.323 4.662 4.340 -0.003 0.000 0.255 115 L C 0.011 176.844 176.870 -0.062 0.000 1.274 115 L CA -0.333 54.442 54.840 -0.108 0.000 1.047 115 L CB -0.022 41.965 42.059 -0.119 0.000 1.402 115 L HN 0.462 nan 8.230 nan 0.000 0.550 116 K N 0.547 120.915 120.400 -0.052 0.000 2.319 116 K HA 0.123 4.441 4.320 -0.003 0.000 0.265 116 K C -1.524 175.051 176.600 -0.042 0.000 1.000 116 K CA -1.429 54.837 56.287 -0.033 0.000 0.943 116 K CB 0.564 33.049 32.500 -0.026 0.000 0.950 116 K HN -0.209 nan 8.250 nan 0.000 0.485 117 P HA -0.268 nan 4.420 nan 0.000 0.217 117 P C 1.193 178.458 177.300 -0.058 0.000 1.162 117 P CA 2.349 65.418 63.100 -0.053 0.000 0.901 117 P CB -0.133 31.532 31.700 -0.059 0.000 0.793 118 D N -0.974 119.396 120.400 -0.051 0.000 2.123 118 D HA -0.204 4.435 4.640 -0.003 0.000 0.196 118 D C 2.155 178.417 176.300 -0.062 0.000 0.992 118 D CA 1.862 55.831 54.000 -0.052 0.000 0.833 118 D CB -1.286 39.491 40.800 -0.039 0.000 0.954 118 D HN 0.213 nan 8.370 nan 0.000 0.455 119 S N -0.951 114.707 115.700 -0.070 0.000 2.368 119 S HA -0.095 4.374 4.470 -0.003 0.000 0.224 119 S C 2.305 176.831 174.600 -0.124 0.000 1.029 119 S CA 1.583 59.721 58.200 -0.103 0.000 0.988 119 S CB -0.278 62.857 63.200 -0.108 0.000 0.838 119 S HN 0.441 nan 8.310 nan 0.000 0.462 120 V N 2.519 122.384 119.914 -0.080 0.000 2.295 120 V HA -0.147 3.971 4.120 -0.003 0.000 0.246 120 V C 2.683 178.750 176.094 -0.046 0.000 1.049 120 V CA 2.249 64.534 62.300 -0.025 0.000 1.024 120 V CB -0.854 30.987 31.823 0.030 0.000 0.648 120 V HN 0.515 nan 8.190 nan 0.000 0.447 121 R N 0.070 120.526 120.500 -0.073 0.000 2.083 121 R HA -0.198 4.140 4.340 -0.003 0.000 0.237 121 R C 2.609 178.858 176.300 -0.085 0.000 1.137 121 R CA 2.058 58.102 56.100 -0.093 0.000 0.951 121 R CB -0.554 29.697 30.300 -0.082 0.000 0.851 121 R HN 0.457 nan 8.270 nan 0.000 0.434 122 S N -0.006 115.647 115.700 -0.079 0.000 2.368 122 S HA -0.180 4.288 4.470 -0.003 0.000 0.225 122 S C 1.911 176.473 174.600 -0.063 0.000 1.030 122 S CA 1.477 59.642 58.200 -0.058 0.000 0.999 122 S CB -0.084 63.081 63.200 -0.058 0.000 0.844 122 S HN 0.496 nan 8.310 nan 0.000 0.459 123 Q N -0.141 119.546 119.800 -0.188 0.000 2.046 123 Q HA -0.079 4.260 4.340 -0.003 0.000 0.200 123 Q C 2.221 178.224 176.000 0.005 0.000 0.975 123 Q CA 1.447 57.047 55.803 -0.339 0.000 0.836 123 Q CB -0.325 27.998 28.738 -0.693 0.000 0.896 123 Q HN 0.460 nan 8.270 nan 0.000 0.428 124 L N 1.321 122.522 121.223 -0.036 0.000 2.027 124 L HA -0.159 4.179 4.340 -0.003 0.000 0.206 124 L C 1.806 178.653 176.870 -0.039 0.000 1.074 124 L CA 1.861 56.645 54.840 -0.092 0.000 0.745 124 L CB -0.390 41.387 42.059 -0.470 0.000 0.898 124 L HN 0.135 nan 8.230 nan 0.000 0.433 125 E N -1.257 118.919 120.200 -0.040 0.000 2.110 125 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 125 E C 1.919 178.545 176.600 0.044 0.000 0.988 125 E CA 1.670 58.063 56.400 -0.011 0.000 0.804 125 E CB -0.118 29.568 29.700 -0.023 0.000 0.745 125 E HN 0.528 nan 8.360 nan 0.000 0.458 126 T N 0.103 114.720 114.554 0.105 0.000 2.821 126 T HA -0.098 4.251 4.350 -0.003 0.000 0.267 126 T C 2.069 176.854 174.700 0.141 0.000 1.046 126 T CA 1.142 63.336 62.100 0.157 0.000 1.139 126 T CB -0.100 68.957 68.868 0.316 0.000 0.871 126 T HN 0.040 nan 8.240 nan 0.000 0.454 127 S N 1.239 117.052 115.700 0.188 0.000 2.382 127 S HA 0.055 4.523 4.470 -0.003 0.000 0.228 127 S C 2.008 176.655 174.600 0.079 0.000 1.027 127 S CA 0.782 59.069 58.200 0.146 0.000 0.991 127 S CB -0.404 62.915 63.200 0.198 0.000 0.823 127 S HN 0.363 nan 8.310 nan 0.000 0.469 128 L N 1.383 122.640 121.223 0.057 0.000 2.046 128 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 128 L C 3.015 179.901 176.870 0.027 0.000 1.077 128 L CA 1.689 56.548 54.840 0.031 0.000 0.747 128 L CB -0.787 41.276 42.059 0.006 0.000 0.896 128 L HN 0.381 nan 8.230 nan 0.000 0.432 129 K N 0.605 121.022 120.400 0.029 0.000 2.057 129 K HA -0.159 4.160 4.320 -0.003 0.000 0.206 129 K C 2.120 178.732 176.600 0.020 0.000 1.050 129 K CA 1.467 57.767 56.287 0.021 0.000 0.935 129 K CB -0.728 31.785 32.500 0.022 0.000 0.715 129 K HN 0.336 nan 8.250 nan 0.000 0.439 130 R N -0.151 120.362 120.500 0.023 0.000 2.075 130 R HA 0.120 4.458 4.340 -0.003 0.000 0.232 130 R C 2.380 178.690 176.300 0.017 0.000 1.126 130 R CA 1.418 57.525 56.100 0.012 0.000 0.963 130 R CB -0.432 29.867 30.300 -0.001 0.000 0.858 130 R HN 0.351 nan 8.270 nan 0.000 0.435 131 L N 1.153 122.392 121.223 0.027 0.000 2.552 131 L HA -0.041 4.297 4.340 -0.003 0.000 0.227 131 L C 0.169 177.054 176.870 0.026 0.000 1.146 131 L CA 0.351 55.210 54.840 0.031 0.000 0.858 131 L CB -0.345 41.739 42.059 0.042 0.000 0.969 131 L HN 0.266 nan 8.230 nan 0.000 0.451 132 Q N -0.046 119.767 119.800 0.021 0.000 2.439 132 Q HA -0.234 4.104 4.340 -0.003 0.000 0.325 132 Q C -0.337 175.673 176.000 0.018 0.000 1.372 132 Q CA 0.636 56.449 55.803 0.017 0.000 0.909 132 Q CB -2.103 26.644 28.738 0.015 0.000 1.167 132 Q HN 0.682 nan 8.270 nan 0.000 0.418 133 C N -3.444 115.867 119.300 0.018 0.000 3.086 133 C HA 0.667 5.125 4.460 -0.003 0.000 0.311 133 C C -1.669 173.327 174.990 0.010 0.000 1.260 133 C CA -1.396 57.633 59.018 0.017 0.000 1.426 133 C CB 1.945 29.701 27.740 0.027 0.000 1.826 133 C HN 0.217 nan 8.230 nan 0.000 0.474 134 P HA 0.018 nan 4.420 nan 0.000 0.227 134 P C -0.132 177.159 177.300 -0.014 0.000 1.161 134 P CA 1.292 64.385 63.100 -0.011 0.000 0.788 134 P CB 0.298 31.989 31.700 -0.016 0.000 0.822 135 Q N -0.449 119.354 119.800 0.004 0.000 2.426 135 Q HA 0.469 4.808 4.340 -0.003 0.000 0.278 135 Q C -1.267 174.765 176.000 0.054 0.000 1.007 135 Q CA -1.023 54.790 55.803 0.017 0.000 0.850 135 Q CB 2.304 31.040 28.738 -0.004 0.000 1.427 135 Q HN -0.130 nan 8.270 nan 0.000 0.391 136 V N -0.499 119.471 119.914 0.093 0.000 2.837 136 V HA 0.380 4.498 4.120 -0.003 0.000 0.310 136 V C 0.182 176.362 176.094 0.143 0.000 1.059 136 V CA -0.236 62.134 62.300 0.116 0.000 1.004 136 V CB 1.635 33.539 31.823 0.134 0.000 1.045 136 V HN 0.976 nan 8.190 nan 0.000 0.465 137 D N 0.945 121.416 120.400 0.119 0.000 2.234 137 D HA 0.109 4.748 4.640 -0.003 0.000 0.205 137 D C 0.111 176.476 176.300 0.109 0.000 0.962 137 D CA 1.303 55.371 54.000 0.114 0.000 0.855 137 D CB 0.702 41.561 40.800 0.099 0.000 0.951 137 D HN 0.431 nan 8.370 nan 0.000 0.500 138 L N 0.130 121.395 121.223 0.071 0.000 2.470 138 L HA 0.391 4.730 4.340 -0.003 0.000 0.268 138 L C -1.937 174.872 176.870 -0.102 0.000 0.964 138 L CA -0.857 53.936 54.840 -0.078 0.000 0.839 138 L CB 2.124 44.074 42.059 -0.181 0.000 1.276 138 L HN -0.279 nan 8.230 nan 0.000 0.403 139 F N 5.083 124.744 119.950 -0.480 0.000 2.449 139 F HA 0.638 5.164 4.527 -0.002 0.000 0.342 139 F C -1.477 173.961 175.800 -0.605 0.000 1.127 139 F CA -0.573 57.093 58.000 -0.556 0.000 0.975 139 F CB 1.092 39.524 39.000 -0.946 0.000 1.146 139 F HN 0.440 nan 8.300 nan 0.000 0.444 140 Y N 5.368 125.093 120.300 -0.958 0.000 2.420 140 Y HA 0.512 5.061 4.550 -0.002 0.000 0.334 140 Y C -0.296 175.009 175.900 -0.993 0.000 1.094 140 Y CA -0.939 56.672 58.100 -0.815 0.000 1.126 140 Y CB 1.454 39.580 38.460 -0.557 0.000 1.217 140 Y HN 0.368 nan 8.280 nan 0.000 0.462 141 L N 3.378 124.315 121.223 -0.477 0.000 2.325 141 L HA 0.152 4.490 4.340 -0.003 0.000 0.284 141 L C 1.224 178.031 176.870 -0.105 0.000 1.089 141 L CA 0.090 54.757 54.840 -0.288 0.000 0.836 141 L CB 0.308 42.273 42.059 -0.157 0.000 1.184 141 L HN 0.868 nan 8.230 nan 0.000 0.444 142 H N 3.098 121.980 119.070 -0.314 0.000 2.395 142 H HA 0.166 4.720 4.556 -0.003 0.000 0.299 142 H C 0.577 175.759 175.328 -0.243 0.000 1.070 142 H CA 0.697 56.547 56.048 -0.329 0.000 1.356 142 H CB 0.525 30.006 29.762 -0.467 0.000 1.401 142 H HN 0.742 nan 8.280 nan 0.000 0.524 143 A N -0.211 122.501 122.820 -0.180 0.000 2.612 143 A HA 0.424 4.743 4.320 -0.003 0.000 0.293 143 A C -2.755 174.529 177.584 -0.500 0.000 1.075 143 A CA -1.490 50.399 52.037 -0.247 0.000 0.680 143 A CB 0.999 19.956 19.000 -0.071 0.000 1.279 143 A HN -0.006 nan 8.150 nan 0.000 0.411 144 P HA 0.209 nan 4.420 nan 0.000 0.266 144 P C -1.077 175.831 177.300 -0.653 0.000 1.195 144 P CA 0.400 62.891 63.100 -1.015 0.000 0.768 144 P CB 0.475 31.391 31.700 -1.306 0.000 0.838 145 D N 1.511 121.643 120.400 -0.447 0.000 2.473 145 D HA 0.065 4.703 4.640 -0.003 0.000 0.226 145 D C 0.589 176.757 176.300 -0.219 0.000 1.089 145 D CA -0.225 53.606 54.000 -0.282 0.000 0.883 145 D CB 0.023 40.724 40.800 -0.164 0.000 1.029 145 D HN 0.349 nan 8.370 nan 0.000 0.517 146 H N 2.033 121.085 119.070 -0.031 0.000 2.556 146 H HA 0.109 4.663 4.556 -0.003 0.000 0.268 146 H C 1.646 176.986 175.328 0.021 0.000 0.996 146 H CA 0.744 56.794 56.048 0.003 0.000 1.157 146 H CB 0.495 30.266 29.762 0.016 0.000 1.355 146 H HN 0.511 nan 8.280 nan 0.000 0.597 147 G N -0.000 108.856 108.800 0.093 0.000 2.939 147 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.210 147 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.210 147 G C 0.224 175.152 174.900 0.047 0.000 1.160 147 G CA 0.065 45.206 45.100 0.068 0.000 0.770 147 G HN 0.138 nan 8.290 nan 0.000 0.543 148 T N 2.106 116.681 114.554 0.036 0.000 2.841 148 T HA 0.477 4.825 4.350 -0.003 0.000 0.285 148 T C -2.818 171.911 174.700 0.047 0.000 0.991 148 T CA -0.983 61.135 62.100 0.029 0.000 0.966 148 T CB 2.585 71.454 68.868 0.002 0.000 0.962 148 T HN -0.166 nan 8.240 nan 0.000 0.438 149 P HA 0.102 nan 4.420 nan 0.000 0.267 149 P C 1.018 178.365 177.300 0.079 0.000 1.205 149 P CA -0.263 62.883 63.100 0.077 0.000 0.765 149 P CB 0.690 32.435 31.700 0.076 0.000 0.828 150 V N 3.219 123.188 119.914 0.092 0.000 2.626 150 V HA -0.218 3.900 4.120 -0.003 0.000 0.252 150 V C 2.059 178.220 176.094 0.113 0.000 1.067 150 V CA 2.043 64.397 62.300 0.091 0.000 1.081 150 V CB -0.808 31.073 31.823 0.097 0.000 0.686 150 V HN 0.637 nan 8.190 nan 0.000 0.468 151 E N -0.227 120.058 120.200 0.143 0.000 2.110 151 E HA -0.264 4.084 4.350 -0.003 0.000 0.193 151 E C 2.099 178.823 176.600 0.206 0.000 0.988 151 E CA 1.766 58.306 56.400 0.232 0.000 0.804 151 E CB -0.130 29.689 29.700 0.199 0.000 0.745 151 E HN 0.758 nan 8.360 nan 0.000 0.458 152 E N -0.451 119.827 120.200 0.130 0.000 2.038 152 E HA -0.179 4.169 4.350 -0.003 0.000 0.195 152 E C 2.152 178.780 176.600 0.046 0.000 1.000 152 E CA 1.835 58.291 56.400 0.094 0.000 0.803 152 E CB -0.112 29.627 29.700 0.064 0.000 0.750 152 E HN 0.285 nan 8.360 nan 0.000 0.448 153 T N 1.755 116.329 114.554 0.034 0.000 2.665 153 T HA -0.169 4.179 4.350 -0.003 0.000 0.268 153 T C 1.987 176.678 174.700 -0.015 0.000 1.035 153 T CA 1.067 63.169 62.100 0.003 0.000 1.151 153 T CB -0.264 68.607 68.868 0.005 0.000 0.862 153 T HN 0.087 nan 8.240 nan 0.000 0.438 154 L N -0.258 120.971 121.223 0.010 0.000 2.141 154 L HA -0.069 4.269 4.340 -0.003 0.000 0.209 154 L C 2.564 179.249 176.870 -0.308 0.000 1.094 154 L CA 1.297 56.126 54.840 -0.018 0.000 0.763 154 L CB -0.648 41.525 42.059 0.191 0.000 0.908 154 L HN 0.449 nan 8.230 nan 0.000 0.437 155 H N -0.045 118.650 119.070 -0.625 0.000 2.387 155 H HA -0.158 4.396 4.556 -0.003 0.000 0.299 155 H C 2.235 177.266 175.328 -0.496 0.000 1.090 155 H CA 0.926 56.402 56.048 -0.954 0.000 1.332 155 H CB 0.421 29.836 29.762 -0.578 0.000 1.386 155 H HN 0.373 nan 8.280 nan 0.000 0.516 156 A N 0.283 122.957 122.820 -0.244 0.000 1.877 156 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 156 A C 2.727 180.243 177.584 -0.113 0.000 1.186 156 A CA 1.464 53.388 52.037 -0.189 0.000 0.620 156 A CB -1.149 17.794 19.000 -0.095 0.000 0.822 156 A HN 0.612 nan 8.150 nan 0.000 0.443 157 C N -1.150 118.133 119.300 -0.029 0.000 2.429 157 C HA -0.104 4.355 4.460 -0.003 0.000 0.277 157 C C 2.861 177.930 174.990 0.132 0.000 1.262 157 C CA 1.410 60.534 59.018 0.177 0.000 1.733 157 C CB -1.140 26.713 27.740 0.189 0.000 2.010 157 C HN 0.800 nan 8.230 nan 0.000 0.483 158 Q N 1.605 121.336 119.800 -0.114 0.000 2.030 158 Q HA -0.231 4.107 4.340 -0.003 0.000 0.204 158 Q C 2.223 178.128 176.000 -0.158 0.000 0.986 158 Q CA 2.196 57.897 55.803 -0.170 0.000 0.843 158 Q CB -0.456 27.957 28.738 -0.542 0.000 0.904 158 Q HN 0.575 nan 8.270 nan 0.000 0.420 159 R N -0.322 120.028 120.500 -0.251 0.000 2.083 159 R HA -0.085 4.253 4.340 -0.003 0.000 0.237 159 R C 2.212 178.402 176.300 -0.183 0.000 1.137 159 R CA 1.838 57.799 56.100 -0.232 0.000 0.951 159 R CB -0.616 29.505 30.300 -0.298 0.000 0.851 159 R HN 0.455 nan 8.270 nan 0.000 0.434 160 L N -0.901 120.238 121.223 -0.141 0.000 2.093 160 L HA -0.151 4.188 4.340 -0.003 0.000 0.208 160 L C 2.426 179.088 176.870 -0.346 0.000 1.085 160 L CA 1.605 56.355 54.840 -0.151 0.000 0.755 160 L CB -0.554 41.502 42.059 -0.006 0.000 0.904 160 L HN 0.387 nan 8.230 nan 0.000 0.435 161 H N 0.188 118.879 119.070 -0.631 0.000 2.357 161 H HA -0.151 4.404 4.556 -0.002 0.000 0.301 161 H C 2.279 177.339 175.328 -0.447 0.000 1.082 161 H CA 1.625 57.137 56.048 -0.894 0.000 1.342 161 H CB 0.100 29.382 29.762 -0.800 0.000 1.389 161 H HN 0.291 nan 8.280 nan 0.000 0.511 162 Q N 0.123 119.713 119.800 -0.349 0.000 2.181 162 Q HA -0.165 4.173 4.340 -0.003 0.000 0.205 162 Q C 1.759 177.590 176.000 -0.282 0.000 0.980 162 Q CA 1.615 57.244 55.803 -0.290 0.000 0.862 162 Q CB -0.030 28.615 28.738 -0.155 0.000 0.905 162 Q HN 0.711 nan 8.270 nan 0.000 0.429 163 E N -0.430 119.610 120.200 -0.266 0.000 2.482 163 E HA 0.020 4.368 4.350 -0.003 0.000 0.196 163 E C 0.741 177.203 176.600 -0.230 0.000 1.047 163 E CA 0.279 56.552 56.400 -0.212 0.000 0.869 163 E CB 0.182 29.778 29.700 -0.174 0.000 0.836 163 E HN 0.514 nan 8.360 nan 0.000 0.520 164 G N 1.986 110.589 108.800 -0.328 0.000 2.160 164 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.244 164 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.244 164 G C 0.848 175.617 174.900 -0.219 0.000 1.022 164 G CA 0.377 45.299 45.100 -0.296 0.000 0.741 164 G HN 0.083 nan 8.290 nan 0.000 0.508 165 K N -0.940 119.316 120.400 -0.239 0.000 2.296 165 K HA 0.231 4.549 4.320 -0.003 0.000 0.200 165 K C 0.839 177.439 176.600 0.000 0.000 1.048 165 K CA 1.283 57.495 56.287 -0.124 0.000 0.966 165 K CB 0.019 32.445 32.500 -0.123 0.000 0.754 165 K HN 1.004 nan 8.250 nan 0.000 0.466 166 F N -3.766 116.139 119.950 -0.075 0.000 2.654 166 F HA 0.347 4.872 4.527 -0.002 0.000 0.308 166 F C 0.524 176.398 175.800 0.124 0.000 1.108 166 F CA -1.227 56.774 58.000 0.000 0.000 0.957 166 F CB 0.632 39.620 39.000 -0.020 0.000 1.309 166 F HN -0.358 nan 8.300 nan 0.000 0.446 167 V N 0.159 120.276 119.914 0.339 0.000 2.403 167 V HA 0.158 4.277 4.120 -0.003 0.000 0.239 167 V C 0.453 176.741 176.094 0.323 0.000 1.041 167 V CA 0.959 63.414 62.300 0.258 0.000 1.051 167 V CB -0.321 31.592 31.823 0.150 0.000 0.704 167 V HN 0.784 nan 8.190 nan 0.000 0.472 168 E N 0.023 120.404 120.200 0.302 0.000 2.207 168 E HA 0.519 4.868 4.350 -0.003 0.000 0.270 168 E C -1.396 175.248 176.600 0.073 0.000 0.927 168 E CA -0.760 55.727 56.400 0.144 0.000 0.799 168 E CB 2.580 32.277 29.700 -0.005 0.000 1.172 168 E HN 0.139 nan 8.360 nan 0.000 0.404 169 L N 1.498 122.701 121.223 -0.033 0.000 2.307 169 L HA 0.627 4.965 4.340 -0.003 0.000 0.282 169 L C -0.214 176.428 176.870 -0.380 0.000 1.051 169 L CA 0.101 54.785 54.840 -0.260 0.000 0.804 169 L CB 1.366 43.360 42.059 -0.107 0.000 1.197 169 L HN 0.571 nan 8.230 nan 0.000 0.431 170 G N 4.825 113.275 108.800 -0.584 0.000 2.569 170 G HA2 0.675 4.633 3.960 -0.003 0.000 0.300 170 G HA3 0.675 4.633 3.960 -0.003 0.000 0.300 170 G C -1.668 173.038 174.900 -0.323 0.000 1.269 170 G CA -0.748 44.002 45.100 -0.583 0.000 0.959 170 G HN 0.636 nan 8.290 nan 0.000 0.478 171 L N 0.280 121.383 121.223 -0.200 0.000 2.354 171 L HA 0.755 5.093 4.340 -0.003 0.000 0.269 171 L C -0.055 176.587 176.870 -0.381 0.000 1.005 171 L CA -0.903 53.767 54.840 -0.284 0.000 0.819 171 L CB 2.382 44.186 42.059 -0.426 0.000 1.311 171 L HN 0.543 nan 8.230 nan 0.000 0.423 172 S N 1.321 116.880 115.700 -0.236 0.000 2.548 172 S HA 0.424 4.893 4.470 -0.003 0.000 0.276 172 S C -0.202 174.423 174.600 0.040 0.000 1.129 172 S CA -0.501 57.510 58.200 -0.315 0.000 0.931 172 S CB 0.867 63.901 63.200 -0.276 0.000 1.068 172 S HN 0.787 nan 8.310 nan 0.000 0.480 173 N N 1.162 119.961 118.700 0.165 0.000 2.782 173 N HA -0.173 4.566 4.740 -0.003 0.000 0.251 173 N C -1.159 174.509 175.510 0.264 0.000 1.101 173 N CA 1.021 54.275 53.050 0.340 0.000 0.764 173 N CB -1.708 36.916 38.487 0.228 0.000 1.122 173 N HN 0.654 nan 8.380 nan 0.000 0.561 174 Y N 0.700 121.176 120.300 0.293 0.000 2.299 174 Y HA 0.514 5.062 4.550 -0.003 0.000 0.326 174 Y C 1.231 177.335 175.900 0.341 0.000 1.164 174 Y CA -0.237 57.993 58.100 0.216 0.000 1.234 174 Y CB 0.902 39.431 38.460 0.114 0.000 1.219 174 Y HN 0.152 nan 8.280 nan 0.000 0.497 175 A N 1.227 124.087 122.820 0.067 0.000 2.366 175 A HA 0.180 4.499 4.320 -0.003 0.000 0.249 175 A C 1.459 179.041 177.584 -0.003 0.000 1.084 175 A CA 0.153 52.082 52.037 -0.180 0.000 0.794 175 A CB -0.030 18.437 19.000 -0.888 0.000 1.034 175 A HN 0.981 nan 8.150 nan 0.000 0.491 176 S N 1.135 116.953 115.700 0.198 0.000 2.387 176 S HA -0.213 4.255 4.470 -0.003 0.000 0.230 176 S C 1.657 176.328 174.600 0.119 0.000 1.035 176 S CA 1.913 60.215 58.200 0.170 0.000 1.014 176 S CB -0.742 62.587 63.200 0.215 0.000 0.836 176 S HN 1.050 nan 8.310 nan 0.000 0.466 177 W N 1.712 123.053 121.300 0.068 0.000 2.467 177 W HA 0.163 4.821 4.660 -0.003 0.000 0.275 177 W C 1.365 177.916 176.519 0.053 0.000 1.239 177 W CA 0.726 58.096 57.345 0.042 0.000 1.266 177 W CB -0.639 28.822 29.460 0.001 0.000 1.112 177 W HN 0.403 nan 8.180 nan 0.000 0.576 178 E N 1.266 121.140 120.200 -0.542 0.000 2.107 178 E HA -0.127 4.222 4.350 -0.003 0.000 0.191 178 E C 2.446 178.974 176.600 -0.121 0.000 0.982 178 E CA 1.278 57.443 56.400 -0.392 0.000 0.809 178 E CB -0.234 29.202 29.700 -0.440 0.000 0.756 178 E HN 0.058 nan 8.360 nan 0.000 0.459 179 V N 1.774 121.647 119.914 -0.069 0.000 2.287 179 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 179 V C 2.414 178.351 176.094 -0.260 0.000 1.053 179 V CA 1.969 64.204 62.300 -0.108 0.000 1.027 179 V CB -0.775 31.057 31.823 0.015 0.000 0.646 179 V HN 0.308 nan 8.190 nan 0.000 0.447 180 A N -0.410 122.300 122.820 -0.184 0.000 1.908 180 A HA -0.295 4.023 4.320 -0.003 0.000 0.218 180 A C 2.308 179.763 177.584 -0.216 0.000 1.181 180 A CA 2.107 53.966 52.037 -0.297 0.000 0.627 180 A CB -0.555 18.517 19.000 0.119 0.000 0.818 180 A HN 0.652 nan 8.150 nan 0.000 0.445 181 E N -0.154 120.021 120.200 -0.042 0.000 2.051 181 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 181 E C 1.926 178.489 176.600 -0.062 0.000 0.991 181 E CA 1.393 57.798 56.400 0.009 0.000 0.799 181 E CB -0.260 29.501 29.700 0.102 0.000 0.748 181 E HN 0.648 nan 8.360 nan 0.000 0.449 182 I N 0.680 121.184 120.570 -0.110 0.000 2.151 182 I HA -0.390 3.779 4.170 -0.003 0.000 0.243 182 I C 2.647 178.673 176.117 -0.152 0.000 1.080 182 I CA 1.155 62.383 61.300 -0.121 0.000 1.339 182 I CB -0.303 37.582 38.000 -0.192 0.000 1.039 182 I HN 0.381 nan 8.210 nan 0.000 0.409 183 C N 0.140 119.255 119.300 -0.308 0.000 2.446 183 C HA -0.140 4.319 4.460 -0.003 0.000 0.277 183 C C 2.998 177.895 174.990 -0.155 0.000 1.275 183 C CA 1.521 60.339 59.018 -0.333 0.000 1.727 183 C CB -1.136 26.100 27.740 -0.839 0.000 2.010 183 C HN 0.535 nan 8.230 nan 0.000 0.486 184 T N 1.485 115.959 114.554 -0.134 0.000 2.746 184 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 184 T C 1.735 176.409 174.700 -0.043 0.000 1.039 184 T CA 1.169 63.276 62.100 0.010 0.000 1.142 184 T CB -0.305 68.598 68.868 0.057 0.000 0.866 184 T HN 0.458 nan 8.240 nan 0.000 0.444 185 L N 0.412 121.594 121.223 -0.068 0.000 2.046 185 L HA -0.125 4.214 4.340 -0.003 0.000 0.208 185 L C 2.898 179.634 176.870 -0.224 0.000 1.077 185 L CA 1.019 55.786 54.840 -0.123 0.000 0.747 185 L CB -0.627 41.399 42.059 -0.054 0.000 0.896 185 L HN 0.396 nan 8.230 nan 0.000 0.432 186 C N -0.734 118.507 119.300 -0.099 0.000 2.432 186 C HA -0.174 4.284 4.460 -0.003 0.000 0.277 186 C C 3.069 177.983 174.990 -0.127 0.000 1.249 186 C CA 0.690 59.675 59.018 -0.056 0.000 1.725 186 C CB -0.694 27.098 27.740 0.087 0.000 2.028 186 C HN 0.392 nan 8.230 nan 0.000 0.477 187 K N 1.288 121.645 120.400 -0.071 0.000 2.032 187 K HA -0.160 4.159 4.320 -0.003 0.000 0.209 187 K C 2.331 178.861 176.600 -0.118 0.000 1.048 187 K CA 1.768 58.024 56.287 -0.053 0.000 0.927 187 K CB -1.068 31.439 32.500 0.011 0.000 0.712 187 K HN 0.878 nan 8.250 nan 0.000 0.441 188 S N 1.155 116.760 115.700 -0.158 0.000 2.402 188 S HA -0.109 4.359 4.470 -0.003 0.000 0.229 188 S C 1.647 176.072 174.600 -0.293 0.000 1.021 188 S CA 1.292 59.384 58.200 -0.180 0.000 0.974 188 S CB -0.386 62.723 63.200 -0.151 0.000 0.800 188 S HN 0.404 nan 8.310 nan 0.000 0.484 189 N N 1.538 119.923 118.700 -0.524 0.000 2.412 189 N HA 0.182 4.920 4.740 -0.003 0.000 0.184 189 N C 1.247 176.394 175.510 -0.605 0.000 1.101 189 N CA 0.792 53.352 53.050 -0.816 0.000 0.881 189 N CB -0.192 37.142 38.487 -1.921 0.000 0.969 189 N HN 0.695 nan 8.380 nan 0.000 0.459 190 G N 0.239 108.841 108.800 -0.329 0.000 2.221 190 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.265 190 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.265 190 G C -0.391 174.564 174.900 0.092 0.000 1.041 190 G CA -0.064 44.982 45.100 -0.091 0.000 0.807 190 G HN 0.166 nan 8.290 nan 0.000 0.502 191 W N -0.690 120.621 121.300 0.018 0.000 2.332 191 W HA 0.665 5.324 4.660 -0.003 0.000 0.351 191 W C 1.061 177.582 176.519 0.003 0.000 1.195 191 W CA -2.567 54.795 57.345 0.029 0.000 1.334 191 W CB 0.142 29.627 29.460 0.042 0.000 1.206 191 W HN 0.140 nan 8.180 nan 0.000 0.637 192 I N 2.577 123.289 120.570 0.236 0.000 2.752 192 I HA -0.125 4.044 4.170 -0.003 0.000 0.289 192 I C -0.283 175.876 176.117 0.069 0.000 1.197 192 I CA -0.094 61.238 61.300 0.053 0.000 1.432 192 I CB 0.236 38.122 38.000 -0.189 0.000 1.359 192 I HN 0.055 nan 8.210 nan 0.000 0.571 193 L N 10.204 131.442 121.223 0.024 0.000 2.375 193 L HA 0.401 4.739 4.340 -0.003 0.000 0.271 193 L C -1.905 174.942 176.870 -0.039 0.000 1.107 193 L CA -1.370 53.471 54.840 0.003 0.000 0.806 193 L CB 0.414 42.480 42.059 0.010 0.000 1.146 193 L HN 0.493 nan 8.230 nan 0.000 0.447 194 P HA 0.090 nan 4.420 nan 0.000 0.269 194 P C -0.151 177.096 177.300 -0.087 0.000 1.209 194 P CA -0.122 62.908 63.100 -0.116 0.000 0.776 194 P CB 0.607 32.213 31.700 -0.158 0.000 0.876 195 T N -1.991 112.493 114.554 -0.116 0.000 3.043 195 T HA 0.291 4.639 4.350 -0.003 0.000 0.272 195 T C 0.287 174.910 174.700 -0.128 0.000 0.990 195 T CA -0.155 61.891 62.100 -0.090 0.000 0.897 195 T CB 0.035 68.861 68.868 -0.071 0.000 1.111 195 T HN 0.197 nan 8.240 nan 0.000 0.529 196 V N 1.366 121.162 119.914 -0.197 0.000 2.686 196 V HA 0.527 4.645 4.120 -0.003 0.000 0.306 196 V C -1.800 174.223 176.094 -0.117 0.000 1.065 196 V CA -1.365 60.773 62.300 -0.271 0.000 0.894 196 V CB 2.271 33.758 31.823 -0.560 0.000 1.004 196 V HN 0.446 nan 8.190 nan 0.000 0.424 197 Y N 3.437 123.652 120.300 -0.142 0.000 2.328 197 Y HA 0.551 5.099 4.550 -0.003 0.000 0.336 197 Y C 0.057 175.837 175.900 -0.201 0.000 0.960 197 Y CA -0.280 57.797 58.100 -0.039 0.000 1.134 197 Y CB 1.720 40.227 38.460 0.078 0.000 1.166 197 Y HN 0.697 nan 8.280 nan 0.000 0.464 198 Q N 4.969 124.627 119.800 -0.237 0.000 2.368 198 Q HA 0.616 4.954 4.340 -0.003 0.000 0.256 198 Q C -0.966 175.001 176.000 -0.056 0.000 0.980 198 Q CA -0.614 55.049 55.803 -0.234 0.000 0.887 198 Q CB 1.091 29.599 28.738 -0.384 0.000 1.221 198 Q HN 0.948 nan 8.270 nan 0.000 0.458 199 G N 3.053 111.764 108.800 -0.149 0.000 2.642 199 G HA2 0.401 4.359 3.960 -0.003 0.000 0.293 199 G HA3 0.401 4.359 3.960 -0.003 0.000 0.293 199 G C -1.219 173.534 174.900 -0.246 0.000 1.341 199 G CA -0.934 44.310 45.100 0.240 0.000 0.916 199 G HN 0.682 nan 8.290 nan 0.000 0.474 200 M N 1.644 120.977 119.600 -0.444 0.000 2.268 200 M HA 0.422 4.900 4.480 -0.003 0.000 0.349 200 M C -1.644 174.740 176.300 0.141 0.000 1.485 200 M CA -0.047 54.957 55.300 -0.494 0.000 1.094 200 M CB 0.158 32.662 32.600 -0.161 0.000 1.843 200 M HN 0.530 nan 8.290 nan 0.000 0.460 201 Y N 5.486 125.787 120.300 0.000 0.000 2.376 201 Y HA 0.397 4.945 4.550 -0.003 0.000 0.321 201 Y C -1.577 174.352 175.900 0.049 0.000 1.189 201 Y CA -1.311 56.831 58.100 0.071 0.000 1.069 201 Y CB 1.066 39.676 38.460 0.250 0.000 1.292 201 Y HN 0.907 nan 8.280 nan 0.000 0.430 202 N N 1.906 120.465 118.700 -0.235 0.000 3.277 202 N HA 0.621 5.360 4.740 -0.003 0.000 0.278 202 N C -0.167 174.899 175.510 -0.741 0.000 1.544 202 N CA -0.421 52.396 53.050 -0.388 0.000 0.869 202 N CB 0.641 39.005 38.487 -0.204 0.000 1.584 202 N HN 0.422 nan 8.380 nan 0.000 0.564 203 A N -0.983 121.283 122.820 -0.925 0.000 2.070 203 A HA -0.035 4.284 4.320 -0.003 0.000 0.220 203 A C 1.328 178.395 177.584 -0.862 0.000 1.159 203 A CA 2.046 53.092 52.037 -1.651 0.000 0.656 203 A CB -1.206 16.747 19.000 -1.745 0.000 0.800 203 A HN 0.853 nan 8.150 nan 0.000 0.453 204 T N -4.414 109.913 114.554 -0.379 0.000 3.132 204 T HA 0.320 4.668 4.350 -0.003 0.000 0.274 204 T C 0.041 174.765 174.700 0.040 0.000 1.011 204 T CA 0.344 62.422 62.100 -0.036 0.000 0.899 204 T CB 0.092 69.007 68.868 0.078 0.000 1.089 204 T HN 0.079 nan 8.240 nan 0.000 0.543 205 T N 2.150 116.593 114.554 -0.186 0.000 3.103 205 T HA 0.419 4.767 4.350 -0.003 0.000 0.352 205 T C 0.160 174.695 174.700 -0.275 0.000 1.048 205 T CA -0.736 61.326 62.100 -0.064 0.000 1.175 205 T CB 0.965 69.930 68.868 0.161 0.000 1.029 205 T HN 0.203 nan 8.240 nan 0.000 0.498 206 R N 0.909 120.921 120.500 -0.814 0.000 2.629 206 R HA 0.221 4.559 4.340 -0.003 0.000 0.408 206 R C 1.789 177.816 176.300 -0.454 0.000 1.057 206 R CA -0.288 55.364 56.100 -0.748 0.000 1.119 206 R CB 0.503 29.976 30.300 -1.378 0.000 1.403 206 R HN 0.469 nan 8.270 nan 0.000 0.576 207 Q N 1.412 121.144 119.800 -0.113 0.000 2.152 207 Q HA -0.148 4.191 4.340 -0.003 0.000 0.206 207 Q C 1.913 177.887 176.000 -0.044 0.000 0.985 207 Q CA 2.180 58.062 55.803 0.132 0.000 0.863 207 Q CB 0.128 29.062 28.738 0.327 0.000 0.904 207 Q HN 0.337 nan 8.270 nan 0.000 0.422 208 V N -1.852 117.877 119.914 -0.308 0.000 2.688 208 V HA -0.220 3.899 4.120 -0.003 0.000 0.256 208 V C 1.481 177.087 176.094 -0.813 0.000 1.084 208 V CA 2.004 63.889 62.300 -0.691 0.000 1.103 208 V CB -0.716 30.625 31.823 -0.802 0.000 0.688 208 V HN 0.296 nan 8.190 nan 0.000 0.480 209 E N 0.831 120.522 120.200 -0.847 0.000 2.204 209 E HA -0.113 4.236 4.350 -0.003 0.000 0.194 209 E C 2.264 178.678 176.600 -0.311 0.000 0.989 209 E CA 1.655 57.571 56.400 -0.806 0.000 0.824 209 E CB -0.316 29.046 29.700 -0.565 0.000 0.756 209 E HN 0.746 nan 8.360 nan 0.000 0.477 210 T N 0.729 115.195 114.554 -0.146 0.000 2.732 210 T HA -0.081 4.267 4.350 -0.003 0.000 0.261 210 T C 1.611 176.320 174.700 0.015 0.000 1.040 210 T CA 1.115 63.211 62.100 -0.008 0.000 1.145 210 T CB -0.019 68.896 68.868 0.077 0.000 0.866 210 T HN 0.167 nan 8.240 nan 0.000 0.427 211 E N -0.508 119.710 120.200 0.031 0.000 2.414 211 E HA 0.227 4.576 4.350 -0.003 0.000 0.208 211 E C 1.872 178.501 176.600 0.048 0.000 0.820 211 E CA -0.136 56.308 56.400 0.073 0.000 1.143 211 E CB 0.044 29.832 29.700 0.148 0.000 1.150 211 E HN 0.103 nan 8.360 nan 0.000 0.540 212 L N 0.798 121.995 121.223 -0.044 0.000 2.005 212 L HA -0.077 4.262 4.340 -0.003 0.000 0.207 212 L C 1.964 178.818 176.870 -0.026 0.000 1.072 212 L CA 1.673 56.436 54.840 -0.129 0.000 0.744 212 L CB -0.418 41.329 42.059 -0.519 0.000 0.895 212 L HN -0.013 nan 8.230 nan 0.000 0.433 213 F N 0.279 120.025 119.950 -0.340 0.000 2.095 213 F HA -0.099 4.426 4.527 -0.002 0.000 0.298 213 F C -0.200 175.515 175.800 -0.141 0.000 1.104 213 F CA 1.325 59.151 58.000 -0.291 0.000 1.232 213 F CB -2.446 36.351 39.000 -0.338 0.000 0.987 213 F HN 0.183 nan 8.300 nan 0.000 0.475 214 P HA -0.171 nan 4.420 nan 0.000 0.216 214 P C 2.122 179.460 177.300 0.063 0.000 1.150 214 P CA 1.603 64.735 63.100 0.054 0.000 0.837 214 P CB -0.269 31.458 31.700 0.045 0.000 0.786 215 C N -0.970 118.384 119.300 0.090 0.000 2.432 215 C HA -0.114 4.345 4.460 -0.003 0.000 0.277 215 C C 2.589 177.725 174.990 0.243 0.000 1.249 215 C CA 0.769 59.903 59.018 0.193 0.000 1.725 215 C CB -1.834 26.016 27.740 0.182 0.000 2.028 215 C HN 0.081 nan 8.230 nan 0.000 0.477 216 L N 0.233 121.504 121.223 0.080 0.000 2.083 216 L HA -0.111 4.227 4.340 -0.003 0.000 0.209 216 L C 2.989 179.856 176.870 -0.004 0.000 1.083 216 L CA 1.592 56.453 54.840 0.035 0.000 0.752 216 L CB -0.759 41.234 42.059 -0.111 0.000 0.899 216 L HN 0.337 nan 8.230 nan 0.000 0.433 217 R N -1.150 119.313 120.500 -0.062 0.000 2.081 217 R HA -0.186 4.152 4.340 -0.003 0.000 0.235 217 R C 2.421 178.668 176.300 -0.089 0.000 1.131 217 R CA 1.331 57.352 56.100 -0.131 0.000 0.960 217 R CB -0.567 29.668 30.300 -0.109 0.000 0.856 217 R HN 0.448 nan 8.270 nan 0.000 0.436 218 H N -0.332 118.656 119.070 -0.137 0.000 2.387 218 H HA -0.107 4.448 4.556 -0.003 0.000 0.299 218 H C 1.008 176.111 175.328 -0.375 0.000 1.090 218 H CA 1.484 57.367 56.048 -0.276 0.000 1.332 218 H CB 0.161 29.696 29.762 -0.379 0.000 1.386 218 H HN 0.135 nan 8.280 nan 0.000 0.516 219 F N -0.231 119.669 119.950 -0.084 0.000 2.727 219 F HA 0.243 4.768 4.527 -0.003 0.000 0.302 219 F C 1.709 177.441 175.800 -0.113 0.000 1.097 219 F CA 0.730 58.661 58.000 -0.116 0.000 1.330 219 F CB 0.591 39.591 39.000 0.001 0.000 1.084 219 F HN 0.329 nan 8.300 nan 0.000 0.578 220 G N 1.206 110.008 108.800 0.004 0.000 2.204 220 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.244 220 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.244 220 G C -0.465 174.425 174.900 -0.016 0.000 1.062 220 G CA -0.444 44.632 45.100 -0.039 0.000 0.798 220 G HN 0.157 nan 8.290 nan 0.000 0.496 221 L N 0.778 122.000 121.223 -0.002 0.000 2.295 221 L HA 0.641 4.979 4.340 -0.003 0.000 0.285 221 L C 1.242 178.097 176.870 -0.024 0.000 1.035 221 L CA -0.926 53.913 54.840 -0.003 0.000 0.806 221 L CB 1.250 43.336 42.059 0.046 0.000 1.214 221 L HN 0.467 nan 8.230 nan 0.000 0.426 222 R N 1.901 122.394 120.500 -0.012 0.000 2.577 222 R HA 0.494 4.832 4.340 -0.003 0.000 0.269 222 R C -1.056 175.296 176.300 0.086 0.000 1.084 222 R CA -0.477 55.650 56.100 0.045 0.000 1.163 222 R CB 0.734 31.102 30.300 0.112 0.000 1.100 222 R HN 0.397 nan 8.270 nan 0.000 0.547 223 F N 1.749 121.697 119.950 -0.003 0.000 2.467 223 F HA 0.389 4.915 4.527 -0.003 0.000 0.336 223 F C -1.414 174.600 175.800 0.357 0.000 1.123 223 F CA -1.019 57.009 58.000 0.047 0.000 0.964 223 F CB 1.256 40.101 39.000 -0.258 0.000 1.136 223 F HN 0.360 nan 8.300 nan 0.000 0.447 224 Y N 4.600 124.682 120.300 -0.364 0.000 2.331 224 Y HA 0.623 5.171 4.550 -0.003 0.000 0.338 224 Y C 0.153 175.802 175.900 -0.418 0.000 0.976 224 Y CA -1.984 55.991 58.100 -0.208 0.000 1.137 224 Y CB 1.180 39.608 38.460 -0.053 0.000 1.172 224 Y HN 0.707 nan 8.280 nan 0.000 0.478 225 A N 5.366 128.239 122.820 0.089 0.000 2.289 225 A HA 0.565 4.883 4.320 -0.003 0.000 0.298 225 A C -0.823 176.867 177.584 0.177 0.000 1.208 225 A CA -0.445 51.722 52.037 0.216 0.000 0.845 225 A CB -0.328 18.966 19.000 0.491 0.000 1.125 225 A HN 0.680 nan 8.150 nan 0.000 0.517 226 Y N 0.888 121.280 120.300 0.152 0.000 2.596 226 Y HA 0.521 5.070 4.550 -0.003 0.000 0.326 226 Y C 0.351 176.373 175.900 0.203 0.000 1.167 226 Y CA -1.556 56.626 58.100 0.136 0.000 1.246 226 Y CB 0.343 38.862 38.460 0.098 0.000 1.347 226 Y HN 0.814 nan 8.280 nan 0.000 0.515 227 N N 0.914 119.916 118.700 0.504 0.000 2.714 227 N HA -0.164 4.574 4.740 -0.003 0.000 0.252 227 N C -2.247 173.363 175.510 0.167 0.000 1.014 227 N CA 0.365 53.641 53.050 0.378 0.000 0.735 227 N CB -0.506 38.302 38.487 0.535 0.000 0.924 227 N HN 0.633 nan 8.380 nan 0.000 0.540 228 P HA -0.125 nan 4.420 nan 0.000 0.226 228 P C 0.698 177.999 177.300 0.001 0.000 1.153 228 P CA 1.074 64.201 63.100 0.046 0.000 0.777 228 P CB 0.268 32.003 31.700 0.058 0.000 0.794 229 L N -1.147 120.086 121.223 0.018 0.000 2.965 229 L HA 0.449 4.787 4.340 -0.003 0.000 0.254 229 L C 0.612 177.431 176.870 -0.085 0.000 1.220 229 L CA -0.428 54.404 54.840 -0.012 0.000 1.023 229 L CB -0.437 41.645 42.059 0.039 0.000 1.355 229 L HN -0.150 nan 8.230 nan 0.000 0.545 230 A N 0.408 123.103 122.820 -0.208 0.000 2.560 230 A HA -0.136 4.182 4.320 -0.003 0.000 0.299 230 A C 1.501 178.962 177.584 -0.205 0.000 1.484 230 A CA 0.794 52.406 52.037 -0.709 0.000 0.749 230 A CB -1.848 16.593 19.000 -0.933 0.000 1.072 230 A HN 1.063 nan 8.150 nan 0.000 0.426 231 G N -1.833 107.083 108.800 0.193 0.000 2.166 231 G HA2 0.185 4.143 3.960 -0.003 0.000 0.260 231 G HA3 0.185 4.143 3.960 -0.003 0.000 0.260 231 G C 1.190 176.289 174.900 0.332 0.000 0.986 231 G CA 1.096 46.378 45.100 0.303 0.000 0.683 231 G HN 3.039 nan 8.290 nan 0.000 0.527 232 G N -1.892 107.082 108.800 0.291 0.000 2.201 232 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.212 232 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.212 232 G C 1.067 176.178 174.900 0.352 0.000 0.994 232 G CA 0.613 45.915 45.100 0.337 0.000 0.644 232 G HN 1.231 nan 8.290 nan 0.000 0.508 233 L N 0.805 122.166 121.223 0.229 0.000 2.083 233 L HA 0.267 4.605 4.340 -0.003 0.000 0.209 233 L C 2.527 179.289 176.870 -0.180 0.000 1.083 233 L CA 1.893 56.668 54.840 -0.108 0.000 0.752 233 L CB -0.184 41.546 42.059 -0.549 0.000 0.899 233 L HN 0.401 nan 8.230 nan 0.000 0.433 234 L N -0.818 120.321 121.223 -0.139 0.000 2.675 234 L HA -0.044 4.295 4.340 -0.003 0.000 0.239 234 L C 1.875 178.738 176.870 -0.011 0.000 1.151 234 L CA 0.775 55.563 54.840 -0.088 0.000 0.905 234 L CB -1.005 41.023 42.059 -0.052 0.000 1.057 234 L HN 0.429 nan 8.230 nan 0.000 0.435 235 T N -4.487 110.067 114.554 0.000 0.000 3.081 235 T HA 0.100 4.448 4.350 -0.003 0.000 0.255 235 T C 1.593 176.280 174.700 -0.021 0.000 1.113 235 T CA 0.538 62.639 62.100 0.002 0.000 1.082 235 T CB 0.322 69.188 68.868 -0.003 0.000 0.939 235 T HN 0.426 nan 8.240 nan 0.000 0.506 236 G N 2.717 111.497 108.800 -0.035 0.000 2.155 236 G HA2 -0.364 3.595 3.960 -0.003 0.000 0.257 236 G HA3 -0.364 3.595 3.960 -0.003 0.000 0.257 236 G C 0.730 175.616 174.900 -0.024 0.000 0.983 236 G CA 0.653 45.737 45.100 -0.027 0.000 0.676 236 G HN 0.808 nan 8.290 nan 0.000 0.528 237 K N -0.924 119.416 120.400 -0.100 0.000 2.459 237 K HA 0.217 4.535 4.320 -0.003 0.000 0.193 237 K C 0.358 176.837 176.600 -0.202 0.000 1.030 237 K CA 0.204 56.371 56.287 -0.200 0.000 1.026 237 K CB 0.165 32.468 32.500 -0.327 0.000 0.809 237 K HN 0.387 nan 8.250 nan 0.000 0.504 238 Y N 0.802 121.169 120.300 0.113 0.000 2.567 238 Y HA 0.347 4.895 4.550 -0.003 0.000 0.333 238 Y C 0.001 176.010 175.900 0.182 0.000 1.106 238 Y CA -1.000 57.214 58.100 0.189 0.000 1.157 238 Y CB 1.869 40.450 38.460 0.202 0.000 1.277 238 Y HN -0.367 nan 8.280 nan 0.000 0.490 239 K N 0.084 120.637 120.400 0.254 0.000 2.259 239 K HA 0.191 4.509 4.320 -0.003 0.000 0.249 239 K C 0.077 176.387 176.600 -0.482 0.000 0.942 239 K CA -1.006 55.245 56.287 -0.059 0.000 0.816 239 K CB 1.462 33.967 32.500 0.009 0.000 1.155 239 K HN 0.725 nan 8.250 nan 0.000 0.428 240 Y N 1.702 121.218 120.300 -1.306 0.000 2.151 240 Y HA -0.248 4.301 4.550 -0.003 0.000 0.284 240 Y C 1.511 177.373 175.900 -0.064 0.000 1.166 240 Y CA 2.317 59.703 58.100 -1.191 0.000 1.163 240 Y CB -0.024 37.920 38.460 -0.860 0.000 0.974 240 Y HN 0.820 nan 8.280 nan 0.000 0.511 241 E N 0.003 120.122 120.200 -0.135 0.000 2.409 241 E HA -0.137 4.212 4.350 -0.003 0.000 0.198 241 E C 1.510 178.080 176.600 -0.051 0.000 1.024 241 E CA 1.025 57.363 56.400 -0.104 0.000 0.861 241 E CB -0.341 29.341 29.700 -0.030 0.000 0.788 241 E HN 0.497 nan 8.360 nan 0.000 0.521 242 D N 0.991 121.439 120.400 0.080 0.000 2.221 242 D HA -0.197 4.441 4.640 -0.003 0.000 0.204 242 D C 1.598 177.775 176.300 -0.205 0.000 0.982 242 D CA 1.166 55.193 54.000 0.045 0.000 0.857 242 D CB -0.167 40.831 40.800 0.330 0.000 0.934 242 D HN 0.446 nan 8.370 nan 0.000 0.475 243 K N 0.218 120.527 120.400 -0.152 0.000 2.283 243 K HA -0.097 4.221 4.320 -0.003 0.000 0.202 243 K C 0.864 177.343 176.600 -0.202 0.000 1.048 243 K CA 1.111 57.248 56.287 -0.250 0.000 0.948 243 K CB 0.180 32.443 32.500 -0.396 0.000 0.742 243 K HN -0.009 nan 8.250 nan 0.000 0.458 244 D N 0.776 121.071 120.400 -0.176 0.000 2.320 244 D HA 0.005 4.643 4.640 -0.003 0.000 0.228 244 D C 1.960 178.184 176.300 -0.127 0.000 0.978 244 D CA 1.439 55.363 54.000 -0.126 0.000 0.905 244 D CB -0.284 40.459 40.800 -0.096 0.000 1.051 244 D HN 0.366 nan 8.370 nan 0.000 0.471 245 G N 0.710 109.433 108.800 -0.128 0.000 2.695 245 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.219 245 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.219 245 G C 1.535 176.335 174.900 -0.167 0.000 1.295 245 G CA 0.501 45.530 45.100 -0.117 0.000 0.882 245 G HN 0.152 nan 8.290 nan 0.000 0.570 246 K N 0.041 120.338 120.400 -0.173 0.000 2.026 246 K HA -0.099 4.220 4.320 -0.003 0.000 0.208 246 K C 0.642 177.050 176.600 -0.320 0.000 1.048 246 K CA 1.187 57.367 56.287 -0.178 0.000 0.929 246 K CB -0.248 32.187 32.500 -0.107 0.000 0.713 246 K HN 0.360 nan 8.250 nan 0.000 0.439 247 Q N 0.862 120.277 119.800 -0.642 0.000 2.443 247 Q HA -0.135 4.204 4.340 -0.003 0.000 0.337 247 Q C -2.321 173.253 176.000 -0.710 0.000 1.401 247 Q CA -0.006 55.005 55.803 -1.320 0.000 0.943 247 Q CB -1.405 26.845 28.738 -0.814 0.000 1.177 247 Q HN 0.384 nan 8.270 nan 0.000 0.394 248 P HA 0.026 nan 4.420 nan 0.000 0.267 248 P C 0.231 177.683 177.300 0.254 0.000 1.209 248 P CA 0.104 63.237 63.100 0.055 0.000 0.763 248 P CB 0.764 32.595 31.700 0.218 0.000 0.816 249 V N 3.840 123.859 119.914 0.175 0.000 2.617 249 V HA 0.391 4.509 4.120 -0.003 0.000 0.304 249 V C 1.367 177.602 176.094 0.235 0.000 1.040 249 V CA 1.839 64.260 62.300 0.201 0.000 1.149 249 V CB -0.273 31.619 31.823 0.115 0.000 0.914 249 V HN 1.093 nan 8.190 nan 0.000 0.487 250 G N 4.344 113.287 108.800 0.238 0.000 2.368 250 G HA2 0.196 4.154 3.960 -0.003 0.000 0.269 250 G HA3 0.196 4.154 3.960 -0.003 0.000 0.269 250 G C 0.054 175.022 174.900 0.115 0.000 1.291 250 G CA -0.093 45.131 45.100 0.207 0.000 0.903 250 G HN 0.524 nan 8.290 nan 0.000 0.483 251 R N -0.509 120.014 120.500 0.038 0.000 2.127 251 R HA 0.117 4.456 4.340 -0.003 0.000 0.238 251 R C 1.886 177.898 176.300 -0.481 0.000 1.134 251 R CA 2.365 58.263 56.100 -0.338 0.000 0.975 251 R CB -0.598 29.371 30.300 -0.551 0.000 0.865 251 R HN 0.385 nan 8.270 nan 0.000 0.447 252 F N -2.046 117.874 119.950 -0.049 0.000 2.731 252 F HA 0.342 4.867 4.527 -0.003 0.000 0.298 252 F C -0.234 175.017 175.800 -0.914 0.000 1.106 252 F CA -0.094 57.661 58.000 -0.408 0.000 1.329 252 F CB 0.463 39.166 39.000 -0.496 0.000 1.100 252 F HN -0.204 nan 8.300 nan 0.000 0.592 253 F N -0.874 119.133 119.950 0.095 0.000 2.608 253 F HA 0.570 5.095 4.527 -0.003 0.000 0.309 253 F C 0.743 176.560 175.800 0.030 0.000 1.103 253 F CA -1.257 56.758 58.000 0.025 0.000 0.954 253 F CB 1.788 40.790 39.000 0.004 0.000 1.267 253 F HN -0.133 nan 8.300 nan 0.000 0.444 254 G N 1.946 110.855 108.800 0.181 0.000 2.132 254 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.234 254 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.234 254 G C -0.684 174.259 174.900 0.071 0.000 0.989 254 G CA 0.190 45.358 45.100 0.114 0.000 0.676 254 G HN 1.189 nan 8.290 nan 0.000 0.522 255 N N -2.607 116.126 118.700 0.055 0.000 2.853 255 N HA 0.627 5.365 4.740 -0.003 0.000 0.258 255 N C 0.728 176.231 175.510 -0.011 0.000 1.444 255 N CA 0.272 53.357 53.050 0.058 0.000 0.837 255 N CB 0.708 39.278 38.487 0.139 0.000 1.489 255 N HN 0.194 nan 8.380 nan 0.000 0.529 256 S N -1.252 114.387 115.700 -0.101 0.000 2.447 256 S HA 0.008 4.476 4.470 -0.003 0.000 0.233 256 S C -0.105 174.146 174.600 -0.580 0.000 1.006 256 S CA 0.543 58.461 58.200 -0.471 0.000 0.957 256 S CB -0.333 62.341 63.200 -0.877 0.000 0.773 256 S HN 0.637 nan 8.310 nan 0.000 0.507 257 W N 0.705 121.966 121.300 -0.065 0.000 3.220 257 W HA 0.433 5.091 4.660 -0.003 0.000 0.328 257 W C 2.214 178.727 176.519 -0.010 0.000 1.205 257 W CA 0.052 57.375 57.345 -0.035 0.000 1.773 257 W CB -0.529 28.927 29.460 -0.007 0.000 1.086 257 W HN 0.362 nan 8.180 nan 0.000 0.622 258 A N 1.188 124.061 122.820 0.088 0.000 1.892 258 A HA -0.278 4.041 4.320 -0.003 0.000 0.218 258 A C 1.875 179.440 177.584 -0.031 0.000 1.188 258 A CA 2.169 54.187 52.037 -0.032 0.000 0.631 258 A CB -0.825 18.120 19.000 -0.090 0.000 0.822 258 A HN 0.326 nan 8.150 nan 0.000 0.447 259 E N -1.034 119.138 120.200 -0.047 0.000 2.110 259 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 259 E C 1.989 178.579 176.600 -0.017 0.000 0.988 259 E CA 1.524 57.892 56.400 -0.054 0.000 0.804 259 E CB -0.159 29.497 29.700 -0.074 0.000 0.745 259 E HN 0.573 nan 8.360 nan 0.000 0.458 260 T N -0.086 114.466 114.554 -0.003 0.000 2.720 260 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 260 T C 1.360 176.007 174.700 -0.089 0.000 1.037 260 T CA 1.499 63.576 62.100 -0.040 0.000 1.144 260 T CB -0.418 68.452 68.868 0.003 0.000 0.864 260 T HN 0.296 nan 8.240 nan 0.000 0.444 261 Y N 1.177 121.449 120.300 -0.047 0.000 2.263 261 Y HA 0.019 4.567 4.550 -0.003 0.000 0.292 261 Y C 2.682 178.742 175.900 0.266 0.000 1.130 261 Y CA 0.867 58.949 58.100 -0.030 0.000 1.179 261 Y CB -0.132 38.104 38.460 -0.374 0.000 0.998 261 Y HN 0.045 nan 8.280 nan 0.000 0.532 262 R N -0.054 120.653 120.500 0.346 0.000 2.073 262 R HA -0.173 4.165 4.340 -0.003 0.000 0.234 262 R C 1.768 178.231 176.300 0.272 0.000 1.134 262 R CA 1.542 57.862 56.100 0.366 0.000 0.952 262 R CB -0.359 29.961 30.300 0.033 0.000 0.850 262 R HN 0.348 nan 8.270 nan 0.000 0.433 263 N N 0.432 119.195 118.700 0.105 0.000 2.289 263 N HA -0.156 4.583 4.740 -0.003 0.000 0.184 263 N C 1.655 177.153 175.510 -0.020 0.000 1.016 263 N CA 0.909 53.985 53.050 0.044 0.000 0.872 263 N CB -0.192 38.281 38.487 -0.022 0.000 0.973 263 N HN 0.247 nan 8.380 nan 0.000 0.433 264 R N -0.794 119.628 120.500 -0.130 0.000 2.062 264 R HA 0.013 4.352 4.340 -0.003 0.000 0.229 264 R C 0.690 176.778 176.300 -0.353 0.000 1.128 264 R CA 1.290 57.129 56.100 -0.434 0.000 0.960 264 R CB 0.082 29.852 30.300 -0.884 0.000 0.855 264 R HN 0.119 nan 8.270 nan 0.000 0.432 265 F N -2.716 117.422 119.950 0.312 0.000 2.784 265 F HA 0.167 4.692 4.527 -0.003 0.000 0.316 265 F C 0.387 176.411 175.800 0.374 0.000 1.026 265 F CA -0.907 57.328 58.000 0.392 0.000 1.188 265 F CB -0.062 39.227 39.000 0.482 0.000 0.999 265 F HN 0.057 nan 8.300 nan 0.000 0.605 266 W N 4.963 126.496 121.300 0.387 0.000 1.836 266 W HA 0.366 5.024 4.660 -0.003 0.000 0.449 266 W C -0.710 176.085 176.519 0.460 0.000 0.787 266 W CA 0.046 57.592 57.345 0.334 0.000 1.729 266 W CB -0.481 29.093 29.460 0.190 0.000 1.802 266 W HN -0.068 nan 8.180 nan 0.000 0.257 267 K N 1.243 121.952 120.400 0.515 0.000 2.422 267 K HA 0.049 4.367 4.320 -0.003 0.000 0.251 267 K C 0.871 177.639 176.600 0.279 0.000 0.933 267 K CA -0.373 56.169 56.287 0.425 0.000 0.798 267 K CB 2.528 35.194 32.500 0.278 0.000 1.238 267 K HN -0.037 nan 8.250 nan 0.000 0.428 268 E N 1.502 121.632 120.200 -0.116 0.000 2.118 268 E HA -0.229 4.119 4.350 -0.003 0.000 0.195 268 E C 1.236 177.775 176.600 -0.101 0.000 0.992 268 E CA 1.813 57.901 56.400 -0.520 0.000 0.804 268 E CB -0.262 28.989 29.700 -0.748 0.000 0.741 268 E HN 0.593 nan 8.360 nan 0.000 0.458 269 H N -1.861 117.205 119.070 -0.006 0.000 2.457 269 H HA -0.050 4.504 4.556 -0.003 0.000 0.294 269 H C 2.280 177.662 175.328 0.089 0.000 1.064 269 H CA 1.562 57.639 56.048 0.049 0.000 1.330 269 H CB -0.242 29.582 29.762 0.102 0.000 1.395 269 H HN 0.572 nan 8.280 nan 0.000 0.541 270 H N -0.485 118.625 119.070 0.067 0.000 2.389 270 H HA -0.121 4.434 4.556 -0.003 0.000 0.299 270 H C 1.801 176.992 175.328 -0.228 0.000 1.081 270 H CA 0.733 56.733 56.048 -0.079 0.000 1.345 270 H CB 0.158 29.844 29.762 -0.127 0.000 1.393 270 H HN 0.158 nan 8.280 nan 0.000 0.520 271 F N 1.277 121.178 119.950 -0.081 0.000 2.186 271 F HA -0.135 4.390 4.527 -0.003 0.000 0.299 271 F C 2.434 178.169 175.800 -0.109 0.000 1.090 271 F CA 1.226 59.129 58.000 -0.161 0.000 1.307 271 F CB -0.199 38.687 39.000 -0.191 0.000 1.019 271 F HN 0.240 nan 8.300 nan 0.000 0.489 272 E N 0.186 120.414 120.200 0.046 0.000 2.118 272 E HA -0.233 4.116 4.350 -0.003 0.000 0.195 272 E C 2.422 179.019 176.600 -0.007 0.000 0.992 272 E CA 1.064 57.452 56.400 -0.020 0.000 0.804 272 E CB -0.390 29.245 29.700 -0.107 0.000 0.741 272 E HN 0.406 nan 8.360 nan 0.000 0.458 273 A N 1.313 124.150 122.820 0.028 0.000 1.877 273 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 273 A C 2.202 179.774 177.584 -0.020 0.000 1.186 273 A CA 1.145 53.204 52.037 0.036 0.000 0.620 273 A CB -0.598 18.479 19.000 0.129 0.000 0.822 273 A HN 0.131 nan 8.150 nan 0.000 0.443 274 I N -0.202 120.338 120.570 -0.050 0.000 2.226 274 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 274 I C 2.944 179.013 176.117 -0.080 0.000 1.100 274 I CA 1.089 62.330 61.300 -0.098 0.000 1.374 274 I CB -0.305 37.586 38.000 -0.182 0.000 1.057 274 I HN 0.356 nan 8.210 nan 0.000 0.413 275 A N 0.558 123.351 122.820 -0.044 0.000 1.972 275 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 275 A C 2.374 179.925 177.584 -0.055 0.000 1.169 275 A CA 1.295 53.312 52.037 -0.034 0.000 0.635 275 A CB -0.779 18.215 19.000 -0.010 0.000 0.810 275 A HN 0.456 nan 8.150 nan 0.000 0.446 276 L N -0.305 120.879 121.223 -0.065 0.000 2.017 276 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 276 L C 2.439 179.231 176.870 -0.129 0.000 1.073 276 L CA 1.607 56.400 54.840 -0.080 0.000 0.745 276 L CB -0.215 41.803 42.059 -0.068 0.000 0.894 276 L HN 0.253 nan 8.230 nan 0.000 0.432 277 V N -0.036 119.760 119.914 -0.198 0.000 2.358 277 V HA -0.274 3.845 4.120 -0.003 0.000 0.246 277 V C 2.337 178.306 176.094 -0.208 0.000 1.047 277 V CA 1.986 64.084 62.300 -0.338 0.000 1.035 277 V CB -0.539 30.919 31.823 -0.608 0.000 0.658 277 V HN 0.489 nan 8.190 nan 0.000 0.452 278 E N 0.140 120.261 120.200 -0.131 0.000 2.085 278 E HA -0.313 4.036 4.350 -0.003 0.000 0.194 278 E C 2.224 178.797 176.600 -0.045 0.000 0.994 278 E CA 1.659 58.019 56.400 -0.067 0.000 0.801 278 E CB -0.186 29.488 29.700 -0.043 0.000 0.743 278 E HN 0.537 nan 8.360 nan 0.000 0.453 279 K N 0.844 121.212 120.400 -0.052 0.000 2.097 279 K HA -0.130 4.189 4.320 -0.003 0.000 0.206 279 K C 2.005 178.582 176.600 -0.039 0.000 1.049 279 K CA 1.267 57.531 56.287 -0.038 0.000 0.933 279 K CB -0.097 32.379 32.500 -0.039 0.000 0.717 279 K HN 0.101 nan 8.250 nan 0.000 0.442 280 A N 0.785 123.567 122.820 -0.064 0.000 1.930 280 A HA -0.057 4.261 4.320 -0.003 0.000 0.217 280 A C 2.067 179.637 177.584 -0.024 0.000 1.175 280 A CA 1.144 53.142 52.037 -0.065 0.000 0.627 280 A CB -0.520 18.418 19.000 -0.104 0.000 0.815 280 A HN 0.317 nan 8.150 nan 0.000 0.443 281 L N -0.995 120.238 121.223 0.017 0.000 2.017 281 L HA -0.258 4.080 4.340 -0.003 0.000 0.208 281 L C 2.899 179.870 176.870 0.168 0.000 1.073 281 L CA 1.683 56.618 54.840 0.159 0.000 0.745 281 L CB -0.590 41.536 42.059 0.111 0.000 0.894 281 L HN 0.448 nan 8.230 nan 0.000 0.432 282 Q N -0.404 119.439 119.800 0.071 0.000 2.061 282 Q HA -0.221 4.117 4.340 -0.003 0.000 0.204 282 Q C 2.421 178.442 176.000 0.035 0.000 0.984 282 Q CA 1.895 57.731 55.803 0.055 0.000 0.846 282 Q CB -0.319 28.432 28.738 0.022 0.000 0.902 282 Q HN 0.568 nan 8.270 nan 0.000 0.421 283 A N 0.758 123.578 122.820 -0.000 0.000 1.877 283 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 283 A C 2.247 179.790 177.584 -0.068 0.000 1.186 283 A CA 1.655 53.675 52.037 -0.029 0.000 0.620 283 A CB -0.860 18.116 19.000 -0.041 0.000 0.822 283 A HN 0.410 nan 8.150 nan 0.000 0.443 284 A N -2.136 120.608 122.820 -0.126 0.000 1.929 284 A HA 0.077 4.396 4.320 -0.003 0.000 0.216 284 A C 1.867 179.201 177.584 -0.417 0.000 1.176 284 A CA 1.503 53.348 52.037 -0.320 0.000 0.628 284 A CB -0.465 18.243 19.000 -0.488 0.000 0.816 284 A HN 0.605 nan 8.150 nan 0.000 0.444 285 Y N -1.556 118.743 120.300 -0.002 0.000 2.444 285 Y HA 0.381 4.929 4.550 -0.003 0.000 0.252 285 Y C 1.925 177.825 175.900 0.001 0.000 1.091 285 Y CA -0.128 57.973 58.100 0.003 0.000 1.276 285 Y CB -0.194 38.270 38.460 0.008 0.000 1.170 285 Y HN 0.465 nan 8.280 nan 0.000 0.517 286 G N 1.539 110.416 108.800 0.128 0.000 2.611 286 G HA2 -0.430 3.529 3.960 -0.003 0.000 0.301 286 G HA3 -0.430 3.529 3.960 -0.003 0.000 0.301 286 G C 1.564 176.514 174.900 0.084 0.000 1.233 286 G CA 0.997 46.145 45.100 0.079 0.000 0.993 286 G HN 0.634 nan 8.290 nan 0.000 0.553 287 A N -1.066 121.789 122.820 0.058 0.000 2.076 287 A HA 0.200 4.519 4.320 -0.003 0.000 0.220 287 A C 2.441 180.050 177.584 0.041 0.000 1.160 287 A CA 2.781 54.843 52.037 0.042 0.000 0.653 287 A CB -0.421 18.597 19.000 0.030 0.000 0.801 287 A HN 1.334 nan 8.150 nan 0.000 0.455 288 S N -0.249 115.491 115.700 0.066 0.000 2.634 288 S HA 0.464 4.933 4.470 -0.003 0.000 0.221 288 S C 0.790 175.380 174.600 -0.017 0.000 0.952 288 S CA 0.138 58.361 58.200 0.039 0.000 0.930 288 S CB -0.336 62.909 63.200 0.074 0.000 0.780 288 S HN 0.729 nan 8.310 nan 0.000 0.498 289 A N 3.948 126.785 122.820 0.028 0.000 2.540 289 A HA 0.400 4.718 4.320 -0.003 0.000 0.239 289 A C -1.584 175.911 177.584 -0.148 0.000 1.061 289 A CA -0.834 51.176 52.037 -0.045 0.000 0.758 289 A CB -0.199 18.850 19.000 0.082 0.000 0.991 289 A HN 0.213 nan 8.150 nan 0.000 0.502 290 P HA 0.257 nan 4.420 nan 0.000 0.277 290 P C 0.135 177.400 177.300 -0.059 0.000 1.271 290 P CA -0.339 62.667 63.100 -0.157 0.000 0.795 290 P CB 0.572 32.158 31.700 -0.190 0.000 1.101 291 S N -0.821 114.864 115.700 -0.025 0.000 2.584 291 S HA 0.016 4.484 4.470 -0.003 0.000 0.270 291 S C 1.266 175.886 174.600 0.033 0.000 1.346 291 S CA -0.379 57.823 58.200 0.003 0.000 1.018 291 S CB 0.457 63.661 63.200 0.007 0.000 0.899 291 S HN 0.336 nan 8.310 nan 0.000 0.542 292 V N 2.453 122.390 119.914 0.038 0.000 2.427 292 V HA -0.123 3.996 4.120 -0.003 0.000 0.248 292 V C 2.279 178.440 176.094 0.112 0.000 1.051 292 V CA 2.667 65.011 62.300 0.073 0.000 1.048 292 V CB -1.514 30.327 31.823 0.030 0.000 0.666 292 V HN 1.120 nan 8.190 nan 0.000 0.456 293 T N -0.163 114.434 114.554 0.070 0.000 2.635 293 T HA -0.261 4.088 4.350 -0.003 0.000 0.267 293 T C 2.061 176.820 174.700 0.099 0.000 1.040 293 T CA 2.273 64.417 62.100 0.073 0.000 1.156 293 T CB -0.605 68.290 68.868 0.046 0.000 0.863 293 T HN 0.634 nan 8.240 nan 0.000 0.430 294 S N 1.092 116.842 115.700 0.084 0.000 2.359 294 S HA -0.114 4.354 4.470 -0.003 0.000 0.224 294 S C 2.403 177.092 174.600 0.148 0.000 1.035 294 S CA 1.534 59.787 58.200 0.088 0.000 1.018 294 S CB -0.659 62.566 63.200 0.042 0.000 0.876 294 S HN 0.526 nan 8.310 nan 0.000 0.448 295 A N 1.603 124.535 122.820 0.188 0.000 1.883 295 A HA 0.155 4.474 4.320 -0.003 0.000 0.217 295 A C 2.547 180.355 177.584 0.372 0.000 1.186 295 A CA 2.078 54.313 52.037 0.330 0.000 0.624 295 A CB -1.559 17.671 19.000 0.383 0.000 0.822 295 A HN 0.894 nan 8.150 nan 0.000 0.444 296 A N -0.532 122.474 122.820 0.310 0.000 1.933 296 A HA -0.033 4.285 4.320 -0.003 0.000 0.218 296 A C 2.171 179.803 177.584 0.080 0.000 1.175 296 A CA 1.540 53.629 52.037 0.087 0.000 0.628 296 A CB -0.539 18.518 19.000 0.094 0.000 0.814 296 A HN 0.484 nan 8.150 nan 0.000 0.444 297 L N -1.487 119.830 121.223 0.157 0.000 2.109 297 L HA -0.104 4.234 4.340 -0.003 0.000 0.207 297 L C 2.795 179.855 176.870 0.317 0.000 1.086 297 L CA 1.122 56.095 54.840 0.221 0.000 0.760 297 L CB -0.368 41.822 42.059 0.217 0.000 0.910 297 L HN 0.314 nan 8.230 nan 0.000 0.437 298 R N -1.180 119.495 120.500 0.292 0.000 2.115 298 R HA -0.202 4.137 4.340 -0.003 0.000 0.230 298 R C 1.980 178.489 176.300 0.348 0.000 1.111 298 R CA 1.523 57.840 56.100 0.361 0.000 0.976 298 R CB -0.456 30.058 30.300 0.356 0.000 0.870 298 R HN 0.349 nan 8.270 nan 0.000 0.445 299 W N 1.355 122.725 121.300 0.116 0.000 2.317 299 W HA -0.276 4.382 4.660 -0.003 0.000 0.318 299 W C 1.833 178.300 176.519 -0.086 0.000 1.227 299 W CA 1.615 58.954 57.345 -0.009 0.000 1.269 299 W CB -0.048 29.078 29.460 -0.557 0.000 1.155 299 W HN -0.039 nan 8.180 nan 0.000 0.484 300 M N -0.938 118.719 119.600 0.095 0.000 2.065 300 M HA -0.246 4.232 4.480 -0.003 0.000 0.259 300 M C 1.896 177.984 176.300 -0.354 0.000 1.069 300 M CA 1.837 57.046 55.300 -0.151 0.000 1.110 300 M CB -2.037 30.470 32.600 -0.155 0.000 1.328 300 M HN 0.142 nan 8.290 nan 0.000 0.405 301 Y N -1.241 118.917 120.300 -0.237 0.000 2.457 301 Y HA -0.108 4.440 4.550 -0.003 0.000 0.292 301 Y C 2.360 177.885 175.900 -0.625 0.000 1.125 301 Y CA 1.010 58.864 58.100 -0.411 0.000 1.254 301 Y CB -0.139 38.027 38.460 -0.491 0.000 1.012 301 Y HN 0.363 nan 8.280 nan 0.000 0.555 302 H N -3.355 115.554 119.070 -0.268 0.000 3.205 302 H HA 0.226 4.780 4.556 -0.003 0.000 0.252 302 H C 0.589 175.398 175.328 -0.866 0.000 1.015 302 H CA 0.609 56.316 56.048 -0.569 0.000 1.192 302 H CB 0.707 30.022 29.762 -0.744 0.000 1.474 302 H HN 0.379 nan 8.280 nan 0.000 0.484 303 H N -0.092 118.744 119.070 -0.389 0.000 3.230 303 H HA 0.204 4.758 4.556 -0.003 0.000 0.259 303 H C 0.929 175.618 175.328 -1.065 0.000 1.195 303 H CA 0.184 55.861 56.048 -0.618 0.000 1.112 303 H CB 1.090 30.480 29.762 -0.620 0.000 1.638 303 H HN 0.150 nan 8.280 nan 0.000 0.624 304 S N 0.269 115.354 115.700 -1.024 0.000 2.666 304 S HA 0.129 4.597 4.470 -0.003 0.000 0.279 304 S C 1.219 175.667 174.600 -0.254 0.000 1.149 304 S CA -0.610 57.019 58.200 -0.952 0.000 1.020 304 S CB 1.579 64.329 63.200 -0.750 0.000 1.127 304 S HN -0.023 nan 8.310 nan 0.000 0.537 305 Q N -0.133 119.702 119.800 0.059 0.000 2.451 305 Q HA 0.291 4.630 4.340 -0.003 0.000 0.206 305 Q C 0.136 176.270 176.000 0.223 0.000 0.947 305 Q CA 0.168 56.069 55.803 0.163 0.000 0.937 305 Q CB -0.678 28.183 28.738 0.206 0.000 1.025 305 Q HN 0.577 nan 8.270 nan 0.000 0.511 306 L N 1.904 123.253 121.223 0.210 0.000 2.499 306 L HA 0.005 4.343 4.340 -0.003 0.000 0.273 306 L C 0.353 177.234 176.870 0.019 0.000 1.195 306 L CA 0.577 55.498 54.840 0.136 0.000 0.882 306 L CB 0.112 42.238 42.059 0.112 0.000 1.133 306 L HN -0.024 nan 8.230 nan 0.000 0.483 307 Q N 1.446 121.255 119.800 0.016 0.000 2.321 307 Q HA 0.236 4.574 4.340 -0.003 0.000 0.270 307 Q C 0.862 176.831 176.000 -0.051 0.000 1.032 307 Q CA -0.326 55.429 55.803 -0.080 0.000 0.784 307 Q CB 2.141 30.730 28.738 -0.250 0.000 1.264 307 Q HN 0.829 nan 8.270 nan 0.000 0.448 308 G N 1.520 110.289 108.800 -0.051 0.000 2.432 308 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.219 308 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.219 308 G C 1.219 176.108 174.900 -0.018 0.000 1.135 308 G CA 1.020 46.114 45.100 -0.010 0.000 0.767 308 G HN 0.684 nan 8.290 nan 0.000 0.550 309 A N 0.160 122.919 122.820 -0.102 0.000 2.070 309 A HA -0.071 4.247 4.320 -0.003 0.000 0.220 309 A C 1.968 179.539 177.584 -0.021 0.000 1.159 309 A CA 1.499 53.470 52.037 -0.111 0.000 0.656 309 A CB -0.469 18.408 19.000 -0.206 0.000 0.800 309 A HN 0.431 nan 8.150 nan 0.000 0.453 310 H N -1.389 117.695 119.070 0.022 0.000 2.539 310 H HA 0.296 4.850 4.556 -0.003 0.000 0.269 310 H C 1.650 177.011 175.328 0.055 0.000 0.980 310 H CA 0.014 56.076 56.048 0.023 0.000 1.152 310 H CB -0.194 29.568 29.762 -0.000 0.000 1.407 310 H HN 0.577 nan 8.280 nan 0.000 0.564 311 G N 1.269 110.169 108.800 0.167 0.000 2.143 311 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.248 311 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.248 311 G C -0.282 174.759 174.900 0.234 0.000 0.991 311 G CA 0.256 45.460 45.100 0.173 0.000 0.689 311 G HN 0.322 nan 8.290 nan 0.000 0.522 312 D N 0.579 121.102 120.400 0.205 0.000 2.382 312 D HA 0.616 5.255 4.640 -0.003 0.000 0.240 312 D C 0.660 177.035 176.300 0.126 0.000 1.146 312 D CA 1.296 55.438 54.000 0.238 0.000 0.897 312 D CB 1.352 42.265 40.800 0.187 0.000 1.197 312 D HN 1.000 nan 8.370 nan 0.000 0.432 313 A N 0.699 123.570 122.820 0.084 0.000 2.587 313 A HA 0.580 4.898 4.320 -0.003 0.000 0.293 313 A C -1.173 176.340 177.584 -0.119 0.000 1.087 313 A CA -0.698 51.239 52.037 -0.168 0.000 0.692 313 A CB 1.441 20.063 19.000 -0.630 0.000 1.291 313 A HN 0.271 nan 8.150 nan 0.000 0.407 314 V N 1.700 121.500 119.914 -0.192 0.000 2.435 314 V HA 0.373 4.492 4.120 -0.003 0.000 0.290 314 V C -0.333 175.725 176.094 -0.060 0.000 1.030 314 V CA -0.192 62.024 62.300 -0.140 0.000 0.881 314 V CB 1.349 32.962 31.823 -0.350 0.000 0.983 314 V HN 0.642 nan 8.190 nan 0.000 0.445 315 I N 5.971 126.542 120.570 0.002 0.000 2.291 315 I HA 0.287 4.455 4.170 -0.003 0.000 0.292 315 I C -0.044 176.093 176.117 0.033 0.000 1.064 315 I CA -0.146 61.160 61.300 0.010 0.000 1.269 315 I CB 0.615 38.650 38.000 0.059 0.000 1.418 315 I HN 0.372 nan 8.210 nan 0.000 0.485 316 L N 5.839 127.069 121.223 0.013 0.000 2.426 316 L HA 0.422 4.760 4.340 -0.003 0.000 0.271 316 L C 0.924 177.786 176.870 -0.014 0.000 1.169 316 L CA -0.106 54.751 54.840 0.028 0.000 0.836 316 L CB 0.441 42.526 42.059 0.043 0.000 1.112 316 L HN 0.650 nan 8.230 nan 0.000 0.465 317 G N 4.085 112.889 108.800 0.007 0.000 2.454 317 G HA2 0.807 4.765 3.960 -0.003 0.000 0.329 317 G HA3 0.807 4.765 3.960 -0.003 0.000 0.329 317 G C -0.823 174.065 174.900 -0.019 0.000 1.177 317 G CA -0.494 44.592 45.100 -0.024 0.000 0.951 317 G HN 0.489 nan 8.290 nan 0.000 0.485 318 M N -0.150 119.424 119.600 -0.045 0.000 2.605 318 M HA 0.411 4.890 4.480 -0.003 0.000 0.281 318 M C -0.707 175.563 176.300 -0.051 0.000 1.166 318 M CA -0.623 54.659 55.300 -0.030 0.000 0.875 318 M CB 1.172 33.761 32.600 -0.018 0.000 1.732 318 M HN 0.799 nan 8.290 nan 0.000 0.504 319 S N -0.002 115.679 115.700 -0.032 0.000 2.603 319 S HA 0.452 4.920 4.470 -0.003 0.000 0.232 319 S C 0.206 174.794 174.600 -0.020 0.000 1.016 319 S CA 0.467 58.645 58.200 -0.037 0.000 0.976 319 S CB -0.278 62.905 63.200 -0.029 0.000 0.921 319 S HN 1.346 nan 8.310 nan 0.000 0.516 320 S N 0.070 115.763 115.700 -0.011 0.000 2.607 320 S HA 0.612 5.080 4.470 -0.003 0.000 0.273 320 S C 0.174 174.775 174.600 0.002 0.000 1.148 320 S CA -0.757 57.441 58.200 -0.003 0.000 0.833 320 S CB 1.022 64.224 63.200 0.003 0.000 1.130 320 S HN 0.120 nan 8.310 nan 0.000 0.470 321 L N 1.472 122.699 121.223 0.007 0.000 2.093 321 L HA 0.166 4.504 4.340 -0.003 0.000 0.208 321 L C 2.818 179.699 176.870 0.019 0.000 1.085 321 L CA 2.862 57.712 54.840 0.016 0.000 0.755 321 L CB -1.285 40.784 42.059 0.017 0.000 0.904 321 L HN 1.040 nan 8.230 nan 0.000 0.435 322 E N -0.853 119.356 120.200 0.015 0.000 2.072 322 E HA -0.271 4.077 4.350 -0.003 0.000 0.191 322 E C 2.030 178.640 176.600 0.016 0.000 0.985 322 E CA 1.531 57.940 56.400 0.015 0.000 0.801 322 E CB -0.799 28.908 29.700 0.010 0.000 0.750 322 E HN 0.772 nan 8.360 nan 0.000 0.452 323 Q N -0.949 118.860 119.800 0.015 0.000 2.061 323 Q HA -0.107 4.231 4.340 -0.003 0.000 0.204 323 Q C 2.423 178.438 176.000 0.025 0.000 0.984 323 Q CA 1.565 57.378 55.803 0.017 0.000 0.846 323 Q CB -0.245 28.501 28.738 0.014 0.000 0.902 323 Q HN 0.502 nan 8.270 nan 0.000 0.421 324 L N 1.240 122.479 121.223 0.026 0.000 2.046 324 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 324 L C 2.379 179.280 176.870 0.052 0.000 1.077 324 L CA 2.673 57.537 54.840 0.040 0.000 0.747 324 L CB -0.851 41.233 42.059 0.042 0.000 0.896 324 L HN 0.278 nan 8.230 nan 0.000 0.432 325 E N -0.795 119.431 120.200 0.043 0.000 2.106 325 E HA -0.284 4.064 4.350 -0.003 0.000 0.192 325 E C 2.138 178.756 176.600 0.031 0.000 0.984 325 E CA 1.298 57.722 56.400 0.040 0.000 0.806 325 E CB -0.847 28.872 29.700 0.031 0.000 0.750 325 E HN 0.760 nan 8.360 nan 0.000 0.458 326 Q N 0.022 119.837 119.800 0.026 0.000 2.061 326 Q HA -0.224 4.114 4.340 -0.003 0.000 0.204 326 Q C 1.966 177.982 176.000 0.027 0.000 0.984 326 Q CA 1.893 57.709 55.803 0.022 0.000 0.846 326 Q CB -0.130 28.619 28.738 0.019 0.000 0.902 326 Q HN 0.508 nan 8.270 nan 0.000 0.421 327 N N 0.457 119.179 118.700 0.037 0.000 2.142 327 N HA -0.119 4.619 4.740 -0.003 0.000 0.186 327 N C 1.877 177.408 175.510 0.036 0.000 1.023 327 N CA 0.913 53.990 53.050 0.046 0.000 0.852 327 N CB -0.363 38.159 38.487 0.058 0.000 0.998 327 N HN 0.244 nan 8.380 nan 0.000 0.424 328 L N 0.672 121.921 121.223 0.044 0.000 2.042 328 L HA -0.151 4.187 4.340 -0.003 0.000 0.210 328 L C 2.370 179.242 176.870 0.002 0.000 1.076 328 L CA 1.250 56.113 54.840 0.038 0.000 0.749 328 L CB -0.528 41.578 42.059 0.078 0.000 0.893 328 L HN 0.128 nan 8.230 nan 0.000 0.432 329 A N 0.004 122.828 122.820 0.006 0.000 1.908 329 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 329 A C 2.530 180.102 177.584 -0.020 0.000 1.181 329 A CA 1.886 53.919 52.037 -0.006 0.000 0.627 329 A CB -0.783 18.217 19.000 0.001 0.000 0.818 329 A HN 0.417 nan 8.150 nan 0.000 0.445 330 A N -0.321 122.492 122.820 -0.012 0.000 1.933 330 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 330 A C 2.410 179.950 177.584 -0.073 0.000 1.175 330 A CA 2.471 54.504 52.037 -0.007 0.000 0.628 330 A CB -1.430 17.591 19.000 0.035 0.000 0.814 330 A HN 0.859 nan 8.150 nan 0.000 0.444 331 T N -1.983 112.462 114.554 -0.182 0.000 2.929 331 T HA -0.100 4.248 4.350 -0.003 0.000 0.271 331 T C 1.253 175.740 174.700 -0.354 0.000 1.085 331 T CA 1.619 63.406 62.100 -0.522 0.000 1.125 331 T CB -0.336 68.160 68.868 -0.620 0.000 0.874 331 T HN 0.644 nan 8.240 nan 0.000 0.494 332 E N 0.616 120.727 120.200 -0.148 0.000 2.474 332 E HA 0.171 4.519 4.350 -0.003 0.000 0.195 332 E C 0.371 176.962 176.600 -0.014 0.000 1.039 332 E CA -0.178 56.179 56.400 -0.073 0.000 0.881 332 E CB 0.332 30.002 29.700 -0.051 0.000 0.970 332 E HN 0.698 nan 8.360 nan 0.000 0.486 333 E N 0.440 120.642 120.200 0.003 0.000 2.371 333 E HA 0.280 4.628 4.350 -0.003 0.000 0.257 333 E C 0.411 177.064 176.600 0.087 0.000 1.134 333 E CA -0.389 56.029 56.400 0.030 0.000 0.919 333 E CB 0.942 30.656 29.700 0.022 0.000 1.025 333 E HN 0.106 nan 8.360 nan 0.000 0.438 334 G N 1.085 109.872 108.800 -0.022 0.000 2.532 334 G HA2 0.324 4.283 3.960 -0.003 0.000 0.291 334 G HA3 0.324 4.283 3.960 -0.003 0.000 0.291 334 G C -2.345 172.277 174.900 -0.464 0.000 1.349 334 G CA -0.984 43.972 45.100 -0.240 0.000 1.038 334 G HN 0.319 nan 8.290 nan 0.000 0.518 335 P HA 0.183 nan 4.420 nan 0.000 0.271 335 P C -0.362 177.033 177.300 0.159 0.000 1.244 335 P CA -0.108 62.835 63.100 -0.261 0.000 0.793 335 P CB 0.646 32.260 31.700 -0.143 0.000 0.984 336 L N 0.256 121.755 121.223 0.460 0.000 2.375 336 L HA 0.315 4.653 4.340 -0.003 0.000 0.268 336 L C 1.040 178.017 176.870 0.178 0.000 1.058 336 L CA -1.077 53.959 54.840 0.326 0.000 0.803 336 L CB 0.250 42.502 42.059 0.321 0.000 1.212 336 L HN 0.239 nan 8.230 nan 0.000 0.451 337 E N 1.624 121.923 120.200 0.165 0.000 2.414 337 E HA 0.001 4.350 4.350 -0.003 0.000 0.263 337 E C -1.678 174.903 176.600 -0.031 0.000 1.000 337 E CA -1.442 54.952 56.400 -0.010 0.000 0.914 337 E CB 0.497 30.056 29.700 -0.236 0.000 0.948 337 E HN 0.311 nan 8.360 nan 0.000 0.444 338 P HA -0.228 nan 4.420 nan 0.000 0.216 338 P C 0.999 178.282 177.300 -0.029 0.000 1.154 338 P CA 2.189 65.270 63.100 -0.033 0.000 0.865 338 P CB 0.193 31.883 31.700 -0.016 0.000 0.789 339 A N -0.986 121.805 122.820 -0.048 0.000 1.972 339 A HA -0.131 4.188 4.320 -0.003 0.000 0.219 339 A C 2.273 179.835 177.584 -0.037 0.000 1.169 339 A CA 1.585 53.594 52.037 -0.047 0.000 0.635 339 A CB -1.536 17.419 19.000 -0.075 0.000 0.810 339 A HN 0.072 nan 8.150 nan 0.000 0.446 340 V N -0.499 119.401 119.914 -0.025 0.000 2.453 340 V HA -0.169 3.950 4.120 -0.003 0.000 0.247 340 V C 2.530 178.689 176.094 0.108 0.000 1.048 340 V CA 1.701 64.009 62.300 0.013 0.000 1.049 340 V CB -0.532 31.359 31.823 0.113 0.000 0.672 340 V HN 0.374 nan 8.190 nan 0.000 0.457 341 V N 0.279 120.258 119.914 0.108 0.000 2.343 341 V HA -0.248 3.870 4.120 -0.003 0.000 0.247 341 V C 2.268 178.478 176.094 0.193 0.000 1.051 341 V CA 2.140 64.546 62.300 0.177 0.000 1.036 341 V CB -0.726 31.044 31.823 -0.089 0.000 0.654 341 V HN 0.564 nan 8.190 nan 0.000 0.451 342 D N 0.601 121.052 120.400 0.085 0.000 2.144 342 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 342 D C 2.239 178.559 176.300 0.032 0.000 0.984 342 D CA 1.633 55.669 54.000 0.060 0.000 0.834 342 D CB -0.156 40.660 40.800 0.027 0.000 0.955 342 D HN 0.472 nan 8.370 nan 0.000 0.465 343 A N 0.551 123.368 122.820 -0.005 0.000 1.933 343 A HA -0.154 4.165 4.320 -0.003 0.000 0.218 343 A C 1.986 179.521 177.584 -0.082 0.000 1.175 343 A CA 0.876 52.866 52.037 -0.078 0.000 0.628 343 A CB -0.867 18.039 19.000 -0.157 0.000 0.814 343 A HN 0.085 nan 8.150 nan 0.000 0.444 344 F N 0.267 120.206 119.950 -0.019 0.000 2.171 344 F HA -0.137 4.389 4.527 -0.003 0.000 0.300 344 F C 2.210 177.961 175.800 -0.082 0.000 1.090 344 F CA 1.553 59.497 58.000 -0.092 0.000 1.293 344 F CB -0.573 38.320 39.000 -0.179 0.000 1.013 344 F HN 0.287 nan 8.300 nan 0.000 0.486 345 N N -0.327 118.465 118.700 0.153 0.000 2.106 345 N HA -0.161 4.577 4.740 -0.003 0.000 0.188 345 N C 1.814 177.181 175.510 -0.239 0.000 1.029 345 N CA 1.050 54.111 53.050 0.018 0.000 0.848 345 N CB -0.103 38.395 38.487 0.018 0.000 1.007 345 N HN 0.045 nan 8.380 nan 0.000 0.423 346 Q N 0.120 119.833 119.800 -0.145 0.000 2.124 346 Q HA -0.005 4.333 4.340 -0.003 0.000 0.202 346 Q C 2.000 177.977 176.000 -0.039 0.000 0.977 346 Q CA 1.312 57.046 55.803 -0.115 0.000 0.850 346 Q CB -0.714 28.004 28.738 -0.033 0.000 0.901 346 Q HN 0.476 nan 8.270 nan 0.000 0.429 347 A N 0.909 123.729 122.820 -0.000 0.000 1.877 347 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 347 A C 1.895 179.548 177.584 0.115 0.000 1.186 347 A CA 1.303 53.372 52.037 0.053 0.000 0.620 347 A CB -1.283 17.748 19.000 0.052 0.000 0.822 347 A HN 0.682 nan 8.150 nan 0.000 0.443 348 W N 0.550 121.817 121.300 -0.055 0.000 2.338 348 W HA -0.270 4.388 4.660 -0.003 0.000 0.304 348 W C 1.912 178.497 176.519 0.109 0.000 1.212 348 W CA 1.933 59.260 57.345 -0.029 0.000 1.264 348 W CB -0.630 28.787 29.460 -0.072 0.000 1.142 348 W HN 0.648 nan 8.180 nan 0.000 0.512 349 H N 0.098 118.983 119.070 -0.309 0.000 2.422 349 H HA -0.209 4.346 4.556 -0.003 0.000 0.298 349 H C 2.211 177.388 175.328 -0.252 0.000 1.098 349 H CA 1.215 57.023 56.048 -0.400 0.000 1.315 349 H CB -0.134 29.525 29.762 -0.171 0.000 1.382 349 H HN 0.090 nan 8.280 nan 0.000 0.523 350 L N 0.833 122.071 121.223 0.026 0.000 2.131 350 L HA -0.127 4.212 4.340 -0.003 0.000 0.210 350 L C 2.218 179.152 176.870 0.106 0.000 1.092 350 L CA 1.244 56.139 54.840 0.092 0.000 0.759 350 L CB -0.134 42.005 42.059 0.134 0.000 0.903 350 L HN 0.284 nan 8.230 nan 0.000 0.435 351 V N -5.418 114.481 119.914 -0.027 0.000 3.605 351 V HA 0.390 4.508 4.120 -0.003 0.000 0.284 351 V C 2.167 178.083 176.094 -0.297 0.000 1.386 351 V CA 0.483 62.717 62.300 -0.110 0.000 1.053 351 V CB -0.621 31.132 31.823 -0.117 0.000 0.857 351 V HN 0.161 nan 8.190 nan 0.000 0.436 352 A N 2.148 124.639 122.820 -0.549 0.000 1.940 352 A HA -0.263 4.055 4.320 -0.003 0.000 0.219 352 A C 2.056 179.446 177.584 -0.323 0.000 1.176 352 A CA 2.395 53.913 52.037 -0.866 0.000 0.631 352 A CB -1.150 17.046 19.000 -1.339 0.000 0.814 352 A HN 1.032 nan 8.150 nan 0.000 0.446 353 H N -0.314 118.588 119.070 -0.279 0.000 2.518 353 H HA 0.019 4.573 4.556 -0.003 0.000 0.289 353 H C 1.128 176.393 175.328 -0.104 0.000 1.051 353 H CA 1.289 57.236 56.048 -0.167 0.000 1.280 353 H CB -0.147 29.509 29.762 -0.177 0.000 1.380 353 H HN 0.697 nan 8.280 nan 0.000 0.566 354 E N -0.078 119.736 120.200 -0.643 0.000 2.887 354 E HA 0.150 4.498 4.350 -0.003 0.000 0.206 354 E C -0.647 175.832 176.600 -0.201 0.000 0.983 354 E CA -0.586 55.554 56.400 -0.432 0.000 1.141 354 E CB -0.473 28.882 29.700 -0.575 0.000 1.061 354 E HN 0.278 nan 8.360 nan 0.000 0.468 355 C N 3.887 123.131 119.300 -0.093 0.000 2.596 355 C HA 0.170 4.629 4.460 -0.003 0.000 0.414 355 C C -1.567 173.432 174.990 0.015 0.000 1.396 355 C CA -1.275 57.783 59.018 0.067 0.000 1.698 355 C CB -0.149 27.763 27.740 0.287 0.000 2.572 355 C HN 0.431 nan 8.230 nan 0.000 0.604 356 P HA 0.096 nan 4.420 nan 0.000 0.271 356 P C -0.640 176.603 177.300 -0.094 0.000 1.218 356 P CA 0.014 63.053 63.100 -0.102 0.000 0.780 356 P CB 0.415 31.998 31.700 -0.194 0.000 0.901 357 N N 1.322 119.875 118.700 -0.245 0.000 2.458 357 N HA -0.051 4.688 4.740 -0.003 0.000 0.258 357 N C 1.116 176.412 175.510 -0.356 0.000 1.219 357 N CA 0.036 52.778 53.050 -0.513 0.000 0.902 357 N CB -0.094 37.732 38.487 -1.102 0.000 1.076 357 N HN 0.518 nan 8.380 nan 0.000 0.455 358 Y N 1.103 121.304 120.300 -0.164 0.000 2.561 358 Y HA 0.157 4.705 4.550 -0.003 0.000 0.291 358 Y C 0.135 176.145 175.900 0.182 0.000 1.141 358 Y CA -0.356 57.796 58.100 0.086 0.000 1.303 358 Y CB -0.484 38.115 38.460 0.230 0.000 1.015 358 Y HN 0.328 nan 8.280 nan 0.000 0.547 359 F N -0.017 119.764 119.950 -0.282 0.000 2.523 359 F HA 0.901 5.426 4.527 -0.003 0.000 0.329 359 F C -0.221 175.546 175.800 -0.056 0.000 1.061 359 F CA -2.156 55.743 58.000 -0.167 0.000 0.967 359 F CB 1.277 40.037 39.000 -0.401 0.000 1.218 359 F HN -0.313 nan 8.300 nan 0.000 0.480 360 R N 0.000 120.604 120.500 0.173 0.000 2.786 360 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 360 R CA 0.000 56.187 56.100 0.145 0.000 0.921 360 R CB 0.000 30.368 30.300 0.114 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535