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 1huc_1_B DATA FIRST_RESID 50 DATA SEQUENCE VSVEVSAEDL LTccGSMcGD GCNGGYPAEA WNFWTRKGLV SGGLYESHVG DATA SEQUENCE cRPYSIPPcE HHVNGSRPPc TGEGDTPKcS KIcEPGYSPT YKQDKHYGYN DATA SEQUENCE SYSVSNSEKD IMAEIYKNGP VEGAFSVYSD FLLYKSGVYQ HVTGEMMGGH DATA SEQUENCE AIRILGWGVE NGTPYWLVAN SWNTDWGDNG FFKILRGQDH CGIESEVVAG DATA SEQUENCE IPRTD 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 50 V HA 0.000 nan 4.120 nan 0.000 0.244 50 V C 0.000 176.101 176.094 0.012 0.000 1.182 50 V CA 0.000 62.312 62.300 0.020 0.000 1.235 50 V CB 0.000 31.838 31.823 0.026 0.000 1.184 51 S N 3.697 119.402 115.700 0.008 0.000 2.537 51 S HA 0.836 5.311 4.470 0.009 0.000 0.271 51 S C -2.100 172.488 174.600 -0.021 0.000 1.148 51 S CA 0.006 58.200 58.200 -0.009 0.000 0.868 51 S CB 1.921 65.122 63.200 0.001 0.000 1.115 51 S HN 1.702 nan 8.310 nan 0.000 0.461 52 V N 3.477 123.354 119.914 -0.062 0.000 2.577 52 V HA 0.523 4.648 4.120 0.009 0.000 0.303 52 V C -0.936 175.111 176.094 -0.079 0.000 1.042 52 V CA -0.580 61.672 62.300 -0.079 0.000 0.872 52 V CB 1.864 33.571 31.823 -0.193 0.000 0.998 52 V HN 0.984 nan 8.190 nan 0.000 0.423 53 E N 5.064 125.239 120.200 -0.042 0.000 2.070 53 E HA 0.236 4.592 4.350 0.009 0.000 0.282 53 E C -0.517 176.047 176.600 -0.061 0.000 1.104 53 E CA -0.246 56.122 56.400 -0.053 0.000 0.876 53 E CB 1.536 31.218 29.700 -0.030 0.000 1.055 53 E HN 0.483 nan 8.360 nan 0.000 0.401 54 V N 3.076 122.932 119.914 -0.097 0.000 2.572 54 V HA -0.038 4.087 4.120 0.009 0.000 0.291 54 V C 0.631 176.668 176.094 -0.094 0.000 1.039 54 V CA 0.047 62.292 62.300 -0.092 0.000 1.055 54 V CB 1.469 33.189 31.823 -0.171 0.000 0.969 54 V HN 0.569 nan 8.190 nan 0.000 0.482 55 S N 4.048 119.713 115.700 -0.057 0.000 2.499 55 S HA 0.414 4.889 4.470 0.009 0.000 0.275 55 S C 1.107 175.684 174.600 -0.038 0.000 1.257 55 S CA -0.093 58.086 58.200 -0.035 0.000 1.050 55 S CB 1.220 64.415 63.200 -0.009 0.000 0.937 55 S HN 0.931 nan 8.310 nan 0.000 0.490 56 A N 4.211 127.007 122.820 -0.039 0.000 2.016 56 A HA 0.076 4.401 4.320 0.009 0.000 0.217 56 A C 1.893 179.512 177.584 0.057 0.000 1.162 56 A CA 1.286 53.291 52.037 -0.054 0.000 0.662 56 A CB -0.643 18.250 19.000 -0.178 0.000 0.812 56 A HN 0.869 nan 8.150 nan 0.000 0.450 57 E N 0.660 120.946 120.200 0.144 0.000 2.051 57 E HA -0.222 4.133 4.350 0.009 0.000 0.192 57 E C 1.575 178.218 176.600 0.072 0.000 0.991 57 E CA 1.747 58.241 56.400 0.157 0.000 0.799 57 E CB -0.296 29.482 29.700 0.130 0.000 0.748 57 E HN 0.534 nan 8.360 nan 0.000 0.449 58 D N -0.992 119.452 120.400 0.072 0.000 2.117 58 D HA -0.138 4.508 4.640 0.009 0.000 0.198 58 D C 1.867 178.193 176.300 0.044 0.000 0.982 58 D CA 1.135 55.192 54.000 0.094 0.000 0.828 58 D CB -0.079 40.787 40.800 0.110 0.000 0.967 58 D HN 0.283 nan 8.370 nan 0.000 0.464 59 L N -0.306 120.919 121.223 0.004 0.000 2.162 59 L HA 0.096 4.441 4.340 0.009 0.000 0.205 59 L C 1.916 178.684 176.870 -0.170 0.000 1.086 59 L CA 0.862 55.646 54.840 -0.094 0.000 0.778 59 L CB -0.520 41.511 42.059 -0.045 0.000 0.928 59 L HN 0.102 nan 8.230 nan 0.000 0.446 60 L N -0.158 121.018 121.223 -0.078 0.000 2.012 60 L HA -0.186 4.159 4.340 0.009 0.000 0.210 60 L C 2.417 179.229 176.870 -0.097 0.000 1.073 60 L CA 2.708 57.511 54.840 -0.061 0.000 0.748 60 L CB -1.102 40.982 42.059 0.042 0.000 0.891 60 L HN 0.652 nan 8.230 nan 0.000 0.431 61 T N -5.988 108.516 114.554 -0.083 0.000 3.015 61 T HA 0.000 4.356 4.350 0.009 0.000 0.250 61 T C 1.527 176.164 174.700 -0.105 0.000 1.057 61 T CA 0.689 62.743 62.100 -0.077 0.000 1.066 61 T CB -0.848 67.994 68.868 -0.044 0.000 0.959 61 T HN 0.364 nan 8.240 nan 0.000 0.488 62 c N 0.351 118.857 118.600 -0.156 0.000 3.183 62 c HA 0.470 5.046 4.570 0.009 0.000 0.285 62 c C 2.693 176.504 174.090 -0.465 0.000 1.313 62 c CA -0.827 55.398 56.329 -0.175 0.000 1.711 62 c CB -1.531 40.993 42.510 0.024 0.000 2.135 62 c HN 0.774 nan 8.230 nan 0.000 0.651 63 c N 1.025 119.249 118.600 -0.626 0.000 2.486 63 c HA 0.439 5.014 4.570 0.009 0.000 0.279 63 c C 1.771 175.672 174.090 -0.315 0.000 1.302 63 c CA 1.743 57.586 56.329 -0.810 0.000 1.720 63 c CB -1.371 40.703 42.510 -0.726 0.000 2.030 63 c HN 0.801 nan 8.230 nan 0.000 0.490 64 G N 0.013 108.686 108.800 -0.211 0.000 2.615 64 G HA2 -0.238 3.727 3.960 0.009 0.000 0.218 64 G HA3 -0.238 3.727 3.960 0.009 0.000 0.218 64 G C 0.773 175.621 174.900 -0.086 0.000 1.339 64 G CA 0.637 45.670 45.100 -0.111 0.000 0.884 64 G HN 1.262 nan 8.290 nan 0.000 0.559 65 S N -0.484 115.189 115.700 -0.045 0.000 2.474 65 S HA -0.061 4.414 4.470 0.009 0.000 0.235 65 S C 2.335 176.938 174.600 0.004 0.000 0.997 65 S CA 1.888 60.069 58.200 -0.031 0.000 0.949 65 S CB -0.178 63.017 63.200 -0.008 0.000 0.766 65 S HN 0.980 nan 8.310 nan 0.000 0.517 66 M N 0.429 120.043 119.600 0.024 0.000 2.279 66 M HA -0.035 4.450 4.480 0.009 0.000 0.264 66 M C 1.004 177.370 176.300 0.110 0.000 1.062 66 M CA 1.296 56.647 55.300 0.086 0.000 1.099 66 M CB -0.393 32.266 32.600 0.098 0.000 1.394 66 M HN 0.468 nan 8.290 nan 0.000 0.426 67 c N 0.987 119.588 118.600 0.001 0.000 2.906 67 c HA 0.481 5.056 4.570 0.009 0.000 0.274 67 c C 1.340 175.281 174.090 -0.248 0.000 1.257 67 c CA 0.225 56.532 56.329 -0.036 0.000 1.695 67 c CB -1.138 41.311 42.510 -0.101 0.000 1.958 67 c HN 0.902 nan 8.230 nan 0.000 0.619 68 G N 1.158 109.787 108.800 -0.286 0.000 2.594 68 G HA2 -0.152 3.813 3.960 0.009 0.000 0.217 68 G HA3 -0.152 3.813 3.960 0.009 0.000 0.217 68 G C -0.735 174.007 174.900 -0.264 0.000 1.163 68 G CA 0.243 45.046 45.100 -0.496 0.000 1.074 68 G HN 0.217 nan 8.290 nan 0.000 0.589 69 D N 0.985 121.233 120.400 -0.253 0.000 2.980 69 D HA 0.556 5.201 4.640 0.009 0.000 0.333 69 D C 1.186 177.409 176.300 -0.128 0.000 1.356 69 D CA 1.847 55.754 54.000 -0.156 0.000 0.847 69 D CB -0.164 40.558 40.800 -0.129 0.000 1.122 69 D HN 1.726 nan 8.370 nan 0.000 0.475 70 G N 0.141 108.863 108.800 -0.129 0.000 2.611 70 G HA2 -0.394 3.571 3.960 0.009 0.000 0.301 70 G HA3 -0.394 3.571 3.960 0.009 0.000 0.301 70 G C 1.333 176.187 174.900 -0.077 0.000 1.233 70 G CA 0.223 45.265 45.100 -0.097 0.000 0.993 70 G HN 0.451 nan 8.290 nan 0.000 0.553 71 C N 1.524 120.789 119.300 -0.058 0.000 2.525 71 C HA 0.234 4.699 4.460 0.009 0.000 0.279 71 C C 1.681 176.641 174.990 -0.049 0.000 1.437 71 C CA 0.698 59.692 59.018 -0.040 0.000 1.704 71 C CB -1.643 26.076 27.740 -0.037 0.000 1.672 71 C HN 0.533 nan 8.230 nan 0.000 0.582 72 N N 0.702 119.363 118.700 -0.066 0.000 2.401 72 N HA 0.305 5.050 4.740 0.009 0.000 0.264 72 N C 0.336 175.794 175.510 -0.086 0.000 1.238 72 N CA 0.483 53.494 53.050 -0.066 0.000 0.889 72 N CB 0.720 39.171 38.487 -0.061 0.000 1.196 72 N HN 0.597 nan 8.380 nan 0.000 0.511 73 G N -0.887 107.854 108.800 -0.098 0.000 2.576 73 G HA2 0.192 4.157 3.960 0.009 0.000 0.686 73 G HA3 0.192 4.157 3.960 0.009 0.000 0.686 73 G C -0.615 174.156 174.900 -0.214 0.000 1.242 73 G CA -0.582 44.444 45.100 -0.124 0.000 0.819 73 G HN 0.371 nan 8.290 nan 0.000 0.655 74 G N -1.103 107.564 108.800 -0.223 0.000 2.782 74 G HA2 0.719 4.684 3.960 0.009 0.000 0.304 74 G HA3 0.719 4.684 3.960 0.009 0.000 0.304 74 G C -1.936 172.824 174.900 -0.234 0.000 1.315 74 G CA -0.656 44.225 45.100 -0.365 0.000 0.791 74 G HN 0.996 nan 8.290 nan 0.000 0.519 75 Y N 0.539 120.836 120.300 -0.006 0.000 2.575 75 Y HA 0.417 4.972 4.550 0.008 0.000 0.326 75 Y C -1.753 174.174 175.900 0.046 0.000 0.979 75 Y CA -2.935 55.174 58.100 0.015 0.000 1.286 75 Y CB 1.856 40.330 38.460 0.022 0.000 1.093 75 Y HN 0.235 nan 8.280 nan 0.000 0.501 76 P HA -0.188 nan 4.420 nan 0.000 0.219 76 P C 1.347 178.846 177.300 0.332 0.000 1.146 76 P CA 1.943 65.173 63.100 0.217 0.000 0.808 76 P CB 0.439 32.252 31.700 0.189 0.000 0.779 77 A N -0.022 122.942 122.820 0.240 0.000 1.969 77 A HA -0.176 4.150 4.320 0.009 0.000 0.218 77 A C 2.118 179.849 177.584 0.245 0.000 1.169 77 A CA 1.297 53.462 52.037 0.214 0.000 0.635 77 A CB -0.841 18.215 19.000 0.093 0.000 0.810 77 A HN 0.080 nan 8.150 nan 0.000 0.445 78 E N 0.025 120.365 120.200 0.234 0.000 2.208 78 E HA -0.069 4.286 4.350 0.009 0.000 0.193 78 E C 2.249 178.988 176.600 0.232 0.000 0.988 78 E CA 1.017 57.554 56.400 0.228 0.000 0.828 78 E CB -0.434 29.414 29.700 0.246 0.000 0.763 78 E HN 0.594 nan 8.360 nan 0.000 0.478 79 A N 0.294 123.234 122.820 0.201 0.000 1.898 79 A HA -0.145 4.180 4.320 0.009 0.000 0.216 79 A C 1.868 179.534 177.584 0.137 0.000 1.181 79 A CA 1.002 53.108 52.037 0.115 0.000 0.620 79 A CB -0.879 18.114 19.000 -0.012 0.000 0.819 79 A HN 0.256 nan 8.150 nan 0.000 0.442 80 W N -0.157 121.232 121.300 0.148 0.000 2.476 80 W HA -0.001 4.664 4.660 0.008 0.000 0.281 80 W C 2.185 178.882 176.519 0.298 0.000 1.230 80 W CA 0.813 58.289 57.345 0.219 0.000 1.287 80 W CB -0.245 29.280 29.460 0.109 0.000 1.108 80 W HN 0.362 nan 8.180 nan 0.000 0.567 81 N N 0.178 119.106 118.700 0.380 0.000 2.309 81 N HA -0.192 4.553 4.740 0.009 0.000 0.182 81 N C 1.572 177.219 175.510 0.229 0.000 1.018 81 N CA 1.052 54.250 53.050 0.246 0.000 0.876 81 N CB -0.529 38.071 38.487 0.187 0.000 0.972 81 N HN 0.113 nan 8.380 nan 0.000 0.434 82 F N 0.295 120.330 119.950 0.141 0.000 2.075 82 F HA -0.151 4.381 4.527 0.009 0.000 0.297 82 F C 2.181 178.056 175.800 0.125 0.000 1.113 82 F CA 1.563 59.623 58.000 0.101 0.000 1.218 82 F CB -0.872 38.166 39.000 0.064 0.000 0.984 82 F HN 0.122 nan 8.300 nan 0.000 0.472 83 W N 1.049 122.290 121.300 -0.097 0.000 2.325 83 W HA -0.230 4.433 4.660 0.006 0.000 0.299 83 W C 2.595 179.028 176.519 -0.143 0.000 1.215 83 W CA 2.562 59.785 57.345 -0.203 0.000 1.244 83 W CB -1.181 28.200 29.460 -0.132 0.000 1.140 83 W HN 0.104 nan 8.180 nan 0.000 0.523 84 T N -0.390 114.089 114.554 -0.125 0.000 2.904 84 T HA -0.151 4.204 4.350 0.009 0.000 0.267 84 T C 2.029 176.633 174.700 -0.160 0.000 1.059 84 T CA 1.806 63.720 62.100 -0.310 0.000 1.137 84 T CB -0.178 68.589 68.868 -0.168 0.000 0.879 84 T HN 0.266 nan 8.240 nan 0.000 0.467 85 R N -0.596 119.822 120.500 -0.137 0.000 2.064 85 R HA 0.202 4.547 4.340 0.009 0.000 0.221 85 R C 2.104 178.327 176.300 -0.127 0.000 1.136 85 R CA 0.990 57.030 56.100 -0.099 0.000 0.980 85 R CB 0.071 30.341 30.300 -0.051 0.000 0.876 85 R HN 0.068 nan 8.270 nan 0.000 0.437 86 K N -0.732 119.379 120.400 -0.482 0.000 2.308 86 K HA 0.300 4.625 4.320 0.009 0.000 0.197 86 K C -0.020 176.077 176.600 -0.839 0.000 1.049 86 K CA 0.718 56.636 56.287 -0.615 0.000 0.991 86 K CB 1.073 32.964 32.500 -1.015 0.000 0.836 86 K HN 0.434 nan 8.250 nan 0.000 0.500 87 G N 0.251 108.510 108.800 -0.901 0.000 2.795 87 G HA2 -0.198 3.767 3.960 0.009 0.000 0.664 87 G HA3 -0.198 3.767 3.960 0.009 0.000 0.664 87 G C -1.163 173.486 174.900 -0.418 0.000 1.381 87 G CA -0.660 43.910 45.100 -0.882 0.000 0.853 87 G HN 0.067 nan 8.290 nan 0.000 0.545 88 L N -0.155 120.962 121.223 -0.176 0.000 2.464 88 L HA 0.648 4.993 4.340 0.009 0.000 0.266 88 L C 0.838 177.674 176.870 -0.056 0.000 0.965 88 L CA -1.233 53.590 54.840 -0.027 0.000 0.833 88 L CB 2.000 44.098 42.059 0.065 0.000 1.296 88 L HN 1.032 nan 8.230 nan 0.000 0.405 89 V N -0.495 119.342 119.914 -0.128 0.000 3.336 89 V HA 0.680 4.806 4.120 0.009 0.000 0.314 89 V C 0.574 176.662 176.094 -0.010 0.000 1.088 89 V CA -0.522 61.676 62.300 -0.169 0.000 1.033 89 V CB 1.526 33.148 31.823 -0.334 0.000 1.181 89 V HN 0.886 nan 8.190 nan 0.000 0.449 90 S N -0.185 115.514 115.700 -0.002 0.000 2.634 90 S HA 0.797 5.272 4.470 0.009 0.000 0.261 90 S C 0.245 174.782 174.600 -0.105 0.000 1.271 90 S CA 0.088 58.279 58.200 -0.015 0.000 0.985 90 S CB 0.769 63.976 63.200 0.012 0.000 0.968 90 S HN 2.505 nan 8.310 nan 0.000 0.568 91 G N -0.857 107.894 108.800 -0.082 0.000 2.380 91 G HA2 0.511 4.476 3.960 0.009 0.000 0.305 91 G HA3 0.511 4.476 3.960 0.009 0.000 0.305 91 G C -0.297 174.581 174.900 -0.038 0.000 1.672 91 G CA -0.401 44.651 45.100 -0.081 0.000 0.904 91 G HN 0.993 nan 8.290 nan 0.000 0.686 92 G N -0.288 108.496 108.800 -0.026 0.000 2.574 92 G HA2 0.637 4.603 3.960 0.009 0.000 0.248 92 G HA3 0.637 4.603 3.960 0.009 0.000 0.248 92 G C -0.180 174.742 174.900 0.036 0.000 1.422 92 G CA -0.649 44.451 45.100 0.001 0.000 1.051 92 G HN 0.735 nan 8.290 nan 0.000 0.560 93 L N -1.197 120.056 121.223 0.049 0.000 2.456 93 L HA 0.352 4.697 4.340 0.009 0.000 0.257 93 L C 0.089 177.057 176.870 0.163 0.000 1.162 93 L CA -0.937 53.964 54.840 0.101 0.000 0.808 93 L CB 0.856 42.964 42.059 0.081 0.000 1.136 93 L HN 0.481 nan 8.230 nan 0.000 0.466 94 Y N 2.288 122.647 120.300 0.098 0.000 2.610 94 Y HA 0.026 4.581 4.550 0.009 0.000 0.332 94 Y C 1.091 176.991 175.900 0.000 0.000 1.201 94 Y CA 0.579 58.715 58.100 0.061 0.000 1.465 94 Y CB 0.231 38.752 38.460 0.102 0.000 1.283 94 Y HN 0.747 nan 8.280 nan 0.000 0.563 95 E N 1.433 121.297 120.200 -0.561 0.000 3.799 95 E HA -0.298 4.057 4.350 0.009 0.000 0.320 95 E C 1.495 177.940 176.600 -0.259 0.000 0.760 95 E CA 1.193 57.257 56.400 -0.560 0.000 1.153 95 E CB -1.593 27.830 29.700 -0.461 0.000 1.589 95 E HN 0.798 nan 8.360 nan 0.000 0.448 96 S N -0.507 115.107 115.700 -0.144 0.000 2.382 96 S HA -0.192 4.283 4.470 0.009 0.000 0.228 96 S C 0.980 175.624 174.600 0.072 0.000 1.027 96 S CA 1.438 59.637 58.200 -0.001 0.000 0.991 96 S CB -0.314 62.897 63.200 0.018 0.000 0.823 96 S HN 0.442 nan 8.310 nan 0.000 0.469 97 H N -0.195 118.861 119.070 -0.023 0.000 2.899 97 H HA -0.115 4.446 4.556 0.008 0.000 0.282 97 H C 0.029 175.371 175.328 0.024 0.000 1.198 97 H CA 0.901 56.946 56.048 -0.005 0.000 1.140 97 H CB -2.242 27.521 29.762 0.003 0.000 1.317 97 H HN 0.631 nan 8.280 nan 0.000 0.375 98 V N -1.207 118.745 119.914 0.064 0.000 2.394 98 V HA 0.742 4.868 4.120 0.009 0.000 0.282 98 V C 0.826 176.906 176.094 -0.023 0.000 1.031 98 V CA 1.032 63.370 62.300 0.062 0.000 0.881 98 V CB 1.463 33.323 31.823 0.062 0.000 0.982 98 V HN 0.923 nan 8.190 nan 0.000 0.451 99 G N 3.642 112.405 108.800 -0.060 0.000 2.698 99 G HA2 -0.226 3.739 3.960 0.009 0.000 0.225 99 G HA3 -0.226 3.739 3.960 0.009 0.000 0.225 99 G C 0.685 175.091 174.900 -0.824 0.000 1.345 99 G CA 0.126 44.990 45.100 -0.393 0.000 0.871 99 G HN 1.796 nan 8.290 nan 0.000 0.540 100 c N -0.018 117.987 118.600 -0.992 0.000 2.473 100 c HA 0.272 4.847 4.570 0.009 0.000 0.279 100 c C 1.599 175.556 174.090 -0.221 0.000 1.250 100 c CA 1.759 57.668 56.329 -0.700 0.000 1.713 100 c CB -0.959 41.341 42.510 -0.350 0.000 2.066 100 c HN 0.596 nan 8.230 nan 0.000 0.474 101 R N 0.863 121.282 120.500 -0.135 0.000 2.477 101 R HA 0.320 4.665 4.340 0.009 0.000 0.285 101 R C -2.668 173.616 176.300 -0.028 0.000 1.415 101 R CA -1.455 54.625 56.100 -0.033 0.000 1.446 101 R CB 1.007 31.337 30.300 0.049 0.000 1.110 101 R HN 0.421 nan 8.270 nan 0.000 0.590 102 P HA -0.153 nan 4.420 nan 0.000 0.270 102 P C -0.802 176.547 177.300 0.082 0.000 1.227 102 P CA -0.089 63.007 63.100 -0.008 0.000 0.788 102 P CB 0.498 32.147 31.700 -0.085 0.000 0.926 103 Y N 0.772 121.070 120.300 -0.004 0.000 2.309 103 Y HA 0.228 4.782 4.550 0.008 0.000 0.327 103 Y C 1.434 177.417 175.900 0.140 0.000 1.172 103 Y CA 0.309 58.437 58.100 0.047 0.000 1.280 103 Y CB 0.802 39.302 38.460 0.065 0.000 1.234 103 Y HN 0.393 nan 8.280 nan 0.000 0.512 104 S N 3.085 118.560 115.700 -0.375 0.000 2.540 104 S HA 0.272 4.747 4.470 0.009 0.000 0.222 104 S C -0.120 174.403 174.600 -0.128 0.000 1.008 104 S CA -0.168 57.970 58.200 -0.103 0.000 0.939 104 S CB -0.099 63.006 63.200 -0.159 0.000 0.865 104 S HN 0.396 nan 8.310 nan 0.000 0.499 105 I N 4.465 124.631 120.570 -0.673 0.000 2.371 105 I HA 0.404 4.579 4.170 0.009 0.000 0.290 105 I C -2.271 173.586 176.117 -0.433 0.000 1.028 105 I CA -2.260 58.751 61.300 -0.482 0.000 1.345 105 I CB 0.874 38.570 38.000 -0.505 0.000 1.407 105 I HN 0.065 nan 8.210 nan 0.000 0.501 106 P HA 0.263 nan 4.420 nan 0.000 0.274 106 P C -2.609 174.432 177.300 -0.432 0.000 1.237 106 P CA -1.438 61.001 63.100 -1.101 0.000 0.793 106 P CB -0.314 30.816 31.700 -0.950 0.000 0.977 107 P HA 0.171 nan 4.420 nan 0.000 0.274 107 P C -0.499 176.719 177.300 -0.137 0.000 1.237 107 P CA -0.041 62.999 63.100 -0.099 0.000 0.793 107 P CB 0.376 32.071 31.700 -0.009 0.000 0.977 108 c N -1.828 116.689 118.600 -0.139 0.000 3.318 108 c HA 0.498 5.074 4.570 0.009 0.000 0.322 108 c C -0.505 173.464 174.090 -0.202 0.000 1.398 108 c CA -1.000 55.201 56.329 -0.212 0.000 1.339 108 c CB 1.207 43.514 42.510 -0.338 0.000 1.668 108 c HN 0.440 nan 8.230 nan 0.000 0.462 109 E N 1.251 121.350 120.200 -0.168 0.000 2.299 109 E HA 0.181 4.536 4.350 0.009 0.000 0.272 109 E C -0.301 176.139 176.600 -0.268 0.000 1.043 109 E CA 0.473 56.820 56.400 -0.088 0.000 0.895 109 E CB 0.132 29.803 29.700 -0.049 0.000 1.011 109 E HN 0.704 nan 8.360 nan 0.000 0.432 110 H N 3.837 122.797 119.070 -0.182 0.000 2.685 110 H HA 0.139 4.700 4.556 0.009 0.000 0.286 110 H C 0.188 175.424 175.328 -0.153 0.000 1.102 110 H CA -0.447 55.308 56.048 -0.490 0.000 1.254 110 H CB 0.307 29.569 29.762 -0.833 0.000 1.397 110 H HN 0.622 nan 8.280 nan 0.000 0.473 111 H N -0.319 118.727 119.070 -0.040 0.000 3.047 111 H HA -0.163 4.398 4.556 0.009 0.000 0.263 111 H C 0.222 175.631 175.328 0.136 0.000 1.168 111 H CA 0.941 57.011 56.048 0.036 0.000 1.152 111 H CB -1.809 27.997 29.762 0.073 0.000 1.278 111 H HN 0.426 nan 8.280 nan 0.000 0.339 112 V N -0.936 119.109 119.914 0.218 0.000 2.960 112 V HA 0.522 4.647 4.120 0.009 0.000 0.315 112 V C 0.606 176.758 176.094 0.097 0.000 1.087 112 V CA -1.113 61.299 62.300 0.185 0.000 0.982 112 V CB 2.703 34.666 31.823 0.234 0.000 1.039 112 V HN 0.292 nan 8.190 nan 0.000 0.437 113 N N 1.307 120.052 118.700 0.075 0.000 2.493 113 N HA 0.742 5.488 4.740 0.009 0.000 0.275 113 N C 0.012 175.554 175.510 0.052 0.000 1.186 113 N CA 0.279 53.357 53.050 0.047 0.000 0.978 113 N CB 1.826 40.332 38.487 0.032 0.000 1.184 113 N HN 1.512 nan 8.380 nan 0.000 0.487 114 G N -1.198 107.624 108.800 0.037 0.000 2.325 114 G HA2 0.165 4.131 3.960 0.009 0.000 0.297 114 G HA3 0.165 4.131 3.960 0.009 0.000 0.297 114 G C 0.101 175.013 174.900 0.021 0.000 1.448 114 G CA -0.033 45.090 45.100 0.039 0.000 0.838 114 G HN 0.557 nan 8.290 nan 0.000 0.579 115 S N -0.662 115.052 115.700 0.022 0.000 2.425 115 S HA 0.146 4.621 4.470 0.009 0.000 0.225 115 S C 1.191 175.793 174.600 0.003 0.000 1.024 115 S CA 0.402 58.611 58.200 0.014 0.000 0.951 115 S CB 0.000 63.214 63.200 0.023 0.000 0.796 115 S HN 0.641 nan 8.310 nan 0.000 0.498 116 R N 2.371 122.871 120.500 0.001 0.000 2.707 116 R HA 0.307 4.652 4.340 0.009 0.000 0.270 116 R C -2.448 173.825 176.300 -0.044 0.000 1.083 116 R CA -1.782 54.306 56.100 -0.020 0.000 1.182 116 R CB -0.279 30.005 30.300 -0.026 0.000 1.084 116 R HN 0.274 nan 8.270 nan 0.000 0.528 117 P HA 0.019 nan 4.420 nan 0.000 0.266 117 P C -2.482 174.740 177.300 -0.129 0.000 1.195 117 P CA -1.004 62.043 63.100 -0.088 0.000 0.768 117 P CB -0.221 31.421 31.700 -0.097 0.000 0.838 118 P HA -0.074 nan 4.420 nan 0.000 0.266 118 P C -0.078 177.071 177.300 -0.251 0.000 1.186 118 P CA 0.290 63.276 63.100 -0.191 0.000 0.767 118 P CB 0.164 31.774 31.700 -0.150 0.000 0.820 119 c N 2.724 121.104 118.600 -0.367 0.000 2.585 119 c HA 0.220 4.795 4.570 0.009 0.000 0.406 119 c C 1.153 175.064 174.090 -0.299 0.000 1.312 119 c CA 0.085 56.167 56.329 -0.411 0.000 1.924 119 c CB -0.486 41.623 42.510 -0.669 0.000 2.578 119 c HN 0.546 nan 8.230 nan 0.000 0.580 120 T N 2.465 116.882 114.554 -0.230 0.000 2.849 120 T HA 0.338 4.693 4.350 0.009 0.000 0.284 120 T C 1.437 176.038 174.700 -0.165 0.000 1.004 120 T CA 0.353 62.352 62.100 -0.168 0.000 1.021 120 T CB 1.152 69.937 68.868 -0.138 0.000 1.013 120 T HN 0.943 nan 8.240 nan 0.000 0.527 121 G N 1.270 109.995 108.800 -0.125 0.000 2.900 121 G HA2 -0.075 3.890 3.960 0.009 0.000 0.212 121 G HA3 -0.075 3.890 3.960 0.009 0.000 0.212 121 G C 0.074 174.916 174.900 -0.097 0.000 1.359 121 G CA 1.209 46.247 45.100 -0.104 0.000 0.800 121 G HN 0.691 nan 8.290 nan 0.000 0.680 122 E N -2.665 117.486 120.200 -0.081 0.000 2.433 122 E HA 0.667 5.022 4.350 0.009 0.000 0.264 122 E C 0.190 176.747 176.600 -0.071 0.000 0.960 122 E CA -0.188 56.172 56.400 -0.067 0.000 0.866 122 E CB 0.807 30.475 29.700 -0.053 0.000 1.615 122 E HN 0.582 nan 8.360 nan 0.000 0.442 123 G N -0.772 107.989 108.800 -0.065 0.000 2.976 123 G HA2 0.372 4.338 3.960 0.009 0.000 0.276 123 G HA3 0.372 4.338 3.960 0.009 0.000 0.276 123 G C -1.355 173.507 174.900 -0.064 0.000 1.207 123 G CA -0.723 44.335 45.100 -0.069 0.000 0.803 123 G HN 0.352 nan 8.290 nan 0.000 0.572 124 D N 1.672 122.031 120.400 -0.068 0.000 2.280 124 D HA 0.350 4.995 4.640 0.009 0.000 0.243 124 D C -0.102 176.155 176.300 -0.072 0.000 1.129 124 D CA 0.228 54.189 54.000 -0.065 0.000 0.848 124 D CB 1.316 42.078 40.800 -0.062 0.000 1.107 124 D HN 0.137 nan 8.370 nan 0.000 0.471 125 T N 3.872 118.387 114.554 -0.066 0.000 2.793 125 T HA 0.179 4.534 4.350 0.009 0.000 0.289 125 T C -1.801 172.855 174.700 -0.073 0.000 0.956 125 T CA -0.866 61.193 62.100 -0.068 0.000 1.177 125 T CB 0.383 69.212 68.868 -0.064 0.000 0.897 125 T HN 0.175 nan 8.240 nan 0.000 0.533 126 P HA 0.248 nan 4.420 nan 0.000 0.274 126 P C -0.333 176.928 177.300 -0.065 0.000 1.264 126 P CA -0.652 62.400 63.100 -0.080 0.000 0.795 126 P CB 0.512 32.152 31.700 -0.101 0.000 1.064 127 K N -1.101 119.263 120.400 -0.059 0.000 2.185 127 K HA 0.513 4.839 4.320 0.009 0.000 0.240 127 K C -0.815 175.755 176.600 -0.049 0.000 0.983 127 K CA -0.863 55.392 56.287 -0.053 0.000 0.873 127 K CB 0.185 32.655 32.500 -0.049 0.000 1.118 127 K HN 0.333 nan 8.250 nan 0.000 0.441 128 c N 2.267 120.838 118.600 -0.048 0.000 2.610 128 c HA 0.290 4.865 4.570 0.009 0.000 0.382 128 c C -0.484 173.567 174.090 -0.065 0.000 1.287 128 c CA -0.241 56.062 56.329 -0.043 0.000 1.640 128 c CB -2.070 40.418 42.510 -0.035 0.000 2.335 128 c HN 0.614 nan 8.230 nan 0.000 0.577 129 S N 6.579 122.231 115.700 -0.080 0.000 2.474 129 S HA 0.252 4.727 4.470 0.009 0.000 0.320 129 S C -0.052 174.380 174.600 -0.281 0.000 1.067 129 S CA -0.543 57.577 58.200 -0.133 0.000 1.127 129 S CB 0.549 63.693 63.200 -0.094 0.000 0.971 129 S HN 0.781 nan 8.310 nan 0.000 0.472 130 K N 3.288 123.432 120.400 -0.427 0.000 2.408 130 K HA 0.290 4.615 4.320 0.009 0.000 0.231 130 K C -0.362 175.732 176.600 -0.842 0.000 1.261 130 K CA 0.292 55.938 56.287 -1.069 0.000 1.193 130 K CB -0.450 31.620 32.500 -0.718 0.000 1.431 130 K HN 0.565 nan 8.250 nan 0.000 0.243 131 I N -0.207 120.046 120.570 -0.529 0.000 3.004 131 I HA 0.189 4.365 4.170 0.009 0.000 0.305 131 I C -0.599 175.546 176.117 0.045 0.000 1.312 131 I CA -0.931 60.274 61.300 -0.157 0.000 0.992 131 I CB 1.914 39.866 38.000 -0.080 0.000 1.282 131 I HN 0.316 nan 8.210 nan 0.000 0.449 132 c N 2.799 121.498 118.600 0.164 0.000 2.396 132 c HA 0.325 4.901 4.570 0.009 0.000 0.359 132 c C 0.008 174.170 174.090 0.120 0.000 1.307 132 c CA -0.470 55.964 56.329 0.175 0.000 2.392 132 c CB 0.527 43.221 42.510 0.306 0.000 2.245 132 c HN 0.764 nan 8.230 nan 0.000 0.615 133 E N 1.262 121.523 120.200 0.101 0.000 2.404 133 E HA 0.241 4.596 4.350 0.009 0.000 0.261 133 E C -2.634 174.055 176.600 0.148 0.000 1.074 133 E CA -0.984 55.479 56.400 0.106 0.000 0.917 133 E CB -0.455 29.299 29.700 0.090 0.000 0.965 133 E HN 0.356 nan 8.360 nan 0.000 0.433 134 P HA -0.049 nan 4.420 nan 0.000 0.263 134 P C 0.723 178.093 177.300 0.117 0.000 1.175 134 P CA 1.642 64.799 63.100 0.094 0.000 0.761 134 P CB 0.556 32.297 31.700 0.068 0.000 0.794 135 G N 1.977 110.833 108.800 0.092 0.000 2.420 135 G HA2 -0.293 3.672 3.960 0.009 0.000 0.221 135 G HA3 -0.293 3.672 3.960 0.009 0.000 0.221 135 G C -0.037 174.925 174.900 0.103 0.000 1.117 135 G CA -0.299 44.849 45.100 0.079 0.000 0.657 135 G HN 0.548 nan 8.290 nan 0.000 0.512 136 Y N 2.937 123.269 120.300 0.053 0.000 2.511 136 Y HA 0.517 5.074 4.550 0.011 0.000 0.332 136 Y C 0.365 176.293 175.900 0.047 0.000 1.177 136 Y CA 0.704 58.836 58.100 0.054 0.000 1.422 136 Y CB 0.930 39.430 38.460 0.066 0.000 1.271 136 Y HN 0.248 nan 8.280 nan 0.000 0.550 137 S N 7.313 122.552 115.700 -0.769 0.000 2.549 137 S HA 0.525 5.001 4.470 0.009 0.000 0.280 137 S C -2.509 171.639 174.600 -0.753 0.000 1.109 137 S CA -1.113 56.794 58.200 -0.489 0.000 0.905 137 S CB 2.266 65.327 63.200 -0.231 0.000 1.081 137 S HN 0.593 nan 8.310 nan 0.000 0.477 138 P HA 0.355 nan 4.420 nan 0.000 0.348 138 P C -0.322 177.024 177.300 0.076 0.000 1.286 138 P CA -0.332 62.725 63.100 -0.070 0.000 0.781 138 P CB -0.276 31.412 31.700 -0.019 0.000 1.688 139 T N -3.297 111.311 114.554 0.090 0.000 2.918 139 T HA 0.032 4.387 4.350 0.009 0.000 0.302 139 T C 1.159 175.980 174.700 0.202 0.000 1.045 139 T CA -0.175 62.014 62.100 0.149 0.000 1.114 139 T CB -0.262 68.673 68.868 0.111 0.000 0.965 139 T HN 0.370 nan 8.240 nan 0.000 0.540 140 Y N 2.762 123.117 120.300 0.092 0.000 2.096 140 Y HA -0.278 4.278 4.550 0.010 0.000 0.278 140 Y C 2.552 178.472 175.900 0.032 0.000 1.192 140 Y CA 2.505 60.642 58.100 0.062 0.000 1.143 140 Y CB -0.144 38.342 38.460 0.044 0.000 0.963 140 Y HN 0.804 nan 8.280 nan 0.000 0.505 141 K N 0.325 120.859 120.400 0.224 0.000 2.211 141 K HA -0.235 4.090 4.320 0.009 0.000 0.203 141 K C 1.906 178.516 176.600 0.017 0.000 1.050 141 K CA 1.737 58.088 56.287 0.107 0.000 0.945 141 K CB -0.211 32.380 32.500 0.152 0.000 0.732 141 K HN 0.720 nan 8.250 nan 0.000 0.451 142 Q N -0.789 119.029 119.800 0.030 0.000 2.319 142 Q HA -0.027 4.318 4.340 0.009 0.000 0.209 142 Q C 0.303 176.285 176.000 -0.030 0.000 0.884 142 Q CA 0.547 56.358 55.803 0.014 0.000 0.938 142 Q CB 0.401 29.160 28.738 0.036 0.000 1.098 142 Q HN 0.075 nan 8.270 nan 0.000 0.517 143 D N 0.666 121.029 120.400 -0.062 0.000 2.339 143 D HA 0.050 4.695 4.640 0.009 0.000 0.217 143 D C -0.312 175.737 176.300 -0.420 0.000 1.050 143 D CA 0.085 53.997 54.000 -0.146 0.000 0.856 143 D CB 0.365 41.160 40.800 -0.008 0.000 0.922 143 D HN -0.047 nan 8.370 nan 0.000 0.518 144 K N 1.002 121.175 120.400 -0.378 0.000 2.401 144 K HA 0.102 4.427 4.320 0.009 0.000 0.278 144 K C -0.213 176.062 176.600 -0.542 0.000 1.018 144 K CA 0.192 56.190 56.287 -0.482 0.000 0.981 144 K CB 0.422 32.682 32.500 -0.401 0.000 0.933 144 K HN 0.317 nan 8.250 nan 0.000 0.477 145 H N 2.711 121.699 119.070 -0.136 0.000 2.529 145 H HA 0.290 4.849 4.556 0.005 0.000 0.348 145 H C -0.548 174.766 175.328 -0.023 0.000 1.079 145 H CA -0.487 55.602 56.048 0.068 0.000 1.198 145 H CB 0.927 30.790 29.762 0.168 0.000 1.521 145 H HN 0.395 nan 8.280 nan 0.000 0.514 146 Y N -0.008 120.305 120.300 0.022 0.000 2.567 146 Y HA 0.518 5.072 4.550 0.006 0.000 0.333 146 Y C 1.001 176.407 175.900 -0.823 0.000 1.106 146 Y CA -0.869 57.000 58.100 -0.385 0.000 1.157 146 Y CB 1.560 39.847 38.460 -0.288 0.000 1.277 146 Y HN 0.720 nan 8.280 nan 0.000 0.490 147 G N -0.717 107.268 108.800 -1.358 0.000 2.441 147 G HA2 0.255 4.220 3.960 0.009 0.000 0.334 147 G HA3 0.255 4.220 3.960 0.009 0.000 0.334 147 G C -0.694 173.836 174.900 -0.616 0.000 1.161 147 G CA -0.275 43.767 45.100 -1.763 0.000 0.935 147 G HN 0.702 nan 8.290 nan 0.000 0.488 148 Y N 1.362 121.428 120.300 -0.390 0.000 2.269 148 Y HA 0.116 4.672 4.550 0.009 0.000 0.294 148 Y C 0.876 176.719 175.900 -0.096 0.000 1.120 148 Y CA 1.241 59.248 58.100 -0.155 0.000 1.159 148 Y CB 0.361 38.799 38.460 -0.037 0.000 1.024 148 Y HN 0.710 nan 8.280 nan 0.000 0.532 149 N N -1.039 117.577 118.700 -0.140 0.000 3.261 149 N HA 0.291 5.036 4.740 0.009 0.000 0.248 149 N C -1.799 173.763 175.510 0.086 0.000 1.498 149 N CA -0.172 52.834 53.050 -0.074 0.000 0.884 149 N CB 1.385 39.814 38.487 -0.097 0.000 1.428 149 N HN -0.019 nan 8.380 nan 0.000 0.517 150 S N -0.724 115.001 115.700 0.042 0.000 2.542 150 S HA 0.741 5.216 4.470 0.009 0.000 0.276 150 S C -2.216 172.327 174.600 -0.094 0.000 1.148 150 S CA -0.702 57.445 58.200 -0.089 0.000 0.886 150 S CB 0.150 63.454 63.200 0.173 0.000 1.109 150 S HN 0.952 nan 8.310 nan 0.000 0.458 151 Y N -0.434 119.860 120.300 -0.010 0.000 2.662 151 Y HA 0.712 5.267 4.550 0.008 0.000 0.334 151 Y C -0.460 175.369 175.900 -0.117 0.000 1.185 151 Y CA -1.100 56.973 58.100 -0.045 0.000 1.074 151 Y CB 0.588 39.032 38.460 -0.027 0.000 1.330 151 Y HN 0.433 nan 8.280 nan 0.000 0.458 152 S N 0.865 116.623 115.700 0.096 0.000 2.565 152 S HA 0.634 5.109 4.470 0.009 0.000 0.276 152 S C -0.691 173.982 174.600 0.121 0.000 1.326 152 S CA -0.538 57.689 58.200 0.046 0.000 1.045 152 S CB 0.578 63.801 63.200 0.038 0.000 0.918 152 S HN 0.517 nan 8.310 nan 0.000 0.505 153 V N 3.814 123.755 119.914 0.045 0.000 2.459 153 V HA 0.367 4.492 4.120 0.009 0.000 0.295 153 V C 0.214 176.305 176.094 -0.005 0.000 1.029 153 V CA -0.869 61.450 62.300 0.031 0.000 0.874 153 V CB 1.799 33.630 31.823 0.012 0.000 0.985 153 V HN 0.935 nan 8.190 nan 0.000 0.438 154 S N 2.741 118.438 115.700 -0.005 0.000 2.566 154 S HA -0.019 4.456 4.470 0.009 0.000 0.280 154 S C 0.639 175.236 174.600 -0.006 0.000 1.343 154 S CA -0.176 58.020 58.200 -0.006 0.000 1.036 154 S CB -0.097 63.100 63.200 -0.006 0.000 0.866 154 S HN 0.858 nan 8.310 nan 0.000 0.526 155 N N 1.339 120.039 118.700 0.002 0.000 2.819 155 N HA 0.128 4.873 4.740 0.009 0.000 0.284 155 N C -0.865 174.661 175.510 0.028 0.000 1.196 155 N CA -0.186 52.873 53.050 0.015 0.000 1.114 155 N CB -0.046 38.453 38.487 0.020 0.000 1.437 155 N HN 0.426 nan 8.380 nan 0.000 0.518 156 S N 1.678 117.398 115.700 0.034 0.000 2.706 156 S HA 0.050 4.525 4.470 0.009 0.000 0.270 156 S C 0.762 175.405 174.600 0.071 0.000 1.163 156 S CA -0.833 57.389 58.200 0.037 0.000 1.042 156 S CB 0.827 64.031 63.200 0.007 0.000 1.079 156 S HN 0.638 nan 8.310 nan 0.000 0.474 157 E N 3.697 123.969 120.200 0.120 0.000 2.267 157 E HA -0.224 4.131 4.350 0.009 0.000 0.197 157 E C 1.501 178.111 176.600 0.017 0.000 0.998 157 E CA 1.378 57.906 56.400 0.214 0.000 0.830 157 E CB -0.152 29.616 29.700 0.112 0.000 0.751 157 E HN 0.569 nan 8.360 nan 0.000 0.491 158 K N 1.054 121.419 120.400 -0.059 0.000 2.076 158 K HA -0.116 4.209 4.320 0.009 0.000 0.204 158 K C 1.477 178.023 176.600 -0.091 0.000 1.051 158 K CA 1.656 57.866 56.287 -0.128 0.000 0.949 158 K CB 0.072 32.509 32.500 -0.105 0.000 0.726 158 K HN 0.003 nan 8.250 nan 0.000 0.443 159 D N 0.348 120.726 120.400 -0.036 0.000 2.144 159 D HA -0.091 4.555 4.640 0.009 0.000 0.200 159 D C 1.720 178.022 176.300 0.003 0.000 0.978 159 D CA 1.189 55.178 54.000 -0.019 0.000 0.833 159 D CB 0.052 40.845 40.800 -0.012 0.000 0.961 159 D HN 0.315 nan 8.370 nan 0.000 0.470 160 I N -0.278 120.309 120.570 0.028 0.000 2.584 160 I HA -0.102 4.073 4.170 0.009 0.000 0.255 160 I C 2.200 178.383 176.117 0.110 0.000 1.145 160 I CA 0.404 61.731 61.300 0.045 0.000 1.462 160 I CB -0.050 37.932 38.000 -0.029 0.000 1.102 160 I HN -0.076 nan 8.210 nan 0.000 0.433 161 M N 0.455 120.060 119.600 0.008 0.000 2.175 161 M HA -0.151 4.335 4.480 0.009 0.000 0.264 161 M C 2.547 178.832 176.300 -0.025 0.000 1.063 161 M CA 1.904 56.985 55.300 -0.365 0.000 1.119 161 M CB -0.394 31.614 32.600 -0.987 0.000 1.377 161 M HN 0.308 nan 8.290 nan 0.000 0.415 162 A N -0.056 122.759 122.820 -0.009 0.000 1.858 162 A HA -0.169 4.156 4.320 0.009 0.000 0.216 162 A C 2.077 179.777 177.584 0.194 0.000 1.190 162 A CA 1.571 53.673 52.037 0.107 0.000 0.617 162 A CB -0.615 18.400 19.000 0.026 0.000 0.827 162 A HN 0.331 nan 8.150 nan 0.000 0.443 163 E N 0.256 120.537 120.200 0.135 0.000 2.049 163 E HA -0.195 4.161 4.350 0.009 0.000 0.198 163 E C 1.951 178.667 176.600 0.193 0.000 1.007 163 E CA 1.531 58.017 56.400 0.142 0.000 0.809 163 E CB -0.471 29.296 29.700 0.111 0.000 0.749 163 E HN 0.700 nan 8.360 nan 0.000 0.450 164 I N -0.239 120.479 120.570 0.248 0.000 2.127 164 I HA -0.313 3.862 4.170 0.009 0.000 0.241 164 I C 2.452 178.750 176.117 0.302 0.000 1.075 164 I CA 1.450 62.925 61.300 0.292 0.000 1.334 164 I CB -0.589 37.666 38.000 0.426 0.000 1.040 164 I HN 0.101 nan 8.210 nan 0.000 0.405 165 Y N 2.122 122.615 120.300 0.322 0.000 2.053 165 Y HA -0.318 4.239 4.550 0.010 0.000 0.277 165 Y C 2.600 178.596 175.900 0.159 0.000 1.159 165 Y CA 1.832 60.102 58.100 0.282 0.000 1.125 165 Y CB -0.263 38.416 38.460 0.365 0.000 0.969 165 Y HN -0.017 nan 8.280 nan 0.000 0.492 166 K N -0.723 119.809 120.400 0.220 0.000 2.026 166 K HA -0.142 4.183 4.320 0.009 0.000 0.208 166 K C 1.254 177.885 176.600 0.051 0.000 1.048 166 K CA 1.601 57.950 56.287 0.102 0.000 0.929 166 K CB -0.104 32.482 32.500 0.143 0.000 0.713 166 K HN 0.336 nan 8.250 nan 0.000 0.439 167 N N -1.095 117.662 118.700 0.095 0.000 2.143 167 N HA 0.100 4.845 4.740 0.009 0.000 0.222 167 N C 0.039 175.610 175.510 0.102 0.000 1.264 167 N CA 0.742 53.854 53.050 0.104 0.000 0.897 167 N CB 1.866 40.444 38.487 0.152 0.000 1.092 167 N HN 0.273 nan 8.380 nan 0.000 0.516 168 G N 1.581 110.438 108.800 0.096 0.000 2.655 168 G HA2 -0.170 3.795 3.960 0.009 0.000 0.680 168 G HA3 -0.170 3.795 3.960 0.009 0.000 0.680 168 G C -2.984 171.983 174.900 0.112 0.000 1.302 168 G CA -1.101 44.054 45.100 0.092 0.000 0.872 168 G HN -0.049 nan 8.290 nan 0.000 0.540 169 P HA 0.385 nan 4.420 nan 0.000 0.267 169 P C 0.598 177.944 177.300 0.076 0.000 1.201 169 P CA 0.374 63.534 63.100 0.101 0.000 0.775 169 P CB 0.865 32.623 31.700 0.097 0.000 0.854 170 V N -1.050 118.885 119.914 0.035 0.000 3.204 170 V HA 0.609 4.734 4.120 0.009 0.000 0.316 170 V C -0.344 175.746 176.094 -0.007 0.000 1.160 170 V CA -0.929 61.341 62.300 -0.050 0.000 1.044 170 V CB 1.706 33.462 31.823 -0.112 0.000 1.136 170 V HN 0.466 nan 8.190 nan 0.000 0.455 171 E N -0.164 120.007 120.200 -0.049 0.000 2.171 171 E HA 0.688 5.043 4.350 0.009 0.000 0.271 171 E C -0.183 176.378 176.600 -0.064 0.000 0.916 171 E CA -0.170 56.246 56.400 0.028 0.000 0.774 171 E CB 1.538 31.387 29.700 0.249 0.000 1.128 171 E HN 1.172 nan 8.360 nan 0.000 0.403 172 G N 1.984 110.754 108.800 -0.051 0.000 3.211 172 G HA2 0.832 4.797 3.960 0.009 0.000 0.262 172 G HA3 0.832 4.797 3.960 0.009 0.000 0.262 172 G C -1.393 173.513 174.900 0.008 0.000 1.352 172 G CA -0.382 44.684 45.100 -0.057 0.000 1.004 172 G HN 0.680 nan 8.290 nan 0.000 0.559 173 A N -1.086 121.761 122.820 0.045 0.000 2.589 173 A HA 0.772 5.097 4.320 0.009 0.000 0.296 173 A C -1.341 176.343 177.584 0.167 0.000 1.062 173 A CA -0.594 51.490 52.037 0.077 0.000 0.686 173 A CB 1.190 20.188 19.000 -0.004 0.000 1.282 173 A HN 1.907 nan 8.150 nan 0.000 0.404 174 F N -0.223 119.695 119.950 -0.053 0.000 2.613 174 F HA 0.830 5.362 4.527 0.008 0.000 0.314 174 F C -0.149 175.595 175.800 -0.093 0.000 1.075 174 F CA -1.186 56.786 58.000 -0.047 0.000 0.945 174 F CB 1.157 40.149 39.000 -0.013 0.000 1.310 174 F HN 0.330 nan 8.300 nan 0.000 0.467 175 S N 1.636 117.232 115.700 -0.173 0.000 2.488 175 S HA 0.420 4.895 4.470 0.009 0.000 0.278 175 S C -0.180 174.122 174.600 -0.497 0.000 1.259 175 S CA -0.593 57.390 58.200 -0.361 0.000 1.061 175 S CB 0.731 63.804 63.200 -0.211 0.000 0.910 175 S HN 0.538 nan 8.310 nan 0.000 0.491 176 V N 4.710 124.203 119.914 -0.702 0.000 2.607 176 V HA 0.339 4.464 4.120 0.009 0.000 0.289 176 V C -0.662 175.147 176.094 -0.476 0.000 1.053 176 V CA -0.161 61.793 62.300 -0.577 0.000 0.996 176 V CB 0.393 31.837 31.823 -0.630 0.000 0.995 176 V HN 0.760 nan 8.190 nan 0.000 0.476 177 Y N 1.129 121.373 120.300 -0.094 0.000 2.570 177 Y HA 0.266 4.821 4.550 0.009 0.000 0.345 177 Y C 1.550 177.527 175.900 0.128 0.000 1.014 177 Y CA -0.533 57.541 58.100 -0.044 0.000 1.063 177 Y CB 2.078 40.380 38.460 -0.264 0.000 1.272 177 Y HN 0.616 nan 8.280 nan 0.000 0.477 178 S N -0.369 115.510 115.700 0.298 0.000 2.402 178 S HA -0.248 4.227 4.470 0.009 0.000 0.233 178 S C 1.213 175.985 174.600 0.286 0.000 1.030 178 S CA 1.846 60.179 58.200 0.220 0.000 1.003 178 S CB -0.377 62.929 63.200 0.176 0.000 0.813 178 S HN 0.871 nan 8.310 nan 0.000 0.477 179 D N 0.710 121.366 120.400 0.427 0.000 2.312 179 D HA -0.072 4.573 4.640 0.009 0.000 0.211 179 D C 1.405 178.013 176.300 0.514 0.000 0.964 179 D CA 0.207 54.472 54.000 0.442 0.000 0.877 179 D CB -0.634 40.424 40.800 0.429 0.000 0.924 179 D HN 0.403 nan 8.370 nan 0.000 0.515 180 F N 1.487 121.643 119.950 0.344 0.000 2.102 180 F HA -0.016 4.516 4.527 0.008 0.000 0.298 180 F C 1.966 177.877 175.800 0.186 0.000 1.105 180 F CA 1.205 59.231 58.000 0.045 0.000 1.239 180 F CB -0.199 38.723 39.000 -0.130 0.000 0.991 180 F HN -0.102 nan 8.300 nan 0.000 0.474 181 L N -0.266 121.099 121.223 0.235 0.000 2.265 181 L HA -0.186 4.160 4.340 0.009 0.000 0.215 181 L C 2.049 179.059 176.870 0.233 0.000 1.117 181 L CA 0.694 55.663 54.840 0.215 0.000 0.782 181 L CB -0.665 41.344 42.059 -0.084 0.000 0.914 181 L HN 0.207 nan 8.230 nan 0.000 0.441 182 L N -1.654 119.652 121.223 0.137 0.000 2.554 182 L HA -0.060 4.285 4.340 0.009 0.000 0.226 182 L C 0.706 177.558 176.870 -0.029 0.000 1.137 182 L CA -0.237 54.650 54.840 0.078 0.000 0.863 182 L CB -0.356 41.755 42.059 0.087 0.000 0.985 182 L HN 0.096 nan 8.230 nan 0.000 0.451 183 Y N 1.702 121.885 120.300 -0.195 0.000 2.847 183 Y HA -0.259 4.296 4.550 0.009 0.000 0.370 183 Y C 1.380 176.968 175.900 -0.520 0.000 1.335 183 Y CA 0.883 58.766 58.100 -0.363 0.000 1.693 183 Y CB 0.089 38.161 38.460 -0.645 0.000 1.209 183 Y HN 0.024 nan 8.280 nan 0.000 0.517 184 K N 1.976 121.895 120.400 -0.802 0.000 2.262 184 K HA 0.206 4.532 4.320 0.009 0.000 0.200 184 K C 0.023 176.139 176.600 -0.806 0.000 1.058 184 K CA 0.560 56.436 56.287 -0.686 0.000 0.974 184 K CB 0.507 32.782 32.500 -0.375 0.000 0.910 184 K HN 0.527 nan 8.250 nan 0.000 0.484 185 S N -2.267 112.803 115.700 -1.050 0.000 2.636 185 S HA 0.527 5.002 4.470 0.009 0.000 0.266 185 S C -0.973 173.387 174.600 -0.399 0.000 1.147 185 S CA -0.225 57.623 58.200 -0.586 0.000 0.815 185 S CB 1.459 64.497 63.200 -0.271 0.000 1.119 185 S HN 0.587 nan 8.310 nan 0.000 0.470 186 G N 0.217 108.958 108.800 -0.099 0.000 2.584 186 G HA2 -0.126 3.839 3.960 0.009 0.000 0.229 186 G HA3 -0.126 3.839 3.960 0.009 0.000 0.229 186 G C -1.050 173.944 174.900 0.157 0.000 1.320 186 G CA -0.301 44.797 45.100 -0.004 0.000 0.891 186 G HN 1.380 nan 8.290 nan 0.000 0.573 187 V N 0.643 120.650 119.914 0.155 0.000 2.427 187 V HA 0.540 4.665 4.120 0.009 0.000 0.286 187 V C -0.069 176.225 176.094 0.332 0.000 1.034 187 V CA -0.384 62.048 62.300 0.221 0.000 0.893 187 V CB 1.432 33.353 31.823 0.162 0.000 0.982 187 V HN 0.921 nan 8.190 nan 0.000 0.452 188 Y N 5.513 126.021 120.300 0.346 0.000 2.327 188 Y HA 0.542 5.097 4.550 0.009 0.000 0.336 188 Y C 0.189 176.305 175.900 0.360 0.000 1.035 188 Y CA -0.412 57.935 58.100 0.412 0.000 1.165 188 Y CB 0.934 39.667 38.460 0.455 0.000 1.181 188 Y HN 0.729 nan 8.280 nan 0.000 0.494 189 Q N 4.952 124.477 119.800 -0.459 0.000 2.274 189 Q HA 0.221 4.566 4.340 0.009 0.000 0.268 189 Q C -1.675 174.071 176.000 -0.423 0.000 1.015 189 Q CA -1.069 54.506 55.803 -0.381 0.000 0.775 189 Q CB 1.498 30.069 28.738 -0.278 0.000 1.256 189 Q HN 0.865 nan 8.270 nan 0.000 0.442 190 H N 2.757 121.717 119.070 -0.184 0.000 2.955 190 H HA 0.247 4.808 4.556 0.009 0.000 0.290 190 H C -0.539 174.776 175.328 -0.020 0.000 1.047 190 H CA 0.356 56.364 56.048 -0.067 0.000 1.484 190 H CB 0.739 30.489 29.762 -0.020 0.000 1.501 190 H HN 0.555 nan 8.280 nan 0.000 0.521 191 V N 3.574 123.143 119.914 -0.574 0.000 2.840 191 V HA 0.089 4.214 4.120 0.009 0.000 0.234 191 V C 1.020 176.772 176.094 -0.569 0.000 1.159 191 V CA 1.276 63.281 62.300 -0.492 0.000 1.194 191 V CB 0.173 31.884 31.823 -0.186 0.000 0.971 191 V HN 0.904 nan 8.190 nan 0.000 0.494 192 T N -1.782 112.622 114.554 -0.251 0.000 2.870 192 T HA 0.773 5.128 4.350 0.009 0.000 0.277 192 T C 0.185 175.082 174.700 0.329 0.000 1.000 192 T CA -0.166 61.937 62.100 0.006 0.000 0.982 192 T CB 1.674 70.582 68.868 0.067 0.000 1.249 192 T HN 1.386 nan 8.240 nan 0.000 0.589 193 G N 0.226 109.199 108.800 0.288 0.000 2.555 193 G HA2 0.218 4.184 3.960 0.009 0.000 0.686 193 G HA3 0.218 4.184 3.960 0.009 0.000 0.686 193 G C -0.936 174.180 174.900 0.361 0.000 1.275 193 G CA -0.365 44.934 45.100 0.331 0.000 0.871 193 G HN 1.161 nan 8.290 nan 0.000 0.603 194 E N 0.161 120.526 120.200 0.274 0.000 2.222 194 E HA 0.667 5.023 4.350 0.009 0.000 0.272 194 E C 0.242 176.926 176.600 0.140 0.000 0.982 194 E CA -1.194 55.346 56.400 0.234 0.000 0.842 194 E CB 1.353 31.127 29.700 0.123 0.000 1.144 194 E HN 0.469 nan 8.360 nan 0.000 0.397 195 M N 2.651 122.247 119.600 -0.007 0.000 2.239 195 M HA 0.070 4.555 4.480 0.009 0.000 0.348 195 M C 0.004 176.135 176.300 -0.281 0.000 1.239 195 M CA 0.718 55.749 55.300 -0.447 0.000 1.114 195 M CB 0.335 32.770 32.600 -0.274 0.000 1.641 195 M HN 0.795 nan 8.290 nan 0.000 0.453 196 M N 2.608 121.990 119.600 -0.364 0.000 2.504 196 M HA 0.287 4.772 4.480 0.009 0.000 0.370 196 M C 0.622 176.787 176.300 -0.225 0.000 1.110 196 M CA -0.142 55.024 55.300 -0.223 0.000 0.938 196 M CB 0.518 33.016 32.600 -0.171 0.000 1.460 196 M HN 0.856 nan 8.290 nan 0.000 0.535 197 G N 0.638 109.275 108.800 -0.271 0.000 2.746 197 G HA2 -0.069 3.896 3.960 0.009 0.000 0.685 197 G HA3 -0.069 3.896 3.960 0.009 0.000 0.685 197 G C -0.155 174.566 174.900 -0.299 0.000 1.350 197 G CA -0.701 44.263 45.100 -0.227 0.000 0.837 197 G HN 0.519 nan 8.290 nan 0.000 0.564 198 G N -0.572 108.086 108.800 -0.236 0.000 2.491 198 G HA2 0.522 4.488 3.960 0.009 0.000 0.238 198 G HA3 0.522 4.488 3.960 0.009 0.000 0.238 198 G C -0.257 174.505 174.900 -0.231 0.000 1.277 198 G CA 0.665 45.612 45.100 -0.255 0.000 0.851 198 G HN 1.397 nan 8.290 nan 0.000 0.573 199 H N 0.366 119.119 119.070 -0.529 0.000 2.924 199 H HA 0.574 5.136 4.556 0.009 0.000 0.333 199 H C -0.145 175.021 175.328 -0.269 0.000 0.979 199 H CA -0.139 55.618 56.048 -0.485 0.000 1.326 199 H CB 1.168 30.388 29.762 -0.904 0.000 1.600 199 H HN 0.692 nan 8.280 nan 0.000 0.520 200 A N 4.752 127.321 122.820 -0.417 0.000 2.301 200 A HA 0.583 4.908 4.320 0.009 0.000 0.298 200 A C -0.494 176.895 177.584 -0.325 0.000 1.185 200 A CA -0.329 51.562 52.037 -0.243 0.000 0.830 200 A CB -0.356 18.571 19.000 -0.121 0.000 1.112 200 A HN 0.609 nan 8.150 nan 0.000 0.508 201 I N -0.769 119.736 120.570 -0.110 0.000 3.445 201 I HA 0.721 4.897 4.170 0.009 0.000 0.303 201 I C -0.053 176.052 176.117 -0.020 0.000 1.129 201 I CA -1.655 59.613 61.300 -0.053 0.000 0.989 201 I CB 1.253 39.347 38.000 0.157 0.000 1.314 201 I HN 0.621 nan 8.210 nan 0.000 0.488 202 R N 1.406 121.902 120.500 -0.005 0.000 2.295 202 R HA 0.718 5.063 4.340 0.009 0.000 0.324 202 R C -1.499 174.805 176.300 0.007 0.000 0.968 202 R CA -0.470 55.638 56.100 0.014 0.000 0.837 202 R CB 0.695 31.012 30.300 0.028 0.000 1.133 202 R HN 0.749 nan 8.270 nan 0.000 0.450 203 I N 7.497 128.057 120.570 -0.017 0.000 2.304 203 I HA 0.131 4.306 4.170 0.009 0.000 0.291 203 I C 0.803 176.972 176.117 0.087 0.000 1.018 203 I CA -0.370 60.923 61.300 -0.012 0.000 1.260 203 I CB 1.423 39.323 38.000 -0.166 0.000 1.390 203 I HN 0.688 nan 8.210 nan 0.000 0.475 204 L N 3.744 125.055 121.223 0.146 0.000 3.016 204 L HA 0.794 5.139 4.340 0.009 0.000 0.267 204 L C 0.406 177.371 176.870 0.158 0.000 1.182 204 L CA -0.173 54.757 54.840 0.151 0.000 0.997 204 L CB 0.424 42.560 42.059 0.128 0.000 1.354 204 L HN 0.656 nan 8.230 nan 0.000 0.569 205 G N -0.464 108.501 108.800 0.274 0.000 2.356 205 G HA2 0.399 4.365 3.960 0.009 0.000 0.281 205 G HA3 0.399 4.365 3.960 0.009 0.000 0.281 205 G C -2.526 172.680 174.900 0.510 0.000 1.246 205 G CA -0.122 45.138 45.100 0.268 0.000 0.889 205 G HN 0.476 nan 8.290 nan 0.000 0.486 206 W N -1.434 119.886 121.300 0.033 0.000 3.059 206 W HA 0.826 5.491 4.660 0.009 0.000 0.329 206 W C -0.038 176.178 176.519 -0.505 0.000 1.246 206 W CA -0.528 56.633 57.345 -0.306 0.000 1.190 206 W CB 0.803 30.009 29.460 -0.422 0.000 1.423 206 W HN 1.973 nan 8.180 nan 0.000 0.571 207 G N -0.329 108.063 108.800 -0.680 0.000 2.321 207 G HA2 0.524 4.489 3.960 0.009 0.000 0.296 207 G HA3 0.524 4.489 3.960 0.009 0.000 0.296 207 G C -2.565 171.849 174.900 -0.809 0.000 1.287 207 G CA -0.409 44.261 45.100 -0.715 0.000 0.846 207 G HN 1.189 nan 8.290 nan 0.000 0.508 208 V N 0.696 120.427 119.914 -0.304 0.000 2.569 208 V HA 0.690 4.815 4.120 0.009 0.000 0.301 208 V C -0.566 175.639 176.094 0.185 0.000 1.044 208 V CA -0.540 61.734 62.300 -0.044 0.000 0.874 208 V CB 1.615 33.411 31.823 -0.044 0.000 1.002 208 V HN 0.846 nan 8.190 nan 0.000 0.424 209 E N 5.314 125.687 120.200 0.289 0.000 2.256 209 E HA 0.303 4.658 4.350 0.009 0.000 0.268 209 E C 0.246 176.913 176.600 0.112 0.000 0.877 209 E CA -0.424 56.103 56.400 0.212 0.000 0.757 209 E CB 1.257 31.061 29.700 0.173 0.000 1.183 209 E HN 0.895 nan 8.360 nan 0.000 0.418 210 N N 3.456 122.193 118.700 0.062 0.000 2.708 210 N HA -0.312 4.433 4.740 0.009 0.000 0.251 210 N C 0.606 176.133 175.510 0.028 0.000 1.017 210 N CA 1.300 54.370 53.050 0.033 0.000 0.742 210 N CB -1.779 36.719 38.487 0.017 0.000 0.943 210 N HN 0.916 nan 8.380 nan 0.000 0.539 211 G N -2.244 106.574 108.800 0.030 0.000 2.179 211 G HA2 -0.307 3.658 3.960 0.009 0.000 0.260 211 G HA3 -0.307 3.658 3.960 0.009 0.000 0.260 211 G C 0.168 175.074 174.900 0.010 0.000 0.977 211 G CA 0.820 45.927 45.100 0.012 0.000 0.641 211 G HN 0.811 nan 8.290 nan 0.000 0.533 212 T N 3.678 118.256 114.554 0.041 0.000 2.744 212 T HA 0.558 4.914 4.350 0.009 0.000 0.291 212 T C -2.366 172.376 174.700 0.070 0.000 0.957 212 T CA -0.975 61.154 62.100 0.048 0.000 1.002 212 T CB 2.537 71.448 68.868 0.071 0.000 0.919 212 T HN 0.210 nan 8.240 nan 0.000 0.468 213 P HA 0.258 nan 4.420 nan 0.000 0.282 213 P C -1.245 175.976 177.300 -0.132 0.000 1.262 213 P CA -0.426 62.582 63.100 -0.153 0.000 0.773 213 P CB 0.363 31.944 31.700 -0.197 0.000 0.879 214 Y N 0.903 121.125 120.300 -0.129 0.000 2.693 214 Y HA 0.781 5.336 4.550 0.008 0.000 0.331 214 Y C -1.275 174.525 175.900 -0.166 0.000 1.092 214 Y CA -1.732 56.318 58.100 -0.083 0.000 1.131 214 Y CB 0.837 39.316 38.460 0.031 0.000 1.318 214 Y HN 0.272 nan 8.280 nan 0.000 0.510 215 W N 1.601 123.095 121.300 0.324 0.000 2.689 215 W HA 0.608 5.273 4.660 0.008 0.000 0.340 215 W C -1.337 175.342 176.519 0.267 0.000 1.060 215 W CA -0.915 56.565 57.345 0.224 0.000 1.218 215 W CB 2.074 31.587 29.460 0.088 0.000 1.410 215 W HN 0.516 nan 8.180 nan 0.000 0.528 216 L N 4.214 125.724 121.223 0.477 0.000 2.265 216 L HA 0.702 5.048 4.340 0.009 0.000 0.289 216 L C -0.902 176.018 176.870 0.082 0.000 1.033 216 L CA -0.556 54.424 54.840 0.232 0.000 0.814 216 L CB 0.553 42.741 42.059 0.216 0.000 1.203 216 L HN 0.208 nan 8.230 nan 0.000 0.423 217 V N 4.320 124.139 119.914 -0.159 0.000 2.735 217 V HA 0.822 4.948 4.120 0.009 0.000 0.310 217 V C 0.075 176.152 176.094 -0.027 0.000 1.061 217 V CA -0.631 61.500 62.300 -0.282 0.000 0.913 217 V CB 1.581 32.854 31.823 -0.917 0.000 1.005 217 V HN 0.938 nan 8.190 nan 0.000 0.428 218 A N 2.949 125.837 122.820 0.114 0.000 2.274 218 A HA 0.670 4.995 4.320 0.009 0.000 0.309 218 A C -0.102 177.528 177.584 0.077 0.000 1.226 218 A CA -0.347 51.716 52.037 0.043 0.000 0.853 218 A CB 0.415 19.376 19.000 -0.065 0.000 1.146 218 A HN 0.763 nan 8.150 nan 0.000 0.518 219 N N 0.439 119.214 118.700 0.125 0.000 2.447 219 N HA 0.403 5.148 4.740 0.009 0.000 0.271 219 N C 0.324 175.747 175.510 -0.146 0.000 1.226 219 N CA 0.112 53.159 53.050 -0.006 0.000 0.980 219 N CB 1.243 39.579 38.487 -0.252 0.000 1.206 219 N HN 0.541 nan 8.380 nan 0.000 0.558 220 S N -0.132 115.444 115.700 -0.206 0.000 2.592 220 S HA 0.272 4.748 4.470 0.009 0.000 0.243 220 S C -0.448 174.141 174.600 -0.018 0.000 1.160 220 S CA -0.662 57.480 58.200 -0.096 0.000 1.145 220 S CB -0.457 62.699 63.200 -0.075 0.000 0.909 220 S HN 0.519 nan 8.310 nan 0.000 0.487 221 W N 2.470 123.526 121.300 -0.407 0.000 2.693 221 W HA 0.503 5.168 4.660 0.008 0.000 0.415 221 W C 0.743 177.103 176.519 -0.265 0.000 0.932 221 W CA -1.639 55.178 57.345 -0.880 0.000 2.200 221 W CB -1.330 27.533 29.460 -0.996 0.000 1.188 221 W HN 0.441 nan 8.180 nan 0.000 0.665 222 N N -0.081 118.678 118.700 0.099 0.000 6.841 222 N HA -0.240 4.505 4.740 0.009 0.000 0.420 222 N C 1.074 176.693 175.510 0.183 0.000 0.944 222 N CA 2.012 55.151 53.050 0.148 0.000 1.444 222 N CB -0.722 37.889 38.487 0.207 0.000 0.807 222 N HN 0.117 nan 8.380 nan 0.000 0.332 223 T N -2.348 112.299 114.554 0.155 0.000 3.129 223 T HA 0.072 4.427 4.350 0.009 0.000 0.251 223 T C 0.788 175.594 174.700 0.175 0.000 1.117 223 T CA 1.303 63.489 62.100 0.143 0.000 1.034 223 T CB -0.180 68.754 68.868 0.109 0.000 0.968 223 T HN 0.556 nan 8.240 nan 0.000 0.526 224 D N -1.032 119.497 120.400 0.215 0.000 2.440 224 D HA 0.119 4.765 4.640 0.009 0.000 0.216 224 D C -0.030 176.425 176.300 0.257 0.000 1.150 224 D CA -0.778 53.335 54.000 0.189 0.000 0.832 224 D CB -0.449 40.441 40.800 0.151 0.000 0.992 224 D HN 0.612 nan 8.370 nan 0.000 0.502 225 W N 1.575 122.971 121.300 0.161 0.000 2.578 225 W HA 0.513 5.178 4.660 0.008 0.000 0.353 225 W C 0.866 177.488 176.519 0.171 0.000 1.088 225 W CA 0.947 58.410 57.345 0.196 0.000 1.235 225 W CB 1.278 30.926 29.460 0.313 0.000 1.362 225 W HN 0.246 nan 8.180 nan 0.000 0.592 226 G N 2.870 110.933 108.800 -1.229 0.000 2.569 226 G HA2 -0.340 3.625 3.960 0.009 0.000 0.259 226 G HA3 -0.340 3.625 3.960 0.009 0.000 0.259 226 G C -0.484 174.225 174.900 -0.318 0.000 1.263 226 G CA 0.255 44.651 45.100 -1.174 0.000 0.928 226 G HN 0.768 nan 8.290 nan 0.000 0.572 227 D N 2.009 122.411 120.400 0.004 0.000 2.545 227 D HA 0.275 4.920 4.640 0.009 0.000 0.227 227 D C 1.187 177.606 176.300 0.198 0.000 1.150 227 D CA 0.564 54.629 54.000 0.108 0.000 1.046 227 D CB -1.743 39.191 40.800 0.224 0.000 1.098 227 D HN 0.594 nan 8.370 nan 0.000 0.502 228 N N 1.771 120.552 118.700 0.135 0.000 2.708 228 N HA -0.262 4.483 4.740 0.009 0.000 0.249 228 N C 0.912 176.562 175.510 0.232 0.000 1.097 228 N CA 0.477 53.643 53.050 0.193 0.000 0.710 228 N CB -0.829 37.789 38.487 0.218 0.000 1.032 228 N HN 0.576 nan 8.380 nan 0.000 0.551 229 G N -2.448 106.505 108.800 0.254 0.000 2.157 229 G HA2 -0.316 3.650 3.960 0.009 0.000 0.248 229 G HA3 -0.316 3.650 3.960 0.009 0.000 0.248 229 G C 0.030 175.086 174.900 0.260 0.000 0.979 229 G CA 0.387 45.677 45.100 0.316 0.000 0.650 229 G HN 0.391 nan 8.290 nan 0.000 0.529 230 F N -0.286 119.847 119.950 0.305 0.000 2.572 230 F HA 0.892 5.424 4.527 0.008 0.000 0.342 230 F C 0.346 176.355 175.800 0.348 0.000 1.064 230 F CA -0.848 57.322 58.000 0.283 0.000 1.008 230 F CB 1.419 40.489 39.000 0.115 0.000 1.303 230 F HN 0.247 nan 8.300 nan 0.000 0.492 231 F N -1.400 118.706 119.950 0.261 0.000 2.741 231 F HA 0.701 5.234 4.527 0.009 0.000 0.313 231 F C -2.045 173.748 175.800 -0.013 0.000 1.153 231 F CA -1.793 56.162 58.000 -0.074 0.000 0.931 231 F CB 1.383 39.990 39.000 -0.654 0.000 1.335 231 F HN 0.248 nan 8.300 nan 0.000 0.460 232 K N 2.150 122.510 120.400 -0.067 0.000 2.345 232 K HA 0.740 5.065 4.320 0.009 0.000 0.255 232 K C -1.619 175.118 176.600 0.229 0.000 0.934 232 K CA -0.715 55.569 56.287 -0.006 0.000 0.801 232 K CB 2.812 35.196 32.500 -0.194 0.000 1.137 232 K HN 0.808 nan 8.250 nan 0.000 0.424 233 I N 2.997 123.740 120.570 0.288 0.000 2.608 233 I HA 0.259 4.434 4.170 0.009 0.000 0.295 233 I C -0.895 175.466 176.117 0.407 0.000 1.049 233 I CA -1.440 60.126 61.300 0.443 0.000 1.063 233 I CB 1.338 39.594 38.000 0.427 0.000 1.248 233 I HN 0.504 nan 8.210 nan 0.000 0.424 234 L N 6.753 128.172 121.223 0.328 0.000 2.653 234 L HA 0.026 4.372 4.340 0.009 0.000 0.288 234 L C 0.056 177.047 176.870 0.201 0.000 1.243 234 L CA 1.131 56.067 54.840 0.159 0.000 0.906 234 L CB -0.089 41.919 42.059 -0.085 0.000 1.154 234 L HN 0.712 nan 8.230 nan 0.000 0.498 235 R N 3.382 123.872 120.500 -0.016 0.000 2.598 235 R HA 0.600 4.945 4.340 0.009 0.000 0.279 235 R C 0.916 177.159 176.300 -0.096 0.000 0.984 235 R CA 0.163 56.134 56.100 -0.215 0.000 0.999 235 R CB 1.083 30.870 30.300 -0.854 0.000 1.114 235 R HN 0.899 nan 8.270 nan 0.000 0.493 236 G N 1.544 110.345 108.800 0.003 0.000 2.205 236 G HA2 -0.321 3.644 3.960 0.009 0.000 0.261 236 G HA3 -0.321 3.644 3.960 0.009 0.000 0.261 236 G C 0.540 175.473 174.900 0.056 0.000 0.980 236 G CA 0.637 45.739 45.100 0.003 0.000 0.632 236 G HN 0.614 nan 8.290 nan 0.000 0.533 237 Q N -0.260 119.600 119.800 0.100 0.000 2.198 237 Q HA 0.353 4.698 4.340 0.009 0.000 0.209 237 Q C 0.856 176.962 176.000 0.178 0.000 0.848 237 Q CA 0.346 56.218 55.803 0.116 0.000 0.974 237 Q CB 0.427 29.221 28.738 0.092 0.000 1.115 237 Q HN 0.377 nan 8.270 nan 0.000 0.494 238 D N 0.432 120.960 120.400 0.213 0.000 2.811 238 D HA -0.269 4.377 4.640 0.009 0.000 0.231 238 D C -0.749 175.709 176.300 0.263 0.000 1.157 238 D CA 0.540 54.668 54.000 0.213 0.000 0.716 238 D CB -1.163 39.724 40.800 0.145 0.000 1.077 238 D HN 0.524 nan 8.370 nan 0.000 0.428 239 H N -0.238 118.947 119.070 0.193 0.000 3.107 239 H HA 0.117 4.678 4.556 0.009 0.000 0.301 239 H C 1.134 176.619 175.328 0.262 0.000 0.981 239 H CA 1.045 57.219 56.048 0.210 0.000 1.443 239 H CB 0.183 30.075 29.762 0.217 0.000 1.479 239 H HN 0.460 nan 8.280 nan 0.000 0.564 240 C N 3.499 122.762 119.300 -0.061 0.000 4.297 240 C HA -0.216 4.249 4.460 0.009 0.000 0.290 240 C C 1.672 176.767 174.990 0.176 0.000 1.444 240 C CA 1.048 60.105 59.018 0.065 0.000 1.982 240 C CB -2.247 25.592 27.740 0.165 0.000 1.276 240 C HN 1.265 nan 8.230 nan 0.000 0.797 241 G N -0.813 108.078 108.800 0.153 0.000 2.162 241 G HA2 -0.333 3.632 3.960 0.009 0.000 0.260 241 G HA3 -0.333 3.632 3.960 0.009 0.000 0.260 241 G C 0.510 175.485 174.900 0.124 0.000 0.976 241 G CA 0.482 45.658 45.100 0.125 0.000 0.655 241 G HN 1.044 nan 8.290 nan 0.000 0.533 242 I N 0.605 121.273 120.570 0.162 0.000 2.657 242 I HA 0.036 4.211 4.170 0.009 0.000 0.261 242 I C 1.898 177.984 176.117 -0.051 0.000 1.212 242 I CA 2.308 63.656 61.300 0.080 0.000 1.453 242 I CB -0.015 38.038 38.000 0.089 0.000 1.092 242 I HN 0.442 nan 8.210 nan 0.000 0.452 243 E N -1.388 118.826 120.200 0.023 0.000 2.489 243 E HA 0.055 4.410 4.350 0.009 0.000 0.204 243 E C 1.929 178.521 176.600 -0.013 0.000 1.006 243 E CA 0.615 57.004 56.400 -0.018 0.000 0.936 243 E CB 0.209 29.972 29.700 0.105 0.000 1.002 243 E HN 0.556 nan 8.360 nan 0.000 0.488 244 S N -0.124 115.581 115.700 0.008 0.000 2.503 244 S HA 0.095 4.570 4.470 0.009 0.000 0.217 244 S C 1.096 175.689 174.600 -0.013 0.000 0.999 244 S CA 0.003 58.207 58.200 0.006 0.000 0.914 244 S CB 0.166 63.382 63.200 0.025 0.000 0.782 244 S HN 0.058 nan 8.310 nan 0.000 0.520 245 E N 1.435 121.621 120.200 -0.023 0.000 2.939 245 E HA 0.325 4.680 4.350 0.009 0.000 0.215 245 E C -1.338 175.229 176.600 -0.055 0.000 1.025 245 E CA -0.231 56.153 56.400 -0.027 0.000 1.259 245 E CB 1.257 30.952 29.700 -0.008 0.000 1.228 245 E HN 0.234 nan 8.360 nan 0.000 0.443 246 V N 1.327 121.190 119.914 -0.084 0.000 2.407 246 V HA 0.352 4.477 4.120 0.009 0.000 0.278 246 V C -0.088 175.910 176.094 -0.160 0.000 1.037 246 V CA -0.720 61.501 62.300 -0.131 0.000 0.900 246 V CB 1.553 33.279 31.823 -0.162 0.000 0.983 246 V HN 0.045 nan 8.190 nan 0.000 0.459 247 V N 4.177 123.929 119.914 -0.269 0.000 2.876 247 V HA 1.036 5.162 4.120 0.009 0.000 0.312 247 V C -0.249 175.298 176.094 -0.911 0.000 1.085 247 V CA 0.244 62.266 62.300 -0.464 0.000 0.945 247 V CB 1.950 33.537 31.823 -0.394 0.000 1.017 247 V HN 1.272 nan 8.190 nan 0.000 0.428 248 A N 3.495 125.663 122.820 -1.086 0.000 2.529 248 A HA 1.070 5.395 4.320 0.009 0.000 0.296 248 A C -0.206 176.585 177.584 -1.322 0.000 1.205 248 A CA -0.204 50.954 52.037 -1.465 0.000 0.671 248 A CB 1.368 19.985 19.000 -0.638 0.000 1.301 248 A HN 2.193 nan 8.150 nan 0.000 0.450 249 G N -1.232 107.188 108.800 -0.634 0.000 2.559 249 G HA2 0.571 4.536 3.960 0.009 0.000 0.291 249 G HA3 0.571 4.536 3.960 0.009 0.000 0.291 249 G C -1.855 173.273 174.900 0.379 0.000 1.424 249 G CA -0.509 44.482 45.100 -0.180 0.000 0.786 249 G HN 0.733 nan 8.290 nan 0.000 0.485 250 I N 1.530 122.375 120.570 0.459 0.000 2.441 250 I HA 0.360 4.535 4.170 0.009 0.000 0.295 250 I C -2.110 174.280 176.117 0.454 0.000 0.994 250 I CA -2.191 59.391 61.300 0.471 0.000 1.144 250 I CB 2.822 41.068 38.000 0.411 0.000 1.314 250 I HN 0.150 nan 8.210 nan 0.000 0.445 251 P HA 0.044 nan 4.420 nan 0.000 0.268 251 P C -0.920 176.495 177.300 0.191 0.000 1.208 251 P CA -0.274 63.045 63.100 0.366 0.000 0.777 251 P CB 0.450 32.359 31.700 0.348 0.000 0.875 252 R N 1.015 121.586 120.500 0.118 0.000 2.265 252 R HA 0.466 4.811 4.340 0.009 0.000 0.319 252 R C -0.085 176.265 176.300 0.083 0.000 1.006 252 R CA -0.270 55.892 56.100 0.104 0.000 0.880 252 R CB 0.509 30.844 30.300 0.059 0.000 1.077 252 R HN 0.420 nan 8.270 nan 0.000 0.454 253 T N 1.439 116.011 114.554 0.029 0.000 2.950 253 T HA 0.333 4.688 4.350 0.009 0.000 0.288 253 T C -1.022 173.683 174.700 0.009 0.000 1.035 253 T CA -0.557 61.559 62.100 0.026 0.000 1.028 253 T CB 1.498 70.366 68.868 0.000 0.000 1.109 253 T HN 0.712 nan 8.240 nan 0.000 0.514 254 D N 0.000 120.411 120.400 0.018 0.000 6.856 254 D HA 0.000 4.645 4.640 0.009 0.000 0.175 254 D CA 0.000 54.004 54.000 0.006 0.000 0.868 254 D CB 0.000 40.808 40.800 0.014 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683