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 1qd6_1_D DATA FIRST_RESID 31 DATA SEQUENCE TLYPYDTNYL IYTQTSDLNK EAIASYDWAE NARKDEVKFQ LSLAFPLWRG DATA SEQUENCE ILGPNSVLGA SYTQKSWWQL SNSEESSPFR ETNYEPQLFL GFATDYRFAG DATA SEQUENCE WTLRDVEMGY NHDSNGRSDP TSRSWNRLYT RLMAENGNWL VEVKPWYVVG DATA SEQUENCE NTDDNPDITK YMGYYQLKIG YHLGDAVLSA KGQYNWNTGY GGAELGLSYP DATA SEQUENCE ITKHVRLYTQ VYSGYGESLI DYNFNQTRVG VGVMLNDLF 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 31 T HA 0.000 nan 4.350 nan 0.000 0.228 31 T C 0.000 174.691 174.700 -0.015 0.000 1.109 31 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 31 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 32 L N 2.004 123.149 121.223 -0.131 0.000 2.356 32 L HA 0.701 5.076 4.340 0.057 0.000 0.277 32 L C -1.502 175.255 176.870 -0.188 0.000 0.996 32 L CA -1.097 53.717 54.840 -0.043 0.000 0.822 32 L CB 1.653 43.733 42.059 0.035 0.000 1.256 32 L HN 0.308 nan 8.230 nan 0.000 0.413 33 Y N 3.278 123.618 120.300 0.066 0.000 2.360 33 Y HA 0.490 5.074 4.550 0.056 0.000 0.337 33 Y C -2.092 173.822 175.900 0.023 0.000 1.039 33 Y CA -2.680 55.449 58.100 0.048 0.000 1.109 33 Y CB 1.183 39.681 38.460 0.063 0.000 1.201 33 Y HN 0.358 nan 8.280 nan 0.000 0.458 34 P HA 0.123 nan 4.420 nan 0.000 0.284 34 P C -0.706 176.693 177.300 0.165 0.000 1.258 34 P CA -0.147 63.027 63.100 0.124 0.000 0.824 34 P CB 2.104 33.852 31.700 0.080 0.000 1.038 35 Y N 1.448 121.750 120.300 0.003 0.000 2.503 35 Y HA 0.190 4.776 4.550 0.060 0.000 0.236 35 Y C 1.201 177.106 175.900 0.008 0.000 1.047 35 Y CA 0.898 58.998 58.100 0.001 0.000 1.267 35 Y CB -0.462 37.985 38.460 -0.023 0.000 1.093 35 Y HN 0.254 nan 8.280 nan 0.000 0.490 36 D N -0.115 120.310 120.400 0.041 0.000 2.403 36 D HA 0.121 4.795 4.640 0.057 0.000 0.278 36 D C -0.469 175.845 176.300 0.024 0.000 1.230 36 D CA 0.656 54.638 54.000 -0.029 0.000 1.062 36 D CB 0.593 41.442 40.800 0.081 0.000 1.119 36 D HN 0.341 nan 8.370 nan 0.000 0.557 37 T N -0.529 114.056 114.554 0.053 0.000 2.904 37 T HA 0.370 4.754 4.350 0.057 0.000 0.290 37 T C 0.090 174.832 174.700 0.069 0.000 1.018 37 T CA -0.787 61.358 62.100 0.075 0.000 1.075 37 T CB 0.509 69.442 68.868 0.108 0.000 0.986 37 T HN 0.216 nan 8.240 nan 0.000 0.523 38 N N 2.207 120.943 118.700 0.060 0.000 2.443 38 N HA 0.426 5.200 4.740 0.057 0.000 0.269 38 N C -1.368 174.199 175.510 0.096 0.000 0.985 38 N CA -0.470 52.589 53.050 0.016 0.000 0.921 38 N CB 1.812 40.311 38.487 0.021 0.000 1.195 38 N HN 0.863 nan 8.380 nan 0.000 0.492 39 Y N 0.023 120.343 120.300 0.034 0.000 2.625 39 Y HA 0.724 5.315 4.550 0.068 0.000 0.338 39 Y C -1.798 174.196 175.900 0.156 0.000 1.123 39 Y CA -1.394 56.749 58.100 0.071 0.000 1.046 39 Y CB 1.203 39.693 38.460 0.049 0.000 1.299 39 Y HN 0.236 nan 8.280 nan 0.000 0.464 40 L N 4.458 125.924 121.223 0.404 0.000 2.441 40 L HA 0.752 5.126 4.340 0.057 0.000 0.270 40 L C -1.322 175.769 176.870 0.367 0.000 0.973 40 L CA -0.953 54.087 54.840 0.333 0.000 0.842 40 L CB 1.410 43.569 42.059 0.167 0.000 1.239 40 L HN 0.807 nan 8.230 nan 0.000 0.406 41 I N 0.972 121.765 120.570 0.371 0.000 2.934 41 I HA 0.553 4.757 4.170 0.057 0.000 0.306 41 I C -1.732 174.516 176.117 0.218 0.000 1.110 41 I CA -1.021 60.438 61.300 0.265 0.000 1.019 41 I CB 2.236 40.350 38.000 0.190 0.000 1.227 41 I HN 0.637 nan 8.210 nan 0.000 0.434 42 Y N 2.729 123.066 120.300 0.061 0.000 2.341 42 Y HA 0.642 5.227 4.550 0.057 0.000 0.337 42 Y C 0.039 175.950 175.900 0.020 0.000 1.014 42 Y CA -0.053 58.062 58.100 0.024 0.000 1.111 42 Y CB 1.538 39.995 38.460 -0.004 0.000 1.194 42 Y HN 0.827 nan 8.280 nan 0.000 0.462 43 T N 3.183 117.506 114.554 -0.385 0.000 2.906 43 T HA 0.492 4.877 4.350 0.057 0.000 0.295 43 T C -1.288 173.286 174.700 -0.210 0.000 1.075 43 T CA -0.987 61.008 62.100 -0.175 0.000 1.005 43 T CB 2.077 70.908 68.868 -0.062 0.000 1.136 43 T HN 0.672 nan 8.240 nan 0.000 0.498 44 Q N 0.579 120.340 119.800 -0.066 0.000 2.347 44 Q HA 0.501 4.875 4.340 0.057 0.000 0.271 44 Q C -1.174 174.829 176.000 0.005 0.000 1.064 44 Q CA -0.649 55.131 55.803 -0.038 0.000 0.800 44 Q CB 2.526 31.262 28.738 -0.004 0.000 1.304 44 Q HN 0.901 nan 8.270 nan 0.000 0.438 45 T N 0.123 114.685 114.554 0.013 0.000 2.943 45 T HA 0.233 4.617 4.350 0.057 0.000 0.284 45 T C 1.286 176.007 174.700 0.034 0.000 1.015 45 T CA 0.232 62.353 62.100 0.037 0.000 1.042 45 T CB 1.043 69.936 68.868 0.041 0.000 1.055 45 T HN 0.742 nan 8.240 nan 0.000 0.500 46 S N 2.216 117.938 115.700 0.038 0.000 2.382 46 S HA 0.005 4.509 4.470 0.057 0.000 0.228 46 S C -0.016 174.607 174.600 0.039 0.000 1.027 46 S CA 0.977 59.192 58.200 0.024 0.000 0.991 46 S CB -0.553 62.648 63.200 0.002 0.000 0.823 46 S HN 0.897 nan 8.310 nan 0.000 0.469 47 D N -0.400 120.048 120.400 0.081 0.000 2.886 47 D HA 0.451 5.125 4.640 0.057 0.000 0.216 47 D C -1.450 174.944 176.300 0.157 0.000 1.256 47 D CA -0.711 53.364 54.000 0.125 0.000 0.844 47 D CB 0.689 41.586 40.800 0.162 0.000 1.669 47 D HN 0.047 nan 8.370 nan 0.000 0.513 48 L N 1.753 122.999 121.223 0.038 0.000 2.292 48 L HA 0.440 4.815 4.340 0.057 0.000 0.284 48 L C -0.136 176.556 176.870 -0.298 0.000 1.065 48 L CA -0.396 54.380 54.840 -0.107 0.000 0.806 48 L CB 1.150 43.171 42.059 -0.064 0.000 1.175 48 L HN 0.632 nan 8.230 nan 0.000 0.431 49 N N 3.955 122.217 118.700 -0.731 0.000 2.971 49 N HA 0.018 4.792 4.740 0.057 0.000 0.294 49 N C 0.904 176.081 175.510 -0.555 0.000 1.210 49 N CA 0.250 52.658 53.050 -1.071 0.000 1.157 49 N CB 0.114 37.617 38.487 -1.640 0.000 1.450 49 N HN 0.529 nan 8.380 nan 0.000 0.527 50 K N 0.550 120.737 120.400 -0.356 0.000 2.211 50 K HA -0.144 4.210 4.320 0.057 0.000 0.203 50 K C 1.323 177.742 176.600 -0.303 0.000 1.050 50 K CA 0.778 56.888 56.287 -0.296 0.000 0.945 50 K CB 0.263 32.647 32.500 -0.193 0.000 0.732 50 K HN 0.534 nan 8.250 nan 0.000 0.451 51 E N 1.044 121.083 120.200 -0.269 0.000 2.031 51 E HA -0.199 4.185 4.350 0.057 0.000 0.193 51 E C 1.991 178.434 176.600 -0.261 0.000 0.994 51 E CA 1.139 57.408 56.400 -0.217 0.000 0.800 51 E CB -0.039 29.571 29.700 -0.150 0.000 0.752 51 E HN 0.324 nan 8.360 nan 0.000 0.447 52 A N 1.206 123.837 122.820 -0.314 0.000 1.972 52 A HA -0.138 4.216 4.320 0.057 0.000 0.219 52 A C 2.036 179.382 177.584 -0.396 0.000 1.169 52 A CA 1.454 53.303 52.037 -0.312 0.000 0.635 52 A CB -0.693 18.114 19.000 -0.322 0.000 0.810 52 A HN 0.509 nan 8.150 nan 0.000 0.446 53 I N -4.254 116.015 120.570 -0.502 0.000 3.884 53 I HA 0.505 4.710 4.170 0.057 0.000 0.330 53 I C 1.591 177.279 176.117 -0.714 0.000 1.451 53 I CA 0.395 61.217 61.300 -0.797 0.000 1.165 53 I CB -0.019 37.471 38.000 -0.849 0.000 1.097 53 I HN 0.080 nan 8.210 nan 0.000 0.404 54 A N 1.141 123.692 122.820 -0.448 0.000 2.084 54 A HA -0.156 4.199 4.320 0.057 0.000 0.221 54 A C 2.429 179.851 177.584 -0.271 0.000 1.161 54 A CA 2.104 53.951 52.037 -0.315 0.000 0.653 54 A CB -0.629 18.244 19.000 -0.213 0.000 0.802 54 A HN 0.552 nan 8.150 nan 0.000 0.457 55 S N -0.999 114.518 115.700 -0.305 0.000 2.382 55 S HA -0.055 4.450 4.470 0.057 0.000 0.228 55 S C 0.288 174.878 174.600 -0.016 0.000 1.027 55 S CA 0.454 58.565 58.200 -0.148 0.000 0.991 55 S CB -0.400 62.734 63.200 -0.110 0.000 0.823 55 S HN 0.579 nan 8.310 nan 0.000 0.469 56 Y N 2.990 123.150 120.300 -0.234 0.000 2.544 56 Y HA 0.078 4.661 4.550 0.056 0.000 0.330 56 Y C 1.311 177.037 175.900 -0.290 0.000 1.136 56 Y CA -1.482 56.437 58.100 -0.301 0.000 1.417 56 Y CB -0.476 37.558 38.460 -0.711 0.000 1.229 56 Y HN 0.351 nan 8.280 nan 0.000 0.532 57 D N 1.649 122.095 120.400 0.076 0.000 2.218 57 D HA -0.214 4.460 4.640 0.057 0.000 0.204 57 D C 1.704 178.070 176.300 0.110 0.000 0.976 57 D CA 1.240 55.285 54.000 0.075 0.000 0.853 57 D CB -0.495 40.376 40.800 0.118 0.000 0.939 57 D HN 0.751 nan 8.370 nan 0.000 0.481 58 W N 0.720 122.084 121.300 0.107 0.000 2.678 58 W HA 0.320 5.013 4.660 0.055 0.000 0.256 58 W C 1.649 178.217 176.519 0.082 0.000 1.280 58 W CA 0.229 57.626 57.345 0.087 0.000 1.345 58 W CB -0.470 29.044 29.460 0.089 0.000 1.118 58 W HN 0.066 nan 8.180 nan 0.000 0.629 59 A N 2.892 125.458 122.820 -0.424 0.000 1.940 59 A HA -0.315 4.039 4.320 0.057 0.000 0.219 59 A C 2.069 179.550 177.584 -0.172 0.000 1.176 59 A CA 2.250 53.953 52.037 -0.557 0.000 0.631 59 A CB -1.013 17.604 19.000 -0.638 0.000 0.814 59 A HN 0.582 nan 8.150 nan 0.000 0.446 60 E N -0.116 120.036 120.200 -0.080 0.000 2.265 60 E HA -0.200 4.184 4.350 0.057 0.000 0.196 60 E C 0.622 177.242 176.600 0.034 0.000 0.996 60 E CA 1.459 57.843 56.400 -0.027 0.000 0.832 60 E CB -0.520 29.171 29.700 -0.014 0.000 0.756 60 E HN 0.777 nan 8.360 nan 0.000 0.491 61 N N 0.676 119.440 118.700 0.108 0.000 2.273 61 N HA 0.239 5.013 4.740 0.057 0.000 0.231 61 N C -0.572 175.060 175.510 0.204 0.000 1.134 61 N CA -0.091 53.044 53.050 0.141 0.000 0.856 61 N CB 1.089 39.668 38.487 0.154 0.000 1.068 61 N HN 0.184 nan 8.380 nan 0.000 0.510 62 A N 1.211 124.163 122.820 0.220 0.000 2.462 62 A HA 0.285 4.639 4.320 0.057 0.000 0.243 62 A C 0.432 178.108 177.584 0.153 0.000 1.076 62 A CA 0.025 52.242 52.037 0.301 0.000 0.773 62 A CB 0.400 19.541 19.000 0.235 0.000 1.010 62 A HN 0.295 nan 8.150 nan 0.000 0.493 63 R N 1.068 121.649 120.500 0.134 0.000 2.674 63 R HA 0.363 4.737 4.340 0.057 0.000 0.266 63 R C 0.283 176.607 176.300 0.039 0.000 1.016 63 R CA -0.803 55.335 56.100 0.063 0.000 1.062 63 R CB 1.231 31.554 30.300 0.038 0.000 1.142 63 R HN 0.751 nan 8.270 nan 0.000 0.517 64 K N 0.701 121.112 120.400 0.019 0.000 2.365 64 K HA -0.031 4.324 4.320 0.057 0.000 0.197 64 K C -0.007 176.578 176.600 -0.026 0.000 1.042 64 K CA 0.617 56.907 56.287 0.006 0.000 0.987 64 K CB 0.128 32.636 32.500 0.013 0.000 0.779 64 K HN 0.602 nan 8.250 nan 0.000 0.484 65 D N 1.536 121.906 120.400 -0.050 0.000 2.198 65 D HA 0.190 4.864 4.640 0.057 0.000 0.245 65 D C -0.565 175.579 176.300 -0.260 0.000 1.079 65 D CA -0.156 53.750 54.000 -0.156 0.000 0.854 65 D CB 1.569 42.323 40.800 -0.077 0.000 1.148 65 D HN -0.049 nan 8.370 nan 0.000 0.456 66 E N 0.700 120.648 120.200 -0.420 0.000 2.390 66 E HA 0.304 4.688 4.350 0.057 0.000 0.277 66 E C -1.004 175.315 176.600 -0.469 0.000 0.939 66 E CA -1.120 55.076 56.400 -0.340 0.000 0.769 66 E CB 2.651 32.314 29.700 -0.062 0.000 1.251 66 E HN 0.215 nan 8.360 nan 0.000 0.450 67 V N 2.332 122.065 119.914 -0.302 0.000 2.488 67 V HA 0.196 4.351 4.120 0.057 0.000 0.277 67 V C 0.036 176.127 176.094 -0.006 0.000 1.046 67 V CA 0.002 62.260 62.300 -0.071 0.000 0.986 67 V CB 0.893 32.799 31.823 0.139 0.000 0.989 67 V HN 0.499 nan 8.190 nan 0.000 0.475 68 K N 5.664 126.056 120.400 -0.014 0.000 2.292 68 K HA 0.693 5.047 4.320 0.057 0.000 0.257 68 K C -1.288 175.319 176.600 0.012 0.000 0.940 68 K CA -0.551 55.599 56.287 -0.228 0.000 0.811 68 K CB 1.458 33.810 32.500 -0.245 0.000 1.120 68 K HN 0.591 nan 8.250 nan 0.000 0.428 69 F N 0.490 120.234 119.950 -0.343 0.000 2.619 69 F HA 0.428 4.989 4.527 0.056 0.000 0.308 69 F C -1.420 174.035 175.800 -0.574 0.000 1.097 69 F CA -0.916 56.869 58.000 -0.358 0.000 0.953 69 F CB 1.654 40.563 39.000 -0.152 0.000 1.287 69 F HN 0.467 nan 8.300 nan 0.000 0.446 70 Q N 3.127 122.553 119.800 -0.624 0.000 2.356 70 Q HA 0.741 5.115 4.340 0.057 0.000 0.270 70 Q C -2.142 173.714 176.000 -0.240 0.000 1.058 70 Q CA -0.899 54.559 55.803 -0.574 0.000 0.802 70 Q CB 2.378 30.615 28.738 -0.836 0.000 1.303 70 Q HN 0.914 nan 8.270 nan 0.000 0.444 71 L N 1.756 122.912 121.223 -0.112 0.000 2.346 71 L HA 0.727 5.101 4.340 0.057 0.000 0.276 71 L C -0.551 176.293 176.870 -0.043 0.000 1.006 71 L CA -0.682 54.158 54.840 -0.000 0.000 0.817 71 L CB 2.218 44.350 42.059 0.120 0.000 1.272 71 L HN 0.502 nan 8.230 nan 0.000 0.421 72 S N 3.355 119.064 115.700 0.015 0.000 2.649 72 S HA 0.763 5.268 4.470 0.057 0.000 0.274 72 S C -1.289 173.358 174.600 0.079 0.000 1.176 72 S CA -0.430 57.792 58.200 0.037 0.000 0.988 72 S CB 0.712 63.947 63.200 0.059 0.000 1.071 72 S HN 0.531 nan 8.310 nan 0.000 0.478 73 L N 3.286 124.532 121.223 0.038 0.000 2.388 73 L HA 0.889 5.263 4.340 0.057 0.000 0.264 73 L C -0.082 176.529 176.870 -0.432 0.000 0.998 73 L CA -0.977 53.799 54.840 -0.107 0.000 0.817 73 L CB 2.121 44.151 42.059 -0.048 0.000 1.338 73 L HN 0.731 nan 8.230 nan 0.000 0.414 74 A N 2.038 124.667 122.820 -0.319 0.000 2.324 74 A HA 0.858 5.213 4.320 0.057 0.000 0.330 74 A C -1.210 176.068 177.584 -0.510 0.000 1.165 74 A CA -0.286 51.563 52.037 -0.312 0.000 0.813 74 A CB 0.514 19.603 19.000 0.148 0.000 1.197 74 A HN 0.532 nan 8.150 nan 0.000 0.484 75 F N 2.048 122.057 119.950 0.097 0.000 2.513 75 F HA 0.378 4.940 4.527 0.059 0.000 0.358 75 F C -2.525 173.236 175.800 -0.065 0.000 1.118 75 F CA -2.123 55.895 58.000 0.030 0.000 1.037 75 F CB 1.867 40.881 39.000 0.024 0.000 1.276 75 F HN 0.277 nan 8.300 nan 0.000 0.446 76 P HA 0.177 nan 4.420 nan 0.000 0.270 76 P C 0.308 177.624 177.300 0.027 0.000 1.242 76 P CA 0.163 63.231 63.100 -0.053 0.000 0.768 76 P CB 0.907 32.495 31.700 -0.187 0.000 0.820 77 L N 1.434 122.677 121.223 0.033 0.000 2.269 77 L HA 0.279 4.653 4.340 0.057 0.000 0.200 77 L C 0.507 177.470 176.870 0.156 0.000 1.069 77 L CA 0.637 55.521 54.840 0.074 0.000 0.804 77 L CB -0.023 42.073 42.059 0.061 0.000 0.987 77 L HN 0.417 nan 8.230 nan 0.000 0.468 78 W N 2.003 123.262 121.300 -0.068 0.000 2.604 78 W HA 0.370 5.065 4.660 0.057 0.000 0.302 78 W C -0.653 175.829 176.519 -0.061 0.000 1.013 78 W CA -1.454 55.858 57.345 -0.055 0.000 1.338 78 W CB 0.607 30.034 29.460 -0.054 0.000 1.233 78 W HN -0.105 nan 8.180 nan 0.000 0.390 79 R N 1.911 122.598 120.500 0.311 0.000 2.543 79 R HA 0.432 4.806 4.340 0.057 0.000 0.277 79 R C 1.231 177.667 176.300 0.226 0.000 1.074 79 R CA 0.939 57.141 56.100 0.170 0.000 1.076 79 R CB 0.624 30.988 30.300 0.107 0.000 0.993 79 R HN 0.748 nan 8.270 nan 0.000 0.459 80 G N 2.380 111.224 108.800 0.074 0.000 2.148 80 G HA2 -0.299 3.695 3.960 0.057 0.000 0.254 80 G HA3 -0.299 3.695 3.960 0.057 0.000 0.254 80 G C 0.639 175.533 174.900 -0.010 0.000 0.981 80 G CA 0.343 45.482 45.100 0.066 0.000 0.670 80 G HN 0.736 nan 8.290 nan 0.000 0.528 81 I N -0.476 119.927 120.570 -0.278 0.000 2.335 81 I HA -0.012 4.193 4.170 0.057 0.000 0.251 81 I C 1.428 177.345 176.117 -0.332 0.000 1.129 81 I CA 1.587 62.477 61.300 -0.684 0.000 1.402 81 I CB 0.032 37.282 38.000 -1.250 0.000 1.069 81 I HN 0.297 nan 8.210 nan 0.000 0.424 82 L N 0.884 121.997 121.223 -0.183 0.000 3.255 82 L HA 0.493 4.867 4.340 0.057 0.000 0.293 82 L C 0.084 177.007 176.870 0.089 0.000 1.302 82 L CA -0.075 54.757 54.840 -0.013 0.000 0.977 82 L CB 0.254 42.379 42.059 0.110 0.000 1.390 82 L HN 0.347 nan 8.230 nan 0.000 0.588 83 G N -0.009 108.821 108.800 0.051 0.000 2.406 83 G HA2 -0.091 3.903 3.960 0.057 0.000 0.680 83 G HA3 -0.091 3.903 3.960 0.057 0.000 0.680 83 G C -2.747 172.197 174.900 0.074 0.000 1.338 83 G CA -0.934 44.217 45.100 0.085 0.000 0.941 83 G HN -0.038 nan 8.290 nan 0.000 0.633 84 P HA -0.059 nan 4.420 nan 0.000 0.218 84 P C 1.296 178.641 177.300 0.075 0.000 1.146 84 P CA 1.749 64.894 63.100 0.075 0.000 0.813 84 P CB 0.078 31.823 31.700 0.074 0.000 0.778 85 N N -1.776 116.982 118.700 0.097 0.000 2.238 85 N HA 0.025 4.799 4.740 0.057 0.000 0.222 85 N C -0.252 175.298 175.510 0.067 0.000 1.133 85 N CA -0.129 52.985 53.050 0.107 0.000 0.854 85 N CB -0.221 38.358 38.487 0.153 0.000 1.041 85 N HN 0.040 nan 8.380 nan 0.000 0.510 86 S N -0.985 114.690 115.700 -0.041 0.000 2.704 86 S HA 0.767 5.272 4.470 0.057 0.000 0.305 86 S C -0.559 173.889 174.600 -0.254 0.000 1.107 86 S CA -0.797 57.195 58.200 -0.348 0.000 0.993 86 S CB 2.246 65.113 63.200 -0.556 0.000 1.110 86 S HN 0.083 nan 8.310 nan 0.000 0.534 87 V N 1.573 121.287 119.914 -0.333 0.000 2.852 87 V HA 0.425 4.579 4.120 0.057 0.000 0.300 87 V C -1.430 174.554 176.094 -0.183 0.000 1.205 87 V CA -0.848 61.352 62.300 -0.166 0.000 0.940 87 V CB 1.772 33.565 31.823 -0.049 0.000 1.047 87 V HN 1.049 nan 8.190 nan 0.000 0.429 88 L N 6.641 127.761 121.223 -0.172 0.000 2.281 88 L HA 0.852 5.227 4.340 0.057 0.000 0.285 88 L C 0.402 177.158 176.870 -0.191 0.000 1.074 88 L CA 0.668 55.401 54.840 -0.179 0.000 0.817 88 L CB 0.795 42.766 42.059 -0.147 0.000 1.168 88 L HN 0.908 nan 8.230 nan 0.000 0.434 89 G N 3.218 111.738 108.800 -0.467 0.000 2.725 89 G HA2 0.794 4.788 3.960 0.057 0.000 0.288 89 G HA3 0.794 4.788 3.960 0.057 0.000 0.288 89 G C -1.898 172.398 174.900 -1.006 0.000 1.399 89 G CA -0.235 44.461 45.100 -0.672 0.000 0.859 89 G HN 0.848 nan 8.290 nan 0.000 0.479 90 A N -0.451 122.039 122.820 -0.551 0.000 2.498 90 A HA 0.948 5.303 4.320 0.057 0.000 0.298 90 A C -0.126 177.453 177.584 -0.008 0.000 1.075 90 A CA 0.078 51.985 52.037 -0.217 0.000 0.714 90 A CB 1.780 20.858 19.000 0.130 0.000 1.299 90 A HN 2.116 nan 8.150 nan 0.000 0.407 91 S N -0.179 115.566 115.700 0.075 0.000 2.618 91 S HA 0.795 5.299 4.470 0.057 0.000 0.277 91 S C -1.413 173.261 174.600 0.124 0.000 1.138 91 S CA -0.580 57.541 58.200 -0.132 0.000 0.844 91 S CB 1.625 64.470 63.200 -0.593 0.000 1.127 91 S HN 1.741 nan 8.310 nan 0.000 0.474 92 Y N 0.499 120.766 120.300 -0.056 0.000 2.330 92 Y HA 0.570 5.156 4.550 0.061 0.000 0.324 92 Y C -1.316 174.616 175.900 0.055 0.000 1.093 92 Y CA -0.207 57.953 58.100 0.101 0.000 1.103 92 Y CB 1.876 40.522 38.460 0.309 0.000 1.183 92 Y HN 0.887 nan 8.280 nan 0.000 0.433 93 T N 6.633 120.874 114.554 -0.522 0.000 2.812 93 T HA 0.353 4.737 4.350 0.057 0.000 0.282 93 T C -1.247 173.044 174.700 -0.682 0.000 0.990 93 T CA -0.633 61.196 62.100 -0.451 0.000 0.960 93 T CB 1.400 70.166 68.868 -0.170 0.000 0.948 93 T HN 0.641 nan 8.240 nan 0.000 0.438 94 Q N 2.725 122.172 119.800 -0.588 0.000 2.330 94 Q HA 0.450 4.824 4.340 0.057 0.000 0.269 94 Q C -1.290 174.449 176.000 -0.435 0.000 1.022 94 Q CA -0.811 54.698 55.803 -0.491 0.000 0.796 94 Q CB 1.077 29.621 28.738 -0.324 0.000 1.271 94 Q HN 0.504 nan 8.270 nan 0.000 0.450 95 K N 1.951 122.073 120.400 -0.465 0.000 2.292 95 K HA 0.577 4.931 4.320 0.057 0.000 0.257 95 K C -1.174 174.947 176.600 -0.798 0.000 0.940 95 K CA -0.653 55.230 56.287 -0.674 0.000 0.811 95 K CB 2.177 34.368 32.500 -0.515 0.000 1.120 95 K HN 0.412 nan 8.250 nan 0.000 0.428 96 S N 1.528 116.505 115.700 -1.206 0.000 2.536 96 S HA 0.489 4.993 4.470 0.057 0.000 0.287 96 S C -1.367 172.684 174.600 -0.915 0.000 1.101 96 S CA -0.868 56.819 58.200 -0.855 0.000 0.950 96 S CB 1.053 63.692 63.200 -0.935 0.000 1.056 96 S HN 0.441 nan 8.310 nan 0.000 0.481 97 W N 2.586 123.728 121.300 -0.264 0.000 2.475 97 W HA 0.343 5.032 4.660 0.048 0.000 0.320 97 W C -1.412 174.963 176.519 -0.240 0.000 1.022 97 W CA -0.751 56.481 57.345 -0.188 0.000 1.240 97 W CB 1.518 30.916 29.460 -0.103 0.000 1.328 97 W HN 0.671 nan 8.180 nan 0.000 0.439 98 W N 5.277 126.350 121.300 -0.378 0.000 2.475 98 W HA 0.317 5.010 4.660 0.055 0.000 0.320 98 W C 0.017 176.385 176.519 -0.251 0.000 1.022 98 W CA -1.228 55.764 57.345 -0.588 0.000 1.240 98 W CB 1.138 30.094 29.460 -0.839 0.000 1.328 98 W HN 0.247 nan 8.180 nan 0.000 0.439 99 Q N 6.166 125.907 119.800 -0.099 0.000 3.159 99 Q HA -0.050 4.325 4.340 0.057 0.000 0.280 99 Q C 1.374 177.126 176.000 -0.413 0.000 1.403 99 Q CA -0.108 55.566 55.803 -0.216 0.000 0.957 99 Q CB 0.123 28.760 28.738 -0.169 0.000 1.729 99 Q HN 0.689 nan 8.270 nan 0.000 0.551 100 L N 1.604 122.349 121.223 -0.796 0.000 2.042 100 L HA -0.219 4.155 4.340 0.057 0.000 0.210 100 L C 2.112 178.761 176.870 -0.368 0.000 1.076 100 L CA 2.520 56.790 54.840 -0.949 0.000 0.749 100 L CB -0.653 40.690 42.059 -1.193 0.000 0.893 100 L HN 0.428 nan 8.230 nan 0.000 0.432 101 S N -1.381 114.198 115.700 -0.203 0.000 2.522 101 S HA -0.055 4.449 4.470 0.057 0.000 0.227 101 S C 1.349 175.909 174.600 -0.065 0.000 0.986 101 S CA 0.361 58.508 58.200 -0.087 0.000 0.929 101 S CB -0.863 62.333 63.200 -0.007 0.000 0.769 101 S HN 0.526 nan 8.310 nan 0.000 0.529 102 N N 2.820 121.469 118.700 -0.085 0.000 3.254 102 N HA 0.138 4.912 4.740 0.057 0.000 0.308 102 N C 1.207 176.693 175.510 -0.040 0.000 1.281 102 N CA 0.464 53.485 53.050 -0.048 0.000 1.212 102 N CB -0.004 38.449 38.487 -0.056 0.000 1.478 102 N HN 0.577 nan 8.380 nan 0.000 0.548 103 S N 0.182 115.869 115.700 -0.023 0.000 2.399 103 S HA -0.146 4.358 4.470 0.057 0.000 0.231 103 S C 1.505 176.108 174.600 0.005 0.000 1.022 103 S CA 0.864 59.060 58.200 -0.005 0.000 0.983 103 S CB -0.104 63.095 63.200 -0.001 0.000 0.803 103 S HN 0.303 nan 8.310 nan 0.000 0.480 104 E N 1.399 121.606 120.200 0.012 0.000 2.171 104 E HA -0.078 4.307 4.350 0.057 0.000 0.197 104 E C 1.374 177.995 176.600 0.036 0.000 0.997 104 E CA 1.301 57.718 56.400 0.028 0.000 0.810 104 E CB -0.099 29.625 29.700 0.039 0.000 0.738 104 E HN 0.601 nan 8.360 nan 0.000 0.467 105 E N -0.653 119.559 120.200 0.020 0.000 2.496 105 E HA 0.198 4.582 4.350 0.057 0.000 0.200 105 E C -0.349 176.214 176.600 -0.062 0.000 1.016 105 E CA -0.200 56.205 56.400 0.008 0.000 0.962 105 E CB 0.623 30.341 29.700 0.030 0.000 1.071 105 E HN -0.057 nan 8.360 nan 0.000 0.457 106 S N 0.629 116.313 115.700 -0.027 0.000 3.698 106 S HA -0.183 4.321 4.470 0.057 0.000 0.338 106 S C 0.026 174.622 174.600 -0.006 0.000 1.089 106 S CA 0.761 58.955 58.200 -0.011 0.000 0.991 106 S CB -1.724 61.471 63.200 -0.008 0.000 0.909 106 S HN 0.357 nan 8.310 nan 0.000 0.485 107 S N 0.192 115.876 115.700 -0.027 0.000 3.292 107 S HA -0.165 4.339 4.470 0.057 0.000 0.360 107 S C -1.190 173.489 174.600 0.131 0.000 0.930 107 S CA 1.014 59.228 58.200 0.025 0.000 1.317 107 S CB -0.976 62.313 63.200 0.148 0.000 0.920 107 S HN 0.697 nan 8.310 nan 0.000 0.540 108 P HA 0.406 nan 4.420 nan 0.000 0.278 108 P C -0.098 177.270 177.300 0.113 0.000 1.258 108 P CA -0.711 62.293 63.100 -0.161 0.000 0.811 108 P CB 0.500 31.729 31.700 -0.786 0.000 1.063 109 F N 1.115 121.070 119.950 0.008 0.000 2.467 109 F HA 0.228 4.790 4.527 0.058 0.000 0.362 109 F C 2.166 178.086 175.800 0.200 0.000 1.090 109 F CA 0.077 58.158 58.000 0.134 0.000 1.202 109 F CB 0.424 39.463 39.000 0.066 0.000 1.113 109 F HN 0.359 nan 8.300 nan 0.000 0.541 110 R N 1.414 122.149 120.500 0.392 0.000 2.100 110 R HA 0.016 4.391 4.340 0.057 0.000 0.220 110 R C -0.289 176.289 176.300 0.463 0.000 1.091 110 R CA 1.028 57.474 56.100 0.577 0.000 0.986 110 R CB 0.309 30.897 30.300 0.480 0.000 0.888 110 R HN 0.713 nan 8.270 nan 0.000 0.444 111 E N -0.654 119.782 120.200 0.394 0.000 2.381 111 E HA 0.218 4.603 4.350 0.057 0.000 0.286 111 E C -1.912 174.928 176.600 0.401 0.000 0.960 111 E CA -0.541 56.052 56.400 0.322 0.000 0.793 111 E CB 2.027 31.785 29.700 0.097 0.000 1.225 111 E HN 0.009 nan 8.360 nan 0.000 0.420 112 T N 3.361 118.060 114.554 0.242 0.000 2.861 112 T HA 0.544 4.929 4.350 0.057 0.000 0.287 112 T C -0.847 173.761 174.700 -0.152 0.000 1.003 112 T CA -0.858 61.236 62.100 -0.009 0.000 0.977 112 T CB 0.909 69.618 68.868 -0.264 0.000 0.996 112 T HN 0.465 nan 8.240 nan 0.000 0.448 113 N N 1.286 119.875 118.700 -0.184 0.000 2.372 113 N HA 0.464 5.238 4.740 0.057 0.000 0.291 113 N C -1.581 173.729 175.510 -0.333 0.000 1.024 113 N CA -0.670 52.298 53.050 -0.136 0.000 0.873 113 N CB 1.460 39.980 38.487 0.055 0.000 1.206 113 N HN 0.493 nan 8.380 nan 0.000 0.486 114 Y N 0.640 120.960 120.300 0.033 0.000 2.334 114 Y HA 0.263 4.848 4.550 0.059 0.000 0.336 114 Y C 0.047 175.952 175.900 0.009 0.000 0.960 114 Y CA -0.693 57.440 58.100 0.055 0.000 1.164 114 Y CB 1.215 39.803 38.460 0.214 0.000 1.155 114 Y HN 0.446 nan 8.280 nan 0.000 0.478 115 E N 6.275 126.477 120.200 0.003 0.000 2.683 115 E HA 0.273 4.657 4.350 0.057 0.000 0.224 115 E C -2.780 173.849 176.600 0.049 0.000 1.046 115 E CA -2.323 54.060 56.400 -0.029 0.000 0.811 115 E CB 1.000 30.624 29.700 -0.128 0.000 1.296 115 E HN 0.321 nan 8.360 nan 0.000 0.421 116 P HA 0.131 nan 4.420 nan 0.000 0.282 116 P C -0.854 176.530 177.300 0.140 0.000 1.249 116 P CA -0.356 62.916 63.100 0.286 0.000 0.806 116 P CB 1.514 33.412 31.700 0.330 0.000 0.984 117 Q N 0.771 120.662 119.800 0.153 0.000 2.421 117 Q HA 0.634 5.008 4.340 0.057 0.000 0.280 117 Q C -1.377 174.760 176.000 0.228 0.000 1.085 117 Q CA -1.009 54.908 55.803 0.190 0.000 0.807 117 Q CB 2.617 31.467 28.738 0.186 0.000 1.405 117 Q HN 0.294 nan 8.270 nan 0.000 0.419 118 L N 2.987 124.382 121.223 0.287 0.000 2.409 118 L HA 0.696 5.070 4.340 0.057 0.000 0.272 118 L C -1.783 175.204 176.870 0.195 0.000 0.980 118 L CA -0.391 54.515 54.840 0.109 0.000 0.826 118 L CB 1.332 43.474 42.059 0.138 0.000 1.268 118 L HN 0.617 nan 8.230 nan 0.000 0.407 119 F N 3.617 123.618 119.950 0.085 0.000 2.686 119 F HA 0.740 5.304 4.527 0.061 0.000 0.311 119 F C -2.048 173.743 175.800 -0.015 0.000 1.128 119 F CA -1.358 56.664 58.000 0.037 0.000 0.946 119 F CB 1.189 40.246 39.000 0.095 0.000 1.336 119 F HN 0.334 nan 8.300 nan 0.000 0.457 120 L N 1.956 123.333 121.223 0.258 0.000 2.305 120 L HA 0.880 5.254 4.340 0.057 0.000 0.284 120 L C -0.194 176.749 176.870 0.122 0.000 1.013 120 L CA -0.238 54.643 54.840 0.069 0.000 0.819 120 L CB 1.260 43.329 42.059 0.016 0.000 1.227 120 L HN 1.005 nan 8.230 nan 0.000 0.417 121 G N 3.429 112.226 108.800 -0.006 0.000 2.448 121 G HA2 0.662 4.656 3.960 0.057 0.000 0.324 121 G HA3 0.662 4.656 3.960 0.057 0.000 0.324 121 G C -1.648 173.043 174.900 -0.349 0.000 1.203 121 G CA -0.329 44.772 45.100 0.002 0.000 0.954 121 G HN 0.324 nan 8.290 nan 0.000 0.480 122 F N 0.510 120.499 119.950 0.066 0.000 2.547 122 F HA 0.604 5.165 4.527 0.056 0.000 0.316 122 F C 0.488 176.318 175.800 0.050 0.000 1.121 122 F CA -0.890 57.138 58.000 0.048 0.000 0.911 122 F CB 2.582 41.596 39.000 0.023 0.000 1.179 122 F HN 0.630 nan 8.300 nan 0.000 0.443 123 A N 2.297 125.244 122.820 0.211 0.000 2.302 123 A HA 0.635 4.989 4.320 0.057 0.000 0.295 123 A C 0.114 177.799 177.584 0.169 0.000 1.235 123 A CA -0.169 51.964 52.037 0.159 0.000 0.876 123 A CB -0.147 18.927 19.000 0.122 0.000 1.133 123 A HN 0.778 nan 8.150 nan 0.000 0.533 124 T N -1.336 113.309 114.554 0.151 0.000 2.927 124 T HA 0.639 5.023 4.350 0.057 0.000 0.286 124 T C -0.340 174.452 174.700 0.152 0.000 1.040 124 T CA -0.443 61.745 62.100 0.146 0.000 1.010 124 T CB 2.021 70.961 68.868 0.121 0.000 1.177 124 T HN 0.338 nan 8.240 nan 0.000 0.546 125 D N -0.844 119.661 120.400 0.175 0.000 2.636 125 D HA 0.125 4.799 4.640 0.057 0.000 0.270 125 D C -0.977 175.443 176.300 0.200 0.000 1.430 125 D CA -0.390 53.708 54.000 0.162 0.000 0.796 125 D CB 0.257 41.128 40.800 0.119 0.000 1.117 125 D HN 0.544 nan 8.370 nan 0.000 0.480 126 Y N 2.043 122.397 120.300 0.090 0.000 2.745 126 Y HA 0.045 4.629 4.550 0.056 0.000 0.335 126 Y C 0.506 176.494 175.900 0.147 0.000 1.212 126 Y CA 0.664 58.828 58.100 0.107 0.000 1.535 126 Y CB 0.194 38.709 38.460 0.090 0.000 1.220 126 Y HN -0.244 nan 8.280 nan 0.000 0.531 127 R N 5.523 126.047 120.500 0.040 0.000 2.346 127 R HA 0.489 4.863 4.340 0.057 0.000 0.311 127 R C -1.839 174.528 176.300 0.112 0.000 0.983 127 R CA -0.639 55.517 56.100 0.092 0.000 0.880 127 R CB 0.917 31.232 30.300 0.025 0.000 1.100 127 R HN 0.681 nan 8.270 nan 0.000 0.453 128 F N 1.764 121.758 119.950 0.073 0.000 2.722 128 F HA 0.286 4.846 4.527 0.056 0.000 0.336 128 F C -0.348 175.552 175.800 0.167 0.000 1.216 128 F CA -0.053 57.996 58.000 0.082 0.000 1.065 128 F CB 1.601 40.680 39.000 0.131 0.000 1.325 128 F HN 0.763 nan 8.300 nan 0.000 0.524 129 A N 3.699 126.510 122.820 -0.015 0.000 2.745 129 A HA 0.116 4.470 4.320 0.057 0.000 0.296 129 A C 1.742 179.446 177.584 0.200 0.000 1.500 129 A CA 1.588 53.692 52.037 0.112 0.000 0.766 129 A CB -2.064 17.100 19.000 0.272 0.000 1.030 129 A HN 2.656 nan 8.150 nan 0.000 0.489 130 G N -3.496 105.354 108.800 0.085 0.000 2.267 130 G HA2 -0.352 3.642 3.960 0.057 0.000 0.257 130 G HA3 -0.352 3.642 3.960 0.057 0.000 0.257 130 G C 0.033 174.883 174.900 -0.083 0.000 0.998 130 G CA 0.647 45.732 45.100 -0.025 0.000 0.620 130 G HN 1.462 nan 8.290 nan 0.000 0.529 131 W N 1.724 123.093 121.300 0.115 0.000 2.331 131 W HA 0.608 5.297 4.660 0.048 0.000 0.306 131 W C 0.265 176.876 176.519 0.153 0.000 1.162 131 W CA -0.136 57.289 57.345 0.134 0.000 1.232 131 W CB 1.188 30.730 29.460 0.137 0.000 1.235 131 W HN 0.010 nan 8.180 nan 0.000 0.479 132 T N 5.317 120.054 114.554 0.304 0.000 2.762 132 T HA 0.208 4.592 4.350 0.057 0.000 0.303 132 T C -0.419 174.445 174.700 0.273 0.000 0.977 132 T CA -0.637 61.613 62.100 0.251 0.000 0.961 132 T CB 0.292 69.257 68.868 0.161 0.000 0.944 132 T HN 0.154 nan 8.240 nan 0.000 0.481 133 L N 4.727 126.122 121.223 0.287 0.000 2.477 133 L HA 0.235 4.609 4.340 0.057 0.000 0.272 133 L C 1.244 178.222 176.870 0.180 0.000 1.157 133 L CA 0.521 55.492 54.840 0.217 0.000 0.889 133 L CB 0.226 42.399 42.059 0.189 0.000 1.158 133 L HN 0.440 nan 8.230 nan 0.000 0.473 134 R N 2.028 122.617 120.500 0.147 0.000 2.191 134 R HA 0.283 4.658 4.340 0.057 0.000 0.196 134 R C -0.448 175.919 176.300 0.113 0.000 0.991 134 R CA 0.210 56.388 56.100 0.130 0.000 1.075 134 R CB 0.176 30.550 30.300 0.123 0.000 1.040 134 R HN 0.630 nan 8.270 nan 0.000 0.526 135 D N -0.261 120.195 120.400 0.095 0.000 2.649 135 D HA 0.358 5.033 4.640 0.057 0.000 0.249 135 D C -1.245 175.103 176.300 0.081 0.000 1.112 135 D CA -0.301 53.752 54.000 0.087 0.000 0.850 135 D CB 3.070 43.902 40.800 0.054 0.000 1.399 135 D HN -0.318 nan 8.370 nan 0.000 0.503 136 V N 2.113 122.098 119.914 0.119 0.000 2.483 136 V HA 0.460 4.614 4.120 0.057 0.000 0.297 136 V C -0.547 175.656 176.094 0.181 0.000 1.027 136 V CA -0.645 61.723 62.300 0.113 0.000 0.855 136 V CB 1.831 33.694 31.823 0.066 0.000 0.995 136 V HN 0.489 nan 8.190 nan 0.000 0.424 137 E N 4.583 124.851 120.200 0.114 0.000 2.275 137 E HA 0.708 5.093 4.350 0.057 0.000 0.270 137 E C -1.433 175.173 176.600 0.011 0.000 0.882 137 E CA -0.885 55.565 56.400 0.083 0.000 0.758 137 E CB 2.190 31.884 29.700 -0.010 0.000 1.195 137 E HN 0.652 nan 8.360 nan 0.000 0.419 138 M N 3.785 123.381 119.600 -0.008 0.000 2.327 138 M HA 0.733 5.248 4.480 0.057 0.000 0.298 138 M C -1.078 175.093 176.300 -0.214 0.000 1.065 138 M CA -0.070 55.126 55.300 -0.173 0.000 0.916 138 M CB 1.940 34.519 32.600 -0.034 0.000 1.630 138 M HN 0.521 nan 8.290 nan 0.000 0.442 139 G N 2.285 110.741 108.800 -0.574 0.000 2.561 139 G HA2 0.414 4.408 3.960 0.057 0.000 0.310 139 G HA3 0.414 4.408 3.960 0.057 0.000 0.310 139 G C -2.603 172.261 174.900 -0.061 0.000 1.292 139 G CA -0.671 44.300 45.100 -0.215 0.000 0.811 139 G HN 0.872 nan 8.290 nan 0.000 0.482 140 Y N 1.423 121.812 120.300 0.149 0.000 2.393 140 Y HA 0.728 5.314 4.550 0.060 0.000 0.341 140 Y C -0.657 175.430 175.900 0.311 0.000 0.988 140 Y CA -1.081 57.145 58.100 0.209 0.000 1.078 140 Y CB 1.940 40.468 38.460 0.113 0.000 1.203 140 Y HN 0.572 nan 8.280 nan 0.000 0.453 141 N N 4.161 122.522 118.700 -0.566 0.000 2.296 141 N HA 0.187 4.962 4.740 0.057 0.000 0.294 141 N C -2.227 172.818 175.510 -0.776 0.000 1.033 141 N CA -0.402 52.337 53.050 -0.518 0.000 0.839 141 N CB 1.263 39.504 38.487 -0.411 0.000 1.395 141 N HN 0.942 nan 8.380 nan 0.000 0.479 142 H N 1.231 119.962 119.070 -0.564 0.000 2.495 142 H HA 0.449 5.040 4.556 0.058 0.000 0.348 142 H C -1.576 173.653 175.328 -0.165 0.000 1.113 142 H CA -0.405 55.448 56.048 -0.325 0.000 1.195 142 H CB 1.210 30.924 29.762 -0.079 0.000 1.521 142 H HN 0.458 nan 8.280 nan 0.000 0.509 143 D N 3.389 123.464 120.400 -0.542 0.000 2.542 143 D HA 0.531 5.205 4.640 0.057 0.000 0.252 143 D C -1.108 175.035 176.300 -0.262 0.000 1.222 143 D CA -0.026 53.813 54.000 -0.267 0.000 0.895 143 D CB 0.777 41.510 40.800 -0.111 0.000 1.207 143 D HN 0.838 nan 8.370 nan 0.000 0.558 144 S N 2.148 117.752 115.700 -0.161 0.000 2.667 144 S HA 0.532 5.036 4.470 0.057 0.000 0.292 144 S C 0.448 175.167 174.600 0.198 0.000 1.126 144 S CA -0.773 57.408 58.200 -0.030 0.000 0.881 144 S CB 0.993 64.174 63.200 -0.032 0.000 1.132 144 S HN 0.408 nan 8.310 nan 0.000 0.492 145 N N -0.850 117.973 118.700 0.205 0.000 2.177 145 N HA 0.283 5.057 4.740 0.057 0.000 0.218 145 N C 0.963 176.714 175.510 0.402 0.000 1.182 145 N CA 0.797 54.022 53.050 0.291 0.000 0.882 145 N CB 0.208 38.783 38.487 0.147 0.000 1.052 145 N HN 1.696 nan 8.380 nan 0.000 0.519 146 G N 0.734 109.694 108.800 0.268 0.000 2.187 146 G HA2 -0.301 3.693 3.960 0.057 0.000 0.261 146 G HA3 -0.301 3.693 3.960 0.057 0.000 0.261 146 G C -0.267 174.703 174.900 0.116 0.000 1.000 146 G CA 0.240 45.406 45.100 0.110 0.000 0.718 146 G HN 0.388 nan 8.290 nan 0.000 0.519 147 R N 0.285 120.866 120.500 0.136 0.000 2.598 147 R HA 0.663 5.037 4.340 0.057 0.000 0.279 147 R C 0.859 177.213 176.300 0.091 0.000 0.984 147 R CA 0.114 56.291 56.100 0.128 0.000 0.999 147 R CB 1.315 31.721 30.300 0.176 0.000 1.114 147 R HN 0.510 nan 8.270 nan 0.000 0.493 148 S N 0.114 115.865 115.700 0.085 0.000 2.655 148 S HA 0.241 4.746 4.470 0.057 0.000 0.265 148 S C -0.002 174.637 174.600 0.065 0.000 1.240 148 S CA -0.840 57.398 58.200 0.063 0.000 0.986 148 S CB 0.753 63.986 63.200 0.055 0.000 0.985 148 S HN 0.368 nan 8.310 nan 0.000 0.562 149 D N 2.062 122.488 120.400 0.044 0.000 2.400 149 D HA 0.180 4.854 4.640 0.057 0.000 0.238 149 D C -1.169 175.151 176.300 0.034 0.000 1.157 149 D CA -0.902 53.116 54.000 0.030 0.000 0.889 149 D CB 0.477 41.287 40.800 0.018 0.000 1.199 149 D HN 0.498 nan 8.370 nan 0.000 0.436 150 P HA -0.006 nan 4.420 nan 0.000 0.255 150 P C 0.684 177.966 177.300 -0.030 0.000 1.248 150 P CA 0.446 63.537 63.100 -0.016 0.000 0.807 150 P CB 0.173 31.850 31.700 -0.040 0.000 1.150 151 T N -4.125 110.424 114.554 -0.008 0.000 3.163 151 T HA 0.121 4.506 4.350 0.057 0.000 0.252 151 T C 0.801 175.518 174.700 0.029 0.000 1.056 151 T CA -0.284 61.803 62.100 -0.021 0.000 0.947 151 T CB -0.625 68.224 68.868 -0.032 0.000 1.016 151 T HN -0.023 nan 8.240 nan 0.000 0.554 152 S N 1.866 117.586 115.700 0.033 0.000 2.549 152 S HA 0.388 4.893 4.470 0.057 0.000 0.283 152 S C -0.298 174.302 174.600 -0.001 0.000 1.320 152 S CA -0.508 57.714 58.200 0.036 0.000 1.058 152 S CB 0.006 63.228 63.200 0.037 0.000 0.882 152 S HN 0.401 nan 8.310 nan 0.000 0.498 153 R N 2.272 122.768 120.500 -0.006 0.000 2.604 153 R HA 0.618 4.992 4.340 0.057 0.000 0.281 153 R C -1.196 175.070 176.300 -0.056 0.000 1.020 153 R CA -0.604 55.449 56.100 -0.079 0.000 0.899 153 R CB 1.506 31.745 30.300 -0.103 0.000 1.205 153 R HN 0.868 nan 8.270 nan 0.000 0.450 154 S N 1.093 116.739 115.700 -0.089 0.000 2.614 154 S HA 0.733 5.237 4.470 0.057 0.000 0.280 154 S C -1.656 173.010 174.600 0.110 0.000 1.111 154 S CA -1.090 57.108 58.200 -0.003 0.000 0.847 154 S CB 1.583 64.812 63.200 0.049 0.000 1.079 154 S HN 0.624 nan 8.310 nan 0.000 0.452 155 W N 0.931 122.111 121.300 -0.200 0.000 3.074 155 W HA 0.656 5.347 4.660 0.051 0.000 0.332 155 W C -2.046 174.426 176.519 -0.077 0.000 1.253 155 W CA -1.035 56.233 57.345 -0.128 0.000 1.180 155 W CB -0.030 29.316 29.460 -0.190 0.000 1.445 155 W HN 0.752 nan 8.180 nan 0.000 0.573 156 N N 2.001 120.736 118.700 0.059 0.000 2.284 156 N HA 0.616 5.390 4.740 0.057 0.000 0.300 156 N C -1.065 174.312 175.510 -0.221 0.000 1.047 156 N CA -0.791 52.232 53.050 -0.044 0.000 0.821 156 N CB 2.887 41.526 38.487 0.253 0.000 1.337 156 N HN 0.302 nan 8.380 nan 0.000 0.482 157 R N 1.049 121.332 120.500 -0.363 0.000 2.673 157 R HA 0.524 4.898 4.340 0.057 0.000 0.281 157 R C -0.818 175.515 176.300 0.056 0.000 0.991 157 R CA -0.687 55.271 56.100 -0.236 0.000 0.896 157 R CB 2.195 32.129 30.300 -0.610 0.000 1.201 157 R HN 0.347 nan 8.270 nan 0.000 0.457 158 L N 3.998 125.371 121.223 0.250 0.000 2.282 158 L HA 0.521 4.895 4.340 0.057 0.000 0.288 158 L C -0.746 176.335 176.870 0.352 0.000 1.033 158 L CA -0.753 54.264 54.840 0.294 0.000 0.807 158 L CB 0.492 42.725 42.059 0.290 0.000 1.209 158 L HN 0.638 nan 8.230 nan 0.000 0.423 159 Y N 0.765 121.179 120.300 0.190 0.000 2.665 159 Y HA 0.806 5.392 4.550 0.059 0.000 0.336 159 Y C -0.728 175.274 175.900 0.170 0.000 1.085 159 Y CA -1.213 57.021 58.100 0.224 0.000 1.096 159 Y CB 1.686 40.285 38.460 0.233 0.000 1.301 159 Y HN 0.297 nan 8.280 nan 0.000 0.493 160 T N 2.343 117.021 114.554 0.207 0.000 2.881 160 T HA 0.454 4.838 4.350 0.057 0.000 0.290 160 T C -1.320 173.562 174.700 0.303 0.000 1.000 160 T CA -0.791 61.367 62.100 0.097 0.000 0.978 160 T CB 1.342 70.243 68.868 0.054 0.000 0.997 160 T HN 0.718 nan 8.240 nan 0.000 0.443 161 R N 3.347 124.016 120.500 0.283 0.000 2.387 161 R HA 0.654 5.028 4.340 0.057 0.000 0.314 161 R C -1.369 175.000 176.300 0.114 0.000 0.958 161 R CA -0.660 55.582 56.100 0.237 0.000 0.846 161 R CB 0.534 30.988 30.300 0.257 0.000 1.147 161 R HN 0.550 nan 8.270 nan 0.000 0.447 162 L N 5.168 126.438 121.223 0.079 0.000 2.349 162 L HA 0.515 4.889 4.340 0.057 0.000 0.278 162 L C -0.369 176.522 176.870 0.034 0.000 0.996 162 L CA -0.652 54.211 54.840 0.038 0.000 0.825 162 L CB 1.898 43.958 42.059 0.002 0.000 1.243 162 L HN 0.486 nan 8.230 nan 0.000 0.412 163 M N 3.545 123.170 119.600 0.042 0.000 2.311 163 M HA 0.782 5.296 4.480 0.057 0.000 0.325 163 M C -1.280 175.077 176.300 0.095 0.000 1.061 163 M CA -0.273 55.058 55.300 0.050 0.000 0.957 163 M CB 1.789 34.407 32.600 0.030 0.000 1.646 163 M HN 0.708 nan 8.290 nan 0.000 0.434 164 A N 4.564 127.469 122.820 0.141 0.000 2.454 164 A HA 0.847 5.201 4.320 0.057 0.000 0.302 164 A C -1.104 176.725 177.584 0.408 0.000 1.079 164 A CA -0.621 51.579 52.037 0.271 0.000 0.731 164 A CB 1.570 20.749 19.000 0.298 0.000 1.299 164 A HN 0.860 nan 8.150 nan 0.000 0.413 165 E N 0.274 120.722 120.200 0.413 0.000 2.392 165 E HA 0.691 5.076 4.350 0.057 0.000 0.269 165 E C -1.346 175.274 176.600 0.034 0.000 0.924 165 E CA -1.074 55.502 56.400 0.293 0.000 0.784 165 E CB 1.980 31.788 29.700 0.181 0.000 1.292 165 E HN 0.403 nan 8.360 nan 0.000 0.447 166 N N 0.410 118.985 118.700 -0.209 0.000 2.812 166 N HA 0.246 5.020 4.740 0.057 0.000 0.262 166 N C 0.066 175.503 175.510 -0.122 0.000 1.241 166 N CA 0.862 53.633 53.050 -0.465 0.000 0.854 166 N CB 1.136 38.738 38.487 -1.474 0.000 1.506 166 N HN 0.973 nan 8.380 nan 0.000 0.576 167 G N 3.649 112.433 108.800 -0.027 0.000 2.602 167 G HA2 -0.401 3.593 3.960 0.057 0.000 0.310 167 G HA3 -0.401 3.593 3.960 0.057 0.000 0.310 167 G C 0.621 175.571 174.900 0.083 0.000 1.183 167 G CA 0.597 45.722 45.100 0.042 0.000 0.979 167 G HN 0.654 nan 8.290 nan 0.000 0.545 168 N N 0.332 119.075 118.700 0.072 0.000 2.398 168 N HA 0.220 4.994 4.740 0.057 0.000 0.188 168 N C 0.017 175.492 175.510 -0.059 0.000 1.122 168 N CA -0.024 52.950 53.050 -0.127 0.000 0.866 168 N CB 0.163 38.359 38.487 -0.485 0.000 0.970 168 N HN 0.443 nan 8.380 nan 0.000 0.462 169 W N 1.140 122.585 121.300 0.241 0.000 2.516 169 W HA 0.592 5.264 4.660 0.019 0.000 0.343 169 W C -0.321 176.311 176.519 0.189 0.000 1.094 169 W CA -0.653 56.880 57.345 0.314 0.000 1.250 169 W CB 0.996 30.636 29.460 0.301 0.000 1.308 169 W HN -0.216 nan 8.180 nan 0.000 0.588 170 L N 2.630 124.055 121.223 0.336 0.000 2.436 170 L HA 0.774 5.148 4.340 0.057 0.000 0.268 170 L C -1.609 175.399 176.870 0.230 0.000 0.974 170 L CA -0.798 54.082 54.840 0.066 0.000 0.826 170 L CB 1.642 43.279 42.059 -0.702 0.000 1.291 170 L HN 0.203 nan 8.230 nan 0.000 0.406 171 V N 3.894 123.951 119.914 0.240 0.000 2.638 171 V HA 0.505 4.659 4.120 0.057 0.000 0.306 171 V C -0.841 175.277 176.094 0.041 0.000 1.052 171 V CA -0.524 61.839 62.300 0.105 0.000 0.885 171 V CB 1.961 33.742 31.823 -0.070 0.000 0.999 171 V HN 0.790 nan 8.190 nan 0.000 0.424 172 E N 3.419 123.639 120.200 0.033 0.000 2.224 172 E HA 0.675 5.059 4.350 0.057 0.000 0.265 172 E C -1.377 175.257 176.600 0.056 0.000 0.878 172 E CA -0.612 55.808 56.400 0.034 0.000 0.759 172 E CB 2.237 31.952 29.700 0.026 0.000 1.164 172 E HN 0.614 nan 8.360 nan 0.000 0.414 173 V N 1.867 121.811 119.914 0.051 0.000 2.459 173 V HA 0.585 4.739 4.120 0.057 0.000 0.295 173 V C -0.435 175.734 176.094 0.124 0.000 1.029 173 V CA -0.818 61.531 62.300 0.082 0.000 0.874 173 V CB 1.469 33.303 31.823 0.018 0.000 0.985 173 V HN 0.689 nan 8.190 nan 0.000 0.438 174 K N 6.144 126.654 120.400 0.183 0.000 2.624 174 K HA 0.491 4.845 4.320 0.057 0.000 0.200 174 K C -2.823 173.922 176.600 0.241 0.000 1.036 174 K CA -1.757 54.683 56.287 0.255 0.000 1.029 174 K CB 1.872 34.548 32.500 0.292 0.000 1.317 174 K HN 0.643 nan 8.250 nan 0.000 0.555 175 P HA 0.238 nan 4.420 nan 0.000 0.281 175 P C -1.229 176.225 177.300 0.256 0.000 1.249 175 P CA -0.307 62.832 63.100 0.064 0.000 0.810 175 P CB 0.461 32.200 31.700 0.065 0.000 1.008 176 W N 1.685 123.149 121.300 0.272 0.000 3.047 176 W HA 0.651 5.341 4.660 0.051 0.000 0.341 176 W C -2.400 174.306 176.519 0.312 0.000 1.225 176 W CA -1.382 56.113 57.345 0.249 0.000 1.150 176 W CB 0.515 30.051 29.460 0.126 0.000 1.470 176 W HN 0.328 nan 8.180 nan 0.000 0.578 177 Y N 1.956 122.540 120.300 0.473 0.000 2.326 177 Y HA 0.565 5.149 4.550 0.056 0.000 0.329 177 Y C -0.624 175.458 175.900 0.303 0.000 0.973 177 Y CA -1.277 57.031 58.100 0.347 0.000 1.162 177 Y CB 1.517 40.097 38.460 0.199 0.000 1.147 177 Y HN 0.428 nan 8.280 nan 0.000 0.456 178 V N 7.431 127.319 119.914 -0.043 0.000 2.585 178 V HA 0.248 4.402 4.120 0.057 0.000 0.296 178 V C 0.024 175.969 176.094 -0.249 0.000 1.035 178 V CA 0.040 62.299 62.300 -0.069 0.000 1.084 178 V CB 0.357 32.256 31.823 0.126 0.000 0.953 178 V HN 0.601 nan 8.190 nan 0.000 0.483 179 V N 2.241 122.143 119.914 -0.020 0.000 3.001 179 V HA 1.113 5.267 4.120 0.057 0.000 0.314 179 V C 0.333 176.487 176.094 0.100 0.000 1.099 179 V CA 0.030 62.367 62.300 0.062 0.000 0.989 179 V CB 1.044 32.987 31.823 0.200 0.000 1.040 179 V HN 1.642 nan 8.190 nan 0.000 0.434 180 G N 2.933 111.792 108.800 0.097 0.000 2.693 180 G HA2 -0.182 3.812 3.960 0.057 0.000 0.226 180 G HA3 -0.182 3.812 3.960 0.057 0.000 0.226 180 G C -0.380 174.570 174.900 0.084 0.000 1.354 180 G CA 0.202 45.359 45.100 0.095 0.000 0.873 180 G HN 2.294 nan 8.290 nan 0.000 0.562 181 N N -1.228 117.521 118.700 0.081 0.000 2.530 181 N HA 0.554 5.328 4.740 0.057 0.000 0.277 181 N C 0.596 176.154 175.510 0.080 0.000 1.168 181 N CA 0.664 53.754 53.050 0.068 0.000 0.979 181 N CB 1.503 40.023 38.487 0.054 0.000 1.141 181 N HN 1.219 nan 8.380 nan 0.000 0.459 182 T N -2.982 111.604 114.554 0.053 0.000 3.442 182 T HA 0.228 4.612 4.350 0.057 0.000 0.295 182 T C -0.230 174.461 174.700 -0.015 0.000 1.007 182 T CA -0.630 61.487 62.100 0.028 0.000 0.962 182 T CB -0.210 68.670 68.868 0.020 0.000 1.187 182 T HN 0.365 nan 8.240 nan 0.000 0.490 183 D N 2.055 122.458 120.400 0.005 0.000 2.309 183 D HA -0.079 4.595 4.640 0.057 0.000 0.212 183 D C 1.250 177.539 176.300 -0.019 0.000 0.968 183 D CA 0.826 54.825 54.000 -0.002 0.000 0.882 183 D CB 0.038 40.845 40.800 0.012 0.000 0.918 183 D HN 0.474 nan 8.370 nan 0.000 0.503 184 D N 0.368 120.747 120.400 -0.036 0.000 2.277 184 D HA -0.026 4.648 4.640 0.057 0.000 0.208 184 D C 0.402 176.636 176.300 -0.111 0.000 0.962 184 D CA 0.581 54.547 54.000 -0.056 0.000 0.865 184 D CB 0.049 40.816 40.800 -0.053 0.000 0.939 184 D HN 0.447 nan 8.370 nan 0.000 0.510 185 N N -0.446 118.145 118.700 -0.181 0.000 2.805 185 N HA 0.045 4.819 4.740 0.057 0.000 0.216 185 N C -2.529 172.836 175.510 -0.241 0.000 1.447 185 N CA -0.676 52.179 53.050 -0.325 0.000 0.785 185 N CB 1.303 39.232 38.487 -0.931 0.000 1.458 185 N HN -0.078 nan 8.380 nan 0.000 0.547 186 P HA -0.124 nan 4.420 nan 0.000 0.222 186 P C 0.199 177.487 177.300 -0.020 0.000 1.147 186 P CA 1.363 64.441 63.100 -0.037 0.000 0.790 186 P CB 0.141 31.839 31.700 -0.004 0.000 0.780 187 D N -1.042 119.374 120.400 0.026 0.000 2.463 187 D HA 0.028 4.702 4.640 0.057 0.000 0.224 187 D C 1.603 177.969 176.300 0.111 0.000 1.174 187 D CA -0.671 53.364 54.000 0.058 0.000 0.829 187 D CB -1.002 39.856 40.800 0.097 0.000 0.993 187 D HN 0.169 nan 8.370 nan 0.000 0.497 188 I N 1.312 121.846 120.570 -0.061 0.000 2.226 188 I HA -0.275 3.929 4.170 0.057 0.000 0.245 188 I C 1.843 177.840 176.117 -0.200 0.000 1.100 188 I CA 1.807 62.978 61.300 -0.215 0.000 1.374 188 I CB -0.110 37.374 38.000 -0.860 0.000 1.057 188 I HN 0.081 nan 8.210 nan 0.000 0.413 189 T N -1.427 113.007 114.554 -0.200 0.000 2.929 189 T HA -0.249 4.135 4.350 0.057 0.000 0.271 189 T C 1.803 176.303 174.700 -0.334 0.000 1.085 189 T CA 1.458 63.420 62.100 -0.231 0.000 1.125 189 T CB -0.448 68.323 68.868 -0.162 0.000 0.874 189 T HN 0.435 nan 8.240 nan 0.000 0.494 190 K N 0.350 120.557 120.400 -0.322 0.000 2.147 190 K HA -0.141 4.213 4.320 0.057 0.000 0.205 190 K C 1.497 177.674 176.600 -0.706 0.000 1.049 190 K CA 1.385 57.345 56.287 -0.546 0.000 0.936 190 K CB -0.251 31.794 32.500 -0.758 0.000 0.722 190 K HN 0.559 nan 8.250 nan 0.000 0.446 191 Y N -1.235 118.881 120.300 -0.307 0.000 2.522 191 Y HA 0.145 4.727 4.550 0.053 0.000 0.277 191 Y C 1.988 177.818 175.900 -0.117 0.000 1.104 191 Y CA -0.124 57.809 58.100 -0.279 0.000 1.260 191 Y CB 0.349 38.650 38.460 -0.265 0.000 1.151 191 Y HN -0.038 nan 8.280 nan 0.000 0.539 192 M N -0.363 119.244 119.600 0.012 0.000 2.501 192 M HA 0.294 4.809 4.480 0.057 0.000 0.261 192 M C 1.327 177.666 176.300 0.066 0.000 1.129 192 M CA 0.992 56.353 55.300 0.103 0.000 1.126 192 M CB -0.977 31.670 32.600 0.079 0.000 1.359 192 M HN 0.350 nan 8.290 nan 0.000 0.471 193 G N 0.647 109.306 108.800 -0.234 0.000 2.598 193 G HA2 -0.306 3.689 3.960 0.057 0.000 0.244 193 G HA3 -0.306 3.689 3.960 0.057 0.000 0.244 193 G C -0.262 174.286 174.900 -0.587 0.000 1.302 193 G CA 0.097 44.854 45.100 -0.571 0.000 0.903 193 G HN 0.494 nan 8.290 nan 0.000 0.575 194 Y N 0.085 120.166 120.300 -0.364 0.000 2.641 194 Y HA 0.525 5.110 4.550 0.058 0.000 0.248 194 Y C 0.510 175.605 175.900 -1.341 0.000 1.170 194 Y CA 0.246 57.950 58.100 -0.660 0.000 1.201 194 Y CB 0.559 38.879 38.460 -0.233 0.000 1.232 194 Y HN 0.870 nan 8.280 nan 0.000 0.537 195 Y N -1.565 117.926 120.300 -1.347 0.000 2.624 195 Y HA 0.578 5.158 4.550 0.049 0.000 0.334 195 Y C -1.557 173.967 175.900 -0.627 0.000 1.155 195 Y CA -2.003 55.454 58.100 -1.071 0.000 1.046 195 Y CB 1.147 39.386 38.460 -0.368 0.000 1.316 195 Y HN -0.125 nan 8.280 nan 0.000 0.457 196 Q N 2.607 122.319 119.800 -0.146 0.000 2.337 196 Q HA 0.644 5.018 4.340 0.057 0.000 0.270 196 Q C -2.319 173.827 176.000 0.243 0.000 1.043 196 Q CA -1.126 54.747 55.803 0.117 0.000 0.794 196 Q CB 2.333 31.291 28.738 0.367 0.000 1.281 196 Q HN 0.876 nan 8.270 nan 0.000 0.446 197 L N 3.519 124.888 121.223 0.243 0.000 2.329 197 L HA 0.595 4.969 4.340 0.057 0.000 0.279 197 L C -1.475 175.494 176.870 0.165 0.000 1.014 197 L CA -0.044 54.937 54.840 0.234 0.000 0.814 197 L CB 1.598 43.831 42.059 0.290 0.000 1.257 197 L HN 0.627 nan 8.230 nan 0.000 0.424 198 K N 5.536 126.014 120.400 0.131 0.000 2.443 198 K HA 0.647 5.001 4.320 0.057 0.000 0.252 198 K C -1.740 174.927 176.600 0.111 0.000 0.933 198 K CA -0.519 55.836 56.287 0.114 0.000 0.792 198 K CB 1.315 33.867 32.500 0.088 0.000 1.185 198 K HN 0.687 nan 8.250 nan 0.000 0.425 199 I N 2.701 123.357 120.570 0.143 0.000 2.466 199 I HA 0.405 4.610 4.170 0.057 0.000 0.289 199 I C 0.095 176.336 176.117 0.206 0.000 1.026 199 I CA -0.966 60.461 61.300 0.212 0.000 1.078 199 I CB 2.182 40.352 38.000 0.285 0.000 1.249 199 I HN 0.694 nan 8.210 nan 0.000 0.429 200 G N 4.373 113.274 108.800 0.168 0.000 2.448 200 G HA2 0.599 4.594 3.960 0.057 0.000 0.324 200 G HA3 0.599 4.594 3.960 0.057 0.000 0.324 200 G C -2.147 172.921 174.900 0.281 0.000 1.203 200 G CA -0.391 44.798 45.100 0.149 0.000 0.954 200 G HN 0.437 nan 8.290 nan 0.000 0.480 201 Y N 1.537 121.914 120.300 0.128 0.000 2.346 201 Y HA 0.414 4.996 4.550 0.053 0.000 0.332 201 Y C -0.746 175.120 175.900 -0.057 0.000 0.985 201 Y CA -1.122 56.882 58.100 -0.160 0.000 1.112 201 Y CB 1.606 39.722 38.460 -0.572 0.000 1.170 201 Y HN 0.543 nan 8.280 nan 0.000 0.447 202 H N 7.388 125.991 119.070 -0.779 0.000 2.820 202 H HA 0.282 4.877 4.556 0.064 0.000 0.278 202 H C -1.239 173.608 175.328 -0.801 0.000 1.142 202 H CA -0.206 55.397 56.048 -0.742 0.000 1.346 202 H CB 1.008 30.294 29.762 -0.793 0.000 1.438 202 H HN 0.636 nan 8.280 nan 0.000 0.473 203 L N 5.314 126.350 121.223 -0.313 0.000 2.314 203 L HA 0.309 4.684 4.340 0.057 0.000 0.275 203 L C 0.945 177.828 176.870 0.022 0.000 1.068 203 L CA 0.770 55.550 54.840 -0.099 0.000 0.894 203 L CB -0.079 42.039 42.059 0.097 0.000 1.275 203 L HN 0.938 nan 8.230 nan 0.000 0.432 204 G N 3.604 112.404 108.800 -0.001 0.000 2.561 204 G HA2 -0.337 3.657 3.960 0.057 0.000 0.289 204 G HA3 -0.337 3.657 3.960 0.057 0.000 0.289 204 G C 0.660 175.598 174.900 0.063 0.000 1.169 204 G CA 0.414 45.532 45.100 0.030 0.000 0.980 204 G HN 0.494 nan 8.290 nan 0.000 0.550 205 D N 1.981 122.419 120.400 0.063 0.000 2.348 205 D HA 0.353 5.027 4.640 0.057 0.000 0.211 205 D C 1.568 177.794 176.300 -0.124 0.000 0.998 205 D CA 0.915 54.862 54.000 -0.088 0.000 0.873 205 D CB 0.010 40.567 40.800 -0.406 0.000 0.925 205 D HN 0.765 nan 8.370 nan 0.000 0.524 206 A N 0.821 123.700 122.820 0.098 0.000 2.407 206 A HA 0.365 4.719 4.320 0.057 0.000 0.248 206 A C -0.015 177.472 177.584 -0.161 0.000 1.082 206 A CA -0.075 52.040 52.037 0.130 0.000 0.785 206 A CB 0.984 20.144 19.000 0.266 0.000 1.020 206 A HN -0.032 nan 8.150 nan 0.000 0.489 207 V N 3.646 123.468 119.914 -0.152 0.000 2.443 207 V HA 0.292 4.447 4.120 0.057 0.000 0.293 207 V C -0.355 175.741 176.094 0.004 0.000 1.021 207 V CA -0.200 61.965 62.300 -0.225 0.000 0.848 207 V CB 1.222 32.867 31.823 -0.295 0.000 0.998 207 V HN 0.752 nan 8.190 nan 0.000 0.424 208 L N 4.844 126.107 121.223 0.066 0.000 2.289 208 L HA 0.741 5.116 4.340 0.057 0.000 0.285 208 L C 0.287 177.252 176.870 0.159 0.000 1.049 208 L CA 0.019 54.935 54.840 0.128 0.000 0.804 208 L CB 1.827 43.977 42.059 0.152 0.000 1.195 208 L HN 0.798 nan 8.230 nan 0.000 0.428 209 S N 1.814 117.607 115.700 0.154 0.000 2.549 209 S HA 0.919 5.423 4.470 0.057 0.000 0.280 209 S C -0.861 173.826 174.600 0.144 0.000 1.109 209 S CA -0.796 57.499 58.200 0.159 0.000 0.905 209 S CB 2.418 65.709 63.200 0.152 0.000 1.081 209 S HN 0.735 nan 8.310 nan 0.000 0.477 210 A N 1.570 124.476 122.820 0.144 0.000 2.427 210 A HA 0.817 5.171 4.320 0.057 0.000 0.298 210 A C -0.891 176.767 177.584 0.124 0.000 1.036 210 A CA -0.737 51.373 52.037 0.122 0.000 0.701 210 A CB 1.556 20.630 19.000 0.124 0.000 1.250 210 A HN 0.864 nan 8.150 nan 0.000 0.412 211 K N 2.040 122.508 120.400 0.114 0.000 2.507 211 K HA 0.661 5.015 4.320 0.057 0.000 0.251 211 K C -0.351 176.316 176.600 0.112 0.000 0.943 211 K CA -0.201 56.166 56.287 0.132 0.000 0.794 211 K CB 1.951 34.550 32.500 0.164 0.000 1.188 211 K HN 1.206 nan 8.250 nan 0.000 0.428 212 G N 2.397 111.269 108.800 0.121 0.000 2.660 212 G HA2 0.457 4.452 3.960 0.057 0.000 0.290 212 G HA3 0.457 4.452 3.960 0.057 0.000 0.290 212 G C -1.800 173.142 174.900 0.070 0.000 1.432 212 G CA -0.543 44.613 45.100 0.093 0.000 0.807 212 G HN 0.507 nan 8.290 nan 0.000 0.485 213 Q N -1.086 118.736 119.800 0.036 0.000 2.416 213 Q HA 0.650 5.024 4.340 0.057 0.000 0.281 213 Q C -2.126 173.865 176.000 -0.015 0.000 1.067 213 Q CA -0.862 54.858 55.803 -0.138 0.000 0.809 213 Q CB 3.405 32.148 28.738 0.009 0.000 1.418 213 Q HN 0.622 nan 8.270 nan 0.000 0.411 214 Y N 1.076 121.144 120.300 -0.388 0.000 2.376 214 Y HA 0.335 4.926 4.550 0.068 0.000 0.321 214 Y C -1.916 173.725 175.900 -0.431 0.000 1.189 214 Y CA -0.905 57.070 58.100 -0.209 0.000 1.069 214 Y CB 1.395 39.869 38.460 0.023 0.000 1.292 214 Y HN 0.669 nan 8.280 nan 0.000 0.430 215 N N 5.855 123.989 118.700 -0.944 0.000 2.457 215 N HA 0.176 4.950 4.740 0.057 0.000 0.250 215 N C 0.469 175.335 175.510 -1.074 0.000 0.982 215 N CA -0.564 51.907 53.050 -0.965 0.000 0.941 215 N CB 0.518 38.659 38.487 -0.577 0.000 1.120 215 N HN 0.808 nan 8.380 nan 0.000 0.505 216 W N 2.694 123.730 121.300 -0.441 0.000 2.425 216 W HA -0.027 4.662 4.660 0.048 0.000 0.277 216 W C 0.775 177.210 176.519 -0.140 0.000 1.231 216 W CA 0.132 57.322 57.345 -0.257 0.000 1.248 216 W CB -0.802 28.676 29.460 0.030 0.000 1.117 216 W HN 0.583 nan 8.180 nan 0.000 0.568 217 N N 0.035 118.770 118.700 0.059 0.000 2.457 217 N HA -0.096 4.678 4.740 0.057 0.000 0.180 217 N C 1.609 177.103 175.510 -0.026 0.000 1.050 217 N CA 1.811 54.898 53.050 0.062 0.000 0.906 217 N CB -0.124 38.419 38.487 0.092 0.000 0.968 217 N HN 0.104 nan 8.380 nan 0.000 0.445 218 T N -5.244 109.239 114.554 -0.119 0.000 2.958 218 T HA 0.323 4.708 4.350 0.057 0.000 0.256 218 T C 1.479 176.049 174.700 -0.217 0.000 0.983 218 T CA 0.312 62.357 62.100 -0.092 0.000 0.924 218 T CB 0.565 69.425 68.868 -0.012 0.000 1.136 218 T HN 0.131 nan 8.240 nan 0.000 0.506 219 G N 0.880 109.509 108.800 -0.285 0.000 2.148 219 G HA2 -0.243 3.751 3.960 0.057 0.000 0.254 219 G HA3 -0.243 3.751 3.960 0.057 0.000 0.254 219 G C -0.241 174.483 174.900 -0.293 0.000 0.981 219 G CA 0.229 45.188 45.100 -0.234 0.000 0.670 219 G HN 0.639 nan 8.290 nan 0.000 0.528 220 Y N 0.259 120.385 120.300 -0.289 0.000 2.334 220 Y HA 0.608 5.190 4.550 0.054 0.000 0.328 220 Y C 0.999 176.861 175.900 -0.064 0.000 1.130 220 Y CA 0.452 58.412 58.100 -0.233 0.000 1.163 220 Y CB 2.086 40.241 38.460 -0.509 0.000 1.207 220 Y HN 0.507 nan 8.280 nan 0.000 0.471 221 G N -0.190 108.829 108.800 0.365 0.000 2.489 221 G HA2 0.575 4.569 3.960 0.057 0.000 0.305 221 G HA3 0.575 4.569 3.960 0.057 0.000 0.305 221 G C -1.289 173.823 174.900 0.354 0.000 1.311 221 G CA -0.253 45.064 45.100 0.361 0.000 0.813 221 G HN 0.884 nan 8.290 nan 0.000 0.480 222 G N -1.728 107.201 108.800 0.215 0.000 2.703 222 G HA2 0.877 4.872 3.960 0.057 0.000 0.294 222 G HA3 0.877 4.872 3.960 0.057 0.000 0.294 222 G C -1.150 173.680 174.900 -0.118 0.000 1.451 222 G CA 0.537 45.675 45.100 0.063 0.000 0.869 222 G HN 1.873 nan 8.290 nan 0.000 0.516 223 A N 0.422 122.999 122.820 -0.404 0.000 2.449 223 A HA 0.865 5.219 4.320 0.057 0.000 0.302 223 A C -0.892 176.389 177.584 -0.505 0.000 1.048 223 A CA -0.610 51.242 52.037 -0.309 0.000 0.708 223 A CB 2.114 21.026 19.000 -0.145 0.000 1.274 223 A HN 0.735 nan 8.150 nan 0.000 0.410 224 E N 2.620 122.703 120.200 -0.195 0.000 2.220 224 E HA 0.549 4.933 4.350 0.057 0.000 0.256 224 E C -1.616 175.010 176.600 0.043 0.000 0.881 224 E CA -0.355 56.028 56.400 -0.028 0.000 0.766 224 E CB 0.837 30.673 29.700 0.226 0.000 1.187 224 E HN 0.654 nan 8.360 nan 0.000 0.419 225 L N 3.331 124.568 121.223 0.024 0.000 2.307 225 L HA 0.729 5.104 4.340 0.057 0.000 0.282 225 L C 0.541 177.440 176.870 0.048 0.000 1.051 225 L CA -0.713 54.154 54.840 0.044 0.000 0.804 225 L CB 1.743 43.814 42.059 0.020 0.000 1.197 225 L HN 0.593 nan 8.230 nan 0.000 0.431 226 G N 2.301 111.159 108.800 0.096 0.000 2.619 226 G HA2 0.689 4.683 3.960 0.057 0.000 0.296 226 G HA3 0.689 4.683 3.960 0.057 0.000 0.296 226 G C -2.119 172.868 174.900 0.144 0.000 1.334 226 G CA -0.436 44.741 45.100 0.128 0.000 0.934 226 G HN 0.359 nan 8.290 nan 0.000 0.476 227 L N 1.207 122.515 121.223 0.142 0.000 2.476 227 L HA 0.801 5.175 4.340 0.057 0.000 0.269 227 L C -0.249 176.766 176.870 0.241 0.000 0.965 227 L CA -0.633 54.295 54.840 0.147 0.000 0.845 227 L CB 1.926 44.029 42.059 0.072 0.000 1.259 227 L HN 0.863 nan 8.230 nan 0.000 0.403 228 S N 3.643 119.475 115.700 0.219 0.000 2.570 228 S HA 0.833 5.337 4.470 0.057 0.000 0.286 228 S C -1.380 173.336 174.600 0.194 0.000 1.099 228 S CA -0.588 57.744 58.200 0.220 0.000 0.913 228 S CB 1.813 65.093 63.200 0.133 0.000 1.085 228 S HN 0.694 nan 8.310 nan 0.000 0.480 229 Y N 1.702 122.027 120.300 0.042 0.000 2.479 229 Y HA 0.535 5.116 4.550 0.052 0.000 0.338 229 Y C -2.796 173.116 175.900 0.020 0.000 1.055 229 Y CA -1.841 56.269 58.100 0.016 0.000 1.023 229 Y CB 2.476 40.946 38.460 0.017 0.000 1.287 229 Y HN 0.605 nan 8.280 nan 0.000 0.447 230 P HA 0.138 nan 4.420 nan 0.000 0.267 230 P C 0.403 177.672 177.300 -0.051 0.000 1.205 230 P CA 0.446 63.415 63.100 -0.219 0.000 0.765 230 P CB 1.051 32.560 31.700 -0.319 0.000 0.828 231 I N 1.132 121.720 120.570 0.029 0.000 3.462 231 I HA 0.099 4.303 4.170 0.057 0.000 0.290 231 I C 1.205 177.335 176.117 0.022 0.000 1.236 231 I CA 0.259 61.597 61.300 0.063 0.000 1.418 231 I CB -0.260 37.785 38.000 0.075 0.000 1.102 231 I HN 0.364 nan 8.210 nan 0.000 0.441 232 T N -2.056 112.495 114.554 -0.005 0.000 2.647 232 T HA 0.347 4.731 4.350 0.057 0.000 0.295 232 T C 0.324 174.985 174.700 -0.064 0.000 1.126 232 T CA -0.783 61.303 62.100 -0.025 0.000 1.040 232 T CB 1.601 70.468 68.868 -0.001 0.000 1.472 232 T HN -0.115 nan 8.240 nan 0.000 0.500 233 K N 0.020 120.354 120.400 -0.110 0.000 2.366 233 K HA 0.080 4.434 4.320 0.057 0.000 0.198 233 K C 1.067 177.513 176.600 -0.257 0.000 1.044 233 K CA 1.254 57.411 56.287 -0.217 0.000 0.973 233 K CB -0.420 31.890 32.500 -0.315 0.000 0.767 233 K HN 0.808 nan 8.250 nan 0.000 0.475 234 H N -0.759 118.300 119.070 -0.018 0.000 3.233 234 H HA 0.235 4.824 4.556 0.056 0.000 0.263 234 H C -0.697 174.630 175.328 -0.003 0.000 1.168 234 H CA -0.393 55.649 56.048 -0.011 0.000 1.159 234 H CB 1.320 31.078 29.762 -0.006 0.000 1.593 234 H HN -0.208 nan 8.280 nan 0.000 0.580 235 V N 1.798 121.772 119.914 0.100 0.000 2.540 235 V HA 0.450 4.604 4.120 0.057 0.000 0.302 235 V C -0.280 175.845 176.094 0.051 0.000 1.035 235 V CA -0.829 61.516 62.300 0.075 0.000 0.873 235 V CB 2.077 33.942 31.823 0.069 0.000 0.992 235 V HN 0.231 nan 8.190 nan 0.000 0.428 236 R N 3.620 124.156 120.500 0.060 0.000 2.686 236 R HA 0.663 5.037 4.340 0.057 0.000 0.286 236 R C -1.193 175.177 176.300 0.117 0.000 0.969 236 R CA -0.870 55.267 56.100 0.062 0.000 0.898 236 R CB 2.356 32.672 30.300 0.026 0.000 1.183 236 R HN 0.558 nan 8.270 nan 0.000 0.456 237 L N 2.706 124.015 121.223 0.144 0.000 2.416 237 L HA 0.228 4.602 4.340 0.057 0.000 0.272 237 L C -0.805 176.206 176.870 0.236 0.000 1.161 237 L CA 0.057 54.999 54.840 0.169 0.000 0.845 237 L CB 0.247 42.397 42.059 0.152 0.000 1.119 237 L HN 0.535 nan 8.230 nan 0.000 0.464 238 Y N 2.186 122.514 120.300 0.048 0.000 2.433 238 Y HA 0.431 5.008 4.550 0.044 0.000 0.337 238 Y C -0.752 175.148 175.900 -0.000 0.000 1.026 238 Y CA -0.929 57.179 58.100 0.013 0.000 1.037 238 Y CB 1.997 40.449 38.460 -0.012 0.000 1.245 238 Y HN 0.459 nan 8.280 nan 0.000 0.443 239 T N 6.422 120.734 114.554 -0.403 0.000 2.841 239 T HA 0.433 4.817 4.350 0.057 0.000 0.283 239 T C -1.417 172.857 174.700 -0.710 0.000 1.000 239 T CA -0.688 61.146 62.100 -0.443 0.000 0.977 239 T CB 1.590 70.356 68.868 -0.169 0.000 0.979 239 T HN 0.645 nan 8.240 nan 0.000 0.446 240 Q N 2.145 121.597 119.800 -0.580 0.000 2.347 240 Q HA 0.691 5.065 4.340 0.057 0.000 0.271 240 Q C -1.967 173.946 176.000 -0.146 0.000 1.064 240 Q CA -0.720 54.831 55.803 -0.420 0.000 0.800 240 Q CB 1.884 30.320 28.738 -0.504 0.000 1.304 240 Q HN 0.474 nan 8.270 nan 0.000 0.438 241 V N 3.937 123.820 119.914 -0.052 0.000 2.483 241 V HA 0.373 4.527 4.120 0.057 0.000 0.297 241 V C -1.335 174.802 176.094 0.071 0.000 1.027 241 V CA -0.744 61.564 62.300 0.013 0.000 0.855 241 V CB 1.350 33.168 31.823 -0.009 0.000 0.995 241 V HN 0.743 nan 8.190 nan 0.000 0.424 242 Y N 3.060 123.375 120.300 0.026 0.000 2.377 242 Y HA 0.736 5.341 4.550 0.092 0.000 0.339 242 Y C 0.137 176.058 175.900 0.035 0.000 1.011 242 Y CA -0.116 58.018 58.100 0.056 0.000 1.093 242 Y CB 2.081 40.600 38.460 0.099 0.000 1.201 242 Y HN 0.614 nan 8.280 nan 0.000 0.455 243 S N 3.643 119.159 115.700 -0.308 0.000 2.572 243 S HA 0.799 5.303 4.470 0.057 0.000 0.274 243 S C -0.429 174.078 174.600 -0.154 0.000 1.150 243 S CA 0.321 58.459 58.200 -0.102 0.000 0.944 243 S CB 0.830 63.983 63.200 -0.078 0.000 1.071 243 S HN 1.556 nan 8.310 nan 0.000 0.479 244 G N 3.046 111.849 108.800 0.004 0.000 2.306 244 G HA2 0.004 3.998 3.960 0.057 0.000 0.262 244 G HA3 0.004 3.998 3.960 0.057 0.000 0.262 244 G C -1.902 173.047 174.900 0.081 0.000 1.263 244 G CA -0.732 44.395 45.100 0.046 0.000 1.088 244 G HN 0.667 nan 8.290 nan 0.000 0.489 245 Y N 0.561 120.995 120.300 0.223 0.000 2.403 245 Y HA 0.489 5.070 4.550 0.052 0.000 0.323 245 Y C 1.391 177.428 175.900 0.229 0.000 1.226 245 Y CA 0.891 59.099 58.100 0.180 0.000 1.235 245 Y CB 1.673 40.250 38.460 0.195 0.000 1.248 245 Y HN 2.109 nan 8.280 nan 0.000 0.489 246 G N 1.222 110.174 108.800 0.252 0.000 2.225 246 G HA2 -0.301 3.694 3.960 0.057 0.000 0.264 246 G HA3 -0.301 3.694 3.960 0.057 0.000 0.264 246 G C 0.922 175.875 174.900 0.088 0.000 1.060 246 G CA 0.503 45.702 45.100 0.165 0.000 0.833 246 G HN 0.764 nan 8.290 nan 0.000 0.498 247 E N -0.241 119.878 120.200 -0.136 0.000 2.106 247 E HA 0.016 4.400 4.350 0.057 0.000 0.192 247 E C 1.430 177.841 176.600 -0.315 0.000 0.984 247 E CA 1.445 57.509 56.400 -0.559 0.000 0.806 247 E CB 0.006 29.206 29.700 -0.834 0.000 0.750 247 E HN 0.924 nan 8.360 nan 0.000 0.458 248 S N -1.936 113.534 115.700 -0.383 0.000 2.618 248 S HA 0.293 4.798 4.470 0.057 0.000 0.277 248 S C 0.864 175.328 174.600 -0.226 0.000 1.138 248 S CA -0.874 57.071 58.200 -0.426 0.000 0.844 248 S CB 0.968 63.513 63.200 -1.093 0.000 1.127 248 S HN 0.118 nan 8.310 nan 0.000 0.474 249 L N 0.496 121.630 121.223 -0.149 0.000 2.042 249 L HA -0.036 4.338 4.340 0.057 0.000 0.210 249 L C 2.299 179.138 176.870 -0.051 0.000 1.076 249 L CA 1.206 55.981 54.840 -0.108 0.000 0.749 249 L CB -0.527 41.475 42.059 -0.095 0.000 0.893 249 L HN 0.741 nan 8.230 nan 0.000 0.432 250 I N -0.225 120.273 120.570 -0.119 0.000 2.756 250 I HA -0.202 4.002 4.170 0.057 0.000 0.262 250 I C 0.738 176.744 176.117 -0.185 0.000 1.225 250 I CA 1.448 62.673 61.300 -0.125 0.000 1.472 250 I CB -0.201 37.700 38.000 -0.166 0.000 1.094 250 I HN 0.166 nan 8.210 nan 0.000 0.454 251 D N -1.683 118.590 120.400 -0.211 0.000 2.593 251 D HA 0.034 4.708 4.640 0.057 0.000 0.241 251 D C 1.371 177.590 176.300 -0.134 0.000 1.257 251 D CA -0.050 53.827 54.000 -0.204 0.000 0.828 251 D CB -0.132 40.526 40.800 -0.237 0.000 1.049 251 D HN 0.441 nan 8.370 nan 0.000 0.490 252 Y N 1.359 121.516 120.300 -0.238 0.000 2.224 252 Y HA -0.116 4.467 4.550 0.055 0.000 0.289 252 Y C 1.012 176.664 175.900 -0.412 0.000 1.146 252 Y CA 1.312 59.256 58.100 -0.259 0.000 1.182 252 Y CB -0.923 37.338 38.460 -0.331 0.000 0.983 252 Y HN -0.023 nan 8.280 nan 0.000 0.524 253 N N -1.269 116.580 118.700 -1.418 0.000 2.321 253 N HA 0.133 4.907 4.740 0.057 0.000 0.242 253 N C -0.908 174.277 175.510 -0.541 0.000 1.141 253 N CA -0.496 51.521 53.050 -1.721 0.000 0.864 253 N CB -0.066 37.213 38.487 -2.014 0.000 1.100 253 N HN 0.260 nan 8.380 nan 0.000 0.510 254 F N 1.283 120.998 119.950 -0.393 0.000 2.529 254 F HA 0.450 5.010 4.527 0.056 0.000 0.320 254 F C -1.121 174.401 175.800 -0.465 0.000 1.118 254 F CA -1.222 56.586 58.000 -0.320 0.000 0.915 254 F CB 1.650 40.462 39.000 -0.314 0.000 1.161 254 F HN -0.082 nan 8.300 nan 0.000 0.445 255 N N 5.029 122.973 118.700 -1.261 0.000 2.438 255 N HA 0.418 5.192 4.740 0.057 0.000 0.282 255 N C -1.579 173.429 175.510 -0.836 0.000 1.037 255 N CA -0.192 52.151 53.050 -1.177 0.000 0.942 255 N CB 1.026 38.767 38.487 -1.243 0.000 1.136 255 N HN 0.745 nan 8.380 nan 0.000 0.481 256 Q N 0.571 120.159 119.800 -0.354 0.000 2.534 256 Q HA 0.482 4.856 4.340 0.057 0.000 0.290 256 Q C -1.509 174.490 176.000 -0.001 0.000 0.991 256 Q CA -0.969 54.760 55.803 -0.124 0.000 0.783 256 Q CB 1.020 29.813 28.738 0.091 0.000 1.470 256 Q HN 0.357 nan 8.270 nan 0.000 0.406 257 T N 1.309 115.876 114.554 0.021 0.000 2.792 257 T HA 0.575 4.959 4.350 0.057 0.000 0.280 257 T C -1.068 173.682 174.700 0.084 0.000 0.990 257 T CA -0.597 61.539 62.100 0.060 0.000 0.960 257 T CB 1.189 70.065 68.868 0.013 0.000 0.939 257 T HN 0.489 nan 8.240 nan 0.000 0.439 258 R N 2.306 122.887 120.500 0.135 0.000 2.561 258 R HA 0.764 5.138 4.340 0.057 0.000 0.297 258 R C -1.547 174.808 176.300 0.092 0.000 0.969 258 R CA -0.636 55.533 56.100 0.115 0.000 0.879 258 R CB 1.629 32.019 30.300 0.151 0.000 1.178 258 R HN 0.471 nan 8.270 nan 0.000 0.445 259 V N 3.476 123.418 119.914 0.047 0.000 2.680 259 V HA 0.942 5.096 4.120 0.057 0.000 0.309 259 V C -0.773 175.321 176.094 0.000 0.000 1.052 259 V CA -0.145 62.165 62.300 0.016 0.000 0.908 259 V CB 1.779 33.606 31.823 0.007 0.000 1.001 259 V HN 0.934 nan 8.190 nan 0.000 0.431 260 G N 4.143 112.921 108.800 -0.037 0.000 2.718 260 G HA2 0.662 4.656 3.960 0.057 0.000 0.295 260 G HA3 0.662 4.656 3.960 0.057 0.000 0.295 260 G C -2.033 172.817 174.900 -0.083 0.000 1.421 260 G CA -0.483 44.595 45.100 -0.036 0.000 0.902 260 G HN 0.928 nan 8.290 nan 0.000 0.501 261 V N 0.076 119.986 119.914 -0.006 0.000 2.841 261 V HA 1.007 5.161 4.120 0.057 0.000 0.310 261 V C 0.658 176.796 176.094 0.074 0.000 1.090 261 V CA 0.611 62.905 62.300 -0.010 0.000 0.930 261 V CB 1.519 33.353 31.823 0.017 0.000 1.014 261 V HN 1.706 nan 8.190 nan 0.000 0.425 262 G N 2.346 111.203 108.800 0.094 0.000 2.539 262 G HA2 0.552 4.546 3.960 0.057 0.000 0.138 262 G HA3 0.552 4.546 3.960 0.057 0.000 0.138 262 G C -1.069 173.946 174.900 0.192 0.000 1.148 262 G CA 0.358 45.552 45.100 0.157 0.000 1.057 262 G HN 1.406 nan 8.290 nan 0.000 0.511 263 V N -1.887 118.163 119.914 0.227 0.000 3.046 263 V HA 0.937 5.091 4.120 0.057 0.000 0.316 263 V C -0.263 175.971 176.094 0.234 0.000 1.104 263 V CA -0.810 61.613 62.300 0.204 0.000 1.006 263 V CB 1.913 33.819 31.823 0.139 0.000 1.058 263 V HN 1.250 nan 8.190 nan 0.000 0.440 264 M N 1.766 121.457 119.600 0.150 0.000 2.421 264 M HA 0.538 5.053 4.480 0.057 0.000 0.287 264 M C -1.127 175.206 176.300 0.055 0.000 1.183 264 M CA -0.675 54.673 55.300 0.081 0.000 0.916 264 M CB 2.379 34.921 32.600 -0.097 0.000 1.701 264 M HN 0.748 nan 8.290 nan 0.000 0.470 265 L N 1.720 122.971 121.223 0.047 0.000 2.116 265 L HA 0.174 4.548 4.340 0.057 0.000 0.200 265 L C 0.729 177.622 176.870 0.038 0.000 1.084 265 L CA 0.316 55.182 54.840 0.043 0.000 0.766 265 L CB -0.312 41.760 42.059 0.022 0.000 0.930 265 L HN 0.749 nan 8.230 nan 0.000 0.453 266 N N -0.564 118.149 118.700 0.022 0.000 2.284 266 N HA 0.206 4.980 4.740 0.057 0.000 0.300 266 N C -1.286 174.216 175.510 -0.013 0.000 1.047 266 N CA -0.486 52.577 53.050 0.021 0.000 0.821 266 N CB 2.593 41.103 38.487 0.038 0.000 1.337 266 N HN -0.068 nan 8.380 nan 0.000 0.482 267 D N 0.596 120.985 120.400 -0.019 0.000 2.539 267 D HA 0.260 4.935 4.640 0.057 0.000 0.280 267 D C 1.407 177.740 176.300 0.054 0.000 1.208 267 D CA -0.685 53.295 54.000 -0.034 0.000 1.088 267 D CB 1.370 42.135 40.800 -0.059 0.000 1.149 267 D HN 0.257 nan 8.370 nan 0.000 0.596 268 L N -0.114 121.170 121.223 0.103 0.000 2.043 268 L HA -0.062 4.312 4.340 0.057 0.000 0.212 268 L C 0.514 177.556 176.870 0.287 0.000 1.075 268 L CA 1.771 56.698 54.840 0.145 0.000 0.752 268 L CB -0.484 41.653 42.059 0.131 0.000 0.891 268 L HN 0.434 nan 8.230 nan 0.000 0.432 269 F N 0.000 119.946 119.950 -0.007 0.000 2.286 269 F HA 0.000 4.556 4.527 0.049 0.000 0.279 269 F CA 0.000 58.032 58.000 0.053 0.000 1.383 269 F CB 0.000 39.056 39.000 0.094 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574