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 3g75_1_B DATA FIRST_RESID 24 DATA SEQUENCE GLEAVRKRPG MYIGSTSERG LHHLVWEIVD NSIDEALAGY ANQIEVVIEK DATA SEQUENCE DNWIKVTDNG RGIPVDIQEK MGRPAVEVIL TXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXSSVVNA LSQDLEVYVH RNETIYHQAY KKGVPQFDLK EVGTTDKTGT DATA SEQUENCE VIRFKADGEI FTETTVYNYE TLQQRIRELA FLNKGIQITL RDERDEENVR DATA SEQUENCE EDSYHYE 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 24 G C 0.000 174.857 174.900 -0.072 0.000 0.946 24 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 25 L N 0.957 122.133 121.223 -0.079 0.000 2.240 25 L HA 0.174 4.530 4.340 0.027 0.000 0.211 25 L C 2.827 179.649 176.870 -0.081 0.000 1.106 25 L CA 2.094 56.872 54.840 -0.103 0.000 0.793 25 L CB -1.430 40.573 42.059 -0.093 0.000 0.927 25 L HN 0.505 nan 8.230 nan 0.000 0.446 26 E N 0.753 120.923 120.200 -0.049 0.000 2.110 26 E HA -0.148 4.219 4.350 0.027 0.000 0.193 26 E C 2.370 178.958 176.600 -0.019 0.000 0.988 26 E CA 1.398 57.779 56.400 -0.032 0.000 0.804 26 E CB -0.584 29.105 29.700 -0.019 0.000 0.745 26 E HN 0.494 nan 8.360 nan 0.000 0.458 27 A N 0.300 123.115 122.820 -0.008 0.000 1.978 27 A HA 0.027 4.363 4.320 0.027 0.000 0.220 27 A C 2.665 180.295 177.584 0.077 0.000 1.170 27 A CA 1.806 53.872 52.037 0.049 0.000 0.636 27 A CB -0.347 18.704 19.000 0.084 0.000 0.810 27 A HN 0.482 nan 8.150 nan 0.000 0.448 28 V N -0.531 119.339 119.914 -0.075 0.000 2.535 28 V HA -0.119 4.017 4.120 0.027 0.000 0.246 28 V C 2.332 178.388 176.094 -0.065 0.000 1.045 28 V CA 1.694 63.875 62.300 -0.198 0.000 1.058 28 V CB -0.695 30.877 31.823 -0.418 0.000 0.689 28 V HN 0.497 nan 8.190 nan 0.000 0.461 29 R N -0.074 120.389 120.500 -0.062 0.000 2.299 29 R HA 0.032 4.388 4.340 0.027 0.000 0.197 29 R C 1.994 178.274 176.300 -0.033 0.000 0.971 29 R CA 0.508 56.574 56.100 -0.056 0.000 1.030 29 R CB -0.004 30.261 30.300 -0.058 0.000 0.932 29 R HN 0.507 nan 8.270 nan 0.000 0.477 30 K N -0.092 120.307 120.400 -0.001 0.000 2.244 30 K HA 0.095 4.431 4.320 0.027 0.000 0.200 30 K C 0.576 177.185 176.600 0.015 0.000 1.052 30 K CA 0.651 56.941 56.287 0.004 0.000 0.980 30 K CB 0.506 33.014 32.500 0.014 0.000 0.838 30 K HN -0.112 nan 8.250 nan 0.000 0.481 31 R N 0.863 121.399 120.500 0.060 0.000 2.644 31 R HA 0.140 4.497 4.340 0.027 0.000 0.271 31 R C -2.289 174.081 176.300 0.117 0.000 1.687 31 R CA -1.151 54.981 56.100 0.054 0.000 1.655 31 R CB 1.146 31.464 30.300 0.030 0.000 1.285 31 R HN 0.021 nan 8.270 nan 0.000 0.643 32 P HA -0.120 nan 4.420 nan 0.000 0.216 32 P C 1.396 178.751 177.300 0.093 0.000 1.153 32 P CA 1.235 64.394 63.100 0.097 0.000 0.844 32 P CB 0.307 31.986 31.700 -0.034 0.000 0.787 33 G N 0.318 109.131 108.800 0.022 0.000 2.507 33 G HA2 -0.273 3.704 3.960 0.027 0.000 0.221 33 G HA3 -0.273 3.704 3.960 0.027 0.000 0.221 33 G C 1.569 176.459 174.900 -0.017 0.000 1.119 33 G CA 0.952 46.053 45.100 0.001 0.000 0.751 33 G HN 0.122 nan 8.290 nan 0.000 0.574 34 M N -0.739 118.838 119.600 -0.039 0.000 2.117 34 M HA -0.005 4.491 4.480 0.027 0.000 0.262 34 M C 2.276 178.444 176.300 -0.220 0.000 1.065 34 M CA 1.292 56.485 55.300 -0.177 0.000 1.114 34 M CB -0.824 31.585 32.600 -0.319 0.000 1.361 34 M HN 0.423 nan 8.290 nan 0.000 0.408 35 Y N -1.477 118.815 120.300 -0.013 0.000 2.389 35 Y HA 0.132 4.693 4.550 0.018 0.000 0.292 35 Y C 2.269 178.175 175.900 0.010 0.000 1.117 35 Y CA 0.600 58.703 58.100 0.006 0.000 1.195 35 Y CB 0.179 38.646 38.460 0.012 0.000 1.076 35 Y HN 0.090 nan 8.280 nan 0.000 0.548 36 I N -1.157 119.512 120.570 0.164 0.000 3.790 36 I HA 0.295 4.482 4.170 0.027 0.000 0.305 36 I C 0.407 176.504 176.117 -0.032 0.000 1.253 36 I CA 0.500 61.857 61.300 0.095 0.000 1.355 36 I CB 0.340 38.433 38.000 0.154 0.000 1.137 36 I HN 0.227 nan 8.210 nan 0.000 0.435 37 G N 2.811 111.601 108.800 -0.016 0.000 3.273 37 G HA2 -0.178 3.799 3.960 0.027 0.000 0.325 37 G HA3 -0.178 3.799 3.960 0.027 0.000 0.325 37 G C 0.101 175.004 174.900 0.005 0.000 0.960 37 G CA 0.175 45.256 45.100 -0.032 0.000 0.808 37 G HN 1.220 nan 8.290 nan 0.000 0.387 38 S N -0.544 115.159 115.700 0.005 0.000 3.535 38 S HA 0.065 4.552 4.470 0.027 0.000 0.851 38 S C 0.833 175.453 174.600 0.032 0.000 1.248 38 S CA 1.286 59.494 58.200 0.013 0.000 0.856 38 S CB -1.063 62.154 63.200 0.029 0.000 0.517 38 S HN 2.620 nan 8.310 nan 0.000 0.312 39 T N -1.760 112.785 114.554 -0.014 0.000 3.260 39 T HA 0.556 4.922 4.350 0.027 0.000 0.254 39 T C 0.799 175.584 174.700 0.142 0.000 0.951 39 T CA 0.134 62.215 62.100 -0.031 0.000 0.918 39 T CB -0.739 67.893 68.868 -0.393 0.000 1.098 39 T HN 1.393 nan 8.240 nan 0.000 0.563 40 S N 0.531 116.316 115.700 0.141 0.000 2.495 40 S HA 0.345 4.831 4.470 0.027 0.000 0.273 40 S C 1.292 175.981 174.600 0.149 0.000 1.156 40 S CA -0.425 57.851 58.200 0.126 0.000 1.032 40 S CB 0.684 63.935 63.200 0.085 0.000 1.160 40 S HN 0.316 nan 8.310 nan 0.000 0.489 41 E N 0.123 120.394 120.200 0.119 0.000 2.204 41 E HA -0.114 4.252 4.350 0.027 0.000 0.194 41 E C 2.124 178.872 176.600 0.246 0.000 0.989 41 E CA 0.811 57.295 56.400 0.141 0.000 0.824 41 E CB -0.105 29.684 29.700 0.148 0.000 0.756 41 E HN 0.546 nan 8.360 nan 0.000 0.477 42 R N -0.418 120.206 120.500 0.208 0.000 2.073 42 R HA 0.022 4.378 4.340 0.027 0.000 0.229 42 R C 2.134 178.600 176.300 0.278 0.000 1.120 42 R CA 1.814 58.056 56.100 0.236 0.000 0.967 42 R CB -0.910 29.476 30.300 0.143 0.000 0.862 42 R HN 0.255 nan 8.270 nan 0.000 0.436 43 G N 0.178 109.118 108.800 0.235 0.000 2.408 43 G HA2 -0.180 3.797 3.960 0.027 0.000 0.215 43 G HA3 -0.180 3.797 3.960 0.027 0.000 0.215 43 G C 1.306 176.371 174.900 0.275 0.000 1.156 43 G CA 0.531 45.798 45.100 0.278 0.000 0.793 43 G HN 0.327 nan 8.290 nan 0.000 0.535 44 L N 0.354 121.641 121.223 0.107 0.000 2.043 44 L HA -0.149 4.208 4.340 0.027 0.000 0.212 44 L C 2.570 179.371 176.870 -0.114 0.000 1.075 44 L CA 2.242 56.901 54.840 -0.300 0.000 0.752 44 L CB -0.587 41.103 42.059 -0.616 0.000 0.891 44 L HN 0.387 nan 8.230 nan 0.000 0.432 45 H N -3.102 116.057 119.070 0.148 0.000 2.436 45 H HA -0.112 4.459 4.556 0.024 0.000 0.294 45 H C 2.038 177.376 175.328 0.016 0.000 1.048 45 H CA 1.291 57.430 56.048 0.151 0.000 1.353 45 H CB -0.048 29.882 29.762 0.280 0.000 1.414 45 H HN 0.496 nan 8.280 nan 0.000 0.536 46 H N 0.574 119.826 119.070 0.304 0.000 2.422 46 H HA -0.102 4.473 4.556 0.032 0.000 0.298 46 H C 1.881 177.299 175.328 0.150 0.000 1.098 46 H CA 1.146 57.424 56.048 0.383 0.000 1.315 46 H CB -0.206 29.747 29.762 0.319 0.000 1.382 46 H HN 0.242 nan 8.280 nan 0.000 0.523 47 L N -0.792 120.504 121.223 0.122 0.000 2.013 47 L HA -0.227 4.129 4.340 0.027 0.000 0.212 47 L C 2.418 179.221 176.870 -0.111 0.000 1.073 47 L CA 1.367 56.196 54.840 -0.019 0.000 0.753 47 L CB -0.592 41.477 42.059 0.016 0.000 0.890 47 L HN 0.222 nan 8.230 nan 0.000 0.432 48 V N -1.348 118.466 119.914 -0.167 0.000 2.407 48 V HA -0.281 3.856 4.120 0.027 0.000 0.248 48 V C 2.076 177.928 176.094 -0.403 0.000 1.055 48 V CA 1.967 64.071 62.300 -0.325 0.000 1.049 48 V CB -0.751 30.654 31.823 -0.697 0.000 0.662 48 V HN 0.514 nan 8.190 nan 0.000 0.455 49 W N -0.286 120.993 121.300 -0.035 0.000 2.425 49 W HA -0.053 4.610 4.660 0.004 0.000 0.277 49 W C 2.466 178.901 176.519 -0.140 0.000 1.231 49 W CA 0.370 57.653 57.345 -0.104 0.000 1.248 49 W CB -0.152 29.206 29.460 -0.171 0.000 1.117 49 W HN 0.138 nan 8.180 nan 0.000 0.568 50 E N 0.264 120.441 120.200 -0.039 0.000 2.208 50 E HA -0.127 4.240 4.350 0.027 0.000 0.193 50 E C 2.018 178.598 176.600 -0.034 0.000 0.988 50 E CA 0.887 57.253 56.400 -0.057 0.000 0.828 50 E CB -0.135 29.505 29.700 -0.099 0.000 0.763 50 E HN 0.343 nan 8.360 nan 0.000 0.478 51 I N 0.071 120.618 120.570 -0.038 0.000 2.400 51 I HA -0.127 4.060 4.170 0.027 0.000 0.248 51 I C 2.382 178.523 176.117 0.040 0.000 1.109 51 I CA 0.566 61.864 61.300 -0.002 0.000 1.425 51 I CB -0.960 37.061 38.000 0.036 0.000 1.094 51 I HN -0.082 nan 8.210 nan 0.000 0.425 52 V N 1.258 121.210 119.914 0.062 0.000 2.427 52 V HA -0.225 3.912 4.120 0.027 0.000 0.248 52 V C 2.171 178.329 176.094 0.107 0.000 1.051 52 V CA 1.650 64.010 62.300 0.100 0.000 1.048 52 V CB -0.638 31.285 31.823 0.168 0.000 0.666 52 V HN 0.336 nan 8.190 nan 0.000 0.456 53 D N 0.410 120.878 120.400 0.113 0.000 2.182 53 D HA -0.157 4.499 4.640 0.027 0.000 0.201 53 D C 1.975 178.308 176.300 0.055 0.000 0.986 53 D CA 1.147 55.195 54.000 0.080 0.000 0.847 53 D CB -0.256 40.584 40.800 0.067 0.000 0.942 53 D HN 0.413 nan 8.370 nan 0.000 0.467 54 N N 0.395 119.123 118.700 0.047 0.000 2.142 54 N HA -0.074 4.682 4.740 0.027 0.000 0.186 54 N C 1.879 177.417 175.510 0.047 0.000 1.023 54 N CA 0.596 53.669 53.050 0.039 0.000 0.852 54 N CB -0.390 38.112 38.487 0.026 0.000 0.998 54 N HN 0.002 nan 8.380 nan 0.000 0.424 55 S N 1.112 116.844 115.700 0.053 0.000 2.400 55 S HA -0.003 4.483 4.470 0.027 0.000 0.232 55 S C 2.046 176.680 174.600 0.055 0.000 1.025 55 S CA 0.645 58.878 58.200 0.055 0.000 0.993 55 S CB -0.173 63.060 63.200 0.055 0.000 0.808 55 S HN 0.309 nan 8.310 nan 0.000 0.478 56 I N 1.573 122.175 120.570 0.054 0.000 2.353 56 I HA -0.141 4.045 4.170 0.027 0.000 0.248 56 I C 1.951 178.094 176.117 0.042 0.000 1.119 56 I CA 0.943 62.270 61.300 0.046 0.000 1.417 56 I CB -0.446 37.580 38.000 0.043 0.000 1.078 56 I HN 0.161 nan 8.210 nan 0.000 0.421 57 D N 0.989 121.416 120.400 0.045 0.000 2.123 57 D HA -0.180 4.476 4.640 0.027 0.000 0.196 57 D C 2.074 178.415 176.300 0.068 0.000 0.992 57 D CA 1.113 55.141 54.000 0.047 0.000 0.833 57 D CB -0.203 40.624 40.800 0.045 0.000 0.954 57 D HN 0.284 nan 8.370 nan 0.000 0.455 58 E N 0.771 121.020 120.200 0.083 0.000 2.118 58 E HA -0.150 4.217 4.350 0.027 0.000 0.195 58 E C 2.052 178.724 176.600 0.119 0.000 0.992 58 E CA 0.798 57.276 56.400 0.129 0.000 0.804 58 E CB -0.186 29.581 29.700 0.112 0.000 0.741 58 E HN 0.220 nan 8.360 nan 0.000 0.458 59 A N 1.045 123.906 122.820 0.069 0.000 1.858 59 A HA -0.133 4.204 4.320 0.027 0.000 0.216 59 A C 2.399 179.987 177.584 0.007 0.000 1.190 59 A CA 1.170 53.229 52.037 0.037 0.000 0.617 59 A CB -0.798 18.218 19.000 0.027 0.000 0.827 59 A HN 0.213 nan 8.150 nan 0.000 0.443 60 L N -0.606 120.623 121.223 0.010 0.000 2.191 60 L HA -0.180 4.176 4.340 0.027 0.000 0.212 60 L C 2.920 179.775 176.870 -0.024 0.000 1.103 60 L CA 0.820 55.654 54.840 -0.009 0.000 0.769 60 L CB -0.514 41.545 42.059 0.000 0.000 0.908 60 L HN 0.450 nan 8.230 nan 0.000 0.438 61 A N -0.152 122.671 122.820 0.005 0.000 2.125 61 A HA 0.073 4.410 4.320 0.027 0.000 0.219 61 A C 1.815 179.251 177.584 -0.247 0.000 1.156 61 A CA 1.190 53.224 52.037 -0.005 0.000 0.671 61 A CB -0.549 18.566 19.000 0.191 0.000 0.794 61 A HN 0.566 nan 8.150 nan 0.000 0.459 62 G N -3.432 105.222 108.800 -0.243 0.000 2.131 62 G HA2 -0.276 3.701 3.960 0.027 0.000 0.201 62 G HA3 -0.276 3.701 3.960 0.027 0.000 0.201 62 G C 0.344 174.928 174.900 -0.527 0.000 1.000 62 G CA 0.515 45.394 45.100 -0.368 0.000 0.680 62 G HN 0.540 nan 8.290 nan 0.000 0.514 63 Y N -0.165 120.143 120.300 0.014 0.000 2.609 63 Y HA 0.635 5.196 4.550 0.019 0.000 0.281 63 Y C 1.960 177.868 175.900 0.014 0.000 1.132 63 Y CA 0.619 58.728 58.100 0.015 0.000 1.264 63 Y CB 0.328 38.799 38.460 0.018 0.000 1.325 63 Y HN 0.532 nan 8.280 nan 0.000 0.514 64 A N 1.183 124.088 122.820 0.142 0.000 2.282 64 A HA 0.443 4.779 4.320 0.027 0.000 0.319 64 A C 0.161 177.767 177.584 0.037 0.000 1.121 64 A CA -0.133 51.953 52.037 0.082 0.000 0.836 64 A CB 0.030 19.076 19.000 0.076 0.000 1.146 64 A HN 0.603 nan 8.150 nan 0.000 0.494 65 N N -0.508 118.203 118.700 0.019 0.000 2.193 65 N HA 0.163 4.919 4.740 0.027 0.000 0.236 65 N C -0.953 174.534 175.510 -0.039 0.000 1.347 65 N CA -0.284 52.762 53.050 -0.006 0.000 0.812 65 N CB 0.554 39.039 38.487 -0.002 0.000 1.297 65 N HN 0.629 nan 8.380 nan 0.000 0.499 66 Q N 1.066 120.853 119.800 -0.022 0.000 2.340 66 Q HA 0.571 4.927 4.340 0.027 0.000 0.276 66 Q C -1.605 174.389 176.000 -0.010 0.000 1.048 66 Q CA -0.508 55.274 55.803 -0.036 0.000 0.832 66 Q CB 3.024 31.739 28.738 -0.039 0.000 1.373 66 Q HN 0.200 nan 8.270 nan 0.000 0.409 67 I N 1.071 121.638 120.570 -0.005 0.000 2.680 67 I HA 0.343 4.529 4.170 0.027 0.000 0.291 67 I C -1.131 174.996 176.117 0.017 0.000 1.244 67 I CA -0.476 60.833 61.300 0.014 0.000 1.042 67 I CB 2.500 40.519 38.000 0.033 0.000 1.277 67 I HN 0.601 nan 8.210 nan 0.000 0.423 68 E N 5.642 125.848 120.200 0.010 0.000 2.248 68 E HA 0.668 5.035 4.350 0.027 0.000 0.267 68 E C -1.915 174.684 176.600 -0.002 0.000 0.877 68 E CA -0.635 55.769 56.400 0.007 0.000 0.759 68 E CB 2.731 32.428 29.700 -0.005 0.000 1.182 68 E HN 0.362 nan 8.360 nan 0.000 0.418 69 V N 4.615 124.522 119.914 -0.011 0.000 2.378 69 V HA 0.360 4.496 4.120 0.027 0.000 0.288 69 V C -0.549 175.509 176.094 -0.059 0.000 1.016 69 V CA -0.717 61.554 62.300 -0.049 0.000 0.840 69 V CB 1.569 33.349 31.823 -0.072 0.000 0.994 69 V HN 0.501 nan 8.190 nan 0.000 0.431 70 V N 6.157 126.027 119.914 -0.074 0.000 2.495 70 V HA 0.499 4.636 4.120 0.027 0.000 0.298 70 V C -0.098 175.937 176.094 -0.099 0.000 1.031 70 V CA -0.567 61.698 62.300 -0.059 0.000 0.871 70 V CB 2.065 33.867 31.823 -0.037 0.000 0.988 70 V HN 0.704 nan 8.190 nan 0.000 0.432 71 I N 4.306 124.834 120.570 -0.069 0.000 2.294 71 I HA 0.284 4.470 4.170 0.027 0.000 0.295 71 I C 0.719 176.837 176.117 0.001 0.000 1.098 71 I CA -0.001 61.258 61.300 -0.070 0.000 1.277 71 I CB 0.150 38.143 38.000 -0.012 0.000 1.434 71 I HN 0.667 nan 8.210 nan 0.000 0.498 72 E N 4.321 124.529 120.200 0.014 0.000 2.342 72 E HA 0.312 4.678 4.350 0.027 0.000 0.257 72 E C 0.487 177.130 176.600 0.072 0.000 1.150 72 E CA -0.749 55.670 56.400 0.031 0.000 0.926 72 E CB 0.499 30.208 29.700 0.015 0.000 1.074 72 E HN 0.565 nan 8.360 nan 0.000 0.449 73 K N 1.506 121.928 120.400 0.036 0.000 2.550 73 K HA -0.104 4.233 4.320 0.027 0.000 0.280 73 K C 0.263 176.949 176.600 0.143 0.000 0.987 73 K CA 0.712 57.033 56.287 0.056 0.000 1.048 73 K CB -0.449 32.056 32.500 0.008 0.000 0.879 73 K HN 0.698 nan 8.250 nan 0.000 0.491 74 D N 0.494 120.981 120.400 0.146 0.000 3.076 74 D HA -0.205 4.452 4.640 0.027 0.000 0.218 74 D C -0.097 176.333 176.300 0.216 0.000 1.156 74 D CA 1.579 55.692 54.000 0.189 0.000 0.921 74 D CB -1.532 39.415 40.800 0.246 0.000 1.113 74 D HN 0.983 nan 8.370 nan 0.000 0.418 75 N N -2.027 116.794 118.700 0.202 0.000 2.776 75 N HA -0.233 4.523 4.740 0.027 0.000 0.249 75 N C -0.467 175.127 175.510 0.139 0.000 1.111 75 N CA 0.925 54.088 53.050 0.188 0.000 0.711 75 N CB -1.198 37.366 38.487 0.129 0.000 1.065 75 N HN 0.409 nan 8.380 nan 0.000 0.556 76 W N 0.659 121.929 121.300 -0.049 0.000 2.079 76 W HA 0.376 5.052 4.660 0.026 0.000 0.354 76 W C 0.935 177.269 176.519 -0.307 0.000 1.302 76 W CA 0.069 57.324 57.345 -0.151 0.000 1.281 76 W CB 0.309 29.710 29.460 -0.099 0.000 1.165 76 W HN -0.043 nan 8.180 nan 0.000 0.603 77 I N 1.742 122.094 120.570 -0.363 0.000 2.608 77 I HA 0.312 4.499 4.170 0.027 0.000 0.295 77 I C -0.544 175.388 176.117 -0.307 0.000 1.049 77 I CA -1.579 59.406 61.300 -0.526 0.000 1.063 77 I CB 1.711 39.107 38.000 -1.006 0.000 1.248 77 I HN 0.328 nan 8.210 nan 0.000 0.424 78 K N 4.741 125.048 120.400 -0.154 0.000 2.507 78 K HA 0.671 5.007 4.320 0.027 0.000 0.252 78 K C -1.874 174.720 176.600 -0.011 0.000 0.943 78 K CA -0.409 55.866 56.287 -0.020 0.000 0.808 78 K CB 2.030 34.534 32.500 0.006 0.000 1.142 78 K HN 0.388 nan 8.250 nan 0.000 0.426 79 V N 2.933 122.877 119.914 0.051 0.000 2.495 79 V HA 0.501 4.637 4.120 0.027 0.000 0.298 79 V C -0.527 175.600 176.094 0.056 0.000 1.031 79 V CA -0.606 61.720 62.300 0.044 0.000 0.871 79 V CB 1.880 33.743 31.823 0.067 0.000 0.988 79 V HN 0.850 nan 8.190 nan 0.000 0.432 80 T N 3.948 118.521 114.554 0.031 0.000 2.881 80 T HA 0.641 5.008 4.350 0.027 0.000 0.290 80 T C -1.017 173.691 174.700 0.013 0.000 1.000 80 T CA -0.632 61.480 62.100 0.020 0.000 0.978 80 T CB 1.656 70.519 68.868 -0.010 0.000 0.997 80 T HN 1.004 nan 8.240 nan 0.000 0.443 81 D N 0.333 120.742 120.400 0.015 0.000 2.592 81 D HA 0.338 4.995 4.640 0.027 0.000 0.263 81 D C -0.193 176.107 176.300 -0.000 0.000 1.132 81 D CA -1.065 52.942 54.000 0.012 0.000 0.996 81 D CB 0.868 41.687 40.800 0.032 0.000 1.442 81 D HN 0.520 nan 8.370 nan 0.000 0.486 82 N N -0.585 118.120 118.700 0.007 0.000 2.538 82 N HA 0.285 5.041 4.740 0.027 0.000 0.291 82 N C 0.417 175.956 175.510 0.048 0.000 1.323 82 N CA -1.003 52.052 53.050 0.008 0.000 0.934 82 N CB 0.854 39.340 38.487 -0.001 0.000 1.255 82 N HN 0.427 nan 8.380 nan 0.000 0.509 83 G N 1.251 110.087 108.800 0.060 0.000 2.580 83 G HA2 0.044 4.020 3.960 0.027 0.000 0.225 83 G HA3 0.044 4.020 3.960 0.027 0.000 0.225 83 G C 0.873 175.803 174.900 0.050 0.000 1.521 83 G CA -0.474 44.680 45.100 0.091 0.000 1.068 83 G HN 0.259 nan 8.290 nan 0.000 0.564 84 R N -0.586 119.907 120.500 -0.012 0.000 2.223 84 R HA 0.325 4.681 4.340 0.027 0.000 0.198 84 R C 1.058 177.349 176.300 -0.014 0.000 0.984 84 R CA 0.623 56.676 56.100 -0.078 0.000 1.018 84 R CB 0.047 30.192 30.300 -0.259 0.000 0.945 84 R HN 0.910 nan 8.270 nan 0.000 0.479 85 G N 1.644 110.454 108.800 0.017 0.000 2.721 85 G HA2 -0.209 3.767 3.960 0.027 0.000 0.686 85 G HA3 -0.209 3.767 3.960 0.027 0.000 0.686 85 G C -0.290 174.619 174.900 0.016 0.000 1.236 85 G CA -0.932 44.199 45.100 0.051 0.000 0.786 85 G HN 0.112 nan 8.290 nan 0.000 0.616 86 I N 2.735 123.320 120.570 0.025 0.000 2.692 86 I HA 0.202 4.388 4.170 0.027 0.000 0.284 86 I C -1.437 174.659 176.117 -0.036 0.000 1.159 86 I CA -1.472 59.826 61.300 -0.004 0.000 1.423 86 I CB 0.575 38.581 38.000 0.009 0.000 1.380 86 I HN 0.289 nan 8.210 nan 0.000 0.580 87 P HA 0.013 nan 4.420 nan 0.000 0.272 87 P C 0.398 177.625 177.300 -0.122 0.000 1.230 87 P CA -0.150 62.903 63.100 -0.079 0.000 0.788 87 P CB 0.744 32.407 31.700 -0.060 0.000 0.949 88 V N -2.560 117.248 119.914 -0.175 0.000 3.398 88 V HA 0.175 4.312 4.120 0.027 0.000 0.298 88 V C 0.121 176.114 176.094 -0.168 0.000 1.496 88 V CA -0.135 62.011 62.300 -0.256 0.000 1.044 88 V CB -0.852 30.628 31.823 -0.571 0.000 0.880 88 V HN 0.460 nan 8.190 nan 0.000 0.443 89 D N 1.281 121.616 120.400 -0.109 0.000 2.382 89 D HA 0.199 4.856 4.640 0.027 0.000 0.240 89 D C 0.186 176.454 176.300 -0.053 0.000 1.146 89 D CA -0.410 53.550 54.000 -0.067 0.000 0.897 89 D CB 0.537 41.310 40.800 -0.045 0.000 1.197 89 D HN 0.110 nan 8.370 nan 0.000 0.432 90 I N 0.958 121.506 120.570 -0.036 0.000 2.588 90 I HA 0.036 4.222 4.170 0.027 0.000 0.283 90 I C 0.591 176.695 176.117 -0.022 0.000 1.119 90 I CA 0.178 61.462 61.300 -0.026 0.000 1.419 90 I CB 0.247 38.237 38.000 -0.016 0.000 1.394 90 I HN 0.635 nan 8.210 nan 0.000 0.562 91 Q N 4.337 124.125 119.800 -0.020 0.000 2.303 91 Q HA 0.341 4.698 4.340 0.027 0.000 0.257 91 Q C 0.257 176.250 176.000 -0.012 0.000 0.941 91 Q CA -0.383 55.410 55.803 -0.017 0.000 0.931 91 Q CB 1.010 29.737 28.738 -0.018 0.000 1.215 91 Q HN 0.745 nan 8.270 nan 0.000 0.437 92 E N 2.926 123.120 120.200 -0.010 0.000 2.594 92 E HA 0.141 4.507 4.350 0.027 0.000 0.300 92 E C 0.580 177.177 176.600 -0.006 0.000 1.568 92 E CA 0.656 57.052 56.400 -0.007 0.000 1.811 92 E CB -0.339 29.358 29.700 -0.005 0.000 1.458 92 E HN 0.742 nan 8.360 nan 0.000 0.470 93 K N 0.108 120.504 120.400 -0.007 0.000 2.529 93 K HA 0.393 4.729 4.320 0.027 0.000 0.215 93 K C 1.395 177.991 176.600 -0.007 0.000 1.286 93 K CA 0.923 57.206 56.287 -0.007 0.000 0.997 93 K CB 0.073 32.568 32.500 -0.007 0.000 1.063 93 K HN 0.539 nan 8.250 nan 0.000 0.590 94 M N -4.025 115.570 119.600 -0.007 0.000 1.837 94 M HA 0.276 4.773 4.480 0.027 0.000 0.365 94 M C 1.289 177.586 176.300 -0.007 0.000 0.826 94 M CA 0.981 56.277 55.300 -0.007 0.000 1.170 94 M CB 0.311 32.907 32.600 -0.008 0.000 2.310 94 M HN 0.851 nan 8.290 nan 0.000 0.814 95 G N 2.942 111.737 108.800 -0.008 0.000 2.137 95 G HA2 -0.176 3.801 3.960 0.027 0.000 0.237 95 G HA3 -0.176 3.801 3.960 0.027 0.000 0.237 95 G C -0.422 174.472 174.900 -0.009 0.000 1.002 95 G CA 0.081 45.176 45.100 -0.008 0.000 0.702 95 G HN 0.408 nan 8.290 nan 0.000 0.515 96 R N -0.181 120.312 120.500 -0.012 0.000 2.589 96 R HA 0.532 4.888 4.340 0.027 0.000 0.293 96 R C -2.585 173.702 176.300 -0.022 0.000 0.963 96 R CA -2.380 53.712 56.100 -0.015 0.000 0.905 96 R CB 0.872 31.165 30.300 -0.012 0.000 1.144 96 R HN 0.056 nan 8.270 nan 0.000 0.459 97 P HA -0.014 nan 4.420 nan 0.000 0.267 97 P C 0.387 177.662 177.300 -0.042 0.000 1.200 97 P CA 0.241 63.313 63.100 -0.046 0.000 0.772 97 P CB 0.569 32.230 31.700 -0.064 0.000 0.855 98 A N 3.002 125.791 122.820 -0.051 0.000 1.917 98 A HA -0.210 4.126 4.320 0.027 0.000 0.219 98 A C 2.146 179.708 177.584 -0.037 0.000 1.182 98 A CA 2.299 54.310 52.037 -0.043 0.000 0.633 98 A CB -1.598 17.372 19.000 -0.049 0.000 0.819 98 A HN 0.474 nan 8.150 nan 0.000 0.448 99 V N -0.106 119.781 119.914 -0.044 0.000 2.453 99 V HA -0.208 3.929 4.120 0.027 0.000 0.247 99 V C 2.326 178.430 176.094 0.016 0.000 1.048 99 V CA 2.639 64.927 62.300 -0.020 0.000 1.049 99 V CB -0.369 31.439 31.823 -0.025 0.000 0.672 99 V HN 0.787 nan 8.190 nan 0.000 0.457 100 E N -0.431 119.780 120.200 0.020 0.000 2.085 100 E HA -0.190 4.176 4.350 0.027 0.000 0.194 100 E C 2.124 178.739 176.600 0.025 0.000 0.994 100 E CA 1.902 58.343 56.400 0.067 0.000 0.801 100 E CB -0.052 29.666 29.700 0.030 0.000 0.743 100 E HN 0.528 nan 8.360 nan 0.000 0.453 101 V N 1.079 120.988 119.914 -0.008 0.000 2.343 101 V HA -0.255 3.882 4.120 0.027 0.000 0.247 101 V C 2.324 178.390 176.094 -0.046 0.000 1.051 101 V CA 1.631 63.916 62.300 -0.025 0.000 1.036 101 V CB -0.354 31.454 31.823 -0.025 0.000 0.654 101 V HN 0.327 nan 8.190 nan 0.000 0.451 102 I N -0.847 119.696 120.570 -0.045 0.000 2.286 102 I HA -0.178 4.009 4.170 0.027 0.000 0.245 102 I C 2.278 178.333 176.117 -0.102 0.000 1.104 102 I CA 1.075 62.340 61.300 -0.059 0.000 1.397 102 I CB -0.276 37.699 38.000 -0.041 0.000 1.072 102 I HN 0.223 nan 8.210 nan 0.000 0.417 103 L N 0.537 121.684 121.223 -0.128 0.000 2.156 103 L HA -0.041 4.316 4.340 0.027 0.000 0.208 103 L C 1.694 178.334 176.870 -0.383 0.000 1.095 103 L CA 1.352 56.027 54.840 -0.276 0.000 0.770 103 L CB -1.376 40.476 42.059 -0.345 0.000 0.914 103 L HN 0.427 nan 8.230 nan 0.000 0.439 129 S N 1.082 116.675 115.700 -0.180 0.000 2.537 129 S HA 0.499 4.985 4.470 0.027 0.000 0.275 129 S C 1.463 175.944 174.600 -0.198 0.000 1.272 129 S CA -0.458 57.633 58.200 -0.181 0.000 1.050 129 S CB 1.065 64.138 63.200 -0.212 0.000 0.961 129 S HN 0.116 nan 8.310 nan 0.000 0.496 130 V N 5.518 125.324 119.914 -0.180 0.000 2.358 130 V HA -0.102 4.034 4.120 0.027 0.000 0.246 130 V C 2.325 178.316 176.094 -0.171 0.000 1.047 130 V CA 1.788 63.976 62.300 -0.188 0.000 1.035 130 V CB -0.629 31.117 31.823 -0.129 0.000 0.658 130 V HN 0.834 nan 8.190 nan 0.000 0.452 131 V N 0.788 120.576 119.914 -0.210 0.000 2.392 131 V HA -0.284 3.853 4.120 0.027 0.000 0.249 131 V C 2.403 178.324 176.094 -0.288 0.000 1.059 131 V CA 2.367 64.476 62.300 -0.319 0.000 1.051 131 V CB -0.984 30.516 31.823 -0.539 0.000 0.658 131 V HN 0.591 nan 8.190 nan 0.000 0.455 132 N N 0.565 119.107 118.700 -0.263 0.000 2.120 132 N HA -0.126 4.631 4.740 0.027 0.000 0.188 132 N C 1.794 177.203 175.510 -0.169 0.000 1.024 132 N CA 1.739 54.644 53.050 -0.242 0.000 0.852 132 N CB -0.342 37.946 38.487 -0.331 0.000 1.003 132 N HN 0.441 nan 8.380 nan 0.000 0.424 133 A N 0.400 123.122 122.820 -0.163 0.000 1.902 133 A HA -0.014 4.322 4.320 0.027 0.000 0.217 133 A C 1.796 179.335 177.584 -0.076 0.000 1.181 133 A CA 0.932 52.894 52.037 -0.125 0.000 0.623 133 A CB -0.522 18.385 19.000 -0.156 0.000 0.818 133 A HN 0.343 nan 8.150 nan 0.000 0.443 134 L N 0.282 121.473 121.223 -0.053 0.000 2.728 134 L HA 0.201 4.557 4.340 0.027 0.000 0.235 134 L C -0.315 176.618 176.870 0.105 0.000 1.197 134 L CA -0.291 54.572 54.840 0.040 0.000 0.992 134 L CB -0.114 42.014 42.059 0.114 0.000 1.263 134 L HN 0.097 nan 8.230 nan 0.000 0.484 135 S N -0.421 115.294 115.700 0.025 0.000 2.513 135 S HA 0.215 4.702 4.470 0.027 0.000 0.299 135 S C 0.722 175.328 174.600 0.011 0.000 1.087 135 S CA -0.736 57.485 58.200 0.034 0.000 1.012 135 S CB 2.156 65.367 63.200 0.019 0.000 1.044 135 S HN 0.336 nan 8.310 nan 0.000 0.485 136 Q N 1.119 120.911 119.800 -0.013 0.000 2.212 136 Q HA 0.165 4.521 4.340 0.027 0.000 0.199 136 Q C -0.556 175.447 176.000 0.005 0.000 0.950 136 Q CA 0.788 56.586 55.803 -0.007 0.000 0.863 136 Q CB 0.136 28.865 28.738 -0.015 0.000 0.944 136 Q HN 0.520 nan 8.270 nan 0.000 0.465 137 D N 0.375 120.746 120.400 -0.049 0.000 2.645 137 D HA 0.609 5.265 4.640 0.027 0.000 0.228 137 D C -1.538 174.810 176.300 0.081 0.000 1.148 137 D CA -0.560 53.472 54.000 0.053 0.000 0.860 137 D CB 2.755 43.648 40.800 0.155 0.000 1.548 137 D HN 0.138 nan 8.370 nan 0.000 0.460 138 L N 0.539 121.914 121.223 0.253 0.000 2.592 138 L HA 0.358 4.714 4.340 0.027 0.000 0.258 138 L C -1.726 175.376 176.870 0.386 0.000 0.926 138 L CA -0.348 54.693 54.840 0.335 0.000 0.885 138 L CB 2.316 44.515 42.059 0.233 0.000 1.380 138 L HN 0.301 nan 8.230 nan 0.000 0.415 139 E N 2.435 122.870 120.200 0.392 0.000 2.288 139 E HA 0.674 5.040 4.350 0.027 0.000 0.268 139 E C -1.691 175.052 176.600 0.239 0.000 0.885 139 E CA -0.741 55.833 56.400 0.290 0.000 0.767 139 E CB 3.270 33.168 29.700 0.329 0.000 1.220 139 E HN 0.355 nan 8.360 nan 0.000 0.427 140 V N 2.901 122.876 119.914 0.101 0.000 2.769 140 V HA 0.553 4.689 4.120 0.027 0.000 0.312 140 V C -1.904 174.094 176.094 -0.161 0.000 1.061 140 V CA -0.467 61.892 62.300 0.098 0.000 0.931 140 V CB 1.094 33.011 31.823 0.157 0.000 1.010 140 V HN 0.610 nan 8.190 nan 0.000 0.433 141 Y N 3.857 124.280 120.300 0.206 0.000 2.373 141 Y HA 0.669 5.234 4.550 0.025 0.000 0.336 141 Y C -0.162 175.883 175.900 0.242 0.000 0.979 141 Y CA -0.867 57.352 58.100 0.198 0.000 1.080 141 Y CB 2.256 40.798 38.460 0.137 0.000 1.190 141 Y HN 0.412 nan 8.280 nan 0.000 0.446 142 V N 3.604 123.745 119.914 0.379 0.000 2.435 142 V HA 0.323 4.460 4.120 0.027 0.000 0.290 142 V C -0.411 175.903 176.094 0.367 0.000 1.030 142 V CA -0.823 61.686 62.300 0.349 0.000 0.881 142 V CB 1.081 33.055 31.823 0.250 0.000 0.983 142 V HN 0.750 nan 8.190 nan 0.000 0.445 143 H N 5.591 124.772 119.070 0.186 0.000 2.581 143 H HA 0.696 5.268 4.556 0.027 0.000 0.308 143 H C -0.081 175.329 175.328 0.137 0.000 1.040 143 H CA -0.466 55.668 56.048 0.143 0.000 1.231 143 H CB 1.427 31.240 29.762 0.085 0.000 1.396 143 H HN 0.559 nan 8.280 nan 0.000 0.467 144 R N 2.650 123.295 120.500 0.241 0.000 2.728 144 R HA 0.041 4.398 4.340 0.027 0.000 0.259 144 R C -0.769 175.657 176.300 0.209 0.000 1.057 144 R CA -0.580 55.642 56.100 0.203 0.000 0.908 144 R CB 0.764 31.174 30.300 0.185 0.000 1.259 144 R HN 0.717 nan 8.270 nan 0.000 0.472 145 N N 2.567 121.347 118.700 0.133 0.000 2.725 145 N HA -0.203 4.553 4.740 0.027 0.000 0.249 145 N C -0.787 174.763 175.510 0.068 0.000 1.103 145 N CA 1.637 54.752 53.050 0.109 0.000 0.707 145 N CB -0.767 37.817 38.487 0.161 0.000 1.043 145 N HN 0.843 nan 8.380 nan 0.000 0.553 146 E N -3.290 116.941 120.200 0.052 0.000 3.370 146 E HA -0.186 4.180 4.350 0.027 0.000 0.291 146 E C -0.357 176.214 176.600 -0.048 0.000 0.916 146 E CA 1.873 58.282 56.400 0.014 0.000 0.981 146 E CB -1.484 28.222 29.700 0.010 0.000 1.498 146 E HN 0.658 nan 8.360 nan 0.000 0.452 147 T N -0.406 114.093 114.554 -0.093 0.000 2.924 147 T HA 0.749 5.116 4.350 0.027 0.000 0.291 147 T C 0.407 174.857 174.700 -0.418 0.000 1.045 147 T CA -0.675 61.247 62.100 -0.297 0.000 1.015 147 T CB 1.503 70.080 68.868 -0.485 0.000 1.103 147 T HN 0.050 nan 8.240 nan 0.000 0.496 148 I N 2.403 122.679 120.570 -0.490 0.000 2.355 148 I HA 0.399 4.585 4.170 0.027 0.000 0.288 148 I C -1.065 174.840 176.117 -0.353 0.000 0.999 148 I CA -0.813 60.240 61.300 -0.412 0.000 1.163 148 I CB 0.753 38.559 38.000 -0.324 0.000 1.316 148 I HN 0.580 nan 8.210 nan 0.000 0.454 149 Y N 4.416 124.734 120.300 0.030 0.000 2.457 149 Y HA 0.530 5.097 4.550 0.029 0.000 0.333 149 Y C 0.071 176.059 175.900 0.147 0.000 1.119 149 Y CA -0.669 57.480 58.100 0.082 0.000 1.143 149 Y CB 1.429 39.921 38.460 0.054 0.000 1.230 149 Y HN 0.483 nan 8.280 nan 0.000 0.469 150 H N 1.856 121.012 119.070 0.143 0.000 2.947 150 H HA 0.388 4.960 4.556 0.026 0.000 0.354 150 H C -1.784 173.519 175.328 -0.041 0.000 1.085 150 H CA -0.659 55.360 56.048 -0.049 0.000 1.253 150 H CB 1.873 31.619 29.762 -0.027 0.000 1.757 150 H HN 0.810 nan 8.280 nan 0.000 0.523 151 Q N 3.615 123.216 119.800 -0.332 0.000 2.377 151 Q HA 0.674 5.031 4.340 0.027 0.000 0.279 151 Q C -2.102 173.361 176.000 -0.896 0.000 1.049 151 Q CA -0.804 54.538 55.803 -0.769 0.000 0.825 151 Q CB 2.727 31.083 28.738 -0.636 0.000 1.401 151 Q HN 0.698 nan 8.270 nan 0.000 0.404 152 A N 2.074 124.158 122.820 -1.228 0.000 2.454 152 A HA 0.847 5.183 4.320 0.027 0.000 0.302 152 A C -2.009 175.078 177.584 -0.828 0.000 1.079 152 A CA -0.399 51.197 52.037 -0.735 0.000 0.731 152 A CB 1.031 19.880 19.000 -0.251 0.000 1.299 152 A HN 0.614 nan 8.150 nan 0.000 0.413 153 Y N -0.048 120.183 120.300 -0.115 0.000 2.545 153 Y HA 0.650 5.220 4.550 0.033 0.000 0.348 153 Y C -0.037 175.853 175.900 -0.017 0.000 1.002 153 Y CA -0.936 57.112 58.100 -0.087 0.000 1.039 153 Y CB 2.131 40.541 38.460 -0.084 0.000 1.271 153 Y HN 0.554 nan 8.280 nan 0.000 0.467 154 K N 1.094 121.580 120.400 0.144 0.000 2.426 154 K HA 0.359 4.696 4.320 0.027 0.000 0.254 154 K C -0.763 175.873 176.600 0.060 0.000 0.936 154 K CA -1.110 55.233 56.287 0.094 0.000 0.801 154 K CB 1.737 34.282 32.500 0.074 0.000 1.139 154 K HN 0.595 nan 8.250 nan 0.000 0.424 155 K N 1.122 121.542 120.400 0.035 0.000 3.078 155 K HA -0.290 4.047 4.320 0.027 0.000 0.261 155 K C 0.621 177.214 176.600 -0.012 0.000 0.947 155 K CA 0.782 57.071 56.287 0.003 0.000 0.702 155 K CB -1.529 30.972 32.500 0.002 0.000 1.318 155 K HN 1.196 nan 8.250 nan 0.000 0.473 156 G N -1.562 107.231 108.800 -0.012 0.000 2.162 156 G HA2 -0.315 3.662 3.960 0.027 0.000 0.260 156 G HA3 -0.315 3.662 3.960 0.027 0.000 0.260 156 G C 0.123 175.027 174.900 0.007 0.000 0.976 156 G CA 0.129 45.186 45.100 -0.072 0.000 0.655 156 G HN 0.279 nan 8.290 nan 0.000 0.533 157 V N 2.209 122.167 119.914 0.074 0.000 2.350 157 V HA 0.411 4.548 4.120 0.027 0.000 0.276 157 V C -1.652 174.507 176.094 0.110 0.000 1.028 157 V CA -1.681 60.665 62.300 0.076 0.000 0.860 157 V CB 1.595 33.438 31.823 0.035 0.000 0.990 157 V HN 0.080 nan 8.190 nan 0.000 0.453 158 P HA 0.053 nan 4.420 nan 0.000 0.264 158 P C 0.313 177.515 177.300 -0.162 0.000 1.183 158 P CA 0.179 63.235 63.100 -0.072 0.000 0.763 158 P CB 0.495 32.156 31.700 -0.064 0.000 0.807 159 Q N 1.827 121.424 119.800 -0.339 0.000 2.384 159 Q HA 0.205 4.561 4.340 0.027 0.000 0.207 159 Q C 0.171 176.175 176.000 0.006 0.000 0.904 159 Q CA 0.704 56.422 55.803 -0.141 0.000 0.933 159 Q CB 0.134 28.836 28.738 -0.059 0.000 1.077 159 Q HN 0.626 nan 8.270 nan 0.000 0.522 160 F N -2.777 117.086 119.950 -0.146 0.000 2.765 160 F HA 0.346 4.891 4.527 0.030 0.000 0.313 160 F C -1.390 174.330 175.800 -0.133 0.000 1.136 160 F CA -1.779 56.150 58.000 -0.119 0.000 0.952 160 F CB 0.326 39.256 39.000 -0.118 0.000 1.268 160 F HN -0.354 nan 8.300 nan 0.000 0.441 161 D N 2.393 122.861 120.400 0.114 0.000 2.525 161 D HA 0.111 4.767 4.640 0.027 0.000 0.235 161 D C 0.103 176.455 176.300 0.085 0.000 1.137 161 D CA 0.314 54.340 54.000 0.043 0.000 0.868 161 D CB 0.924 41.761 40.800 0.060 0.000 1.180 161 D HN 0.793 nan 8.370 nan 0.000 0.465 162 L N 2.813 124.026 121.223 -0.017 0.000 2.678 162 L HA -0.109 4.247 4.340 0.027 0.000 0.285 162 L C 0.508 177.459 176.870 0.135 0.000 1.233 162 L CA 0.901 55.755 54.840 0.024 0.000 0.920 162 L CB -0.045 42.013 42.059 -0.001 0.000 1.176 162 L HN 0.393 nan 8.230 nan 0.000 0.495 163 K N 3.621 124.136 120.400 0.192 0.000 2.375 163 K HA 0.542 4.879 4.320 0.027 0.000 0.249 163 K C -1.105 175.597 176.600 0.171 0.000 0.942 163 K CA -0.822 55.569 56.287 0.172 0.000 0.806 163 K CB 1.528 34.104 32.500 0.128 0.000 1.227 163 K HN 0.523 nan 8.250 nan 0.000 0.430 164 E N 1.748 122.003 120.200 0.091 0.000 2.223 164 E HA 0.076 4.442 4.350 0.027 0.000 0.282 164 E C 0.380 176.961 176.600 -0.031 0.000 1.046 164 E CA -0.556 55.814 56.400 -0.050 0.000 0.857 164 E CB 1.384 31.020 29.700 -0.106 0.000 1.055 164 E HN 0.554 nan 8.360 nan 0.000 0.409 165 V N -0.040 119.851 119.914 -0.039 0.000 3.432 165 V HA 0.529 4.665 4.120 0.027 0.000 0.298 165 V C 0.492 176.558 176.094 -0.048 0.000 1.464 165 V CA 0.446 62.743 62.300 -0.005 0.000 1.046 165 V CB 0.494 32.366 31.823 0.081 0.000 0.887 165 V HN 0.624 nan 8.190 nan 0.000 0.441 166 G N 0.351 109.087 108.800 -0.108 0.000 2.490 166 G HA2 0.581 4.557 3.960 0.027 0.000 0.308 166 G HA3 0.581 4.557 3.960 0.027 0.000 0.308 166 G C -0.784 174.026 174.900 -0.151 0.000 1.286 166 G CA 0.206 45.239 45.100 -0.112 0.000 0.825 166 G HN 0.726 nan 8.290 nan 0.000 0.479 167 T N -2.929 111.555 114.554 -0.117 0.000 2.916 167 T HA 0.819 5.186 4.350 0.027 0.000 0.292 167 T C -0.605 174.049 174.700 -0.077 0.000 1.064 167 T CA -0.475 61.563 62.100 -0.103 0.000 1.011 167 T CB 2.198 71.029 68.868 -0.062 0.000 1.152 167 T HN 1.283 nan 8.240 nan 0.000 0.510 168 T N -0.096 114.433 114.554 -0.041 0.000 2.885 168 T HA 0.408 4.775 4.350 0.027 0.000 0.322 168 T C -0.880 173.849 174.700 0.050 0.000 1.387 168 T CA -0.438 61.681 62.100 0.032 0.000 1.041 168 T CB 1.537 70.474 68.868 0.115 0.000 1.287 168 T HN 0.794 nan 8.240 nan 0.000 0.491 169 D N 1.737 122.174 120.400 0.062 0.000 2.349 169 D HA 0.222 4.878 4.640 0.027 0.000 0.214 169 D C 0.350 176.690 176.300 0.066 0.000 1.063 169 D CA 0.130 54.160 54.000 0.051 0.000 0.847 169 D CB 0.334 41.154 40.800 0.034 0.000 0.933 169 D HN 0.436 nan 8.370 nan 0.000 0.513 170 K N -0.265 120.196 120.400 0.102 0.000 2.313 170 K HA 0.583 4.920 4.320 0.027 0.000 0.235 170 K C -0.125 176.555 176.600 0.133 0.000 1.035 170 K CA -0.854 55.486 56.287 0.088 0.000 0.868 170 K CB 1.662 34.185 32.500 0.037 0.000 1.232 170 K HN 0.041 nan 8.250 nan 0.000 0.459 171 T N -2.071 112.539 114.554 0.092 0.000 2.912 171 T HA 0.835 5.202 4.350 0.027 0.000 0.288 171 T C 0.177 174.917 174.700 0.067 0.000 1.030 171 T CA -0.556 61.613 62.100 0.116 0.000 1.020 171 T CB 1.765 70.680 68.868 0.078 0.000 1.056 171 T HN 0.826 nan 8.240 nan 0.000 0.480 172 G N 0.537 109.399 108.800 0.103 0.000 2.327 172 G HA2 0.499 4.476 3.960 0.027 0.000 0.291 172 G HA3 0.499 4.476 3.960 0.027 0.000 0.291 172 G C -1.320 173.643 174.900 0.105 0.000 1.290 172 G CA -0.603 44.525 45.100 0.047 0.000 0.857 172 G HN 0.938 nan 8.290 nan 0.000 0.520 173 T N -0.566 114.036 114.554 0.080 0.000 2.933 173 T HA 0.678 5.045 4.350 0.027 0.000 0.305 173 T C -0.883 173.893 174.700 0.127 0.000 1.092 173 T CA -0.484 61.697 62.100 0.135 0.000 1.008 173 T CB 2.021 70.956 68.868 0.112 0.000 1.102 173 T HN 0.975 nan 8.240 nan 0.000 0.469 174 V N 3.400 123.437 119.914 0.205 0.000 2.735 174 V HA 0.649 4.785 4.120 0.027 0.000 0.310 174 V C -0.899 175.348 176.094 0.255 0.000 1.061 174 V CA -0.908 61.514 62.300 0.203 0.000 0.913 174 V CB 1.952 33.904 31.823 0.214 0.000 1.005 174 V HN 0.736 nan 8.190 nan 0.000 0.428 175 I N 3.786 124.489 120.570 0.222 0.000 2.533 175 I HA 0.604 4.790 4.170 0.027 0.000 0.290 175 I C -0.419 175.874 176.117 0.293 0.000 1.056 175 I CA -0.607 60.849 61.300 0.261 0.000 1.057 175 I CB 2.351 40.486 38.000 0.225 0.000 1.240 175 I HN 0.597 nan 8.210 nan 0.000 0.423 176 R N 6.089 126.806 120.500 0.362 0.000 2.532 176 R HA 0.720 5.076 4.340 0.027 0.000 0.297 176 R C -1.389 175.217 176.300 0.510 0.000 0.984 176 R CA -0.647 55.681 56.100 0.380 0.000 0.884 176 R CB 2.531 33.072 30.300 0.403 0.000 1.182 176 R HN 0.554 nan 8.270 nan 0.000 0.442 177 F N -0.416 119.671 119.950 0.228 0.000 2.619 177 F HA 0.597 5.144 4.527 0.033 0.000 0.308 177 F C -1.095 174.503 175.800 -0.336 0.000 1.097 177 F CA -1.383 56.603 58.000 -0.024 0.000 0.953 177 F CB 1.653 40.628 39.000 -0.041 0.000 1.287 177 F HN 0.167 nan 8.300 nan 0.000 0.446 178 K N 2.978 123.024 120.400 -0.590 0.000 2.425 178 K HA 0.775 5.112 4.320 0.027 0.000 0.259 178 K C -0.588 175.845 176.600 -0.278 0.000 0.978 178 K CA -0.373 55.438 56.287 -0.794 0.000 0.883 178 K CB 1.243 32.815 32.500 -1.548 0.000 1.110 178 K HN 1.052 nan 8.250 nan 0.000 0.436 179 A N 3.437 126.176 122.820 -0.135 0.000 2.520 179 A HA 0.070 4.407 4.320 0.027 0.000 0.235 179 A C -0.200 177.396 177.584 0.020 0.000 1.065 179 A CA 0.120 52.123 52.037 -0.057 0.000 0.764 179 A CB 0.015 18.784 19.000 -0.384 0.000 1.002 179 A HN 0.838 nan 8.150 nan 0.000 0.502 180 D N 1.815 122.349 120.400 0.223 0.000 2.317 180 D HA 0.320 4.976 4.640 0.027 0.000 0.252 180 D C 1.401 177.807 176.300 0.178 0.000 1.174 180 D CA 0.682 54.772 54.000 0.149 0.000 0.866 180 D CB 1.194 42.061 40.800 0.112 0.000 1.127 180 D HN 0.468 nan 8.370 nan 0.000 0.467 181 G N 3.776 112.626 108.800 0.083 0.000 2.443 181 G HA2 -0.220 3.756 3.960 0.027 0.000 0.219 181 G HA3 -0.220 3.756 3.960 0.027 0.000 0.219 181 G C 1.190 176.115 174.900 0.042 0.000 1.131 181 G CA 0.285 45.427 45.100 0.070 0.000 0.775 181 G HN 0.517 nan 8.290 nan 0.000 0.547 182 E N 0.492 120.705 120.200 0.022 0.000 2.110 182 E HA -0.092 4.275 4.350 0.027 0.000 0.193 182 E C 2.395 178.965 176.600 -0.049 0.000 0.988 182 E CA 0.672 57.066 56.400 -0.009 0.000 0.804 182 E CB -0.049 29.644 29.700 -0.012 0.000 0.745 182 E HN 0.406 nan 8.360 nan 0.000 0.458 183 I N -0.741 119.781 120.570 -0.079 0.000 2.927 183 I HA -0.021 4.166 4.170 0.027 0.000 0.268 183 I C 0.926 176.796 176.117 -0.412 0.000 1.153 183 I CA 0.444 61.590 61.300 -0.256 0.000 1.459 183 I CB -0.501 37.288 38.000 -0.351 0.000 1.149 183 I HN -0.101 nan 8.210 nan 0.000 0.443 184 F N 2.921 122.849 119.950 -0.037 0.000 2.560 184 F HA 0.156 4.697 4.527 0.024 0.000 0.338 184 F C 1.386 177.159 175.800 -0.045 0.000 1.201 184 F CA -0.672 57.300 58.000 -0.047 0.000 1.291 184 F CB -0.341 38.618 39.000 -0.069 0.000 1.627 184 F HN -0.056 nan 8.300 nan 0.000 0.588 185 T N -2.978 111.598 114.554 0.037 0.000 2.734 185 T HA 0.181 4.548 4.350 0.027 0.000 0.314 185 T C 0.925 175.653 174.700 0.045 0.000 1.057 185 T CA 0.437 62.554 62.100 0.028 0.000 1.047 185 T CB 1.807 70.672 68.868 -0.005 0.000 0.991 185 T HN 0.718 nan 8.240 nan 0.000 0.540 186 E N -0.868 119.350 120.200 0.030 0.000 4.048 186 E HA -0.232 4.135 4.350 0.027 0.000 0.175 186 E C -0.072 176.544 176.600 0.026 0.000 1.124 186 E CA 1.434 57.852 56.400 0.029 0.000 2.528 186 E CB -1.514 28.207 29.700 0.036 0.000 1.693 186 E HN 0.973 nan 8.360 nan 0.000 0.505 187 T N -0.712 113.862 114.554 0.033 0.000 3.071 187 T HA 0.449 4.815 4.350 0.027 0.000 0.311 187 T C 0.050 174.708 174.700 -0.070 0.000 1.042 187 T CA 0.238 62.331 62.100 -0.012 0.000 1.028 187 T CB 1.497 70.356 68.868 -0.015 0.000 1.068 187 T HN 0.354 nan 8.240 nan 0.000 0.451 188 T N 1.277 115.760 114.554 -0.117 0.000 3.132 188 T HA 0.427 4.793 4.350 0.027 0.000 0.274 188 T C 0.068 174.568 174.700 -0.333 0.000 1.011 188 T CA -0.197 61.769 62.100 -0.224 0.000 0.899 188 T CB 0.118 68.909 68.868 -0.128 0.000 1.089 188 T HN 0.348 nan 8.240 nan 0.000 0.543 189 V N 2.026 121.772 119.914 -0.280 0.000 2.417 189 V HA 0.453 4.589 4.120 0.027 0.000 0.291 189 V C -0.905 175.056 176.094 -0.223 0.000 1.024 189 V CA -1.309 60.870 62.300 -0.200 0.000 0.861 189 V CB 1.050 32.842 31.823 -0.051 0.000 0.985 189 V HN 0.438 nan 8.190 nan 0.000 0.436 190 Y N 2.942 123.230 120.300 -0.021 0.000 2.309 190 Y HA 0.195 4.760 4.550 0.026 0.000 0.327 190 Y C 0.840 176.852 175.900 0.186 0.000 1.172 190 Y CA 0.185 58.317 58.100 0.054 0.000 1.280 190 Y CB 0.687 39.152 38.460 0.010 0.000 1.234 190 Y HN 0.677 nan 8.280 nan 0.000 0.512 191 N N 2.569 121.573 118.700 0.507 0.000 2.462 191 N HA 0.023 4.780 4.740 0.027 0.000 0.242 191 N C 0.526 176.203 175.510 0.278 0.000 1.010 191 N CA -0.283 52.954 53.050 0.312 0.000 0.939 191 N CB 0.278 38.898 38.487 0.221 0.000 1.127 191 N HN 0.682 nan 8.380 nan 0.000 0.509 192 Y N 3.380 123.767 120.300 0.145 0.000 2.081 192 Y HA -0.290 4.278 4.550 0.032 0.000 0.280 192 Y C 2.345 178.301 175.900 0.093 0.000 1.163 192 Y CA 2.829 60.994 58.100 0.109 0.000 1.135 192 Y CB -0.476 38.034 38.460 0.084 0.000 0.970 192 Y HN 0.707 nan 8.280 nan 0.000 0.498 193 E N -0.657 119.748 120.200 0.341 0.000 2.171 193 E HA -0.216 4.150 4.350 0.027 0.000 0.197 193 E C 1.984 178.628 176.600 0.075 0.000 0.997 193 E CA 2.016 58.548 56.400 0.220 0.000 0.810 193 E CB -1.565 28.241 29.700 0.178 0.000 0.738 193 E HN 0.641 nan 8.360 nan 0.000 0.467 194 T N 0.600 115.179 114.554 0.042 0.000 2.737 194 T HA -0.001 4.365 4.350 0.027 0.000 0.265 194 T C 2.143 176.859 174.700 0.026 0.000 1.038 194 T CA 1.234 63.320 62.100 -0.023 0.000 1.144 194 T CB -0.250 68.503 68.868 -0.191 0.000 0.866 194 T HN 0.389 nan 8.240 nan 0.000 0.434 195 L N 0.915 122.145 121.223 0.012 0.000 2.093 195 L HA -0.105 4.251 4.340 0.027 0.000 0.208 195 L C 2.919 179.810 176.870 0.036 0.000 1.085 195 L CA 1.253 56.136 54.840 0.073 0.000 0.755 195 L CB -0.632 41.368 42.059 -0.099 0.000 0.904 195 L HN 0.319 nan 8.230 nan 0.000 0.435 196 Q N 0.113 119.846 119.800 -0.111 0.000 2.061 196 Q HA -0.296 4.061 4.340 0.027 0.000 0.204 196 Q C 2.314 178.283 176.000 -0.051 0.000 0.984 196 Q CA 1.861 57.619 55.803 -0.075 0.000 0.846 196 Q CB -0.111 28.606 28.738 -0.035 0.000 0.902 196 Q HN 0.462 nan 8.270 nan 0.000 0.421 197 Q N -0.038 119.744 119.800 -0.031 0.000 2.172 197 Q HA -0.174 4.182 4.340 0.027 0.000 0.200 197 Q C 1.987 177.917 176.000 -0.117 0.000 0.964 197 Q CA 1.211 56.972 55.803 -0.069 0.000 0.855 197 Q CB 0.114 28.826 28.738 -0.043 0.000 0.918 197 Q HN 0.172 nan 8.270 nan 0.000 0.444 198 R N 0.152 120.599 120.500 -0.089 0.000 2.100 198 R HA 0.009 4.365 4.340 0.027 0.000 0.220 198 R C 2.099 178.327 176.300 -0.119 0.000 1.091 198 R CA 0.707 56.690 56.100 -0.195 0.000 0.986 198 R CB -0.235 29.788 30.300 -0.460 0.000 0.888 198 R HN 0.205 nan 8.270 nan 0.000 0.444 199 I N 0.852 121.425 120.570 0.006 0.000 2.361 199 I HA -0.209 3.977 4.170 0.027 0.000 0.251 199 I C 2.269 178.245 176.117 -0.236 0.000 1.133 199 I CA 1.342 62.636 61.300 -0.010 0.000 1.413 199 I CB -0.893 37.137 38.000 0.050 0.000 1.073 199 I HN 0.289 nan 8.210 nan 0.000 0.424 200 R N 1.019 121.257 120.500 -0.436 0.000 2.093 200 R HA -0.087 4.269 4.340 0.027 0.000 0.224 200 R C 2.088 178.244 176.300 -0.239 0.000 1.101 200 R CA 0.868 56.605 56.100 -0.604 0.000 0.979 200 R CB 0.083 30.010 30.300 -0.622 0.000 0.877 200 R HN 0.339 nan 8.270 nan 0.000 0.441 201 E N 0.639 120.728 120.200 -0.185 0.000 2.072 201 E HA -0.190 4.176 4.350 0.027 0.000 0.191 201 E C 2.067 178.631 176.600 -0.060 0.000 0.985 201 E CA 1.284 57.615 56.400 -0.114 0.000 0.801 201 E CB -0.074 29.544 29.700 -0.137 0.000 0.750 201 E HN 0.363 nan 8.360 nan 0.000 0.452 202 L N 0.558 121.734 121.223 -0.079 0.000 2.013 202 L HA -0.235 4.122 4.340 0.027 0.000 0.212 202 L C 2.586 179.444 176.870 -0.020 0.000 1.073 202 L CA 1.357 56.173 54.840 -0.041 0.000 0.753 202 L CB -0.514 41.541 42.059 -0.007 0.000 0.890 202 L HN 0.148 nan 8.230 nan 0.000 0.432 203 A N -0.903 121.919 122.820 0.003 0.000 2.016 203 A HA -0.198 4.138 4.320 0.027 0.000 0.217 203 A C 2.102 179.637 177.584 -0.082 0.000 1.162 203 A CA 0.859 52.936 52.037 0.068 0.000 0.662 203 A CB -0.623 18.527 19.000 0.250 0.000 0.812 203 A HN 0.430 nan 8.150 nan 0.000 0.450 204 F N -0.262 119.413 119.950 -0.458 0.000 2.325 204 F HA -0.013 4.529 4.527 0.025 0.000 0.299 204 F C 1.503 177.072 175.800 -0.386 0.000 1.090 204 F CA 1.044 58.548 58.000 -0.826 0.000 1.392 204 F CB 0.078 38.617 39.000 -0.767 0.000 1.053 204 F HN 0.129 nan 8.300 nan 0.000 0.521 205 L N 0.069 121.186 121.223 -0.176 0.000 2.270 205 L HA 0.039 4.395 4.340 0.027 0.000 0.210 205 L C 0.103 176.871 176.870 -0.170 0.000 1.104 205 L CA 0.857 55.599 54.840 -0.164 0.000 0.804 205 L CB -0.594 41.440 42.059 -0.041 0.000 0.937 205 L HN 0.070 nan 8.230 nan 0.000 0.450 206 N N 0.757 119.381 118.700 -0.126 0.000 2.776 206 N HA 0.157 4.913 4.740 0.027 0.000 0.245 206 N C -0.636 174.843 175.510 -0.053 0.000 1.121 206 N CA -0.203 52.801 53.050 -0.077 0.000 0.852 206 N CB 1.033 39.502 38.487 -0.031 0.000 1.142 206 N HN 0.139 nan 8.380 nan 0.000 0.514 207 K N 0.123 120.476 120.400 -0.078 0.000 2.322 207 K HA 0.295 4.631 4.320 0.027 0.000 0.283 207 K C 1.009 177.647 176.600 0.063 0.000 1.042 207 K CA 0.090 56.376 56.287 -0.003 0.000 0.958 207 K CB 1.074 33.541 32.500 -0.054 0.000 0.984 207 K HN 0.727 nan 8.250 nan 0.000 0.473 208 G N 2.379 111.275 108.800 0.160 0.000 2.278 208 G HA2 -0.182 3.794 3.960 0.027 0.000 0.210 208 G HA3 -0.182 3.794 3.960 0.027 0.000 0.210 208 G C 0.070 175.038 174.900 0.113 0.000 1.000 208 G CA -0.648 44.558 45.100 0.176 0.000 0.635 208 G HN 0.457 nan 8.290 nan 0.000 0.495 209 I N 2.274 122.881 120.570 0.061 0.000 2.416 209 I HA 0.321 4.508 4.170 0.027 0.000 0.288 209 I C 0.711 176.784 176.117 -0.074 0.000 1.051 209 I CA -0.446 60.847 61.300 -0.012 0.000 1.375 209 I CB 1.056 39.068 38.000 0.019 0.000 1.407 209 I HN 0.345 nan 8.210 nan 0.000 0.516 210 Q N 6.745 126.385 119.800 -0.266 0.000 2.279 210 Q HA 0.525 4.882 4.340 0.027 0.000 0.256 210 Q C -1.250 174.722 176.000 -0.047 0.000 0.937 210 Q CA -0.350 55.288 55.803 -0.275 0.000 0.933 210 Q CB 1.059 29.507 28.738 -0.483 0.000 1.189 210 Q HN 0.581 nan 8.270 nan 0.000 0.417 211 I N 3.134 123.750 120.570 0.078 0.000 2.466 211 I HA 0.333 4.519 4.170 0.027 0.000 0.289 211 I C -0.680 175.536 176.117 0.164 0.000 1.026 211 I CA -0.693 60.681 61.300 0.123 0.000 1.078 211 I CB 2.348 40.449 38.000 0.168 0.000 1.249 211 I HN 0.500 nan 8.210 nan 0.000 0.429 212 T N 6.682 121.296 114.554 0.099 0.000 2.812 212 T HA 0.540 4.907 4.350 0.027 0.000 0.282 212 T C -0.822 173.922 174.700 0.073 0.000 0.990 212 T CA -0.413 61.733 62.100 0.076 0.000 0.960 212 T CB 1.764 70.647 68.868 0.026 0.000 0.948 212 T HN 0.266 nan 8.240 nan 0.000 0.438 213 L N 3.544 124.821 121.223 0.090 0.000 2.322 213 L HA 0.773 5.129 4.340 0.027 0.000 0.281 213 L C -0.416 176.505 176.870 0.085 0.000 1.014 213 L CA -0.615 54.255 54.840 0.049 0.000 0.815 213 L CB 1.287 43.347 42.059 0.001 0.000 1.247 213 L HN 0.641 nan 8.230 nan 0.000 0.421 214 R N 3.095 123.640 120.500 0.076 0.000 2.514 214 R HA 0.374 4.730 4.340 0.027 0.000 0.296 214 R C -1.569 174.819 176.300 0.147 0.000 1.012 214 R CA -0.558 55.616 56.100 0.123 0.000 0.897 214 R CB 1.124 31.459 30.300 0.059 0.000 1.184 214 R HN 0.716 nan 8.270 nan 0.000 0.440 215 D N 3.469 124.024 120.400 0.259 0.000 2.347 215 D HA 0.037 4.694 4.640 0.027 0.000 0.235 215 D C -0.180 176.173 176.300 0.088 0.000 1.149 215 D CA -0.210 53.914 54.000 0.205 0.000 0.850 215 D CB 1.184 42.172 40.800 0.313 0.000 1.061 215 D HN 0.717 nan 8.370 nan 0.000 0.487 216 E N 3.199 123.433 120.200 0.058 0.000 2.789 216 E HA 0.168 4.535 4.350 0.027 0.000 0.208 216 E C 0.775 177.391 176.600 0.027 0.000 0.988 216 E CA -0.425 55.992 56.400 0.028 0.000 1.092 216 E CB 0.315 30.022 29.700 0.012 0.000 1.066 216 E HN 0.277 nan 8.360 nan 0.000 0.465 217 R N 0.834 121.360 120.500 0.044 0.000 2.091 217 R HA -0.072 4.284 4.340 0.027 0.000 0.238 217 R C 0.404 176.722 176.300 0.030 0.000 1.136 217 R CA 1.455 57.583 56.100 0.047 0.000 0.959 217 R CB -0.119 30.222 30.300 0.068 0.000 0.856 217 R HN 0.148 nan 8.270 nan 0.000 0.437 218 D N 0.702 121.114 120.400 0.020 0.000 2.329 218 D HA -0.027 4.629 4.640 0.027 0.000 0.232 218 D C 0.826 177.127 176.300 0.001 0.000 1.088 218 D CA -0.229 53.776 54.000 0.009 0.000 0.835 218 D CB 1.066 41.868 40.800 0.003 0.000 1.078 218 D HN 0.194 nan 8.370 nan 0.000 0.495 219 E N 2.987 123.187 120.200 0.000 0.000 2.204 219 E HA -0.201 4.166 4.350 0.027 0.000 0.195 219 E C 0.358 176.954 176.600 -0.007 0.000 0.990 219 E CA 1.087 57.484 56.400 -0.005 0.000 0.821 219 E CB 0.030 29.727 29.700 -0.005 0.000 0.750 219 E HN 0.591 nan 8.360 nan 0.000 0.477 220 E N 0.456 120.652 120.200 -0.007 0.000 2.442 220 E HA 0.012 4.378 4.350 0.027 0.000 0.195 220 E C 0.039 176.632 176.600 -0.012 0.000 1.030 220 E CA 0.166 56.561 56.400 -0.009 0.000 0.869 220 E CB 0.155 29.851 29.700 -0.007 0.000 0.857 220 E HN 0.087 nan 8.360 nan 0.000 0.505 221 N N 0.269 118.960 118.700 -0.015 0.000 2.701 221 N HA 0.074 4.830 4.740 0.027 0.000 0.258 221 N C -1.759 173.734 175.510 -0.028 0.000 1.262 221 N CA -0.169 52.868 53.050 -0.023 0.000 0.780 221 N CB 1.058 39.529 38.487 -0.027 0.000 1.380 221 N HN -0.247 nan 8.380 nan 0.000 0.548 222 V N 3.256 123.156 119.914 -0.023 0.000 2.481 222 V HA 0.570 4.707 4.120 0.027 0.000 0.286 222 V C 0.563 176.640 176.094 -0.028 0.000 1.042 222 V CA -0.598 61.691 62.300 -0.018 0.000 0.928 222 V CB 1.337 33.157 31.823 -0.006 0.000 0.986 222 V HN 0.430 nan 8.190 nan 0.000 0.462 223 R N 2.955 123.440 120.500 -0.026 0.000 2.532 223 R HA 0.637 4.994 4.340 0.027 0.000 0.295 223 R C -0.729 175.619 176.300 0.080 0.000 0.968 223 R CA -0.499 55.579 56.100 -0.037 0.000 0.916 223 R CB 1.949 32.108 30.300 -0.234 0.000 1.124 223 R HN 0.836 nan 8.270 nan 0.000 0.463 224 E N 1.683 121.938 120.200 0.091 0.000 2.321 224 E HA 0.209 4.576 4.350 0.027 0.000 0.281 224 E C -1.644 175.011 176.600 0.091 0.000 0.910 224 E CA -0.492 55.974 56.400 0.110 0.000 0.770 224 E CB 1.777 31.504 29.700 0.045 0.000 1.225 224 E HN 0.400 nan 8.360 nan 0.000 0.417 225 D N 1.747 122.207 120.400 0.100 0.000 2.498 225 D HA 0.341 4.998 4.640 0.027 0.000 0.247 225 D C -1.181 175.008 176.300 -0.186 0.000 1.070 225 D CA -0.400 53.576 54.000 -0.040 0.000 0.842 225 D CB 2.265 43.124 40.800 0.099 0.000 1.361 225 D HN 0.104 nan 8.370 nan 0.000 0.484 226 S N 1.397 116.857 115.700 -0.400 0.000 2.552 226 S HA 0.454 4.940 4.470 0.027 0.000 0.314 226 S C -1.277 173.005 174.600 -0.529 0.000 1.099 226 S CA -0.585 57.421 58.200 -0.322 0.000 1.070 226 S CB 0.426 63.546 63.200 -0.134 0.000 0.998 226 S HN 0.207 nan 8.310 nan 0.000 0.474 227 Y N 2.632 122.992 120.300 0.100 0.000 2.335 227 Y HA 0.511 5.078 4.550 0.029 0.000 0.338 227 Y C 0.299 176.317 175.900 0.196 0.000 0.977 227 Y CA -0.798 57.392 58.100 0.150 0.000 1.114 227 Y CB 1.124 39.728 38.460 0.241 0.000 1.182 227 Y HN 0.639 nan 8.280 nan 0.000 0.463 228 H N 3.584 122.731 119.070 0.129 0.000 2.852 228 H HA 0.299 4.872 4.556 0.029 0.000 0.274 228 H C -1.862 173.497 175.328 0.053 0.000 1.321 228 H CA -1.517 54.595 56.048 0.107 0.000 1.582 228 H CB -0.228 29.552 29.762 0.029 0.000 1.699 228 H HN 0.601 nan 8.280 nan 0.000 0.546 229 Y N 1.432 121.905 120.300 0.289 0.000 2.319 229 Y HA 0.429 4.997 4.550 0.030 0.000 0.328 229 Y C 1.336 177.290 175.900 0.090 0.000 1.133 229 Y CA 0.639 58.826 58.100 0.144 0.000 1.265 229 Y CB 0.571 39.097 38.460 0.111 0.000 1.218 229 Y HN 0.688 nan 8.280 nan 0.000 0.508 230 E N 0.000 120.270 120.200 0.116 0.000 2.725 230 E HA 0.000 4.366 4.350 0.027 0.000 0.291 230 E CA 0.000 56.422 56.400 0.037 0.000 0.976 230 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440