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 3ogx_1_D DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.012 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 2 D N -0.447 119.945 120.400 -0.013 0.000 2.756 2 D HA 0.298 4.936 4.640 -0.003 0.000 0.226 2 D C -1.915 174.376 176.300 -0.015 0.000 1.186 2 D CA -1.501 52.491 54.000 -0.013 0.000 0.845 2 D CB 1.591 42.385 40.800 -0.010 0.000 1.610 2 D HN -0.327 nan 8.370 nan 0.000 0.465 3 P HA -0.082 nan 4.420 nan 0.000 0.211 3 P C -1.680 175.609 177.300 -0.018 0.000 0.906 3 P CA 1.191 64.281 63.100 -0.017 0.000 1.017 3 P CB -1.880 29.812 31.700 -0.013 0.000 0.717 4 P HA 0.312 nan 4.420 nan 0.000 0.268 4 P C -1.058 176.235 177.300 -0.012 0.000 1.485 4 P CA 0.353 63.447 63.100 -0.010 0.000 1.102 4 P CB -0.125 31.573 31.700 -0.002 0.000 1.501 5 A N 2.973 125.782 122.820 -0.019 0.000 3.156 5 A HA 0.591 4.909 4.320 -0.003 0.000 0.311 5 A C -0.207 177.360 177.584 -0.028 0.000 1.129 5 A CA -0.394 51.630 52.037 -0.021 0.000 0.809 5 A CB -0.032 18.954 19.000 -0.023 0.000 1.257 5 A HN 0.689 nan 8.150 nan 0.000 0.491 6 c N -1.431 117.156 118.600 -0.022 0.000 3.224 6 c HA 0.769 5.337 4.570 -0.003 0.000 0.348 6 c C 0.634 174.716 174.090 -0.014 0.000 1.242 6 c CA -0.300 56.013 56.329 -0.027 0.000 1.180 6 c CB 0.602 43.086 42.510 -0.043 0.000 1.458 6 c HN 2.580 nan 8.230 nan 0.000 0.485 7 G N 2.614 111.399 108.800 -0.026 0.000 2.862 7 G HA2 0.181 4.139 3.960 -0.003 0.000 0.334 7 G HA3 0.181 4.139 3.960 -0.003 0.000 0.334 7 G C 0.002 174.885 174.900 -0.029 0.000 0.154 7 G CA 0.585 45.664 45.100 -0.034 0.000 1.240 7 G HN 1.595 nan 8.290 nan 0.000 0.465 8 S N 1.669 117.341 115.700 -0.047 0.000 2.475 8 S HA 0.544 5.013 4.470 -0.003 0.000 0.281 8 S C 0.627 175.178 174.600 -0.081 0.000 1.198 8 S CA -0.360 57.810 58.200 -0.050 0.000 1.063 8 S CB 0.458 63.628 63.200 -0.049 0.000 0.972 8 S HN 0.496 nan 8.310 nan 0.000 0.486 9 I N 3.135 123.670 120.570 -0.058 0.000 2.509 9 I HA 0.338 4.507 4.170 -0.003 0.000 0.293 9 I C -0.502 175.570 176.117 -0.075 0.000 1.020 9 I CA -1.033 60.224 61.300 -0.072 0.000 1.088 9 I CB 1.973 39.985 38.000 0.021 0.000 1.267 9 I HN 0.206 nan 8.210 nan 0.000 0.430 10 V N 8.134 127.933 119.914 -0.191 0.000 2.439 10 V HA 0.154 4.272 4.120 -0.003 0.000 0.271 10 V C -1.743 174.419 176.094 0.114 0.000 1.040 10 V CA -1.187 61.035 62.300 -0.130 0.000 1.002 10 V CB 0.241 31.804 31.823 -0.433 0.000 1.000 10 V HN 0.576 nan 8.190 nan 0.000 0.477 11 P HA 0.215 nan 4.420 nan 0.000 0.274 11 P C 0.645 178.060 177.300 0.191 0.000 1.256 11 P CA -0.404 62.794 63.100 0.163 0.000 0.795 11 P CB 1.144 32.886 31.700 0.069 0.000 1.038 12 R N 0.592 121.107 120.500 0.024 0.000 2.122 12 R HA -0.181 4.157 4.340 -0.003 0.000 0.236 12 R C 2.505 178.456 176.300 -0.581 0.000 1.129 12 R CA 1.785 57.603 56.100 -0.470 0.000 0.925 12 R CB -0.579 29.531 30.300 -0.316 0.000 0.850 12 R HN 0.485 nan 8.270 nan 0.000 0.431 13 R N 0.654 120.992 120.500 -0.271 0.000 2.103 13 R HA -0.219 4.119 4.340 -0.003 0.000 0.242 13 R C 2.325 178.554 176.300 -0.118 0.000 1.142 13 R CA 1.758 57.742 56.100 -0.194 0.000 0.960 13 R CB -0.406 29.834 30.300 -0.101 0.000 0.858 13 R HN 0.447 nan 8.270 nan 0.000 0.439 14 E N 0.330 120.516 120.200 -0.024 0.000 2.171 14 E HA -0.193 4.155 4.350 -0.003 0.000 0.197 14 E C 1.501 178.212 176.600 0.185 0.000 0.997 14 E CA 1.470 57.918 56.400 0.080 0.000 0.810 14 E CB -0.042 29.729 29.700 0.117 0.000 0.738 14 E HN 0.594 nan 8.360 nan 0.000 0.467 15 W N -0.840 120.516 121.300 0.093 0.000 3.220 15 W HA 0.377 5.035 4.660 -0.002 0.000 0.328 15 W C -0.173 176.386 176.519 0.066 0.000 1.205 15 W CA -0.186 57.231 57.345 0.120 0.000 1.773 15 W CB 0.035 29.630 29.460 0.225 0.000 1.086 15 W HN -0.052 nan 8.180 nan 0.000 0.622 16 R N 0.363 120.741 120.500 -0.203 0.000 3.774 16 R HA -0.152 4.186 4.340 -0.003 0.000 0.320 16 R C 0.714 176.752 176.300 -0.436 0.000 1.175 16 R CA 0.542 56.499 56.100 -0.238 0.000 0.849 16 R CB -2.046 28.228 30.300 -0.043 0.000 1.365 16 R HN 0.236 nan 8.270 nan 0.000 0.502 17 A N 0.683 122.850 122.820 -1.087 0.000 2.577 17 A HA 0.221 4.539 4.320 -0.003 0.000 0.233 17 A C 0.711 178.036 177.584 -0.432 0.000 1.076 17 A CA 0.300 51.668 52.037 -1.114 0.000 0.767 17 A CB 0.263 18.341 19.000 -1.536 0.000 1.017 17 A HN 0.276 nan 8.150 nan 0.000 0.511 18 L N 0.657 121.750 121.223 -0.218 0.000 2.418 18 L HA 0.456 4.794 4.340 -0.003 0.000 0.265 18 L C 1.087 177.892 176.870 -0.109 0.000 1.143 18 L CA -0.114 54.660 54.840 -0.108 0.000 0.809 18 L CB 0.949 42.992 42.059 -0.026 0.000 1.124 18 L HN 0.832 nan 8.230 nan 0.000 0.456 19 A N 2.407 125.179 122.820 -0.079 0.000 2.545 19 A HA 0.171 4.489 4.320 -0.003 0.000 0.253 19 A C 0.502 178.065 177.584 -0.034 0.000 1.074 19 A CA 0.149 52.146 52.037 -0.065 0.000 0.760 19 A CB 0.055 19.027 19.000 -0.046 0.000 1.005 19 A HN 0.676 nan 8.150 nan 0.000 0.506 20 S N 1.086 116.766 115.700 -0.034 0.000 2.587 20 S HA 0.134 4.603 4.470 -0.003 0.000 0.260 20 S C 0.846 175.446 174.600 0.001 0.000 1.353 20 S CA 0.455 58.653 58.200 -0.004 0.000 0.995 20 S CB 0.432 63.628 63.200 -0.007 0.000 0.912 20 S HN 0.769 nan 8.310 nan 0.000 0.568 21 E N -0.323 119.884 120.200 0.012 0.000 2.703 21 E HA 0.154 4.502 4.350 -0.003 0.000 0.214 21 E C -0.824 175.780 176.600 0.006 0.000 0.944 21 E CA -0.184 56.222 56.400 0.010 0.000 1.299 21 E CB 0.579 30.291 29.700 0.019 0.000 1.189 21 E HN 0.657 nan 8.360 nan 0.000 0.597 22 c N 1.769 120.371 118.600 0.003 0.000 2.632 22 c HA 0.226 4.794 4.570 -0.003 0.000 0.415 22 c C 1.683 175.767 174.090 -0.010 0.000 1.332 22 c CA -0.150 56.172 56.329 -0.011 0.000 1.874 22 c CB -0.217 42.280 42.510 -0.021 0.000 2.596 22 c HN 0.395 nan 8.230 nan 0.000 0.590 23 R N 1.074 121.567 120.500 -0.011 0.000 2.221 23 R HA 0.070 4.408 4.340 -0.003 0.000 0.195 23 R C 0.205 176.503 176.300 -0.005 0.000 0.956 23 R CA -0.080 56.016 56.100 -0.006 0.000 1.064 23 R CB 0.037 30.334 30.300 -0.004 0.000 1.049 23 R HN 0.734 nan 8.270 nan 0.000 0.534 24 E N 3.090 123.283 120.200 -0.012 0.000 2.529 24 E HA -0.038 4.311 4.350 -0.003 0.000 0.259 24 E C -0.357 176.245 176.600 0.004 0.000 0.966 24 E CA 0.675 57.070 56.400 -0.008 0.000 0.937 24 E CB 0.515 30.202 29.700 -0.020 0.000 0.923 24 E HN 0.140 nan 8.360 nan 0.000 0.468 25 R N 2.440 122.949 120.500 0.015 0.000 2.604 25 R HA 0.456 4.794 4.340 -0.003 0.000 0.287 25 R C 0.124 176.450 176.300 0.043 0.000 0.970 25 R CA -0.805 55.313 56.100 0.031 0.000 0.946 25 R CB 1.196 31.516 30.300 0.032 0.000 1.127 25 R HN 0.332 nan 8.270 nan 0.000 0.473 26 L N 0.799 122.061 121.223 0.066 0.000 2.456 26 L HA 0.316 4.655 4.340 -0.003 0.000 0.257 26 L C 0.283 177.197 176.870 0.074 0.000 1.162 26 L CA -0.251 54.640 54.840 0.084 0.000 0.808 26 L CB 1.171 43.304 42.059 0.124 0.000 1.136 26 L HN 0.561 nan 8.230 nan 0.000 0.466 27 T N 1.097 115.694 114.554 0.071 0.000 2.771 27 T HA 0.394 4.742 4.350 -0.003 0.000 0.281 27 T C -0.264 174.470 174.700 0.057 0.000 0.982 27 T CA -0.620 61.513 62.100 0.054 0.000 0.978 27 T CB 1.071 69.965 68.868 0.043 0.000 0.930 27 T HN 0.528 nan 8.240 nan 0.000 0.447 28 R N 3.624 124.149 120.500 0.043 0.000 2.486 28 R HA 0.673 5.012 4.340 -0.003 0.000 0.286 28 R C -2.508 173.798 176.300 0.010 0.000 0.999 28 R CA -1.598 54.518 56.100 0.027 0.000 0.993 28 R CB 0.298 30.605 30.300 0.013 0.000 1.084 28 R HN 0.304 nan 8.270 nan 0.000 0.487 29 P HA 0.122 nan 4.420 nan 0.000 0.284 29 P C -0.634 176.677 177.300 0.018 0.000 1.253 29 P CA -0.543 62.552 63.100 -0.009 0.000 0.800 29 P CB 1.422 33.107 31.700 -0.025 0.000 0.961 30 V N 4.254 124.189 119.914 0.035 0.000 2.614 30 V HA 0.137 4.255 4.120 -0.003 0.000 0.291 30 V C 2.113 178.236 176.094 0.047 0.000 1.049 30 V CA -0.026 62.322 62.300 0.079 0.000 1.038 30 V CB 0.878 32.788 31.823 0.146 0.000 0.980 30 V HN 0.680 nan 8.190 nan 0.000 0.481 31 R N 2.751 123.250 120.500 -0.002 0.000 2.189 31 R HA 0.102 4.440 4.340 -0.003 0.000 0.203 31 R C -0.414 175.715 176.300 -0.285 0.000 1.012 31 R CA 0.545 56.514 56.100 -0.219 0.000 1.015 31 R CB 0.261 30.245 30.300 -0.526 0.000 0.938 31 R HN 0.663 nan 8.270 nan 0.000 0.472 32 Y N -0.666 119.812 120.300 0.298 0.000 2.429 32 Y HA 0.464 5.012 4.550 -0.002 0.000 0.342 32 Y C -0.565 175.517 175.900 0.303 0.000 1.004 32 Y CA -1.098 57.209 58.100 0.344 0.000 1.075 32 Y CB 2.177 40.903 38.460 0.442 0.000 1.214 32 Y HN -0.357 nan 8.280 nan 0.000 0.455 33 V N 3.852 124.042 119.914 0.460 0.000 2.448 33 V HA 0.473 4.592 4.120 -0.003 0.000 0.295 33 V C -0.796 175.488 176.094 0.316 0.000 1.025 33 V CA -0.887 61.616 62.300 0.337 0.000 0.859 33 V CB 1.698 33.685 31.823 0.274 0.000 0.988 33 V HN 0.553 nan 8.190 nan 0.000 0.431 34 V N 5.858 125.940 119.914 0.281 0.000 2.384 34 V HA 0.411 4.529 4.120 -0.003 0.000 0.287 34 V C -0.066 176.147 176.094 0.198 0.000 1.020 34 V CA -0.663 61.764 62.300 0.212 0.000 0.850 34 V CB 1.811 33.764 31.823 0.216 0.000 0.987 34 V HN 0.585 nan 8.190 nan 0.000 0.436 35 V N 5.254 125.274 119.914 0.177 0.000 2.406 35 V HA 0.580 4.698 4.120 -0.003 0.000 0.272 35 V C 0.431 176.608 176.094 0.139 0.000 1.043 35 V CA 0.073 62.469 62.300 0.161 0.000 0.915 35 V CB 1.385 33.262 31.823 0.090 0.000 0.988 35 V HN 1.052 nan 8.190 nan 0.000 0.466 36 S N 3.874 119.667 115.700 0.154 0.000 2.632 36 S HA 0.794 5.262 4.470 -0.003 0.000 0.289 36 S C -0.930 173.822 174.600 0.252 0.000 1.115 36 S CA -0.819 57.504 58.200 0.205 0.000 0.889 36 S CB 2.309 65.633 63.200 0.207 0.000 1.116 36 S HN 0.931 nan 8.310 nan 0.000 0.486 37 H N -0.967 118.216 119.070 0.188 0.000 2.621 37 H HA 0.568 5.122 4.556 -0.003 0.000 0.360 37 H C 1.063 176.507 175.328 0.193 0.000 1.163 37 H CA -0.250 55.927 56.048 0.215 0.000 1.194 37 H CB 0.334 30.314 29.762 0.363 0.000 1.649 37 H HN 0.711 nan 8.280 nan 0.000 0.532 38 T N -1.314 113.312 114.554 0.119 0.000 2.833 38 T HA 0.036 4.384 4.350 -0.003 0.000 0.269 38 T C 1.531 176.209 174.700 -0.037 0.000 1.054 38 T CA 1.866 64.017 62.100 0.086 0.000 1.135 38 T CB -0.613 68.283 68.868 0.047 0.000 0.869 38 T HN 1.468 nan 8.240 nan 0.000 0.466 39 A N 0.208 122.753 122.820 -0.458 0.000 3.384 39 A HA 0.012 4.331 4.320 -0.003 0.000 0.260 39 A C 1.127 178.571 177.584 -0.233 0.000 1.168 39 A CA 1.338 53.081 52.037 -0.490 0.000 1.253 39 A CB -2.247 16.664 19.000 -0.150 0.000 1.122 39 A HN 1.181 nan 8.150 nan 0.000 0.934 40 G N -0.395 108.303 108.800 -0.170 0.000 2.945 40 G HA2 0.653 4.612 3.960 -0.003 0.000 0.156 40 G HA3 0.653 4.612 3.960 -0.003 0.000 0.156 40 G C 0.426 175.198 174.900 -0.214 0.000 1.375 40 G CA 0.706 45.722 45.100 -0.140 0.000 1.039 40 G HN 1.757 nan 8.290 nan 0.000 0.586 41 S N -0.841 114.737 115.700 -0.204 0.000 2.646 41 S HA 0.536 5.004 4.470 -0.003 0.000 0.276 41 S C 0.012 174.466 174.600 -0.244 0.000 1.222 41 S CA -0.537 57.467 58.200 -0.327 0.000 1.014 41 S CB 1.127 64.171 63.200 -0.259 0.000 0.991 41 S HN 0.891 nan 8.310 nan 0.000 0.533 42 H N -1.179 117.855 119.070 -0.060 0.000 2.523 42 H HA 0.811 5.365 4.556 -0.003 0.000 0.317 42 H C 0.409 175.728 175.328 -0.015 0.000 1.511 42 H CA -1.191 54.853 56.048 -0.007 0.000 1.499 42 H CB -0.239 29.537 29.762 0.024 0.000 1.742 42 H HN 1.079 nan 8.280 nan 0.000 0.750 43 c N -1.114 117.625 118.600 0.231 0.000 3.285 43 c HA 0.540 5.108 4.570 -0.003 0.000 0.325 43 c C -1.220 172.904 174.090 0.057 0.000 1.304 43 c CA -0.489 55.903 56.329 0.105 0.000 1.319 43 c CB 1.705 44.223 42.510 0.013 0.000 1.640 43 c HN 1.084 nan 8.230 nan 0.000 0.477 44 D N -0.137 120.282 120.400 0.032 0.000 2.822 44 D HA 0.325 4.964 4.640 -0.003 0.000 0.327 44 D C -0.115 176.203 176.300 0.030 0.000 1.577 44 D CA 0.338 54.351 54.000 0.021 0.000 0.785 44 D CB -0.020 40.771 40.800 -0.015 0.000 1.199 44 D HN 1.191 nan 8.370 nan 0.000 0.443 45 T N -4.019 110.560 114.554 0.042 0.000 2.923 45 T HA 0.475 4.824 4.350 -0.003 0.000 0.311 45 T C -2.586 172.160 174.700 0.077 0.000 1.183 45 T CA -1.573 60.557 62.100 0.049 0.000 1.020 45 T CB 2.601 71.492 68.868 0.038 0.000 1.165 45 T HN -0.409 nan 8.240 nan 0.000 0.482 46 P HA -0.054 nan 4.420 nan 0.000 0.217 46 P C 1.624 179.008 177.300 0.140 0.000 1.148 46 P CA 1.639 64.832 63.100 0.155 0.000 0.828 46 P CB -0.118 31.649 31.700 0.111 0.000 0.783 47 A N -0.084 122.787 122.820 0.086 0.000 1.855 47 A HA -0.185 4.133 4.320 -0.003 0.000 0.215 47 A C 2.400 180.010 177.584 0.043 0.000 1.191 47 A CA 2.454 54.531 52.037 0.067 0.000 0.613 47 A CB -1.550 17.479 19.000 0.049 0.000 0.829 47 A HN 0.334 nan 8.150 nan 0.000 0.442 48 S N -0.713 115.002 115.700 0.026 0.000 2.345 48 S HA -0.195 4.274 4.470 -0.003 0.000 0.219 48 S C 1.975 176.542 174.600 -0.055 0.000 1.031 48 S CA 1.347 59.547 58.200 -0.001 0.000 0.984 48 S CB -1.379 61.827 63.200 0.010 0.000 0.874 48 S HN 0.554 nan 8.310 nan 0.000 0.451 49 c N 2.497 121.048 118.600 -0.081 0.000 2.403 49 c HA 0.053 4.621 4.570 -0.003 0.000 0.277 49 c C 3.264 177.043 174.090 -0.518 0.000 1.248 49 c CA 0.793 56.954 56.329 -0.279 0.000 1.762 49 c CB -1.865 40.514 42.510 -0.219 0.000 2.014 49 c HN 0.766 nan 8.230 nan 0.000 0.486 50 A N -0.676 122.002 122.820 -0.237 0.000 2.119 50 A HA -0.163 4.156 4.320 -0.003 0.000 0.217 50 A C 2.049 179.622 177.584 -0.018 0.000 1.153 50 A CA 1.760 53.744 52.037 -0.088 0.000 0.692 50 A CB -0.426 18.727 19.000 0.254 0.000 0.799 50 A HN 0.601 nan 8.150 nan 0.000 0.458 51 Q N -0.505 119.265 119.800 -0.049 0.000 2.123 51 Q HA -0.089 4.249 4.340 -0.003 0.000 0.196 51 Q C 2.117 178.081 176.000 -0.060 0.000 0.958 51 Q CA 1.864 57.662 55.803 -0.008 0.000 0.841 51 Q CB -0.422 28.313 28.738 -0.005 0.000 0.915 51 Q HN 0.546 nan 8.270 nan 0.000 0.455 52 Q N 0.305 120.020 119.800 -0.141 0.000 2.014 52 Q HA -0.146 4.193 4.340 -0.003 0.000 0.207 52 Q C 1.889 177.758 176.000 -0.218 0.000 0.993 52 Q CA 2.632 58.333 55.803 -0.170 0.000 0.850 52 Q CB -0.994 27.613 28.738 -0.218 0.000 0.916 52 Q HN 0.420 nan 8.270 nan 0.000 0.417 53 A N 0.146 122.721 122.820 -0.408 0.000 1.896 53 A HA -0.369 3.950 4.320 -0.003 0.000 0.220 53 A C 2.128 179.581 177.584 -0.218 0.000 1.206 53 A CA 2.239 53.925 52.037 -0.585 0.000 0.647 53 A CB -1.025 17.266 19.000 -1.183 0.000 0.828 53 A HN 0.628 nan 8.150 nan 0.000 0.455 54 Q N -0.761 119.097 119.800 0.097 0.000 2.045 54 Q HA -0.239 4.099 4.340 -0.003 0.000 0.206 54 Q C 2.093 178.172 176.000 0.133 0.000 0.991 54 Q CA 1.900 57.876 55.803 0.287 0.000 0.851 54 Q CB -0.203 28.669 28.738 0.223 0.000 0.911 54 Q HN 0.744 nan 8.270 nan 0.000 0.418 55 N N -0.260 118.468 118.700 0.048 0.000 2.011 55 N HA -0.191 4.548 4.740 -0.003 0.000 0.199 55 N C 1.867 177.399 175.510 0.037 0.000 1.047 55 N CA 1.699 54.767 53.050 0.030 0.000 0.863 55 N CB -0.942 37.542 38.487 -0.005 0.000 1.056 55 N HN 0.081 nan 8.380 nan 0.000 0.427 56 V N 1.633 121.538 119.914 -0.014 0.000 2.277 56 V HA -0.294 3.825 4.120 -0.003 0.000 0.253 56 V C 2.594 178.558 176.094 -0.217 0.000 1.067 56 V CA 2.052 64.300 62.300 -0.087 0.000 1.047 56 V CB -0.746 31.001 31.823 -0.127 0.000 0.649 56 V HN 0.449 nan 8.190 nan 0.000 0.447 57 Q N -0.689 119.071 119.800 -0.067 0.000 2.124 57 Q HA -0.218 4.120 4.340 -0.003 0.000 0.202 57 Q C 2.499 178.548 176.000 0.083 0.000 0.977 57 Q CA 1.964 57.788 55.803 0.036 0.000 0.850 57 Q CB -0.168 28.736 28.738 0.277 0.000 0.901 57 Q HN 0.620 nan 8.270 nan 0.000 0.429 58 S N -0.459 115.301 115.700 0.101 0.000 2.359 58 S HA -0.187 4.281 4.470 -0.003 0.000 0.224 58 S C 1.625 176.318 174.600 0.155 0.000 1.035 58 S CA 1.302 59.567 58.200 0.108 0.000 1.018 58 S CB -0.547 62.704 63.200 0.086 0.000 0.876 58 S HN 0.584 nan 8.310 nan 0.000 0.448 59 Y N 2.333 122.639 120.300 0.009 0.000 2.053 59 Y HA -0.218 4.330 4.550 -0.003 0.000 0.277 59 Y C 2.141 178.058 175.900 0.029 0.000 1.159 59 Y CA 2.151 60.267 58.100 0.027 0.000 1.125 59 Y CB -1.498 37.012 38.460 0.082 0.000 0.969 59 Y HN 0.548 nan 8.280 nan 0.000 0.492 60 H N -1.604 117.339 119.070 -0.211 0.000 2.457 60 H HA -0.102 4.452 4.556 -0.003 0.000 0.297 60 H C 2.094 177.315 175.328 -0.178 0.000 1.092 60 H CA 1.223 57.005 56.048 -0.443 0.000 1.309 60 H CB 0.175 29.843 29.762 -0.158 0.000 1.382 60 H HN 0.288 nan 8.280 nan 0.000 0.535 61 V N 0.265 120.247 119.914 0.113 0.000 2.788 61 V HA -0.050 4.068 4.120 -0.003 0.000 0.241 61 V C 2.191 178.327 176.094 0.069 0.000 1.083 61 V CA 0.612 62.981 62.300 0.116 0.000 1.103 61 V CB 0.120 32.018 31.823 0.125 0.000 0.800 61 V HN 0.239 nan 8.190 nan 0.000 0.476 62 R N 1.342 121.883 120.500 0.069 0.000 2.054 62 R HA 0.029 4.367 4.340 -0.003 0.000 0.223 62 R C 2.051 178.374 176.300 0.038 0.000 1.176 62 R CA 1.713 57.845 56.100 0.054 0.000 0.934 62 R CB -1.291 29.042 30.300 0.056 0.000 0.828 62 R HN 0.589 nan 8.270 nan 0.000 0.441 63 N N 0.947 119.689 118.700 0.072 0.000 2.061 63 N HA -0.152 4.586 4.740 -0.003 0.000 0.193 63 N C 1.746 177.239 175.510 -0.029 0.000 1.030 63 N CA 1.231 54.328 53.050 0.079 0.000 0.856 63 N CB -0.179 38.458 38.487 0.249 0.000 1.023 63 N HN 0.113 nan 8.380 nan 0.000 0.424 64 L N -0.677 120.414 121.223 -0.221 0.000 2.567 64 L HA 0.245 4.584 4.340 -0.003 0.000 0.225 64 L C 1.199 177.894 176.870 -0.292 0.000 1.119 64 L CA 0.017 54.570 54.840 -0.478 0.000 0.871 64 L CB -0.138 41.149 42.059 -1.287 0.000 1.036 64 L HN 0.273 nan 8.230 nan 0.000 0.459 65 G N -0.626 108.104 108.800 -0.117 0.000 2.198 65 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.260 65 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.260 65 G C -0.105 174.914 174.900 0.199 0.000 1.025 65 G CA -0.246 44.879 45.100 0.042 0.000 0.769 65 G HN 0.161 nan 8.290 nan 0.000 0.507 66 W N -0.923 120.377 121.300 -0.000 0.000 2.129 66 W HA 0.489 5.147 4.660 -0.003 0.000 0.349 66 W C 1.965 178.490 176.519 0.010 0.000 1.279 66 W CA -0.925 56.415 57.345 -0.008 0.000 1.306 66 W CB -0.259 29.184 29.460 -0.027 0.000 1.140 66 W HN 0.559 nan 8.180 nan 0.000 0.613 67 c N -1.027 117.704 118.600 0.218 0.000 2.491 67 c HA 0.128 4.697 4.570 -0.003 0.000 0.277 67 c C 0.089 174.244 174.090 0.109 0.000 1.455 67 c CA 0.520 56.916 56.329 0.112 0.000 1.758 67 c CB -1.639 40.894 42.510 0.039 0.000 1.745 67 c HN 0.584 nan 8.230 nan 0.000 0.558 68 D N -2.214 118.287 120.400 0.169 0.000 3.058 68 D HA 0.097 4.736 4.640 -0.003 0.000 0.275 68 D C -0.876 175.561 176.300 0.229 0.000 1.089 68 D CA -0.345 53.747 54.000 0.154 0.000 0.722 68 D CB 0.822 41.673 40.800 0.084 0.000 1.454 68 D HN 0.134 nan 8.370 nan 0.000 0.453 69 V N 2.428 122.476 119.914 0.224 0.000 2.872 69 V HA 0.324 4.442 4.120 -0.003 0.000 0.302 69 V C 1.743 177.985 176.094 0.246 0.000 1.166 69 V CA 1.771 64.212 62.300 0.234 0.000 1.298 69 V CB 0.825 32.748 31.823 0.166 0.000 0.894 69 V HN 0.743 nan 8.190 nan 0.000 0.509 70 G N 5.397 114.446 108.800 0.415 0.000 2.421 70 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.216 70 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.216 70 G C 0.327 175.165 174.900 -0.103 0.000 1.171 70 G CA 0.767 45.921 45.100 0.090 0.000 0.775 70 G HN 0.738 nan 8.290 nan 0.000 0.543 71 Y N 0.423 120.830 120.300 0.179 0.000 2.330 71 Y HA 0.199 4.747 4.550 -0.003 0.000 0.341 71 Y C 1.661 177.476 175.900 -0.141 0.000 1.278 71 Y CA -0.399 57.690 58.100 -0.017 0.000 1.453 71 Y CB 0.408 38.868 38.460 0.000 0.000 1.342 71 Y HN -0.051 nan 8.280 nan 0.000 0.590 72 N N 0.197 118.831 118.700 -0.111 0.000 2.409 72 N HA 0.070 4.809 4.740 -0.003 0.000 0.174 72 N C -0.958 174.041 175.510 -0.851 0.000 1.037 72 N CA 0.840 53.633 53.050 -0.428 0.000 0.898 72 N CB 0.342 38.618 38.487 -0.350 0.000 1.010 72 N HN 0.406 nan 8.380 nan 0.000 0.445 73 F N 0.072 119.947 119.950 -0.125 0.000 2.635 73 F HA 0.388 4.914 4.527 -0.003 0.000 0.314 73 F C -1.161 174.551 175.800 -0.147 0.000 1.119 73 F CA -0.965 56.934 58.000 -0.169 0.000 1.000 73 F CB 1.163 39.985 39.000 -0.297 0.000 1.278 73 F HN -0.338 nan 8.300 nan 0.000 0.446 74 L N 4.259 125.504 121.223 0.037 0.000 2.346 74 L HA 0.659 4.998 4.340 -0.003 0.000 0.274 74 L C -0.814 176.011 176.870 -0.075 0.000 1.007 74 L CA -0.652 54.132 54.840 -0.093 0.000 0.818 74 L CB 1.322 43.282 42.059 -0.166 0.000 1.284 74 L HN 0.278 nan 8.230 nan 0.000 0.424 75 I N 1.512 121.950 120.570 -0.219 0.000 2.377 75 I HA 0.626 4.794 4.170 -0.003 0.000 0.293 75 I C 0.714 176.742 176.117 -0.148 0.000 0.987 75 I CA -0.496 60.627 61.300 -0.296 0.000 1.185 75 I CB 1.047 38.536 38.000 -0.853 0.000 1.341 75 I HN 0.658 nan 8.210 nan 0.000 0.455 76 G N 3.788 112.594 108.800 0.010 0.000 2.461 76 G HA2 0.444 4.402 3.960 -0.003 0.000 0.329 76 G HA3 0.444 4.402 3.960 -0.003 0.000 0.329 76 G C 0.217 175.150 174.900 0.055 0.000 1.170 76 G CA -0.343 44.781 45.100 0.040 0.000 0.935 76 G HN 0.671 nan 8.290 nan 0.000 0.492 77 E N -0.236 120.019 120.200 0.092 0.000 2.502 77 E HA -0.051 4.298 4.350 -0.003 0.000 0.194 77 E C 1.049 177.685 176.600 0.061 0.000 1.062 77 E CA 0.305 56.761 56.400 0.093 0.000 0.867 77 E CB 0.366 30.136 29.700 0.118 0.000 0.888 77 E HN 0.632 nan 8.360 nan 0.000 0.510 78 D N -0.496 119.947 120.400 0.073 0.000 2.347 78 D HA -0.061 4.577 4.640 -0.003 0.000 0.215 78 D C 1.377 177.707 176.300 0.050 0.000 0.976 78 D CA 0.940 54.982 54.000 0.070 0.000 0.884 78 D CB 0.039 40.908 40.800 0.115 0.000 0.915 78 D HN 0.187 nan 8.370 nan 0.000 0.526 79 G N -0.290 108.533 108.800 0.038 0.000 2.176 79 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.232 79 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.232 79 G C -0.019 174.861 174.900 -0.033 0.000 0.986 79 G CA 0.195 45.295 45.100 0.000 0.000 0.643 79 G HN 0.384 nan 8.290 nan 0.000 0.522 80 L N 0.206 121.418 121.223 -0.020 0.000 2.322 80 L HA 0.796 5.134 4.340 -0.003 0.000 0.269 80 L C 0.320 177.088 176.870 -0.169 0.000 1.012 80 L CA -1.482 53.279 54.840 -0.132 0.000 0.815 80 L CB 2.028 43.942 42.059 -0.242 0.000 1.295 80 L HN -0.108 nan 8.230 nan 0.000 0.438 81 V N 1.058 120.809 119.914 -0.272 0.000 2.394 81 V HA 0.290 4.408 4.120 -0.003 0.000 0.282 81 V C -0.891 175.000 176.094 -0.339 0.000 1.031 81 V CA -0.448 61.727 62.300 -0.209 0.000 0.881 81 V CB 1.099 32.808 31.823 -0.191 0.000 0.982 81 V HN 0.378 nan 8.190 nan 0.000 0.451 82 Y N 2.411 122.644 120.300 -0.111 0.000 2.341 82 Y HA 0.295 4.844 4.550 -0.003 0.000 0.340 82 Y C 0.780 176.662 175.900 -0.030 0.000 0.997 82 Y CA -0.407 57.588 58.100 -0.176 0.000 1.149 82 Y CB 1.001 39.162 38.460 -0.499 0.000 1.171 82 Y HN 0.660 nan 8.280 nan 0.000 0.494 83 E N 2.558 122.882 120.200 0.206 0.000 2.585 83 E HA 0.070 4.418 4.350 -0.003 0.000 0.252 83 E C 0.435 177.117 176.600 0.138 0.000 0.981 83 E CA 0.279 56.802 56.400 0.204 0.000 0.943 83 E CB 0.482 30.331 29.700 0.247 0.000 0.923 83 E HN 0.952 nan 8.360 nan 0.000 0.486 84 G N 4.089 112.742 108.800 -0.244 0.000 3.226 84 G HA2 0.014 3.972 3.960 -0.003 0.000 0.190 84 G HA3 0.014 3.972 3.960 -0.003 0.000 0.190 84 G C 0.642 175.423 174.900 -0.198 0.000 1.988 84 G CA -0.336 44.667 45.100 -0.161 0.000 0.859 84 G HN 0.572 nan 8.290 nan 0.000 0.631 85 R N 0.116 120.422 120.500 -0.324 0.000 2.359 85 R HA 0.346 4.685 4.340 -0.003 0.000 0.231 85 R C 0.954 177.061 176.300 -0.322 0.000 0.913 85 R CA 0.544 56.511 56.100 -0.222 0.000 1.075 85 R CB 0.047 30.267 30.300 -0.132 0.000 1.087 85 R HN 0.795 nan 8.270 nan 0.000 0.515 86 G N -0.090 108.302 108.800 -0.679 0.000 2.796 86 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.571 86 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.571 86 G C -0.107 174.567 174.900 -0.376 0.000 1.370 86 G CA -0.330 44.430 45.100 -0.566 0.000 0.856 86 G HN 0.427 nan 8.290 nan 0.000 0.538 87 W N -0.115 121.245 121.300 0.100 0.000 2.905 87 W HA 0.210 4.868 4.660 -0.003 0.000 0.251 87 W C 2.080 178.646 176.519 0.078 0.000 1.305 87 W CA 0.530 57.977 57.345 0.170 0.000 1.465 87 W CB 0.118 29.685 29.460 0.178 0.000 1.122 87 W HN 0.567 nan 8.180 nan 0.000 0.659 88 N N -0.371 118.470 118.700 0.234 0.000 2.197 88 N HA 0.087 4.825 4.740 -0.003 0.000 0.201 88 N C -0.168 175.393 175.510 0.084 0.000 1.148 88 N CA 0.027 53.167 53.050 0.150 0.000 0.883 88 N CB 0.552 39.116 38.487 0.127 0.000 1.012 88 N HN -0.182 nan 8.380 nan 0.000 0.507 89 I N 1.560 122.158 120.570 0.047 0.000 2.362 89 I HA 0.165 4.334 4.170 -0.003 0.000 0.289 89 I C 0.300 176.430 176.117 0.021 0.000 0.994 89 I CA -1.108 60.203 61.300 0.018 0.000 1.158 89 I CB 1.286 39.278 38.000 -0.013 0.000 1.315 89 I HN 0.062 nan 8.210 nan 0.000 0.451 90 K N 4.194 124.611 120.400 0.028 0.000 2.511 90 K HA 0.214 4.532 4.320 -0.003 0.000 0.280 90 K C 0.356 176.963 176.600 0.012 0.000 1.008 90 K CA 0.195 56.505 56.287 0.039 0.000 1.050 90 K CB 0.575 33.083 32.500 0.013 0.000 0.889 90 K HN 0.897 nan 8.250 nan 0.000 0.484 91 G N 1.663 110.510 108.800 0.077 0.000 2.613 91 G HA2 0.622 4.580 3.960 -0.003 0.000 0.303 91 G HA3 0.622 4.580 3.960 -0.003 0.000 0.303 91 G C -1.296 173.603 174.900 -0.001 0.000 1.312 91 G CA -0.653 44.487 45.100 0.068 0.000 1.036 91 G HN 0.690 nan 8.290 nan 0.000 0.513 92 A N -0.402 122.336 122.820 -0.137 0.000 2.709 92 A HA 0.630 4.948 4.320 -0.003 0.000 0.332 92 A C -0.118 177.331 177.584 -0.226 0.000 1.241 92 A CA -0.352 51.432 52.037 -0.421 0.000 0.782 92 A CB -0.109 18.216 19.000 -1.126 0.000 1.109 92 A HN 1.093 nan 8.150 nan 0.000 0.472 93 H N -1.552 117.431 119.070 -0.144 0.000 3.787 93 H HA 0.586 5.140 4.556 -0.003 0.000 0.262 93 H C 0.361 175.657 175.328 -0.053 0.000 1.181 93 H CA 0.603 56.602 56.048 -0.080 0.000 1.159 93 H CB 0.633 30.397 29.762 0.003 0.000 1.563 93 H HN 0.603 nan 8.280 nan 0.000 0.699 94 A N 0.842 123.386 122.820 -0.460 0.000 2.524 94 A HA 0.657 4.976 4.320 -0.003 0.000 0.267 94 A C 0.934 178.534 177.584 0.026 0.000 0.881 94 A CA 0.156 52.102 52.037 -0.151 0.000 1.077 94 A CB -0.304 18.557 19.000 -0.232 0.000 1.220 94 A HN 1.095 nan 8.150 nan 0.000 0.488 95 G N 0.606 109.402 108.800 -0.007 0.000 2.758 95 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.686 95 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.686 95 G C -1.438 173.467 174.900 0.009 0.000 1.389 95 G CA -0.175 44.947 45.100 0.038 0.000 0.845 95 G HN 0.263 nan 8.290 nan 0.000 0.572 96 P HA 0.008 nan 4.420 nan 0.000 0.230 96 P C 1.424 178.686 177.300 -0.064 0.000 1.158 96 P CA 1.751 64.827 63.100 -0.040 0.000 0.769 96 P CB 0.140 31.815 31.700 -0.042 0.000 0.807 97 T N -1.741 112.770 114.554 -0.072 0.000 2.937 97 T HA -0.017 4.332 4.350 -0.003 0.000 0.260 97 T C 1.088 175.526 174.700 -0.436 0.000 1.051 97 T CA 1.119 63.051 62.100 -0.279 0.000 1.141 97 T CB -0.434 68.213 68.868 -0.369 0.000 0.879 97 T HN 0.208 nan 8.240 nan 0.000 0.459 98 W N 1.344 122.603 121.300 -0.069 0.000 2.762 98 W HA 0.293 4.952 4.660 -0.003 0.000 0.265 98 W C 2.019 178.510 176.519 -0.047 0.000 1.263 98 W CA -0.612 56.698 57.345 -0.059 0.000 1.411 98 W CB -0.405 29.013 29.460 -0.071 0.000 1.065 98 W HN 0.070 nan 8.180 nan 0.000 0.609 99 N N 1.246 119.983 118.700 0.062 0.000 2.094 99 N HA -0.156 4.582 4.740 -0.003 0.000 0.191 99 N C -0.884 174.677 175.510 0.085 0.000 1.023 99 N CA 1.661 54.712 53.050 0.003 0.000 0.857 99 N CB -1.954 36.474 38.487 -0.099 0.000 1.013 99 N HN 0.134 nan 8.380 nan 0.000 0.426 100 P HA 0.055 nan 4.420 nan 0.000 0.245 100 P C 0.662 178.021 177.300 0.097 0.000 1.212 100 P CA 0.812 63.942 63.100 0.051 0.000 0.774 100 P CB -0.158 31.543 31.700 0.002 0.000 0.999 101 I N -3.957 116.708 120.570 0.158 0.000 3.817 101 I HA 0.328 4.497 4.170 -0.003 0.000 0.322 101 I C -0.432 175.930 176.117 0.408 0.000 1.512 101 I CA -0.580 60.863 61.300 0.240 0.000 1.066 101 I CB 0.393 38.515 38.000 0.203 0.000 1.336 101 I HN -0.229 nan 8.210 nan 0.000 0.539 102 S N 0.403 116.346 115.700 0.405 0.000 2.627 102 S HA 0.762 5.231 4.470 -0.003 0.000 0.283 102 S C -0.993 173.839 174.600 0.387 0.000 1.127 102 S CA -0.685 57.800 58.200 0.476 0.000 0.863 102 S CB 2.607 66.151 63.200 0.573 0.000 1.121 102 S HN 0.123 nan 8.310 nan 0.000 0.479 103 I N 1.218 121.989 120.570 0.336 0.000 2.378 103 I HA 0.628 4.796 4.170 -0.003 0.000 0.291 103 I C 0.349 176.522 176.117 0.093 0.000 0.992 103 I CA -0.016 61.424 61.300 0.234 0.000 1.154 103 I CB 1.322 39.515 38.000 0.322 0.000 1.315 103 I HN 0.968 nan 8.210 nan 0.000 0.448 104 G N 7.889 116.507 108.800 -0.304 0.000 2.370 104 G HA2 0.630 4.588 3.960 -0.003 0.000 0.317 104 G HA3 0.630 4.588 3.960 -0.003 0.000 0.317 104 G C -0.784 174.020 174.900 -0.160 0.000 1.162 104 G CA -0.456 44.299 45.100 -0.575 0.000 0.922 104 G HN 0.687 nan 8.290 nan 0.000 0.454 105 I N -0.080 120.505 120.570 0.024 0.000 2.433 105 I HA 0.799 4.967 4.170 -0.003 0.000 0.292 105 I C -0.573 175.565 176.117 0.035 0.000 1.001 105 I CA -0.782 60.556 61.300 0.063 0.000 1.119 105 I CB 2.567 40.626 38.000 0.099 0.000 1.289 105 I HN 0.306 nan 8.210 nan 0.000 0.438 106 S N 5.758 121.369 115.700 -0.147 0.000 2.519 106 S HA 0.612 5.081 4.470 -0.003 0.000 0.309 106 S C -0.813 173.752 174.600 -0.059 0.000 1.100 106 S CA -0.507 57.544 58.200 -0.249 0.000 1.059 106 S CB 0.718 63.183 63.200 -1.225 0.000 1.008 106 S HN 0.518 nan 8.310 nan 0.000 0.478 107 F N 3.602 123.500 119.950 -0.086 0.000 2.412 107 F HA 0.345 4.870 4.527 -0.002 0.000 0.348 107 F C 0.903 176.753 175.800 0.083 0.000 1.102 107 F CA -0.477 57.505 58.000 -0.030 0.000 1.196 107 F CB 0.893 39.784 39.000 -0.181 0.000 1.144 107 F HN 0.328 nan 8.300 nan 0.000 0.541 108 M N 3.914 123.636 119.600 0.205 0.000 2.319 108 M HA 0.415 4.893 4.480 -0.003 0.000 0.343 108 M C 0.336 176.806 176.300 0.284 0.000 1.364 108 M CA 0.156 55.543 55.300 0.144 0.000 1.292 108 M CB 0.053 32.643 32.600 -0.016 0.000 1.432 108 M HN 0.840 nan 8.290 nan 0.000 0.448 109 G N 1.819 110.758 108.800 0.231 0.000 2.367 109 G HA2 0.064 4.022 3.960 -0.003 0.000 0.272 109 G HA3 0.064 4.022 3.960 -0.003 0.000 0.272 109 G C -2.068 172.637 174.900 -0.325 0.000 1.271 109 G CA -0.797 44.269 45.100 -0.057 0.000 0.893 109 G HN 0.500 nan 8.290 nan 0.000 0.485 110 N N -0.344 117.939 118.700 -0.695 0.000 2.480 110 N HA 0.452 5.190 4.740 -0.003 0.000 0.289 110 N C -1.421 173.762 175.510 -0.545 0.000 1.073 110 N CA -0.421 52.349 53.050 -0.468 0.000 0.885 110 N CB 1.558 39.852 38.487 -0.321 0.000 1.421 110 N HN 0.460 nan 8.380 nan 0.000 0.503 111 Y N 2.776 123.300 120.300 0.373 0.000 2.736 111 Y HA 0.274 4.823 4.550 -0.003 0.000 0.293 111 Y C 1.717 177.661 175.900 0.074 0.000 1.062 111 Y CA -0.440 57.756 58.100 0.160 0.000 1.247 111 Y CB 0.459 38.963 38.460 0.073 0.000 1.200 111 Y HN 0.421 nan 8.280 nan 0.000 0.552 112 M N 0.721 120.395 119.600 0.124 0.000 2.099 112 M HA -0.141 4.337 4.480 -0.003 0.000 0.262 112 M C 1.081 177.406 176.300 0.041 0.000 1.067 112 M CA 1.782 57.123 55.300 0.068 0.000 1.124 112 M CB -0.538 32.094 32.600 0.054 0.000 1.353 112 M HN 0.548 nan 8.290 nan 0.000 0.410 113 N N -1.123 117.595 118.700 0.030 0.000 2.273 113 N HA 0.061 4.799 4.740 -0.003 0.000 0.192 113 N C 0.684 176.216 175.510 0.037 0.000 1.132 113 N CA -0.070 52.995 53.050 0.023 0.000 0.887 113 N CB 0.337 38.829 38.487 0.009 0.000 1.048 113 N HN 0.147 nan 8.380 nan 0.000 0.490 114 R N 1.458 121.987 120.500 0.049 0.000 2.589 114 R HA 0.533 4.872 4.340 -0.003 0.000 0.293 114 R C -0.904 175.520 176.300 0.207 0.000 0.963 114 R CA -0.744 55.406 56.100 0.084 0.000 0.905 114 R CB 1.544 31.865 30.300 0.036 0.000 1.144 114 R HN -0.009 nan 8.270 nan 0.000 0.459 115 V N 1.065 121.105 119.914 0.209 0.000 2.850 115 V HA 0.706 4.824 4.120 -0.003 0.000 0.315 115 V C -2.439 173.847 176.094 0.320 0.000 1.064 115 V CA -2.219 60.225 62.300 0.239 0.000 0.979 115 V CB 1.460 33.339 31.823 0.094 0.000 1.039 115 V HN 0.765 nan 8.190 nan 0.000 0.452 116 P HA 0.433 nan 4.420 nan 0.000 0.279 116 P C -2.815 174.579 177.300 0.157 0.000 1.252 116 P CA -1.763 61.470 63.100 0.221 0.000 0.811 116 P CB 0.705 32.378 31.700 -0.046 0.000 1.035 117 P HA 0.221 nan 4.420 nan 0.000 0.277 117 P C -2.078 175.281 177.300 0.099 0.000 1.240 117 P CA -1.736 61.426 63.100 0.103 0.000 0.798 117 P CB -0.280 31.466 31.700 0.077 0.000 0.979 118 P HA -0.243 nan 4.420 nan 0.000 0.222 118 P C 1.566 178.904 177.300 0.064 0.000 1.157 118 P CA 2.220 65.361 63.100 0.068 0.000 0.905 118 P CB -0.231 31.497 31.700 0.046 0.000 0.792 119 R N -0.731 119.798 120.500 0.048 0.000 2.096 119 R HA -0.019 4.320 4.340 -0.003 0.000 0.235 119 R C 2.282 178.597 176.300 0.024 0.000 1.127 119 R CA 1.589 57.706 56.100 0.028 0.000 0.968 119 R CB -1.491 28.820 30.300 0.018 0.000 0.861 119 R HN 0.120 nan 8.270 nan 0.000 0.440 120 A N 2.253 125.105 122.820 0.053 0.000 1.898 120 A HA -0.024 4.294 4.320 -0.003 0.000 0.216 120 A C 2.325 179.958 177.584 0.081 0.000 1.181 120 A CA 0.944 52.988 52.037 0.012 0.000 0.620 120 A CB -0.490 18.560 19.000 0.083 0.000 0.819 120 A HN 0.204 nan 8.150 nan 0.000 0.442 121 L N -1.107 120.248 121.223 0.219 0.000 2.079 121 L HA -0.206 4.133 4.340 -0.003 0.000 0.210 121 L C 2.853 179.792 176.870 0.115 0.000 1.081 121 L CA 1.563 56.576 54.840 0.288 0.000 0.752 121 L CB -0.551 41.659 42.059 0.252 0.000 0.896 121 L HN 0.423 nan 8.230 nan 0.000 0.433 122 R N -0.391 120.133 120.500 0.039 0.000 2.093 122 R HA -0.031 4.307 4.340 -0.003 0.000 0.224 122 R C 2.446 178.708 176.300 -0.063 0.000 1.101 122 R CA 1.045 57.130 56.100 -0.024 0.000 0.979 122 R CB -0.273 30.015 30.300 -0.020 0.000 0.877 122 R HN 0.300 nan 8.270 nan 0.000 0.441 123 A N 1.264 124.041 122.820 -0.071 0.000 1.933 123 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 123 A C 2.315 179.811 177.584 -0.146 0.000 1.175 123 A CA 1.749 53.717 52.037 -0.115 0.000 0.628 123 A CB -0.511 18.407 19.000 -0.136 0.000 0.814 123 A HN 0.390 nan 8.150 nan 0.000 0.444 124 A N -0.867 121.872 122.820 -0.134 0.000 1.873 124 A HA -0.161 4.158 4.320 -0.003 0.000 0.215 124 A C 2.043 179.545 177.584 -0.137 0.000 1.186 124 A CA 1.491 53.466 52.037 -0.103 0.000 0.616 124 A CB -0.490 18.575 19.000 0.108 0.000 0.823 124 A HN 0.610 nan 8.150 nan 0.000 0.442 125 Q N -1.015 118.661 119.800 -0.206 0.000 2.472 125 Q HA -0.043 4.296 4.340 -0.003 0.000 0.208 125 Q C 1.380 177.267 176.000 -0.189 0.000 0.958 125 Q CA 0.768 56.388 55.803 -0.306 0.000 0.932 125 Q CB -0.070 28.414 28.738 -0.424 0.000 1.007 125 Q HN 0.706 nan 8.270 nan 0.000 0.508 126 N N -0.178 118.436 118.700 -0.143 0.000 2.387 126 N HA -0.056 4.682 4.740 -0.003 0.000 0.176 126 N C 1.345 176.793 175.510 -0.103 0.000 1.022 126 N CA 0.173 53.157 53.050 -0.110 0.000 0.883 126 N CB 0.172 38.602 38.487 -0.097 0.000 1.019 126 N HN 0.091 nan 8.380 nan 0.000 0.435 127 L N 0.751 121.900 121.223 -0.124 0.000 2.083 127 L HA 0.010 4.349 4.340 -0.003 0.000 0.209 127 L C 1.625 178.488 176.870 -0.012 0.000 1.083 127 L CA 1.477 56.246 54.840 -0.118 0.000 0.752 127 L CB -0.432 41.467 42.059 -0.266 0.000 0.899 127 L HN 0.230 nan 8.230 nan 0.000 0.433 128 L N -1.054 120.118 121.223 -0.085 0.000 2.023 128 L HA -0.111 4.228 4.340 -0.003 0.000 0.205 128 L C 2.698 179.466 176.870 -0.171 0.000 1.073 128 L CA 1.094 55.843 54.840 -0.152 0.000 0.745 128 L CB -1.107 40.855 42.059 -0.162 0.000 0.900 128 L HN 0.329 nan 8.230 nan 0.000 0.435 129 A N -0.601 122.149 122.820 -0.116 0.000 1.917 129 A HA -0.318 4.001 4.320 -0.003 0.000 0.219 129 A C 2.498 180.009 177.584 -0.121 0.000 1.182 129 A CA 2.113 54.095 52.037 -0.092 0.000 0.633 129 A CB -1.333 17.621 19.000 -0.077 0.000 0.819 129 A HN 0.613 nan 8.150 nan 0.000 0.448 130 c N -0.715 117.814 118.600 -0.119 0.000 2.440 130 c HA 0.096 4.665 4.570 -0.003 0.000 0.278 130 c C 2.920 176.829 174.090 -0.301 0.000 1.295 130 c CA 1.054 57.307 56.329 -0.127 0.000 1.738 130 c CB -1.609 40.883 42.510 -0.030 0.000 1.987 130 c HN 0.617 nan 8.230 nan 0.000 0.492 131 G N -0.043 108.470 108.800 -0.478 0.000 2.432 131 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.219 131 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.219 131 G C 1.710 176.186 174.900 -0.707 0.000 1.135 131 G CA 1.313 45.698 45.100 -1.191 0.000 0.767 131 G HN 0.462 nan 8.290 nan 0.000 0.550 132 V N 1.219 120.894 119.914 -0.398 0.000 2.379 132 V HA -0.025 4.094 4.120 -0.003 0.000 0.245 132 V C 3.272 179.253 176.094 -0.188 0.000 1.044 132 V CA 1.817 63.986 62.300 -0.218 0.000 1.036 132 V CB -0.556 31.221 31.823 -0.076 0.000 0.664 132 V HN 0.446 nan 8.190 nan 0.000 0.453 133 A N -0.480 122.231 122.820 -0.182 0.000 1.972 133 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 133 A C 2.114 179.603 177.584 -0.158 0.000 1.169 133 A CA 1.533 53.489 52.037 -0.136 0.000 0.635 133 A CB -0.443 18.491 19.000 -0.110 0.000 0.810 133 A HN 0.526 nan 8.150 nan 0.000 0.446 134 L N -1.481 119.594 121.223 -0.246 0.000 2.492 134 L HA 0.163 4.501 4.340 -0.003 0.000 0.223 134 L C 1.627 178.364 176.870 -0.220 0.000 1.132 134 L CA 0.538 55.233 54.840 -0.241 0.000 0.850 134 L CB -0.214 41.626 42.059 -0.364 0.000 0.966 134 L HN 0.571 nan 8.230 nan 0.000 0.454 135 G N -0.091 108.569 108.800 -0.233 0.000 2.182 135 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.248 135 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.248 135 G C 0.831 175.608 174.900 -0.206 0.000 1.042 135 G CA 0.397 45.395 45.100 -0.171 0.000 0.775 135 G HN 0.434 nan 8.290 nan 0.000 0.501 136 A N -1.137 121.460 122.820 -0.372 0.000 2.030 136 A HA 0.667 4.986 4.320 -0.003 0.000 0.215 136 A C 1.142 178.577 177.584 -0.248 0.000 1.164 136 A CA 0.982 52.794 52.037 -0.374 0.000 0.697 136 A CB 0.248 18.715 19.000 -0.889 0.000 0.827 136 A HN 0.703 nan 8.150 nan 0.000 0.457 137 L N 0.089 121.125 121.223 -0.311 0.000 2.354 137 L HA 0.421 4.759 4.340 -0.003 0.000 0.269 137 L C -0.051 176.781 176.870 -0.064 0.000 1.005 137 L CA -0.992 53.738 54.840 -0.184 0.000 0.819 137 L CB 1.732 43.570 42.059 -0.369 0.000 1.311 137 L HN 0.210 nan 8.230 nan 0.000 0.423 138 R N 0.322 120.843 120.500 0.035 0.000 2.734 138 R HA -0.005 4.334 4.340 -0.003 0.000 0.266 138 R C 1.324 177.718 176.300 0.156 0.000 1.044 138 R CA 0.386 56.525 56.100 0.065 0.000 1.128 138 R CB 0.699 31.030 30.300 0.053 0.000 1.010 138 R HN 0.834 nan 8.270 nan 0.000 0.461 139 S N 1.242 117.001 115.700 0.098 0.000 2.402 139 S HA -0.137 4.331 4.470 -0.003 0.000 0.229 139 S C 0.950 175.649 174.600 0.164 0.000 1.021 139 S CA 1.164 59.437 58.200 0.122 0.000 0.974 139 S CB -0.093 63.141 63.200 0.056 0.000 0.800 139 S HN 0.787 nan 8.310 nan 0.000 0.484 140 N N 1.207 119.967 118.700 0.100 0.000 2.671 140 N HA 0.126 4.865 4.740 -0.003 0.000 0.303 140 N C -0.263 175.267 175.510 0.032 0.000 1.351 140 N CA -0.893 52.177 53.050 0.033 0.000 0.991 140 N CB -0.872 37.602 38.487 -0.022 0.000 1.307 140 N HN 0.671 nan 8.380 nan 0.000 0.512 141 Y N -0.243 120.160 120.300 0.172 0.000 2.296 141 Y HA 0.503 5.051 4.550 -0.003 0.000 0.343 141 Y C -0.089 175.931 175.900 0.199 0.000 1.292 141 Y CA -0.897 57.243 58.100 0.068 0.000 1.490 141 Y CB 0.458 38.919 38.460 0.002 0.000 1.359 141 Y HN 0.031 nan 8.280 nan 0.000 0.599 142 E N 0.604 120.962 120.200 0.263 0.000 2.212 142 E HA 0.600 4.948 4.350 -0.003 0.000 0.268 142 E C -1.532 175.352 176.600 0.474 0.000 0.902 142 E CA -1.181 55.396 56.400 0.294 0.000 0.779 142 E CB 2.596 32.480 29.700 0.307 0.000 1.172 142 E HN 0.493 nan 8.360 nan 0.000 0.409 143 V N 3.449 123.596 119.914 0.389 0.000 2.459 143 V HA 0.352 4.471 4.120 -0.003 0.000 0.295 143 V C -0.233 175.981 176.094 0.201 0.000 1.029 143 V CA -0.754 61.791 62.300 0.408 0.000 0.874 143 V CB 1.359 33.529 31.823 0.579 0.000 0.985 143 V HN 0.519 nan 8.190 nan 0.000 0.438 144 K N 2.446 122.936 120.400 0.151 0.000 2.281 144 K HA 0.657 4.976 4.320 -0.003 0.000 0.242 144 K C 0.139 176.834 176.600 0.158 0.000 0.971 144 K CA -0.482 55.818 56.287 0.022 0.000 0.834 144 K CB 2.282 34.657 32.500 -0.207 0.000 1.181 144 K HN 0.800 nan 8.250 nan 0.000 0.435 145 G N -0.534 108.416 108.800 0.251 0.000 2.400 145 G HA2 0.115 4.074 3.960 -0.003 0.000 0.301 145 G HA3 0.115 4.074 3.960 -0.003 0.000 0.301 145 G C 0.705 175.742 174.900 0.229 0.000 1.154 145 G CA -0.198 45.084 45.100 0.304 0.000 0.852 145 G HN 0.830 nan 8.290 nan 0.000 0.511 146 H N 1.446 120.566 119.070 0.084 0.000 2.319 146 H HA -0.205 4.350 4.556 -0.002 0.000 0.297 146 H C 2.615 177.932 175.328 -0.018 0.000 1.097 146 H CA 1.768 57.837 56.048 0.035 0.000 1.285 146 H CB 0.273 30.087 29.762 0.087 0.000 1.368 146 H HN 0.610 nan 8.280 nan 0.000 0.495 147 R N 0.327 120.831 120.500 0.007 0.000 2.303 147 R HA -0.106 4.233 4.340 -0.003 0.000 0.225 147 R C 0.856 177.107 176.300 -0.081 0.000 1.114 147 R CA 1.661 57.674 56.100 -0.144 0.000 1.007 147 R CB -0.050 30.082 30.300 -0.280 0.000 0.861 147 R HN 0.354 nan 8.270 nan 0.000 0.471 148 D N 0.826 121.235 120.400 0.014 0.000 2.323 148 D HA -0.041 4.597 4.640 -0.003 0.000 0.209 148 D C 1.547 177.791 176.300 -0.094 0.000 0.973 148 D CA 1.204 55.208 54.000 0.006 0.000 0.874 148 D CB 0.758 41.590 40.800 0.055 0.000 0.930 148 D HN 0.356 nan 8.370 nan 0.000 0.521 149 V N -3.704 116.125 119.914 -0.142 0.000 3.382 149 V HA 0.333 4.451 4.120 -0.003 0.000 0.296 149 V C 0.017 176.100 176.094 -0.018 0.000 1.529 149 V CA -0.267 61.922 62.300 -0.184 0.000 1.048 149 V CB 0.687 32.057 31.823 -0.754 0.000 0.878 149 V HN -0.196 nan 8.190 nan 0.000 0.442 150 Q N 1.310 121.093 119.800 -0.027 0.000 2.435 150 Q HA 0.473 4.811 4.340 -0.003 0.000 0.282 150 Q C -3.208 172.725 176.000 -0.111 0.000 1.020 150 Q CA -1.322 54.462 55.803 -0.031 0.000 0.820 150 Q CB 3.005 31.729 28.738 -0.023 0.000 1.436 150 Q HN 0.172 nan 8.270 nan 0.000 0.395 151 P HA 0.228 nan 4.420 nan 0.000 0.287 151 P C -0.545 176.670 177.300 -0.142 0.000 1.307 151 P CA 0.119 63.162 63.100 -0.095 0.000 0.777 151 P CB 1.087 32.757 31.700 -0.049 0.000 0.883 152 T N 1.928 116.377 114.554 -0.176 0.000 2.800 152 T HA 0.164 4.512 4.350 -0.003 0.000 0.327 152 T C 0.364 174.967 174.700 -0.163 0.000 1.838 152 T CA -0.557 61.435 62.100 -0.179 0.000 1.024 152 T CB 0.095 68.756 68.868 -0.346 0.000 1.755 152 T HN 0.072 nan 8.240 nan 0.000 0.507 153 L N 1.871 123.039 121.223 -0.092 0.000 2.509 153 L HA 0.293 4.631 4.340 -0.003 0.000 0.222 153 L C 1.599 178.390 176.870 -0.132 0.000 1.123 153 L CA 0.233 55.014 54.840 -0.098 0.000 0.856 153 L CB 0.070 42.116 42.059 -0.022 0.000 0.985 153 L HN 0.672 nan 8.230 nan 0.000 0.456 154 S N 2.067 117.724 115.700 -0.072 0.000 2.525 154 S HA 0.088 4.556 4.470 -0.003 0.000 0.285 154 S C -1.664 172.875 174.600 -0.101 0.000 1.283 154 S CA -0.980 57.155 58.200 -0.108 0.000 1.072 154 S CB 0.556 63.947 63.200 0.318 0.000 0.867 154 S HN 0.027 nan 8.310 nan 0.000 0.492 155 P HA 0.289 nan 4.420 nan 0.000 0.259 155 P C 0.358 177.239 177.300 -0.700 0.000 1.530 155 P CA 0.118 62.905 63.100 -0.521 0.000 1.022 155 P CB -0.520 31.053 31.700 -0.212 0.000 1.514 156 G N 1.428 109.953 108.800 -0.459 0.000 3.019 156 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.686 156 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.686 156 G C 0.165 175.038 174.900 -0.046 0.000 1.056 156 G CA -0.483 44.535 45.100 -0.136 0.000 0.774 156 G HN -0.011 nan 8.290 nan 0.000 0.583 157 D N 1.317 121.703 120.400 -0.024 0.000 2.154 157 D HA -0.184 4.454 4.640 -0.003 0.000 0.190 157 D C 2.574 178.885 176.300 0.018 0.000 1.003 157 D CA 1.774 55.773 54.000 -0.001 0.000 0.849 157 D CB 0.024 40.819 40.800 -0.008 0.000 0.942 157 D HN 0.495 nan 8.370 nan 0.000 0.446 158 R N -0.004 120.508 120.500 0.020 0.000 2.080 158 R HA -0.107 4.232 4.340 -0.003 0.000 0.236 158 R C 2.363 178.629 176.300 -0.057 0.000 1.137 158 R CA 0.516 56.620 56.100 0.006 0.000 0.943 158 R CB -1.327 29.006 30.300 0.054 0.000 0.846 158 R HN 0.268 nan 8.270 nan 0.000 0.431 159 L N 0.189 121.368 121.223 -0.074 0.000 2.017 159 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 159 L C 2.278 178.959 176.870 -0.315 0.000 1.073 159 L CA 1.638 56.315 54.840 -0.272 0.000 0.745 159 L CB -1.106 40.705 42.059 -0.413 0.000 0.894 159 L HN 0.143 nan 8.230 nan 0.000 0.432 160 Y N 0.798 120.907 120.300 -0.318 0.000 2.114 160 Y HA -0.343 4.206 4.550 -0.001 0.000 0.282 160 Y C 2.693 178.374 175.900 -0.365 0.000 1.165 160 Y CA 2.453 60.358 58.100 -0.325 0.000 1.148 160 Y CB -0.360 37.967 38.460 -0.221 0.000 0.972 160 Y HN 0.477 nan 8.280 nan 0.000 0.504 161 E N 0.055 120.160 120.200 -0.158 0.000 2.070 161 E HA -0.266 4.082 4.350 -0.003 0.000 0.197 161 E C 2.227 178.608 176.600 -0.366 0.000 1.004 161 E CA 2.057 58.328 56.400 -0.214 0.000 0.805 161 E CB -0.404 29.241 29.700 -0.091 0.000 0.744 161 E HN 0.630 nan 8.360 nan 0.000 0.451 162 I N 1.472 121.826 120.570 -0.360 0.000 2.142 162 I HA -0.289 3.879 4.170 -0.003 0.000 0.240 162 I C 2.679 178.366 176.117 -0.715 0.000 1.078 162 I CA 1.323 62.388 61.300 -0.391 0.000 1.343 162 I CB -0.525 37.295 38.000 -0.300 0.000 1.046 162 I HN 0.332 nan 8.210 nan 0.000 0.405 163 I N -0.963 118.956 120.570 -1.085 0.000 2.567 163 I HA -0.282 3.886 4.170 -0.003 0.000 0.257 163 I C 2.138 177.558 176.117 -1.162 0.000 1.184 163 I CA 1.402 61.708 61.300 -1.657 0.000 1.451 163 I CB -0.653 36.498 38.000 -1.415 0.000 1.089 163 I HN 0.338 nan 8.210 nan 0.000 0.441 164 Q N 1.379 120.480 119.800 -1.164 0.000 2.291 164 Q HA -0.141 4.198 4.340 -0.003 0.000 0.206 164 Q C 2.253 177.956 176.000 -0.495 0.000 0.976 164 Q CA 2.117 57.167 55.803 -1.254 0.000 0.875 164 Q CB -0.234 27.907 28.738 -0.996 0.000 0.927 164 Q HN 0.817 nan 8.270 nan 0.000 0.450 165 T N -3.004 111.367 114.554 -0.305 0.000 3.043 165 T HA -0.072 4.276 4.350 -0.003 0.000 0.263 165 T C 0.315 175.122 174.700 0.178 0.000 1.094 165 T CA -0.323 61.757 62.100 -0.035 0.000 1.127 165 T CB -0.090 68.781 68.868 0.006 0.000 0.905 165 T HN 0.091 nan 8.240 nan 0.000 0.490 166 W N 2.704 123.975 121.300 -0.048 0.000 2.257 166 W HA 0.422 5.081 4.660 -0.001 0.000 0.337 166 W C 1.936 178.508 176.519 0.088 0.000 1.321 166 W CA -1.052 56.320 57.345 0.046 0.000 1.267 166 W CB -0.069 29.444 29.460 0.089 0.000 1.187 166 W HN 0.162 nan 8.180 nan 0.000 0.565 167 S N 1.979 117.838 115.700 0.264 0.000 2.381 167 S HA -0.294 4.174 4.470 -0.003 0.000 0.230 167 S C 1.203 175.804 174.600 0.001 0.000 1.052 167 S CA 1.956 60.215 58.200 0.098 0.000 1.068 167 S CB -0.282 62.958 63.200 0.066 0.000 0.918 167 S HN 0.518 nan 8.310 nan 0.000 0.448 168 H N -1.209 117.901 119.070 0.067 0.000 2.537 168 H HA 0.298 4.852 4.556 -0.003 0.000 0.295 168 H C -0.592 174.821 175.328 0.142 0.000 1.054 168 H CA -0.290 55.737 56.048 -0.035 0.000 1.156 168 H CB -0.349 29.186 29.762 -0.378 0.000 1.468 168 H HN 0.414 nan 8.280 nan 0.000 0.551 169 Y N 1.706 122.111 120.300 0.175 0.000 2.436 169 Y HA 0.248 4.796 4.550 -0.003 0.000 0.336 169 Y C -0.030 175.909 175.900 0.066 0.000 1.049 169 Y CA -0.552 57.619 58.100 0.119 0.000 1.294 169 Y CB 0.305 38.787 38.460 0.037 0.000 1.179 169 Y HN 0.011 nan 8.280 nan 0.000 0.520 170 R N 5.451 125.654 120.500 -0.495 0.000 2.371 170 R HA 0.566 4.905 4.340 -0.003 0.000 0.312 170 R C -0.124 175.826 176.300 -0.583 0.000 0.980 170 R CA -0.661 55.225 56.100 -0.356 0.000 0.867 170 R CB 1.043 31.295 30.300 -0.081 0.000 1.163 170 R HN 0.886 nan 8.270 nan 0.000 0.492 171 A N 0.000 122.540 122.820 -0.466 0.000 2.254 171 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 171 A CA 0.000 51.893 52.037 -0.240 0.000 0.836 171 A CB 0.000 19.016 19.000 0.026 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486