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 1dxt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVHLTPEEKS AVTALWGKVN VDEVGGEALG RLLVVYPWTQ RFFESFGDLS DATA SEQUENCE TPDAVMGNPK VKAHGKKVLG AFSDGLAHLD NLKGTFATLS ELHCDKLHVD DATA SEQUENCE PENFRLLGNV LVCVLAHHFG KEFTPPVQAA YQKVVAGVAN ALAHKYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 V N 0.164 120.053 119.914 -0.041 0.000 3.369 2 V HA 0.413 4.533 4.120 0.001 0.000 0.301 2 V C -0.216 175.871 176.094 -0.012 0.000 1.184 2 V CA -0.616 61.649 62.300 -0.059 0.000 1.013 2 V CB 1.574 33.377 31.823 -0.033 0.000 1.230 2 V HN 0.887 nan 8.190 nan 0.000 0.464 3 H N 1.386 120.440 119.070 -0.027 0.000 3.138 3 H HA 0.127 4.684 4.556 0.002 0.000 0.275 3 H C -0.775 174.529 175.328 -0.040 0.000 0.997 3 H CA -0.431 55.598 56.048 -0.031 0.000 1.460 3 H CB 0.224 29.971 29.762 -0.024 0.000 1.524 3 H HN 0.094 nan 8.280 nan 0.000 0.532 4 L N 4.988 126.263 121.223 0.087 0.000 2.265 4 L HA 0.124 4.465 4.340 0.001 0.000 0.289 4 L C 0.738 177.587 176.870 -0.036 0.000 1.033 4 L CA -0.246 54.592 54.840 -0.003 0.000 0.814 4 L CB 0.899 42.932 42.059 -0.044 0.000 1.203 4 L HN 0.693 nan 8.230 nan 0.000 0.423 5 T N 1.781 116.301 114.554 -0.057 0.000 2.913 5 T HA 0.278 4.629 4.350 0.001 0.000 0.297 5 T C -1.515 173.146 174.700 -0.066 0.000 1.029 5 T CA -1.480 60.571 62.100 -0.083 0.000 1.104 5 T CB 0.952 69.771 68.868 -0.081 0.000 0.964 5 T HN 0.423 nan 8.240 nan 0.000 0.532 6 P HA -0.140 nan 4.420 nan 0.000 0.221 6 P C 0.981 178.253 177.300 -0.048 0.000 1.141 6 P CA 1.081 64.149 63.100 -0.053 0.000 0.794 6 P CB 0.199 31.870 31.700 -0.048 0.000 0.764 7 E N 0.075 120.247 120.200 -0.047 0.000 2.122 7 E HA -0.065 4.286 4.350 0.001 0.000 0.190 7 E C 2.012 178.587 176.600 -0.042 0.000 0.977 7 E CA 0.781 57.158 56.400 -0.039 0.000 0.820 7 E CB -0.613 29.065 29.700 -0.036 0.000 0.770 7 E HN 0.432 nan 8.360 nan 0.000 0.462 8 E N 0.734 120.903 120.200 -0.050 0.000 2.208 8 E HA -0.067 4.284 4.350 0.001 0.000 0.193 8 E C 1.837 178.386 176.600 -0.084 0.000 0.988 8 E CA 0.554 56.919 56.400 -0.059 0.000 0.828 8 E CB 0.156 29.824 29.700 -0.054 0.000 0.763 8 E HN 0.128 nan 8.360 nan 0.000 0.478 9 K N 0.122 120.475 120.400 -0.079 0.000 2.021 9 K HA -0.012 4.308 4.320 0.001 0.000 0.205 9 K C 2.338 178.890 176.600 -0.081 0.000 1.047 9 K CA 1.003 57.233 56.287 -0.097 0.000 0.943 9 K CB 0.009 32.460 32.500 -0.082 0.000 0.725 9 K HN -0.100 nan 8.250 nan 0.000 0.439 10 S N 1.052 116.721 115.700 -0.052 0.000 2.387 10 S HA -0.198 4.272 4.470 0.001 0.000 0.230 10 S C 2.041 176.634 174.600 -0.012 0.000 1.035 10 S CA 1.431 59.614 58.200 -0.029 0.000 1.014 10 S CB -0.251 62.936 63.200 -0.022 0.000 0.836 10 S HN 0.438 nan 8.310 nan 0.000 0.466 11 A N 0.559 123.368 122.820 -0.018 0.000 2.015 11 A HA 0.039 4.360 4.320 0.001 0.000 0.219 11 A C 2.239 179.855 177.584 0.053 0.000 1.163 11 A CA 1.004 53.050 52.037 0.014 0.000 0.646 11 A CB -0.475 18.526 19.000 0.002 0.000 0.806 11 A HN 0.360 nan 8.150 nan 0.000 0.448 12 V N -0.549 119.339 119.914 -0.044 0.000 2.302 12 V HA -0.164 3.957 4.120 0.001 0.000 0.243 12 V C 2.736 178.871 176.094 0.069 0.000 1.036 12 V CA 2.361 64.575 62.300 -0.144 0.000 1.020 12 V CB -1.121 30.431 31.823 -0.451 0.000 0.657 12 V HN 0.582 nan 8.190 nan 0.000 0.453 13 T N 0.735 115.303 114.554 0.025 0.000 2.720 13 T HA -0.185 4.166 4.350 0.001 0.000 0.268 13 T C 2.061 176.850 174.700 0.148 0.000 1.037 13 T CA 1.654 63.805 62.100 0.085 0.000 1.144 13 T CB -0.498 68.380 68.868 0.018 0.000 0.864 13 T HN 0.536 nan 8.240 nan 0.000 0.444 14 A N 1.524 124.403 122.820 0.098 0.000 1.865 14 A HA -0.003 4.318 4.320 0.001 0.000 0.217 14 A C 2.331 179.964 177.584 0.082 0.000 1.191 14 A CA 1.199 53.283 52.037 0.077 0.000 0.623 14 A CB -0.977 18.048 19.000 0.042 0.000 0.826 14 A HN 0.437 nan 8.150 nan 0.000 0.444 15 L N -1.423 119.857 121.223 0.095 0.000 2.093 15 L HA -0.162 4.178 4.340 0.001 0.000 0.208 15 L C 2.467 179.379 176.870 0.069 0.000 1.085 15 L CA 1.558 56.368 54.840 -0.050 0.000 0.755 15 L CB -0.478 41.550 42.059 -0.052 0.000 0.904 15 L HN 0.794 nan 8.230 nan 0.000 0.435 16 W N 0.800 122.162 121.300 0.103 0.000 2.374 16 W HA -0.156 4.505 4.660 0.001 0.000 0.288 16 W C 1.873 178.460 176.519 0.113 0.000 1.218 16 W CA 1.315 58.754 57.345 0.156 0.000 1.245 16 W CB -0.223 29.358 29.460 0.202 0.000 1.126 16 W HN 0.268 nan 8.180 nan 0.000 0.545 17 G N 0.553 109.463 108.800 0.182 0.000 2.498 17 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 17 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 17 G C 1.431 176.345 174.900 0.024 0.000 1.119 17 G CA 0.569 45.721 45.100 0.087 0.000 0.766 17 G HN 0.271 nan 8.290 nan 0.000 0.552 18 K N -0.210 120.209 120.400 0.032 0.000 2.374 18 K HA 0.234 4.554 4.320 0.001 0.000 0.196 18 K C 0.079 176.742 176.600 0.105 0.000 1.023 18 K CA -0.278 56.071 56.287 0.104 0.000 1.103 18 K CB 1.104 33.743 32.500 0.231 0.000 0.848 18 K HN 0.115 nan 8.250 nan 0.000 0.528 19 V N 2.862 122.723 119.914 -0.089 0.000 2.583 19 V HA 0.019 4.140 4.120 0.001 0.000 0.287 19 V C 0.184 176.116 176.094 -0.270 0.000 1.051 19 V CA -0.737 61.404 62.300 -0.265 0.000 1.010 19 V CB 1.067 32.388 31.823 -0.837 0.000 0.988 19 V HN 0.240 nan 8.190 nan 0.000 0.478 20 N N 4.494 123.071 118.700 -0.205 0.000 2.469 20 N HA 0.129 4.869 4.740 0.001 0.000 0.239 20 N C 0.718 176.118 175.510 -0.184 0.000 1.053 20 N CA -0.039 52.925 53.050 -0.143 0.000 0.937 20 N CB 1.529 39.968 38.487 -0.080 0.000 1.163 20 N HN 0.370 nan 8.380 nan 0.000 0.509 21 V N 3.082 122.896 119.914 -0.167 0.000 2.332 21 V HA -0.229 3.891 4.120 0.001 0.000 0.248 21 V C 1.510 177.575 176.094 -0.049 0.000 1.055 21 V CA 1.707 63.943 62.300 -0.105 0.000 1.038 21 V CB -0.333 31.499 31.823 0.016 0.000 0.651 21 V HN 0.570 nan 8.190 nan 0.000 0.450 22 D N -0.471 119.909 120.400 -0.034 0.000 2.097 22 D HA -0.170 4.470 4.640 0.001 0.000 0.197 22 D C 2.219 178.497 176.300 -0.036 0.000 0.984 22 D CA 1.562 55.550 54.000 -0.020 0.000 0.826 22 D CB -0.176 40.617 40.800 -0.011 0.000 0.973 22 D HN 0.656 nan 8.370 nan 0.000 0.460 23 E N 0.553 120.723 120.200 -0.050 0.000 2.028 23 E HA -0.136 4.214 4.350 0.001 0.000 0.191 23 E C 2.029 178.587 176.600 -0.071 0.000 0.988 23 E CA 0.933 57.308 56.400 -0.041 0.000 0.799 23 E CB 0.034 29.724 29.700 -0.017 0.000 0.755 23 E HN 0.001 nan 8.360 nan 0.000 0.447 24 V N 1.073 120.894 119.914 -0.156 0.000 2.490 24 V HA -0.170 3.950 4.120 0.001 0.000 0.250 24 V C 2.406 178.420 176.094 -0.134 0.000 1.061 24 V CA 1.790 63.944 62.300 -0.243 0.000 1.064 24 V CB -0.796 30.791 31.823 -0.394 0.000 0.670 24 V HN 0.532 nan 8.190 nan 0.000 0.461 25 G N 0.185 108.936 108.800 -0.081 0.000 2.433 25 G HA2 -0.164 3.797 3.960 0.001 0.000 0.216 25 G HA3 -0.164 3.797 3.960 0.001 0.000 0.216 25 G C 1.647 176.523 174.900 -0.041 0.000 1.186 25 G CA 0.921 45.995 45.100 -0.043 0.000 0.779 25 G HN 0.564 nan 8.290 nan 0.000 0.543 26 G N 0.174 108.954 108.800 -0.033 0.000 2.418 26 G HA2 -0.157 3.803 3.960 0.001 0.000 0.217 26 G HA3 -0.157 3.803 3.960 0.001 0.000 0.217 26 G C 1.645 176.529 174.900 -0.027 0.000 1.158 26 G CA 1.111 46.197 45.100 -0.023 0.000 0.771 26 G HN 0.384 nan 8.290 nan 0.000 0.545 27 E N 0.604 120.786 120.200 -0.031 0.000 2.051 27 E HA -0.090 4.260 4.350 0.001 0.000 0.192 27 E C 2.971 179.548 176.600 -0.038 0.000 0.991 27 E CA 1.089 57.475 56.400 -0.023 0.000 0.799 27 E CB -0.280 29.419 29.700 -0.002 0.000 0.748 27 E HN 0.327 nan 8.360 nan 0.000 0.449 28 A N 0.934 123.720 122.820 -0.057 0.000 1.898 28 A HA -0.152 4.169 4.320 0.001 0.000 0.216 28 A C 2.198 179.761 177.584 -0.034 0.000 1.181 28 A CA 1.052 53.056 52.037 -0.055 0.000 0.620 28 A CB -0.550 18.401 19.000 -0.081 0.000 0.819 28 A HN 0.247 nan 8.150 nan 0.000 0.442 29 L N 0.013 121.216 121.223 -0.033 0.000 2.056 29 L HA 0.021 4.361 4.340 0.001 0.000 0.207 29 L C 2.439 179.284 176.870 -0.042 0.000 1.078 29 L CA 2.153 56.976 54.840 -0.028 0.000 0.749 29 L CB -0.982 41.062 42.059 -0.026 0.000 0.901 29 L HN 0.314 nan 8.230 nan 0.000 0.433 30 G N -0.971 107.806 108.800 -0.038 0.000 2.421 30 G HA2 -0.262 3.698 3.960 0.001 0.000 0.216 30 G HA3 -0.262 3.698 3.960 0.001 0.000 0.216 30 G C 1.778 176.650 174.900 -0.046 0.000 1.171 30 G CA 0.706 45.782 45.100 -0.039 0.000 0.775 30 G HN 0.347 nan 8.290 nan 0.000 0.543 31 R N -0.606 119.866 120.500 -0.047 0.000 2.120 31 R HA 0.023 4.363 4.340 0.001 0.000 0.234 31 R C 2.488 178.751 176.300 -0.061 0.000 1.123 31 R CA 0.949 57.010 56.100 -0.065 0.000 0.975 31 R CB -0.403 29.858 30.300 -0.066 0.000 0.866 31 R HN 0.388 nan 8.270 nan 0.000 0.446 32 L N 0.651 121.867 121.223 -0.013 0.000 2.017 32 L HA -0.162 4.178 4.340 0.001 0.000 0.208 32 L C 1.761 178.625 176.870 -0.011 0.000 1.073 32 L CA 1.664 56.532 54.840 0.047 0.000 0.745 32 L CB -0.283 41.815 42.059 0.066 0.000 0.894 32 L HN 0.057 nan 8.230 nan 0.000 0.432 33 L N -1.381 119.824 121.223 -0.031 0.000 2.201 33 L HA -0.109 4.232 4.340 0.001 0.000 0.212 33 L C 2.312 179.137 176.870 -0.075 0.000 1.105 33 L CA 1.138 55.957 54.840 -0.035 0.000 0.775 33 L CB -0.754 41.288 42.059 -0.028 0.000 0.913 33 L HN 0.114 nan 8.230 nan 0.000 0.440 34 V N -1.910 117.945 119.914 -0.098 0.000 2.379 34 V HA -0.130 3.990 4.120 0.001 0.000 0.243 34 V C 2.247 178.220 176.094 -0.201 0.000 1.035 34 V CA 1.083 63.313 62.300 -0.116 0.000 1.035 34 V CB 0.023 31.785 31.823 -0.100 0.000 0.673 34 V HN 0.173 nan 8.190 nan 0.000 0.457 35 V N -1.426 118.304 119.914 -0.307 0.000 2.453 35 V HA -0.102 4.018 4.120 0.001 0.000 0.247 35 V C 0.694 176.276 176.094 -0.853 0.000 1.048 35 V CA 1.309 63.260 62.300 -0.582 0.000 1.049 35 V CB -0.556 30.845 31.823 -0.704 0.000 0.672 35 V HN 0.604 nan 8.190 nan 0.000 0.457 36 Y N -0.073 119.975 120.300 -0.420 0.000 2.748 36 Y HA 0.405 4.964 4.550 0.015 0.000 0.359 36 Y C -1.864 173.519 175.900 -0.860 0.000 1.030 36 Y CA -2.979 54.511 58.100 -1.017 0.000 1.169 36 Y CB 0.547 38.333 38.460 -1.124 0.000 1.127 36 Y HN 0.139 nan 8.280 nan 0.000 0.644 37 P HA -0.173 nan 4.420 nan 0.000 0.223 37 P C 1.149 178.473 177.300 0.041 0.000 1.144 37 P CA 1.379 64.436 63.100 -0.073 0.000 0.783 37 P CB -0.096 31.623 31.700 0.032 0.000 0.771 38 W N 0.712 122.068 121.300 0.093 0.000 2.465 38 W HA -0.084 4.569 4.660 -0.012 0.000 0.268 38 W C 1.600 178.146 176.519 0.045 0.000 1.242 38 W CA 1.446 58.816 57.345 0.042 0.000 1.248 38 W CB -2.484 26.994 29.460 0.031 0.000 1.118 38 W HN -0.053 nan 8.180 nan 0.000 0.587 39 T N -1.499 113.012 114.554 -0.071 0.000 3.051 39 T HA -0.150 4.200 4.350 0.001 0.000 0.269 39 T C 1.483 176.345 174.700 0.270 0.000 1.127 39 T CA 1.374 63.557 62.100 0.138 0.000 1.107 39 T CB -0.520 68.404 68.868 0.093 0.000 0.898 39 T HN 0.466 nan 8.240 nan 0.000 0.517 40 Q N 0.941 120.838 119.800 0.160 0.000 2.437 40 Q HA -0.037 4.304 4.340 0.001 0.000 0.210 40 Q C 2.530 178.553 176.000 0.039 0.000 0.972 40 Q CA 0.738 56.666 55.803 0.208 0.000 0.903 40 Q CB -0.278 28.529 28.738 0.114 0.000 0.967 40 Q HN 0.739 nan 8.270 nan 0.000 0.486 41 R N 0.139 120.548 120.500 -0.152 0.000 2.170 41 R HA -0.168 4.173 4.340 0.001 0.000 0.242 41 R C 0.953 176.909 176.300 -0.574 0.000 1.145 41 R CA 1.544 57.412 56.100 -0.386 0.000 0.984 41 R CB -0.414 29.582 30.300 -0.507 0.000 0.869 41 R HN 0.214 nan 8.270 nan 0.000 0.455 42 F N -0.284 119.395 119.950 -0.451 0.000 2.743 42 F HA 0.208 4.731 4.527 -0.005 0.000 0.297 42 F C 0.699 175.928 175.800 -0.953 0.000 1.131 42 F CA 0.121 57.655 58.000 -0.777 0.000 1.426 42 F CB 0.212 38.480 39.000 -1.221 0.000 1.116 42 F HN -0.113 nan 8.300 nan 0.000 0.583 43 F N 0.289 120.118 119.950 -0.201 0.000 2.772 43 F HA 0.190 4.716 4.527 -0.002 0.000 0.302 43 F C 1.686 177.328 175.800 -0.263 0.000 1.136 43 F CA -0.877 56.798 58.000 -0.542 0.000 1.322 43 F CB -0.936 37.606 39.000 -0.763 0.000 0.967 43 F HN 0.066 nan 8.300 nan 0.000 0.513 44 E N -0.314 119.869 120.200 -0.028 0.000 2.265 44 E HA -0.178 4.172 4.350 0.001 0.000 0.196 44 E C 1.829 178.494 176.600 0.109 0.000 0.996 44 E CA 1.422 57.847 56.400 0.042 0.000 0.832 44 E CB -0.397 29.309 29.700 0.010 0.000 0.756 44 E HN 0.410 nan 8.360 nan 0.000 0.491 45 S N 0.029 115.816 115.700 0.146 0.000 2.607 45 S HA -0.013 4.458 4.470 0.001 0.000 0.224 45 S C 1.232 176.067 174.600 0.392 0.000 0.969 45 S CA -0.089 58.248 58.200 0.228 0.000 0.927 45 S CB -0.346 62.982 63.200 0.213 0.000 0.772 45 S HN 0.129 nan 8.310 nan 0.000 0.533 46 F N 2.603 122.618 119.950 0.109 0.000 2.811 46 F HA 0.410 4.939 4.527 0.003 0.000 0.301 46 F C 1.939 177.775 175.800 0.060 0.000 1.151 46 F CA -0.476 57.578 58.000 0.090 0.000 1.412 46 F CB -0.614 38.451 39.000 0.108 0.000 1.113 46 F HN 0.491 nan 8.300 nan 0.000 0.579 47 G N 0.099 109.040 108.800 0.234 0.000 2.503 47 G HA2 -0.264 3.697 3.960 0.001 0.000 0.235 47 G HA3 -0.264 3.697 3.960 0.001 0.000 0.235 47 G C -0.668 174.303 174.900 0.117 0.000 1.179 47 G CA -0.271 44.910 45.100 0.136 0.000 0.944 47 G HN 0.171 nan 8.290 nan 0.000 0.580 48 D N 1.469 121.921 120.400 0.086 0.000 2.346 48 D HA 0.466 5.106 4.640 0.001 0.000 0.260 48 D C 1.149 177.490 176.300 0.070 0.000 1.252 48 D CA 0.126 54.166 54.000 0.065 0.000 0.895 48 D CB 0.066 40.892 40.800 0.044 0.000 1.097 48 D HN 0.458 nan 8.370 nan 0.000 0.489 49 L N 3.066 124.328 121.223 0.065 0.000 3.289 49 L HA 0.084 4.424 4.340 0.001 0.000 0.291 49 L C 1.901 178.793 176.870 0.036 0.000 1.279 49 L CA -0.196 54.678 54.840 0.056 0.000 1.025 49 L CB 0.192 42.295 42.059 0.073 0.000 1.413 49 L HN 0.340 nan 8.230 nan 0.000 0.593 50 S N -0.890 114.829 115.700 0.031 0.000 2.399 50 S HA -0.066 4.405 4.470 0.001 0.000 0.231 50 S C 1.057 175.665 174.600 0.014 0.000 1.022 50 S CA 1.140 59.353 58.200 0.022 0.000 0.983 50 S CB -0.344 62.868 63.200 0.020 0.000 0.803 50 S HN 0.527 nan 8.310 nan 0.000 0.480 51 T N -3.650 110.910 114.554 0.010 0.000 2.841 51 T HA 0.597 4.947 4.350 0.001 0.000 0.296 51 T C -2.784 171.912 174.700 -0.005 0.000 1.166 51 T CA -1.688 60.412 62.100 0.000 0.000 1.007 51 T CB 1.344 70.211 68.868 -0.000 0.000 1.253 51 T HN -0.193 nan 8.240 nan 0.000 0.511 52 P HA -0.051 nan 4.420 nan 0.000 0.215 52 P C 1.052 178.341 177.300 -0.018 0.000 1.153 52 P CA 1.076 64.162 63.100 -0.024 0.000 0.853 52 P CB 0.003 31.682 31.700 -0.034 0.000 0.788 53 D N -0.710 119.682 120.400 -0.014 0.000 2.117 53 D HA -0.130 4.511 4.640 0.001 0.000 0.197 53 D C 1.992 178.289 176.300 -0.004 0.000 0.987 53 D CA 1.655 55.649 54.000 -0.011 0.000 0.829 53 D CB -0.607 40.187 40.800 -0.010 0.000 0.961 53 D HN 0.063 nan 8.370 nan 0.000 0.460 54 A N 0.732 123.552 122.820 0.001 0.000 1.930 54 A HA -0.115 4.206 4.320 0.001 0.000 0.217 54 A C 2.572 180.165 177.584 0.015 0.000 1.175 54 A CA 1.113 53.156 52.037 0.010 0.000 0.627 54 A CB -0.658 18.352 19.000 0.016 0.000 0.815 54 A HN 0.134 nan 8.150 nan 0.000 0.443 55 V N 0.016 119.936 119.914 0.010 0.000 2.261 55 V HA -0.276 3.845 4.120 0.001 0.000 0.246 55 V C 2.631 178.727 176.094 0.004 0.000 1.047 55 V CA 1.998 64.305 62.300 0.012 0.000 1.015 55 V CB -0.705 31.117 31.823 -0.002 0.000 0.642 55 V HN 0.496 nan 8.190 nan 0.000 0.446 56 M N 0.600 120.195 119.600 -0.007 0.000 2.279 56 M HA -0.040 4.441 4.480 0.001 0.000 0.264 56 M C 2.032 178.327 176.300 -0.008 0.000 1.062 56 M CA 1.837 57.130 55.300 -0.012 0.000 1.099 56 M CB -1.566 31.024 32.600 -0.017 0.000 1.394 56 M HN 0.462 nan 8.290 nan 0.000 0.426 57 G N -0.319 108.479 108.800 -0.004 0.000 3.088 57 G HA2 -0.058 3.903 3.960 0.001 0.000 0.217 57 G HA3 -0.058 3.903 3.960 0.001 0.000 0.217 57 G C 0.577 175.474 174.900 -0.004 0.000 1.159 57 G CA -0.276 44.821 45.100 -0.005 0.000 0.760 57 G HN 0.370 nan 8.290 nan 0.000 0.550 58 N N 1.613 120.315 118.700 0.004 0.000 2.452 58 N HA 0.092 4.833 4.740 0.001 0.000 0.266 58 N C -1.129 174.368 175.510 -0.021 0.000 1.209 58 N CA -1.526 51.528 53.050 0.006 0.000 0.929 58 N CB 2.154 40.667 38.487 0.044 0.000 1.063 58 N HN -0.027 nan 8.380 nan 0.000 0.472 59 P HA -0.094 nan 4.420 nan 0.000 0.220 59 P C 0.606 177.830 177.300 -0.128 0.000 1.148 59 P CA 1.293 64.353 63.100 -0.066 0.000 0.803 59 P CB 0.533 32.199 31.700 -0.057 0.000 0.782 60 K N -0.371 119.899 120.400 -0.218 0.000 2.103 60 K HA -0.026 4.294 4.320 0.001 0.000 0.204 60 K C 2.136 178.455 176.600 -0.467 0.000 1.052 60 K CA 0.756 56.714 56.287 -0.549 0.000 0.945 60 K CB -0.884 31.038 32.500 -0.963 0.000 0.722 60 K HN -0.077 nan 8.250 nan 0.000 0.443 61 V N 1.697 121.551 119.914 -0.100 0.000 2.261 61 V HA -0.301 3.819 4.120 0.001 0.000 0.246 61 V C 1.901 178.019 176.094 0.039 0.000 1.047 61 V CA 1.792 64.154 62.300 0.103 0.000 1.015 61 V CB -0.358 31.515 31.823 0.083 0.000 0.642 61 V HN 0.290 nan 8.190 nan 0.000 0.446 62 K N 0.418 120.812 120.400 -0.010 0.000 2.032 62 K HA -0.175 4.146 4.320 0.001 0.000 0.209 62 K C 2.291 178.887 176.600 -0.006 0.000 1.048 62 K CA 1.633 57.913 56.287 -0.012 0.000 0.927 62 K CB -0.501 31.986 32.500 -0.022 0.000 0.712 62 K HN 0.478 nan 8.250 nan 0.000 0.441 63 A N 0.915 123.719 122.820 -0.027 0.000 1.902 63 A HA -0.220 4.100 4.320 0.001 0.000 0.217 63 A C 1.990 179.609 177.584 0.059 0.000 1.181 63 A CA 1.817 53.849 52.037 -0.009 0.000 0.623 63 A CB -0.694 18.271 19.000 -0.058 0.000 0.818 63 A HN 0.371 nan 8.150 nan 0.000 0.443 64 H N -0.420 118.651 119.070 0.002 0.000 2.395 64 H HA 0.037 4.593 4.556 -0.001 0.000 0.299 64 H C 2.176 177.562 175.328 0.098 0.000 1.070 64 H CA 1.587 57.709 56.048 0.123 0.000 1.356 64 H CB -0.553 29.401 29.762 0.321 0.000 1.401 64 H HN 0.335 nan 8.280 nan 0.000 0.524 65 G N 0.569 109.377 108.800 0.013 0.000 2.440 65 G HA2 -0.359 3.602 3.960 0.001 0.000 0.218 65 G HA3 -0.359 3.602 3.960 0.001 0.000 0.218 65 G C 1.713 176.590 174.900 -0.037 0.000 1.154 65 G CA 0.981 46.057 45.100 -0.041 0.000 0.767 65 G HN 0.508 nan 8.290 nan 0.000 0.552 66 K N 0.703 121.097 120.400 -0.011 0.000 2.057 66 K HA -0.092 4.229 4.320 0.001 0.000 0.207 66 K C 2.369 178.985 176.600 0.025 0.000 1.049 66 K CA 1.664 57.959 56.287 0.013 0.000 0.931 66 K CB -0.265 32.244 32.500 0.015 0.000 0.714 66 K HN 0.303 nan 8.250 nan 0.000 0.440 67 K N 0.521 120.922 120.400 0.002 0.000 2.026 67 K HA -0.113 4.207 4.320 0.001 0.000 0.208 67 K C 1.949 178.559 176.600 0.015 0.000 1.048 67 K CA 1.559 57.858 56.287 0.019 0.000 0.929 67 K CB -0.045 32.470 32.500 0.025 0.000 0.713 67 K HN 0.067 nan 8.250 nan 0.000 0.439 68 V N 1.876 121.737 119.914 -0.090 0.000 2.261 68 V HA -0.252 3.869 4.120 0.001 0.000 0.246 68 V C 2.397 178.548 176.094 0.094 0.000 1.047 68 V CA 1.462 63.744 62.300 -0.031 0.000 1.015 68 V CB -0.334 31.407 31.823 -0.136 0.000 0.642 68 V HN 0.420 nan 8.190 nan 0.000 0.446 69 L N 0.256 121.533 121.223 0.089 0.000 2.291 69 L HA -0.048 4.293 4.340 0.001 0.000 0.214 69 L C 2.417 179.475 176.870 0.314 0.000 1.120 69 L CA 1.692 56.655 54.840 0.204 0.000 0.799 69 L CB -1.159 40.985 42.059 0.142 0.000 0.925 69 L HN 0.502 nan 8.230 nan 0.000 0.446 70 G N -0.695 108.233 108.800 0.213 0.000 2.402 70 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 70 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 70 G C 1.730 176.764 174.900 0.223 0.000 1.162 70 G CA 0.721 45.948 45.100 0.212 0.000 0.777 70 G HN 0.472 nan 8.290 nan 0.000 0.539 71 A N 0.472 123.424 122.820 0.220 0.000 1.898 71 A HA 0.078 4.398 4.320 0.001 0.000 0.216 71 A C 2.151 179.933 177.584 0.331 0.000 1.181 71 A CA 1.502 53.686 52.037 0.246 0.000 0.620 71 A CB -0.585 18.584 19.000 0.281 0.000 0.819 71 A HN 0.393 nan 8.150 nan 0.000 0.442 72 F N 0.837 120.895 119.950 0.180 0.000 2.095 72 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 72 F C 2.713 178.536 175.800 0.039 0.000 1.104 72 F CA 1.988 60.059 58.000 0.118 0.000 1.232 72 F CB -0.461 38.564 39.000 0.041 0.000 0.987 72 F HN 0.231 nan 8.300 nan 0.000 0.475 73 S N 0.058 115.939 115.700 0.302 0.000 2.365 73 S HA -0.240 4.230 4.470 0.001 0.000 0.225 73 S C 1.754 176.358 174.600 0.007 0.000 1.039 73 S CA 1.945 60.269 58.200 0.207 0.000 1.033 73 S CB -0.624 62.918 63.200 0.570 0.000 0.887 73 S HN 0.516 nan 8.310 nan 0.000 0.447 74 D N 0.498 120.933 120.400 0.057 0.000 2.178 74 D HA -0.008 4.633 4.640 0.001 0.000 0.201 74 D C 2.037 178.285 176.300 -0.086 0.000 0.980 74 D CA 1.155 55.151 54.000 -0.006 0.000 0.842 74 D CB -0.996 39.825 40.800 0.035 0.000 0.948 74 D HN 0.534 nan 8.370 nan 0.000 0.472 75 G N 0.412 109.151 108.800 -0.101 0.000 2.448 75 G HA2 -0.192 3.769 3.960 0.001 0.000 0.219 75 G HA3 -0.192 3.769 3.960 0.001 0.000 0.219 75 G C 1.464 176.223 174.900 -0.234 0.000 1.127 75 G CA 0.131 45.155 45.100 -0.127 0.000 0.766 75 G HN 0.179 nan 8.290 nan 0.000 0.552 76 L N 0.954 121.948 121.223 -0.381 0.000 2.362 76 L HA 0.187 4.528 4.340 0.001 0.000 0.219 76 L C 2.912 179.589 176.870 -0.322 0.000 1.134 76 L CA 1.151 55.735 54.840 -0.427 0.000 0.807 76 L CB -0.431 41.275 42.059 -0.589 0.000 0.927 76 L HN 0.276 nan 8.230 nan 0.000 0.447 77 A N -2.274 120.329 122.820 -0.362 0.000 2.169 77 A HA -0.028 4.293 4.320 0.001 0.000 0.212 77 A C 0.854 178.042 177.584 -0.660 0.000 1.153 77 A CA 0.464 52.211 52.037 -0.484 0.000 0.756 77 A CB -0.663 17.987 19.000 -0.583 0.000 0.813 77 A HN 0.577 nan 8.150 nan 0.000 0.471 78 H N -1.192 117.788 119.070 -0.150 0.000 2.587 78 H HA 0.283 4.839 4.556 -0.000 0.000 0.245 78 H C 0.717 175.965 175.328 -0.133 0.000 1.238 78 H CA -0.652 55.311 56.048 -0.140 0.000 0.963 78 H CB 0.523 30.181 29.762 -0.173 0.000 1.904 78 H HN 0.171 nan 8.280 nan 0.000 0.584 79 L N 0.749 121.924 121.223 -0.079 0.000 2.189 79 L HA -0.181 4.160 4.340 0.001 0.000 0.214 79 L C 1.439 178.280 176.870 -0.049 0.000 1.097 79 L CA 1.579 56.366 54.840 -0.088 0.000 0.764 79 L CB -0.316 41.667 42.059 -0.127 0.000 0.900 79 L HN 0.475 nan 8.230 nan 0.000 0.436 80 D N -1.168 119.214 120.400 -0.030 0.000 2.269 80 D HA -0.092 4.549 4.640 0.001 0.000 0.208 80 D C 0.857 177.144 176.300 -0.023 0.000 0.963 80 D CA 0.738 54.726 54.000 -0.021 0.000 0.864 80 D CB 0.035 40.827 40.800 -0.012 0.000 0.936 80 D HN 0.248 nan 8.370 nan 0.000 0.505 81 N N -0.099 118.590 118.700 -0.018 0.000 2.664 81 N HA 0.124 4.865 4.740 0.001 0.000 0.287 81 N C 0.719 176.193 175.510 -0.059 0.000 1.869 81 N CA -0.041 52.979 53.050 -0.050 0.000 0.832 81 N CB 0.074 38.516 38.487 -0.076 0.000 1.293 81 N HN -0.112 nan 8.380 nan 0.000 0.498 82 L N 0.129 121.339 121.223 -0.022 0.000 2.046 82 L HA -0.064 4.276 4.340 0.001 0.000 0.208 82 L C 2.142 179.054 176.870 0.071 0.000 1.077 82 L CA 1.031 55.907 54.840 0.061 0.000 0.747 82 L CB -0.150 41.966 42.059 0.095 0.000 0.896 82 L HN 0.334 nan 8.230 nan 0.000 0.432 83 K N 0.081 120.463 120.400 -0.029 0.000 2.063 83 K HA -0.149 4.171 4.320 0.001 0.000 0.208 83 K C 2.124 178.700 176.600 -0.041 0.000 1.048 83 K CA 1.447 57.684 56.287 -0.083 0.000 0.928 83 K CB -0.462 31.860 32.500 -0.297 0.000 0.713 83 K HN 0.416 nan 8.250 nan 0.000 0.442 84 G N 0.234 108.986 108.800 -0.081 0.000 2.402 84 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 84 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 84 G C 1.450 176.259 174.900 -0.151 0.000 1.162 84 G CA 1.176 46.220 45.100 -0.093 0.000 0.777 84 G HN 0.230 nan 8.290 nan 0.000 0.539 85 T N 0.742 115.148 114.554 -0.247 0.000 2.788 85 T HA -0.039 4.312 4.350 0.001 0.000 0.268 85 T C 1.510 175.874 174.700 -0.560 0.000 1.044 85 T CA 0.785 62.610 62.100 -0.458 0.000 1.139 85 T CB -0.227 68.280 68.868 -0.602 0.000 0.867 85 T HN 0.230 nan 8.240 nan 0.000 0.454 86 F N 0.479 120.386 119.950 -0.071 0.000 2.664 86 F HA 0.552 5.083 4.527 0.007 0.000 0.303 86 F C 1.965 177.759 175.800 -0.011 0.000 1.092 86 F CA -0.934 57.033 58.000 -0.055 0.000 1.305 86 F CB -0.494 38.450 39.000 -0.094 0.000 1.054 86 F HN 0.071 nan 8.300 nan 0.000 0.565 87 A N 0.037 122.921 122.820 0.108 0.000 1.865 87 A HA -0.196 4.125 4.320 0.001 0.000 0.217 87 A C 2.299 179.940 177.584 0.094 0.000 1.191 87 A CA 2.597 54.703 52.037 0.117 0.000 0.623 87 A CB -1.135 17.911 19.000 0.077 0.000 0.826 87 A HN 0.303 nan 8.150 nan 0.000 0.444 88 T N 0.259 114.849 114.554 0.059 0.000 2.821 88 T HA -0.032 4.319 4.350 0.001 0.000 0.267 88 T C 1.795 176.557 174.700 0.102 0.000 1.046 88 T CA 1.281 63.413 62.100 0.053 0.000 1.139 88 T CB -0.312 68.571 68.868 0.025 0.000 0.871 88 T HN 0.326 nan 8.240 nan 0.000 0.454 89 L N 0.815 122.132 121.223 0.157 0.000 2.141 89 L HA -0.079 4.261 4.340 0.001 0.000 0.209 89 L C 2.879 179.928 176.870 0.299 0.000 1.094 89 L CA 0.884 55.880 54.840 0.261 0.000 0.763 89 L CB -0.472 41.777 42.059 0.317 0.000 0.908 89 L HN 0.300 nan 8.230 nan 0.000 0.437 90 S N -0.129 115.694 115.700 0.206 0.000 2.356 90 S HA -0.238 4.232 4.470 0.001 0.000 0.223 90 S C 1.820 176.500 174.600 0.133 0.000 1.032 90 S CA 1.594 59.922 58.200 0.213 0.000 1.005 90 S CB -0.089 63.246 63.200 0.225 0.000 0.867 90 S HN 0.416 nan 8.310 nan 0.000 0.449 91 E N 0.129 120.370 120.200 0.068 0.000 2.058 91 E HA -0.183 4.168 4.350 0.001 0.000 0.194 91 E C 2.099 178.682 176.600 -0.028 0.000 0.997 91 E CA 1.483 57.873 56.400 -0.017 0.000 0.801 91 E CB -0.305 29.387 29.700 -0.014 0.000 0.746 91 E HN 0.457 nan 8.360 nan 0.000 0.450 92 L N 0.390 121.631 121.223 0.029 0.000 2.017 92 L HA -0.194 4.146 4.340 0.001 0.000 0.208 92 L C 1.961 178.784 176.870 -0.079 0.000 1.073 92 L CA 1.997 56.821 54.840 -0.027 0.000 0.745 92 L CB -0.373 41.682 42.059 -0.006 0.000 0.894 92 L HN 0.111 nan 8.230 nan 0.000 0.432 93 H N -2.047 117.021 119.070 -0.003 0.000 2.421 93 H HA -0.173 4.385 4.556 0.002 0.000 0.298 93 H C 2.345 177.624 175.328 -0.082 0.000 1.087 93 H CA 1.770 57.859 56.048 0.069 0.000 1.330 93 H CB -0.406 29.574 29.762 0.363 0.000 1.388 93 H HN 0.583 nan 8.280 nan 0.000 0.526 94 C N 0.236 119.358 119.300 -0.296 0.000 2.631 94 C HA -0.072 4.388 4.460 0.001 0.000 0.283 94 C C 2.260 177.094 174.990 -0.260 0.000 1.295 94 C CA 0.884 59.522 59.018 -0.634 0.000 1.697 94 C CB -0.421 26.632 27.740 -1.145 0.000 2.128 94 C HN 0.526 nan 8.230 nan 0.000 0.503 95 D N 0.421 120.715 120.400 -0.177 0.000 2.149 95 D HA -0.048 4.592 4.640 0.001 0.000 0.201 95 D C 2.195 178.365 176.300 -0.217 0.000 0.972 95 D CA 1.155 55.105 54.000 -0.083 0.000 0.835 95 D CB -0.251 40.554 40.800 0.008 0.000 0.966 95 D HN 0.526 nan 8.370 nan 0.000 0.476 96 K N -0.194 120.019 120.400 -0.312 0.000 2.329 96 K HA 0.237 4.557 4.320 0.001 0.000 0.198 96 K C 2.167 178.427 176.600 -0.568 0.000 1.085 96 K CA 0.083 56.161 56.287 -0.347 0.000 0.961 96 K CB 0.301 32.708 32.500 -0.155 0.000 0.971 96 K HN 0.163 nan 8.250 nan 0.000 0.502 97 L N 0.498 121.438 121.223 -0.472 0.000 2.416 97 L HA 0.104 4.444 4.340 0.001 0.000 0.216 97 L C -0.237 176.511 176.870 -0.203 0.000 1.098 97 L CA 0.143 54.800 54.840 -0.305 0.000 0.840 97 L CB -0.540 41.368 42.059 -0.252 0.000 0.981 97 L HN 0.302 nan 8.230 nan 0.000 0.462 98 H N -0.880 118.245 119.070 0.091 0.000 2.756 98 H HA -0.100 4.455 4.556 -0.001 0.000 0.315 98 H C -0.330 175.161 175.328 0.272 0.000 1.210 98 H CA 0.118 56.262 56.048 0.159 0.000 1.150 98 H CB -2.194 27.645 29.762 0.129 0.000 1.463 98 H HN 0.085 nan 8.280 nan 0.000 0.427 99 V N 1.504 121.576 119.914 0.264 0.000 2.383 99 V HA 0.054 4.174 4.120 0.001 0.000 0.275 99 V C 0.965 177.136 176.094 0.129 0.000 1.036 99 V CA -0.579 61.776 62.300 0.092 0.000 0.889 99 V CB 1.851 33.575 31.823 -0.166 0.000 0.985 99 V HN 0.297 nan 8.190 nan 0.000 0.459 100 D N 7.569 128.034 120.400 0.110 0.000 2.450 100 D HA 0.100 4.740 4.640 0.001 0.000 0.247 100 D C -1.541 174.513 176.300 -0.409 0.000 1.162 100 D CA -1.736 52.234 54.000 -0.049 0.000 0.879 100 D CB 1.816 42.643 40.800 0.046 0.000 1.163 100 D HN 0.226 nan 8.370 nan 0.000 0.472 101 P HA -0.140 nan 4.420 nan 0.000 0.223 101 P C 0.918 177.903 177.300 -0.525 0.000 1.144 101 P CA 0.758 63.380 63.100 -0.796 0.000 0.783 101 P CB 0.287 31.666 31.700 -0.533 0.000 0.771 102 E N 0.510 120.526 120.200 -0.307 0.000 2.160 102 E HA -0.207 4.143 4.350 0.001 0.000 0.195 102 E C 1.499 177.994 176.600 -0.175 0.000 0.991 102 E CA 1.572 57.875 56.400 -0.163 0.000 0.810 102 E CB -1.090 28.569 29.700 -0.068 0.000 0.742 102 E HN 0.272 nan 8.360 nan 0.000 0.466 103 N N -0.947 117.592 118.700 -0.269 0.000 2.205 103 N HA -0.145 4.596 4.740 0.001 0.000 0.186 103 N C 1.165 176.582 175.510 -0.155 0.000 1.015 103 N CA 1.362 54.288 53.050 -0.206 0.000 0.862 103 N CB -0.228 38.118 38.487 -0.235 0.000 0.986 103 N HN 0.168 nan 8.380 nan 0.000 0.429 104 F N 0.780 120.693 119.950 -0.061 0.000 2.234 104 F HA 0.008 4.536 4.527 0.003 0.000 0.299 104 F C 2.141 177.903 175.800 -0.064 0.000 1.087 104 F CA 0.734 58.685 58.000 -0.081 0.000 1.340 104 F CB -0.493 38.431 39.000 -0.127 0.000 1.031 104 F HN -0.117 nan 8.300 nan 0.000 0.500 105 R N 0.298 120.840 120.500 0.070 0.000 2.073 105 R HA -0.015 4.326 4.340 0.001 0.000 0.229 105 R C 2.261 178.553 176.300 -0.013 0.000 1.120 105 R CA 0.778 56.896 56.100 0.029 0.000 0.967 105 R CB -0.936 29.363 30.300 -0.002 0.000 0.862 105 R HN 0.261 nan 8.270 nan 0.000 0.436 106 L N -0.036 121.139 121.223 -0.081 0.000 2.017 106 L HA -0.181 4.159 4.340 0.001 0.000 0.208 106 L C 2.167 179.009 176.870 -0.047 0.000 1.073 106 L CA 0.961 55.691 54.840 -0.183 0.000 0.745 106 L CB -0.584 41.256 42.059 -0.364 0.000 0.894 106 L HN 0.182 nan 8.230 nan 0.000 0.432 107 L N 0.401 121.627 121.223 0.005 0.000 2.012 107 L HA -0.112 4.228 4.340 0.001 0.000 0.210 107 L C 2.385 179.265 176.870 0.016 0.000 1.073 107 L CA 2.203 57.063 54.840 0.034 0.000 0.748 107 L CB -1.146 40.953 42.059 0.068 0.000 0.891 107 L HN 0.161 nan 8.230 nan 0.000 0.431 108 G N -0.736 108.085 108.800 0.035 0.000 2.476 108 G HA2 -0.339 3.621 3.960 0.001 0.000 0.218 108 G HA3 -0.339 3.621 3.960 0.001 0.000 0.218 108 G C 1.450 176.384 174.900 0.057 0.000 1.164 108 G CA 0.960 46.088 45.100 0.047 0.000 0.768 108 G HN 0.472 nan 8.290 nan 0.000 0.560 109 N N 0.161 118.896 118.700 0.058 0.000 2.244 109 N HA -0.061 4.680 4.740 0.001 0.000 0.183 109 N C 2.295 177.852 175.510 0.079 0.000 1.016 109 N CA 0.821 53.920 53.050 0.081 0.000 0.866 109 N CB -0.298 38.239 38.487 0.083 0.000 0.980 109 N HN 0.208 nan 8.380 nan 0.000 0.430 110 V N 1.239 121.197 119.914 0.074 0.000 2.427 110 V HA -0.145 3.975 4.120 0.001 0.000 0.248 110 V C 2.317 178.407 176.094 -0.007 0.000 1.051 110 V CA 0.853 63.186 62.300 0.055 0.000 1.048 110 V CB -0.455 31.414 31.823 0.076 0.000 0.666 110 V HN 0.183 nan 8.190 nan 0.000 0.456 111 L N 0.060 121.267 121.223 -0.027 0.000 2.012 111 L HA -0.128 4.212 4.340 0.001 0.000 0.210 111 L C 2.376 179.197 176.870 -0.081 0.000 1.073 111 L CA 1.912 56.704 54.840 -0.080 0.000 0.748 111 L CB -0.570 41.406 42.059 -0.139 0.000 0.891 111 L HN 0.129 nan 8.230 nan 0.000 0.431 112 V N -1.099 118.810 119.914 -0.008 0.000 2.287 112 V HA -0.378 3.743 4.120 0.001 0.000 0.248 112 V C 2.655 178.681 176.094 -0.114 0.000 1.053 112 V CA 1.957 64.260 62.300 0.005 0.000 1.027 112 V CB -0.882 31.054 31.823 0.188 0.000 0.646 112 V HN 0.654 nan 8.190 nan 0.000 0.447 113 C N -0.748 118.531 119.300 -0.035 0.000 2.413 113 C HA -0.122 4.339 4.460 0.001 0.000 0.276 113 C C 2.753 177.692 174.990 -0.085 0.000 1.248 113 C CA 0.899 59.893 59.018 -0.039 0.000 1.742 113 C CB -0.904 26.831 27.740 -0.009 0.000 2.017 113 C HN 0.448 nan 8.230 nan 0.000 0.481 114 V N 1.020 120.875 119.914 -0.097 0.000 2.287 114 V HA -0.239 3.882 4.120 0.001 0.000 0.248 114 V C 2.349 178.356 176.094 -0.145 0.000 1.053 114 V CA 1.997 64.250 62.300 -0.078 0.000 1.027 114 V CB -0.634 31.122 31.823 -0.111 0.000 0.646 114 V HN 0.554 nan 8.190 nan 0.000 0.447 115 L N 0.021 121.053 121.223 -0.318 0.000 2.046 115 L HA -0.181 4.159 4.340 0.001 0.000 0.208 115 L C 2.751 179.323 176.870 -0.497 0.000 1.077 115 L CA 1.632 56.225 54.840 -0.411 0.000 0.747 115 L CB -0.899 40.755 42.059 -0.675 0.000 0.896 115 L HN 0.368 nan 8.230 nan 0.000 0.432 116 A N -0.950 121.424 122.820 -0.743 0.000 1.908 116 A HA -0.290 4.031 4.320 0.001 0.000 0.218 116 A C 2.288 179.862 177.584 -0.017 0.000 1.181 116 A CA 1.850 53.680 52.037 -0.346 0.000 0.627 116 A CB -0.997 17.959 19.000 -0.073 0.000 0.818 116 A HN 0.540 nan 8.150 nan 0.000 0.445 117 H N -1.961 117.045 119.070 -0.106 0.000 2.357 117 H HA -0.168 4.389 4.556 0.001 0.000 0.301 117 H C 2.139 177.404 175.328 -0.105 0.000 1.082 117 H CA 1.949 57.959 56.048 -0.065 0.000 1.342 117 H CB 0.004 29.737 29.762 -0.048 0.000 1.389 117 H HN 0.635 nan 8.280 nan 0.000 0.511 118 H N -0.853 118.023 119.070 -0.323 0.000 2.357 118 H HA -0.074 4.482 4.556 0.001 0.000 0.301 118 H C 1.463 176.386 175.328 -0.674 0.000 1.082 118 H CA 1.894 57.586 56.048 -0.593 0.000 1.342 118 H CB -0.081 29.195 29.762 -0.809 0.000 1.389 118 H HN 0.300 nan 8.280 nan 0.000 0.511 119 F N -0.743 119.196 119.950 -0.019 0.000 2.746 119 F HA 0.235 4.762 4.527 -0.001 0.000 0.297 119 F C 1.905 177.728 175.800 0.038 0.000 1.113 119 F CA 0.541 58.550 58.000 0.016 0.000 1.367 119 F CB -0.028 39.012 39.000 0.066 0.000 1.111 119 F HN 0.315 nan 8.300 nan 0.000 0.590 120 G N 1.851 110.738 108.800 0.145 0.000 2.596 120 G HA2 -0.459 3.502 3.960 0.001 0.000 0.295 120 G HA3 -0.459 3.502 3.960 0.001 0.000 0.295 120 G C 1.343 176.359 174.900 0.194 0.000 1.240 120 G CA 0.678 45.852 45.100 0.124 0.000 0.985 120 G HN 0.464 nan 8.290 nan 0.000 0.555 121 K N 0.952 121.434 120.400 0.138 0.000 2.360 121 K HA -0.040 4.281 4.320 0.001 0.000 0.201 121 K C 1.932 178.615 176.600 0.138 0.000 1.046 121 K CA 2.230 58.591 56.287 0.123 0.000 0.940 121 K CB -0.198 32.350 32.500 0.080 0.000 0.748 121 K HN 0.687 nan 8.250 nan 0.000 0.465 122 E N 0.225 120.533 120.200 0.181 0.000 2.274 122 E HA -0.099 4.251 4.350 0.001 0.000 0.194 122 E C 0.041 176.752 176.600 0.185 0.000 0.996 122 E CA 0.281 56.778 56.400 0.161 0.000 0.840 122 E CB -0.067 29.737 29.700 0.174 0.000 0.772 122 E HN 0.254 nan 8.360 nan 0.000 0.491 123 F N 3.282 123.286 119.950 0.091 0.000 2.661 123 F HA 0.044 4.570 4.527 -0.003 0.000 0.356 123 F C 0.563 176.402 175.800 0.065 0.000 1.244 123 F CA -0.519 57.523 58.000 0.069 0.000 1.290 123 F CB -0.583 38.483 39.000 0.110 0.000 1.677 123 F HN -0.204 nan 8.300 nan 0.000 0.649 124 T N 1.620 116.106 114.554 -0.112 0.000 2.766 124 T HA 0.189 4.539 4.350 0.001 0.000 0.295 124 T C -1.530 173.051 174.700 -0.199 0.000 1.024 124 T CA -1.382 60.659 62.100 -0.098 0.000 1.018 124 T CB 1.011 69.847 68.868 -0.052 0.000 1.002 124 T HN 0.164 nan 8.240 nan 0.000 0.532 125 P HA -0.041 nan 4.420 nan 0.000 0.215 125 P C -1.458 175.774 177.300 -0.113 0.000 1.157 125 P CA 1.372 64.416 63.100 -0.094 0.000 0.874 125 P CB -1.204 30.475 31.700 -0.035 0.000 0.790 126 P HA -0.080 nan 4.420 nan 0.000 0.217 126 P C 1.623 178.865 177.300 -0.097 0.000 1.151 126 P CA 0.954 64.010 63.100 -0.073 0.000 0.828 126 P CB -0.442 31.229 31.700 -0.048 0.000 0.788 127 V N 0.189 120.007 119.914 -0.160 0.000 2.358 127 V HA -0.263 3.857 4.120 0.001 0.000 0.246 127 V C 2.791 178.741 176.094 -0.239 0.000 1.047 127 V CA 1.939 64.142 62.300 -0.161 0.000 1.035 127 V CB -1.273 30.438 31.823 -0.186 0.000 0.658 127 V HN 0.181 nan 8.190 nan 0.000 0.452 128 Q N 0.263 119.714 119.800 -0.582 0.000 2.061 128 Q HA -0.267 4.074 4.340 0.001 0.000 0.204 128 Q C 2.255 178.242 176.000 -0.021 0.000 0.984 128 Q CA 2.387 57.926 55.803 -0.439 0.000 0.846 128 Q CB -0.356 28.169 28.738 -0.355 0.000 0.902 128 Q HN 0.601 nan 8.270 nan 0.000 0.421 129 A N 0.907 123.702 122.820 -0.042 0.000 1.892 129 A HA -0.204 4.116 4.320 0.001 0.000 0.218 129 A C 2.333 179.935 177.584 0.030 0.000 1.188 129 A CA 2.110 54.152 52.037 0.009 0.000 0.631 129 A CB -1.196 17.800 19.000 -0.008 0.000 0.822 129 A HN 0.625 nan 8.150 nan 0.000 0.447 130 A N -1.698 121.129 122.820 0.012 0.000 1.877 130 A HA -0.108 4.213 4.320 0.001 0.000 0.216 130 A C 2.109 179.680 177.584 -0.022 0.000 1.186 130 A CA 1.615 53.637 52.037 -0.025 0.000 0.620 130 A CB -0.851 18.110 19.000 -0.065 0.000 0.822 130 A HN 0.592 nan 8.150 nan 0.000 0.443 131 Y N 0.203 120.539 120.300 0.059 0.000 2.352 131 Y HA -0.194 4.354 4.550 -0.002 0.000 0.292 131 Y C 2.835 178.815 175.900 0.134 0.000 1.136 131 Y CA 1.618 59.805 58.100 0.146 0.000 1.227 131 Y CB -0.005 38.633 38.460 0.297 0.000 0.991 131 Y HN 0.331 nan 8.280 nan 0.000 0.545 132 Q N 0.459 120.401 119.800 0.236 0.000 2.084 132 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 132 Q C 2.040 178.101 176.000 0.101 0.000 0.978 132 Q CA 1.466 57.367 55.803 0.163 0.000 0.844 132 Q CB -0.282 28.528 28.738 0.120 0.000 0.898 132 Q HN 0.498 nan 8.270 nan 0.000 0.426 133 K N -0.053 120.382 120.400 0.060 0.000 2.057 133 K HA -0.095 4.225 4.320 0.001 0.000 0.207 133 K C 2.225 178.827 176.600 0.004 0.000 1.049 133 K CA 1.256 57.555 56.287 0.020 0.000 0.931 133 K CB -0.103 32.397 32.500 -0.001 0.000 0.714 133 K HN -0.023 nan 8.250 nan 0.000 0.440 134 V N 0.737 120.644 119.914 -0.012 0.000 2.295 134 V HA -0.219 3.901 4.120 0.001 0.000 0.246 134 V C 2.198 178.318 176.094 0.043 0.000 1.049 134 V CA 1.490 63.763 62.300 -0.046 0.000 1.024 134 V CB -0.318 31.418 31.823 -0.146 0.000 0.648 134 V HN 0.116 nan 8.190 nan 0.000 0.447 135 V N 0.024 120.031 119.914 0.154 0.000 2.407 135 V HA -0.231 3.890 4.120 0.001 0.000 0.248 135 V C 2.640 178.790 176.094 0.093 0.000 1.055 135 V CA 1.997 64.412 62.300 0.193 0.000 1.049 135 V CB -0.678 31.281 31.823 0.226 0.000 0.662 135 V HN 0.562 nan 8.190 nan 0.000 0.455 136 A N -0.059 122.800 122.820 0.064 0.000 1.930 136 A HA -0.043 4.277 4.320 0.001 0.000 0.217 136 A C 2.381 179.965 177.584 0.001 0.000 1.175 136 A CA 1.745 53.802 52.037 0.033 0.000 0.627 136 A CB -1.108 17.911 19.000 0.031 0.000 0.815 136 A HN 0.530 nan 8.150 nan 0.000 0.443 137 G N -0.405 108.386 108.800 -0.016 0.000 2.446 137 G HA2 -0.146 3.815 3.960 0.001 0.000 0.217 137 G HA3 -0.146 3.815 3.960 0.001 0.000 0.217 137 G C 1.519 176.371 174.900 -0.080 0.000 1.168 137 G CA 1.318 46.391 45.100 -0.045 0.000 0.771 137 G HN 0.309 nan 8.290 nan 0.000 0.551 138 V N 1.513 121.357 119.914 -0.116 0.000 2.343 138 V HA -0.110 4.011 4.120 0.001 0.000 0.247 138 V C 3.327 179.243 176.094 -0.297 0.000 1.051 138 V CA 2.013 64.146 62.300 -0.278 0.000 1.036 138 V CB -0.829 30.837 31.823 -0.261 0.000 0.654 138 V HN 0.486 nan 8.190 nan 0.000 0.451 139 A N 0.042 122.785 122.820 -0.129 0.000 1.877 139 A HA -0.246 4.074 4.320 0.001 0.000 0.216 139 A C 2.125 179.689 177.584 -0.033 0.000 1.186 139 A CA 2.062 54.068 52.037 -0.051 0.000 0.620 139 A CB -0.741 18.300 19.000 0.068 0.000 0.822 139 A HN 0.628 nan 8.150 nan 0.000 0.443 140 N N 0.072 118.756 118.700 -0.027 0.000 2.120 140 N HA -0.148 4.592 4.740 0.001 0.000 0.188 140 N C 2.017 177.534 175.510 0.012 0.000 1.024 140 N CA 1.310 54.362 53.050 0.005 0.000 0.852 140 N CB -0.242 38.242 38.487 -0.004 0.000 1.003 140 N HN 0.491 nan 8.380 nan 0.000 0.424 141 A N 1.408 124.197 122.820 -0.051 0.000 1.902 141 A HA -0.057 4.263 4.320 0.001 0.000 0.217 141 A C 2.227 179.818 177.584 0.013 0.000 1.181 141 A CA 0.925 52.954 52.037 -0.013 0.000 0.623 141 A CB -0.619 18.400 19.000 0.031 0.000 0.818 141 A HN 0.186 nan 8.150 nan 0.000 0.443 142 L N -1.197 119.909 121.223 -0.195 0.000 2.291 142 L HA -0.058 4.282 4.340 0.001 0.000 0.214 142 L C 2.636 179.561 176.870 0.093 0.000 1.120 142 L CA 0.746 55.419 54.840 -0.279 0.000 0.799 142 L CB -0.154 41.276 42.059 -1.047 0.000 0.925 142 L HN 0.437 nan 8.230 nan 0.000 0.446 143 A N -2.080 120.827 122.820 0.145 0.000 2.220 143 A HA -0.101 4.220 4.320 0.001 0.000 0.211 143 A C 2.058 179.832 177.584 0.316 0.000 1.176 143 A CA 0.035 52.172 52.037 0.167 0.000 0.834 143 A CB -0.655 18.350 19.000 0.009 0.000 0.868 143 A HN 0.421 nan 8.150 nan 0.000 0.488 144 H N 0.597 119.772 119.070 0.175 0.000 2.390 144 H HA -0.076 4.479 4.556 -0.002 0.000 0.298 144 H C 0.636 176.067 175.328 0.171 0.000 1.106 144 H CA 1.506 57.638 56.048 0.140 0.000 1.297 144 H CB 0.247 30.062 29.762 0.088 0.000 1.375 144 H HN 0.201 nan 8.280 nan 0.000 0.509 145 K N 0.577 121.057 120.400 0.134 0.000 2.387 145 K HA 0.014 4.335 4.320 0.001 0.000 0.198 145 K C -0.495 176.169 176.600 0.106 0.000 1.022 145 K CA -0.215 56.069 56.287 -0.005 0.000 1.128 145 K CB -0.174 32.325 32.500 -0.001 0.000 0.853 145 K HN 0.220 nan 8.250 nan 0.000 0.523 146 Y N 1.911 122.272 120.300 0.101 0.000 2.497 146 Y HA -0.006 4.553 4.550 0.014 0.000 0.334 146 Y C 1.181 177.220 175.900 0.231 0.000 1.199 146 Y CA 0.283 58.501 58.100 0.196 0.000 1.425 146 Y CB 0.389 38.940 38.460 0.151 0.000 1.291 146 Y HN 0.288 nan 8.280 nan 0.000 0.562 147 H N 0.000 119.137 119.070 0.111 0.000 2.539 147 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 147 H CA 0.000 56.087 56.048 0.065 0.000 1.023 147 H CB 0.000 29.771 29.762 0.016 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496