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 1bab_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELSPADKTN VKAAWGKVGA HAGEYGAEAL ERMFLSFPTT KTYFPHFDLS DATA SEQUENCE HGSAQVKGHG KKVADALTNA VAHVDDMPNA LSALSDLHAH KLRVDPVNFK DATA SEQUENCE LLSHCLLVTL AAHLPAEFTP AVHASLDKFL ASVSTVLTSK YR 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 E N 2.003 122.199 120.200 -0.007 0.000 2.232 2 E HA 0.747 5.087 4.350 -0.017 0.000 0.264 2 E C -1.245 175.363 176.600 0.013 0.000 0.973 2 E CA -0.935 55.465 56.400 0.001 0.000 0.849 2 E CB 2.525 32.225 29.700 0.000 0.000 1.198 2 E HN 0.513 nan 8.360 nan 0.000 0.407 3 L N 1.930 123.169 121.223 0.027 0.000 2.292 3 L HA 0.230 4.560 4.340 -0.017 0.000 0.284 3 L C 0.489 177.373 176.870 0.022 0.000 1.065 3 L CA -0.445 54.418 54.840 0.038 0.000 0.806 3 L CB 1.159 43.260 42.059 0.070 0.000 1.175 3 L HN 0.546 nan 8.230 nan 0.000 0.431 4 S N 2.599 118.309 115.700 0.015 0.000 2.632 4 S HA 0.335 4.795 4.470 -0.017 0.000 0.267 4 S C -1.906 172.697 174.600 0.005 0.000 1.276 4 S CA -1.166 57.038 58.200 0.007 0.000 0.998 4 S CB 1.104 64.306 63.200 0.003 0.000 0.953 4 S HN 0.392 nan 8.310 nan 0.000 0.547 5 P HA -0.068 nan 4.420 nan 0.000 0.216 5 P C 1.495 178.793 177.300 -0.005 0.000 1.150 5 P CA 1.963 65.062 63.100 -0.002 0.000 0.843 5 P CB -0.286 31.413 31.700 -0.003 0.000 0.787 6 A N -0.299 122.518 122.820 -0.004 0.000 1.930 6 A HA -0.197 4.113 4.320 -0.017 0.000 0.217 6 A C 2.015 179.595 177.584 -0.006 0.000 1.175 6 A CA 1.812 53.845 52.037 -0.006 0.000 0.627 6 A CB -1.282 17.714 19.000 -0.006 0.000 0.815 6 A HN 0.084 nan 8.150 nan 0.000 0.443 7 D N 0.091 120.490 120.400 -0.001 0.000 2.117 7 D HA -0.137 4.493 4.640 -0.017 0.000 0.197 7 D C 1.901 178.192 176.300 -0.015 0.000 0.987 7 D CA 1.388 55.390 54.000 0.003 0.000 0.829 7 D CB -0.252 40.562 40.800 0.023 0.000 0.961 7 D HN 0.494 nan 8.370 nan 0.000 0.460 8 K N 0.100 120.490 120.400 -0.016 0.000 2.057 8 K HA -0.083 4.226 4.320 -0.017 0.000 0.207 8 K C 2.192 178.762 176.600 -0.051 0.000 1.049 8 K CA 1.229 57.491 56.287 -0.041 0.000 0.931 8 K CB -0.246 32.239 32.500 -0.024 0.000 0.714 8 K HN 0.074 nan 8.250 nan 0.000 0.440 9 T N 1.575 116.113 114.554 -0.028 0.000 2.708 9 T HA -0.106 4.234 4.350 -0.017 0.000 0.266 9 T C 1.605 176.295 174.700 -0.017 0.000 1.037 9 T CA 1.344 63.432 62.100 -0.020 0.000 1.146 9 T CB -0.263 68.599 68.868 -0.010 0.000 0.865 9 T HN 0.198 nan 8.240 nan 0.000 0.435 10 N N 0.942 119.632 118.700 -0.016 0.000 2.069 10 N HA -0.071 4.659 4.740 -0.017 0.000 0.191 10 N C 2.006 177.513 175.510 -0.004 0.000 1.031 10 N CA 0.828 53.876 53.050 -0.004 0.000 0.852 10 N CB -0.801 37.684 38.487 -0.002 0.000 1.018 10 N HN 0.214 nan 8.380 nan 0.000 0.423 11 V N 1.697 121.575 119.914 -0.059 0.000 2.261 11 V HA -0.201 3.909 4.120 -0.017 0.000 0.246 11 V C 2.186 178.231 176.094 -0.081 0.000 1.047 11 V CA 1.538 63.751 62.300 -0.145 0.000 1.015 11 V CB -0.399 31.171 31.823 -0.423 0.000 0.642 11 V HN 0.309 nan 8.190 nan 0.000 0.446 12 K N 0.245 120.597 120.400 -0.080 0.000 2.097 12 K HA -0.132 4.178 4.320 -0.017 0.000 0.206 12 K C 2.306 178.935 176.600 0.049 0.000 1.049 12 K CA 1.445 57.726 56.287 -0.011 0.000 0.933 12 K CB -0.420 32.063 32.500 -0.027 0.000 0.717 12 K HN 0.482 nan 8.250 nan 0.000 0.442 13 A N 1.677 124.518 122.820 0.034 0.000 1.858 13 A HA -0.128 4.181 4.320 -0.017 0.000 0.216 13 A C 2.420 180.051 177.584 0.078 0.000 1.190 13 A CA 1.909 53.974 52.037 0.047 0.000 0.617 13 A CB -0.803 18.217 19.000 0.033 0.000 0.827 13 A HN 0.326 nan 8.150 nan 0.000 0.443 14 A N -1.716 121.168 122.820 0.106 0.000 1.877 14 A HA -0.198 4.112 4.320 -0.017 0.000 0.216 14 A C 2.174 179.863 177.584 0.176 0.000 1.186 14 A CA 1.360 53.487 52.037 0.150 0.000 0.620 14 A CB -0.932 18.185 19.000 0.195 0.000 0.822 14 A HN 0.816 nan 8.150 nan 0.000 0.443 15 W N 0.582 121.882 121.300 -0.000 0.000 2.402 15 W HA -0.122 4.528 4.660 -0.017 0.000 0.286 15 W C 2.196 178.719 176.519 0.008 0.000 1.221 15 W CA 1.251 58.598 57.345 0.002 0.000 1.257 15 W CB -0.339 29.088 29.460 -0.056 0.000 1.120 15 W HN 0.433 nan 8.180 nan 0.000 0.551 16 G N 0.695 109.568 108.800 0.122 0.000 2.476 16 G HA2 -0.306 3.644 3.960 -0.017 0.000 0.218 16 G HA3 -0.306 3.644 3.960 -0.017 0.000 0.218 16 G C 1.621 176.507 174.900 -0.023 0.000 1.164 16 G CA 0.875 46.000 45.100 0.041 0.000 0.768 16 G HN 0.046 nan 8.290 nan 0.000 0.560 17 K N 0.149 120.545 120.400 -0.006 0.000 2.283 17 K HA 0.039 4.349 4.320 -0.017 0.000 0.202 17 K C 2.616 179.191 176.600 -0.042 0.000 1.048 17 K CA 0.475 56.759 56.287 -0.004 0.000 0.948 17 K CB -0.266 32.256 32.500 0.036 0.000 0.742 17 K HN 0.284 nan 8.250 nan 0.000 0.458 18 V N 0.224 120.036 119.914 -0.169 0.000 2.307 18 V HA -0.165 3.945 4.120 -0.017 0.000 0.245 18 V C 1.733 177.641 176.094 -0.310 0.000 1.045 18 V CA 1.646 63.768 62.300 -0.297 0.000 1.024 18 V CB -0.915 30.463 31.823 -0.742 0.000 0.651 18 V HN 0.649 nan 8.190 nan 0.000 0.449 19 G N 0.162 108.769 108.800 -0.321 0.000 2.611 19 G HA2 -0.352 3.598 3.960 -0.017 0.000 0.301 19 G HA3 -0.352 3.598 3.960 -0.017 0.000 0.301 19 G C 1.109 175.821 174.900 -0.314 0.000 1.233 19 G CA 0.659 45.615 45.100 -0.240 0.000 0.993 19 G HN 1.166 nan 8.290 nan 0.000 0.553 20 A N -1.170 121.440 122.820 -0.350 0.000 2.172 20 A HA 0.106 4.416 4.320 -0.017 0.000 0.216 20 A C 1.756 179.002 177.584 -0.564 0.000 1.154 20 A CA 2.020 53.808 52.037 -0.415 0.000 0.701 20 A CB -0.502 18.242 19.000 -0.427 0.000 0.789 20 A HN 0.721 nan 8.150 nan 0.000 0.465 21 H N -0.865 117.921 119.070 -0.473 0.000 2.539 21 H HA 0.261 4.807 4.556 -0.017 0.000 0.267 21 H C 2.273 177.052 175.328 -0.915 0.000 0.982 21 H CA 0.599 56.193 56.048 -0.757 0.000 1.146 21 H CB -0.169 28.879 29.762 -1.191 0.000 1.382 21 H HN 0.553 nan 8.280 nan 0.000 0.577 22 A N 1.094 123.576 122.820 -0.564 0.000 1.927 22 A HA -0.190 4.120 4.320 -0.017 0.000 0.220 22 A C 2.780 180.248 177.584 -0.194 0.000 1.185 22 A CA 1.840 53.633 52.037 -0.406 0.000 0.639 22 A CB -1.150 17.680 19.000 -0.284 0.000 0.820 22 A HN 0.466 nan 8.150 nan 0.000 0.451 23 G N -0.766 107.944 108.800 -0.150 0.000 2.421 23 G HA2 -0.267 3.683 3.960 -0.017 0.000 0.216 23 G HA3 -0.267 3.683 3.960 -0.017 0.000 0.216 23 G C 1.489 176.365 174.900 -0.040 0.000 1.171 23 G CA 1.137 46.203 45.100 -0.058 0.000 0.775 23 G HN 0.707 nan 8.290 nan 0.000 0.543 24 E N -0.631 119.513 120.200 -0.093 0.000 2.085 24 E HA -0.186 4.154 4.350 -0.017 0.000 0.194 24 E C 2.156 178.820 176.600 0.106 0.000 0.994 24 E CA 0.977 57.369 56.400 -0.013 0.000 0.801 24 E CB -0.214 29.458 29.700 -0.047 0.000 0.743 24 E HN 0.492 nan 8.360 nan 0.000 0.453 25 Y N -0.021 120.208 120.300 -0.119 0.000 2.314 25 Y HA 0.066 4.606 4.550 -0.017 0.000 0.293 25 Y C 2.463 178.341 175.900 -0.037 0.000 1.129 25 Y CA 0.925 58.941 58.100 -0.140 0.000 1.201 25 Y CB -1.170 37.159 38.460 -0.218 0.000 0.999 25 Y HN 0.172 nan 8.280 nan 0.000 0.541 26 G N -0.337 108.548 108.800 0.142 0.000 2.408 26 G HA2 -0.148 3.802 3.960 -0.017 0.000 0.217 26 G HA3 -0.148 3.802 3.960 -0.017 0.000 0.217 26 G C 1.957 176.902 174.900 0.074 0.000 1.150 26 G CA 1.013 46.180 45.100 0.111 0.000 0.776 26 G HN 0.435 nan 8.290 nan 0.000 0.542 27 A N 0.694 123.560 122.820 0.077 0.000 1.902 27 A HA -0.017 4.292 4.320 -0.017 0.000 0.217 27 A C 2.139 179.768 177.584 0.075 0.000 1.181 27 A CA 1.981 54.065 52.037 0.078 0.000 0.623 27 A CB -0.459 18.585 19.000 0.073 0.000 0.818 27 A HN 0.460 nan 8.150 nan 0.000 0.443 28 E N -0.148 120.106 120.200 0.091 0.000 2.077 28 E HA -0.121 4.219 4.350 -0.017 0.000 0.193 28 E C 2.132 178.751 176.600 0.032 0.000 0.989 28 E CA 0.960 57.411 56.400 0.085 0.000 0.800 28 E CB -0.242 29.525 29.700 0.112 0.000 0.746 28 E HN 0.537 nan 8.360 nan 0.000 0.452 29 A N 1.047 123.880 122.820 0.022 0.000 1.902 29 A HA -0.165 4.145 4.320 -0.017 0.000 0.217 29 A C 2.187 179.713 177.584 -0.096 0.000 1.181 29 A CA 1.127 53.152 52.037 -0.020 0.000 0.623 29 A CB -0.636 18.373 19.000 0.016 0.000 0.818 29 A HN 0.305 nan 8.150 nan 0.000 0.443 30 L N -0.983 120.162 121.223 -0.130 0.000 2.046 30 L HA -0.209 4.121 4.340 -0.017 0.000 0.208 30 L C 2.670 179.249 176.870 -0.486 0.000 1.077 30 L CA 1.851 56.448 54.840 -0.405 0.000 0.747 30 L CB -0.500 41.423 42.059 -0.226 0.000 0.896 30 L HN 0.615 nan 8.230 nan 0.000 0.432 31 E N 0.421 120.570 120.200 -0.084 0.000 2.058 31 E HA -0.257 4.083 4.350 -0.017 0.000 0.194 31 E C 2.346 178.964 176.600 0.030 0.000 0.997 31 E CA 1.298 57.752 56.400 0.090 0.000 0.801 31 E CB 0.076 29.867 29.700 0.150 0.000 0.746 31 E HN 0.332 nan 8.360 nan 0.000 0.450 32 R N -0.046 120.440 120.500 -0.024 0.000 2.091 32 R HA -0.153 4.177 4.340 -0.017 0.000 0.238 32 R C 2.585 178.876 176.300 -0.016 0.000 1.136 32 R CA 1.813 57.898 56.100 -0.025 0.000 0.959 32 R CB -0.387 29.891 30.300 -0.036 0.000 0.856 32 R HN 0.364 nan 8.270 nan 0.000 0.437 33 M N 0.112 119.675 119.600 -0.062 0.000 2.086 33 M HA -0.178 4.292 4.480 -0.017 0.000 0.261 33 M C 1.489 177.829 176.300 0.067 0.000 1.067 33 M CA 1.833 57.145 55.300 0.020 0.000 1.116 33 M CB -0.063 32.427 32.600 -0.183 0.000 1.348 33 M HN 0.016 nan 8.290 nan 0.000 0.407 34 F N 0.633 120.632 119.950 0.082 0.000 2.171 34 F HA -0.171 4.346 4.527 -0.017 0.000 0.300 34 F C 2.099 177.920 175.800 0.035 0.000 1.090 34 F CA 1.198 59.233 58.000 0.058 0.000 1.293 34 F CB -1.084 37.922 39.000 0.010 0.000 1.013 34 F HN 0.163 nan 8.300 nan 0.000 0.486 35 L N -1.458 119.864 121.223 0.165 0.000 2.095 35 L HA -0.115 4.214 4.340 -0.017 0.000 0.204 35 L C 2.372 179.205 176.870 -0.062 0.000 1.080 35 L CA 1.067 55.938 54.840 0.052 0.000 0.759 35 L CB -0.756 41.315 42.059 0.020 0.000 0.914 35 L HN 0.018 nan 8.230 nan 0.000 0.439 36 S N -0.675 114.916 115.700 -0.182 0.000 2.395 36 S HA 0.040 4.500 4.470 -0.017 0.000 0.225 36 S C 0.300 174.433 174.600 -0.777 0.000 1.027 36 S CA 0.831 58.694 58.200 -0.562 0.000 0.965 36 S CB 0.046 62.715 63.200 -0.884 0.000 0.812 36 S HN 0.174 nan 8.310 nan 0.000 0.482 37 F N 0.891 120.895 119.950 0.090 0.000 2.660 37 F HA 0.401 4.935 4.527 0.012 0.000 0.352 37 F C -2.309 173.571 175.800 0.135 0.000 1.257 37 F CA -2.526 55.532 58.000 0.096 0.000 1.200 37 F CB 1.141 40.194 39.000 0.088 0.000 1.473 37 F HN -0.060 nan 8.300 nan 0.000 0.561 38 P HA -0.167 nan 4.420 nan 0.000 0.221 38 P C 1.771 179.193 177.300 0.203 0.000 1.145 38 P CA 1.601 64.814 63.100 0.188 0.000 0.795 38 P CB -0.177 31.587 31.700 0.108 0.000 0.775 39 T N -3.393 111.287 114.554 0.209 0.000 2.929 39 T HA -0.156 4.184 4.350 -0.017 0.000 0.271 39 T C 1.680 176.521 174.700 0.236 0.000 1.085 39 T CA 1.901 64.107 62.100 0.175 0.000 1.125 39 T CB -1.787 67.173 68.868 0.153 0.000 0.874 39 T HN 0.258 nan 8.240 nan 0.000 0.494 40 T N -0.195 114.567 114.554 0.346 0.000 3.007 40 T HA 0.051 4.391 4.350 -0.017 0.000 0.270 40 T C 1.754 176.811 174.700 0.595 0.000 1.107 40 T CA 0.724 63.120 62.100 0.493 0.000 1.118 40 T CB -0.483 68.640 68.868 0.424 0.000 0.889 40 T HN 0.451 nan 8.240 nan 0.000 0.506 41 K N 1.396 122.036 120.400 0.400 0.000 2.362 41 K HA -0.025 4.284 4.320 -0.017 0.000 0.200 41 K C 2.532 179.217 176.600 0.142 0.000 1.046 41 K CA 1.406 57.817 56.287 0.207 0.000 0.952 41 K CB -0.369 32.150 32.500 0.032 0.000 0.753 41 K HN 0.676 nan 8.250 nan 0.000 0.466 42 T N -1.888 112.701 114.554 0.058 0.000 2.977 42 T HA -0.160 4.180 4.350 -0.017 0.000 0.271 42 T C 1.353 175.875 174.700 -0.297 0.000 1.105 42 T CA 0.922 62.925 62.100 -0.162 0.000 1.116 42 T CB -0.287 68.403 68.868 -0.297 0.000 0.878 42 T HN 0.194 nan 8.240 nan 0.000 0.509 43 Y N -0.121 120.192 120.300 0.022 0.000 2.466 43 Y HA 0.446 4.982 4.550 -0.024 0.000 0.272 43 Y C 0.327 175.908 175.900 -0.532 0.000 1.169 43 Y CA -0.937 57.015 58.100 -0.247 0.000 1.285 43 Y CB 0.132 38.373 38.460 -0.364 0.000 1.078 43 Y HN 0.238 nan 8.280 nan 0.000 0.523 44 F N 0.367 120.304 119.950 -0.022 0.000 2.623 44 F HA 0.327 4.841 4.527 -0.022 0.000 0.361 44 F C -1.793 173.935 175.800 -0.121 0.000 1.469 44 F CA -2.026 55.824 58.000 -0.250 0.000 1.126 44 F CB 0.752 39.383 39.000 -0.615 0.000 1.221 44 F HN -0.124 nan 8.300 nan 0.000 0.536 45 P HA -0.184 nan 4.420 nan 0.000 0.223 45 P C 1.029 178.450 177.300 0.200 0.000 1.151 45 P CA 1.550 64.731 63.100 0.135 0.000 0.787 45 P CB -0.099 31.645 31.700 0.073 0.000 0.788 46 H N -3.126 116.005 119.070 0.101 0.000 2.539 46 H HA 0.249 4.794 4.556 -0.018 0.000 0.269 46 H C 0.029 175.564 175.328 0.346 0.000 0.980 46 H CA -0.673 55.479 56.048 0.173 0.000 1.152 46 H CB -0.747 29.111 29.762 0.159 0.000 1.407 46 H HN 0.009 nan 8.280 nan 0.000 0.564 47 F N 1.680 121.469 119.950 -0.269 0.000 2.483 47 F HA 0.274 4.793 4.527 -0.013 0.000 0.329 47 F C 0.417 176.135 175.800 -0.135 0.000 1.064 47 F CA -1.809 56.055 58.000 -0.226 0.000 0.986 47 F CB 1.446 40.293 39.000 -0.255 0.000 1.218 47 F HN -0.038 nan 8.300 nan 0.000 0.484 48 D N 2.345 122.745 120.400 -0.001 0.000 2.316 48 D HA 0.198 4.828 4.640 -0.017 0.000 0.245 48 D C 0.196 176.481 176.300 -0.024 0.000 1.171 48 D CA 0.139 54.123 54.000 -0.026 0.000 0.856 48 D CB 0.632 41.396 40.800 -0.059 0.000 1.090 48 D HN 0.484 nan 8.370 nan 0.000 0.476 49 L N 2.795 123.991 121.223 -0.045 0.000 2.700 49 L HA 0.087 4.417 4.340 -0.017 0.000 0.234 49 L C 1.016 177.879 176.870 -0.010 0.000 1.156 49 L CA -0.297 54.487 54.840 -0.092 0.000 0.946 49 L CB -0.190 41.693 42.059 -0.293 0.000 1.216 49 L HN 0.300 nan 8.230 nan 0.000 0.493 50 S N -1.837 113.865 115.700 0.003 0.000 2.584 50 S HA 0.024 4.484 4.470 -0.017 0.000 0.270 50 S C 0.076 174.713 174.600 0.062 0.000 1.346 50 S CA -0.503 57.720 58.200 0.040 0.000 1.018 50 S CB 0.582 63.797 63.200 0.024 0.000 0.899 50 S HN 0.303 nan 8.310 nan 0.000 0.542 51 H N 0.880 119.965 119.070 0.025 0.000 3.034 51 H HA 0.381 4.926 4.556 -0.018 0.000 0.324 51 H C 1.551 176.894 175.328 0.025 0.000 1.015 51 H CA 1.444 57.512 56.048 0.033 0.000 1.429 51 H CB -0.248 29.529 29.762 0.025 0.000 1.429 51 H HN 1.176 nan 8.280 nan 0.000 0.585 52 G N 2.982 111.393 108.800 -0.647 0.000 2.195 52 G HA2 -0.305 3.645 3.960 -0.017 0.000 0.246 52 G HA3 -0.305 3.645 3.960 -0.017 0.000 0.246 52 G C 0.513 175.304 174.900 -0.182 0.000 0.984 52 G CA 0.339 45.182 45.100 -0.428 0.000 0.633 52 G HN 0.928 nan 8.290 nan 0.000 0.525 53 S N 0.617 116.246 115.700 -0.119 0.000 2.563 53 S HA 0.475 4.934 4.470 -0.017 0.000 0.294 53 S C 1.851 176.402 174.600 -0.081 0.000 1.279 53 S CA 0.797 58.947 58.200 -0.083 0.000 1.069 53 S CB 0.901 64.065 63.200 -0.060 0.000 0.828 53 S HN 1.681 nan 8.310 nan 0.000 0.497 54 A N 4.558 127.323 122.820 -0.092 0.000 2.067 54 A HA -0.055 4.254 4.320 -0.017 0.000 0.219 54 A C 2.098 179.615 177.584 -0.112 0.000 1.158 54 A CA 1.259 53.246 52.037 -0.083 0.000 0.661 54 A CB -0.427 18.528 19.000 -0.075 0.000 0.801 54 A HN 0.950 nan 8.150 nan 0.000 0.452 55 Q N -0.597 119.077 119.800 -0.210 0.000 2.123 55 Q HA -0.081 4.249 4.340 -0.017 0.000 0.199 55 Q C 2.050 177.924 176.000 -0.211 0.000 0.966 55 Q CA 1.506 57.048 55.803 -0.434 0.000 0.845 55 Q CB -0.254 27.904 28.738 -0.967 0.000 0.907 55 Q HN 0.492 nan 8.270 nan 0.000 0.439 56 V N 1.316 121.215 119.914 -0.024 0.000 2.358 56 V HA -0.249 3.861 4.120 -0.017 0.000 0.246 56 V C 2.019 178.213 176.094 0.167 0.000 1.047 56 V CA 1.692 64.118 62.300 0.211 0.000 1.035 56 V CB -0.412 31.532 31.823 0.202 0.000 0.658 56 V HN 0.285 nan 8.190 nan 0.000 0.452 57 K N 0.341 120.780 120.400 0.066 0.000 2.032 57 K HA -0.139 4.171 4.320 -0.017 0.000 0.209 57 K C 2.272 178.913 176.600 0.068 0.000 1.048 57 K CA 1.612 57.929 56.287 0.049 0.000 0.927 57 K CB -0.713 31.790 32.500 0.004 0.000 0.712 57 K HN 0.551 nan 8.250 nan 0.000 0.441 58 G N 0.357 109.195 108.800 0.062 0.000 2.418 58 G HA2 -0.300 3.650 3.960 -0.017 0.000 0.217 58 G HA3 -0.300 3.650 3.960 -0.017 0.000 0.217 58 G C 1.332 176.335 174.900 0.172 0.000 1.158 58 G CA 1.207 46.358 45.100 0.085 0.000 0.771 58 G HN 0.349 nan 8.290 nan 0.000 0.545 59 H N 0.725 119.893 119.070 0.163 0.000 2.389 59 H HA 0.052 4.596 4.556 -0.019 0.000 0.299 59 H C 2.671 178.114 175.328 0.192 0.000 1.081 59 H CA 1.659 57.865 56.048 0.263 0.000 1.345 59 H CB -0.539 29.507 29.762 0.473 0.000 1.393 59 H HN 0.219 nan 8.280 nan 0.000 0.520 60 G N 0.816 109.680 108.800 0.107 0.000 2.440 60 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.218 60 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.218 60 G C 1.809 176.717 174.900 0.014 0.000 1.154 60 G CA 0.734 45.853 45.100 0.032 0.000 0.767 60 G HN 0.247 nan 8.290 nan 0.000 0.552 61 K N 0.922 121.341 120.400 0.032 0.000 2.097 61 K HA -0.013 4.297 4.320 -0.017 0.000 0.206 61 K C 2.487 179.109 176.600 0.036 0.000 1.049 61 K CA 1.004 57.310 56.287 0.032 0.000 0.933 61 K CB -0.290 32.228 32.500 0.031 0.000 0.717 61 K HN 0.289 nan 8.250 nan 0.000 0.442 62 K N 0.159 120.572 120.400 0.021 0.000 2.057 62 K HA -0.078 4.232 4.320 -0.017 0.000 0.207 62 K C 2.122 178.728 176.600 0.010 0.000 1.049 62 K CA 1.185 57.490 56.287 0.030 0.000 0.931 62 K CB -0.177 32.361 32.500 0.064 0.000 0.714 62 K HN -0.078 nan 8.250 nan 0.000 0.440 63 V N 1.592 121.457 119.914 -0.081 0.000 2.295 63 V HA -0.266 3.844 4.120 -0.017 0.000 0.246 63 V C 2.429 178.572 176.094 0.082 0.000 1.049 63 V CA 2.103 64.385 62.300 -0.030 0.000 1.024 63 V CB -0.686 31.080 31.823 -0.095 0.000 0.648 63 V HN 0.358 nan 8.190 nan 0.000 0.447 64 A N -0.229 122.661 122.820 0.117 0.000 1.902 64 A HA -0.237 4.073 4.320 -0.017 0.000 0.217 64 A C 1.976 179.720 177.584 0.266 0.000 1.181 64 A CA 1.963 54.153 52.037 0.255 0.000 0.623 64 A CB -0.627 18.493 19.000 0.201 0.000 0.818 64 A HN 0.535 nan 8.150 nan 0.000 0.443 65 D N 0.144 120.640 120.400 0.160 0.000 2.144 65 D HA -0.047 4.583 4.640 -0.017 0.000 0.199 65 D C 2.191 178.571 176.300 0.134 0.000 0.984 65 D CA 1.443 55.531 54.000 0.146 0.000 0.834 65 D CB -0.404 40.455 40.800 0.098 0.000 0.955 65 D HN 0.426 nan 8.370 nan 0.000 0.465 66 A N 0.522 123.405 122.820 0.105 0.000 1.902 66 A HA -0.139 4.171 4.320 -0.017 0.000 0.217 66 A C 2.032 179.648 177.584 0.052 0.000 1.181 66 A CA 0.885 52.967 52.037 0.076 0.000 0.623 66 A CB -0.485 18.556 19.000 0.068 0.000 0.818 66 A HN 0.140 nan 8.150 nan 0.000 0.443 67 L N -0.202 121.050 121.223 0.048 0.000 2.093 67 L HA -0.080 4.250 4.340 -0.017 0.000 0.208 67 L C 2.638 179.399 176.870 -0.182 0.000 1.085 67 L CA 2.270 57.052 54.840 -0.097 0.000 0.755 67 L CB -1.659 40.299 42.059 -0.169 0.000 0.904 67 L HN 0.372 nan 8.230 nan 0.000 0.435 68 T N -0.502 114.111 114.554 0.098 0.000 2.746 68 T HA -0.200 4.140 4.350 -0.017 0.000 0.267 68 T C 1.730 176.493 174.700 0.104 0.000 1.039 68 T CA 1.601 63.823 62.100 0.204 0.000 1.142 68 T CB -0.246 68.860 68.868 0.396 0.000 0.866 68 T HN 0.298 nan 8.240 nan 0.000 0.444 69 N N 1.544 120.319 118.700 0.125 0.000 2.120 69 N HA -0.058 4.672 4.740 -0.017 0.000 0.188 69 N C 1.909 177.545 175.510 0.211 0.000 1.024 69 N CA 1.627 54.784 53.050 0.179 0.000 0.852 69 N CB -0.506 38.051 38.487 0.116 0.000 1.003 69 N HN 0.353 nan 8.380 nan 0.000 0.424 70 A N 0.023 122.912 122.820 0.114 0.000 1.902 70 A HA -0.069 4.241 4.320 -0.017 0.000 0.217 70 A C 2.459 180.146 177.584 0.172 0.000 1.181 70 A CA 1.715 53.838 52.037 0.143 0.000 0.623 70 A CB -0.936 18.119 19.000 0.091 0.000 0.818 70 A HN 0.187 nan 8.150 nan 0.000 0.443 71 V N -0.151 119.776 119.914 0.022 0.000 2.343 71 V HA -0.243 3.867 4.120 -0.017 0.000 0.247 71 V C 3.034 179.083 176.094 -0.075 0.000 1.051 71 V CA 1.901 64.107 62.300 -0.157 0.000 1.036 71 V CB -1.205 30.389 31.823 -0.382 0.000 0.654 71 V HN 0.613 nan 8.190 nan 0.000 0.451 72 A N -1.381 121.414 122.820 -0.042 0.000 2.019 72 A HA -0.188 4.122 4.320 -0.017 0.000 0.219 72 A C 1.664 179.012 177.584 -0.392 0.000 1.164 72 A CA 1.413 53.353 52.037 -0.163 0.000 0.644 72 A CB -0.475 18.452 19.000 -0.121 0.000 0.805 72 A HN 0.720 nan 8.150 nan 0.000 0.449 73 H N -1.384 117.696 119.070 0.018 0.000 2.481 73 H HA 0.214 4.760 4.556 -0.017 0.000 0.273 73 H C 1.234 176.581 175.328 0.032 0.000 1.145 73 H CA 0.133 56.194 56.048 0.022 0.000 0.964 73 H CB 0.370 30.144 29.762 0.021 0.000 1.722 73 H HN 0.232 nan 8.280 nan 0.000 0.573 74 V N 0.636 120.590 119.914 0.067 0.000 2.568 74 V HA -0.199 3.911 4.120 -0.017 0.000 0.253 74 V C 1.348 177.488 176.094 0.076 0.000 1.072 74 V CA 1.962 64.320 62.300 0.096 0.000 1.084 74 V CB 0.069 31.924 31.823 0.053 0.000 0.676 74 V HN 0.433 nan 8.190 nan 0.000 0.469 75 D N -0.651 119.780 120.400 0.052 0.000 2.349 75 D HA 0.012 4.642 4.640 -0.017 0.000 0.215 75 D C 0.477 176.808 176.300 0.052 0.000 1.016 75 D CA 0.726 54.752 54.000 0.043 0.000 0.870 75 D CB 0.305 41.120 40.800 0.025 0.000 0.917 75 D HN 0.525 nan 8.370 nan 0.000 0.524 76 D N -0.168 120.282 120.400 0.082 0.000 2.945 76 D HA 0.176 4.806 4.640 -0.017 0.000 0.369 76 D C 1.321 177.663 176.300 0.070 0.000 1.294 76 D CA -0.111 53.935 54.000 0.076 0.000 0.778 76 D CB 0.177 41.041 40.800 0.106 0.000 1.188 76 D HN -0.191 nan 8.370 nan 0.000 0.479 77 M N 0.069 119.699 119.600 0.051 0.000 2.086 77 M HA -0.010 4.460 4.480 -0.017 0.000 0.261 77 M C -0.818 175.472 176.300 -0.016 0.000 1.067 77 M CA 1.622 56.936 55.300 0.023 0.000 1.116 77 M CB -0.920 31.681 32.600 0.002 0.000 1.348 77 M HN 0.131 nan 8.290 nan 0.000 0.407 78 P HA -0.146 nan 4.420 nan 0.000 0.215 78 P C 0.825 178.110 177.300 -0.025 0.000 1.153 78 P CA 1.432 64.514 63.100 -0.030 0.000 0.853 78 P CB -0.170 31.515 31.700 -0.025 0.000 0.788 79 N N -0.539 118.148 118.700 -0.022 0.000 2.207 79 N HA -0.081 4.648 4.740 -0.017 0.000 0.182 79 N C 1.653 177.127 175.510 -0.060 0.000 1.020 79 N CA 1.257 54.288 53.050 -0.030 0.000 0.858 79 N CB -0.806 37.669 38.487 -0.021 0.000 0.991 79 N HN -0.088 nan 8.380 nan 0.000 0.427 80 A N 0.225 122.990 122.820 -0.091 0.000 1.972 80 A HA -0.003 4.306 4.320 -0.017 0.000 0.219 80 A C 1.790 179.320 177.584 -0.091 0.000 1.169 80 A CA 0.967 52.903 52.037 -0.169 0.000 0.635 80 A CB -0.525 18.340 19.000 -0.224 0.000 0.810 80 A HN 0.386 nan 8.150 nan 0.000 0.446 81 L N -0.785 120.408 121.223 -0.051 0.000 2.700 81 L HA 0.110 4.440 4.340 -0.017 0.000 0.234 81 L C 2.191 179.056 176.870 -0.007 0.000 1.156 81 L CA 0.319 55.143 54.840 -0.027 0.000 0.946 81 L CB 0.023 42.056 42.059 -0.043 0.000 1.216 81 L HN 0.400 nan 8.230 nan 0.000 0.493 82 S N 1.033 116.727 115.700 -0.010 0.000 2.365 82 S HA -0.256 4.204 4.470 -0.017 0.000 0.225 82 S C 2.174 176.795 174.600 0.034 0.000 1.039 82 S CA 1.853 60.058 58.200 0.009 0.000 1.033 82 S CB 0.121 63.322 63.200 0.003 0.000 0.887 82 S HN 0.550 nan 8.310 nan 0.000 0.447 83 A N 0.477 123.319 122.820 0.036 0.000 1.969 83 A HA 0.073 4.383 4.320 -0.017 0.000 0.218 83 A C 2.043 179.680 177.584 0.088 0.000 1.169 83 A CA 1.177 53.247 52.037 0.055 0.000 0.635 83 A CB -0.580 18.446 19.000 0.044 0.000 0.810 83 A HN 0.507 nan 8.150 nan 0.000 0.445 84 L N -0.354 120.930 121.223 0.101 0.000 2.156 84 L HA -0.012 4.318 4.340 -0.017 0.000 0.208 84 L C 2.632 179.647 176.870 0.242 0.000 1.095 84 L CA 1.903 56.861 54.840 0.197 0.000 0.770 84 L CB -0.619 41.532 42.059 0.154 0.000 0.914 84 L HN 0.305 nan 8.230 nan 0.000 0.439 85 S N -0.445 115.322 115.700 0.112 0.000 2.368 85 S HA -0.174 4.286 4.470 -0.017 0.000 0.225 85 S C 1.532 176.180 174.600 0.080 0.000 1.030 85 S CA 1.331 59.580 58.200 0.082 0.000 0.999 85 S CB -0.285 62.929 63.200 0.024 0.000 0.844 85 S HN 0.477 nan 8.310 nan 0.000 0.459 86 D N 1.239 121.687 120.400 0.081 0.000 2.097 86 D HA -0.073 4.557 4.640 -0.017 0.000 0.195 86 D C 1.918 178.249 176.300 0.051 0.000 0.989 86 D CA 0.634 54.694 54.000 0.099 0.000 0.827 86 D CB -0.516 40.370 40.800 0.144 0.000 0.966 86 D HN 0.215 nan 8.370 nan 0.000 0.456 87 L N 0.422 121.691 121.223 0.076 0.000 2.017 87 L HA -0.190 4.139 4.340 -0.017 0.000 0.208 87 L C 2.005 178.830 176.870 -0.075 0.000 1.073 87 L CA 1.962 56.806 54.840 0.006 0.000 0.745 87 L CB -0.577 41.481 42.059 -0.001 0.000 0.894 87 L HN 0.054 nan 8.230 nan 0.000 0.432 88 H N -0.797 118.279 119.070 0.010 0.000 2.363 88 H HA 0.086 4.632 4.556 -0.017 0.000 0.301 88 H C 2.147 177.324 175.328 -0.250 0.000 1.074 88 H CA 1.371 57.445 56.048 0.042 0.000 1.354 88 H CB -0.426 29.517 29.762 0.302 0.000 1.397 88 H HN 0.490 nan 8.280 nan 0.000 0.516 89 A N 0.333 122.967 122.820 -0.310 0.000 1.897 89 A HA -0.147 4.162 4.320 -0.017 0.000 0.215 89 A C 1.462 178.571 177.584 -0.792 0.000 1.181 89 A CA 1.566 53.059 52.037 -0.907 0.000 0.620 89 A CB -0.193 18.302 19.000 -0.841 0.000 0.821 89 A HN 0.457 nan 8.150 nan 0.000 0.443 90 H N -1.862 117.105 119.070 -0.172 0.000 2.654 90 H HA 0.194 4.742 4.556 -0.014 0.000 0.264 90 H C 1.711 176.971 175.328 -0.113 0.000 0.954 90 H CA 1.236 57.208 56.048 -0.128 0.000 1.199 90 H CB 0.456 30.174 29.762 -0.073 0.000 1.446 90 H HN 0.603 nan 8.280 nan 0.000 0.516 91 K N 0.593 120.964 120.400 -0.047 0.000 2.363 91 K HA 0.133 4.443 4.320 -0.017 0.000 0.215 91 K C 1.809 178.349 176.600 -0.100 0.000 1.179 91 K CA 0.013 56.263 56.287 -0.061 0.000 0.856 91 K CB 0.312 32.781 32.500 -0.051 0.000 1.371 91 K HN -0.023 nan 8.250 nan 0.000 0.455 92 L N 1.080 122.216 121.223 -0.145 0.000 2.027 92 L HA 0.023 4.353 4.340 -0.017 0.000 0.206 92 L C 0.554 177.384 176.870 -0.066 0.000 1.074 92 L CA 0.995 55.751 54.840 -0.141 0.000 0.745 92 L CB -0.397 41.510 42.059 -0.254 0.000 0.898 92 L HN 0.303 nan 8.230 nan 0.000 0.433 93 R N -0.523 119.911 120.500 -0.110 0.000 3.336 93 R HA -0.129 4.201 4.340 -0.017 0.000 0.260 93 R C -0.689 175.674 176.300 0.105 0.000 1.032 93 R CA -0.192 55.840 56.100 -0.113 0.000 0.693 93 R CB -2.041 28.205 30.300 -0.092 0.000 1.134 93 R HN 0.085 nan 8.270 nan 0.000 0.433 94 V N 1.180 121.168 119.914 0.124 0.000 2.521 94 V HA -0.002 4.108 4.120 -0.017 0.000 0.286 94 V C 1.205 177.449 176.094 0.249 0.000 1.034 94 V CA -0.131 62.090 62.300 -0.131 0.000 1.045 94 V CB 1.170 32.793 31.823 -0.333 0.000 0.974 94 V HN 0.219 nan 8.190 nan 0.000 0.480 95 D N 6.580 127.106 120.400 0.210 0.000 2.488 95 D HA 0.020 4.650 4.640 -0.017 0.000 0.238 95 D C -1.542 174.885 176.300 0.211 0.000 1.138 95 D CA -1.093 53.063 54.000 0.261 0.000 0.873 95 D CB 1.854 42.802 40.800 0.247 0.000 1.183 95 D HN 0.270 nan 8.370 nan 0.000 0.458 96 P HA -0.151 nan 4.420 nan 0.000 0.217 96 P C 1.574 178.967 177.300 0.155 0.000 1.148 96 P CA 0.472 63.615 63.100 0.072 0.000 0.828 96 P CB 0.278 31.869 31.700 -0.182 0.000 0.783 97 V N -0.217 119.748 119.914 0.085 0.000 2.469 97 V HA -0.298 3.812 4.120 -0.017 0.000 0.251 97 V C 1.765 177.871 176.094 0.020 0.000 1.064 97 V CA 2.194 64.519 62.300 0.040 0.000 1.066 97 V CB -1.552 30.292 31.823 0.035 0.000 0.667 97 V HN 0.196 nan 8.190 nan 0.000 0.461 98 N N -0.207 118.501 118.700 0.013 0.000 2.289 98 N HA -0.126 4.604 4.740 -0.017 0.000 0.184 98 N C 1.570 176.965 175.510 -0.192 0.000 1.016 98 N CA 1.214 54.193 53.050 -0.118 0.000 0.872 98 N CB -0.336 38.035 38.487 -0.194 0.000 0.973 98 N HN 0.459 nan 8.380 nan 0.000 0.433 99 F N 1.759 121.641 119.950 -0.112 0.000 2.216 99 F HA -0.126 4.380 4.527 -0.035 0.000 0.300 99 F C 2.311 178.049 175.800 -0.104 0.000 1.085 99 F CA 0.887 58.816 58.000 -0.117 0.000 1.326 99 F CB -0.251 38.653 39.000 -0.160 0.000 1.027 99 F HN 0.112 nan 8.300 nan 0.000 0.497 100 K N 0.949 121.381 120.400 0.052 0.000 2.148 100 K HA -0.116 4.194 4.320 -0.017 0.000 0.204 100 K C 1.811 178.368 176.600 -0.071 0.000 1.050 100 K CA 1.470 57.750 56.287 -0.012 0.000 0.942 100 K CB -0.719 31.757 32.500 -0.041 0.000 0.724 100 K HN 0.333 nan 8.250 nan 0.000 0.446 101 L N 1.109 122.224 121.223 -0.180 0.000 2.027 101 L HA -0.093 4.237 4.340 -0.017 0.000 0.206 101 L C 2.734 179.553 176.870 -0.084 0.000 1.074 101 L CA 0.825 55.466 54.840 -0.332 0.000 0.745 101 L CB -0.593 41.140 42.059 -0.543 0.000 0.898 101 L HN 0.180 nan 8.230 nan 0.000 0.433 102 L N -0.490 120.689 121.223 -0.075 0.000 2.017 102 L HA -0.219 4.111 4.340 -0.017 0.000 0.208 102 L C 2.759 179.645 176.870 0.028 0.000 1.073 102 L CA 1.392 56.211 54.840 -0.036 0.000 0.745 102 L CB -0.106 41.903 42.059 -0.085 0.000 0.894 102 L HN 0.271 nan 8.230 nan 0.000 0.432 103 S N -1.251 114.478 115.700 0.048 0.000 2.365 103 S HA -0.294 4.166 4.470 -0.017 0.000 0.225 103 S C 1.841 176.518 174.600 0.129 0.000 1.039 103 S CA 1.489 59.740 58.200 0.085 0.000 1.033 103 S CB -0.608 62.638 63.200 0.077 0.000 0.887 103 S HN 0.600 nan 8.310 nan 0.000 0.447 104 H N 0.172 119.268 119.070 0.044 0.000 2.319 104 H HA -0.133 4.419 4.556 -0.005 0.000 0.299 104 H C 2.144 177.526 175.328 0.090 0.000 1.092 104 H CA 1.866 57.963 56.048 0.082 0.000 1.302 104 H CB -0.391 29.420 29.762 0.080 0.000 1.373 104 H HN 0.411 nan 8.280 nan 0.000 0.497 105 C N 0.793 120.093 119.300 -0.000 0.000 2.425 105 C HA -0.116 4.334 4.460 -0.017 0.000 0.277 105 C C 2.934 177.879 174.990 -0.075 0.000 1.280 105 C CA 0.228 59.205 59.018 -0.069 0.000 1.744 105 C CB -1.086 26.680 27.740 0.043 0.000 1.989 105 C HN 0.500 nan 8.230 nan 0.000 0.491 106 L N -0.041 121.179 121.223 -0.004 0.000 2.056 106 L HA -0.046 4.284 4.340 -0.017 0.000 0.207 106 L C 2.326 179.198 176.870 0.004 0.000 1.078 106 L CA 1.600 56.469 54.840 0.048 0.000 0.749 106 L CB -1.402 40.735 42.059 0.129 0.000 0.901 106 L HN 0.187 nan 8.230 nan 0.000 0.433 107 L N -1.198 120.023 121.223 -0.004 0.000 2.017 107 L HA -0.175 4.155 4.340 -0.017 0.000 0.208 107 L C 2.567 179.259 176.870 -0.297 0.000 1.073 107 L CA 1.363 56.181 54.840 -0.035 0.000 0.745 107 L CB -0.844 41.275 42.059 0.100 0.000 0.894 107 L HN 0.023 nan 8.230 nan 0.000 0.432 108 V N -0.993 118.729 119.914 -0.321 0.000 2.332 108 V HA -0.340 3.770 4.120 -0.017 0.000 0.248 108 V C 2.428 178.319 176.094 -0.338 0.000 1.055 108 V CA 2.211 64.295 62.300 -0.360 0.000 1.038 108 V CB -1.041 30.573 31.823 -0.348 0.000 0.651 108 V HN 0.503 nan 8.190 nan 0.000 0.450 109 T N 0.257 114.665 114.554 -0.243 0.000 2.708 109 T HA -0.144 4.196 4.350 -0.017 0.000 0.266 109 T C 1.870 176.402 174.700 -0.280 0.000 1.037 109 T CA 1.356 63.340 62.100 -0.195 0.000 1.146 109 T CB -0.310 68.496 68.868 -0.104 0.000 0.865 109 T HN 0.152 nan 8.240 nan 0.000 0.435 110 L N 1.288 122.325 121.223 -0.310 0.000 2.017 110 L HA 0.061 4.390 4.340 -0.017 0.000 0.208 110 L C 2.852 179.379 176.870 -0.572 0.000 1.073 110 L CA 1.582 56.221 54.840 -0.335 0.000 0.745 110 L CB -1.521 40.463 42.059 -0.125 0.000 0.894 110 L HN 0.249 nan 8.230 nan 0.000 0.432 111 A N -0.630 121.583 122.820 -1.011 0.000 1.917 111 A HA -0.207 4.103 4.320 -0.017 0.000 0.219 111 A C 2.424 179.696 177.584 -0.520 0.000 1.182 111 A CA 1.992 53.353 52.037 -1.126 0.000 0.633 111 A CB -0.910 17.427 19.000 -1.104 0.000 0.819 111 A HN 0.406 nan 8.150 nan 0.000 0.448 112 A N -2.235 120.308 122.820 -0.461 0.000 2.067 112 A HA -0.099 4.211 4.320 -0.017 0.000 0.219 112 A C 1.893 179.144 177.584 -0.555 0.000 1.158 112 A CA 1.432 53.201 52.037 -0.447 0.000 0.661 112 A CB -0.569 18.154 19.000 -0.462 0.000 0.801 112 A HN 0.698 nan 8.150 nan 0.000 0.452 113 H N -1.974 116.871 119.070 -0.376 0.000 2.885 113 H HA 0.336 4.881 4.556 -0.018 0.000 0.260 113 H C -0.051 175.151 175.328 -0.211 0.000 0.985 113 H CA 0.182 56.022 56.048 -0.348 0.000 1.210 113 H CB 0.542 29.889 29.762 -0.692 0.000 1.466 113 H HN 0.269 nan 8.280 nan 0.000 0.493 114 L N 3.339 124.516 121.223 -0.077 0.000 2.784 114 L HA 0.178 4.508 4.340 -0.017 0.000 0.241 114 L C -1.596 175.294 176.870 0.033 0.000 1.352 114 L CA -1.263 53.581 54.840 0.007 0.000 0.911 114 L CB 1.298 43.389 42.059 0.053 0.000 1.227 114 L HN -0.034 nan 8.230 nan 0.000 0.501 115 P HA -0.271 nan 4.420 nan 0.000 0.214 115 P C 1.492 178.834 177.300 0.070 0.000 1.169 115 P CA 1.893 65.007 63.100 0.024 0.000 0.908 115 P CB 0.430 32.123 31.700 -0.010 0.000 0.791 116 A N 0.699 123.550 122.820 0.052 0.000 1.908 116 A HA -0.197 4.113 4.320 -0.017 0.000 0.218 116 A C 2.105 179.734 177.584 0.074 0.000 1.181 116 A CA 1.969 54.038 52.037 0.054 0.000 0.627 116 A CB -0.972 18.051 19.000 0.038 0.000 0.818 116 A HN 0.269 nan 8.150 nan 0.000 0.445 117 E N -1.157 119.102 120.200 0.097 0.000 2.299 117 E HA -0.024 4.316 4.350 -0.017 0.000 0.193 117 E C 0.397 177.090 176.600 0.154 0.000 0.998 117 E CA 0.078 56.544 56.400 0.110 0.000 0.851 117 E CB -0.487 29.281 29.700 0.113 0.000 0.795 117 E HN 0.541 nan 8.360 nan 0.000 0.492 118 F N 4.299 124.258 119.950 0.016 0.000 2.668 118 F HA 0.048 4.563 4.527 -0.021 0.000 0.365 118 F C 0.568 176.392 175.800 0.040 0.000 1.165 118 F CA -0.367 57.643 58.000 0.017 0.000 1.344 118 F CB -0.570 38.414 39.000 -0.026 0.000 1.658 118 F HN -0.202 nan 8.300 nan 0.000 0.620 119 T N -0.106 114.403 114.554 -0.073 0.000 2.788 119 T HA 0.212 4.552 4.350 -0.017 0.000 0.287 119 T C -1.505 173.095 174.700 -0.168 0.000 1.007 119 T CA -1.488 60.567 62.100 -0.074 0.000 1.005 119 T CB 1.140 69.988 68.868 -0.034 0.000 1.012 119 T HN 0.068 nan 8.240 nan 0.000 0.530 120 P HA -0.035 nan 4.420 nan 0.000 0.215 120 P C 1.668 178.898 177.300 -0.117 0.000 1.153 120 P CA 1.576 64.620 63.100 -0.093 0.000 0.853 120 P CB -0.329 31.339 31.700 -0.054 0.000 0.788 121 A N -0.778 121.991 122.820 -0.086 0.000 1.930 121 A HA -0.137 4.173 4.320 -0.017 0.000 0.217 121 A C 2.320 179.861 177.584 -0.071 0.000 1.175 121 A CA 1.666 53.662 52.037 -0.069 0.000 0.627 121 A CB -1.634 17.341 19.000 -0.043 0.000 0.815 121 A HN 0.036 nan 8.150 nan 0.000 0.443 122 V N -0.545 119.312 119.914 -0.095 0.000 2.358 122 V HA -0.268 3.842 4.120 -0.017 0.000 0.246 122 V C 2.389 178.411 176.094 -0.120 0.000 1.047 122 V CA 2.149 64.399 62.300 -0.082 0.000 1.035 122 V CB -1.035 30.753 31.823 -0.057 0.000 0.658 122 V HN 0.862 nan 8.190 nan 0.000 0.452 123 H N 0.342 119.120 119.070 -0.487 0.000 2.319 123 H HA -0.215 4.329 4.556 -0.020 0.000 0.299 123 H C 2.248 177.479 175.328 -0.163 0.000 1.092 123 H CA 1.558 57.259 56.048 -0.578 0.000 1.302 123 H CB 0.096 29.391 29.762 -0.778 0.000 1.373 123 H HN 0.418 nan 8.280 nan 0.000 0.497 124 A N 0.168 122.948 122.820 -0.068 0.000 1.877 124 A HA -0.169 4.141 4.320 -0.017 0.000 0.216 124 A C 2.605 180.203 177.584 0.023 0.000 1.186 124 A CA 1.795 53.793 52.037 -0.065 0.000 0.620 124 A CB -0.780 18.163 19.000 -0.095 0.000 0.822 124 A HN 0.511 nan 8.150 nan 0.000 0.443 125 S N -0.129 115.587 115.700 0.027 0.000 2.382 125 S HA -0.074 4.386 4.470 -0.017 0.000 0.228 125 S C 1.811 176.489 174.600 0.131 0.000 1.027 125 S CA 1.383 59.618 58.200 0.058 0.000 0.991 125 S CB -0.432 62.786 63.200 0.030 0.000 0.823 125 S HN 0.491 nan 8.310 nan 0.000 0.469 126 L N 1.058 122.377 121.223 0.161 0.000 2.056 126 L HA -0.142 4.188 4.340 -0.017 0.000 0.207 126 L C 2.402 179.440 176.870 0.281 0.000 1.078 126 L CA 1.374 56.371 54.840 0.263 0.000 0.749 126 L CB -0.522 41.723 42.059 0.310 0.000 0.901 126 L HN 0.248 nan 8.230 nan 0.000 0.433 127 D N 0.179 120.722 120.400 0.239 0.000 2.097 127 D HA -0.190 4.440 4.640 -0.017 0.000 0.195 127 D C 2.168 178.544 176.300 0.128 0.000 0.989 127 D CA 1.363 55.480 54.000 0.196 0.000 0.827 127 D CB 0.169 41.084 40.800 0.191 0.000 0.966 127 D HN 0.094 nan 8.370 nan 0.000 0.456 128 K N -0.790 119.678 120.400 0.113 0.000 2.057 128 K HA -0.141 4.169 4.320 -0.017 0.000 0.207 128 K C 2.106 178.762 176.600 0.094 0.000 1.049 128 K CA 1.007 57.340 56.287 0.077 0.000 0.931 128 K CB -0.386 32.155 32.500 0.068 0.000 0.714 128 K HN 0.198 nan 8.250 nan 0.000 0.440 129 F N 2.024 121.976 119.950 0.002 0.000 2.095 129 F HA -0.186 4.334 4.527 -0.013 0.000 0.298 129 F C 1.763 177.543 175.800 -0.032 0.000 1.104 129 F CA 1.392 59.378 58.000 -0.023 0.000 1.232 129 F CB -0.307 38.676 39.000 -0.029 0.000 0.987 129 F HN -0.110 nan 8.300 nan 0.000 0.475 130 L N -0.032 121.122 121.223 -0.115 0.000 2.083 130 L HA -0.189 4.141 4.340 -0.017 0.000 0.209 130 L C 2.791 179.548 176.870 -0.189 0.000 1.083 130 L CA 1.110 55.823 54.840 -0.211 0.000 0.752 130 L CB -1.226 40.839 42.059 0.010 0.000 0.899 130 L HN 0.283 nan 8.230 nan 0.000 0.433 131 A N -0.616 122.141 122.820 -0.105 0.000 1.933 131 A HA -0.171 4.139 4.320 -0.017 0.000 0.218 131 A C 2.508 179.992 177.584 -0.167 0.000 1.175 131 A CA 1.980 53.955 52.037 -0.104 0.000 0.628 131 A CB -0.489 18.479 19.000 -0.053 0.000 0.814 131 A HN 0.379 nan 8.150 nan 0.000 0.444 132 S N -0.365 115.219 115.700 -0.193 0.000 2.368 132 S HA -0.118 4.342 4.470 -0.017 0.000 0.224 132 S C 1.900 176.329 174.600 -0.284 0.000 1.029 132 S CA 1.354 59.432 58.200 -0.204 0.000 0.988 132 S CB -0.495 62.605 63.200 -0.167 0.000 0.838 132 S HN 0.341 nan 8.310 nan 0.000 0.462 133 V N 1.931 121.589 119.914 -0.427 0.000 2.287 133 V HA -0.192 3.918 4.120 -0.017 0.000 0.248 133 V C 2.472 178.372 176.094 -0.324 0.000 1.053 133 V CA 2.002 64.055 62.300 -0.413 0.000 1.027 133 V CB -1.026 30.476 31.823 -0.536 0.000 0.646 133 V HN 0.432 nan 8.190 nan 0.000 0.447 134 S N -0.361 115.162 115.700 -0.295 0.000 2.370 134 S HA -0.242 4.218 4.470 -0.017 0.000 0.226 134 S C 2.072 176.376 174.600 -0.493 0.000 1.033 134 S CA 2.094 60.069 58.200 -0.375 0.000 1.011 134 S CB -0.514 62.558 63.200 -0.213 0.000 0.852 134 S HN 0.695 nan 8.310 nan 0.000 0.457 135 T N 1.987 116.337 114.554 -0.340 0.000 2.746 135 T HA -0.061 4.279 4.350 -0.017 0.000 0.267 135 T C 1.937 176.463 174.700 -0.289 0.000 1.039 135 T CA 1.266 63.187 62.100 -0.298 0.000 1.142 135 T CB -0.406 68.343 68.868 -0.198 0.000 0.866 135 T HN 0.190 nan 8.240 nan 0.000 0.444 136 V N 1.565 121.325 119.914 -0.256 0.000 2.295 136 V HA -0.088 4.022 4.120 -0.017 0.000 0.246 136 V C 2.473 178.424 176.094 -0.238 0.000 1.049 136 V CA 1.381 63.560 62.300 -0.201 0.000 1.024 136 V CB -0.639 31.087 31.823 -0.161 0.000 0.648 136 V HN 0.459 nan 8.190 nan 0.000 0.447 137 L N 0.700 121.716 121.223 -0.346 0.000 2.265 137 L HA -0.126 4.203 4.340 -0.017 0.000 0.215 137 L C 2.267 178.896 176.870 -0.401 0.000 1.117 137 L CA 1.966 56.577 54.840 -0.382 0.000 0.782 137 L CB -0.768 40.977 42.059 -0.523 0.000 0.914 137 L HN 0.622 nan 8.230 nan 0.000 0.441 138 T N -5.619 108.589 114.554 -0.578 0.000 3.054 138 T HA 0.035 4.375 4.350 -0.017 0.000 0.255 138 T C 1.738 176.253 174.700 -0.309 0.000 1.035 138 T CA 0.382 62.053 62.100 -0.714 0.000 0.941 138 T CB 0.172 68.366 68.868 -1.123 0.000 1.026 138 T HN 0.299 nan 8.240 nan 0.000 0.533 139 S N 1.993 117.582 115.700 -0.184 0.000 2.442 139 S HA -0.027 4.433 4.470 -0.017 0.000 0.236 139 S C 1.552 176.149 174.600 -0.004 0.000 1.007 139 S CA 0.545 58.687 58.200 -0.096 0.000 0.965 139 S CB -0.464 62.683 63.200 -0.088 0.000 0.773 139 S HN 0.565 nan 8.310 nan 0.000 0.504 140 K N -0.523 119.911 120.400 0.057 0.000 2.440 140 K HA 0.302 4.612 4.320 -0.017 0.000 0.206 140 K C 0.384 177.038 176.600 0.090 0.000 1.025 140 K CA -0.262 56.068 56.287 0.072 0.000 1.135 140 K CB 0.038 32.568 32.500 0.050 0.000 0.856 140 K HN 0.234 nan 8.250 nan 0.000 0.502 141 Y N 1.740 121.976 120.300 -0.107 0.000 2.274 141 Y HA -0.168 4.377 4.550 -0.008 0.000 0.290 141 Y C 1.022 176.909 175.900 -0.021 0.000 1.145 141 Y CA 0.909 58.955 58.100 -0.090 0.000 1.203 141 Y CB 0.058 38.475 38.460 -0.072 0.000 0.984 141 Y HN 0.127 nan 8.280 nan 0.000 0.533 142 R N 0.000 120.587 120.500 0.145 0.000 2.786 142 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 142 R CA 0.000 56.158 56.100 0.097 0.000 0.921 142 R CB 0.000 30.352 30.300 0.087 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535