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_A 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 -0.017 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 E N 3.104 123.300 120.200 -0.006 0.000 2.293 2 E HA 0.470 4.810 4.350 -0.015 0.000 0.270 2 E C -1.644 174.965 176.600 0.013 0.000 0.879 2 E CA -0.910 55.491 56.400 0.002 0.000 0.756 2 E CB 2.269 31.968 29.700 -0.000 0.000 1.208 2 E HN 0.654 nan 8.360 nan 0.000 0.428 3 L N 2.869 124.108 121.223 0.027 0.000 2.410 3 L HA 0.095 4.426 4.340 -0.015 0.000 0.273 3 L C 0.799 177.682 176.870 0.021 0.000 1.144 3 L CA 0.464 55.327 54.840 0.039 0.000 0.863 3 L CB 0.533 42.634 42.059 0.069 0.000 1.140 3 L HN 0.527 nan 8.230 nan 0.000 0.463 4 S N 5.132 120.840 115.700 0.014 0.000 2.608 4 S HA 0.363 4.824 4.470 -0.015 0.000 0.261 4 S C -1.787 172.815 174.600 0.002 0.000 1.314 4 S CA -0.872 57.331 58.200 0.005 0.000 0.992 4 S CB 0.616 63.817 63.200 0.001 0.000 0.935 4 S HN 0.535 nan 8.310 nan 0.000 0.564 5 P HA 0.075 nan 4.420 nan 0.000 0.217 5 P C 1.507 178.801 177.300 -0.010 0.000 1.151 5 P CA 1.662 64.758 63.100 -0.006 0.000 0.828 5 P CB -0.250 31.447 31.700 -0.005 0.000 0.788 6 A N -0.053 122.762 122.820 -0.008 0.000 1.930 6 A HA -0.203 4.108 4.320 -0.015 0.000 0.217 6 A C 2.000 179.576 177.584 -0.013 0.000 1.175 6 A CA 1.837 53.868 52.037 -0.011 0.000 0.627 6 A CB -1.384 17.611 19.000 -0.009 0.000 0.815 6 A HN 0.077 nan 8.150 nan 0.000 0.443 7 D N 0.179 120.574 120.400 -0.008 0.000 2.104 7 D HA -0.155 4.476 4.640 -0.015 0.000 0.194 7 D C 1.887 178.170 176.300 -0.029 0.000 0.994 7 D CA 1.582 55.579 54.000 -0.006 0.000 0.830 7 D CB -0.293 40.517 40.800 0.016 0.000 0.959 7 D HN 0.537 nan 8.370 nan 0.000 0.452 8 K N 0.127 120.509 120.400 -0.030 0.000 2.097 8 K HA -0.076 4.235 4.320 -0.015 0.000 0.206 8 K C 2.192 178.752 176.600 -0.067 0.000 1.049 8 K CA 1.093 57.343 56.287 -0.061 0.000 0.933 8 K CB -0.236 32.239 32.500 -0.042 0.000 0.717 8 K HN 0.032 nan 8.250 nan 0.000 0.442 9 T N 1.494 116.025 114.554 -0.039 0.000 2.746 9 T HA -0.086 4.255 4.350 -0.015 0.000 0.267 9 T C 1.581 176.265 174.700 -0.027 0.000 1.039 9 T CA 1.289 63.372 62.100 -0.030 0.000 1.142 9 T CB -0.228 68.630 68.868 -0.018 0.000 0.866 9 T HN 0.204 nan 8.240 nan 0.000 0.444 10 N N 0.976 119.660 118.700 -0.026 0.000 2.069 10 N HA -0.070 4.661 4.740 -0.015 0.000 0.191 10 N C 1.986 177.486 175.510 -0.018 0.000 1.031 10 N CA 0.814 53.855 53.050 -0.015 0.000 0.852 10 N CB -0.885 37.593 38.487 -0.014 0.000 1.018 10 N HN 0.192 nan 8.380 nan 0.000 0.423 11 V N 1.761 121.631 119.914 -0.075 0.000 2.295 11 V HA -0.219 3.892 4.120 -0.015 0.000 0.246 11 V C 2.135 178.183 176.094 -0.077 0.000 1.049 11 V CA 1.585 63.791 62.300 -0.156 0.000 1.024 11 V CB -0.403 31.146 31.823 -0.456 0.000 0.648 11 V HN 0.340 nan 8.190 nan 0.000 0.447 12 K N 0.183 120.531 120.400 -0.085 0.000 2.147 12 K HA -0.120 4.190 4.320 -0.015 0.000 0.205 12 K C 2.253 178.882 176.600 0.048 0.000 1.049 12 K CA 1.418 57.697 56.287 -0.014 0.000 0.936 12 K CB -0.369 32.109 32.500 -0.037 0.000 0.722 12 K HN 0.498 nan 8.250 nan 0.000 0.446 13 A N 1.633 124.473 122.820 0.034 0.000 1.854 13 A HA -0.044 4.267 4.320 -0.015 0.000 0.214 13 A C 2.419 180.047 177.584 0.074 0.000 1.192 13 A CA 1.627 53.690 52.037 0.043 0.000 0.611 13 A CB -0.714 18.303 19.000 0.029 0.000 0.832 13 A HN 0.297 nan 8.150 nan 0.000 0.442 14 A N -1.529 121.351 122.820 0.101 0.000 1.877 14 A HA -0.197 4.114 4.320 -0.015 0.000 0.216 14 A C 2.162 179.844 177.584 0.163 0.000 1.186 14 A CA 1.368 53.491 52.037 0.143 0.000 0.620 14 A CB -0.949 18.163 19.000 0.187 0.000 0.822 14 A HN 0.816 nan 8.150 nan 0.000 0.443 15 W N 0.670 121.969 121.300 -0.002 0.000 2.363 15 W HA -0.137 4.514 4.660 -0.015 0.000 0.296 15 W C 2.155 178.678 176.519 0.007 0.000 1.212 15 W CA 1.433 58.781 57.345 0.004 0.000 1.260 15 W CB -0.388 29.037 29.460 -0.057 0.000 1.131 15 W HN 0.415 nan 8.180 nan 0.000 0.530 16 G N 0.653 109.508 108.800 0.091 0.000 2.440 16 G HA2 -0.311 3.640 3.960 -0.015 0.000 0.218 16 G HA3 -0.311 3.640 3.960 -0.015 0.000 0.218 16 G C 1.635 176.506 174.900 -0.048 0.000 1.154 16 G CA 0.946 46.056 45.100 0.016 0.000 0.767 16 G HN 0.041 nan 8.290 nan 0.000 0.552 17 K N 0.379 120.764 120.400 -0.026 0.000 2.147 17 K HA 0.000 4.311 4.320 -0.015 0.000 0.205 17 K C 2.641 179.203 176.600 -0.064 0.000 1.049 17 K CA 0.715 56.990 56.287 -0.020 0.000 0.936 17 K CB -0.459 32.056 32.500 0.026 0.000 0.722 17 K HN 0.259 nan 8.250 nan 0.000 0.446 18 V N 0.189 119.988 119.914 -0.191 0.000 2.255 18 V HA -0.213 3.898 4.120 -0.015 0.000 0.247 18 V C 1.905 177.801 176.094 -0.330 0.000 1.051 18 V CA 1.846 63.950 62.300 -0.327 0.000 1.018 18 V CB -1.071 30.279 31.823 -0.788 0.000 0.641 18 V HN 0.687 nan 8.190 nan 0.000 0.445 19 G N 0.091 108.677 108.800 -0.356 0.000 2.634 19 G HA2 -0.387 3.564 3.960 -0.015 0.000 0.318 19 G HA3 -0.387 3.564 3.960 -0.015 0.000 0.318 19 G C 1.150 175.859 174.900 -0.319 0.000 1.207 19 G CA 0.856 45.799 45.100 -0.261 0.000 0.987 19 G HN 1.226 nan 8.290 nan 0.000 0.547 20 A N -1.060 121.550 122.820 -0.350 0.000 2.168 20 A HA 0.199 4.510 4.320 -0.015 0.000 0.215 20 A C 1.729 178.957 177.584 -0.594 0.000 1.152 20 A CA 1.840 53.627 52.037 -0.417 0.000 0.716 20 A CB -0.409 18.352 19.000 -0.398 0.000 0.794 20 A HN 0.711 nan 8.150 nan 0.000 0.465 21 H N -0.790 117.989 119.070 -0.485 0.000 2.539 21 H HA 0.283 4.830 4.556 -0.015 0.000 0.267 21 H C 2.239 177.057 175.328 -0.849 0.000 0.982 21 H CA 0.555 56.157 56.048 -0.743 0.000 1.146 21 H CB -0.118 28.834 29.762 -1.349 0.000 1.382 21 H HN 0.547 nan 8.280 nan 0.000 0.577 22 A N 1.048 123.558 122.820 -0.517 0.000 1.884 22 A HA -0.203 4.108 4.320 -0.015 0.000 0.219 22 A C 2.783 180.278 177.584 -0.148 0.000 1.197 22 A CA 1.968 53.794 52.037 -0.351 0.000 0.637 22 A CB -1.208 17.663 19.000 -0.215 0.000 0.827 22 A HN 0.466 nan 8.150 nan 0.000 0.450 23 G N -0.863 107.869 108.800 -0.113 0.000 2.422 23 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.218 23 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.218 23 G C 1.509 176.397 174.900 -0.021 0.000 1.146 23 G CA 1.147 46.224 45.100 -0.038 0.000 0.769 23 G HN 0.717 nan 8.290 nan 0.000 0.547 24 E N -0.640 119.524 120.200 -0.060 0.000 2.106 24 E HA -0.143 4.198 4.350 -0.015 0.000 0.192 24 E C 2.057 178.739 176.600 0.136 0.000 0.984 24 E CA 0.636 57.049 56.400 0.022 0.000 0.806 24 E CB -0.200 29.514 29.700 0.022 0.000 0.750 24 E HN 0.463 nan 8.360 nan 0.000 0.458 25 Y N 0.410 120.645 120.300 -0.108 0.000 2.242 25 Y HA 0.010 4.551 4.550 -0.015 0.000 0.291 25 Y C 2.573 178.451 175.900 -0.036 0.000 1.137 25 Y CA 1.012 59.033 58.100 -0.132 0.000 1.181 25 Y CB -1.277 37.066 38.460 -0.195 0.000 0.989 25 Y HN 0.173 nan 8.280 nan 0.000 0.527 26 G N -0.281 108.613 108.800 0.157 0.000 2.418 26 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.217 26 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.217 26 G C 1.971 176.907 174.900 0.061 0.000 1.158 26 G CA 1.263 46.427 45.100 0.107 0.000 0.771 26 G HN 0.453 nan 8.290 nan 0.000 0.545 27 A N 0.612 123.472 122.820 0.066 0.000 1.898 27 A HA -0.014 4.297 4.320 -0.015 0.000 0.216 27 A C 2.167 179.783 177.584 0.054 0.000 1.181 27 A CA 1.990 54.064 52.037 0.061 0.000 0.620 27 A CB -0.441 18.596 19.000 0.060 0.000 0.819 27 A HN 0.487 nan 8.150 nan 0.000 0.442 28 E N -0.106 120.137 120.200 0.071 0.000 2.106 28 E HA -0.082 4.259 4.350 -0.015 0.000 0.192 28 E C 2.095 178.699 176.600 0.006 0.000 0.984 28 E CA 0.904 57.341 56.400 0.061 0.000 0.806 28 E CB -0.243 29.505 29.700 0.081 0.000 0.750 28 E HN 0.518 nan 8.360 nan 0.000 0.458 29 A N 1.149 123.968 122.820 -0.001 0.000 1.902 29 A HA -0.155 4.156 4.320 -0.015 0.000 0.217 29 A C 2.188 179.700 177.584 -0.121 0.000 1.181 29 A CA 1.151 53.164 52.037 -0.040 0.000 0.623 29 A CB -0.630 18.370 19.000 -0.001 0.000 0.818 29 A HN 0.307 nan 8.150 nan 0.000 0.443 30 L N -0.925 120.201 121.223 -0.162 0.000 2.017 30 L HA -0.202 4.129 4.340 -0.015 0.000 0.208 30 L C 2.667 179.206 176.870 -0.550 0.000 1.073 30 L CA 1.854 56.428 54.840 -0.445 0.000 0.745 30 L CB -0.531 41.339 42.059 -0.315 0.000 0.894 30 L HN 0.620 nan 8.230 nan 0.000 0.432 31 E N 0.489 120.595 120.200 -0.158 0.000 2.110 31 E HA -0.243 4.098 4.350 -0.015 0.000 0.193 31 E C 2.331 178.919 176.600 -0.019 0.000 0.988 31 E CA 1.133 57.548 56.400 0.025 0.000 0.804 31 E CB 0.097 29.879 29.700 0.137 0.000 0.745 31 E HN 0.352 nan 8.360 nan 0.000 0.458 32 R N -0.023 120.440 120.500 -0.062 0.000 2.081 32 R HA -0.123 4.208 4.340 -0.015 0.000 0.235 32 R C 2.570 178.841 176.300 -0.048 0.000 1.131 32 R CA 1.750 57.818 56.100 -0.053 0.000 0.960 32 R CB -0.364 29.902 30.300 -0.056 0.000 0.856 32 R HN 0.346 nan 8.270 nan 0.000 0.436 33 M N 0.113 119.658 119.600 -0.091 0.000 2.086 33 M HA -0.167 4.304 4.480 -0.015 0.000 0.261 33 M C 1.378 177.716 176.300 0.063 0.000 1.067 33 M CA 1.784 57.096 55.300 0.020 0.000 1.116 33 M CB -0.033 32.474 32.600 -0.155 0.000 1.348 33 M HN 0.015 nan 8.290 nan 0.000 0.407 34 F N 0.616 120.609 119.950 0.071 0.000 2.171 34 F HA -0.163 4.354 4.527 -0.017 0.000 0.300 34 F C 2.089 177.906 175.800 0.027 0.000 1.090 34 F CA 1.178 59.208 58.000 0.050 0.000 1.293 34 F CB -1.066 37.938 39.000 0.007 0.000 1.013 34 F HN 0.175 nan 8.300 nan 0.000 0.486 35 L N -1.682 119.635 121.223 0.155 0.000 2.127 35 L HA -0.099 4.232 4.340 -0.015 0.000 0.203 35 L C 2.400 179.231 176.870 -0.064 0.000 1.080 35 L CA 0.907 55.776 54.840 0.049 0.000 0.768 35 L CB -0.653 41.414 42.059 0.013 0.000 0.924 35 L HN -0.003 nan 8.230 nan 0.000 0.444 36 S N -0.629 114.957 115.700 -0.191 0.000 2.395 36 S HA 0.032 4.493 4.470 -0.015 0.000 0.225 36 S C 0.291 174.455 174.600 -0.726 0.000 1.027 36 S CA 0.859 58.723 58.200 -0.560 0.000 0.965 36 S CB 0.059 62.710 63.200 -0.915 0.000 0.812 36 S HN 0.181 nan 8.310 nan 0.000 0.482 37 F N 1.051 121.056 119.950 0.091 0.000 2.550 37 F HA 0.391 4.926 4.527 0.014 0.000 0.348 37 F C -2.152 173.732 175.800 0.141 0.000 1.219 37 F CA -2.567 55.493 58.000 0.100 0.000 1.203 37 F CB 1.062 40.118 39.000 0.092 0.000 1.436 37 F HN -0.039 nan 8.300 nan 0.000 0.541 38 P HA -0.169 nan 4.420 nan 0.000 0.221 38 P C 1.694 179.115 177.300 0.203 0.000 1.145 38 P CA 1.585 64.799 63.100 0.192 0.000 0.795 38 P CB -0.227 31.539 31.700 0.110 0.000 0.775 39 T N -3.055 111.625 114.554 0.210 0.000 2.977 39 T HA -0.135 4.206 4.350 -0.015 0.000 0.271 39 T C 1.657 176.499 174.700 0.237 0.000 1.105 39 T CA 1.864 64.069 62.100 0.175 0.000 1.116 39 T CB -1.750 67.209 68.868 0.152 0.000 0.878 39 T HN 0.267 nan 8.240 nan 0.000 0.509 40 T N -0.241 114.521 114.554 0.347 0.000 3.007 40 T HA 0.070 4.411 4.350 -0.015 0.000 0.270 40 T C 1.783 176.831 174.700 0.581 0.000 1.107 40 T CA 0.566 62.963 62.100 0.495 0.000 1.118 40 T CB -0.443 68.692 68.868 0.445 0.000 0.889 40 T HN 0.438 nan 8.240 nan 0.000 0.506 41 K N 1.305 121.932 120.400 0.379 0.000 2.280 41 K HA -0.067 4.244 4.320 -0.015 0.000 0.202 41 K C 2.600 179.279 176.600 0.131 0.000 1.047 41 K CA 1.548 57.944 56.287 0.182 0.000 0.942 41 K CB -0.448 32.062 32.500 0.017 0.000 0.739 41 K HN 0.695 nan 8.250 nan 0.000 0.457 42 T N -1.764 112.820 114.554 0.049 0.000 2.977 42 T HA -0.166 4.175 4.350 -0.015 0.000 0.271 42 T C 1.481 175.995 174.700 -0.309 0.000 1.105 42 T CA 0.968 62.964 62.100 -0.173 0.000 1.116 42 T CB -0.306 68.381 68.868 -0.301 0.000 0.878 42 T HN 0.194 nan 8.240 nan 0.000 0.509 43 Y N -0.095 120.211 120.300 0.009 0.000 2.511 43 Y HA 0.418 4.955 4.550 -0.021 0.000 0.279 43 Y C 0.543 176.118 175.900 -0.542 0.000 1.157 43 Y CA -0.759 57.185 58.100 -0.260 0.000 1.300 43 Y CB 0.101 38.344 38.460 -0.362 0.000 1.052 43 Y HN 0.253 nan 8.280 nan 0.000 0.529 44 F N 0.305 120.244 119.950 -0.020 0.000 2.818 44 F HA 0.335 4.850 4.527 -0.020 0.000 0.369 44 F C -1.718 174.014 175.800 -0.113 0.000 1.327 44 F CA -2.038 55.817 58.000 -0.242 0.000 1.211 44 F CB 0.479 39.143 39.000 -0.560 0.000 1.036 44 F HN -0.105 nan 8.300 nan 0.000 0.510 45 P HA -0.171 nan 4.420 nan 0.000 0.226 45 P C 1.072 178.486 177.300 0.190 0.000 1.153 45 P CA 1.474 64.646 63.100 0.119 0.000 0.777 45 P CB -0.134 31.602 31.700 0.060 0.000 0.794 46 H N -2.880 116.249 119.070 0.098 0.000 2.539 46 H HA 0.228 4.774 4.556 -0.017 0.000 0.267 46 H C -0.100 175.432 175.328 0.341 0.000 0.982 46 H CA -0.590 55.561 56.048 0.172 0.000 1.146 46 H CB -0.766 29.091 29.762 0.158 0.000 1.382 46 H HN 0.012 nan 8.280 nan 0.000 0.577 47 F N 1.745 121.541 119.950 -0.257 0.000 2.507 47 F HA 0.255 4.776 4.527 -0.011 0.000 0.327 47 F C 0.150 175.879 175.800 -0.119 0.000 1.068 47 F CA -1.940 55.929 58.000 -0.217 0.000 0.965 47 F CB 1.633 40.495 39.000 -0.230 0.000 1.192 47 F HN -0.031 nan 8.300 nan 0.000 0.476 48 D N 2.568 122.974 120.400 0.010 0.000 2.339 48 D HA 0.202 4.833 4.640 -0.015 0.000 0.241 48 D C 0.161 176.462 176.300 0.001 0.000 1.183 48 D CA 0.189 54.182 54.000 -0.011 0.000 0.859 48 D CB 0.441 41.214 40.800 -0.045 0.000 1.067 48 D HN 0.482 nan 8.370 nan 0.000 0.484 49 L N 2.802 124.014 121.223 -0.018 0.000 2.685 49 L HA 0.123 4.454 4.340 -0.015 0.000 0.233 49 L C 0.837 177.713 176.870 0.011 0.000 1.173 49 L CA -0.353 54.455 54.840 -0.054 0.000 0.961 49 L CB -0.486 41.410 42.059 -0.271 0.000 1.217 49 L HN 0.320 nan 8.230 nan 0.000 0.478 50 S N -1.917 113.794 115.700 0.018 0.000 2.579 50 S HA 0.035 4.496 4.470 -0.015 0.000 0.275 50 S C 0.041 174.686 174.600 0.076 0.000 1.345 50 S CA -0.574 57.656 58.200 0.051 0.000 1.031 50 S CB 0.536 63.755 63.200 0.032 0.000 0.892 50 S HN 0.348 nan 8.310 nan 0.000 0.529 51 H N 0.947 120.038 119.070 0.035 0.000 3.004 51 H HA 0.383 4.929 4.556 -0.016 0.000 0.316 51 H C 1.507 176.855 175.328 0.034 0.000 1.014 51 H CA 1.323 57.397 56.048 0.044 0.000 1.454 51 H CB -0.424 29.359 29.762 0.035 0.000 1.472 51 H HN 1.200 nan 8.280 nan 0.000 0.571 52 G N 3.439 111.930 108.800 -0.516 0.000 2.143 52 G HA2 -0.323 3.628 3.960 -0.015 0.000 0.249 52 G HA3 -0.323 3.628 3.960 -0.015 0.000 0.249 52 G C 0.413 175.213 174.900 -0.167 0.000 0.981 52 G CA 0.454 45.311 45.100 -0.405 0.000 0.665 52 G HN 1.142 nan 8.290 nan 0.000 0.528 53 S N -0.201 115.438 115.700 -0.103 0.000 2.563 53 S HA 0.566 5.027 4.470 -0.015 0.000 0.284 53 S C 1.842 176.397 174.600 -0.076 0.000 1.331 53 S CA 0.619 58.775 58.200 -0.073 0.000 1.047 53 S CB 1.562 64.728 63.200 -0.056 0.000 0.859 53 S HN 1.791 nan 8.310 nan 0.000 0.514 54 A N 2.698 125.468 122.820 -0.084 0.000 1.972 54 A HA -0.095 4.216 4.320 -0.015 0.000 0.219 54 A C 2.318 179.836 177.584 -0.109 0.000 1.169 54 A CA 1.635 53.625 52.037 -0.079 0.000 0.635 54 A CB -0.883 18.072 19.000 -0.074 0.000 0.810 54 A HN 0.952 nan 8.150 nan 0.000 0.446 55 Q N -0.669 119.007 119.800 -0.206 0.000 2.050 55 Q HA -0.110 4.221 4.340 -0.015 0.000 0.202 55 Q C 2.143 178.022 176.000 -0.201 0.000 0.980 55 Q CA 1.745 57.292 55.803 -0.428 0.000 0.840 55 Q CB -0.269 27.933 28.738 -0.892 0.000 0.898 55 Q HN 0.496 nan 8.270 nan 0.000 0.424 56 V N 1.005 120.904 119.914 -0.025 0.000 2.307 56 V HA -0.274 3.837 4.120 -0.015 0.000 0.245 56 V C 1.952 178.132 176.094 0.144 0.000 1.045 56 V CA 1.865 64.281 62.300 0.192 0.000 1.024 56 V CB -0.406 31.538 31.823 0.201 0.000 0.651 56 V HN 0.291 nan 8.190 nan 0.000 0.449 57 K N 0.414 120.846 120.400 0.053 0.000 2.063 57 K HA -0.122 4.189 4.320 -0.015 0.000 0.208 57 K C 2.246 178.880 176.600 0.056 0.000 1.048 57 K CA 1.590 57.900 56.287 0.038 0.000 0.928 57 K CB -0.732 31.766 32.500 -0.002 0.000 0.713 57 K HN 0.544 nan 8.250 nan 0.000 0.442 58 G N 0.232 109.065 108.800 0.055 0.000 2.402 58 G HA2 -0.298 3.653 3.960 -0.015 0.000 0.216 58 G HA3 -0.298 3.653 3.960 -0.015 0.000 0.216 58 G C 1.326 176.319 174.900 0.154 0.000 1.162 58 G CA 1.128 46.274 45.100 0.078 0.000 0.777 58 G HN 0.324 nan 8.290 nan 0.000 0.539 59 H N 0.844 120.007 119.070 0.155 0.000 2.353 59 H HA 0.011 4.556 4.556 -0.017 0.000 0.300 59 H C 2.712 178.154 175.328 0.190 0.000 1.090 59 H CA 1.802 58.005 56.048 0.260 0.000 1.327 59 H CB -0.624 29.431 29.762 0.489 0.000 1.383 59 H HN 0.221 nan 8.280 nan 0.000 0.508 60 G N 0.471 109.315 108.800 0.074 0.000 2.469 60 G HA2 -0.337 3.614 3.960 -0.015 0.000 0.219 60 G HA3 -0.337 3.614 3.960 -0.015 0.000 0.219 60 G C 1.740 176.643 174.900 0.004 0.000 1.150 60 G CA 0.912 46.018 45.100 0.011 0.000 0.763 60 G HN 0.432 nan 8.290 nan 0.000 0.561 61 K N 0.454 120.869 120.400 0.025 0.000 2.097 61 K HA -0.042 4.269 4.320 -0.015 0.000 0.205 61 K C 2.493 179.116 176.600 0.038 0.000 1.050 61 K CA 1.154 57.459 56.287 0.031 0.000 0.938 61 K CB -0.143 32.374 32.500 0.029 0.000 0.718 61 K HN 0.229 nan 8.250 nan 0.000 0.442 62 K N 0.169 120.583 120.400 0.024 0.000 2.057 62 K HA -0.083 4.228 4.320 -0.015 0.000 0.206 62 K C 2.022 178.632 176.600 0.017 0.000 1.050 62 K CA 1.165 57.477 56.287 0.040 0.000 0.935 62 K CB -0.006 32.544 32.500 0.083 0.000 0.715 62 K HN -0.037 nan 8.250 nan 0.000 0.439 63 V N 1.537 121.407 119.914 -0.074 0.000 2.295 63 V HA -0.283 3.828 4.120 -0.015 0.000 0.246 63 V C 2.378 178.523 176.094 0.085 0.000 1.049 63 V CA 2.146 64.432 62.300 -0.023 0.000 1.024 63 V CB -0.712 31.056 31.823 -0.091 0.000 0.648 63 V HN 0.372 nan 8.190 nan 0.000 0.447 64 A N -0.136 122.760 122.820 0.126 0.000 1.902 64 A HA -0.263 4.048 4.320 -0.015 0.000 0.217 64 A C 1.960 179.706 177.584 0.268 0.000 1.181 64 A CA 2.124 54.321 52.037 0.267 0.000 0.623 64 A CB -0.675 18.446 19.000 0.202 0.000 0.818 64 A HN 0.551 nan 8.150 nan 0.000 0.443 65 D N 0.059 120.557 120.400 0.164 0.000 2.117 65 D HA -0.042 4.589 4.640 -0.015 0.000 0.197 65 D C 2.216 178.597 176.300 0.134 0.000 0.987 65 D CA 1.535 55.624 54.000 0.148 0.000 0.829 65 D CB -0.438 40.423 40.800 0.102 0.000 0.961 65 D HN 0.426 nan 8.370 nan 0.000 0.460 66 A N 0.460 123.344 122.820 0.107 0.000 1.933 66 A HA -0.138 4.173 4.320 -0.015 0.000 0.218 66 A C 2.031 179.646 177.584 0.052 0.000 1.175 66 A CA 0.880 52.965 52.037 0.080 0.000 0.628 66 A CB -0.537 18.508 19.000 0.074 0.000 0.814 66 A HN 0.135 nan 8.150 nan 0.000 0.444 67 L N -0.111 121.136 121.223 0.041 0.000 2.046 67 L HA -0.114 4.217 4.340 -0.015 0.000 0.208 67 L C 2.691 179.443 176.870 -0.197 0.000 1.077 67 L CA 2.399 57.178 54.840 -0.101 0.000 0.747 67 L CB -1.620 40.349 42.059 -0.150 0.000 0.896 67 L HN 0.385 nan 8.230 nan 0.000 0.432 68 T N -0.640 113.948 114.554 0.056 0.000 2.746 68 T HA -0.202 4.139 4.350 -0.015 0.000 0.267 68 T C 1.738 176.479 174.700 0.069 0.000 1.039 68 T CA 1.517 63.706 62.100 0.149 0.000 1.142 68 T CB -0.296 68.801 68.868 0.382 0.000 0.866 68 T HN 0.296 nan 8.240 nan 0.000 0.444 69 N N 1.658 120.423 118.700 0.109 0.000 2.069 69 N HA -0.084 4.647 4.740 -0.015 0.000 0.191 69 N C 1.914 177.545 175.510 0.202 0.000 1.031 69 N CA 1.781 54.938 53.050 0.178 0.000 0.852 69 N CB -0.559 38.015 38.487 0.145 0.000 1.018 69 N HN 0.369 nan 8.380 nan 0.000 0.423 70 A N -0.078 122.809 122.820 0.111 0.000 1.933 70 A HA -0.042 4.269 4.320 -0.015 0.000 0.218 70 A C 2.477 180.140 177.584 0.131 0.000 1.175 70 A CA 1.587 53.711 52.037 0.146 0.000 0.628 70 A CB -0.814 18.257 19.000 0.119 0.000 0.814 70 A HN 0.188 nan 8.150 nan 0.000 0.444 71 V N -0.139 119.753 119.914 -0.036 0.000 2.343 71 V HA -0.234 3.876 4.120 -0.015 0.000 0.247 71 V C 3.037 179.041 176.094 -0.150 0.000 1.051 71 V CA 1.850 64.010 62.300 -0.232 0.000 1.036 71 V CB -1.208 30.345 31.823 -0.449 0.000 0.654 71 V HN 0.602 nan 8.190 nan 0.000 0.451 72 A N -1.157 121.577 122.820 -0.144 0.000 1.972 72 A HA -0.191 4.120 4.320 -0.015 0.000 0.219 72 A C 1.596 178.836 177.584 -0.573 0.000 1.169 72 A CA 1.489 53.336 52.037 -0.316 0.000 0.635 72 A CB -0.460 18.337 19.000 -0.338 0.000 0.810 72 A HN 0.729 nan 8.150 nan 0.000 0.446 73 H N -1.516 117.559 119.070 0.008 0.000 2.528 73 H HA 0.235 4.781 4.556 -0.016 0.000 0.256 73 H C 1.144 176.485 175.328 0.023 0.000 1.204 73 H CA 0.023 56.079 56.048 0.014 0.000 0.955 73 H CB 0.211 29.983 29.762 0.016 0.000 1.817 73 H HN 0.206 nan 8.280 nan 0.000 0.579 74 V N 0.641 120.584 119.914 0.050 0.000 2.469 74 V HA -0.217 3.894 4.120 -0.015 0.000 0.251 74 V C 1.548 177.682 176.094 0.067 0.000 1.064 74 V CA 1.963 64.306 62.300 0.073 0.000 1.066 74 V CB 0.062 31.887 31.823 0.004 0.000 0.667 74 V HN 0.411 nan 8.190 nan 0.000 0.461 75 D N -0.398 120.032 120.400 0.049 0.000 2.312 75 D HA -0.047 4.584 4.640 -0.015 0.000 0.211 75 D C 0.702 177.032 176.300 0.050 0.000 0.964 75 D CA 1.205 55.230 54.000 0.042 0.000 0.877 75 D CB 0.083 40.900 40.800 0.029 0.000 0.924 75 D HN 0.600 nan 8.370 nan 0.000 0.515 76 D N -0.487 119.958 120.400 0.074 0.000 2.849 76 D HA 0.129 4.760 4.640 -0.015 0.000 0.314 76 D C 1.216 177.549 176.300 0.056 0.000 1.210 76 D CA -0.122 53.913 54.000 0.057 0.000 0.756 76 D CB 0.117 40.950 40.800 0.055 0.000 1.222 76 D HN -0.217 nan 8.370 nan 0.000 0.521 77 M N 0.225 119.853 119.600 0.046 0.000 2.117 77 M HA 0.014 4.485 4.480 -0.015 0.000 0.262 77 M C -0.833 175.462 176.300 -0.008 0.000 1.065 77 M CA 1.443 56.760 55.300 0.028 0.000 1.114 77 M CB -1.155 31.451 32.600 0.010 0.000 1.361 77 M HN 0.194 nan 8.290 nan 0.000 0.408 78 P HA -0.143 nan 4.420 nan 0.000 0.215 78 P C 0.616 177.902 177.300 -0.023 0.000 1.157 78 P CA 1.530 64.614 63.100 -0.026 0.000 0.874 78 P CB -0.157 31.530 31.700 -0.022 0.000 0.790 79 N N -1.014 117.674 118.700 -0.020 0.000 2.171 79 N HA -0.056 4.675 4.740 -0.015 0.000 0.184 79 N C 1.771 177.248 175.510 -0.054 0.000 1.021 79 N CA 1.134 54.165 53.050 -0.031 0.000 0.854 79 N CB -0.707 37.762 38.487 -0.031 0.000 0.994 79 N HN -0.000 nan 8.380 nan 0.000 0.426 80 A N 0.505 123.286 122.820 -0.065 0.000 1.933 80 A HA -0.038 4.273 4.320 -0.015 0.000 0.218 80 A C 1.671 179.225 177.584 -0.050 0.000 1.175 80 A CA 1.087 53.059 52.037 -0.108 0.000 0.628 80 A CB -0.448 18.502 19.000 -0.084 0.000 0.814 80 A HN 0.242 nan 8.150 nan 0.000 0.444 81 L N -0.665 120.542 121.223 -0.026 0.000 2.700 81 L HA 0.101 4.432 4.340 -0.015 0.000 0.234 81 L C 2.184 179.052 176.870 -0.003 0.000 1.156 81 L CA 0.250 55.083 54.840 -0.012 0.000 0.946 81 L CB -0.013 42.028 42.059 -0.031 0.000 1.216 81 L HN 0.407 nan 8.230 nan 0.000 0.493 82 S N 1.056 116.751 115.700 -0.008 0.000 2.368 82 S HA -0.293 4.168 4.470 -0.015 0.000 0.226 82 S C 2.208 176.822 174.600 0.023 0.000 1.044 82 S CA 1.957 60.159 58.200 0.003 0.000 1.062 82 S CB 0.092 63.292 63.200 -0.001 0.000 0.931 82 S HN 0.567 nan 8.310 nan 0.000 0.440 83 A N 0.652 123.489 122.820 0.029 0.000 1.933 83 A HA -0.007 4.304 4.320 -0.015 0.000 0.218 83 A C 2.081 179.708 177.584 0.072 0.000 1.175 83 A CA 1.435 53.500 52.037 0.046 0.000 0.628 83 A CB -0.690 18.335 19.000 0.042 0.000 0.814 83 A HN 0.506 nan 8.150 nan 0.000 0.444 84 L N 0.654 121.933 121.223 0.092 0.000 2.109 84 L HA -0.094 4.237 4.340 -0.015 0.000 0.207 84 L C 2.884 179.891 176.870 0.228 0.000 1.086 84 L CA 2.331 57.282 54.840 0.185 0.000 0.760 84 L CB -0.662 41.497 42.059 0.166 0.000 0.910 84 L HN 0.557 nan 8.230 nan 0.000 0.437 85 S N -1.977 113.779 115.700 0.093 0.000 2.402 85 S HA -0.147 4.314 4.470 -0.015 0.000 0.229 85 S C 1.701 176.308 174.600 0.012 0.000 1.021 85 S CA 1.005 59.236 58.200 0.052 0.000 0.974 85 S CB -0.448 62.744 63.200 -0.014 0.000 0.800 85 S HN 0.403 nan 8.310 nan 0.000 0.484 86 D N 1.514 121.916 120.400 0.003 0.000 2.117 86 D HA -0.003 4.628 4.640 -0.015 0.000 0.198 86 D C 1.930 178.175 176.300 -0.093 0.000 0.982 86 D CA 0.858 54.820 54.000 -0.063 0.000 0.828 86 D CB -0.414 40.429 40.800 0.072 0.000 0.967 86 D HN 0.336 nan 8.370 nan 0.000 0.464 87 L N 0.708 121.934 121.223 0.005 0.000 2.042 87 L HA -0.197 4.134 4.340 -0.015 0.000 0.210 87 L C 1.990 178.787 176.870 -0.122 0.000 1.076 87 L CA 1.981 56.796 54.840 -0.042 0.000 0.749 87 L CB -0.605 41.434 42.059 -0.033 0.000 0.893 87 L HN 0.036 nan 8.230 nan 0.000 0.432 88 H N -0.915 118.145 119.070 -0.017 0.000 2.395 88 H HA 0.129 4.676 4.556 -0.015 0.000 0.299 88 H C 2.158 177.351 175.328 -0.225 0.000 1.070 88 H CA 1.327 57.395 56.048 0.034 0.000 1.356 88 H CB -0.302 29.622 29.762 0.271 0.000 1.401 88 H HN 0.488 nan 8.280 nan 0.000 0.524 89 A N 0.340 122.995 122.820 -0.276 0.000 1.898 89 A HA -0.161 4.150 4.320 -0.015 0.000 0.216 89 A C 1.448 178.667 177.584 -0.609 0.000 1.181 89 A CA 1.647 53.213 52.037 -0.784 0.000 0.620 89 A CB -0.215 18.364 19.000 -0.702 0.000 0.819 89 A HN 0.439 nan 8.150 nan 0.000 0.442 90 H N -1.883 117.087 119.070 -0.167 0.000 2.582 90 H HA 0.191 4.739 4.556 -0.014 0.000 0.269 90 H C 1.778 177.037 175.328 -0.115 0.000 0.962 90 H CA 1.184 57.156 56.048 -0.128 0.000 1.230 90 H CB 0.346 30.065 29.762 -0.072 0.000 1.445 90 H HN 0.422 nan 8.280 nan 0.000 0.528 91 K N 0.757 121.138 120.400 -0.032 0.000 2.363 91 K HA 0.136 4.447 4.320 -0.015 0.000 0.215 91 K C 2.009 178.553 176.600 -0.093 0.000 1.179 91 K CA 0.069 56.324 56.287 -0.053 0.000 0.856 91 K CB 0.163 32.631 32.500 -0.052 0.000 1.371 91 K HN 0.092 nan 8.250 nan 0.000 0.455 92 L N 0.852 121.992 121.223 -0.138 0.000 2.027 92 L HA 0.008 4.339 4.340 -0.015 0.000 0.206 92 L C 0.531 177.368 176.870 -0.056 0.000 1.074 92 L CA 0.870 55.630 54.840 -0.133 0.000 0.745 92 L CB -0.364 41.551 42.059 -0.240 0.000 0.898 92 L HN 0.254 nan 8.230 nan 0.000 0.433 93 R N -0.684 119.760 120.500 -0.093 0.000 3.336 93 R HA -0.127 4.204 4.340 -0.015 0.000 0.260 93 R C -0.749 175.625 176.300 0.124 0.000 1.032 93 R CA -0.051 55.995 56.100 -0.090 0.000 0.693 93 R CB -2.181 28.079 30.300 -0.067 0.000 1.134 93 R HN 0.060 nan 8.270 nan 0.000 0.433 94 V N 1.155 121.165 119.914 0.159 0.000 2.521 94 V HA -0.002 4.109 4.120 -0.015 0.000 0.286 94 V C 1.226 177.468 176.094 0.247 0.000 1.034 94 V CA -0.160 62.087 62.300 -0.089 0.000 1.045 94 V CB 1.104 32.727 31.823 -0.334 0.000 0.974 94 V HN 0.268 nan 8.190 nan 0.000 0.480 95 D N 6.520 127.046 120.400 0.210 0.000 2.488 95 D HA 0.017 4.648 4.640 -0.015 0.000 0.238 95 D C -1.610 174.816 176.300 0.210 0.000 1.138 95 D CA -1.079 53.078 54.000 0.261 0.000 0.873 95 D CB 1.835 42.780 40.800 0.241 0.000 1.183 95 D HN 0.268 nan 8.370 nan 0.000 0.458 96 P HA -0.128 nan 4.420 nan 0.000 0.221 96 P C 1.521 178.920 177.300 0.165 0.000 1.145 96 P CA 0.392 63.566 63.100 0.123 0.000 0.795 96 P CB 0.308 31.928 31.700 -0.133 0.000 0.775 97 V N -0.207 119.759 119.914 0.086 0.000 2.469 97 V HA -0.283 3.828 4.120 -0.015 0.000 0.251 97 V C 1.721 177.815 176.094 0.000 0.000 1.064 97 V CA 2.116 64.437 62.300 0.036 0.000 1.066 97 V CB -1.448 30.393 31.823 0.030 0.000 0.667 97 V HN 0.197 nan 8.190 nan 0.000 0.461 98 N N -0.317 118.366 118.700 -0.028 0.000 2.381 98 N HA -0.106 4.625 4.740 -0.015 0.000 0.182 98 N C 1.544 176.905 175.510 -0.247 0.000 1.025 98 N CA 1.090 54.045 53.050 -0.157 0.000 0.888 98 N CB -0.293 38.049 38.487 -0.241 0.000 0.965 98 N HN 0.457 nan 8.380 nan 0.000 0.438 99 F N 1.351 121.233 119.950 -0.114 0.000 2.171 99 F HA -0.063 4.444 4.527 -0.033 0.000 0.300 99 F C 2.026 177.763 175.800 -0.106 0.000 1.090 99 F CA 1.002 58.930 58.000 -0.120 0.000 1.293 99 F CB -0.125 38.777 39.000 -0.162 0.000 1.013 99 F HN -0.043 nan 8.300 nan 0.000 0.486 100 K N 0.223 120.646 120.400 0.040 0.000 2.148 100 K HA -0.110 4.201 4.320 -0.015 0.000 0.204 100 K C 1.964 178.518 176.600 -0.076 0.000 1.050 100 K CA 1.161 57.437 56.287 -0.018 0.000 0.942 100 K CB -0.341 32.128 32.500 -0.051 0.000 0.724 100 K HN 0.307 nan 8.250 nan 0.000 0.446 101 L N 0.806 121.915 121.223 -0.189 0.000 2.044 101 L HA -0.119 4.212 4.340 -0.015 0.000 0.205 101 L C 2.449 179.267 176.870 -0.086 0.000 1.075 101 L CA 0.807 55.437 54.840 -0.350 0.000 0.747 101 L CB -0.453 41.268 42.059 -0.563 0.000 0.903 101 L HN 0.201 nan 8.230 nan 0.000 0.435 102 L N -0.489 120.691 121.223 -0.073 0.000 2.046 102 L HA -0.207 4.124 4.340 -0.015 0.000 0.208 102 L C 2.707 179.590 176.870 0.022 0.000 1.077 102 L CA 1.362 56.184 54.840 -0.030 0.000 0.747 102 L CB -0.102 41.909 42.059 -0.081 0.000 0.896 102 L HN 0.277 nan 8.230 nan 0.000 0.432 103 S N -1.252 114.470 115.700 0.037 0.000 2.370 103 S HA -0.278 4.183 4.470 -0.015 0.000 0.226 103 S C 1.832 176.498 174.600 0.109 0.000 1.033 103 S CA 1.378 59.619 58.200 0.069 0.000 1.011 103 S CB -0.567 62.672 63.200 0.065 0.000 0.852 103 S HN 0.604 nan 8.310 nan 0.000 0.457 104 H N 0.217 119.312 119.070 0.042 0.000 2.321 104 H HA -0.119 4.434 4.556 -0.005 0.000 0.300 104 H C 2.065 177.451 175.328 0.096 0.000 1.087 104 H CA 1.857 57.955 56.048 0.083 0.000 1.319 104 H CB -0.370 29.444 29.762 0.086 0.000 1.379 104 H HN 0.414 nan 8.280 nan 0.000 0.501 105 C N 0.784 120.082 119.300 -0.004 0.000 2.435 105 C HA -0.086 4.365 4.460 -0.015 0.000 0.279 105 C C 2.921 177.862 174.990 -0.082 0.000 1.321 105 C CA 0.063 59.037 59.018 -0.073 0.000 1.752 105 C CB -1.031 26.732 27.740 0.038 0.000 1.959 105 C HN 0.485 nan 8.230 nan 0.000 0.500 106 L N 0.144 121.360 121.223 -0.012 0.000 2.056 106 L HA -0.045 4.286 4.340 -0.015 0.000 0.207 106 L C 2.325 179.203 176.870 0.013 0.000 1.078 106 L CA 1.542 56.407 54.840 0.041 0.000 0.749 106 L CB -1.400 40.726 42.059 0.111 0.000 0.901 106 L HN 0.201 nan 8.230 nan 0.000 0.433 107 L N -1.220 120.004 121.223 0.001 0.000 2.042 107 L HA -0.192 4.139 4.340 -0.015 0.000 0.210 107 L C 2.503 179.233 176.870 -0.233 0.000 1.076 107 L CA 1.395 56.228 54.840 -0.012 0.000 0.749 107 L CB -0.607 41.505 42.059 0.087 0.000 0.893 107 L HN 0.030 nan 8.230 nan 0.000 0.432 108 V N -1.243 118.492 119.914 -0.298 0.000 2.343 108 V HA -0.309 3.802 4.120 -0.015 0.000 0.247 108 V C 2.413 178.313 176.094 -0.324 0.000 1.051 108 V CA 2.158 64.250 62.300 -0.346 0.000 1.036 108 V CB -0.923 30.695 31.823 -0.342 0.000 0.654 108 V HN 0.508 nan 8.190 nan 0.000 0.451 109 T N 0.327 114.742 114.554 -0.232 0.000 2.708 109 T HA -0.135 4.206 4.350 -0.015 0.000 0.266 109 T C 1.882 176.428 174.700 -0.257 0.000 1.037 109 T CA 1.352 63.337 62.100 -0.192 0.000 1.146 109 T CB -0.302 68.498 68.868 -0.113 0.000 0.865 109 T HN 0.147 nan 8.240 nan 0.000 0.435 110 L N 1.370 122.448 121.223 -0.241 0.000 2.012 110 L HA 0.007 4.338 4.340 -0.015 0.000 0.210 110 L C 2.865 179.455 176.870 -0.467 0.000 1.073 110 L CA 1.692 56.394 54.840 -0.231 0.000 0.748 110 L CB -1.570 40.487 42.059 -0.005 0.000 0.891 110 L HN 0.250 nan 8.230 nan 0.000 0.431 111 A N -0.582 121.702 122.820 -0.893 0.000 1.892 111 A HA -0.238 4.073 4.320 -0.015 0.000 0.218 111 A C 2.421 179.657 177.584 -0.579 0.000 1.188 111 A CA 2.180 53.501 52.037 -1.194 0.000 0.631 111 A CB -0.969 17.303 19.000 -1.213 0.000 0.822 111 A HN 0.419 nan 8.150 nan 0.000 0.447 112 A N -2.342 120.190 122.820 -0.481 0.000 2.121 112 A HA -0.097 4.214 4.320 -0.015 0.000 0.218 112 A C 1.882 179.126 177.584 -0.567 0.000 1.154 112 A CA 1.411 53.170 52.037 -0.462 0.000 0.679 112 A CB -0.587 18.130 19.000 -0.472 0.000 0.795 112 A HN 0.702 nan 8.150 nan 0.000 0.458 113 H N -1.741 117.105 119.070 -0.374 0.000 2.750 113 H HA 0.321 4.867 4.556 -0.016 0.000 0.263 113 H C -0.143 175.073 175.328 -0.186 0.000 0.964 113 H CA 0.221 56.067 56.048 -0.337 0.000 1.205 113 H CB 0.477 29.838 29.762 -0.669 0.000 1.454 113 H HN 0.301 nan 8.280 nan 0.000 0.503 114 L N 3.261 124.443 121.223 -0.068 0.000 2.709 114 L HA 0.198 4.529 4.340 -0.015 0.000 0.236 114 L C -1.582 175.308 176.870 0.033 0.000 1.266 114 L CA -1.386 53.467 54.840 0.023 0.000 0.987 114 L CB 1.260 43.374 42.059 0.092 0.000 1.306 114 L HN -0.058 nan 8.230 nan 0.000 0.467 115 P HA -0.246 nan 4.420 nan 0.000 0.215 115 P C 1.442 178.778 177.300 0.059 0.000 1.157 115 P CA 1.697 64.805 63.100 0.013 0.000 0.874 115 P CB 0.474 32.165 31.700 -0.016 0.000 0.790 116 A N -0.113 122.738 122.820 0.052 0.000 1.929 116 A HA -0.140 4.171 4.320 -0.015 0.000 0.216 116 A C 1.948 179.577 177.584 0.075 0.000 1.176 116 A CA 1.543 53.612 52.037 0.054 0.000 0.628 116 A CB -0.917 18.106 19.000 0.038 0.000 0.816 116 A HN 0.144 nan 8.150 nan 0.000 0.444 117 E N -1.455 118.804 120.200 0.099 0.000 2.447 117 E HA 0.143 4.484 4.350 -0.015 0.000 0.195 117 E C 0.139 176.829 176.600 0.150 0.000 1.028 117 E CA -0.111 56.354 56.400 0.109 0.000 0.876 117 E CB -0.169 29.597 29.700 0.111 0.000 0.885 117 E HN 0.517 nan 8.360 nan 0.000 0.500 118 F N 2.773 122.734 119.950 0.018 0.000 2.669 118 F HA 0.110 4.626 4.527 -0.019 0.000 0.353 118 F C 0.449 176.276 175.800 0.045 0.000 1.192 118 F CA -0.446 57.566 58.000 0.020 0.000 1.317 118 F CB -0.564 38.422 39.000 -0.023 0.000 1.652 118 F HN -0.175 nan 8.300 nan 0.000 0.608 119 T N 0.057 114.563 114.554 -0.079 0.000 2.788 119 T HA 0.272 4.613 4.350 -0.015 0.000 0.280 119 T C -1.558 173.051 174.700 -0.152 0.000 0.984 119 T CA -1.574 60.487 62.100 -0.065 0.000 0.972 119 T CB 1.130 69.980 68.868 -0.030 0.000 1.039 119 T HN 0.054 nan 8.240 nan 0.000 0.530 120 P HA -0.041 nan 4.420 nan 0.000 0.215 120 P C 1.675 178.909 177.300 -0.111 0.000 1.157 120 P CA 1.623 64.672 63.100 -0.086 0.000 0.868 120 P CB -0.340 31.328 31.700 -0.053 0.000 0.788 121 A N -0.855 121.916 122.820 -0.082 0.000 1.930 121 A HA -0.129 4.182 4.320 -0.015 0.000 0.217 121 A C 2.319 179.859 177.584 -0.073 0.000 1.175 121 A CA 1.601 53.598 52.037 -0.067 0.000 0.627 121 A CB -1.619 17.355 19.000 -0.043 0.000 0.815 121 A HN 0.022 nan 8.150 nan 0.000 0.443 122 V N -0.547 119.307 119.914 -0.100 0.000 2.307 122 V HA -0.286 3.825 4.120 -0.015 0.000 0.245 122 V C 2.394 178.400 176.094 -0.147 0.000 1.045 122 V CA 2.242 64.482 62.300 -0.100 0.000 1.024 122 V CB -1.056 30.719 31.823 -0.080 0.000 0.651 122 V HN 0.857 nan 8.190 nan 0.000 0.449 123 H N 0.271 119.031 119.070 -0.517 0.000 2.289 123 H HA -0.236 4.309 4.556 -0.018 0.000 0.296 123 H C 2.258 177.479 175.328 -0.179 0.000 1.091 123 H CA 1.663 57.353 56.048 -0.597 0.000 1.274 123 H CB 0.038 29.357 29.762 -0.738 0.000 1.364 123 H HN 0.416 nan 8.280 nan 0.000 0.490 124 A N 0.081 122.879 122.820 -0.036 0.000 1.883 124 A HA -0.197 4.114 4.320 -0.015 0.000 0.217 124 A C 2.611 180.215 177.584 0.034 0.000 1.186 124 A CA 1.958 53.974 52.037 -0.036 0.000 0.624 124 A CB -0.880 18.076 19.000 -0.073 0.000 0.822 124 A HN 0.515 nan 8.150 nan 0.000 0.444 125 S N -0.251 115.465 115.700 0.027 0.000 2.368 125 S HA -0.072 4.389 4.470 -0.015 0.000 0.225 125 S C 1.820 176.493 174.600 0.122 0.000 1.030 125 S CA 1.419 59.651 58.200 0.052 0.000 0.999 125 S CB -0.436 62.775 63.200 0.019 0.000 0.844 125 S HN 0.491 nan 8.310 nan 0.000 0.459 126 L N 1.050 122.359 121.223 0.144 0.000 2.093 126 L HA -0.137 4.194 4.340 -0.015 0.000 0.208 126 L C 2.364 179.394 176.870 0.266 0.000 1.085 126 L CA 1.308 56.295 54.840 0.246 0.000 0.755 126 L CB -0.531 41.694 42.059 0.276 0.000 0.904 126 L HN 0.243 nan 8.230 nan 0.000 0.435 127 D N 0.251 120.786 120.400 0.226 0.000 2.117 127 D HA -0.193 4.438 4.640 -0.015 0.000 0.197 127 D C 2.154 178.530 176.300 0.126 0.000 0.987 127 D CA 1.391 55.506 54.000 0.191 0.000 0.829 127 D CB 0.170 41.088 40.800 0.198 0.000 0.961 127 D HN 0.125 nan 8.370 nan 0.000 0.460 128 K N -0.801 119.668 120.400 0.115 0.000 2.057 128 K HA -0.122 4.189 4.320 -0.015 0.000 0.207 128 K C 2.085 178.743 176.600 0.097 0.000 1.049 128 K CA 0.938 57.273 56.287 0.080 0.000 0.931 128 K CB -0.365 32.176 32.500 0.068 0.000 0.714 128 K HN 0.189 nan 8.250 nan 0.000 0.440 129 F N 2.058 122.007 119.950 -0.001 0.000 2.095 129 F HA -0.175 4.346 4.527 -0.010 0.000 0.298 129 F C 1.702 177.481 175.800 -0.035 0.000 1.104 129 F CA 1.392 59.375 58.000 -0.028 0.000 1.232 129 F CB -0.291 38.688 39.000 -0.036 0.000 0.987 129 F HN -0.121 nan 8.300 nan 0.000 0.475 130 L N -0.035 121.101 121.223 -0.146 0.000 2.093 130 L HA -0.154 4.177 4.340 -0.015 0.000 0.208 130 L C 2.802 179.552 176.870 -0.199 0.000 1.085 130 L CA 1.055 55.746 54.840 -0.248 0.000 0.755 130 L CB -1.244 40.799 42.059 -0.027 0.000 0.904 130 L HN 0.262 nan 8.230 nan 0.000 0.435 131 A N -0.551 122.204 122.820 -0.108 0.000 1.933 131 A HA -0.178 4.133 4.320 -0.015 0.000 0.218 131 A C 2.517 180.007 177.584 -0.158 0.000 1.175 131 A CA 2.065 54.043 52.037 -0.099 0.000 0.628 131 A CB -0.520 18.453 19.000 -0.045 0.000 0.814 131 A HN 0.373 nan 8.150 nan 0.000 0.444 132 S N -0.483 115.110 115.700 -0.179 0.000 2.368 132 S HA -0.103 4.358 4.470 -0.015 0.000 0.224 132 S C 1.897 176.338 174.600 -0.266 0.000 1.029 132 S CA 1.265 59.356 58.200 -0.182 0.000 0.988 132 S CB -0.453 62.675 63.200 -0.120 0.000 0.838 132 S HN 0.330 nan 8.310 nan 0.000 0.462 133 V N 1.946 121.614 119.914 -0.409 0.000 2.287 133 V HA -0.198 3.913 4.120 -0.015 0.000 0.248 133 V C 2.463 178.362 176.094 -0.324 0.000 1.053 133 V CA 2.018 64.075 62.300 -0.405 0.000 1.027 133 V CB -0.964 30.526 31.823 -0.555 0.000 0.646 133 V HN 0.436 nan 8.190 nan 0.000 0.447 134 S N -0.440 115.080 115.700 -0.300 0.000 2.359 134 S HA -0.231 4.230 4.470 -0.015 0.000 0.224 134 S C 2.064 176.366 174.600 -0.497 0.000 1.035 134 S CA 2.038 60.006 58.200 -0.387 0.000 1.018 134 S CB -0.511 62.570 63.200 -0.199 0.000 0.876 134 S HN 0.696 nan 8.310 nan 0.000 0.448 135 T N 2.052 116.406 114.554 -0.332 0.000 2.720 135 T HA -0.069 4.272 4.350 -0.015 0.000 0.268 135 T C 1.929 176.459 174.700 -0.283 0.000 1.037 135 T CA 1.286 63.213 62.100 -0.289 0.000 1.144 135 T CB -0.430 68.324 68.868 -0.189 0.000 0.864 135 T HN 0.186 nan 8.240 nan 0.000 0.444 136 V N 1.408 121.172 119.914 -0.250 0.000 2.358 136 V HA -0.071 4.040 4.120 -0.015 0.000 0.246 136 V C 2.430 178.382 176.094 -0.236 0.000 1.047 136 V CA 1.360 63.541 62.300 -0.198 0.000 1.035 136 V CB -0.600 31.131 31.823 -0.155 0.000 0.658 136 V HN 0.453 nan 8.190 nan 0.000 0.452 137 L N 0.617 121.632 121.223 -0.347 0.000 2.275 137 L HA -0.103 4.228 4.340 -0.015 0.000 0.215 137 L C 2.268 178.892 176.870 -0.409 0.000 1.119 137 L CA 1.831 56.443 54.840 -0.380 0.000 0.790 137 L CB -0.661 41.090 42.059 -0.513 0.000 0.919 137 L HN 0.597 nan 8.230 nan 0.000 0.443 138 T N -5.508 108.697 114.554 -0.581 0.000 3.054 138 T HA 0.034 4.375 4.350 -0.015 0.000 0.255 138 T C 1.718 176.227 174.700 -0.319 0.000 1.035 138 T CA 0.374 62.041 62.100 -0.723 0.000 0.941 138 T CB 0.138 68.324 68.868 -1.136 0.000 1.026 138 T HN 0.287 nan 8.240 nan 0.000 0.533 139 S N 1.838 117.429 115.700 -0.182 0.000 2.447 139 S HA 0.037 4.498 4.470 -0.015 0.000 0.233 139 S C 1.542 176.142 174.600 0.001 0.000 1.006 139 S CA 0.266 58.409 58.200 -0.094 0.000 0.957 139 S CB -0.443 62.704 63.200 -0.089 0.000 0.773 139 S HN 0.575 nan 8.310 nan 0.000 0.507 140 K N -0.425 120.011 120.400 0.060 0.000 2.397 140 K HA 0.263 4.574 4.320 -0.015 0.000 0.202 140 K C 0.363 177.041 176.600 0.129 0.000 1.022 140 K CA -0.251 56.079 56.287 0.071 0.000 1.141 140 K CB -0.004 32.499 32.500 0.005 0.000 0.857 140 K HN 0.236 nan 8.250 nan 0.000 0.514 141 Y N 1.973 122.232 120.300 -0.068 0.000 2.274 141 Y HA -0.187 4.359 4.550 -0.006 0.000 0.290 141 Y C 1.048 176.962 175.900 0.024 0.000 1.145 141 Y CA 0.923 59.004 58.100 -0.031 0.000 1.203 141 Y CB 0.019 38.459 38.460 -0.033 0.000 0.984 141 Y HN 0.145 nan 8.280 nan 0.000 0.533 142 R N 0.000 120.602 120.500 0.169 0.000 2.786 142 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 142 R CA 0.000 56.165 56.100 0.109 0.000 0.921 142 R CB 0.000 30.358 30.300 0.097 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535