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 3iq6_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 D N 0.099 120.505 120.400 0.009 0.000 2.377 2 D HA 0.302 4.942 4.640 -0.000 0.000 0.245 2 D C 1.231 177.549 176.300 0.031 0.000 1.196 2 D CA -0.508 53.502 54.000 0.016 0.000 0.962 2 D CB 0.372 41.181 40.800 0.015 0.000 1.127 2 D HN 0.445 nan 8.370 nan 0.000 0.471 3 L N -0.435 120.817 121.223 0.048 0.000 2.043 3 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 3 L C 2.296 179.217 176.870 0.085 0.000 1.075 3 L CA 1.967 56.859 54.840 0.086 0.000 0.752 3 L CB -0.306 41.825 42.059 0.120 0.000 0.891 3 L HN 0.673 nan 8.230 nan 0.000 0.432 4 E N -0.351 119.885 120.200 0.060 0.000 2.077 4 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 4 E C 1.732 178.359 176.600 0.046 0.000 0.989 4 E CA 1.510 57.941 56.400 0.052 0.000 0.800 4 E CB 0.110 29.829 29.700 0.033 0.000 0.746 4 E HN 0.461 nan 8.360 nan 0.000 0.452 5 D N 0.191 120.612 120.400 0.035 0.000 2.117 5 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 5 D C 1.729 178.049 176.300 0.033 0.000 0.987 5 D CA 0.711 54.728 54.000 0.028 0.000 0.829 5 D CB -0.292 40.519 40.800 0.017 0.000 0.961 5 D HN 0.183 nan 8.370 nan 0.000 0.460 6 N N 0.407 119.129 118.700 0.036 0.000 2.120 6 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 6 N C 1.852 177.400 175.510 0.063 0.000 1.024 6 N CA 0.679 53.751 53.050 0.036 0.000 0.852 6 N CB -0.235 38.265 38.487 0.022 0.000 1.003 6 N HN 0.189 nan 8.380 nan 0.000 0.424 7 M N 1.150 120.804 119.600 0.091 0.000 2.159 7 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 7 M C 1.698 178.048 176.300 0.083 0.000 1.063 7 M CA 1.123 56.492 55.300 0.116 0.000 1.110 7 M CB -0.760 31.922 32.600 0.138 0.000 1.374 7 M HN 0.123 nan 8.290 nan 0.000 0.411 8 E N -0.370 119.865 120.200 0.059 0.000 2.072 8 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 8 E C 2.005 178.628 176.600 0.039 0.000 0.985 8 E CA 1.532 57.959 56.400 0.044 0.000 0.801 8 E CB -0.402 29.317 29.700 0.031 0.000 0.750 8 E HN 0.458 nan 8.360 nan 0.000 0.452 9 T N 2.014 116.589 114.554 0.035 0.000 2.720 9 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 9 T C 1.945 176.665 174.700 0.032 0.000 1.037 9 T CA 0.858 62.974 62.100 0.027 0.000 1.144 9 T CB -0.258 68.621 68.868 0.019 0.000 0.864 9 T HN -0.015 nan 8.240 nan 0.000 0.444 10 L N 1.635 122.885 121.223 0.045 0.000 2.017 10 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 10 L C 2.284 179.184 176.870 0.051 0.000 1.073 10 L CA 1.654 56.526 54.840 0.052 0.000 0.745 10 L CB -0.867 41.237 42.059 0.076 0.000 0.894 10 L HN 0.240 nan 8.230 nan 0.000 0.432 11 N N -0.816 117.919 118.700 0.058 0.000 2.084 11 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 11 N C 1.533 177.066 175.510 0.038 0.000 1.030 11 N CA 1.659 54.741 53.050 0.054 0.000 0.849 11 N CB -0.077 38.445 38.487 0.060 0.000 1.012 11 N HN 0.279 nan 8.380 nan 0.000 0.423 12 D N -0.140 120.280 120.400 0.032 0.000 2.117 12 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 12 D C 1.202 177.515 176.300 0.021 0.000 0.987 12 D CA 1.095 55.109 54.000 0.024 0.000 0.829 12 D CB -0.648 40.164 40.800 0.020 0.000 0.961 12 D HN 0.461 nan 8.370 nan 0.000 0.460 13 N N -0.070 118.642 118.700 0.021 0.000 2.512 13 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 13 N C 1.491 177.012 175.510 0.018 0.000 1.073 13 N CA -0.018 53.042 53.050 0.017 0.000 0.911 13 N CB 0.117 38.614 38.487 0.016 0.000 0.964 13 N HN 0.026 nan 8.380 nan 0.000 0.447 14 L N 1.092 122.329 121.223 0.022 0.000 2.068 14 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 14 L C 1.611 178.492 176.870 0.019 0.000 1.076 14 L CA 1.689 56.542 54.840 0.022 0.000 0.753 14 L CB -0.174 41.901 42.059 0.027 0.000 0.910 14 L HN -0.062 nan 8.230 nan 0.000 0.439 15 K N -1.273 119.138 120.400 0.020 0.000 2.057 15 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 15 K C 1.944 178.552 176.600 0.014 0.000 1.050 15 K CA 1.403 57.700 56.287 0.017 0.000 0.935 15 K CB -0.352 32.158 32.500 0.017 0.000 0.715 15 K HN 0.170 nan 8.250 nan 0.000 0.439 16 V N 1.829 121.751 119.914 0.014 0.000 2.392 16 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 16 V C 2.109 178.209 176.094 0.011 0.000 1.059 16 V CA 1.672 63.979 62.300 0.011 0.000 1.051 16 V CB -0.410 31.420 31.823 0.011 0.000 0.658 16 V HN 0.286 nan 8.190 nan 0.000 0.455 17 I N -0.369 120.208 120.570 0.012 0.000 2.252 17 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 17 I C 2.461 178.584 176.117 0.011 0.000 1.102 17 I CA 1.482 62.788 61.300 0.011 0.000 1.385 17 I CB -0.405 37.602 38.000 0.012 0.000 1.064 17 I HN 0.356 nan 8.210 nan 0.000 0.414 18 E N 0.823 121.030 120.200 0.011 0.000 2.204 18 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 18 E C 1.650 178.256 176.600 0.009 0.000 0.990 18 E CA 0.935 57.341 56.400 0.010 0.000 0.821 18 E CB 0.064 29.771 29.700 0.011 0.000 0.750 18 E HN 0.448 nan 8.360 nan 0.000 0.477 19 K N 0.023 120.429 120.400 0.009 0.000 2.358 19 K HA 0.226 4.546 4.320 -0.000 0.000 0.197 19 K C 0.402 177.006 176.600 0.008 0.000 1.025 19 K CA -0.244 56.048 56.287 0.008 0.000 1.104 19 K CB 0.943 33.448 32.500 0.008 0.000 0.855 19 K HN -0.028 nan 8.250 nan 0.000 0.531 20 A N 1.543 124.368 122.820 0.008 0.000 2.475 20 A HA -0.025 4.295 4.320 -0.000 0.000 0.239 20 A C 0.269 177.858 177.584 0.007 0.000 1.087 20 A CA 0.328 52.370 52.037 0.008 0.000 0.779 20 A CB 0.219 19.224 19.000 0.008 0.000 1.036 20 A HN 0.145 nan 8.150 nan 0.000 0.506 21 D N -1.195 119.209 120.400 0.007 0.000 2.504 21 D HA 0.068 4.708 4.640 -0.000 0.000 0.276 21 D C -0.047 176.257 176.300 0.007 0.000 1.073 21 D CA 0.744 54.748 54.000 0.006 0.000 0.905 21 D CB 0.018 40.822 40.800 0.006 0.000 1.350 21 D HN 0.764 nan 8.370 nan 0.000 0.496 22 N N -0.279 118.425 118.700 0.007 0.000 2.457 22 N HA 0.487 5.227 4.740 -0.000 0.000 0.290 22 N C 0.640 176.156 175.510 0.009 0.000 1.232 22 N CA -0.464 52.590 53.050 0.008 0.000 0.852 22 N CB 1.430 39.921 38.487 0.007 0.000 1.313 22 N HN -0.172 nan 8.380 nan 0.000 0.522 23 A N 0.288 123.114 122.820 0.010 0.000 1.902 23 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 23 A C 2.176 179.766 177.584 0.011 0.000 1.181 23 A CA 1.950 53.994 52.037 0.012 0.000 0.623 23 A CB -1.701 17.307 19.000 0.014 0.000 0.818 23 A HN 0.882 nan 8.150 nan 0.000 0.443 24 A N -0.584 122.242 122.820 0.009 0.000 1.958 24 A HA -0.307 4.013 4.320 -0.000 0.000 0.221 24 A C 2.082 179.670 177.584 0.007 0.000 1.178 24 A CA 2.016 54.058 52.037 0.008 0.000 0.642 24 A CB -0.610 18.394 19.000 0.007 0.000 0.816 24 A HN 0.704 nan 8.150 nan 0.000 0.453 25 Q N -1.014 118.790 119.800 0.007 0.000 2.245 25 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 25 Q C 2.032 178.036 176.000 0.007 0.000 0.955 25 Q CA 1.088 56.895 55.803 0.007 0.000 0.870 25 Q CB -0.089 28.653 28.738 0.007 0.000 0.945 25 Q HN 0.543 nan 8.270 nan 0.000 0.461 26 V N 1.106 121.025 119.914 0.008 0.000 2.273 26 V HA -0.218 3.902 4.120 -0.000 0.000 0.242 26 V C 1.887 177.985 176.094 0.008 0.000 1.035 26 V CA 1.638 63.944 62.300 0.009 0.000 1.013 26 V CB -0.400 31.430 31.823 0.011 0.000 0.652 26 V HN 0.241 nan 8.190 nan 0.000 0.452 27 K N 0.340 120.745 120.400 0.008 0.000 2.127 27 K HA -0.300 4.020 4.320 -0.000 0.000 0.208 27 K C 1.868 178.469 176.600 0.001 0.000 1.047 27 K CA 2.245 58.535 56.287 0.005 0.000 0.927 27 K CB -0.387 32.117 32.500 0.007 0.000 0.716 27 K HN 0.579 nan 8.250 nan 0.000 0.450 28 D N 0.388 120.789 120.400 0.002 0.000 2.078 28 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 28 D C 1.872 178.172 176.300 0.001 0.000 0.990 28 D CA 1.756 55.756 54.000 0.001 0.000 0.827 28 D CB -0.095 40.706 40.800 0.002 0.000 0.975 28 D HN 0.180 nan 8.370 nan 0.000 0.451 29 A N 0.202 123.024 122.820 0.004 0.000 1.908 29 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 29 A C 2.505 180.092 177.584 0.006 0.000 1.181 29 A CA 1.405 53.446 52.037 0.006 0.000 0.627 29 A CB -1.019 17.987 19.000 0.009 0.000 0.818 29 A HN 0.414 nan 8.150 nan 0.000 0.445 30 L N -0.816 120.410 121.223 0.005 0.000 2.083 30 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 30 L C 2.761 179.630 176.870 -0.002 0.000 1.083 30 L CA 1.710 56.553 54.840 0.004 0.000 0.752 30 L CB -0.902 41.158 42.059 0.003 0.000 0.899 30 L HN 0.365 nan 8.230 nan 0.000 0.433 31 T N -0.470 114.080 114.554 -0.007 0.000 2.737 31 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 31 T C 1.904 176.597 174.700 -0.013 0.000 1.038 31 T CA 1.196 63.288 62.100 -0.014 0.000 1.144 31 T CB -0.054 68.805 68.868 -0.014 0.000 0.866 31 T HN 0.284 nan 8.240 nan 0.000 0.434 32 K N 0.566 120.962 120.400 -0.007 0.000 2.147 32 K HA 0.074 4.394 4.320 -0.000 0.000 0.205 32 K C 2.292 178.891 176.600 -0.002 0.000 1.049 32 K CA 1.057 57.341 56.287 -0.005 0.000 0.936 32 K CB -0.175 32.324 32.500 -0.001 0.000 0.722 32 K HN 0.371 nan 8.250 nan 0.000 0.446 33 M N 0.029 119.631 119.600 0.003 0.000 2.156 33 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 33 M C 2.427 178.730 176.300 0.005 0.000 1.067 33 M CA 1.269 56.576 55.300 0.011 0.000 1.131 33 M CB -0.251 32.360 32.600 0.019 0.000 1.368 33 M HN 0.168 nan 8.290 nan 0.000 0.416 34 A N 0.657 123.475 122.820 -0.002 0.000 1.902 34 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 34 A C 2.352 179.919 177.584 -0.028 0.000 1.181 34 A CA 1.989 54.019 52.037 -0.011 0.000 0.623 34 A CB -0.942 18.045 19.000 -0.023 0.000 0.818 34 A HN 0.493 nan 8.150 nan 0.000 0.443 35 A N -0.526 122.275 122.820 -0.031 0.000 2.015 35 A HA 0.244 4.564 4.320 -0.000 0.000 0.219 35 A C 2.378 179.937 177.584 -0.040 0.000 1.163 35 A CA 1.820 53.833 52.037 -0.040 0.000 0.646 35 A CB -0.708 18.272 19.000 -0.033 0.000 0.806 35 A HN 0.955 nan 8.150 nan 0.000 0.448 36 A N -0.199 122.603 122.820 -0.029 0.000 1.898 36 A HA 0.307 4.627 4.320 -0.000 0.000 0.214 36 A C 2.474 180.018 177.584 -0.068 0.000 1.183 36 A CA 1.603 53.622 52.037 -0.031 0.000 0.622 36 A CB -0.921 18.077 19.000 -0.003 0.000 0.824 36 A HN 0.920 nan 8.150 nan 0.000 0.444 37 A N 0.080 122.864 122.820 -0.060 0.000 1.902 37 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 37 A C 2.498 179.987 177.584 -0.159 0.000 1.181 37 A CA 2.053 54.016 52.037 -0.124 0.000 0.623 37 A CB -1.042 17.955 19.000 -0.005 0.000 0.818 37 A HN 1.027 nan 8.150 nan 0.000 0.443 38 A N -0.176 122.599 122.820 -0.075 0.000 1.908 38 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 38 A C 1.839 179.380 177.584 -0.073 0.000 1.181 38 A CA 2.232 54.227 52.037 -0.070 0.000 0.627 38 A CB -0.725 18.215 19.000 -0.100 0.000 0.818 38 A HN 0.559 nan 8.150 nan 0.000 0.445 39 D N -0.730 119.618 120.400 -0.086 0.000 2.224 39 D HA 0.097 4.737 4.640 -0.000 0.000 0.205 39 D C 1.722 177.967 176.300 -0.092 0.000 0.965 39 D CA 1.156 55.112 54.000 -0.072 0.000 0.852 39 D CB -0.103 40.664 40.800 -0.055 0.000 0.947 39 D HN 0.349 nan 8.370 nan 0.000 0.494 40 A N -0.143 122.562 122.820 -0.192 0.000 2.218 40 A HA 0.004 4.324 4.320 -0.000 0.000 0.209 40 A C 1.804 179.109 177.584 -0.465 0.000 1.168 40 A CA -0.173 51.701 52.037 -0.272 0.000 0.804 40 A CB -1.059 17.756 19.000 -0.309 0.000 0.834 40 A HN 0.526 nan 8.150 nan 0.000 0.482 41 W N 1.499 122.436 121.300 -0.605 0.000 2.290 41 W HA -0.211 4.449 4.660 -0.000 0.000 0.318 41 W C 0.180 176.560 176.519 -0.231 0.000 1.248 41 W CA 2.146 59.162 57.345 -0.548 0.000 1.263 41 W CB -0.393 28.825 29.460 -0.404 0.000 1.147 41 W HN 0.352 nan 8.180 nan 0.000 0.494 42 S N 0.123 115.877 115.700 0.090 0.000 2.526 42 S HA 0.486 4.956 4.470 -0.000 0.000 0.245 42 S C 0.169 174.808 174.600 0.065 0.000 1.103 42 S CA -0.123 58.141 58.200 0.106 0.000 1.095 42 S CB 0.068 63.371 63.200 0.172 0.000 0.826 42 S HN 0.302 nan 8.310 nan 0.000 0.468 43 A N 1.860 124.730 122.820 0.083 0.000 2.282 43 A HA 0.737 5.057 4.320 -0.000 0.000 0.319 43 A C 0.464 178.067 177.584 0.030 0.000 1.121 43 A CA -0.615 51.465 52.037 0.071 0.000 0.836 43 A CB 0.495 19.553 19.000 0.096 0.000 1.146 43 A HN 0.346 nan 8.150 nan 0.000 0.494 44 T N 0.707 115.212 114.554 -0.081 0.000 2.786 44 T HA 0.664 5.014 4.350 -0.000 0.000 0.283 44 T C -2.437 172.099 174.700 -0.272 0.000 0.992 44 T CA -1.677 60.270 62.100 -0.255 0.000 0.954 44 T CB 1.218 69.985 68.868 -0.169 0.000 0.934 44 T HN 0.523 nan 8.240 nan 0.000 0.440 45 P HA 0.252 nan 4.420 nan 0.000 0.272 45 P C -2.105 175.095 177.300 -0.165 0.000 1.230 45 P CA -1.320 61.615 63.100 -0.274 0.000 0.788 45 P CB 0.455 31.929 31.700 -0.376 0.000 0.949 46 P HA -0.149 nan 4.420 nan 0.000 0.216 46 P C 1.161 178.437 177.300 -0.040 0.000 1.154 46 P CA 2.012 65.086 63.100 -0.043 0.000 0.865 46 P CB -0.095 31.596 31.700 -0.015 0.000 0.789 47 K N -0.926 119.459 120.400 -0.025 0.000 2.589 47 K HA 0.046 4.366 4.320 -0.000 0.000 0.192 47 K C 0.811 177.402 176.600 -0.016 0.000 1.029 47 K CA 0.540 56.830 56.287 0.004 0.000 1.031 47 K CB -0.221 32.315 32.500 0.061 0.000 0.821 47 K HN 0.249 nan 8.250 nan 0.000 0.502 48 L N -0.639 120.534 121.223 -0.084 0.000 3.439 48 L HA 0.135 4.475 4.340 -0.000 0.000 0.313 48 L C 0.696 177.508 176.870 -0.098 0.000 1.292 48 L CA -0.022 54.755 54.840 -0.105 0.000 1.020 48 L CB 0.466 42.395 42.059 -0.217 0.000 1.424 48 L HN 0.063 nan 8.230 nan 0.000 0.612 49 E N 1.149 121.305 120.200 -0.072 0.000 2.160 49 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 49 E C 1.282 177.860 176.600 -0.037 0.000 0.991 49 E CA 1.730 58.097 56.400 -0.055 0.000 0.810 49 E CB 0.079 29.756 29.700 -0.038 0.000 0.742 49 E HN 0.565 nan 8.360 nan 0.000 0.466 50 D N 0.525 120.909 120.400 -0.027 0.000 2.347 50 D HA -0.071 4.569 4.640 -0.000 0.000 0.215 50 D C 0.441 176.735 176.300 -0.010 0.000 0.976 50 D CA 0.574 54.565 54.000 -0.014 0.000 0.884 50 D CB 0.143 40.939 40.800 -0.006 0.000 0.915 50 D HN -0.073 nan 8.370 nan 0.000 0.526 51 K N 0.857 121.246 120.400 -0.018 0.000 2.098 51 K HA 0.292 4.612 4.320 -0.000 0.000 0.258 51 K C -0.019 176.578 176.600 -0.005 0.000 0.973 51 K CA -0.600 55.683 56.287 -0.007 0.000 0.898 51 K CB 2.021 34.516 32.500 -0.008 0.000 1.057 51 K HN -0.046 nan 8.250 nan 0.000 0.447 52 S N 1.402 117.112 115.700 0.017 0.000 2.592 52 S HA 0.178 4.648 4.470 -0.000 0.000 0.271 52 S C -1.654 172.970 174.600 0.039 0.000 1.326 52 S CA -1.288 56.928 58.200 0.027 0.000 1.024 52 S CB 0.544 63.768 63.200 0.040 0.000 0.921 52 S HN 0.227 nan 8.310 nan 0.000 0.527 53 P HA -0.026 nan 4.420 nan 0.000 0.220 53 P C 0.058 177.411 177.300 0.090 0.000 1.148 53 P CA 0.898 64.023 63.100 0.042 0.000 0.803 53 P CB 0.064 31.787 31.700 0.038 0.000 0.782 54 D N -0.236 120.238 120.400 0.123 0.000 3.168 54 D HA 0.085 4.725 4.640 -0.000 0.000 0.255 54 D C -0.350 176.073 176.300 0.206 0.000 1.314 54 D CA -0.210 53.921 54.000 0.218 0.000 0.900 54 D CB -0.600 40.296 40.800 0.161 0.000 1.072 54 D HN 0.065 nan 8.370 nan 0.000 0.487 55 S N -0.978 114.858 115.700 0.226 0.000 2.607 55 S HA 0.586 5.056 4.470 -0.000 0.000 0.303 55 S C -2.036 172.680 174.600 0.193 0.000 1.086 55 S CA -1.289 56.998 58.200 0.145 0.000 0.995 55 S CB 2.293 65.545 63.200 0.087 0.000 1.084 55 S HN -0.172 nan 8.310 nan 0.000 0.507 56 P HA -0.009 nan 4.420 nan 0.000 0.218 56 P C 0.794 178.179 177.300 0.141 0.000 1.149 56 P CA 1.039 64.172 63.100 0.056 0.000 0.817 56 P CB 0.073 31.778 31.700 0.008 0.000 0.785 57 E N -1.387 118.891 120.200 0.129 0.000 2.072 57 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 57 E C 1.876 178.520 176.600 0.073 0.000 0.985 57 E CA 1.123 57.606 56.400 0.137 0.000 0.801 57 E CB -0.733 29.035 29.700 0.113 0.000 0.750 57 E HN 0.113 nan 8.360 nan 0.000 0.452 58 M N -0.586 119.061 119.600 0.079 0.000 2.319 58 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 58 M C 1.356 177.752 176.300 0.160 0.000 1.068 58 M CA 1.557 56.893 55.300 0.059 0.000 1.118 58 M CB -0.098 32.520 32.600 0.031 0.000 1.395 58 M HN 0.108 nan 8.290 nan 0.000 0.435 59 H N -0.624 118.518 119.070 0.119 0.000 2.326 59 H HA -0.108 4.448 4.556 -0.000 0.000 0.301 59 H C 1.855 177.289 175.328 0.178 0.000 1.081 59 H CA 2.152 58.302 56.048 0.170 0.000 1.334 59 H CB -0.124 29.714 29.762 0.126 0.000 1.385 59 H HN 0.418 nan 8.280 nan 0.000 0.504 60 D N -0.318 120.242 120.400 0.266 0.000 2.224 60 D HA -0.158 4.482 4.640 -0.000 0.000 0.205 60 D C 1.964 178.378 176.300 0.191 0.000 0.965 60 D CA 0.451 54.582 54.000 0.219 0.000 0.852 60 D CB -0.071 40.867 40.800 0.231 0.000 0.947 60 D HN 0.318 nan 8.370 nan 0.000 0.494 61 F N 1.825 121.690 119.950 -0.141 0.000 2.128 61 F HA 0.022 4.549 4.527 -0.000 0.000 0.295 61 F C 2.469 178.118 175.800 -0.252 0.000 1.100 61 F CA 1.163 58.908 58.000 -0.425 0.000 1.260 61 F CB -0.196 38.417 39.000 -0.645 0.000 1.009 61 F HN -0.218 nan 8.300 nan 0.000 0.476 62 R N -0.670 119.763 120.500 -0.111 0.000 2.096 62 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 62 R C 2.468 178.714 176.300 -0.090 0.000 1.127 62 R CA 1.372 57.320 56.100 -0.253 0.000 0.968 62 R CB -1.125 29.077 30.300 -0.163 0.000 0.861 62 R HN 0.505 nan 8.270 nan 0.000 0.440 63 H N 0.374 119.518 119.070 0.124 0.000 2.357 63 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 63 H C 1.916 177.278 175.328 0.058 0.000 1.108 63 H CA 1.902 58.094 56.048 0.241 0.000 1.273 63 H CB -0.132 29.697 29.762 0.111 0.000 1.367 63 H HN 0.313 nan 8.280 nan 0.000 0.498 64 G N -0.072 108.621 108.800 -0.179 0.000 2.476 64 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 64 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 64 G C 1.716 176.384 174.900 -0.386 0.000 1.164 64 G CA 0.930 45.814 45.100 -0.359 0.000 0.768 64 G HN 0.444 nan 8.290 nan 0.000 0.560 65 F N -1.041 118.659 119.950 -0.417 0.000 2.146 65 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 65 F C 2.656 178.334 175.800 -0.203 0.000 1.096 65 F CA 0.396 58.142 58.000 -0.424 0.000 1.275 65 F CB -0.094 38.430 39.000 -0.793 0.000 1.008 65 F HN 0.083 nan 8.300 nan 0.000 0.480 66 W N 0.740 121.967 121.300 -0.121 0.000 2.318 66 W HA -0.246 4.414 4.660 0.000 0.000 0.313 66 W C 2.258 178.770 176.519 -0.012 0.000 1.221 66 W CA 1.403 58.799 57.345 0.085 0.000 1.266 66 W CB -0.681 28.796 29.460 0.028 0.000 1.150 66 W HN 0.000 nan 8.180 nan 0.000 0.496 67 I N -0.375 120.226 120.570 0.052 0.000 2.142 67 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 67 I C 2.409 178.550 176.117 0.039 0.000 1.078 67 I CA 1.135 62.422 61.300 -0.022 0.000 1.343 67 I CB -1.799 36.121 38.000 -0.134 0.000 1.046 67 I HN -0.041 nan 8.210 nan 0.000 0.405 68 L N 1.135 122.376 121.223 0.029 0.000 1.989 68 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 68 L C 2.470 179.400 176.870 0.101 0.000 1.071 68 L CA 1.839 56.712 54.840 0.055 0.000 0.749 68 L CB -0.623 41.480 42.059 0.072 0.000 0.890 68 L HN 0.091 nan 8.230 nan 0.000 0.431 69 I N -0.734 119.926 120.570 0.151 0.000 2.208 69 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 69 I C 2.451 178.665 176.117 0.161 0.000 1.097 69 I CA 1.379 62.769 61.300 0.150 0.000 1.363 69 I CB -1.095 37.018 38.000 0.189 0.000 1.051 69 I HN 0.459 nan 8.210 nan 0.000 0.413 70 G N -0.007 108.902 108.800 0.182 0.000 2.446 70 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 70 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 70 G C 1.559 176.532 174.900 0.121 0.000 1.168 70 G CA 0.566 45.778 45.100 0.186 0.000 0.771 70 G HN 0.417 nan 8.290 nan 0.000 0.551 71 Q N -0.285 119.562 119.800 0.078 0.000 2.119 71 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 71 Q C 2.608 178.635 176.000 0.045 0.000 0.972 71 Q CA 0.858 56.686 55.803 0.041 0.000 0.847 71 Q CB -0.166 28.588 28.738 0.026 0.000 0.903 71 Q HN 0.542 nan 8.270 nan 0.000 0.433 72 I N -0.068 120.542 120.570 0.066 0.000 2.394 72 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 72 I C 2.463 178.623 176.117 0.073 0.000 1.136 72 I CA 1.200 62.533 61.300 0.056 0.000 1.425 72 I CB -0.471 37.560 38.000 0.053 0.000 1.079 72 I HN 0.371 nan 8.210 nan 0.000 0.425 73 H N 0.714 119.770 119.070 -0.024 0.000 2.321 73 H HA -0.237 4.319 4.556 -0.000 0.000 0.300 73 H C 1.880 177.153 175.328 -0.092 0.000 1.087 73 H CA 2.029 58.033 56.048 -0.074 0.000 1.319 73 H CB 0.169 29.918 29.762 -0.022 0.000 1.379 73 H HN 0.264 nan 8.280 nan 0.000 0.501 74 D N 0.054 120.379 120.400 -0.125 0.000 2.117 74 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 74 D C 2.348 178.635 176.300 -0.020 0.000 0.982 74 D CA 1.302 55.223 54.000 -0.131 0.000 0.828 74 D CB -0.259 40.483 40.800 -0.097 0.000 0.967 74 D HN 0.490 nan 8.370 nan 0.000 0.464 75 A N 0.136 122.953 122.820 -0.006 0.000 1.908 75 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 75 A C 2.128 179.718 177.584 0.011 0.000 1.181 75 A CA 1.350 53.393 52.037 0.009 0.000 0.627 75 A CB -0.908 18.099 19.000 0.011 0.000 0.818 75 A HN 0.392 nan 8.150 nan 0.000 0.445 76 L N -0.885 120.329 121.223 -0.014 0.000 2.046 76 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 76 L C 2.376 179.243 176.870 -0.005 0.000 1.077 76 L CA 2.234 57.056 54.840 -0.030 0.000 0.747 76 L CB -0.767 41.249 42.059 -0.072 0.000 0.896 76 L HN 0.504 nan 8.230 nan 0.000 0.432 77 H N -0.278 118.815 119.070 0.038 0.000 2.319 77 H HA -0.153 4.403 4.556 0.000 0.000 0.297 77 H C 2.337 177.671 175.328 0.009 0.000 1.097 77 H CA 2.191 58.253 56.048 0.024 0.000 1.285 77 H CB -0.458 29.303 29.762 -0.002 0.000 1.368 77 H HN 0.355 nan 8.280 nan 0.000 0.495 78 L N -0.066 121.234 121.223 0.129 0.000 2.083 78 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 78 L C 2.879 179.780 176.870 0.053 0.000 1.083 78 L CA 0.994 55.875 54.840 0.069 0.000 0.752 78 L CB -0.513 41.571 42.059 0.042 0.000 0.899 78 L HN 0.214 nan 8.230 nan 0.000 0.433 79 A N 0.372 123.220 122.820 0.046 0.000 1.902 79 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 79 A C 2.013 179.620 177.584 0.038 0.000 1.181 79 A CA 2.072 54.129 52.037 0.032 0.000 0.623 79 A CB -0.825 18.187 19.000 0.021 0.000 0.818 79 A HN 0.536 nan 8.150 nan 0.000 0.443 80 N N -0.357 118.376 118.700 0.056 0.000 2.223 80 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 80 N C 1.194 176.736 175.510 0.054 0.000 1.016 80 N CA 1.166 54.253 53.050 0.062 0.000 0.863 80 N CB -0.143 38.404 38.487 0.101 0.000 0.983 80 N HN 0.621 nan 8.380 nan 0.000 0.429 81 E N -0.208 120.024 120.200 0.054 0.000 2.502 81 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 81 E C 1.036 177.651 176.600 0.025 0.000 1.062 81 E CA 0.082 56.504 56.400 0.036 0.000 0.867 81 E CB 0.191 29.910 29.700 0.031 0.000 0.888 81 E HN 0.433 nan 8.360 nan 0.000 0.510 82 G N 2.124 110.940 108.800 0.025 0.000 2.184 82 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 82 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 82 G C 0.253 175.163 174.900 0.016 0.000 0.975 82 G CA 0.193 45.304 45.100 0.018 0.000 0.642 82 G HN 0.226 nan 8.290 nan 0.000 0.536 83 K N 1.164 121.575 120.400 0.018 0.000 2.278 83 K HA 0.439 4.759 4.320 -0.000 0.000 0.237 83 K C 1.767 178.376 176.600 0.015 0.000 1.229 83 K CA -0.150 56.146 56.287 0.015 0.000 1.155 83 K CB 0.750 33.260 32.500 0.016 0.000 1.590 83 K HN 0.159 nan 8.250 nan 0.000 0.290 84 V N 1.806 121.727 119.914 0.013 0.000 2.332 84 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 84 V C 2.004 178.105 176.094 0.011 0.000 1.055 84 V CA 1.763 64.071 62.300 0.012 0.000 1.038 84 V CB -0.340 31.489 31.823 0.010 0.000 0.651 84 V HN 0.609 nan 8.190 nan 0.000 0.450 85 K N -0.096 120.309 120.400 0.009 0.000 2.057 85 K HA -0.186 4.133 4.320 -0.000 0.000 0.206 85 K C 2.178 178.784 176.600 0.009 0.000 1.050 85 K CA 1.681 57.973 56.287 0.008 0.000 0.935 85 K CB -0.227 32.277 32.500 0.007 0.000 0.715 85 K HN 0.444 nan 8.250 nan 0.000 0.439 86 E N 0.820 121.025 120.200 0.009 0.000 2.106 86 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 86 E C 1.883 178.490 176.600 0.011 0.000 0.984 86 E CA 1.252 57.658 56.400 0.010 0.000 0.806 86 E CB -0.205 29.501 29.700 0.010 0.000 0.750 86 E HN 0.343 nan 8.360 nan 0.000 0.458 87 A N 0.718 123.547 122.820 0.014 0.000 1.930 87 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 87 A C 2.060 179.652 177.584 0.012 0.000 1.175 87 A CA 1.443 53.489 52.037 0.015 0.000 0.627 87 A CB -0.424 18.587 19.000 0.017 0.000 0.815 87 A HN 0.197 nan 8.150 nan 0.000 0.443 88 Q N -0.655 119.151 119.800 0.011 0.000 2.124 88 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 88 Q C 2.415 178.420 176.000 0.009 0.000 0.977 88 Q CA 1.326 57.135 55.803 0.010 0.000 0.850 88 Q CB -0.366 28.378 28.738 0.009 0.000 0.901 88 Q HN 0.692 nan 8.270 nan 0.000 0.429 89 A N 1.053 123.878 122.820 0.008 0.000 1.898 89 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 89 A C 2.296 179.883 177.584 0.006 0.000 1.181 89 A CA 1.524 53.565 52.037 0.006 0.000 0.620 89 A CB -0.784 18.219 19.000 0.006 0.000 0.819 89 A HN 0.396 nan 8.150 nan 0.000 0.442 90 A N -0.238 122.586 122.820 0.007 0.000 1.972 90 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 90 A C 2.432 180.020 177.584 0.007 0.000 1.169 90 A CA 2.021 54.062 52.037 0.007 0.000 0.635 90 A CB -0.826 18.178 19.000 0.008 0.000 0.810 90 A HN 0.993 nan 8.150 nan 0.000 0.446 91 A N -0.879 121.947 122.820 0.009 0.000 1.897 91 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 91 A C 1.992 179.581 177.584 0.008 0.000 1.181 91 A CA 1.461 53.504 52.037 0.010 0.000 0.620 91 A CB -0.386 18.621 19.000 0.011 0.000 0.821 91 A HN 0.420 nan 8.150 nan 0.000 0.443 92 E N -0.479 119.725 120.200 0.007 0.000 2.338 92 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 92 E C 1.944 178.546 176.600 0.003 0.000 1.007 92 E CA 0.828 57.232 56.400 0.006 0.000 0.849 92 E CB -0.035 29.669 29.700 0.007 0.000 0.774 92 E HN 0.785 nan 8.360 nan 0.000 0.506 93 Q N -0.066 119.735 119.800 0.002 0.000 2.302 93 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 93 Q C 2.066 178.063 176.000 -0.005 0.000 0.936 93 Q CA 0.331 56.134 55.803 -0.001 0.000 0.886 93 Q CB 0.159 28.897 28.738 0.000 0.000 0.986 93 Q HN 0.190 nan 8.270 nan 0.000 0.487 94 L N -1.128 120.093 121.223 -0.003 0.000 2.465 94 L HA 0.070 4.410 4.340 -0.000 0.000 0.224 94 L C 1.817 178.674 176.870 -0.022 0.000 1.145 94 L CA 1.372 56.206 54.840 -0.009 0.000 0.834 94 L CB -0.520 41.539 42.059 0.001 0.000 0.944 94 L HN -0.072 nan 8.230 nan 0.000 0.451 95 K N -0.159 120.233 120.400 -0.014 0.000 2.147 95 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 95 K C 1.859 178.440 176.600 -0.033 0.000 1.049 95 K CA 1.485 57.761 56.287 -0.018 0.000 0.936 95 K CB -0.270 32.229 32.500 -0.002 0.000 0.722 95 K HN 0.527 nan 8.250 nan 0.000 0.446 96 C N 0.402 119.687 119.300 -0.026 0.000 2.419 96 C HA -0.068 4.392 4.460 -0.000 0.000 0.281 96 C C 2.411 177.369 174.990 -0.052 0.000 1.336 96 C CA 1.285 60.286 59.018 -0.029 0.000 1.770 96 C CB -0.828 26.901 27.740 -0.017 0.000 1.929 96 C HN 0.583 nan 8.230 nan 0.000 0.509 97 T N -0.614 113.901 114.554 -0.065 0.000 2.942 97 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 97 T C 1.802 176.397 174.700 -0.176 0.000 1.062 97 T CA 1.440 63.481 62.100 -0.098 0.000 1.139 97 T CB -0.313 68.506 68.868 -0.082 0.000 0.883 97 T HN 0.612 nan 8.240 nan 0.000 0.468 98 C N 2.206 121.392 119.300 -0.190 0.000 2.413 98 C HA -0.107 4.353 4.460 -0.000 0.000 0.278 98 C C 2.641 177.331 174.990 -0.500 0.000 1.224 98 C CA 0.629 59.430 59.018 -0.362 0.000 1.732 98 C CB -1.502 26.109 27.740 -0.216 0.000 2.050 98 C HN 0.652 nan 8.230 nan 0.000 0.463 99 N N 1.519 120.091 118.700 -0.214 0.000 2.036 99 N HA -0.199 4.541 4.740 -0.000 0.000 0.195 99 N C 1.933 177.398 175.510 -0.075 0.000 1.037 99 N CA 1.490 54.493 53.050 -0.078 0.000 0.855 99 N CB -0.352 38.126 38.487 -0.015 0.000 1.033 99 N HN 0.550 nan 8.380 nan 0.000 0.423 100 A N 0.807 123.573 122.820 -0.090 0.000 1.903 100 A HA -0.287 4.032 4.320 -0.000 0.000 0.219 100 A C 2.576 180.122 177.584 -0.063 0.000 1.191 100 A CA 1.748 53.746 52.037 -0.065 0.000 0.638 100 A CB -1.395 17.570 19.000 -0.057 0.000 0.823 100 A HN 0.614 nan 8.150 nan 0.000 0.451 101 C N -1.192 118.043 119.300 -0.108 0.000 2.440 101 C HA -0.069 4.390 4.460 -0.000 0.000 0.278 101 C C 2.543 177.608 174.990 0.125 0.000 1.295 101 C CA 1.202 60.210 59.018 -0.017 0.000 1.738 101 C CB -1.666 25.952 27.740 -0.203 0.000 1.987 101 C HN 0.741 nan 8.230 nan 0.000 0.492 102 H N -0.228 118.856 119.070 0.023 0.000 2.321 102 H HA -0.141 4.415 4.556 0.000 0.000 0.300 102 H C 2.349 177.678 175.328 0.001 0.000 1.087 102 H CA 1.661 57.730 56.048 0.035 0.000 1.319 102 H CB -0.126 29.649 29.762 0.021 0.000 1.379 102 H HN 0.616 nan 8.280 nan 0.000 0.501 103 Q N 0.463 120.324 119.800 0.101 0.000 2.364 103 Q HA -0.122 4.218 4.340 -0.000 0.000 0.209 103 Q C 1.901 177.862 176.000 -0.065 0.000 0.977 103 Q CA 0.930 56.742 55.803 0.014 0.000 0.885 103 Q CB 0.183 28.918 28.738 -0.006 0.000 0.941 103 Q HN 0.389 nan 8.270 nan 0.000 0.464 104 K N -0.801 119.514 120.400 -0.142 0.000 2.370 104 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 104 K C 0.475 176.714 176.600 -0.601 0.000 1.070 104 K CA 0.295 56.334 56.287 -0.413 0.000 0.998 104 K CB 0.625 32.768 32.500 -0.594 0.000 0.911 104 K HN 0.152 nan 8.250 nan 0.000 0.533 105 Y N -0.275 120.090 120.300 0.108 0.000 2.499 105 Y HA 0.273 4.823 4.550 -0.000 0.000 0.253 105 Y C 0.735 176.693 175.900 0.097 0.000 1.105 105 Y CA -0.833 57.340 58.100 0.122 0.000 1.240 105 Y CB 0.987 39.596 38.460 0.247 0.000 1.289 105 Y HN -0.138 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.620 120.500 0.200 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.166 56.100 0.110 0.000 0.921 106 R CB 0.000 30.327 30.300 0.045 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535