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_F 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 D N 1.023 121.430 120.400 0.011 0.000 2.370 2 D HA 0.039 4.679 4.640 0.000 0.000 0.235 2 D C 1.535 177.851 176.300 0.026 0.000 1.228 2 D CA -0.133 53.878 54.000 0.019 0.000 0.884 2 D CB 0.748 41.560 40.800 0.020 0.000 1.201 2 D HN 0.504 nan 8.370 nan 0.000 0.456 3 L N 0.740 121.990 121.223 0.045 0.000 2.044 3 L HA -0.148 4.192 4.340 0.000 0.000 0.205 3 L C 2.147 179.063 176.870 0.076 0.000 1.075 3 L CA 1.227 56.112 54.840 0.075 0.000 0.747 3 L CB -0.094 42.038 42.059 0.122 0.000 0.903 3 L HN 0.417 nan 8.230 nan 0.000 0.435 4 E N 0.009 120.246 120.200 0.061 0.000 2.070 4 E HA -0.277 4.073 4.350 0.000 0.000 0.197 4 E C 1.693 178.318 176.600 0.042 0.000 1.004 4 E CA 1.754 58.184 56.400 0.050 0.000 0.805 4 E CB -0.124 29.595 29.700 0.032 0.000 0.744 4 E HN 0.552 nan 8.360 nan 0.000 0.451 5 D N 0.408 120.827 120.400 0.031 0.000 2.117 5 D HA -0.128 4.512 4.640 0.000 0.000 0.197 5 D C 1.687 178.001 176.300 0.024 0.000 0.987 5 D CA 0.738 54.752 54.000 0.023 0.000 0.829 5 D CB -0.414 40.396 40.800 0.015 0.000 0.961 5 D HN 0.113 nan 8.370 nan 0.000 0.460 6 N N 0.369 119.083 118.700 0.023 0.000 2.120 6 N HA -0.087 4.653 4.740 0.000 0.000 0.188 6 N C 1.848 177.382 175.510 0.040 0.000 1.024 6 N CA 0.685 53.743 53.050 0.014 0.000 0.852 6 N CB -0.162 38.314 38.487 -0.018 0.000 1.003 6 N HN 0.157 nan 8.380 nan 0.000 0.424 7 M N 0.834 120.478 119.600 0.072 0.000 2.159 7 M HA -0.108 4.372 4.480 0.000 0.000 0.263 7 M C 1.995 178.340 176.300 0.075 0.000 1.063 7 M CA 1.072 56.436 55.300 0.106 0.000 1.110 7 M CB -0.977 31.703 32.600 0.134 0.000 1.374 7 M HN 0.076 nan 8.290 nan 0.000 0.411 8 E N 0.226 120.458 120.200 0.052 0.000 2.058 8 E HA -0.144 4.206 4.350 0.000 0.000 0.194 8 E C 1.755 178.377 176.600 0.035 0.000 0.997 8 E CA 2.181 58.604 56.400 0.038 0.000 0.801 8 E CB -0.131 29.585 29.700 0.027 0.000 0.746 8 E HN 0.407 nan 8.360 nan 0.000 0.450 9 T N 0.432 115.005 114.554 0.031 0.000 2.915 9 T HA -0.094 4.256 4.350 0.000 0.000 0.269 9 T C 1.501 176.221 174.700 0.032 0.000 1.071 9 T CA 0.772 62.887 62.100 0.025 0.000 1.132 9 T CB -0.137 68.741 68.868 0.016 0.000 0.878 9 T HN 0.031 nan 8.240 nan 0.000 0.479 10 L N 1.584 122.835 121.223 0.047 0.000 2.044 10 L HA 0.100 4.440 4.340 0.000 0.000 0.205 10 L C 2.282 179.188 176.870 0.059 0.000 1.075 10 L CA 1.434 56.309 54.840 0.058 0.000 0.747 10 L CB -0.852 41.259 42.059 0.088 0.000 0.903 10 L HN 0.194 nan 8.230 nan 0.000 0.435 11 N N -0.765 117.973 118.700 0.063 0.000 2.106 11 N HA -0.184 4.556 4.740 0.000 0.000 0.188 11 N C 1.531 177.065 175.510 0.040 0.000 1.029 11 N CA 1.366 54.450 53.050 0.057 0.000 0.848 11 N CB -0.017 38.504 38.487 0.056 0.000 1.007 11 N HN 0.214 nan 8.380 nan 0.000 0.423 12 D N 0.205 120.625 120.400 0.033 0.000 2.120 12 D HA -0.153 4.487 4.640 0.000 0.000 0.191 12 D C 1.427 177.742 176.300 0.024 0.000 0.994 12 D CA 1.349 55.364 54.000 0.025 0.000 0.838 12 D CB -0.831 39.981 40.800 0.021 0.000 0.976 12 D HN 0.382 nan 8.370 nan 0.000 0.447 13 N N 0.114 118.828 118.700 0.024 0.000 2.364 13 N HA -0.115 4.625 4.740 0.000 0.000 0.183 13 N C 1.615 177.139 175.510 0.025 0.000 1.022 13 N CA 0.157 53.220 53.050 0.022 0.000 0.883 13 N CB -0.118 38.381 38.487 0.019 0.000 0.965 13 N HN 0.066 nan 8.380 nan 0.000 0.438 14 L N 1.151 122.393 121.223 0.031 0.000 2.046 14 L HA -0.119 4.221 4.340 0.000 0.000 0.208 14 L C 1.574 178.460 176.870 0.027 0.000 1.077 14 L CA 1.799 56.659 54.840 0.033 0.000 0.747 14 L CB -0.208 41.876 42.059 0.042 0.000 0.896 14 L HN 0.012 nan 8.230 nan 0.000 0.432 15 K N -1.382 119.034 120.400 0.026 0.000 2.116 15 K HA -0.027 4.293 4.320 0.000 0.000 0.203 15 K C 1.943 178.553 176.600 0.018 0.000 1.052 15 K CA 1.115 57.415 56.287 0.022 0.000 0.952 15 K CB -0.187 32.325 32.500 0.021 0.000 0.729 15 K HN 0.192 nan 8.250 nan 0.000 0.446 16 V N 1.919 121.844 119.914 0.017 0.000 2.439 16 V HA -0.283 3.837 4.120 0.000 0.000 0.253 16 V C 2.008 178.110 176.094 0.014 0.000 1.074 16 V CA 1.760 64.069 62.300 0.015 0.000 1.076 16 V CB -0.446 31.385 31.823 0.014 0.000 0.664 16 V HN 0.300 nan 8.190 nan 0.000 0.461 17 I N -0.896 119.684 120.570 0.016 0.000 2.480 17 I HA -0.106 4.064 4.170 0.000 0.000 0.251 17 I C 2.406 178.532 176.117 0.015 0.000 1.124 17 I CA 0.852 62.161 61.300 0.015 0.000 1.444 17 I CB -0.348 37.662 38.000 0.017 0.000 1.098 17 I HN 0.325 nan 8.210 nan 0.000 0.428 18 E N 1.439 121.649 120.200 0.016 0.000 2.058 18 E HA -0.203 4.147 4.350 0.000 0.000 0.194 18 E C 1.029 177.636 176.600 0.013 0.000 0.997 18 E CA 1.132 57.541 56.400 0.015 0.000 0.801 18 E CB -0.046 29.663 29.700 0.016 0.000 0.746 18 E HN 0.375 nan 8.360 nan 0.000 0.450 19 K N 0.574 120.982 120.400 0.013 0.000 3.101 19 K HA 0.322 4.642 4.320 0.000 0.000 0.229 19 K C -0.683 175.923 176.600 0.010 0.000 1.232 19 K CA -0.502 55.791 56.287 0.011 0.000 1.210 19 K CB 1.107 33.613 32.500 0.010 0.000 1.284 19 K HN 0.011 nan 8.250 nan 0.000 0.448 20 A N 0.263 123.089 122.820 0.011 0.000 2.282 20 A HA 0.277 4.597 4.320 0.000 0.000 0.319 20 A C -0.044 177.546 177.584 0.009 0.000 1.121 20 A CA -0.427 51.616 52.037 0.010 0.000 0.836 20 A CB 0.951 19.957 19.000 0.011 0.000 1.146 20 A HN 0.278 nan 8.150 nan 0.000 0.494 21 D N -1.215 119.190 120.400 0.008 0.000 2.753 21 D HA 0.062 4.702 4.640 0.000 0.000 0.291 21 D C 0.882 177.187 176.300 0.008 0.000 1.075 21 D CA 0.877 54.882 54.000 0.008 0.000 0.946 21 D CB 0.228 41.032 40.800 0.007 0.000 1.376 21 D HN 0.833 nan 8.370 nan 0.000 0.482 22 N N -0.713 117.992 118.700 0.008 0.000 2.452 22 N HA 0.428 5.168 4.740 0.000 0.000 0.296 22 N C 0.413 175.928 175.510 0.009 0.000 1.304 22 N CA -0.172 52.883 53.050 0.008 0.000 0.956 22 N CB 0.832 39.324 38.487 0.007 0.000 1.106 22 N HN -0.037 nan 8.380 nan 0.000 0.555 23 A N -1.886 120.940 122.820 0.010 0.000 2.382 23 A HA 0.487 4.807 4.320 0.000 0.000 0.228 23 A C 1.606 179.196 177.584 0.011 0.000 1.217 23 A CA 0.231 52.275 52.037 0.011 0.000 0.923 23 A CB -0.350 18.658 19.000 0.013 0.000 0.979 23 A HN 0.694 nan 8.150 nan 0.000 0.515 24 A N -0.545 122.280 122.820 0.009 0.000 2.044 24 A HA 0.044 4.364 4.320 0.000 0.000 0.213 24 A C 1.958 179.546 177.584 0.008 0.000 1.169 24 A CA 1.192 53.234 52.037 0.008 0.000 0.724 24 A CB -0.305 18.700 19.000 0.007 0.000 0.840 24 A HN 0.517 nan 8.150 nan 0.000 0.463 25 Q N -0.035 119.769 119.800 0.008 0.000 2.167 25 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 25 Q C 1.659 177.665 176.000 0.009 0.000 0.970 25 Q CA 1.800 57.608 55.803 0.008 0.000 0.855 25 Q CB -0.113 28.630 28.738 0.008 0.000 0.911 25 Q HN 0.375 nan 8.270 nan 0.000 0.438 26 V N 0.942 120.862 119.914 0.010 0.000 2.346 26 V HA -0.213 3.907 4.120 0.000 0.000 0.244 26 V C 2.097 178.197 176.094 0.009 0.000 1.037 26 V CA 1.871 64.178 62.300 0.011 0.000 1.029 26 V CB -0.380 31.451 31.823 0.012 0.000 0.663 26 V HN 0.324 nan 8.190 nan 0.000 0.454 27 K N -0.069 120.336 120.400 0.008 0.000 2.032 27 K HA -0.259 4.061 4.320 0.000 0.000 0.209 27 K C 1.986 178.588 176.600 0.002 0.000 1.048 27 K CA 1.945 58.235 56.287 0.005 0.000 0.927 27 K CB -0.353 32.151 32.500 0.006 0.000 0.712 27 K HN 0.374 nan 8.250 nan 0.000 0.441 28 D N 0.380 120.783 120.400 0.004 0.000 2.144 28 D HA -0.067 4.573 4.640 0.000 0.000 0.200 28 D C 1.727 178.029 176.300 0.004 0.000 0.978 28 D CA 1.132 55.133 54.000 0.002 0.000 0.833 28 D CB 0.049 40.850 40.800 0.003 0.000 0.961 28 D HN 0.188 nan 8.370 nan 0.000 0.470 29 A N 0.200 123.024 122.820 0.007 0.000 1.898 29 A HA -0.047 4.273 4.320 0.000 0.000 0.216 29 A C 2.477 180.067 177.584 0.010 0.000 1.181 29 A CA 0.794 52.837 52.037 0.009 0.000 0.620 29 A CB -0.686 18.322 19.000 0.012 0.000 0.819 29 A HN 0.326 nan 8.150 nan 0.000 0.442 30 L N -0.779 120.449 121.223 0.009 0.000 2.093 30 L HA -0.144 4.196 4.340 0.000 0.000 0.208 30 L C 2.750 179.622 176.870 0.003 0.000 1.085 30 L CA 1.672 56.517 54.840 0.009 0.000 0.755 30 L CB -0.912 41.151 42.059 0.007 0.000 0.904 30 L HN 0.328 nan 8.230 nan 0.000 0.435 31 T N -0.242 114.310 114.554 -0.003 0.000 2.720 31 T HA -0.196 4.154 4.350 0.000 0.000 0.268 31 T C 1.918 176.613 174.700 -0.008 0.000 1.037 31 T CA 1.371 63.465 62.100 -0.010 0.000 1.144 31 T CB -0.058 68.803 68.868 -0.011 0.000 0.864 31 T HN 0.309 nan 8.240 nan 0.000 0.444 32 K N 0.554 120.953 120.400 -0.003 0.000 2.062 32 K HA 0.108 4.428 4.320 0.000 0.000 0.205 32 K C 2.423 179.023 176.600 0.001 0.000 1.051 32 K CA 1.040 57.325 56.287 -0.002 0.000 0.941 32 K CB -0.224 32.278 32.500 0.002 0.000 0.719 32 K HN 0.311 nan 8.250 nan 0.000 0.440 33 M N 0.695 120.300 119.600 0.008 0.000 2.108 33 M HA -0.208 4.272 4.480 0.000 0.000 0.261 33 M C 2.472 178.778 176.300 0.010 0.000 1.066 33 M CA 1.712 57.022 55.300 0.017 0.000 1.107 33 M CB -0.491 32.126 32.600 0.027 0.000 1.356 33 M HN 0.243 nan 8.290 nan 0.000 0.406 34 A N 0.535 123.358 122.820 0.006 0.000 1.865 34 A HA -0.160 4.160 4.320 0.000 0.000 0.217 34 A C 2.389 179.962 177.584 -0.017 0.000 1.191 34 A CA 2.262 54.299 52.037 0.000 0.000 0.623 34 A CB -1.144 17.849 19.000 -0.010 0.000 0.826 34 A HN 0.522 nan 8.150 nan 0.000 0.444 35 A N -0.236 122.571 122.820 -0.021 0.000 1.892 35 A HA 0.061 4.381 4.320 0.000 0.000 0.218 35 A C 2.542 180.102 177.584 -0.041 0.000 1.188 35 A CA 2.594 54.614 52.037 -0.030 0.000 0.631 35 A CB -1.158 17.828 19.000 -0.023 0.000 0.822 35 A HN 1.214 nan 8.150 nan 0.000 0.447 36 A N -0.499 122.301 122.820 -0.035 0.000 1.933 36 A HA 0.193 4.513 4.320 0.000 0.000 0.218 36 A C 2.472 179.990 177.584 -0.110 0.000 1.175 36 A CA 2.038 54.045 52.037 -0.050 0.000 0.628 36 A CB -0.897 18.092 19.000 -0.018 0.000 0.814 36 A HN 1.070 nan 8.150 nan 0.000 0.444 37 A N -0.154 122.610 122.820 -0.093 0.000 1.898 37 A HA 0.232 4.552 4.320 0.000 0.000 0.216 37 A C 2.495 179.949 177.584 -0.216 0.000 1.181 37 A CA 1.872 53.809 52.037 -0.167 0.000 0.620 37 A CB -0.980 18.016 19.000 -0.007 0.000 0.819 37 A HN 0.956 nan 8.150 nan 0.000 0.442 38 A N 0.175 122.937 122.820 -0.098 0.000 1.845 38 A HA -0.221 4.099 4.320 0.000 0.000 0.215 38 A C 1.816 179.352 177.584 -0.080 0.000 1.195 38 A CA 2.120 54.117 52.037 -0.068 0.000 0.616 38 A CB -0.854 18.114 19.000 -0.054 0.000 0.832 38 A HN 0.487 nan 8.150 nan 0.000 0.443 39 D N -0.760 119.587 120.400 -0.087 0.000 2.392 39 D HA 0.138 4.778 4.640 0.000 0.000 0.228 39 D C 1.425 177.661 176.300 -0.106 0.000 1.003 39 D CA 0.998 54.956 54.000 -0.069 0.000 0.917 39 D CB -0.060 40.709 40.800 -0.051 0.000 0.890 39 D HN 0.343 nan 8.370 nan 0.000 0.532 40 A N -1.246 121.423 122.820 -0.251 0.000 2.197 40 A HA 0.106 4.426 4.320 0.000 0.000 0.210 40 A C 1.782 179.067 177.584 -0.499 0.000 1.180 40 A CA -0.153 51.643 52.037 -0.401 0.000 0.846 40 A CB -1.020 17.587 19.000 -0.655 0.000 0.884 40 A HN 0.448 nan 8.150 nan 0.000 0.487 41 W N 2.295 123.235 121.300 -0.600 0.000 2.305 41 W HA -0.334 4.326 4.660 -0.000 0.000 0.308 41 W C 2.213 178.644 176.519 -0.147 0.000 1.226 41 W CA 2.917 60.021 57.345 -0.403 0.000 1.253 41 W CB 0.070 29.352 29.460 -0.296 0.000 1.146 41 W HN 0.423 nan 8.180 nan 0.000 0.507 42 S N -0.668 115.154 115.700 0.204 0.000 2.593 42 S HA 0.422 4.892 4.470 0.000 0.000 0.217 42 S C 0.809 175.451 174.600 0.071 0.000 0.966 42 S CA 0.015 58.315 58.200 0.166 0.000 0.914 42 S CB -0.675 62.673 63.200 0.247 0.000 0.776 42 S HN 0.294 nan 8.310 nan 0.000 0.523 43 A N 1.604 124.472 122.820 0.080 0.000 2.386 43 A HA 0.530 4.850 4.320 0.000 0.000 0.248 43 A C 0.245 177.902 177.584 0.121 0.000 1.082 43 A CA -0.127 51.975 52.037 0.108 0.000 0.789 43 A CB 0.082 19.163 19.000 0.136 0.000 1.025 43 A HN 0.292 nan 8.150 nan 0.000 0.490 44 T N 4.628 119.191 114.554 0.015 0.000 2.893 44 T HA 0.476 4.826 4.350 0.000 0.000 0.324 44 T C -2.468 172.139 174.700 -0.155 0.000 1.082 44 T CA -0.724 61.308 62.100 -0.113 0.000 0.983 44 T CB 0.805 69.615 68.868 -0.096 0.000 1.005 44 T HN 0.632 nan 8.240 nan 0.000 0.475 45 P HA 0.168 nan 4.420 nan 0.000 0.269 45 P C -2.234 174.961 177.300 -0.173 0.000 1.209 45 P CA -1.219 61.745 63.100 -0.226 0.000 0.776 45 P CB 0.791 32.246 31.700 -0.409 0.000 0.876 46 P HA -0.210 nan 4.420 nan 0.000 0.218 46 P C 1.355 178.615 177.300 -0.066 0.000 1.154 46 P CA 1.991 65.056 63.100 -0.058 0.000 0.872 46 P CB -0.090 31.594 31.700 -0.028 0.000 0.790 47 K N -1.159 119.201 120.400 -0.066 0.000 2.442 47 K HA 0.020 4.340 4.320 0.000 0.000 0.198 47 K C 1.294 177.853 176.600 -0.068 0.000 1.042 47 K CA 0.869 57.131 56.287 -0.042 0.000 0.958 47 K CB -0.244 32.261 32.500 0.008 0.000 0.766 47 K HN 0.327 nan 8.250 nan 0.000 0.474 48 L N -0.103 121.031 121.223 -0.148 0.000 3.168 48 L HA 0.173 4.513 4.340 0.000 0.000 0.277 48 L C 1.171 177.952 176.870 -0.148 0.000 1.245 48 L CA -0.101 54.636 54.840 -0.173 0.000 1.035 48 L CB 0.347 42.210 42.059 -0.326 0.000 1.399 48 L HN -0.000 nan 8.230 nan 0.000 0.580 49 E N 1.141 121.275 120.200 -0.109 0.000 2.209 49 E HA -0.213 4.137 4.350 0.000 0.000 0.196 49 E C 0.801 177.361 176.600 -0.067 0.000 0.993 49 E CA 1.459 57.809 56.400 -0.083 0.000 0.819 49 E CB 0.132 29.796 29.700 -0.060 0.000 0.745 49 E HN 0.534 nan 8.360 nan 0.000 0.477 50 D N 0.105 120.469 120.400 -0.060 0.000 2.395 50 D HA 0.010 4.650 4.640 0.000 0.000 0.226 50 D C -0.042 176.226 176.300 -0.053 0.000 1.146 50 D CA 0.064 54.036 54.000 -0.047 0.000 0.830 50 D CB 0.173 40.952 40.800 -0.036 0.000 0.958 50 D HN -0.179 nan 8.370 nan 0.000 0.501 51 K N 0.226 120.582 120.400 -0.073 0.000 2.203 51 K HA 0.331 4.651 4.320 0.000 0.000 0.251 51 K C -0.258 176.293 176.600 -0.082 0.000 0.944 51 K CA -0.771 55.468 56.287 -0.080 0.000 0.829 51 K CB 2.067 34.503 32.500 -0.107 0.000 1.125 51 K HN 0.009 nan 8.250 nan 0.000 0.430 52 S N 2.040 117.695 115.700 -0.076 0.000 2.549 52 S HA 0.143 4.614 4.470 0.000 0.000 0.279 52 S C -1.649 172.898 174.600 -0.089 0.000 1.321 52 S CA -1.048 57.109 58.200 -0.071 0.000 1.054 52 S CB 0.454 63.615 63.200 -0.065 0.000 0.899 52 S HN 0.228 nan 8.310 nan 0.000 0.497 53 P HA -0.045 nan 4.420 nan 0.000 0.224 53 P C 0.243 177.498 177.300 -0.074 0.000 1.142 53 P CA 1.059 64.123 63.100 -0.060 0.000 0.778 53 P CB 0.092 31.783 31.700 -0.016 0.000 0.764 54 D N -1.673 118.657 120.400 -0.117 0.000 2.469 54 D HA 0.013 4.653 4.640 0.000 0.000 0.215 54 D C 0.245 176.322 176.300 -0.371 0.000 1.154 54 D CA -0.146 53.708 54.000 -0.242 0.000 0.832 54 D CB 0.082 40.809 40.800 -0.120 0.000 1.008 54 D HN -0.008 nan 8.370 nan 0.000 0.506 55 S N -0.138 115.421 115.700 -0.234 0.000 2.596 55 S HA 0.153 4.623 4.470 0.000 0.000 0.260 55 S C -1.228 173.241 174.600 -0.219 0.000 1.336 55 S CA -0.711 57.379 58.200 -0.183 0.000 0.993 55 S CB 0.919 64.051 63.200 -0.113 0.000 0.923 55 S HN 0.008 nan 8.310 nan 0.000 0.567 56 P HA -0.067 nan 4.420 nan 0.000 0.220 56 P C 0.761 178.073 177.300 0.020 0.000 1.148 56 P CA 1.131 64.214 63.100 -0.028 0.000 0.803 56 P CB 0.008 31.716 31.700 0.014 0.000 0.782 57 E N -0.649 119.545 120.200 -0.010 0.000 2.106 57 E HA -0.077 4.273 4.350 0.000 0.000 0.192 57 E C 2.174 178.671 176.600 -0.172 0.000 0.984 57 E CA 1.221 57.611 56.400 -0.017 0.000 0.806 57 E CB -0.630 29.065 29.700 -0.008 0.000 0.750 57 E HN 0.127 nan 8.360 nan 0.000 0.458 58 M N -0.485 119.025 119.600 -0.150 0.000 2.349 58 M HA -0.043 4.437 4.480 0.000 0.000 0.266 58 M C 1.787 178.085 176.300 -0.002 0.000 1.076 58 M CA 1.429 56.652 55.300 -0.129 0.000 1.126 58 M CB -0.765 31.753 32.600 -0.136 0.000 1.392 58 M HN 0.307 nan 8.290 nan 0.000 0.440 59 H N -0.708 118.325 119.070 -0.062 0.000 2.326 59 H HA -0.166 4.390 4.556 -0.000 0.000 0.301 59 H C 1.783 177.112 175.328 0.003 0.000 1.081 59 H CA 1.356 57.397 56.048 -0.012 0.000 1.334 59 H CB 0.256 30.047 29.762 0.048 0.000 1.385 59 H HN 0.338 nan 8.280 nan 0.000 0.504 60 D N 0.227 120.716 120.400 0.148 0.000 2.097 60 D HA -0.188 4.452 4.640 0.000 0.000 0.197 60 D C 2.073 178.396 176.300 0.040 0.000 0.984 60 D CA 0.758 54.831 54.000 0.122 0.000 0.826 60 D CB -0.315 40.585 40.800 0.167 0.000 0.973 60 D HN 0.191 nan 8.370 nan 0.000 0.460 61 F N 1.505 121.272 119.950 -0.304 0.000 2.065 61 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 61 F C 2.258 177.766 175.800 -0.487 0.000 1.112 61 F CA 1.705 59.401 58.000 -0.507 0.000 1.212 61 F CB -0.264 38.320 39.000 -0.693 0.000 0.975 61 F HN -0.107 nan 8.300 nan 0.000 0.476 62 R N -1.141 119.067 120.500 -0.487 0.000 2.148 62 R HA -0.174 4.166 4.340 0.000 0.000 0.227 62 R C 2.358 178.189 176.300 -0.781 0.000 1.103 62 R CA 1.083 56.680 56.100 -0.837 0.000 0.983 62 R CB -0.841 28.808 30.300 -1.084 0.000 0.874 62 R HN 0.481 nan 8.270 nan 0.000 0.451 63 H N 0.281 119.082 119.070 -0.448 0.000 2.389 63 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 63 H C 1.924 177.192 175.328 -0.101 0.000 1.081 63 H CA 1.632 57.603 56.048 -0.129 0.000 1.345 63 H CB 0.076 29.890 29.762 0.085 0.000 1.393 63 H HN 0.278 nan 8.280 nan 0.000 0.520 64 G N -0.145 108.528 108.800 -0.211 0.000 2.440 64 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 64 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 64 G C 1.634 176.338 174.900 -0.327 0.000 1.154 64 G CA 0.662 45.581 45.100 -0.303 0.000 0.767 64 G HN 0.397 nan 8.290 nan 0.000 0.552 65 F N -0.895 118.870 119.950 -0.309 0.000 2.259 65 F HA 0.065 4.592 4.527 0.000 0.000 0.298 65 F C 2.596 178.417 175.800 0.035 0.000 1.088 65 F CA 0.216 58.099 58.000 -0.194 0.000 1.358 65 F CB -0.194 38.621 39.000 -0.309 0.000 1.040 65 F HN 0.157 nan 8.300 nan 0.000 0.505 66 W N 0.361 121.719 121.300 0.097 0.000 2.333 66 W HA -0.267 4.393 4.660 -0.000 0.000 0.316 66 W C 2.274 178.770 176.519 -0.038 0.000 1.215 66 W CA 0.122 57.473 57.345 0.010 0.000 1.278 66 W CB -0.380 28.953 29.460 -0.212 0.000 1.154 66 W HN -0.098 nan 8.180 nan 0.000 0.486 67 I N -0.045 120.614 120.570 0.148 0.000 2.163 67 I HA -0.276 3.894 4.170 0.000 0.000 0.243 67 I C 2.336 178.515 176.117 0.103 0.000 1.085 67 I CA 1.433 62.789 61.300 0.092 0.000 1.347 67 I CB -1.803 36.238 38.000 0.069 0.000 1.044 67 I HN 0.079 nan 8.210 nan 0.000 0.408 68 L N 0.812 122.098 121.223 0.105 0.000 2.012 68 L HA -0.174 4.166 4.340 0.000 0.000 0.210 68 L C 2.444 179.393 176.870 0.132 0.000 1.073 68 L CA 1.733 56.638 54.840 0.109 0.000 0.748 68 L CB -0.453 41.687 42.059 0.136 0.000 0.891 68 L HN 0.080 nan 8.230 nan 0.000 0.431 69 I N -0.663 120.014 120.570 0.177 0.000 2.127 69 I HA -0.266 3.904 4.170 0.000 0.000 0.241 69 I C 2.461 178.671 176.117 0.156 0.000 1.075 69 I CA 1.522 62.919 61.300 0.162 0.000 1.334 69 I CB -1.069 37.056 38.000 0.208 0.000 1.040 69 I HN 0.434 nan 8.210 nan 0.000 0.405 70 G N -0.322 108.577 108.800 0.165 0.000 2.422 70 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 70 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 70 G C 1.567 176.543 174.900 0.127 0.000 1.146 70 G CA 0.433 45.633 45.100 0.168 0.000 0.769 70 G HN 0.425 nan 8.290 nan 0.000 0.547 71 Q N -0.375 119.482 119.800 0.094 0.000 2.119 71 Q HA 0.077 4.417 4.340 0.000 0.000 0.201 71 Q C 2.597 178.632 176.000 0.059 0.000 0.972 71 Q CA 0.682 56.521 55.803 0.060 0.000 0.847 71 Q CB -0.114 28.654 28.738 0.051 0.000 0.903 71 Q HN 0.521 nan 8.270 nan 0.000 0.433 72 I N 0.024 120.642 120.570 0.080 0.000 2.252 72 I HA -0.300 3.870 4.170 0.000 0.000 0.245 72 I C 2.506 178.671 176.117 0.080 0.000 1.102 72 I CA 1.229 62.569 61.300 0.067 0.000 1.385 72 I CB -0.509 37.530 38.000 0.064 0.000 1.064 72 I HN 0.372 nan 8.210 nan 0.000 0.414 73 H N 0.716 119.774 119.070 -0.021 0.000 2.353 73 H HA -0.277 4.279 4.556 0.000 0.000 0.298 73 H C 1.850 177.135 175.328 -0.073 0.000 1.103 73 H CA 2.194 58.198 56.048 -0.073 0.000 1.293 73 H CB 0.120 29.864 29.762 -0.030 0.000 1.372 73 H HN 0.294 nan 8.280 nan 0.000 0.501 74 D N -0.140 120.195 120.400 -0.109 0.000 2.123 74 D HA -0.052 4.588 4.640 0.000 0.000 0.200 74 D C 2.348 178.640 176.300 -0.014 0.000 0.976 74 D CA 1.235 55.166 54.000 -0.115 0.000 0.831 74 D CB -0.240 40.512 40.800 -0.081 0.000 0.974 74 D HN 0.498 nan 8.370 nan 0.000 0.469 75 A N 0.492 123.313 122.820 0.000 0.000 1.883 75 A HA -0.169 4.151 4.320 0.000 0.000 0.217 75 A C 2.323 179.915 177.584 0.013 0.000 1.186 75 A CA 1.065 53.110 52.037 0.014 0.000 0.624 75 A CB -0.988 18.023 19.000 0.018 0.000 0.822 75 A HN 0.393 nan 8.150 nan 0.000 0.444 76 L N -1.321 119.896 121.223 -0.009 0.000 1.989 76 L HA -0.246 4.094 4.340 0.000 0.000 0.211 76 L C 2.744 179.609 176.870 -0.007 0.000 1.071 76 L CA 2.020 56.841 54.840 -0.031 0.000 0.749 76 L CB -0.696 41.316 42.059 -0.078 0.000 0.890 76 L HN 0.519 nan 8.230 nan 0.000 0.431 77 H N -0.020 119.070 119.070 0.032 0.000 2.289 77 H HA -0.234 4.322 4.556 0.000 0.000 0.294 77 H C 2.349 177.677 175.328 0.000 0.000 1.095 77 H CA 1.931 57.986 56.048 0.011 0.000 1.256 77 H CB -0.641 29.103 29.762 -0.031 0.000 1.359 77 H HN 0.327 nan 8.280 nan 0.000 0.487 78 L N 0.020 121.316 121.223 0.121 0.000 1.990 78 L HA -0.250 4.090 4.340 0.000 0.000 0.213 78 L C 2.966 179.866 176.870 0.050 0.000 1.072 78 L CA 1.291 56.169 54.840 0.062 0.000 0.755 78 L CB -0.716 41.366 42.059 0.037 0.000 0.889 78 L HN 0.242 nan 8.230 nan 0.000 0.432 79 A N 0.320 123.166 122.820 0.043 0.000 1.892 79 A HA -0.285 4.035 4.320 0.000 0.000 0.218 79 A C 2.023 179.629 177.584 0.037 0.000 1.188 79 A CA 2.389 54.444 52.037 0.031 0.000 0.631 79 A CB -1.051 17.962 19.000 0.022 0.000 0.822 79 A HN 0.573 nan 8.150 nan 0.000 0.447 80 N N -0.352 118.379 118.700 0.052 0.000 2.192 80 N HA -0.186 4.554 4.740 0.000 0.000 0.188 80 N C 1.226 176.766 175.510 0.050 0.000 1.013 80 N CA 1.366 54.450 53.050 0.058 0.000 0.863 80 N CB -0.182 38.363 38.487 0.097 0.000 0.990 80 N HN 0.658 nan 8.380 nan 0.000 0.430 81 E N -0.416 119.814 120.200 0.050 0.000 2.502 81 E HA 0.057 4.407 4.350 0.000 0.000 0.194 81 E C 1.145 177.758 176.600 0.023 0.000 1.062 81 E CA 0.151 56.571 56.400 0.032 0.000 0.867 81 E CB 0.280 29.997 29.700 0.027 0.000 0.888 81 E HN 0.445 nan 8.360 nan 0.000 0.510 82 G N 2.236 111.050 108.800 0.024 0.000 2.205 82 G HA2 -0.359 3.601 3.960 0.000 0.000 0.261 82 G HA3 -0.359 3.601 3.960 0.000 0.000 0.261 82 G C 0.477 175.386 174.900 0.015 0.000 0.980 82 G CA 0.194 45.304 45.100 0.018 0.000 0.632 82 G HN 0.239 nan 8.290 nan 0.000 0.533 83 K N 1.366 121.776 120.400 0.017 0.000 2.978 83 K HA 0.331 4.651 4.320 0.000 0.000 0.261 83 K C 1.985 178.594 176.600 0.015 0.000 1.181 83 K CA 0.082 56.377 56.287 0.014 0.000 1.164 83 K CB 0.080 32.588 32.500 0.014 0.000 1.331 83 K HN 0.289 nan 8.250 nan 0.000 0.266 84 V N 0.898 120.820 119.914 0.014 0.000 2.250 84 V HA -0.384 3.736 4.120 0.000 0.000 0.250 84 V C 2.250 178.351 176.094 0.012 0.000 1.060 84 V CA 1.717 64.025 62.300 0.013 0.000 1.030 84 V CB -0.353 31.476 31.823 0.011 0.000 0.643 84 V HN 0.544 nan 8.190 nan 0.000 0.445 85 K N 0.619 121.025 120.400 0.010 0.000 1.977 85 K HA -0.214 4.106 4.320 0.000 0.000 0.218 85 K C 2.114 178.720 176.600 0.010 0.000 1.051 85 K CA 1.991 58.284 56.287 0.010 0.000 0.953 85 K CB -1.021 31.484 32.500 0.008 0.000 0.727 85 K HN 0.747 nan 8.250 nan 0.000 0.445 86 E N 1.148 121.354 120.200 0.010 0.000 2.171 86 E HA -0.179 4.171 4.350 0.000 0.000 0.197 86 E C 1.969 178.577 176.600 0.013 0.000 0.997 86 E CA 1.346 57.752 56.400 0.010 0.000 0.810 86 E CB -0.552 29.154 29.700 0.009 0.000 0.738 86 E HN 0.288 nan 8.360 nan 0.000 0.467 87 A N 1.512 124.341 122.820 0.015 0.000 1.902 87 A HA -0.243 4.077 4.320 0.000 0.000 0.217 87 A C 2.265 179.858 177.584 0.016 0.000 1.181 87 A CA 1.741 53.788 52.037 0.017 0.000 0.623 87 A CB -0.554 18.457 19.000 0.018 0.000 0.818 87 A HN 0.282 nan 8.150 nan 0.000 0.443 88 Q N -0.780 119.029 119.800 0.014 0.000 2.050 88 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 88 Q C 2.438 178.446 176.000 0.014 0.000 0.980 88 Q CA 1.395 57.206 55.803 0.014 0.000 0.840 88 Q CB -0.398 28.348 28.738 0.013 0.000 0.898 88 Q HN 0.677 nan 8.270 nan 0.000 0.424 89 A N 0.942 123.770 122.820 0.013 0.000 1.978 89 A HA -0.183 4.137 4.320 0.000 0.000 0.220 89 A C 2.223 179.815 177.584 0.013 0.000 1.170 89 A CA 1.657 53.701 52.037 0.012 0.000 0.636 89 A CB -0.719 18.287 19.000 0.010 0.000 0.810 89 A HN 0.424 nan 8.150 nan 0.000 0.448 90 A N -0.235 122.593 122.820 0.014 0.000 1.898 90 A HA 0.221 4.541 4.320 0.000 0.000 0.216 90 A C 2.501 180.096 177.584 0.018 0.000 1.181 90 A CA 1.856 53.902 52.037 0.014 0.000 0.620 90 A CB -0.970 18.038 19.000 0.014 0.000 0.819 90 A HN 1.025 nan 8.150 nan 0.000 0.442 91 A N -0.324 122.507 122.820 0.019 0.000 1.877 91 A HA -0.176 4.144 4.320 0.000 0.000 0.216 91 A C 1.903 179.500 177.584 0.022 0.000 1.186 91 A CA 1.700 53.750 52.037 0.022 0.000 0.620 91 A CB -0.512 18.501 19.000 0.022 0.000 0.822 91 A HN 0.436 nan 8.150 nan 0.000 0.443 92 E N -0.009 120.203 120.200 0.019 0.000 2.219 92 E HA -0.222 4.128 4.350 0.000 0.000 0.198 92 E C 2.059 178.669 176.600 0.017 0.000 0.998 92 E CA 1.436 57.847 56.400 0.018 0.000 0.818 92 E CB -0.274 29.436 29.700 0.016 0.000 0.741 92 E HN 0.812 nan 8.360 nan 0.000 0.477 93 Q N -0.143 119.666 119.800 0.016 0.000 2.331 93 Q HA -0.042 4.298 4.340 0.000 0.000 0.203 93 Q C 1.999 178.008 176.000 0.015 0.000 0.944 93 Q CA 0.385 56.196 55.803 0.014 0.000 0.892 93 Q CB -0.035 28.711 28.738 0.014 0.000 0.983 93 Q HN 0.208 nan 8.270 nan 0.000 0.482 94 L N -1.551 119.683 121.223 0.018 0.000 2.610 94 L HA 0.086 4.426 4.340 0.000 0.000 0.232 94 L C 1.545 178.421 176.870 0.010 0.000 1.149 94 L CA 1.223 56.074 54.840 0.018 0.000 0.872 94 L CB -0.312 41.764 42.059 0.029 0.000 0.992 94 L HN -0.143 nan 8.230 nan 0.000 0.447 95 K N -0.473 119.934 120.400 0.013 0.000 2.296 95 K HA -0.001 4.319 4.320 0.000 0.000 0.200 95 K C 1.915 178.515 176.600 -0.001 0.000 1.048 95 K CA 1.030 57.325 56.287 0.013 0.000 0.966 95 K CB -0.247 32.267 32.500 0.023 0.000 0.754 95 K HN 0.480 nan 8.250 nan 0.000 0.466 96 C N 0.315 119.615 119.300 0.000 0.000 2.425 96 C HA -0.091 4.369 4.460 0.000 0.000 0.277 96 C C 2.552 177.529 174.990 -0.022 0.000 1.280 96 C CA 1.091 60.107 59.018 -0.004 0.000 1.744 96 C CB -0.760 26.982 27.740 0.003 0.000 1.989 96 C HN 0.515 nan 8.230 nan 0.000 0.491 97 T N -0.156 114.382 114.554 -0.026 0.000 2.851 97 T HA -0.124 4.226 4.350 0.000 0.000 0.262 97 T C 1.824 176.448 174.700 -0.126 0.000 1.043 97 T CA 1.637 63.705 62.100 -0.053 0.000 1.140 97 T CB -0.428 68.423 68.868 -0.028 0.000 0.872 97 T HN 0.610 nan 8.240 nan 0.000 0.446 98 C N 2.136 121.360 119.300 -0.127 0.000 2.413 98 C HA -0.103 4.357 4.460 0.000 0.000 0.277 98 C C 2.681 177.415 174.990 -0.425 0.000 1.228 98 C CA 0.595 59.452 59.018 -0.269 0.000 1.731 98 C CB -1.531 26.155 27.740 -0.090 0.000 2.042 98 C HN 0.643 nan 8.230 nan 0.000 0.468 99 N N 1.343 119.955 118.700 -0.146 0.000 2.069 99 N HA -0.152 4.588 4.740 0.000 0.000 0.191 99 N C 1.932 177.402 175.510 -0.066 0.000 1.031 99 N CA 1.347 54.372 53.050 -0.041 0.000 0.852 99 N CB -0.290 38.203 38.487 0.010 0.000 1.018 99 N HN 0.550 nan 8.380 nan 0.000 0.423 100 A N 0.707 123.478 122.820 -0.082 0.000 1.917 100 A HA -0.240 4.080 4.320 0.000 0.000 0.219 100 A C 2.568 180.105 177.584 -0.078 0.000 1.182 100 A CA 1.423 53.420 52.037 -0.065 0.000 0.633 100 A CB -1.257 17.714 19.000 -0.049 0.000 0.819 100 A HN 0.572 nan 8.150 nan 0.000 0.448 101 C N -1.006 118.216 119.300 -0.130 0.000 2.462 101 C HA -0.080 4.380 4.460 0.000 0.000 0.278 101 C C 2.570 177.592 174.990 0.053 0.000 1.253 101 C CA 1.327 60.316 59.018 -0.047 0.000 1.713 101 C CB -1.587 26.039 27.740 -0.191 0.000 2.049 101 C HN 0.764 nan 8.230 nan 0.000 0.477 102 H N -0.418 118.678 119.070 0.042 0.000 2.319 102 H HA -0.237 4.319 4.556 0.000 0.000 0.297 102 H C 2.283 177.605 175.328 -0.010 0.000 1.097 102 H CA 2.009 58.082 56.048 0.040 0.000 1.285 102 H CB -0.277 29.504 29.762 0.032 0.000 1.368 102 H HN 0.584 nan 8.280 nan 0.000 0.495 103 Q N 0.853 120.704 119.800 0.085 0.000 2.364 103 Q HA -0.143 4.197 4.340 0.000 0.000 0.209 103 Q C 2.034 177.978 176.000 -0.094 0.000 0.977 103 Q CA 1.238 57.041 55.803 -0.001 0.000 0.885 103 Q CB 0.220 28.948 28.738 -0.017 0.000 0.941 103 Q HN 0.338 nan 8.270 nan 0.000 0.464 104 K N -1.501 118.786 120.400 -0.188 0.000 2.313 104 K HA 0.005 4.325 4.320 0.000 0.000 0.197 104 K C 0.337 176.532 176.600 -0.675 0.000 1.061 104 K CA 0.418 56.411 56.287 -0.490 0.000 0.980 104 K CB 0.463 32.531 32.500 -0.721 0.000 0.888 104 K HN 0.226 nan 8.250 nan 0.000 0.502 105 Y N -0.082 120.252 120.300 0.058 0.000 2.563 105 Y HA 0.282 4.832 4.550 0.000 0.000 0.250 105 Y C 0.712 176.633 175.900 0.036 0.000 1.126 105 Y CA -0.825 57.290 58.100 0.026 0.000 1.231 105 Y CB 0.777 39.257 38.460 0.033 0.000 1.288 105 Y HN -0.122 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.605 120.500 0.175 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.174 56.100 0.123 0.000 0.921 106 R CB 0.000 30.361 30.300 0.102 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535