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 3hni_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKTTCNA 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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 0.243 120.642 120.400 -0.002 0.000 2.433 2 D HA 0.403 5.043 4.640 -0.000 0.000 0.255 2 D C 1.220 177.526 176.300 0.011 0.000 1.226 2 D CA -0.545 53.457 54.000 0.002 0.000 1.015 2 D CB 0.381 41.183 40.800 0.005 0.000 1.091 2 D HN 0.383 nan 8.370 nan 0.000 0.527 3 L N -0.525 120.713 121.223 0.025 0.000 2.012 3 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 3 L C 2.201 179.111 176.870 0.066 0.000 1.073 3 L CA 1.683 56.557 54.840 0.057 0.000 0.748 3 L CB -0.335 41.779 42.059 0.091 0.000 0.891 3 L HN 0.514 nan 8.230 nan 0.000 0.431 4 E N -0.327 119.903 120.200 0.050 0.000 2.058 4 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 4 E C 1.785 178.408 176.600 0.038 0.000 0.997 4 E CA 1.444 57.871 56.400 0.044 0.000 0.801 4 E CB -0.100 29.617 29.700 0.028 0.000 0.746 4 E HN 0.542 nan 8.360 nan 0.000 0.450 5 D N 0.626 121.042 120.400 0.026 0.000 2.106 5 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 5 D C 1.707 178.022 176.300 0.025 0.000 0.997 5 D CA 0.964 54.976 54.000 0.020 0.000 0.834 5 D CB -0.227 40.579 40.800 0.011 0.000 0.956 5 D HN 0.116 nan 8.370 nan 0.000 0.448 6 N N 0.315 119.029 118.700 0.024 0.000 2.149 6 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 6 N C 1.875 177.420 175.510 0.058 0.000 1.019 6 N CA 0.828 53.892 53.050 0.023 0.000 0.857 6 N CB -0.278 38.204 38.487 -0.008 0.000 0.997 6 N HN 0.274 nan 8.380 nan 0.000 0.426 7 M N 0.569 120.219 119.600 0.083 0.000 2.200 7 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 7 M C 1.892 178.241 176.300 0.081 0.000 1.066 7 M CA 1.062 56.431 55.300 0.115 0.000 1.127 7 M CB -0.866 31.815 32.600 0.135 0.000 1.379 7 M HN 0.023 nan 8.290 nan 0.000 0.420 8 E N 0.116 120.349 120.200 0.054 0.000 2.106 8 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 8 E C 1.841 178.464 176.600 0.038 0.000 0.984 8 E CA 1.586 58.010 56.400 0.040 0.000 0.806 8 E CB -0.100 29.616 29.700 0.027 0.000 0.750 8 E HN 0.388 nan 8.360 nan 0.000 0.458 9 T N 1.026 115.602 114.554 0.036 0.000 2.665 9 T HA -0.184 4.165 4.350 -0.000 0.000 0.268 9 T C 1.573 176.297 174.700 0.041 0.000 1.035 9 T CA 1.182 63.301 62.100 0.032 0.000 1.151 9 T CB -0.304 68.579 68.868 0.024 0.000 0.862 9 T HN 0.048 nan 8.240 nan 0.000 0.438 10 L N 1.682 122.939 121.223 0.057 0.000 2.012 10 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 10 L C 2.331 179.241 176.870 0.065 0.000 1.073 10 L CA 1.668 56.550 54.840 0.070 0.000 0.748 10 L CB -1.380 40.742 42.059 0.104 0.000 0.891 10 L HN 0.278 nan 8.230 nan 0.000 0.431 11 N N -0.584 118.156 118.700 0.066 0.000 2.058 11 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 11 N C 1.483 177.018 175.510 0.042 0.000 1.037 11 N CA 1.591 54.676 53.050 0.057 0.000 0.848 11 N CB -0.049 38.468 38.487 0.051 0.000 1.021 11 N HN 0.276 nan 8.380 nan 0.000 0.422 12 D N -0.342 120.079 120.400 0.035 0.000 2.117 12 D HA -0.108 4.531 4.640 -0.000 0.000 0.197 12 D C 1.322 177.637 176.300 0.026 0.000 0.987 12 D CA 1.106 55.122 54.000 0.027 0.000 0.829 12 D CB -0.600 40.213 40.800 0.022 0.000 0.961 12 D HN 0.424 nan 8.370 nan 0.000 0.460 13 N N -0.174 118.543 118.700 0.029 0.000 2.409 13 N HA -0.030 4.710 4.740 -0.000 0.000 0.179 13 N C 1.544 177.070 175.510 0.028 0.000 1.032 13 N CA -0.013 53.053 53.050 0.026 0.000 0.898 13 N CB 0.009 38.512 38.487 0.025 0.000 0.971 13 N HN 0.005 nan 8.380 nan 0.000 0.441 14 L N 1.781 123.024 121.223 0.034 0.000 2.046 14 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 14 L C 1.785 178.672 176.870 0.028 0.000 1.077 14 L CA 1.720 56.581 54.840 0.034 0.000 0.747 14 L CB -0.349 41.735 42.059 0.043 0.000 0.896 14 L HN 0.174 nan 8.230 nan 0.000 0.432 15 K N -2.054 118.362 120.400 0.026 0.000 2.155 15 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 15 K C 1.853 178.464 176.600 0.018 0.000 1.052 15 K CA 1.355 57.655 56.287 0.022 0.000 0.948 15 K CB -0.834 31.678 32.500 0.021 0.000 0.728 15 K HN 0.192 nan 8.250 nan 0.000 0.448 16 V N 2.288 122.213 119.914 0.018 0.000 2.332 16 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 16 V C 2.310 178.413 176.094 0.015 0.000 1.055 16 V CA 1.691 64.001 62.300 0.016 0.000 1.038 16 V CB -0.428 31.404 31.823 0.016 0.000 0.651 16 V HN 0.292 nan 8.190 nan 0.000 0.450 17 I N -0.347 120.234 120.570 0.018 0.000 2.252 17 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 17 I C 2.597 178.724 176.117 0.016 0.000 1.102 17 I CA 1.799 63.109 61.300 0.017 0.000 1.385 17 I CB -0.319 37.693 38.000 0.020 0.000 1.064 17 I HN 0.395 nan 8.210 nan 0.000 0.414 18 E N 1.253 121.462 120.200 0.017 0.000 2.077 18 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 18 E C 1.858 178.465 176.600 0.013 0.000 0.989 18 E CA 1.351 57.761 56.400 0.015 0.000 0.800 18 E CB 0.161 29.871 29.700 0.016 0.000 0.746 18 E HN 0.294 nan 8.360 nan 0.000 0.452 19 K N 0.349 120.756 120.400 0.013 0.000 2.418 19 K HA 0.159 4.479 4.320 -0.000 0.000 0.195 19 K C 0.235 176.841 176.600 0.010 0.000 1.035 19 K CA 0.392 56.685 56.287 0.011 0.000 1.003 19 K CB 0.427 32.933 32.500 0.011 0.000 0.793 19 K HN 0.119 nan 8.250 nan 0.000 0.494 20 A N 1.260 124.086 122.820 0.011 0.000 2.483 20 A HA -0.008 4.312 4.320 -0.000 0.000 0.238 20 A C 0.156 177.745 177.584 0.009 0.000 1.070 20 A CA 0.214 52.257 52.037 0.010 0.000 0.770 20 A CB 0.186 19.193 19.000 0.011 0.000 1.008 20 A HN 0.184 nan 8.150 nan 0.000 0.497 21 D N -0.275 120.131 120.400 0.008 0.000 2.423 21 D HA 0.097 4.737 4.640 -0.000 0.000 0.208 21 D C -0.038 176.266 176.300 0.008 0.000 1.068 21 D CA 0.777 54.782 54.000 0.008 0.000 0.860 21 D CB 0.154 40.959 40.800 0.007 0.000 0.992 21 D HN 0.797 nan 8.370 nan 0.000 0.504 22 N N -1.285 117.420 118.700 0.008 0.000 2.647 22 N HA 0.463 5.203 4.740 -0.000 0.000 0.266 22 N C 0.328 175.844 175.510 0.010 0.000 1.373 22 N CA -0.628 52.427 53.050 0.008 0.000 0.807 22 N CB 1.197 39.689 38.487 0.008 0.000 1.513 22 N HN -0.233 nan 8.380 nan 0.000 0.505 23 A N -0.099 122.727 122.820 0.010 0.000 1.968 23 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 23 A C 2.089 179.679 177.584 0.011 0.000 1.169 23 A CA 1.630 53.674 52.037 0.011 0.000 0.638 23 A CB -1.450 17.558 19.000 0.013 0.000 0.812 23 A HN 0.846 nan 8.150 nan 0.000 0.446 24 A N -0.343 122.483 122.820 0.009 0.000 1.908 24 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 24 A C 2.114 179.702 177.584 0.008 0.000 1.181 24 A CA 1.827 53.868 52.037 0.008 0.000 0.627 24 A CB -0.592 18.412 19.000 0.007 0.000 0.818 24 A HN 0.645 nan 8.150 nan 0.000 0.445 25 Q N -0.660 119.145 119.800 0.008 0.000 2.084 25 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 25 Q C 2.147 178.153 176.000 0.010 0.000 0.978 25 Q CA 1.647 57.455 55.803 0.009 0.000 0.844 25 Q CB -0.317 28.426 28.738 0.009 0.000 0.898 25 Q HN 0.510 nan 8.270 nan 0.000 0.426 26 V N 1.137 121.057 119.914 0.011 0.000 2.307 26 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 26 V C 1.997 178.097 176.094 0.011 0.000 1.045 26 V CA 1.771 64.078 62.300 0.012 0.000 1.024 26 V CB -0.478 31.353 31.823 0.013 0.000 0.651 26 V HN 0.283 nan 8.190 nan 0.000 0.449 27 K N 0.204 120.609 120.400 0.009 0.000 2.020 27 K HA -0.299 4.020 4.320 -0.000 0.000 0.212 27 K C 1.995 178.598 176.600 0.004 0.000 1.050 27 K CA 2.318 58.608 56.287 0.006 0.000 0.929 27 K CB -0.429 32.074 32.500 0.006 0.000 0.714 27 K HN 0.534 nan 8.250 nan 0.000 0.443 28 D N 0.098 120.502 120.400 0.006 0.000 2.123 28 D HA -0.152 4.487 4.640 -0.000 0.000 0.196 28 D C 1.753 178.058 176.300 0.007 0.000 0.992 28 D CA 1.486 55.489 54.000 0.005 0.000 0.833 28 D CB 0.017 40.820 40.800 0.006 0.000 0.954 28 D HN 0.245 nan 8.370 nan 0.000 0.455 29 A N -0.202 122.624 122.820 0.010 0.000 1.930 29 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 29 A C 2.346 179.940 177.584 0.016 0.000 1.175 29 A CA 0.976 53.021 52.037 0.014 0.000 0.627 29 A CB -0.739 18.270 19.000 0.016 0.000 0.815 29 A HN 0.354 nan 8.150 nan 0.000 0.443 30 L N -0.632 120.599 121.223 0.015 0.000 2.056 30 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 30 L C 2.768 179.646 176.870 0.012 0.000 1.078 30 L CA 1.652 56.502 54.840 0.017 0.000 0.749 30 L CB -1.009 41.058 42.059 0.014 0.000 0.901 30 L HN 0.330 nan 8.230 nan 0.000 0.433 31 T N -0.344 114.212 114.554 0.004 0.000 2.665 31 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 31 T C 1.943 176.644 174.700 0.002 0.000 1.035 31 T CA 1.671 63.770 62.100 -0.001 0.000 1.151 31 T CB -0.185 68.681 68.868 -0.005 0.000 0.862 31 T HN 0.227 nan 8.240 nan 0.000 0.438 32 K N 0.394 120.798 120.400 0.006 0.000 2.097 32 K HA 0.111 4.431 4.320 -0.000 0.000 0.205 32 K C 2.397 179.005 176.600 0.014 0.000 1.050 32 K CA 1.084 57.375 56.287 0.008 0.000 0.938 32 K CB -0.215 32.291 32.500 0.010 0.000 0.718 32 K HN 0.311 nan 8.250 nan 0.000 0.442 33 M N -0.055 119.558 119.600 0.022 0.000 2.117 33 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 33 M C 2.326 178.646 176.300 0.033 0.000 1.065 33 M CA 1.690 57.010 55.300 0.033 0.000 1.114 33 M CB -0.310 32.315 32.600 0.042 0.000 1.361 33 M HN 0.238 nan 8.290 nan 0.000 0.408 34 A N 0.407 123.243 122.820 0.026 0.000 1.883 34 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 34 A C 2.350 179.937 177.584 0.006 0.000 1.186 34 A CA 2.135 54.186 52.037 0.023 0.000 0.624 34 A CB -1.042 17.964 19.000 0.010 0.000 0.822 34 A HN 0.520 nan 8.150 nan 0.000 0.444 35 A N -0.354 122.464 122.820 -0.004 0.000 1.902 35 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 35 A C 2.505 180.076 177.584 -0.021 0.000 1.181 35 A CA 2.070 54.098 52.037 -0.015 0.000 0.623 35 A CB -0.983 18.008 19.000 -0.013 0.000 0.818 35 A HN 1.071 nan 8.150 nan 0.000 0.443 36 A N -0.154 122.659 122.820 -0.011 0.000 1.898 36 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 36 A C 2.498 180.050 177.584 -0.055 0.000 1.181 36 A CA 2.026 54.052 52.037 -0.018 0.000 0.620 36 A CB -0.973 18.032 19.000 0.009 0.000 0.819 36 A HN 1.004 nan 8.150 nan 0.000 0.442 37 A N -0.091 122.712 122.820 -0.028 0.000 1.873 37 A HA 0.183 4.503 4.320 -0.000 0.000 0.215 37 A C 2.519 180.020 177.584 -0.139 0.000 1.186 37 A CA 2.046 54.047 52.037 -0.061 0.000 0.616 37 A CB -1.072 17.980 19.000 0.087 0.000 0.823 37 A HN 1.063 nan 8.150 nan 0.000 0.442 38 A N -0.196 122.596 122.820 -0.047 0.000 1.908 38 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 38 A C 1.875 179.424 177.584 -0.058 0.000 1.181 38 A CA 2.239 54.253 52.037 -0.039 0.000 0.627 38 A CB -0.639 18.335 19.000 -0.044 0.000 0.818 38 A HN 0.499 nan 8.150 nan 0.000 0.445 39 D N -0.433 119.918 120.400 -0.080 0.000 2.224 39 D HA 0.074 4.714 4.640 -0.000 0.000 0.205 39 D C 1.897 178.124 176.300 -0.122 0.000 0.965 39 D CA 1.161 55.117 54.000 -0.073 0.000 0.852 39 D CB -0.170 40.596 40.800 -0.055 0.000 0.947 39 D HN 0.331 nan 8.370 nan 0.000 0.494 40 A N -0.814 121.846 122.820 -0.267 0.000 2.119 40 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 40 A C 1.982 179.219 177.584 -0.578 0.000 1.153 40 A CA 0.546 52.299 52.037 -0.473 0.000 0.692 40 A CB -1.221 17.298 19.000 -0.802 0.000 0.799 40 A HN 0.431 nan 8.150 nan 0.000 0.458 41 W N 1.662 122.598 121.300 -0.606 0.000 2.305 41 W HA -0.305 4.355 4.660 -0.000 0.000 0.308 41 W C 2.568 178.956 176.519 -0.218 0.000 1.226 41 W CA 2.775 59.857 57.345 -0.438 0.000 1.253 41 W CB -0.036 29.242 29.460 -0.303 0.000 1.146 41 W HN 0.463 nan 8.180 nan 0.000 0.507 42 S N -0.979 114.763 115.700 0.069 0.000 2.593 42 S HA 0.410 4.880 4.470 -0.000 0.000 0.217 42 S C 0.759 175.357 174.600 -0.004 0.000 0.966 42 S CA 0.032 58.270 58.200 0.064 0.000 0.914 42 S CB -0.587 62.658 63.200 0.075 0.000 0.776 42 S HN 0.187 nan 8.310 nan 0.000 0.523 43 A N 1.471 124.284 122.820 -0.012 0.000 2.351 43 A HA 0.573 4.893 4.320 -0.000 0.000 0.257 43 A C 0.207 177.799 177.584 0.012 0.000 1.087 43 A CA -0.258 51.791 52.037 0.020 0.000 0.798 43 A CB 0.208 19.243 19.000 0.059 0.000 1.033 43 A HN 0.300 nan 8.150 nan 0.000 0.488 44 T N 4.616 119.131 114.554 -0.065 0.000 2.756 44 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 44 T C -2.488 172.078 174.700 -0.222 0.000 0.985 44 T CA -0.750 61.240 62.100 -0.183 0.000 0.955 44 T CB 0.996 69.781 68.868 -0.138 0.000 0.930 44 T HN 0.586 nan 8.240 nan 0.000 0.451 45 P HA 0.245 nan 4.420 nan 0.000 0.271 45 P C -2.239 174.936 177.300 -0.208 0.000 1.218 45 P CA -1.609 61.291 63.100 -0.333 0.000 0.780 45 P CB 0.640 31.959 31.700 -0.635 0.000 0.901 46 P HA -0.171 nan 4.420 nan 0.000 0.216 46 P C 1.185 178.445 177.300 -0.068 0.000 1.150 46 P CA 1.784 64.843 63.100 -0.069 0.000 0.843 46 P CB -0.022 31.657 31.700 -0.034 0.000 0.787 47 K N -1.009 119.353 120.400 -0.063 0.000 2.365 47 K HA 0.070 4.390 4.320 -0.000 0.000 0.199 47 K C 1.394 177.962 176.600 -0.052 0.000 1.045 47 K CA 0.744 57.010 56.287 -0.035 0.000 0.962 47 K CB -0.435 32.072 32.500 0.013 0.000 0.759 47 K HN 0.307 nan 8.250 nan 0.000 0.469 48 L N 0.086 121.233 121.223 -0.127 0.000 3.014 48 L HA 0.180 4.520 4.340 -0.000 0.000 0.263 48 L C 1.206 177.998 176.870 -0.129 0.000 1.207 48 L CA -0.094 54.663 54.840 -0.138 0.000 1.017 48 L CB 0.240 42.152 42.059 -0.245 0.000 1.360 48 L HN 0.036 nan 8.230 nan 0.000 0.560 49 E N 1.055 121.193 120.200 -0.103 0.000 2.153 49 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 49 E C 1.337 177.902 176.600 -0.058 0.000 0.988 49 E CA 1.652 58.003 56.400 -0.081 0.000 0.811 49 E CB 0.096 29.758 29.700 -0.063 0.000 0.746 49 E HN 0.586 nan 8.360 nan 0.000 0.466 50 D N 0.298 120.670 120.400 -0.046 0.000 2.348 50 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 50 D C 0.333 176.617 176.300 -0.028 0.000 0.970 50 D CA 0.633 54.615 54.000 -0.031 0.000 0.889 50 D CB 0.101 40.888 40.800 -0.022 0.000 0.912 50 D HN -0.164 nan 8.370 nan 0.000 0.524 51 K N 0.546 120.922 120.400 -0.039 0.000 2.098 51 K HA 0.272 4.591 4.320 -0.000 0.000 0.261 51 K C 0.015 176.595 176.600 -0.033 0.000 0.987 51 K CA -0.650 55.619 56.287 -0.030 0.000 0.916 51 K CB 1.519 33.998 32.500 -0.035 0.000 1.039 51 K HN 0.046 nan 8.250 nan 0.000 0.455 52 S N 2.070 117.762 115.700 -0.014 0.000 2.558 52 S HA 0.043 4.513 4.470 -0.000 0.000 0.288 52 S C -1.523 173.061 174.600 -0.026 0.000 1.318 52 S CA -0.916 57.279 58.200 -0.009 0.000 1.056 52 S CB 0.302 63.511 63.200 0.014 0.000 0.853 52 S HN 0.247 nan 8.310 nan 0.000 0.505 53 P HA -0.042 nan 4.420 nan 0.000 0.220 53 P C -0.169 177.087 177.300 -0.074 0.000 1.144 53 P CA 1.169 64.235 63.100 -0.058 0.000 0.800 53 P CB 0.064 31.744 31.700 -0.034 0.000 0.772 54 D N -1.488 118.912 120.400 -0.000 0.000 2.788 54 D HA 0.086 4.726 4.640 -0.000 0.000 0.289 54 D C 0.054 176.474 176.300 0.200 0.000 1.340 54 D CA 0.089 54.141 54.000 0.086 0.000 0.831 54 D CB 0.266 41.177 40.800 0.186 0.000 1.103 54 D HN 0.172 nan 8.370 nan 0.000 0.476 55 S N 0.021 115.787 115.700 0.110 0.000 2.603 55 S HA 0.248 4.718 4.470 -0.000 0.000 0.268 55 S C -1.605 173.123 174.600 0.213 0.000 1.317 55 S CA -0.899 57.375 58.200 0.123 0.000 1.012 55 S CB 1.749 64.978 63.200 0.049 0.000 0.926 55 S HN -0.190 nan 8.310 nan 0.000 0.539 56 P HA -0.162 nan 4.420 nan 0.000 0.216 56 P C 1.044 178.432 177.300 0.147 0.000 1.154 56 P CA 1.497 64.682 63.100 0.141 0.000 0.865 56 P CB -0.025 31.725 31.700 0.083 0.000 0.789 57 E N -1.607 118.660 120.200 0.112 0.000 2.077 57 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 57 E C 1.998 178.615 176.600 0.029 0.000 0.989 57 E CA 1.173 57.646 56.400 0.121 0.000 0.800 57 E CB -0.695 29.072 29.700 0.111 0.000 0.746 57 E HN 0.155 nan 8.360 nan 0.000 0.452 58 M N -0.042 119.540 119.600 -0.030 0.000 2.254 58 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 58 M C 1.880 178.072 176.300 -0.180 0.000 1.066 58 M CA 1.427 56.641 55.300 -0.144 0.000 1.123 58 M CB -0.690 31.792 32.600 -0.198 0.000 1.388 58 M HN 0.258 nan 8.290 nan 0.000 0.425 59 H N -0.974 118.071 119.070 -0.041 0.000 2.357 59 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 59 H C 1.538 176.859 175.328 -0.011 0.000 1.082 59 H CA 1.742 57.771 56.048 -0.032 0.000 1.342 59 H CB -0.189 29.601 29.762 0.046 0.000 1.389 59 H HN 0.387 nan 8.280 nan 0.000 0.511 60 D N 0.138 120.619 120.400 0.135 0.000 2.144 60 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 60 D C 2.081 178.387 176.300 0.011 0.000 0.978 60 D CA 0.343 54.420 54.000 0.128 0.000 0.833 60 D CB -0.191 40.730 40.800 0.201 0.000 0.961 60 D HN 0.086 nan 8.370 nan 0.000 0.470 61 F N 1.537 121.241 119.950 -0.409 0.000 2.043 61 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 61 F C 2.191 177.680 175.800 -0.518 0.000 1.121 61 F CA 1.662 59.208 58.000 -0.757 0.000 1.199 61 F CB -0.265 38.215 39.000 -0.867 0.000 0.968 61 F HN -0.148 nan 8.300 nan 0.000 0.478 62 R N -0.966 119.207 120.500 -0.546 0.000 2.193 62 R HA -0.191 4.149 4.340 -0.000 0.000 0.229 62 R C 2.407 178.350 176.300 -0.594 0.000 1.110 62 R CA 1.070 56.673 56.100 -0.830 0.000 0.988 62 R CB -0.871 28.645 30.300 -1.306 0.000 0.871 62 R HN 0.502 nan 8.270 nan 0.000 0.458 63 H N 0.342 119.214 119.070 -0.330 0.000 2.352 63 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 63 H C 1.911 177.237 175.328 -0.003 0.000 1.097 63 H CA 1.838 57.898 56.048 0.020 0.000 1.311 63 H CB -0.028 29.829 29.762 0.158 0.000 1.377 63 H HN 0.288 nan 8.280 nan 0.000 0.504 64 G N -0.325 108.404 108.800 -0.118 0.000 2.442 64 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 64 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 64 G C 1.649 176.351 174.900 -0.330 0.000 1.141 64 G CA 0.623 45.573 45.100 -0.250 0.000 0.763 64 G HN 0.395 nan 8.290 nan 0.000 0.554 65 F N -0.894 118.885 119.950 -0.285 0.000 2.186 65 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 65 F C 2.561 178.398 175.800 0.062 0.000 1.090 65 F CA 0.290 58.184 58.000 -0.177 0.000 1.307 65 F CB -0.075 38.732 39.000 -0.323 0.000 1.019 65 F HN 0.068 nan 8.300 nan 0.000 0.489 66 W N 0.844 122.242 121.300 0.163 0.000 2.335 66 W HA -0.174 4.486 4.660 0.000 0.000 0.311 66 W C 2.300 178.812 176.519 -0.012 0.000 1.213 66 W CA 1.191 58.583 57.345 0.078 0.000 1.274 66 W CB -1.209 28.218 29.460 -0.055 0.000 1.148 66 W HN 0.072 nan 8.180 nan 0.000 0.498 67 I N -0.492 120.161 120.570 0.139 0.000 2.179 67 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 67 I C 2.444 178.618 176.117 0.095 0.000 1.088 67 I CA 1.060 62.409 61.300 0.081 0.000 1.357 67 I CB -0.952 37.082 38.000 0.056 0.000 1.051 67 I HN -0.148 nan 8.210 nan 0.000 0.409 68 L N 0.813 122.090 121.223 0.091 0.000 2.017 68 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 68 L C 2.338 179.290 176.870 0.138 0.000 1.073 68 L CA 1.871 56.771 54.840 0.099 0.000 0.745 68 L CB -0.352 41.773 42.059 0.109 0.000 0.894 68 L HN 0.120 nan 8.230 nan 0.000 0.432 69 I N -0.910 119.774 120.570 0.189 0.000 2.226 69 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 69 I C 2.488 178.710 176.117 0.175 0.000 1.100 69 I CA 1.288 62.696 61.300 0.180 0.000 1.374 69 I CB -1.121 37.009 38.000 0.217 0.000 1.057 69 I HN 0.411 nan 8.210 nan 0.000 0.413 70 G N 0.148 109.055 108.800 0.178 0.000 2.469 70 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 70 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 70 G C 1.571 176.552 174.900 0.136 0.000 1.150 70 G CA 0.676 45.881 45.100 0.175 0.000 0.763 70 G HN 0.427 nan 8.290 nan 0.000 0.561 71 Q N -0.317 119.541 119.800 0.097 0.000 2.079 71 Q HA 0.058 4.398 4.340 -0.000 0.000 0.200 71 Q C 2.636 178.672 176.000 0.060 0.000 0.974 71 Q CA 0.839 56.679 55.803 0.061 0.000 0.840 71 Q CB -0.159 28.609 28.738 0.049 0.000 0.898 71 Q HN 0.529 nan 8.270 nan 0.000 0.430 72 I N 0.300 120.920 120.570 0.084 0.000 2.163 72 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 72 I C 2.517 178.687 176.117 0.088 0.000 1.085 72 I CA 1.428 62.773 61.300 0.075 0.000 1.347 72 I CB -0.375 37.671 38.000 0.077 0.000 1.044 72 I HN 0.298 nan 8.210 nan 0.000 0.408 73 H N 1.025 120.097 119.070 0.003 0.000 2.289 73 H HA -0.287 4.269 4.556 -0.000 0.000 0.294 73 H C 1.776 177.095 175.328 -0.014 0.000 1.095 73 H CA 2.473 58.504 56.048 -0.030 0.000 1.256 73 H CB -0.543 29.223 29.762 0.007 0.000 1.359 73 H HN 0.381 nan 8.280 nan 0.000 0.487 74 D N -0.558 119.744 120.400 -0.164 0.000 2.117 74 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 74 D C 2.275 178.560 176.300 -0.025 0.000 0.982 74 D CA 1.580 55.486 54.000 -0.156 0.000 0.828 74 D CB -0.438 40.293 40.800 -0.115 0.000 0.967 74 D HN 0.507 nan 8.370 nan 0.000 0.464 75 A N 0.054 122.871 122.820 -0.005 0.000 1.933 75 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 75 A C 2.069 179.661 177.584 0.013 0.000 1.175 75 A CA 1.075 53.119 52.037 0.012 0.000 0.628 75 A CB -0.799 18.212 19.000 0.018 0.000 0.814 75 A HN 0.381 nan 8.150 nan 0.000 0.444 76 L N -0.684 120.535 121.223 -0.007 0.000 2.046 76 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 76 L C 2.316 179.174 176.870 -0.021 0.000 1.077 76 L CA 2.055 56.878 54.840 -0.028 0.000 0.747 76 L CB -0.924 41.100 42.059 -0.059 0.000 0.896 76 L HN 0.502 nan 8.230 nan 0.000 0.432 77 H N -0.403 118.672 119.070 0.009 0.000 2.319 77 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 77 H C 2.350 177.672 175.328 -0.010 0.000 1.092 77 H CA 2.138 58.183 56.048 -0.005 0.000 1.302 77 H CB -0.373 29.361 29.762 -0.046 0.000 1.373 77 H HN 0.333 nan 8.280 nan 0.000 0.497 78 L N -0.015 121.274 121.223 0.111 0.000 2.012 78 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 78 L C 2.933 179.829 176.870 0.043 0.000 1.073 78 L CA 1.132 56.006 54.840 0.056 0.000 0.748 78 L CB -0.593 41.485 42.059 0.032 0.000 0.891 78 L HN 0.219 nan 8.230 nan 0.000 0.431 79 A N 0.226 123.068 122.820 0.036 0.000 1.902 79 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 79 A C 2.016 179.618 177.584 0.031 0.000 1.181 79 A CA 2.176 54.229 52.037 0.026 0.000 0.623 79 A CB -0.925 18.086 19.000 0.018 0.000 0.818 79 A HN 0.542 nan 8.150 nan 0.000 0.443 80 N N -0.446 118.280 118.700 0.042 0.000 2.137 80 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 80 N C 1.392 176.931 175.510 0.048 0.000 1.017 80 N CA 1.399 54.478 53.050 0.050 0.000 0.859 80 N CB -0.182 38.353 38.487 0.081 0.000 1.002 80 N HN 0.631 nan 8.380 nan 0.000 0.428 81 E N -0.346 119.885 120.200 0.051 0.000 2.511 81 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 81 E C 0.939 177.553 176.600 0.023 0.000 1.066 81 E CA 0.163 56.583 56.400 0.034 0.000 0.871 81 E CB 0.189 29.907 29.700 0.030 0.000 0.863 81 E HN 0.467 nan 8.360 nan 0.000 0.520 82 G N 2.075 110.888 108.800 0.023 0.000 2.143 82 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.249 82 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.249 82 G C 0.118 175.027 174.900 0.014 0.000 0.981 82 G CA 0.009 45.119 45.100 0.017 0.000 0.665 82 G HN 0.187 nan 8.290 nan 0.000 0.528 83 K N 1.070 121.480 120.400 0.016 0.000 2.333 83 K HA 0.465 4.785 4.320 -0.000 0.000 0.241 83 K C 1.701 178.309 176.600 0.014 0.000 1.193 83 K CA -0.303 55.992 56.287 0.013 0.000 1.142 83 K CB 1.017 33.525 32.500 0.013 0.000 1.731 83 K HN 0.141 nan 8.250 nan 0.000 0.344 84 V N 1.700 121.621 119.914 0.012 0.000 2.233 84 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 84 V C 2.162 178.263 176.094 0.011 0.000 1.050 84 V CA 1.712 64.019 62.300 0.012 0.000 1.010 84 V CB -0.265 31.564 31.823 0.010 0.000 0.637 84 V HN 0.604 nan 8.190 nan 0.000 0.444 85 K N 0.081 120.487 120.400 0.010 0.000 2.063 85 K HA -0.206 4.113 4.320 -0.000 0.000 0.208 85 K C 2.173 178.779 176.600 0.009 0.000 1.048 85 K CA 1.768 58.060 56.287 0.009 0.000 0.928 85 K CB -0.249 32.256 32.500 0.008 0.000 0.713 85 K HN 0.671 nan 8.250 nan 0.000 0.442 86 E N 0.534 120.740 120.200 0.009 0.000 2.152 86 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 86 E C 1.924 178.530 176.600 0.011 0.000 0.983 86 E CA 1.155 57.560 56.400 0.009 0.000 0.818 86 E CB -0.234 29.470 29.700 0.007 0.000 0.758 86 E HN 0.273 nan 8.360 nan 0.000 0.467 87 A N 1.688 124.516 122.820 0.013 0.000 1.898 87 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 87 A C 2.254 179.847 177.584 0.015 0.000 1.181 87 A CA 1.426 53.472 52.037 0.015 0.000 0.620 87 A CB -0.503 18.507 19.000 0.017 0.000 0.819 87 A HN 0.227 nan 8.150 nan 0.000 0.442 88 Q N -0.611 119.197 119.800 0.014 0.000 2.124 88 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 88 Q C 2.409 178.418 176.000 0.014 0.000 0.977 88 Q CA 1.427 57.238 55.803 0.014 0.000 0.850 88 Q CB -0.368 28.378 28.738 0.013 0.000 0.901 88 Q HN 0.697 nan 8.270 nan 0.000 0.429 89 A N 0.976 123.803 122.820 0.012 0.000 1.873 89 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 89 A C 2.302 179.894 177.584 0.013 0.000 1.186 89 A CA 1.442 53.486 52.037 0.012 0.000 0.616 89 A CB -0.786 18.220 19.000 0.010 0.000 0.823 89 A HN 0.394 nan 8.150 nan 0.000 0.442 90 A N -0.079 122.749 122.820 0.013 0.000 1.940 90 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 90 A C 2.460 180.054 177.584 0.018 0.000 1.176 90 A CA 2.132 54.178 52.037 0.014 0.000 0.631 90 A CB -0.920 18.088 19.000 0.012 0.000 0.814 90 A HN 1.030 nan 8.150 nan 0.000 0.446 91 A N -0.722 122.109 122.820 0.019 0.000 1.898 91 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 91 A C 2.012 179.609 177.584 0.023 0.000 1.181 91 A CA 1.596 53.647 52.037 0.023 0.000 0.620 91 A CB -0.438 18.575 19.000 0.023 0.000 0.819 91 A HN 0.451 nan 8.150 nan 0.000 0.442 92 E N 0.041 120.253 120.200 0.020 0.000 2.085 92 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 92 E C 2.220 178.832 176.600 0.019 0.000 0.994 92 E CA 1.617 58.029 56.400 0.019 0.000 0.801 92 E CB -0.296 29.414 29.700 0.016 0.000 0.743 92 E HN 0.798 nan 8.360 nan 0.000 0.453 93 Q N 0.093 119.903 119.800 0.017 0.000 2.119 93 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 93 Q C 2.484 178.493 176.000 0.016 0.000 0.972 93 Q CA 0.582 56.394 55.803 0.015 0.000 0.847 93 Q CB -0.109 28.637 28.738 0.013 0.000 0.903 93 Q HN 0.250 nan 8.270 nan 0.000 0.433 94 L N 0.974 122.209 121.223 0.019 0.000 2.129 94 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 94 L C 2.193 179.071 176.870 0.012 0.000 1.087 94 L CA 1.286 56.137 54.840 0.019 0.000 0.757 94 L CB -0.314 41.762 42.059 0.028 0.000 0.896 94 L HN 0.206 nan 8.230 nan 0.000 0.434 95 K N -0.752 119.659 120.400 0.018 0.000 2.160 95 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 95 K C 1.959 178.562 176.600 0.006 0.000 1.047 95 K CA 1.803 58.102 56.287 0.021 0.000 0.930 95 K CB -0.282 32.236 32.500 0.030 0.000 0.720 95 K HN 0.364 nan 8.250 nan 0.000 0.450 96 T N 0.626 115.182 114.554 0.003 0.000 2.720 96 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 96 T C 1.866 176.550 174.700 -0.027 0.000 1.037 96 T CA 1.924 64.022 62.100 -0.004 0.000 1.144 96 T CB -0.403 68.467 68.868 0.003 0.000 0.864 96 T HN 0.325 nan 8.240 nan 0.000 0.444 97 T N 1.506 116.039 114.554 -0.035 0.000 2.777 97 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 97 T C 2.391 176.996 174.700 -0.157 0.000 1.040 97 T CA 1.263 63.321 62.100 -0.070 0.000 1.141 97 T CB -0.816 68.024 68.868 -0.046 0.000 0.868 97 T HN 0.505 nan 8.240 nan 0.000 0.444 98 C N 2.031 121.241 119.300 -0.150 0.000 2.413 98 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 98 C C 2.659 177.391 174.990 -0.430 0.000 1.236 98 C CA 0.580 59.419 59.018 -0.299 0.000 1.735 98 C CB -1.613 26.089 27.740 -0.063 0.000 2.031 98 C HN 0.634 nan 8.230 nan 0.000 0.474 99 N N 1.404 120.038 118.700 -0.111 0.000 2.142 99 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 99 N C 1.937 177.426 175.510 -0.035 0.000 1.023 99 N CA 1.225 54.278 53.050 0.005 0.000 0.852 99 N CB -0.267 38.244 38.487 0.039 0.000 0.998 99 N HN 0.534 nan 8.380 nan 0.000 0.424 100 A N 0.487 123.266 122.820 -0.068 0.000 1.908 100 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 100 A C 2.489 180.039 177.584 -0.058 0.000 1.181 100 A CA 1.262 53.268 52.037 -0.052 0.000 0.627 100 A CB -1.206 17.770 19.000 -0.040 0.000 0.818 100 A HN 0.565 nan 8.150 nan 0.000 0.445 101 C N -0.837 118.392 119.300 -0.117 0.000 2.446 101 C HA -0.074 4.385 4.460 -0.000 0.000 0.277 101 C C 2.556 177.602 174.990 0.094 0.000 1.275 101 C CA 1.310 60.312 59.018 -0.028 0.000 1.727 101 C CB -1.598 25.988 27.740 -0.257 0.000 2.010 101 C HN 0.749 nan 8.230 nan 0.000 0.486 102 H N -0.328 118.779 119.070 0.063 0.000 2.357 102 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 102 H C 2.394 177.736 175.328 0.024 0.000 1.082 102 H CA 1.778 57.866 56.048 0.066 0.000 1.342 102 H CB -0.108 29.680 29.762 0.043 0.000 1.389 102 H HN 0.572 nan 8.280 nan 0.000 0.511 103 Q N 0.561 120.421 119.800 0.100 0.000 2.170 103 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 103 Q C 1.930 177.887 176.000 -0.072 0.000 0.976 103 Q CA 1.247 57.058 55.803 0.013 0.000 0.858 103 Q CB 0.195 28.929 28.738 -0.008 0.000 0.907 103 Q HN 0.395 nan 8.270 nan 0.000 0.433 104 K N -1.128 119.169 120.400 -0.172 0.000 2.166 104 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 104 K C 0.924 177.243 176.600 -0.468 0.000 1.052 104 K CA 0.919 56.923 56.287 -0.472 0.000 0.969 104 K CB 0.388 32.313 32.500 -0.958 0.000 0.761 104 K HN 0.259 nan 8.250 nan 0.000 0.459 105 Y N -0.574 119.772 120.300 0.076 0.000 2.432 105 Y HA 0.196 4.746 4.550 -0.000 0.000 0.252 105 Y C 1.039 176.974 175.900 0.058 0.000 1.097 105 Y CA -0.676 57.464 58.100 0.066 0.000 1.250 105 Y CB 0.722 39.279 38.460 0.162 0.000 1.245 105 Y HN -0.136 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.630 120.500 0.217 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.190 56.100 0.150 0.000 0.921 106 R CB 0.000 30.396 30.300 0.160 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535