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_H 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N -0.045 120.356 120.400 0.002 0.000 2.414 2 D HA 0.394 5.034 4.640 -0.000 0.000 0.251 2 D C 1.654 177.965 176.300 0.018 0.000 1.252 2 D CA -0.432 53.573 54.000 0.007 0.000 0.999 2 D CB 0.450 41.254 40.800 0.007 0.000 1.093 2 D HN 0.405 nan 8.370 nan 0.000 0.515 3 L N 0.269 121.513 121.223 0.034 0.000 2.012 3 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 3 L C 1.960 178.874 176.870 0.073 0.000 1.073 3 L CA 1.652 56.535 54.840 0.071 0.000 0.748 3 L CB -0.270 41.858 42.059 0.114 0.000 0.891 3 L HN 0.466 nan 8.230 nan 0.000 0.431 4 E N -0.186 120.044 120.200 0.051 0.000 2.058 4 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 4 E C 1.724 178.347 176.600 0.038 0.000 0.997 4 E CA 1.609 58.034 56.400 0.041 0.000 0.801 4 E CB -0.135 29.580 29.700 0.023 0.000 0.746 4 E HN 0.514 nan 8.360 nan 0.000 0.450 5 D N 0.646 121.063 120.400 0.028 0.000 2.097 5 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 5 D C 1.641 177.957 176.300 0.027 0.000 0.989 5 D CA 0.889 54.902 54.000 0.022 0.000 0.827 5 D CB -0.483 40.325 40.800 0.013 0.000 0.966 5 D HN 0.113 nan 8.370 nan 0.000 0.456 6 N N 0.245 118.962 118.700 0.028 0.000 2.166 6 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 6 N C 1.775 177.321 175.510 0.059 0.000 1.019 6 N CA 0.691 53.758 53.050 0.028 0.000 0.856 6 N CB -0.203 38.286 38.487 0.003 0.000 0.993 6 N HN 0.186 nan 8.380 nan 0.000 0.426 7 M N 0.870 120.520 119.600 0.083 0.000 2.175 7 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 7 M C 1.677 178.025 176.300 0.081 0.000 1.063 7 M CA 1.101 56.467 55.300 0.111 0.000 1.119 7 M CB -0.745 31.929 32.600 0.124 0.000 1.377 7 M HN 0.057 nan 8.290 nan 0.000 0.415 8 E N -0.122 120.111 120.200 0.055 0.000 2.072 8 E HA -0.089 4.260 4.350 -0.000 0.000 0.191 8 E C 2.031 178.655 176.600 0.040 0.000 0.985 8 E CA 1.424 57.849 56.400 0.042 0.000 0.801 8 E CB -0.495 29.222 29.700 0.029 0.000 0.750 8 E HN 0.444 nan 8.360 nan 0.000 0.452 9 T N 2.082 116.658 114.554 0.036 0.000 2.665 9 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 9 T C 1.874 176.596 174.700 0.038 0.000 1.035 9 T CA 0.903 63.021 62.100 0.031 0.000 1.151 9 T CB -0.254 68.628 68.868 0.023 0.000 0.862 9 T HN -0.000 nan 8.240 nan 0.000 0.438 10 L N 1.633 122.887 121.223 0.052 0.000 2.012 10 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 10 L C 2.315 179.221 176.870 0.060 0.000 1.073 10 L CA 1.638 56.516 54.840 0.063 0.000 0.748 10 L CB -1.337 40.777 42.059 0.092 0.000 0.891 10 L HN 0.230 nan 8.230 nan 0.000 0.431 11 N N -0.547 118.192 118.700 0.065 0.000 2.058 11 N HA -0.181 4.558 4.740 -0.000 0.000 0.191 11 N C 1.491 177.026 175.510 0.042 0.000 1.037 11 N CA 1.472 54.557 53.050 0.059 0.000 0.848 11 N CB -0.089 38.434 38.487 0.060 0.000 1.021 11 N HN 0.262 nan 8.380 nan 0.000 0.422 12 D N -0.197 120.224 120.400 0.036 0.000 2.116 12 D HA -0.134 4.505 4.640 -0.000 0.000 0.193 12 D C 1.388 177.703 176.300 0.025 0.000 0.998 12 D CA 1.251 55.268 54.000 0.027 0.000 0.836 12 D CB -0.642 40.172 40.800 0.023 0.000 0.951 12 D HN 0.418 nan 8.370 nan 0.000 0.449 13 N N -0.411 118.305 118.700 0.026 0.000 2.409 13 N HA -0.035 4.704 4.740 -0.000 0.000 0.179 13 N C 1.507 177.032 175.510 0.024 0.000 1.032 13 N CA -0.029 53.035 53.050 0.023 0.000 0.898 13 N CB 0.029 38.529 38.487 0.022 0.000 0.971 13 N HN -0.003 nan 8.380 nan 0.000 0.441 14 L N 1.529 122.770 121.223 0.029 0.000 2.046 14 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 14 L C 1.570 178.455 176.870 0.024 0.000 1.077 14 L CA 1.762 56.619 54.840 0.028 0.000 0.747 14 L CB -0.297 41.783 42.059 0.035 0.000 0.896 14 L HN 0.042 nan 8.230 nan 0.000 0.432 15 K N -1.557 118.858 120.400 0.024 0.000 2.097 15 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 15 K C 1.945 178.556 176.600 0.017 0.000 1.050 15 K CA 1.303 57.602 56.287 0.020 0.000 0.938 15 K CB -0.314 32.198 32.500 0.020 0.000 0.718 15 K HN 0.190 nan 8.250 nan 0.000 0.442 16 V N 2.019 121.943 119.914 0.017 0.000 2.332 16 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 16 V C 2.166 178.268 176.094 0.014 0.000 1.055 16 V CA 1.707 64.016 62.300 0.014 0.000 1.038 16 V CB -0.442 31.390 31.823 0.014 0.000 0.651 16 V HN 0.278 nan 8.190 nan 0.000 0.450 17 I N -0.179 120.400 120.570 0.015 0.000 2.226 17 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 17 I C 2.523 178.648 176.117 0.013 0.000 1.100 17 I CA 1.696 63.005 61.300 0.014 0.000 1.374 17 I CB -0.487 37.522 38.000 0.016 0.000 1.057 17 I HN 0.382 nan 8.210 nan 0.000 0.413 18 E N 1.089 121.298 120.200 0.014 0.000 2.085 18 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 18 E C 1.909 178.516 176.600 0.011 0.000 0.994 18 E CA 1.198 57.606 56.400 0.013 0.000 0.801 18 E CB -0.041 29.668 29.700 0.014 0.000 0.743 18 E HN 0.477 nan 8.360 nan 0.000 0.453 19 K N 0.375 120.782 120.400 0.011 0.000 2.426 19 K HA 0.195 4.514 4.320 -0.000 0.000 0.193 19 K C 0.535 177.141 176.600 0.009 0.000 1.028 19 K CA -0.016 56.277 56.287 0.010 0.000 1.047 19 K CB 0.510 33.016 32.500 0.010 0.000 0.821 19 K HN -0.003 nan 8.250 nan 0.000 0.513 20 A N 1.830 124.656 122.820 0.010 0.000 2.425 20 A HA -0.030 4.290 4.320 -0.000 0.000 0.242 20 A C 0.400 177.990 177.584 0.009 0.000 1.077 20 A CA 0.147 52.190 52.037 0.009 0.000 0.781 20 A CB 0.289 19.295 19.000 0.010 0.000 1.020 20 A HN 0.139 nan 8.150 nan 0.000 0.494 21 D N -0.701 119.704 120.400 0.008 0.000 2.449 21 D HA 0.117 4.757 4.640 -0.000 0.000 0.210 21 D C -0.214 176.091 176.300 0.008 0.000 1.094 21 D CA 0.606 54.610 54.000 0.007 0.000 0.846 21 D CB 0.015 40.819 40.800 0.007 0.000 1.003 21 D HN 0.759 nan 8.370 nan 0.000 0.504 22 N N -1.767 116.938 118.700 0.008 0.000 2.708 22 N HA 0.497 5.237 4.740 -0.000 0.000 0.257 22 N C 0.326 175.841 175.510 0.010 0.000 1.373 22 N CA -0.397 52.658 53.050 0.008 0.000 0.843 22 N CB 0.994 39.486 38.487 0.008 0.000 1.503 22 N HN -0.178 nan 8.380 nan 0.000 0.504 23 A N 0.295 123.121 122.820 0.010 0.000 1.902 23 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 23 A C 2.114 179.705 177.584 0.012 0.000 1.181 23 A CA 2.069 54.113 52.037 0.012 0.000 0.623 23 A CB -1.477 17.532 19.000 0.014 0.000 0.818 23 A HN 0.849 nan 8.150 nan 0.000 0.443 24 A N -0.928 121.898 122.820 0.010 0.000 1.908 24 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 24 A C 2.143 179.732 177.584 0.009 0.000 1.181 24 A CA 1.796 53.839 52.037 0.009 0.000 0.627 24 A CB -0.568 18.437 19.000 0.008 0.000 0.818 24 A HN 0.649 nan 8.150 nan 0.000 0.445 25 Q N -0.667 119.139 119.800 0.009 0.000 2.050 25 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 25 Q C 2.180 178.186 176.000 0.010 0.000 0.980 25 Q CA 1.824 57.632 55.803 0.009 0.000 0.840 25 Q CB -0.254 28.489 28.738 0.009 0.000 0.898 25 Q HN 0.516 nan 8.270 nan 0.000 0.424 26 V N 1.097 121.017 119.914 0.010 0.000 2.307 26 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 26 V C 2.098 178.198 176.094 0.010 0.000 1.045 26 V CA 1.670 63.977 62.300 0.011 0.000 1.024 26 V CB -0.515 31.315 31.823 0.012 0.000 0.651 26 V HN 0.304 nan 8.190 nan 0.000 0.449 27 K N 0.182 120.588 120.400 0.010 0.000 2.015 27 K HA -0.319 4.001 4.320 -0.000 0.000 0.216 27 K C 2.003 178.606 176.600 0.005 0.000 1.052 27 K CA 2.372 58.663 56.287 0.007 0.000 0.937 27 K CB -0.563 31.943 32.500 0.009 0.000 0.719 27 K HN 0.572 nan 8.250 nan 0.000 0.446 28 D N 0.219 120.623 120.400 0.006 0.000 2.123 28 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 28 D C 1.731 178.034 176.300 0.006 0.000 0.992 28 D CA 1.691 55.694 54.000 0.005 0.000 0.833 28 D CB -0.009 40.795 40.800 0.006 0.000 0.954 28 D HN 0.234 nan 8.370 nan 0.000 0.455 29 A N -0.133 122.692 122.820 0.008 0.000 1.898 29 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 29 A C 2.451 180.042 177.584 0.012 0.000 1.181 29 A CA 1.055 53.099 52.037 0.011 0.000 0.620 29 A CB -0.798 18.209 19.000 0.013 0.000 0.819 29 A HN 0.375 nan 8.150 nan 0.000 0.442 30 L N -0.857 120.372 121.223 0.010 0.000 2.093 30 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 30 L C 2.778 179.651 176.870 0.006 0.000 1.085 30 L CA 1.635 56.481 54.840 0.011 0.000 0.755 30 L CB -0.739 41.325 42.059 0.008 0.000 0.904 30 L HN 0.324 nan 8.230 nan 0.000 0.435 31 T N -0.365 114.189 114.554 -0.000 0.000 2.684 31 T HA -0.231 4.118 4.350 -0.000 0.000 0.267 31 T C 1.930 176.629 174.700 -0.003 0.000 1.036 31 T CA 1.469 63.566 62.100 -0.006 0.000 1.148 31 T CB -0.079 68.785 68.868 -0.007 0.000 0.863 31 T HN 0.262 nan 8.240 nan 0.000 0.436 32 K N 0.475 120.876 120.400 0.002 0.000 2.057 32 K HA 0.058 4.377 4.320 -0.000 0.000 0.207 32 K C 2.390 178.994 176.600 0.008 0.000 1.049 32 K CA 1.229 57.518 56.287 0.004 0.000 0.931 32 K CB -0.216 32.288 32.500 0.007 0.000 0.714 32 K HN 0.320 nan 8.250 nan 0.000 0.440 33 M N 0.276 119.885 119.600 0.015 0.000 2.108 33 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 33 M C 2.389 178.702 176.300 0.022 0.000 1.066 33 M CA 1.665 56.979 55.300 0.024 0.000 1.107 33 M CB -0.362 32.257 32.600 0.032 0.000 1.356 33 M HN 0.231 nan 8.290 nan 0.000 0.406 34 A N 0.395 123.223 122.820 0.014 0.000 1.902 34 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 34 A C 2.373 179.953 177.584 -0.007 0.000 1.181 34 A CA 2.008 54.050 52.037 0.008 0.000 0.623 34 A CB -0.965 18.032 19.000 -0.005 0.000 0.818 34 A HN 0.505 nan 8.150 nan 0.000 0.443 35 A N -0.296 122.517 122.820 -0.012 0.000 1.898 35 A HA 0.204 4.523 4.320 -0.000 0.000 0.216 35 A C 2.492 180.060 177.584 -0.026 0.000 1.181 35 A CA 1.989 54.013 52.037 -0.022 0.000 0.620 35 A CB -0.950 18.039 19.000 -0.018 0.000 0.819 35 A HN 1.031 nan 8.150 nan 0.000 0.442 36 A N -0.146 122.665 122.820 -0.016 0.000 1.898 36 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 36 A C 2.491 180.041 177.584 -0.057 0.000 1.181 36 A CA 1.973 53.998 52.037 -0.021 0.000 0.620 36 A CB -0.954 18.049 19.000 0.005 0.000 0.819 36 A HN 0.992 nan 8.150 nan 0.000 0.442 37 A N -0.087 122.712 122.820 -0.036 0.000 1.898 37 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 37 A C 2.510 180.003 177.584 -0.151 0.000 1.181 37 A CA 2.023 54.017 52.037 -0.071 0.000 0.620 37 A CB -1.038 17.998 19.000 0.060 0.000 0.819 37 A HN 1.043 nan 8.150 nan 0.000 0.442 38 A N -0.236 122.545 122.820 -0.064 0.000 1.902 38 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 38 A C 1.838 179.381 177.584 -0.069 0.000 1.181 38 A CA 2.201 54.204 52.037 -0.058 0.000 0.623 38 A CB -0.681 18.284 19.000 -0.059 0.000 0.818 38 A HN 0.536 nan 8.150 nan 0.000 0.443 39 D N -0.661 119.689 120.400 -0.084 0.000 2.224 39 D HA 0.095 4.735 4.640 -0.000 0.000 0.205 39 D C 1.928 178.160 176.300 -0.113 0.000 0.965 39 D CA 1.085 55.044 54.000 -0.069 0.000 0.852 39 D CB -0.127 40.643 40.800 -0.050 0.000 0.947 39 D HN 0.343 nan 8.370 nan 0.000 0.494 40 A N -0.589 122.081 122.820 -0.251 0.000 2.067 40 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 40 A C 1.938 179.197 177.584 -0.542 0.000 1.158 40 A CA 0.786 52.560 52.037 -0.438 0.000 0.661 40 A CB -1.280 17.273 19.000 -0.744 0.000 0.801 40 A HN 0.513 nan 8.150 nan 0.000 0.452 41 W N 1.380 122.300 121.300 -0.635 0.000 2.305 41 W HA -0.304 4.356 4.660 0.000 0.000 0.308 41 W C 2.662 179.080 176.519 -0.167 0.000 1.226 41 W CA 2.737 59.822 57.345 -0.434 0.000 1.253 41 W CB -0.052 29.233 29.460 -0.292 0.000 1.146 41 W HN 0.451 nan 8.180 nan 0.000 0.507 42 S N -0.673 115.095 115.700 0.113 0.000 2.593 42 S HA 0.363 4.833 4.470 -0.000 0.000 0.217 42 S C 0.749 175.361 174.600 0.021 0.000 0.966 42 S CA 0.062 58.318 58.200 0.093 0.000 0.914 42 S CB -0.573 62.689 63.200 0.103 0.000 0.776 42 S HN 0.184 nan 8.310 nan 0.000 0.523 43 A N 1.287 124.124 122.820 0.030 0.000 2.371 43 A HA 0.577 4.897 4.320 -0.000 0.000 0.257 43 A C 0.190 177.775 177.584 0.001 0.000 1.089 43 A CA -0.294 51.767 52.037 0.040 0.000 0.794 43 A CB 0.246 19.294 19.000 0.079 0.000 1.029 43 A HN 0.361 nan 8.150 nan 0.000 0.488 44 T N 4.699 119.197 114.554 -0.094 0.000 2.756 44 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 44 T C -2.432 172.110 174.700 -0.265 0.000 0.985 44 T CA -0.739 61.222 62.100 -0.232 0.000 0.955 44 T CB 0.989 69.752 68.868 -0.175 0.000 0.930 44 T HN 0.601 nan 8.240 nan 0.000 0.451 45 P HA 0.271 nan 4.420 nan 0.000 0.274 45 P C -2.225 174.944 177.300 -0.219 0.000 1.231 45 P CA -1.690 61.210 63.100 -0.332 0.000 0.790 45 P CB 0.607 31.997 31.700 -0.517 0.000 0.951 46 P HA -0.134 nan 4.420 nan 0.000 0.216 46 P C 1.172 178.427 177.300 -0.076 0.000 1.150 46 P CA 1.765 64.818 63.100 -0.079 0.000 0.843 46 P CB -0.001 31.672 31.700 -0.044 0.000 0.787 47 K N -1.112 119.247 120.400 -0.068 0.000 2.439 47 K HA 0.063 4.382 4.320 -0.000 0.000 0.197 47 K C 1.254 177.817 176.600 -0.060 0.000 1.041 47 K CA 0.714 56.980 56.287 -0.035 0.000 0.970 47 K CB -0.279 32.236 32.500 0.025 0.000 0.773 47 K HN 0.172 nan 8.250 nan 0.000 0.479 48 L N -0.574 120.561 121.223 -0.146 0.000 2.959 48 L HA 0.193 4.533 4.340 -0.000 0.000 0.259 48 L C 1.265 178.037 176.870 -0.164 0.000 1.185 48 L CA -0.108 54.622 54.840 -0.183 0.000 0.998 48 L CB 0.261 42.108 42.059 -0.354 0.000 1.337 48 L HN 0.126 nan 8.230 nan 0.000 0.555 49 E N 1.055 121.179 120.200 -0.126 0.000 2.118 49 E HA -0.214 4.135 4.350 -0.000 0.000 0.195 49 E C 0.712 177.266 176.600 -0.077 0.000 0.992 49 E CA 1.301 57.642 56.400 -0.100 0.000 0.804 49 E CB 0.250 29.905 29.700 -0.075 0.000 0.741 49 E HN 0.514 nan 8.360 nan 0.000 0.458 50 D N 0.465 120.827 120.400 -0.064 0.000 2.349 50 D HA -0.018 4.622 4.640 -0.000 0.000 0.224 50 D C 0.099 176.372 176.300 -0.046 0.000 1.029 50 D CA 0.515 54.487 54.000 -0.046 0.000 0.879 50 D CB 0.282 41.062 40.800 -0.033 0.000 0.906 50 D HN 0.067 nan 8.370 nan 0.000 0.528 51 K N 0.898 121.260 120.400 -0.064 0.000 2.118 51 K HA 0.281 4.601 4.320 -0.000 0.000 0.267 51 K C 0.233 176.792 176.600 -0.068 0.000 0.991 51 K CA -0.496 55.754 56.287 -0.062 0.000 0.916 51 K CB 1.863 34.315 32.500 -0.080 0.000 1.041 51 K HN -0.246 nan 8.250 nan 0.000 0.455 52 S N 2.362 118.031 115.700 -0.051 0.000 2.552 52 S HA 0.018 4.487 4.470 -0.000 0.000 0.289 52 S C -1.454 173.100 174.600 -0.078 0.000 1.304 52 S CA -1.081 57.089 58.200 -0.050 0.000 1.063 52 S CB 0.344 63.527 63.200 -0.028 0.000 0.848 52 S HN 0.323 nan 8.310 nan 0.000 0.499 53 P HA -0.057 nan 4.420 nan 0.000 0.221 53 P C 0.208 177.426 177.300 -0.137 0.000 1.145 53 P CA 0.987 64.026 63.100 -0.101 0.000 0.795 53 P CB 0.166 31.825 31.700 -0.068 0.000 0.775 54 D N -1.256 119.077 120.400 -0.112 0.000 2.772 54 D HA 0.082 4.722 4.640 -0.000 0.000 0.272 54 D C -0.026 176.223 176.300 -0.085 0.000 1.314 54 D CA -0.110 53.794 54.000 -0.160 0.000 0.835 54 D CB -0.149 40.611 40.800 -0.066 0.000 1.080 54 D HN 0.047 nan 8.370 nan 0.000 0.482 55 S N -0.490 115.165 115.700 -0.075 0.000 2.624 55 S HA 0.331 4.801 4.470 -0.000 0.000 0.263 55 S C -1.277 173.376 174.600 0.087 0.000 1.287 55 S CA -0.796 57.408 58.200 0.008 0.000 0.990 55 S CB 1.682 64.871 63.200 -0.018 0.000 0.950 55 S HN -0.061 nan 8.310 nan 0.000 0.561 56 P HA -0.157 nan 4.420 nan 0.000 0.216 56 P C 1.132 178.508 177.300 0.128 0.000 1.150 56 P CA 1.353 64.550 63.100 0.161 0.000 0.837 56 P CB -0.093 31.665 31.700 0.097 0.000 0.786 57 E N -0.397 119.844 120.200 0.067 0.000 2.077 57 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 57 E C 2.115 178.671 176.600 -0.072 0.000 0.989 57 E CA 0.993 57.420 56.400 0.045 0.000 0.800 57 E CB -0.742 28.974 29.700 0.027 0.000 0.746 57 E HN 0.212 nan 8.360 nan 0.000 0.452 58 M N 0.524 120.057 119.600 -0.112 0.000 2.229 58 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 58 M C 1.942 178.152 176.300 -0.150 0.000 1.063 58 M CA 1.389 56.577 55.300 -0.187 0.000 1.114 58 M CB -0.960 31.504 32.600 -0.228 0.000 1.387 58 M HN 0.216 nan 8.290 nan 0.000 0.420 59 H N -0.582 118.449 119.070 -0.064 0.000 2.353 59 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 59 H C 1.840 177.165 175.328 -0.004 0.000 1.090 59 H CA 1.867 57.896 56.048 -0.032 0.000 1.327 59 H CB 0.039 29.829 29.762 0.046 0.000 1.383 59 H HN 0.362 nan 8.280 nan 0.000 0.508 60 D N -0.314 120.184 120.400 0.163 0.000 2.144 60 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 60 D C 1.955 178.319 176.300 0.107 0.000 0.978 60 D CA 0.586 54.687 54.000 0.167 0.000 0.833 60 D CB -0.212 40.720 40.800 0.220 0.000 0.961 60 D HN 0.276 nan 8.370 nan 0.000 0.470 61 F N 1.406 121.195 119.950 -0.268 0.000 2.075 61 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 61 F C 2.222 177.762 175.800 -0.434 0.000 1.113 61 F CA 1.566 59.271 58.000 -0.492 0.000 1.218 61 F CB -0.182 38.370 39.000 -0.747 0.000 0.984 61 F HN -0.151 nan 8.300 nan 0.000 0.472 62 R N -0.891 119.353 120.500 -0.426 0.000 2.120 62 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 62 R C 2.408 178.344 176.300 -0.605 0.000 1.123 62 R CA 1.274 56.910 56.100 -0.773 0.000 0.975 62 R CB -1.033 28.567 30.300 -1.166 0.000 0.866 62 R HN 0.501 nan 8.270 nan 0.000 0.446 63 H N 0.340 119.228 119.070 -0.303 0.000 2.387 63 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 63 H C 1.919 177.272 175.328 0.042 0.000 1.099 63 H CA 1.774 57.871 56.048 0.081 0.000 1.315 63 H CB 0.005 29.904 29.762 0.228 0.000 1.380 63 H HN 0.302 nan 8.280 nan 0.000 0.513 64 G N -0.558 108.139 108.800 -0.171 0.000 2.448 64 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 64 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 64 G C 1.572 176.275 174.900 -0.329 0.000 1.127 64 G CA 0.410 45.343 45.100 -0.278 0.000 0.766 64 G HN 0.387 nan 8.290 nan 0.000 0.552 65 F N -1.030 118.759 119.950 -0.268 0.000 2.206 65 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 65 F C 2.525 178.368 175.800 0.072 0.000 1.090 65 F CA 0.003 57.910 58.000 -0.154 0.000 1.323 65 F CB -0.030 38.816 39.000 -0.256 0.000 1.028 65 F HN 0.053 nan 8.300 nan 0.000 0.492 66 W N 0.578 121.987 121.300 0.181 0.000 2.335 66 W HA -0.217 4.443 4.660 -0.001 0.000 0.311 66 W C 2.291 178.793 176.519 -0.029 0.000 1.213 66 W CA 0.939 58.331 57.345 0.078 0.000 1.274 66 W CB -1.085 28.345 29.460 -0.050 0.000 1.148 66 W HN -0.039 nan 8.180 nan 0.000 0.498 67 I N -0.298 120.332 120.570 0.100 0.000 2.163 67 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 67 I C 2.384 178.547 176.117 0.077 0.000 1.085 67 I CA 1.252 62.578 61.300 0.043 0.000 1.347 67 I CB -1.818 36.181 38.000 -0.002 0.000 1.044 67 I HN -0.030 nan 8.210 nan 0.000 0.408 68 L N 0.860 122.133 121.223 0.084 0.000 2.017 68 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 68 L C 2.436 179.381 176.870 0.125 0.000 1.073 68 L CA 1.652 56.548 54.840 0.093 0.000 0.745 68 L CB -0.482 41.644 42.059 0.112 0.000 0.894 68 L HN 0.074 nan 8.230 nan 0.000 0.432 69 I N -0.500 120.175 120.570 0.175 0.000 2.163 69 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 69 I C 2.460 178.670 176.117 0.155 0.000 1.085 69 I CA 1.498 62.895 61.300 0.162 0.000 1.347 69 I CB -1.144 36.978 38.000 0.203 0.000 1.044 69 I HN 0.451 nan 8.210 nan 0.000 0.408 70 G N -0.229 108.668 108.800 0.161 0.000 2.442 70 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.219 70 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.219 70 G C 1.579 176.550 174.900 0.118 0.000 1.141 70 G CA 0.510 45.706 45.100 0.160 0.000 0.763 70 G HN 0.423 nan 8.290 nan 0.000 0.554 71 Q N -0.432 119.420 119.800 0.086 0.000 2.083 71 Q HA 0.098 4.438 4.340 -0.000 0.000 0.198 71 Q C 2.597 178.629 176.000 0.053 0.000 0.969 71 Q CA 0.678 56.513 55.803 0.054 0.000 0.838 71 Q CB -0.118 28.645 28.738 0.042 0.000 0.900 71 Q HN 0.521 nan 8.270 nan 0.000 0.436 72 I N 0.079 120.692 120.570 0.072 0.000 2.226 72 I HA -0.339 3.830 4.170 -0.000 0.000 0.245 72 I C 2.496 178.654 176.117 0.069 0.000 1.100 72 I CA 1.406 62.742 61.300 0.060 0.000 1.374 72 I CB -0.462 37.574 38.000 0.061 0.000 1.057 72 I HN 0.374 nan 8.210 nan 0.000 0.413 73 H N 0.568 119.621 119.070 -0.029 0.000 2.289 73 H HA -0.283 4.273 4.556 -0.000 0.000 0.296 73 H C 1.873 177.141 175.328 -0.100 0.000 1.091 73 H CA 2.291 58.287 56.048 -0.086 0.000 1.274 73 H CB 0.058 29.800 29.762 -0.035 0.000 1.364 73 H HN 0.311 nan 8.280 nan 0.000 0.490 74 D N -0.219 120.107 120.400 -0.123 0.000 2.117 74 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 74 D C 2.305 178.596 176.300 -0.016 0.000 0.982 74 D CA 1.248 55.181 54.000 -0.111 0.000 0.828 74 D CB -0.226 40.527 40.800 -0.078 0.000 0.967 74 D HN 0.498 nan 8.370 nan 0.000 0.464 75 A N 0.492 123.309 122.820 -0.006 0.000 1.933 75 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 75 A C 2.208 179.796 177.584 0.008 0.000 1.175 75 A CA 0.731 52.773 52.037 0.009 0.000 0.628 75 A CB -0.775 18.233 19.000 0.013 0.000 0.814 75 A HN 0.391 nan 8.150 nan 0.000 0.444 76 L N -0.838 120.373 121.223 -0.020 0.000 2.046 76 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 76 L C 2.490 179.351 176.870 -0.015 0.000 1.077 76 L CA 2.092 56.909 54.840 -0.038 0.000 0.747 76 L CB -0.941 41.072 42.059 -0.077 0.000 0.896 76 L HN 0.496 nan 8.230 nan 0.000 0.432 77 H N -0.038 119.042 119.070 0.018 0.000 2.352 77 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 77 H C 2.417 177.742 175.328 -0.005 0.000 1.097 77 H CA 1.538 57.587 56.048 0.002 0.000 1.311 77 H CB -0.314 29.425 29.762 -0.039 0.000 1.377 77 H HN 0.354 nan 8.280 nan 0.000 0.504 78 L N -0.097 121.194 121.223 0.114 0.000 2.046 78 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 78 L C 2.879 179.776 176.870 0.045 0.000 1.077 78 L CA 0.978 55.854 54.840 0.059 0.000 0.747 78 L CB -0.542 41.538 42.059 0.035 0.000 0.896 78 L HN 0.218 nan 8.230 nan 0.000 0.432 79 A N 0.474 123.318 122.820 0.040 0.000 1.877 79 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 79 A C 1.976 179.581 177.584 0.035 0.000 1.186 79 A CA 2.143 54.198 52.037 0.029 0.000 0.620 79 A CB -0.922 18.091 19.000 0.020 0.000 0.822 79 A HN 0.528 nan 8.150 nan 0.000 0.443 80 N N -0.285 118.445 118.700 0.049 0.000 2.192 80 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 80 N C 1.337 176.876 175.510 0.049 0.000 1.013 80 N CA 1.420 54.504 53.050 0.057 0.000 0.863 80 N CB -0.188 38.355 38.487 0.094 0.000 0.990 80 N HN 0.645 nan 8.380 nan 0.000 0.430 81 E N -0.387 119.842 120.200 0.048 0.000 2.502 81 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 81 E C 0.969 177.582 176.600 0.021 0.000 1.062 81 E CA 0.155 56.573 56.400 0.031 0.000 0.867 81 E CB 0.267 29.983 29.700 0.026 0.000 0.888 81 E HN 0.449 nan 8.360 nan 0.000 0.510 82 G N 2.159 110.972 108.800 0.022 0.000 2.143 82 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.249 82 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.249 82 G C 0.100 175.008 174.900 0.014 0.000 0.981 82 G CA -0.014 45.096 45.100 0.016 0.000 0.665 82 G HN 0.182 nan 8.290 nan 0.000 0.528 83 K N 1.002 121.412 120.400 0.016 0.000 2.222 83 K HA 0.464 4.784 4.320 -0.000 0.000 0.243 83 K C 1.651 178.259 176.600 0.014 0.000 1.160 83 K CA -0.320 55.975 56.287 0.013 0.000 1.090 83 K CB 1.015 33.523 32.500 0.013 0.000 1.694 83 K HN 0.140 nan 8.250 nan 0.000 0.361 84 V N 1.645 121.566 119.914 0.012 0.000 2.270 84 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 84 V C 2.117 178.218 176.094 0.011 0.000 1.043 84 V CA 1.524 63.831 62.300 0.012 0.000 1.014 84 V CB -0.222 31.607 31.823 0.010 0.000 0.645 84 V HN 0.590 nan 8.190 nan 0.000 0.447 85 K N 0.557 120.962 120.400 0.009 0.000 2.057 85 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 85 K C 2.061 178.666 176.600 0.008 0.000 1.049 85 K CA 1.565 57.857 56.287 0.008 0.000 0.931 85 K CB -0.445 32.059 32.500 0.007 0.000 0.714 85 K HN 0.681 nan 8.250 nan 0.000 0.440 86 E N 0.946 121.151 120.200 0.008 0.000 2.152 86 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 86 E C 1.983 178.589 176.600 0.010 0.000 0.983 86 E CA 0.964 57.369 56.400 0.008 0.000 0.818 86 E CB -0.309 29.395 29.700 0.007 0.000 0.758 86 E HN 0.205 nan 8.360 nan 0.000 0.467 87 A N 1.734 124.561 122.820 0.013 0.000 1.898 87 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 87 A C 2.238 179.830 177.584 0.013 0.000 1.181 87 A CA 1.403 53.448 52.037 0.014 0.000 0.620 87 A CB -0.500 18.510 19.000 0.016 0.000 0.819 87 A HN 0.219 nan 8.150 nan 0.000 0.442 88 Q N -0.563 119.244 119.800 0.012 0.000 2.170 88 Q HA -0.086 4.253 4.340 -0.000 0.000 0.203 88 Q C 2.332 178.338 176.000 0.011 0.000 0.976 88 Q CA 1.336 57.146 55.803 0.012 0.000 0.858 88 Q CB -0.360 28.384 28.738 0.011 0.000 0.907 88 Q HN 0.695 nan 8.270 nan 0.000 0.433 89 A N 0.918 123.744 122.820 0.010 0.000 1.897 89 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 89 A C 2.293 179.882 177.584 0.009 0.000 1.181 89 A CA 1.303 53.345 52.037 0.008 0.000 0.620 89 A CB -0.710 18.295 19.000 0.007 0.000 0.821 89 A HN 0.379 nan 8.150 nan 0.000 0.443 90 A N 0.014 122.840 122.820 0.009 0.000 1.940 90 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 90 A C 2.456 180.047 177.584 0.012 0.000 1.176 90 A CA 2.094 54.137 52.037 0.010 0.000 0.631 90 A CB -0.911 18.095 19.000 0.010 0.000 0.814 90 A HN 1.022 nan 8.150 nan 0.000 0.446 91 A N -0.653 122.175 122.820 0.013 0.000 1.930 91 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 91 A C 1.962 179.554 177.584 0.014 0.000 1.175 91 A CA 1.616 53.662 52.037 0.015 0.000 0.627 91 A CB -0.378 18.631 19.000 0.016 0.000 0.815 91 A HN 0.430 nan 8.150 nan 0.000 0.443 92 E N -0.071 120.136 120.200 0.012 0.000 2.077 92 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 92 E C 2.146 178.750 176.600 0.008 0.000 0.989 92 E CA 1.429 57.836 56.400 0.011 0.000 0.800 92 E CB -0.366 29.340 29.700 0.009 0.000 0.746 92 E HN 0.779 nan 8.360 nan 0.000 0.452 93 Q N 0.116 119.921 119.800 0.007 0.000 2.124 93 Q HA -0.146 4.193 4.340 -0.000 0.000 0.202 93 Q C 2.246 178.248 176.000 0.003 0.000 0.977 93 Q CA 1.295 57.101 55.803 0.005 0.000 0.850 93 Q CB -0.178 28.564 28.738 0.006 0.000 0.901 93 Q HN 0.237 nan 8.270 nan 0.000 0.429 94 L N -0.982 120.244 121.223 0.006 0.000 2.362 94 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 94 L C 1.445 178.310 176.870 -0.009 0.000 1.134 94 L CA 1.450 56.292 54.840 0.003 0.000 0.807 94 L CB -0.350 41.718 42.059 0.014 0.000 0.927 94 L HN -0.106 nan 8.230 nan 0.000 0.447 95 K N 0.135 120.532 120.400 -0.006 0.000 2.160 95 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 95 K C 1.958 178.537 176.600 -0.034 0.000 1.047 95 K CA 1.920 58.199 56.287 -0.014 0.000 0.930 95 K CB -0.585 31.916 32.500 0.001 0.000 0.720 95 K HN 0.469 nan 8.250 nan 0.000 0.450 96 T N 0.575 115.114 114.554 -0.025 0.000 2.759 96 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 96 T C 1.810 176.478 174.700 -0.054 0.000 1.042 96 T CA 1.873 63.955 62.100 -0.030 0.000 1.140 96 T CB -0.305 68.554 68.868 -0.015 0.000 0.864 96 T HN 0.335 nan 8.240 nan 0.000 0.455 97 T N 1.249 115.769 114.554 -0.057 0.000 2.777 97 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 97 T C 2.352 176.954 174.700 -0.164 0.000 1.040 97 T CA 1.300 63.351 62.100 -0.083 0.000 1.141 97 T CB -0.704 68.132 68.868 -0.052 0.000 0.868 97 T HN 0.501 nan 8.240 nan 0.000 0.444 98 C N 1.974 121.165 119.300 -0.182 0.000 2.413 98 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 98 C C 2.636 177.292 174.990 -0.557 0.000 1.228 98 C CA 0.652 59.451 59.018 -0.364 0.000 1.731 98 C CB -1.607 26.001 27.740 -0.221 0.000 2.042 98 C HN 0.642 nan 8.230 nan 0.000 0.468 99 N N 1.321 119.867 118.700 -0.256 0.000 2.142 99 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 99 N C 1.940 177.385 175.510 -0.107 0.000 1.023 99 N CA 1.166 54.136 53.050 -0.133 0.000 0.852 99 N CB -0.262 38.204 38.487 -0.034 0.000 0.998 99 N HN 0.535 nan 8.380 nan 0.000 0.424 100 A N 0.563 123.317 122.820 -0.110 0.000 1.908 100 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 100 A C 2.505 180.029 177.584 -0.100 0.000 1.181 100 A CA 1.280 53.266 52.037 -0.086 0.000 0.627 100 A CB -1.206 17.755 19.000 -0.065 0.000 0.818 100 A HN 0.566 nan 8.150 nan 0.000 0.445 101 C N -0.793 118.426 119.300 -0.135 0.000 2.446 101 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 101 C C 2.554 177.590 174.990 0.077 0.000 1.275 101 C CA 1.326 60.312 59.018 -0.054 0.000 1.727 101 C CB -1.606 26.027 27.740 -0.178 0.000 2.010 101 C HN 0.748 nan 8.230 nan 0.000 0.486 102 H N -0.403 118.678 119.070 0.017 0.000 2.353 102 H HA -0.198 4.357 4.556 -0.000 0.000 0.300 102 H C 2.339 177.659 175.328 -0.014 0.000 1.090 102 H CA 1.774 57.841 56.048 0.032 0.000 1.327 102 H CB -0.244 29.534 29.762 0.026 0.000 1.383 102 H HN 0.584 nan 8.280 nan 0.000 0.508 103 Q N 1.315 121.155 119.800 0.067 0.000 2.152 103 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 103 Q C 1.664 177.606 176.000 -0.097 0.000 0.985 103 Q CA 1.848 57.642 55.803 -0.014 0.000 0.863 103 Q CB 0.194 28.911 28.738 -0.036 0.000 0.904 103 Q HN 0.382 nan 8.270 nan 0.000 0.422 104 K N -1.647 118.619 120.400 -0.223 0.000 2.128 104 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 104 K C 1.026 177.321 176.600 -0.509 0.000 1.050 104 K CA 1.085 57.059 56.287 -0.522 0.000 0.966 104 K CB 0.295 32.177 32.500 -1.029 0.000 0.759 104 K HN 0.274 nan 8.250 nan 0.000 0.454 105 Y N -0.533 119.817 120.300 0.083 0.000 2.432 105 Y HA 0.250 4.800 4.550 -0.000 0.000 0.252 105 Y C 0.982 176.916 175.900 0.058 0.000 1.097 105 Y CA -0.842 57.303 58.100 0.074 0.000 1.250 105 Y CB 0.810 39.369 38.460 0.166 0.000 1.245 105 Y HN -0.146 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.614 120.500 0.190 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.164 56.100 0.106 0.000 0.921 106 R CB 0.000 30.332 30.300 0.054 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535