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 3hnl_1_A 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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 D N 0.147 120.552 120.400 0.009 0.000 2.398 2 D HA 0.213 4.844 4.640 -0.014 0.000 0.247 2 D C 1.170 177.490 176.300 0.034 0.000 1.227 2 D CA -0.459 53.553 54.000 0.020 0.000 0.980 2 D CB 0.370 41.181 40.800 0.019 0.000 1.106 2 D HN 0.035 nan 8.370 nan 0.000 0.493 3 L N -0.316 120.940 121.223 0.056 0.000 2.156 3 L HA -0.100 4.231 4.340 -0.014 0.000 0.208 3 L C 2.091 179.018 176.870 0.095 0.000 1.095 3 L CA 1.550 56.448 54.840 0.097 0.000 0.770 3 L CB -0.596 41.549 42.059 0.142 0.000 0.914 3 L HN 0.702 nan 8.230 nan 0.000 0.439 4 E N -0.050 120.190 120.200 0.066 0.000 2.031 4 E HA -0.265 4.076 4.350 -0.014 0.000 0.193 4 E C 1.597 178.226 176.600 0.048 0.000 0.994 4 E CA 1.721 58.154 56.400 0.056 0.000 0.800 4 E CB 0.109 29.831 29.700 0.037 0.000 0.752 4 E HN 0.389 nan 8.360 nan 0.000 0.447 5 D N 0.495 120.917 120.400 0.035 0.000 2.123 5 D HA -0.161 4.470 4.640 -0.014 0.000 0.196 5 D C 1.737 178.055 176.300 0.030 0.000 0.992 5 D CA 0.848 54.864 54.000 0.026 0.000 0.833 5 D CB -0.500 40.309 40.800 0.015 0.000 0.954 5 D HN 0.214 nan 8.370 nan 0.000 0.455 6 N N 0.140 118.858 118.700 0.031 0.000 2.149 6 N HA -0.122 4.610 4.740 -0.014 0.000 0.188 6 N C 1.749 177.296 175.510 0.062 0.000 1.019 6 N CA 0.792 53.857 53.050 0.026 0.000 0.857 6 N CB -0.173 38.313 38.487 -0.001 0.000 0.997 6 N HN 0.209 nan 8.380 nan 0.000 0.426 7 M N 0.951 120.606 119.600 0.093 0.000 2.200 7 M HA -0.011 4.461 4.480 -0.014 0.000 0.265 7 M C 1.699 178.050 176.300 0.085 0.000 1.066 7 M CA 1.018 56.391 55.300 0.122 0.000 1.127 7 M CB -0.798 31.885 32.600 0.138 0.000 1.379 7 M HN 0.059 nan 8.290 nan 0.000 0.420 8 E N -0.082 120.153 120.200 0.058 0.000 2.051 8 E HA -0.114 4.227 4.350 -0.014 0.000 0.192 8 E C 2.048 178.671 176.600 0.038 0.000 0.991 8 E CA 1.574 57.999 56.400 0.042 0.000 0.799 8 E CB -0.728 28.990 29.700 0.030 0.000 0.748 8 E HN 0.430 nan 8.360 nan 0.000 0.449 9 T N 2.206 116.781 114.554 0.034 0.000 2.665 9 T HA -0.159 4.182 4.350 -0.014 0.000 0.268 9 T C 1.868 176.589 174.700 0.034 0.000 1.035 9 T CA 0.914 63.030 62.100 0.027 0.000 1.151 9 T CB -0.234 68.644 68.868 0.017 0.000 0.862 9 T HN -0.024 nan 8.240 nan 0.000 0.438 10 L N 1.738 122.991 121.223 0.051 0.000 1.989 10 L HA -0.055 4.276 4.340 -0.014 0.000 0.211 10 L C 2.352 179.257 176.870 0.058 0.000 1.071 10 L CA 1.642 56.519 54.840 0.062 0.000 0.749 10 L CB -1.408 40.710 42.059 0.098 0.000 0.890 10 L HN 0.216 nan 8.230 nan 0.000 0.431 11 N N -0.300 118.438 118.700 0.063 0.000 2.058 11 N HA -0.186 4.546 4.740 -0.014 0.000 0.191 11 N C 1.495 177.028 175.510 0.038 0.000 1.037 11 N CA 1.531 54.614 53.050 0.055 0.000 0.848 11 N CB -0.120 38.400 38.487 0.054 0.000 1.021 11 N HN 0.272 nan 8.380 nan 0.000 0.422 12 D N -0.226 120.194 120.400 0.032 0.000 2.104 12 D HA -0.096 4.535 4.640 -0.014 0.000 0.194 12 D C 1.402 177.715 176.300 0.021 0.000 0.994 12 D CA 1.075 55.089 54.000 0.024 0.000 0.830 12 D CB -0.618 40.194 40.800 0.020 0.000 0.959 12 D HN 0.410 nan 8.370 nan 0.000 0.452 13 N N -0.366 118.347 118.700 0.022 0.000 2.396 13 N HA -0.053 4.679 4.740 -0.014 0.000 0.180 13 N C 1.467 176.989 175.510 0.020 0.000 1.028 13 N CA -0.004 53.057 53.050 0.018 0.000 0.893 13 N CB 0.075 38.572 38.487 0.016 0.000 0.967 13 N HN -0.016 nan 8.380 nan 0.000 0.440 14 L N 0.912 122.150 121.223 0.025 0.000 2.093 14 L HA -0.064 4.267 4.340 -0.014 0.000 0.208 14 L C 2.006 178.889 176.870 0.021 0.000 1.085 14 L CA 1.664 56.519 54.840 0.024 0.000 0.755 14 L CB -0.311 41.767 42.059 0.031 0.000 0.904 14 L HN -0.051 nan 8.230 nan 0.000 0.435 15 K N -1.342 119.071 120.400 0.020 0.000 2.103 15 K HA -0.036 4.275 4.320 -0.014 0.000 0.204 15 K C 1.975 178.583 176.600 0.014 0.000 1.052 15 K CA 0.973 57.270 56.287 0.017 0.000 0.945 15 K CB -0.254 32.257 32.500 0.017 0.000 0.722 15 K HN 0.107 nan 8.250 nan 0.000 0.443 16 V N 1.123 121.045 119.914 0.014 0.000 2.282 16 V HA -0.293 3.818 4.120 -0.014 0.000 0.249 16 V C 2.132 178.233 176.094 0.012 0.000 1.057 16 V CA 2.010 64.317 62.300 0.012 0.000 1.032 16 V CB -0.408 31.422 31.823 0.011 0.000 0.645 16 V HN 0.286 nan 8.190 nan 0.000 0.447 17 I N -0.226 120.352 120.570 0.013 0.000 2.179 17 I HA -0.269 3.892 4.170 -0.014 0.000 0.242 17 I C 2.624 178.748 176.117 0.012 0.000 1.088 17 I CA 1.986 63.294 61.300 0.013 0.000 1.357 17 I CB -0.465 37.543 38.000 0.014 0.000 1.051 17 I HN 0.414 nan 8.210 nan 0.000 0.409 18 E N 1.509 121.716 120.200 0.013 0.000 2.097 18 E HA -0.271 4.071 4.350 -0.014 0.000 0.196 18 E C 1.807 178.413 176.600 0.011 0.000 1.000 18 E CA 1.470 57.877 56.400 0.012 0.000 0.804 18 E CB 0.087 29.794 29.700 0.013 0.000 0.740 18 E HN 0.423 nan 8.360 nan 0.000 0.454 19 K N -0.164 120.242 120.400 0.010 0.000 2.404 19 K HA 0.184 4.496 4.320 -0.014 0.000 0.194 19 K C 0.260 176.865 176.600 0.009 0.000 1.023 19 K CA 0.074 56.367 56.287 0.009 0.000 1.094 19 K CB 0.686 33.191 32.500 0.009 0.000 0.841 19 K HN 0.061 nan 8.250 nan 0.000 0.523 20 A N 1.449 124.275 122.820 0.009 0.000 2.445 20 A HA 0.003 4.315 4.320 -0.014 0.000 0.242 20 A C 0.206 177.796 177.584 0.009 0.000 1.075 20 A CA 0.157 52.200 52.037 0.009 0.000 0.777 20 A CB 0.266 19.273 19.000 0.010 0.000 1.013 20 A HN 0.057 nan 8.150 nan 0.000 0.493 21 D N -0.646 119.759 120.400 0.009 0.000 2.441 21 D HA 0.126 4.757 4.640 -0.014 0.000 0.210 21 D C -0.129 176.176 176.300 0.009 0.000 1.102 21 D CA 0.585 54.590 54.000 0.008 0.000 0.840 21 D CB 0.142 40.946 40.800 0.007 0.000 0.990 21 D HN 0.789 nan 8.370 nan 0.000 0.505 22 N N -1.615 117.090 118.700 0.010 0.000 2.774 22 N HA 0.473 5.204 4.740 -0.014 0.000 0.264 22 N C 0.421 175.938 175.510 0.012 0.000 1.415 22 N CA -0.459 52.597 53.050 0.010 0.000 0.815 22 N CB 0.975 39.468 38.487 0.010 0.000 1.514 22 N HN -0.235 nan 8.380 nan 0.000 0.523 23 A N -0.087 122.741 122.820 0.014 0.000 1.930 23 A HA 0.176 4.487 4.320 -0.014 0.000 0.217 23 A C 2.066 179.660 177.584 0.017 0.000 1.175 23 A CA 1.771 53.818 52.037 0.017 0.000 0.627 23 A CB -1.471 17.541 19.000 0.020 0.000 0.815 23 A HN 0.864 nan 8.150 nan 0.000 0.443 24 A N -0.287 122.541 122.820 0.014 0.000 1.902 24 A HA -0.234 4.078 4.320 -0.014 0.000 0.217 24 A C 2.098 179.688 177.584 0.011 0.000 1.181 24 A CA 1.703 53.747 52.037 0.013 0.000 0.623 24 A CB -0.615 18.392 19.000 0.011 0.000 0.818 24 A HN 0.653 nan 8.150 nan 0.000 0.443 25 Q N -0.529 119.277 119.800 0.010 0.000 2.135 25 Q HA -0.125 4.207 4.340 -0.014 0.000 0.204 25 Q C 2.102 178.107 176.000 0.009 0.000 0.981 25 Q CA 1.678 57.487 55.803 0.009 0.000 0.856 25 Q CB -0.405 28.338 28.738 0.009 0.000 0.902 25 Q HN 0.501 nan 8.270 nan 0.000 0.425 26 V N 1.140 121.061 119.914 0.011 0.000 2.307 26 V HA -0.247 3.864 4.120 -0.014 0.000 0.245 26 V C 2.048 178.149 176.094 0.011 0.000 1.045 26 V CA 1.745 64.052 62.300 0.012 0.000 1.024 26 V CB -0.417 31.415 31.823 0.015 0.000 0.651 26 V HN 0.284 nan 8.190 nan 0.000 0.449 27 K N 0.072 120.479 120.400 0.012 0.000 2.009 27 K HA -0.265 4.046 4.320 -0.014 0.000 0.210 27 K C 2.003 178.605 176.600 0.002 0.000 1.049 27 K CA 2.136 58.429 56.287 0.010 0.000 0.929 27 K CB -0.425 32.085 32.500 0.016 0.000 0.714 27 K HN 0.498 nan 8.250 nan 0.000 0.440 28 D N 0.364 120.766 120.400 0.003 0.000 2.116 28 D HA -0.197 4.434 4.640 -0.014 0.000 0.193 28 D C 1.747 178.046 176.300 -0.002 0.000 0.998 28 D CA 1.714 55.713 54.000 -0.001 0.000 0.836 28 D CB -0.017 40.783 40.800 0.001 0.000 0.951 28 D HN 0.243 nan 8.370 nan 0.000 0.449 29 A N -0.156 122.665 122.820 0.002 0.000 1.902 29 A HA -0.091 4.221 4.320 -0.014 0.000 0.217 29 A C 2.426 180.010 177.584 0.000 0.000 1.181 29 A CA 1.167 53.206 52.037 0.003 0.000 0.623 29 A CB -0.827 18.178 19.000 0.007 0.000 0.818 29 A HN 0.381 nan 8.150 nan 0.000 0.443 30 L N -0.080 121.142 121.223 -0.002 0.000 2.056 30 L HA -0.165 4.166 4.340 -0.014 0.000 0.207 30 L C 3.024 179.881 176.870 -0.022 0.000 1.078 30 L CA 1.816 56.652 54.840 -0.008 0.000 0.749 30 L CB -0.868 41.186 42.059 -0.008 0.000 0.901 30 L HN 0.653 nan 8.230 nan 0.000 0.433 31 T N -2.939 111.599 114.554 -0.028 0.000 2.821 31 T HA -0.190 4.151 4.350 -0.014 0.000 0.267 31 T C 1.836 176.516 174.700 -0.032 0.000 1.046 31 T CA 0.980 63.055 62.100 -0.042 0.000 1.139 31 T CB -0.198 68.647 68.868 -0.039 0.000 0.871 31 T HN 0.217 nan 8.240 nan 0.000 0.454 32 K N 0.649 121.038 120.400 -0.019 0.000 2.057 32 K HA 0.095 4.407 4.320 -0.014 0.000 0.207 32 K C 2.477 179.071 176.600 -0.010 0.000 1.049 32 K CA 1.512 57.790 56.287 -0.014 0.000 0.931 32 K CB -0.344 32.152 32.500 -0.006 0.000 0.714 32 K HN 0.368 nan 8.250 nan 0.000 0.440 33 M N 0.113 119.711 119.600 -0.003 0.000 2.086 33 M HA -0.169 4.302 4.480 -0.014 0.000 0.261 33 M C 2.429 178.730 176.300 0.003 0.000 1.067 33 M CA 1.677 56.981 55.300 0.008 0.000 1.116 33 M CB -0.368 32.243 32.600 0.017 0.000 1.348 33 M HN 0.225 nan 8.290 nan 0.000 0.407 34 A N 0.428 123.241 122.820 -0.012 0.000 1.902 34 A HA -0.087 4.224 4.320 -0.014 0.000 0.217 34 A C 2.361 179.928 177.584 -0.028 0.000 1.181 34 A CA 2.008 54.034 52.037 -0.018 0.000 0.623 34 A CB -0.975 17.990 19.000 -0.058 0.000 0.818 34 A HN 0.514 nan 8.150 nan 0.000 0.443 35 A N -0.368 122.429 122.820 -0.039 0.000 1.972 35 A HA 0.193 4.504 4.320 -0.014 0.000 0.219 35 A C 2.446 179.999 177.584 -0.052 0.000 1.169 35 A CA 1.980 53.989 52.037 -0.048 0.000 0.635 35 A CB -0.832 18.142 19.000 -0.043 0.000 0.810 35 A HN 1.012 nan 8.150 nan 0.000 0.446 36 A N -0.276 122.518 122.820 -0.043 0.000 1.897 36 A HA 0.275 4.587 4.320 -0.014 0.000 0.215 36 A C 2.466 179.978 177.584 -0.120 0.000 1.181 36 A CA 1.719 53.722 52.037 -0.056 0.000 0.620 36 A CB -0.878 18.109 19.000 -0.021 0.000 0.821 36 A HN 0.958 nan 8.150 nan 0.000 0.443 37 A N -0.039 122.722 122.820 -0.097 0.000 1.930 37 A HA 0.211 4.522 4.320 -0.014 0.000 0.217 37 A C 2.475 179.931 177.584 -0.213 0.000 1.175 37 A CA 1.883 53.807 52.037 -0.188 0.000 0.627 37 A CB -0.943 18.087 19.000 0.050 0.000 0.815 37 A HN 0.983 nan 8.150 nan 0.000 0.443 38 A N -0.091 122.695 122.820 -0.056 0.000 1.902 38 A HA -0.218 4.093 4.320 -0.014 0.000 0.217 38 A C 1.834 179.380 177.584 -0.064 0.000 1.181 38 A CA 2.160 54.185 52.037 -0.020 0.000 0.623 38 A CB -0.716 18.239 19.000 -0.076 0.000 0.818 38 A HN 0.568 nan 8.150 nan 0.000 0.443 39 D N -0.689 119.648 120.400 -0.107 0.000 2.183 39 D HA 0.077 4.709 4.640 -0.014 0.000 0.203 39 D C 1.901 178.129 176.300 -0.120 0.000 0.969 39 D CA 1.101 55.045 54.000 -0.093 0.000 0.842 39 D CB -0.123 40.631 40.800 -0.077 0.000 0.957 39 D HN 0.352 nan 8.370 nan 0.000 0.484 40 A N 0.181 122.829 122.820 -0.287 0.000 2.121 40 A HA -0.123 4.188 4.320 -0.014 0.000 0.218 40 A C 1.958 179.320 177.584 -0.370 0.000 1.154 40 A CA 0.468 52.232 52.037 -0.454 0.000 0.679 40 A CB -1.091 17.294 19.000 -1.026 0.000 0.795 40 A HN 0.558 nan 8.150 nan 0.000 0.458 41 W N 1.953 122.976 121.300 -0.461 0.000 2.338 41 W HA -0.215 4.435 4.660 -0.018 0.000 0.304 41 W C 1.991 178.512 176.519 0.004 0.000 1.212 41 W CA 2.249 59.476 57.345 -0.196 0.000 1.264 41 W CB -0.510 28.837 29.460 -0.187 0.000 1.142 41 W HN 0.509 nan 8.180 nan 0.000 0.512 42 S N -0.094 115.772 115.700 0.277 0.000 2.603 42 S HA 0.335 4.797 4.470 -0.014 0.000 0.220 42 S C 0.757 175.447 174.600 0.150 0.000 0.967 42 S CA 0.234 58.554 58.200 0.201 0.000 0.920 42 S CB -0.530 62.730 63.200 0.100 0.000 0.773 42 S HN 0.211 nan 8.310 nan 0.000 0.529 43 A N 1.392 124.327 122.820 0.191 0.000 2.322 43 A HA 0.597 4.908 4.320 -0.014 0.000 0.269 43 A C 0.191 177.829 177.584 0.091 0.000 1.094 43 A CA -0.384 51.747 52.037 0.157 0.000 0.807 43 A CB 0.320 19.441 19.000 0.201 0.000 1.047 43 A HN 0.303 nan 8.150 nan 0.000 0.487 44 T N 4.286 118.813 114.554 -0.045 0.000 2.788 44 T HA 0.524 4.865 4.350 -0.014 0.000 0.296 44 T C -2.561 171.991 174.700 -0.247 0.000 1.009 44 T CA -0.801 61.173 62.100 -0.210 0.000 0.949 44 T CB 1.014 69.798 68.868 -0.141 0.000 0.946 44 T HN 0.584 nan 8.240 nan 0.000 0.453 45 P HA 0.218 nan 4.420 nan 0.000 0.271 45 P C -2.189 175.003 177.300 -0.181 0.000 1.218 45 P CA -1.494 61.427 63.100 -0.298 0.000 0.780 45 P CB 0.593 32.011 31.700 -0.470 0.000 0.901 46 P HA -0.169 nan 4.420 nan 0.000 0.217 46 P C 1.220 178.486 177.300 -0.056 0.000 1.151 46 P CA 2.022 65.090 63.100 -0.053 0.000 0.849 46 P CB -0.053 31.636 31.700 -0.019 0.000 0.787 47 K N -1.115 119.258 120.400 -0.046 0.000 2.439 47 K HA 0.049 4.361 4.320 -0.014 0.000 0.197 47 K C 1.258 177.830 176.600 -0.048 0.000 1.041 47 K CA 0.630 56.906 56.287 -0.019 0.000 0.970 47 K CB -0.187 32.335 32.500 0.036 0.000 0.773 47 K HN 0.215 nan 8.250 nan 0.000 0.479 48 L N 0.043 121.185 121.223 -0.135 0.000 2.818 48 L HA 0.134 4.465 4.340 -0.014 0.000 0.243 48 L C 1.273 178.055 176.870 -0.146 0.000 1.185 48 L CA -0.018 54.720 54.840 -0.170 0.000 0.988 48 L CB 0.235 42.093 42.059 -0.334 0.000 1.292 48 L HN 0.095 nan 8.230 nan 0.000 0.519 49 E N 0.911 121.046 120.200 -0.107 0.000 2.274 49 E HA -0.195 4.147 4.350 -0.014 0.000 0.194 49 E C 1.237 177.799 176.600 -0.063 0.000 0.996 49 E CA 1.200 57.549 56.400 -0.086 0.000 0.840 49 E CB 0.304 29.966 29.700 -0.063 0.000 0.772 49 E HN 0.523 nan 8.360 nan 0.000 0.491 50 D N -0.236 120.132 120.400 -0.052 0.000 2.339 50 D HA -0.037 4.595 4.640 -0.014 0.000 0.217 50 D C 0.038 176.315 176.300 -0.038 0.000 1.050 50 D CA 0.140 54.118 54.000 -0.037 0.000 0.856 50 D CB 0.191 40.977 40.800 -0.024 0.000 0.922 50 D HN -0.124 nan 8.370 nan 0.000 0.518 51 K N 1.024 121.391 120.400 -0.055 0.000 2.098 51 K HA 0.306 4.617 4.320 -0.014 0.000 0.258 51 K C 0.519 177.083 176.600 -0.059 0.000 0.973 51 K CA -0.539 55.716 56.287 -0.053 0.000 0.898 51 K CB 1.552 34.013 32.500 -0.066 0.000 1.057 51 K HN 0.132 nan 8.250 nan 0.000 0.447 52 S N 0.820 116.492 115.700 -0.046 0.000 2.572 52 S HA 0.124 4.586 4.470 -0.014 0.000 0.279 52 S C -1.758 172.797 174.600 -0.075 0.000 1.341 52 S CA -0.877 57.296 58.200 -0.046 0.000 1.043 52 S CB 0.703 63.888 63.200 -0.025 0.000 0.887 52 S HN 0.270 nan 8.310 nan 0.000 0.516 53 P HA -0.067 nan 4.420 nan 0.000 0.217 53 P C -0.061 177.132 177.300 -0.179 0.000 1.148 53 P CA 1.380 64.421 63.100 -0.098 0.000 0.828 53 P CB -0.112 31.554 31.700 -0.057 0.000 0.783 54 D N -1.825 118.482 120.400 -0.156 0.000 2.463 54 D HA 0.046 4.677 4.640 -0.014 0.000 0.224 54 D C 0.139 176.372 176.300 -0.112 0.000 1.174 54 D CA -0.073 53.773 54.000 -0.256 0.000 0.829 54 D CB -0.180 40.621 40.800 0.002 0.000 0.993 54 D HN 0.115 nan 8.370 nan 0.000 0.497 55 S N 0.378 116.023 115.700 -0.091 0.000 2.573 55 S HA 0.071 4.532 4.470 -0.014 0.000 0.277 55 S C -1.248 173.402 174.600 0.085 0.000 1.346 55 S CA -0.960 57.244 58.200 0.007 0.000 1.034 55 S CB 1.155 64.342 63.200 -0.022 0.000 0.879 55 S HN -0.078 nan 8.310 nan 0.000 0.528 56 P HA -0.133 nan 4.420 nan 0.000 0.216 56 P C 0.960 178.346 177.300 0.143 0.000 1.150 56 P CA 1.405 64.611 63.100 0.177 0.000 0.843 56 P CB -0.035 31.734 31.700 0.115 0.000 0.787 57 E N -0.939 119.310 120.200 0.082 0.000 2.077 57 E HA -0.128 4.213 4.350 -0.014 0.000 0.193 57 E C 2.195 178.728 176.600 -0.111 0.000 0.989 57 E CA 1.268 57.693 56.400 0.041 0.000 0.800 57 E CB -0.679 29.032 29.700 0.018 0.000 0.746 57 E HN 0.115 nan 8.360 nan 0.000 0.452 58 M N -0.062 119.467 119.600 -0.119 0.000 2.156 58 M HA -0.096 4.375 4.480 -0.014 0.000 0.264 58 M C 1.992 178.268 176.300 -0.040 0.000 1.067 58 M CA 1.484 56.695 55.300 -0.148 0.000 1.131 58 M CB -0.877 31.604 32.600 -0.198 0.000 1.368 58 M HN 0.228 nan 8.290 nan 0.000 0.416 59 H N -0.375 118.726 119.070 0.051 0.000 2.319 59 H HA -0.174 4.379 4.556 -0.004 0.000 0.299 59 H C 1.749 177.141 175.328 0.107 0.000 1.092 59 H CA 2.070 58.172 56.048 0.090 0.000 1.302 59 H CB -0.550 29.266 29.762 0.089 0.000 1.373 59 H HN 0.411 nan 8.280 nan 0.000 0.497 60 D N -0.075 120.462 120.400 0.228 0.000 2.144 60 D HA -0.154 4.478 4.640 -0.014 0.000 0.200 60 D C 2.199 178.618 176.300 0.199 0.000 0.978 60 D CA 0.471 54.607 54.000 0.226 0.000 0.833 60 D CB -0.336 40.623 40.800 0.264 0.000 0.961 60 D HN 0.157 nan 8.370 nan 0.000 0.470 61 F N 1.350 121.224 119.950 -0.127 0.000 2.069 61 F HA -0.104 4.413 4.527 -0.017 0.000 0.298 61 F C 2.267 177.927 175.800 -0.233 0.000 1.113 61 F CA 1.636 59.469 58.000 -0.279 0.000 1.214 61 F CB -0.190 38.493 39.000 -0.528 0.000 0.978 61 F HN -0.145 nan 8.300 nan 0.000 0.474 62 R N -0.990 119.420 120.500 -0.149 0.000 2.096 62 R HA -0.211 4.121 4.340 -0.014 0.000 0.235 62 R C 2.450 178.421 176.300 -0.548 0.000 1.127 62 R CA 1.422 57.225 56.100 -0.495 0.000 0.968 62 R CB -1.025 29.008 30.300 -0.446 0.000 0.861 62 R HN 0.490 nan 8.270 nan 0.000 0.440 63 H N 0.120 119.079 119.070 -0.185 0.000 2.421 63 H HA -0.078 4.476 4.556 -0.003 0.000 0.298 63 H C 1.896 177.181 175.328 -0.073 0.000 1.087 63 H CA 1.578 57.653 56.048 0.046 0.000 1.330 63 H CB 0.063 29.905 29.762 0.134 0.000 1.388 63 H HN 0.312 nan 8.280 nan 0.000 0.526 64 G N -0.195 108.458 108.800 -0.244 0.000 2.418 64 G HA2 -0.244 3.708 3.960 -0.014 0.000 0.217 64 G HA3 -0.244 3.708 3.960 -0.014 0.000 0.217 64 G C 1.582 176.201 174.900 -0.468 0.000 1.158 64 G CA 0.538 45.406 45.100 -0.388 0.000 0.771 64 G HN 0.387 nan 8.290 nan 0.000 0.545 65 F N -1.268 118.418 119.950 -0.440 0.000 2.234 65 F HA 0.048 4.567 4.527 -0.014 0.000 0.299 65 F C 2.441 178.145 175.800 -0.160 0.000 1.087 65 F CA 0.286 58.076 58.000 -0.351 0.000 1.340 65 F CB -0.041 38.674 39.000 -0.475 0.000 1.031 65 F HN 0.109 nan 8.300 nan 0.000 0.500 66 W N 1.336 122.436 121.300 -0.333 0.000 2.355 66 W HA -0.166 4.487 4.660 -0.012 0.000 0.309 66 W C 2.169 178.617 176.519 -0.120 0.000 1.206 66 W CA 1.410 58.688 57.345 -0.112 0.000 1.284 66 W CB -0.886 28.458 29.460 -0.193 0.000 1.145 66 W HN 0.010 nan 8.180 nan 0.000 0.502 67 I N -0.134 120.384 120.570 -0.087 0.000 2.179 67 I HA -0.341 3.821 4.170 -0.014 0.000 0.242 67 I C 2.444 178.552 176.117 -0.015 0.000 1.088 67 I CA 1.262 62.481 61.300 -0.136 0.000 1.357 67 I CB -0.986 36.891 38.000 -0.204 0.000 1.051 67 I HN -0.100 nan 8.210 nan 0.000 0.409 68 L N 0.955 122.178 121.223 -0.000 0.000 2.042 68 L HA -0.206 4.126 4.340 -0.014 0.000 0.210 68 L C 2.331 179.258 176.870 0.096 0.000 1.076 68 L CA 1.858 56.721 54.840 0.038 0.000 0.749 68 L CB -0.395 41.694 42.059 0.049 0.000 0.893 68 L HN 0.110 nan 8.230 nan 0.000 0.432 69 I N -0.671 120.000 120.570 0.169 0.000 2.226 69 I HA -0.253 3.908 4.170 -0.014 0.000 0.245 69 I C 2.452 178.674 176.117 0.175 0.000 1.100 69 I CA 1.423 62.836 61.300 0.188 0.000 1.374 69 I CB -0.984 37.190 38.000 0.291 0.000 1.057 69 I HN 0.435 nan 8.210 nan 0.000 0.413 70 G N -0.264 108.650 108.800 0.190 0.000 2.440 70 G HA2 -0.262 3.690 3.960 -0.014 0.000 0.218 70 G HA3 -0.262 3.690 3.960 -0.014 0.000 0.218 70 G C 1.573 176.536 174.900 0.106 0.000 1.154 70 G CA 0.547 45.738 45.100 0.152 0.000 0.767 70 G HN 0.417 nan 8.290 nan 0.000 0.552 71 Q N -0.418 119.422 119.800 0.067 0.000 2.137 71 Q HA 0.130 4.461 4.340 -0.014 0.000 0.198 71 Q C 2.607 178.633 176.000 0.043 0.000 0.960 71 Q CA 0.494 56.321 55.803 0.040 0.000 0.847 71 Q CB -0.088 28.660 28.738 0.017 0.000 0.915 71 Q HN 0.516 nan 8.270 nan 0.000 0.448 72 I N -0.050 120.551 120.570 0.051 0.000 2.208 72 I HA -0.333 3.828 4.170 -0.014 0.000 0.245 72 I C 2.304 178.441 176.117 0.033 0.000 1.097 72 I CA 1.424 62.745 61.300 0.034 0.000 1.363 72 I CB -0.326 37.690 38.000 0.028 0.000 1.051 72 I HN 0.326 nan 8.210 nan 0.000 0.413 73 H N 0.573 119.592 119.070 -0.085 0.000 2.387 73 H HA -0.190 4.357 4.556 -0.015 0.000 0.299 73 H C 1.782 176.915 175.328 -0.325 0.000 1.090 73 H CA 1.264 57.177 56.048 -0.226 0.000 1.332 73 H CB 0.274 29.940 29.762 -0.160 0.000 1.386 73 H HN 0.284 nan 8.280 nan 0.000 0.516 74 D N 0.266 120.660 120.400 -0.010 0.000 2.123 74 D HA -0.140 4.491 4.640 -0.014 0.000 0.196 74 D C 2.191 178.503 176.300 0.020 0.000 0.992 74 D CA 1.162 55.170 54.000 0.014 0.000 0.833 74 D CB -0.406 40.416 40.800 0.037 0.000 0.954 74 D HN 0.492 nan 8.370 nan 0.000 0.455 75 A N 0.678 123.506 122.820 0.013 0.000 1.930 75 A HA -0.114 4.197 4.320 -0.014 0.000 0.217 75 A C 2.174 179.770 177.584 0.019 0.000 1.175 75 A CA 0.831 52.880 52.037 0.020 0.000 0.627 75 A CB -0.659 18.351 19.000 0.017 0.000 0.815 75 A HN 0.226 nan 8.150 nan 0.000 0.443 76 L N -0.340 120.875 121.223 -0.013 0.000 2.012 76 L HA -0.205 4.127 4.340 -0.014 0.000 0.210 76 L C 2.271 179.175 176.870 0.057 0.000 1.073 76 L CA 2.531 57.368 54.840 -0.006 0.000 0.748 76 L CB -0.854 41.184 42.059 -0.036 0.000 0.891 76 L HN 0.594 nan 8.230 nan 0.000 0.431 77 H N -1.221 117.900 119.070 0.085 0.000 2.353 77 H HA -0.150 4.397 4.556 -0.015 0.000 0.300 77 H C 2.261 177.603 175.328 0.023 0.000 1.090 77 H CA 1.426 57.496 56.048 0.037 0.000 1.327 77 H CB -0.124 29.629 29.762 -0.015 0.000 1.383 77 H HN 0.312 nan 8.280 nan 0.000 0.508 78 L N 0.300 121.607 121.223 0.140 0.000 2.013 78 L HA -0.250 4.081 4.340 -0.014 0.000 0.212 78 L C 2.889 179.797 176.870 0.063 0.000 1.073 78 L CA 0.958 55.845 54.840 0.078 0.000 0.753 78 L CB -0.523 41.568 42.059 0.054 0.000 0.890 78 L HN 0.366 nan 8.230 nan 0.000 0.432 79 A N 0.227 123.084 122.820 0.061 0.000 1.902 79 A HA -0.246 4.065 4.320 -0.014 0.000 0.217 79 A C 1.984 179.600 177.584 0.053 0.000 1.181 79 A CA 2.282 54.348 52.037 0.048 0.000 0.623 79 A CB -0.792 18.232 19.000 0.040 0.000 0.818 79 A HN 0.482 nan 8.150 nan 0.000 0.443 80 N N -0.294 118.451 118.700 0.076 0.000 2.381 80 N HA -0.092 4.639 4.740 -0.014 0.000 0.182 80 N C 1.308 176.849 175.510 0.052 0.000 1.025 80 N CA 1.219 54.313 53.050 0.073 0.000 0.888 80 N CB -0.120 38.434 38.487 0.112 0.000 0.965 80 N HN 0.641 nan 8.380 nan 0.000 0.438 81 E N -0.775 119.455 120.200 0.050 0.000 2.489 81 E HA 0.127 4.468 4.350 -0.014 0.000 0.193 81 E C 0.817 177.432 176.600 0.025 0.000 1.057 81 E CA 0.125 56.544 56.400 0.031 0.000 0.866 81 E CB 0.217 29.934 29.700 0.029 0.000 0.916 81 E HN 0.374 nan 8.360 nan 0.000 0.500 82 G N 2.127 110.943 108.800 0.028 0.000 2.148 82 G HA2 -0.336 3.616 3.960 -0.014 0.000 0.254 82 G HA3 -0.336 3.616 3.960 -0.014 0.000 0.254 82 G C 0.129 175.041 174.900 0.020 0.000 0.981 82 G CA 0.106 45.219 45.100 0.022 0.000 0.670 82 G HN 0.207 nan 8.290 nan 0.000 0.528 83 K N 0.921 121.336 120.400 0.024 0.000 2.333 83 K HA 0.477 4.788 4.320 -0.014 0.000 0.241 83 K C 1.698 178.311 176.600 0.021 0.000 1.193 83 K CA -0.311 55.989 56.287 0.021 0.000 1.142 83 K CB 0.991 33.505 32.500 0.022 0.000 1.731 83 K HN 0.141 nan 8.250 nan 0.000 0.344 84 V N 1.437 121.362 119.914 0.018 0.000 2.255 84 V HA -0.302 3.809 4.120 -0.014 0.000 0.247 84 V C 2.185 178.288 176.094 0.015 0.000 1.051 84 V CA 1.740 64.050 62.300 0.017 0.000 1.018 84 V CB -0.244 31.588 31.823 0.014 0.000 0.641 84 V HN 0.580 nan 8.190 nan 0.000 0.445 85 K N -0.473 119.935 120.400 0.013 0.000 2.097 85 K HA -0.218 4.094 4.320 -0.014 0.000 0.206 85 K C 2.267 178.875 176.600 0.013 0.000 1.049 85 K CA 1.656 57.950 56.287 0.012 0.000 0.933 85 K CB -0.145 32.361 32.500 0.010 0.000 0.717 85 K HN 0.531 nan 8.250 nan 0.000 0.442 86 E N 0.167 120.375 120.200 0.014 0.000 2.110 86 E HA -0.175 4.167 4.350 -0.014 0.000 0.193 86 E C 1.748 178.359 176.600 0.018 0.000 0.988 86 E CA 0.966 57.376 56.400 0.015 0.000 0.804 86 E CB 0.033 29.743 29.700 0.016 0.000 0.745 86 E HN 0.335 nan 8.360 nan 0.000 0.458 87 A N 0.517 123.349 122.820 0.020 0.000 1.929 87 A HA -0.174 4.137 4.320 -0.014 0.000 0.216 87 A C 2.019 179.614 177.584 0.018 0.000 1.176 87 A CA 1.156 53.206 52.037 0.022 0.000 0.628 87 A CB -0.340 18.675 19.000 0.025 0.000 0.816 87 A HN 0.265 nan 8.150 nan 0.000 0.444 88 Q N -0.613 119.196 119.800 0.016 0.000 2.084 88 Q HA -0.104 4.227 4.340 -0.014 0.000 0.202 88 Q C 2.401 178.409 176.000 0.013 0.000 0.978 88 Q CA 1.370 57.181 55.803 0.014 0.000 0.844 88 Q CB -0.337 28.408 28.738 0.013 0.000 0.898 88 Q HN 0.688 nan 8.270 nan 0.000 0.426 89 A N 0.895 123.722 122.820 0.012 0.000 1.898 89 A HA -0.068 4.243 4.320 -0.014 0.000 0.216 89 A C 2.277 179.867 177.584 0.010 0.000 1.181 89 A CA 1.414 53.458 52.037 0.011 0.000 0.620 89 A CB -0.718 18.288 19.000 0.010 0.000 0.819 89 A HN 0.392 nan 8.150 nan 0.000 0.442 90 A N 0.017 122.844 122.820 0.012 0.000 1.908 90 A HA 0.125 4.436 4.320 -0.014 0.000 0.218 90 A C 2.496 180.087 177.584 0.012 0.000 1.181 90 A CA 2.162 54.206 52.037 0.012 0.000 0.627 90 A CB -1.006 18.004 19.000 0.017 0.000 0.818 90 A HN 1.038 nan 8.150 nan 0.000 0.445 91 A N -0.727 122.101 122.820 0.013 0.000 1.902 91 A HA -0.159 4.153 4.320 -0.014 0.000 0.217 91 A C 1.997 179.589 177.584 0.013 0.000 1.181 91 A CA 1.729 53.775 52.037 0.014 0.000 0.623 91 A CB -0.469 18.540 19.000 0.015 0.000 0.818 91 A HN 0.432 nan 8.150 nan 0.000 0.443 92 E N -0.237 119.971 120.200 0.012 0.000 2.085 92 E HA -0.190 4.151 4.350 -0.014 0.000 0.194 92 E C 2.083 178.688 176.600 0.008 0.000 0.994 92 E CA 1.073 57.480 56.400 0.012 0.000 0.801 92 E CB -0.266 29.440 29.700 0.011 0.000 0.743 92 E HN 0.555 nan 8.360 nan 0.000 0.453 93 Q N -0.101 119.703 119.800 0.006 0.000 2.364 93 Q HA -0.083 4.248 4.340 -0.014 0.000 0.207 93 Q C 2.011 178.009 176.000 -0.004 0.000 0.970 93 Q CA 0.256 56.059 55.803 0.001 0.000 0.888 93 Q CB -0.086 28.653 28.738 0.001 0.000 0.951 93 Q HN 0.193 nan 8.270 nan 0.000 0.469 94 L N 0.879 122.101 121.223 -0.001 0.000 2.187 94 L HA -0.187 4.145 4.340 -0.014 0.000 0.213 94 L C 1.978 178.838 176.870 -0.017 0.000 1.100 94 L CA 1.596 56.432 54.840 -0.006 0.000 0.765 94 L CB -0.544 41.518 42.059 0.005 0.000 0.904 94 L HN 0.112 nan 8.230 nan 0.000 0.437 95 K N -1.344 119.053 120.400 -0.006 0.000 2.211 95 K HA -0.162 4.149 4.320 -0.014 0.000 0.204 95 K C 1.909 178.494 176.600 -0.025 0.000 1.047 95 K CA 1.584 57.868 56.287 -0.004 0.000 0.935 95 K CB -0.274 32.235 32.500 0.014 0.000 0.728 95 K HN 0.330 nan 8.250 nan 0.000 0.452 96 T N 0.473 115.010 114.554 -0.028 0.000 2.788 96 T HA -0.102 4.239 4.350 -0.014 0.000 0.268 96 T C 1.812 176.471 174.700 -0.068 0.000 1.044 96 T CA 1.662 63.739 62.100 -0.038 0.000 1.139 96 T CB -0.159 68.692 68.868 -0.028 0.000 0.867 96 T HN 0.289 nan 8.240 nan 0.000 0.454 97 T N 0.966 115.473 114.554 -0.079 0.000 2.896 97 T HA -0.044 4.298 4.350 -0.014 0.000 0.263 97 T C 2.334 176.917 174.700 -0.195 0.000 1.050 97 T CA 0.739 62.769 62.100 -0.117 0.000 1.140 97 T CB -0.561 68.251 68.868 -0.094 0.000 0.877 97 T HN 0.452 nan 8.240 nan 0.000 0.457 98 C N 1.932 121.117 119.300 -0.191 0.000 2.413 98 C HA -0.086 4.365 4.460 -0.014 0.000 0.277 98 C C 2.768 177.423 174.990 -0.558 0.000 1.228 98 C CA 0.866 59.674 59.018 -0.349 0.000 1.731 98 C CB -1.320 26.334 27.740 -0.144 0.000 2.042 98 C HN 0.632 nan 8.230 nan 0.000 0.468 99 N N 1.023 119.590 118.700 -0.222 0.000 2.188 99 N HA -0.049 4.682 4.740 -0.014 0.000 0.184 99 N C 1.676 177.121 175.510 -0.109 0.000 1.018 99 N CA 1.574 54.576 53.050 -0.079 0.000 0.858 99 N CB -0.269 38.220 38.487 0.002 0.000 0.989 99 N HN 0.426 nan 8.380 nan 0.000 0.426 100 A N -0.091 122.645 122.820 -0.140 0.000 1.908 100 A HA -0.188 4.123 4.320 -0.014 0.000 0.218 100 A C 2.752 180.241 177.584 -0.158 0.000 1.181 100 A CA 1.663 53.625 52.037 -0.125 0.000 0.627 100 A CB -1.473 17.461 19.000 -0.110 0.000 0.818 100 A HN 0.600 nan 8.150 nan 0.000 0.445 101 C N -0.897 118.271 119.300 -0.219 0.000 2.476 101 C HA -0.045 4.406 4.460 -0.014 0.000 0.278 101 C C 2.540 177.510 174.990 -0.033 0.000 1.274 101 C CA 1.260 60.181 59.018 -0.161 0.000 1.713 101 C CB -1.592 25.970 27.740 -0.296 0.000 2.039 101 C HN 0.753 nan 8.230 nan 0.000 0.484 102 H N -0.251 118.807 119.070 -0.020 0.000 2.353 102 H HA -0.181 4.367 4.556 -0.013 0.000 0.298 102 H C 2.451 177.763 175.328 -0.027 0.000 1.103 102 H CA 1.878 57.932 56.048 0.011 0.000 1.293 102 H CB -0.045 29.721 29.762 0.008 0.000 1.372 102 H HN 0.524 nan 8.280 nan 0.000 0.501 103 Q N 1.000 120.827 119.800 0.046 0.000 2.084 103 Q HA -0.133 4.199 4.340 -0.014 0.000 0.202 103 Q C 2.083 178.013 176.000 -0.116 0.000 0.978 103 Q CA 1.354 57.140 55.803 -0.028 0.000 0.844 103 Q CB -0.061 28.648 28.738 -0.049 0.000 0.898 103 Q HN 0.536 nan 8.270 nan 0.000 0.426 104 K N -0.785 119.452 120.400 -0.270 0.000 2.044 104 K HA -0.072 4.240 4.320 -0.014 0.000 0.204 104 K C 1.509 177.826 176.600 -0.472 0.000 1.049 104 K CA 1.186 57.121 56.287 -0.585 0.000 0.945 104 K CB 0.085 31.810 32.500 -1.292 0.000 0.724 104 K HN 0.237 nan 8.250 nan 0.000 0.440 105 Y N -0.613 119.741 120.300 0.090 0.000 2.471 105 Y HA 0.233 4.772 4.550 -0.018 0.000 0.249 105 Y C 1.035 176.986 175.900 0.086 0.000 1.116 105 Y CA -0.893 57.262 58.100 0.092 0.000 1.240 105 Y CB 0.735 39.302 38.460 0.179 0.000 1.251 105 Y HN -0.120 nan 8.280 nan 0.000 0.527 106 R N 0.000 120.626 120.500 0.210 0.000 2.786 106 R HA 0.000 4.331 4.340 -0.014 0.000 0.208 106 R CA 0.000 56.187 56.100 0.144 0.000 0.921 106 R CB 0.000 30.377 30.300 0.128 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535