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_B 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 D N 0.220 120.622 120.400 0.004 0.000 2.371 2 D HA 0.178 4.816 4.640 -0.005 0.000 0.242 2 D C 1.108 177.419 176.300 0.019 0.000 1.218 2 D CA -0.382 53.623 54.000 0.009 0.000 0.945 2 D CB 0.892 41.698 40.800 0.010 0.000 1.137 2 D HN 0.476 nan 8.370 nan 0.000 0.464 3 L N 1.290 122.534 121.223 0.034 0.000 2.046 3 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 3 L C 2.273 179.190 176.870 0.080 0.000 1.077 3 L CA 1.455 56.337 54.840 0.071 0.000 0.747 3 L CB -0.239 41.888 42.059 0.113 0.000 0.896 3 L HN 0.530 nan 8.230 nan 0.000 0.432 4 E N -0.226 120.009 120.200 0.058 0.000 2.077 4 E HA -0.237 4.110 4.350 -0.005 0.000 0.193 4 E C 1.657 178.284 176.600 0.045 0.000 0.989 4 E CA 1.454 57.885 56.400 0.051 0.000 0.800 4 E CB -0.082 29.638 29.700 0.032 0.000 0.746 4 E HN 0.578 nan 8.360 nan 0.000 0.452 5 D N 0.865 121.285 120.400 0.034 0.000 2.097 5 D HA -0.141 4.497 4.640 -0.005 0.000 0.195 5 D C 1.627 177.947 176.300 0.034 0.000 0.989 5 D CA 0.831 54.847 54.000 0.028 0.000 0.827 5 D CB -0.530 40.281 40.800 0.017 0.000 0.966 5 D HN 0.076 nan 8.370 nan 0.000 0.456 6 N N 0.239 118.960 118.700 0.035 0.000 2.166 6 N HA -0.093 4.644 4.740 -0.005 0.000 0.186 6 N C 1.748 177.301 175.510 0.072 0.000 1.019 6 N CA 0.712 53.785 53.050 0.038 0.000 0.856 6 N CB -0.206 38.289 38.487 0.013 0.000 0.993 6 N HN 0.164 nan 8.380 nan 0.000 0.426 7 M N 0.441 120.099 119.600 0.096 0.000 2.175 7 M HA -0.040 4.437 4.480 -0.005 0.000 0.264 7 M C 1.807 178.162 176.300 0.091 0.000 1.063 7 M CA 1.098 56.473 55.300 0.125 0.000 1.119 7 M CB -0.858 31.828 32.600 0.144 0.000 1.377 7 M HN 0.011 nan 8.290 nan 0.000 0.415 8 E N 0.083 120.321 120.200 0.063 0.000 2.106 8 E HA -0.083 4.264 4.350 -0.005 0.000 0.192 8 E C 1.898 178.525 176.600 0.045 0.000 0.984 8 E CA 1.496 57.925 56.400 0.048 0.000 0.806 8 E CB -0.256 29.464 29.700 0.033 0.000 0.750 8 E HN 0.379 nan 8.360 nan 0.000 0.458 9 T N 1.132 115.712 114.554 0.043 0.000 2.684 9 T HA -0.165 4.182 4.350 -0.005 0.000 0.267 9 T C 1.573 176.300 174.700 0.045 0.000 1.036 9 T CA 1.076 63.198 62.100 0.037 0.000 1.148 9 T CB -0.261 68.626 68.868 0.030 0.000 0.863 9 T HN 0.047 nan 8.240 nan 0.000 0.436 10 L N 1.695 122.955 121.223 0.061 0.000 1.989 10 L HA -0.077 4.261 4.340 -0.005 0.000 0.211 10 L C 2.323 179.232 176.870 0.065 0.000 1.071 10 L CA 1.664 56.546 54.840 0.071 0.000 0.749 10 L CB -1.453 40.667 42.059 0.102 0.000 0.890 10 L HN 0.237 nan 8.230 nan 0.000 0.431 11 N N -0.457 118.285 118.700 0.070 0.000 2.058 11 N HA -0.183 4.554 4.740 -0.005 0.000 0.191 11 N C 1.499 177.035 175.510 0.045 0.000 1.037 11 N CA 1.467 54.554 53.050 0.062 0.000 0.848 11 N CB -0.079 38.444 38.487 0.061 0.000 1.021 11 N HN 0.264 nan 8.380 nan 0.000 0.422 12 D N -0.184 120.239 120.400 0.038 0.000 2.116 12 D HA -0.132 4.505 4.640 -0.005 0.000 0.193 12 D C 1.360 177.676 176.300 0.027 0.000 0.998 12 D CA 1.217 55.234 54.000 0.029 0.000 0.836 12 D CB -0.619 40.197 40.800 0.025 0.000 0.951 12 D HN 0.413 nan 8.370 nan 0.000 0.449 13 N N -0.378 118.339 118.700 0.029 0.000 2.409 13 N HA -0.028 4.709 4.740 -0.005 0.000 0.179 13 N C 1.544 177.069 175.510 0.026 0.000 1.032 13 N CA -0.038 53.028 53.050 0.026 0.000 0.898 13 N CB 0.060 38.562 38.487 0.025 0.000 0.971 13 N HN 0.009 nan 8.380 nan 0.000 0.441 14 L N 1.394 122.636 121.223 0.032 0.000 2.056 14 L HA -0.076 4.262 4.340 -0.005 0.000 0.207 14 L C 1.533 178.419 176.870 0.025 0.000 1.078 14 L CA 1.721 56.579 54.840 0.030 0.000 0.749 14 L CB -0.159 41.922 42.059 0.037 0.000 0.901 14 L HN 0.024 nan 8.230 nan 0.000 0.433 15 K N -1.447 118.968 120.400 0.025 0.000 2.155 15 K HA -0.065 4.252 4.320 -0.005 0.000 0.203 15 K C 1.942 178.552 176.600 0.018 0.000 1.052 15 K CA 1.247 57.547 56.287 0.021 0.000 0.948 15 K CB -0.300 32.212 32.500 0.021 0.000 0.728 15 K HN 0.201 nan 8.250 nan 0.000 0.448 16 V N 1.975 121.899 119.914 0.018 0.000 2.332 16 V HA -0.254 3.864 4.120 -0.005 0.000 0.248 16 V C 2.174 178.276 176.094 0.014 0.000 1.055 16 V CA 1.656 63.965 62.300 0.015 0.000 1.038 16 V CB -0.394 31.439 31.823 0.015 0.000 0.651 16 V HN 0.259 nan 8.190 nan 0.000 0.450 17 I N -0.238 120.342 120.570 0.016 0.000 2.226 17 I HA -0.239 3.928 4.170 -0.005 0.000 0.245 17 I C 2.513 178.638 176.117 0.013 0.000 1.100 17 I CA 1.595 62.904 61.300 0.015 0.000 1.374 17 I CB -0.344 37.666 38.000 0.016 0.000 1.057 17 I HN 0.377 nan 8.210 nan 0.000 0.413 18 E N 0.754 120.963 120.200 0.014 0.000 2.077 18 E HA -0.217 4.131 4.350 -0.005 0.000 0.193 18 E C 1.849 178.456 176.600 0.011 0.000 0.989 18 E CA 1.061 57.469 56.400 0.013 0.000 0.800 18 E CB -0.026 29.683 29.700 0.014 0.000 0.746 18 E HN 0.440 nan 8.360 nan 0.000 0.452 19 K N 0.360 120.767 120.400 0.011 0.000 2.426 19 K HA 0.193 4.510 4.320 -0.005 0.000 0.193 19 K C 0.515 177.120 176.600 0.009 0.000 1.028 19 K CA -0.043 56.250 56.287 0.010 0.000 1.047 19 K CB 0.567 33.073 32.500 0.010 0.000 0.821 19 K HN -0.006 nan 8.250 nan 0.000 0.513 20 A N 1.756 124.582 122.820 0.010 0.000 2.445 20 A HA -0.014 4.303 4.320 -0.005 0.000 0.242 20 A C 0.476 178.065 177.584 0.008 0.000 1.075 20 A CA 0.094 52.137 52.037 0.009 0.000 0.777 20 A CB 0.320 19.325 19.000 0.010 0.000 1.013 20 A HN 0.070 nan 8.150 nan 0.000 0.493 21 D N -0.551 119.854 120.400 0.008 0.000 2.449 21 D HA 0.101 4.738 4.640 -0.005 0.000 0.210 21 D C -0.321 175.983 176.300 0.007 0.000 1.094 21 D CA 0.527 54.531 54.000 0.007 0.000 0.846 21 D CB 0.027 40.831 40.800 0.006 0.000 1.003 21 D HN 0.776 nan 8.370 nan 0.000 0.504 22 N N -1.808 116.896 118.700 0.007 0.000 2.610 22 N HA 0.502 5.239 4.740 -0.005 0.000 0.264 22 N C 0.393 175.908 175.510 0.008 0.000 1.348 22 N CA -0.389 52.666 53.050 0.007 0.000 0.819 22 N CB 1.116 39.607 38.487 0.007 0.000 1.521 22 N HN -0.208 nan 8.380 nan 0.000 0.497 23 A N 0.523 123.348 122.820 0.009 0.000 1.902 23 A HA 0.023 4.340 4.320 -0.005 0.000 0.217 23 A C 2.156 179.745 177.584 0.009 0.000 1.181 23 A CA 2.097 54.140 52.037 0.010 0.000 0.623 23 A CB -1.522 17.485 19.000 0.011 0.000 0.818 23 A HN 0.867 nan 8.150 nan 0.000 0.443 24 A N -0.947 121.878 122.820 0.009 0.000 1.908 24 A HA -0.275 4.042 4.320 -0.005 0.000 0.218 24 A C 2.159 179.748 177.584 0.007 0.000 1.181 24 A CA 1.920 53.962 52.037 0.008 0.000 0.627 24 A CB -0.631 18.373 19.000 0.007 0.000 0.818 24 A HN 0.653 nan 8.150 nan 0.000 0.445 25 Q N -0.724 119.081 119.800 0.008 0.000 2.050 25 Q HA -0.130 4.207 4.340 -0.005 0.000 0.202 25 Q C 2.172 178.177 176.000 0.009 0.000 0.980 25 Q CA 1.862 57.670 55.803 0.008 0.000 0.840 25 Q CB -0.246 28.497 28.738 0.008 0.000 0.898 25 Q HN 0.518 nan 8.270 nan 0.000 0.424 26 V N 0.929 120.849 119.914 0.009 0.000 2.270 26 V HA -0.270 3.848 4.120 -0.005 0.000 0.245 26 V C 2.113 178.212 176.094 0.009 0.000 1.043 26 V CA 1.706 64.012 62.300 0.010 0.000 1.014 26 V CB -0.513 31.316 31.823 0.010 0.000 0.645 26 V HN 0.308 nan 8.190 nan 0.000 0.447 27 K N 0.034 120.439 120.400 0.007 0.000 2.015 27 K HA -0.313 4.005 4.320 -0.005 0.000 0.216 27 K C 2.127 178.729 176.600 0.004 0.000 1.052 27 K CA 2.255 58.544 56.287 0.005 0.000 0.937 27 K CB -0.631 31.872 32.500 0.005 0.000 0.719 27 K HN 0.615 nan 8.250 nan 0.000 0.446 28 D N 0.253 120.656 120.400 0.005 0.000 2.104 28 D HA -0.187 4.451 4.640 -0.005 0.000 0.194 28 D C 1.756 178.060 176.300 0.007 0.000 0.994 28 D CA 1.588 55.591 54.000 0.005 0.000 0.830 28 D CB 0.092 40.896 40.800 0.006 0.000 0.959 28 D HN 0.216 nan 8.370 nan 0.000 0.452 29 A N 0.763 123.589 122.820 0.010 0.000 1.930 29 A HA -0.068 4.250 4.320 -0.005 0.000 0.217 29 A C 2.632 180.225 177.584 0.015 0.000 1.175 29 A CA 0.804 52.849 52.037 0.013 0.000 0.627 29 A CB -0.687 18.322 19.000 0.015 0.000 0.815 29 A HN 0.350 nan 8.150 nan 0.000 0.443 30 L N -0.795 120.435 121.223 0.013 0.000 2.056 30 L HA -0.138 4.199 4.340 -0.005 0.000 0.207 30 L C 2.796 179.673 176.870 0.012 0.000 1.078 30 L CA 1.645 56.494 54.840 0.014 0.000 0.749 30 L CB -0.851 41.213 42.059 0.009 0.000 0.901 30 L HN 0.345 nan 8.230 nan 0.000 0.433 31 T N -0.206 114.351 114.554 0.005 0.000 2.665 31 T HA -0.239 4.108 4.350 -0.005 0.000 0.268 31 T C 1.873 176.576 174.700 0.004 0.000 1.035 31 T CA 1.491 63.591 62.100 0.000 0.000 1.151 31 T CB -0.156 68.710 68.868 -0.004 0.000 0.862 31 T HN 0.297 nan 8.240 nan 0.000 0.438 32 K N 0.569 120.974 120.400 0.008 0.000 2.057 32 K HA 0.032 4.349 4.320 -0.005 0.000 0.207 32 K C 2.413 179.023 176.600 0.017 0.000 1.049 32 K CA 1.250 57.543 56.287 0.011 0.000 0.931 32 K CB -0.269 32.238 32.500 0.012 0.000 0.714 32 K HN 0.340 nan 8.250 nan 0.000 0.440 33 M N 0.386 120.000 119.600 0.024 0.000 2.117 33 M HA -0.155 4.322 4.480 -0.005 0.000 0.262 33 M C 2.424 178.747 176.300 0.038 0.000 1.065 33 M CA 1.546 56.867 55.300 0.036 0.000 1.114 33 M CB -0.336 32.290 32.600 0.042 0.000 1.361 33 M HN 0.227 nan 8.290 nan 0.000 0.408 34 A N 0.389 123.226 122.820 0.030 0.000 1.902 34 A HA -0.096 4.222 4.320 -0.005 0.000 0.217 34 A C 2.352 179.943 177.584 0.012 0.000 1.181 34 A CA 2.008 54.062 52.037 0.028 0.000 0.623 34 A CB -0.951 18.058 19.000 0.014 0.000 0.818 34 A HN 0.505 nan 8.150 nan 0.000 0.443 35 A N -0.298 122.524 122.820 0.002 0.000 1.898 35 A HA 0.214 4.531 4.320 -0.005 0.000 0.216 35 A C 2.493 180.070 177.584 -0.011 0.000 1.181 35 A CA 1.939 53.971 52.037 -0.009 0.000 0.620 35 A CB -0.954 18.041 19.000 -0.008 0.000 0.819 35 A HN 1.029 nan 8.150 nan 0.000 0.442 36 A N -0.096 122.724 122.820 0.001 0.000 1.902 36 A HA 0.170 4.487 4.320 -0.005 0.000 0.217 36 A C 2.492 180.059 177.584 -0.028 0.000 1.181 36 A CA 2.079 54.114 52.037 -0.002 0.000 0.623 36 A CB -0.958 18.057 19.000 0.024 0.000 0.818 36 A HN 0.997 nan 8.150 nan 0.000 0.443 37 A N -0.234 122.587 122.820 0.001 0.000 1.898 37 A HA 0.232 4.549 4.320 -0.005 0.000 0.216 37 A C 2.503 180.028 177.584 -0.097 0.000 1.181 37 A CA 1.900 53.933 52.037 -0.008 0.000 0.620 37 A CB -1.006 18.071 19.000 0.129 0.000 0.819 37 A HN 1.035 nan 8.150 nan 0.000 0.442 38 A N -0.189 122.613 122.820 -0.030 0.000 1.933 38 A HA -0.200 4.117 4.320 -0.005 0.000 0.218 38 A C 1.849 179.399 177.584 -0.058 0.000 1.175 38 A CA 2.176 54.191 52.037 -0.036 0.000 0.628 38 A CB -0.601 18.373 19.000 -0.044 0.000 0.814 38 A HN 0.494 nan 8.150 nan 0.000 0.444 39 D N -0.526 119.830 120.400 -0.073 0.000 2.224 39 D HA 0.102 4.739 4.640 -0.005 0.000 0.205 39 D C 1.911 178.140 176.300 -0.119 0.000 0.965 39 D CA 1.096 55.055 54.000 -0.067 0.000 0.852 39 D CB -0.142 40.631 40.800 -0.046 0.000 0.947 39 D HN 0.325 nan 8.370 nan 0.000 0.494 40 A N -0.668 121.998 122.820 -0.257 0.000 2.067 40 A HA -0.091 4.226 4.320 -0.005 0.000 0.219 40 A C 1.997 179.217 177.584 -0.606 0.000 1.158 40 A CA 0.734 52.488 52.037 -0.473 0.000 0.661 40 A CB -1.294 17.246 19.000 -0.768 0.000 0.801 40 A HN 0.469 nan 8.150 nan 0.000 0.452 41 W N 1.777 122.671 121.300 -0.677 0.000 2.308 41 W HA -0.315 4.344 4.660 -0.002 0.000 0.301 41 W C 2.508 178.888 176.519 -0.233 0.000 1.220 41 W CA 2.778 59.827 57.345 -0.492 0.000 1.240 41 W CB -0.035 29.233 29.460 -0.318 0.000 1.142 41 W HN 0.462 nan 8.180 nan 0.000 0.521 42 S N -1.005 114.737 115.700 0.070 0.000 2.558 42 S HA 0.377 4.845 4.470 -0.005 0.000 0.217 42 S C 0.819 175.423 174.600 0.006 0.000 0.975 42 S CA 0.082 58.323 58.200 0.068 0.000 0.912 42 S CB -0.605 62.641 63.200 0.077 0.000 0.776 42 S HN 0.207 nan 8.310 nan 0.000 0.526 43 A N 1.757 124.581 122.820 0.007 0.000 2.371 43 A HA 0.555 4.873 4.320 -0.005 0.000 0.257 43 A C 0.221 177.821 177.584 0.026 0.000 1.089 43 A CA -0.267 51.794 52.037 0.039 0.000 0.794 43 A CB 0.156 19.203 19.000 0.079 0.000 1.029 43 A HN 0.278 nan 8.150 nan 0.000 0.488 44 T N 4.906 119.414 114.554 -0.076 0.000 2.756 44 T HA 0.536 4.883 4.350 -0.005 0.000 0.290 44 T C -2.453 172.098 174.700 -0.248 0.000 0.985 44 T CA -0.772 61.198 62.100 -0.217 0.000 0.955 44 T CB 1.017 69.785 68.868 -0.167 0.000 0.930 44 T HN 0.607 nan 8.240 nan 0.000 0.451 45 P HA 0.281 nan 4.420 nan 0.000 0.274 45 P C -2.274 174.897 177.300 -0.215 0.000 1.231 45 P CA -1.745 61.166 63.100 -0.314 0.000 0.790 45 P CB 0.723 32.122 31.700 -0.502 0.000 0.951 46 P HA -0.123 nan 4.420 nan 0.000 0.218 46 P C 1.086 178.341 177.300 -0.075 0.000 1.148 46 P CA 1.743 64.798 63.100 -0.076 0.000 0.822 46 P CB -0.056 31.620 31.700 -0.039 0.000 0.784 47 K N -0.840 119.519 120.400 -0.068 0.000 2.504 47 K HA 0.087 4.404 4.320 -0.005 0.000 0.195 47 K C 1.244 177.805 176.600 -0.065 0.000 1.036 47 K CA 0.735 57.001 56.287 -0.036 0.000 0.984 47 K CB -0.085 32.429 32.500 0.024 0.000 0.788 47 K HN 0.322 nan 8.250 nan 0.000 0.488 48 L N -0.015 121.115 121.223 -0.155 0.000 2.959 48 L HA 0.167 4.505 4.340 -0.005 0.000 0.259 48 L C 1.368 178.136 176.870 -0.171 0.000 1.185 48 L CA -0.034 54.688 54.840 -0.198 0.000 0.998 48 L CB 0.246 42.071 42.059 -0.391 0.000 1.337 48 L HN 0.059 nan 8.230 nan 0.000 0.555 49 E N 0.723 120.846 120.200 -0.129 0.000 2.153 49 E HA -0.187 4.160 4.350 -0.005 0.000 0.194 49 E C 0.804 177.358 176.600 -0.077 0.000 0.988 49 E CA 1.072 57.411 56.400 -0.101 0.000 0.811 49 E CB 0.228 29.883 29.700 -0.076 0.000 0.746 49 E HN 0.480 nan 8.360 nan 0.000 0.466 50 D N 0.566 120.927 120.400 -0.065 0.000 2.363 50 D HA -0.025 4.612 4.640 -0.005 0.000 0.220 50 D C 0.231 176.504 176.300 -0.046 0.000 0.994 50 D CA 0.617 54.590 54.000 -0.046 0.000 0.890 50 D CB 0.260 41.040 40.800 -0.033 0.000 0.906 50 D HN 0.027 nan 8.370 nan 0.000 0.530 51 K N 1.169 121.530 120.400 -0.065 0.000 2.118 51 K HA 0.289 4.606 4.320 -0.005 0.000 0.267 51 K C 0.288 176.848 176.600 -0.067 0.000 0.991 51 K CA -0.410 55.839 56.287 -0.063 0.000 0.916 51 K CB 1.604 34.052 32.500 -0.087 0.000 1.041 51 K HN -0.201 nan 8.250 nan 0.000 0.455 52 S N 3.383 119.055 115.700 -0.047 0.000 2.552 52 S HA 0.001 4.468 4.470 -0.005 0.000 0.289 52 S C -1.483 173.074 174.600 -0.072 0.000 1.304 52 S CA -0.873 57.300 58.200 -0.044 0.000 1.063 52 S CB 0.267 63.455 63.200 -0.020 0.000 0.848 52 S HN 0.356 nan 8.310 nan 0.000 0.499 53 P HA -0.092 nan 4.420 nan 0.000 0.218 53 P C 0.340 177.559 177.300 -0.134 0.000 1.146 53 P CA 1.114 64.155 63.100 -0.098 0.000 0.813 53 P CB 0.148 31.809 31.700 -0.065 0.000 0.778 54 D N -1.331 119.007 120.400 -0.102 0.000 2.772 54 D HA 0.080 4.717 4.640 -0.005 0.000 0.272 54 D C -0.143 176.134 176.300 -0.040 0.000 1.314 54 D CA -0.167 53.748 54.000 -0.142 0.000 0.835 54 D CB -0.204 40.575 40.800 -0.035 0.000 1.080 54 D HN 0.036 nan 8.370 nan 0.000 0.482 55 S N -0.643 115.031 115.700 -0.044 0.000 2.614 55 S HA 0.306 4.774 4.470 -0.005 0.000 0.265 55 S C -1.314 173.387 174.600 0.167 0.000 1.303 55 S CA -0.853 57.375 58.200 0.047 0.000 1.000 55 S CB 1.477 64.675 63.200 -0.003 0.000 0.935 55 S HN -0.038 nan 8.310 nan 0.000 0.551 56 P HA -0.148 nan 4.420 nan 0.000 0.216 56 P C 1.095 178.485 177.300 0.149 0.000 1.153 56 P CA 1.415 64.625 63.100 0.182 0.000 0.858 56 P CB 0.011 31.767 31.700 0.094 0.000 0.789 57 E N -1.115 119.135 120.200 0.084 0.000 2.077 57 E HA -0.132 4.216 4.350 -0.005 0.000 0.193 57 E C 2.210 178.776 176.600 -0.057 0.000 0.989 57 E CA 1.363 57.797 56.400 0.055 0.000 0.800 57 E CB -0.535 29.180 29.700 0.026 0.000 0.746 57 E HN 0.043 nan 8.360 nan 0.000 0.452 58 M N -0.150 119.389 119.600 -0.102 0.000 2.175 58 M HA -0.124 4.353 4.480 -0.005 0.000 0.264 58 M C 1.954 178.168 176.300 -0.143 0.000 1.063 58 M CA 1.497 56.690 55.300 -0.178 0.000 1.119 58 M CB -0.854 31.610 32.600 -0.226 0.000 1.377 58 M HN 0.256 nan 8.290 nan 0.000 0.415 59 H N -0.557 118.479 119.070 -0.056 0.000 2.319 59 H HA -0.163 4.389 4.556 -0.005 0.000 0.299 59 H C 1.707 177.034 175.328 -0.002 0.000 1.092 59 H CA 2.038 58.068 56.048 -0.031 0.000 1.302 59 H CB -0.340 29.443 29.762 0.036 0.000 1.373 59 H HN 0.383 nan 8.280 nan 0.000 0.497 60 D N 0.089 120.591 120.400 0.170 0.000 2.144 60 D HA -0.154 4.484 4.640 -0.005 0.000 0.200 60 D C 2.185 178.573 176.300 0.147 0.000 0.978 60 D CA 0.415 54.520 54.000 0.174 0.000 0.833 60 D CB -0.358 40.577 40.800 0.224 0.000 0.961 60 D HN 0.127 nan 8.370 nan 0.000 0.470 61 F N 1.546 121.372 119.950 -0.208 0.000 2.046 61 F HA -0.099 4.424 4.527 -0.006 0.000 0.297 61 F C 2.252 177.857 175.800 -0.325 0.000 1.123 61 F CA 1.712 59.472 58.000 -0.401 0.000 1.199 61 F CB -0.274 38.339 39.000 -0.645 0.000 0.972 61 F HN -0.130 nan 8.300 nan 0.000 0.474 62 R N -1.013 119.248 120.500 -0.399 0.000 2.148 62 R HA -0.189 4.149 4.340 -0.005 0.000 0.227 62 R C 2.415 178.356 176.300 -0.598 0.000 1.103 62 R CA 1.161 56.799 56.100 -0.770 0.000 0.983 62 R CB -0.931 28.625 30.300 -1.241 0.000 0.874 62 R HN 0.492 nan 8.270 nan 0.000 0.451 63 H N 0.413 119.300 119.070 -0.306 0.000 2.387 63 H HA -0.075 4.478 4.556 -0.005 0.000 0.299 63 H C 1.931 177.276 175.328 0.029 0.000 1.090 63 H CA 1.767 57.844 56.048 0.049 0.000 1.332 63 H CB 0.009 29.888 29.762 0.194 0.000 1.386 63 H HN 0.295 nan 8.280 nan 0.000 0.516 64 G N -0.245 108.487 108.800 -0.114 0.000 2.442 64 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.219 64 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.219 64 G C 1.606 176.307 174.900 -0.331 0.000 1.141 64 G CA 0.607 45.558 45.100 -0.248 0.000 0.763 64 G HN 0.382 nan 8.290 nan 0.000 0.554 65 F N -0.773 119.015 119.950 -0.270 0.000 2.186 65 F HA 0.011 4.537 4.527 -0.002 0.000 0.299 65 F C 2.570 178.415 175.800 0.074 0.000 1.090 65 F CA 0.413 58.318 58.000 -0.160 0.000 1.307 65 F CB -0.115 38.723 39.000 -0.271 0.000 1.019 65 F HN 0.067 nan 8.300 nan 0.000 0.489 66 W N 0.474 121.882 121.300 0.180 0.000 2.335 66 W HA -0.207 4.450 4.660 -0.005 0.000 0.311 66 W C 2.337 178.843 176.519 -0.021 0.000 1.213 66 W CA 0.911 58.309 57.345 0.088 0.000 1.274 66 W CB -1.118 28.328 29.460 -0.024 0.000 1.148 66 W HN -0.027 nan 8.180 nan 0.000 0.498 67 I N -0.224 120.411 120.570 0.109 0.000 2.179 67 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 67 I C 2.373 178.536 176.117 0.075 0.000 1.088 67 I CA 1.256 62.585 61.300 0.049 0.000 1.357 67 I CB -1.719 36.288 38.000 0.012 0.000 1.051 67 I HN -0.019 nan 8.210 nan 0.000 0.409 68 L N 0.951 122.218 121.223 0.073 0.000 2.056 68 L HA -0.125 4.212 4.340 -0.005 0.000 0.207 68 L C 2.416 179.363 176.870 0.129 0.000 1.078 68 L CA 1.638 56.527 54.840 0.082 0.000 0.749 68 L CB -0.428 41.674 42.059 0.071 0.000 0.901 68 L HN 0.051 nan 8.230 nan 0.000 0.433 69 I N -0.366 120.316 120.570 0.187 0.000 2.163 69 I HA -0.266 3.901 4.170 -0.005 0.000 0.243 69 I C 2.484 178.702 176.117 0.169 0.000 1.085 69 I CA 1.446 62.854 61.300 0.181 0.000 1.347 69 I CB -1.112 37.025 38.000 0.228 0.000 1.044 69 I HN 0.454 nan 8.210 nan 0.000 0.408 70 G N -0.139 108.763 108.800 0.169 0.000 2.440 70 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.218 70 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.218 70 G C 1.568 176.545 174.900 0.128 0.000 1.154 70 G CA 0.590 45.791 45.100 0.169 0.000 0.767 70 G HN 0.418 nan 8.290 nan 0.000 0.552 71 Q N -0.349 119.504 119.800 0.089 0.000 2.079 71 Q HA 0.067 4.405 4.340 -0.005 0.000 0.200 71 Q C 2.624 178.654 176.000 0.050 0.000 0.974 71 Q CA 0.821 56.655 55.803 0.052 0.000 0.840 71 Q CB -0.156 28.606 28.738 0.040 0.000 0.898 71 Q HN 0.524 nan 8.270 nan 0.000 0.430 72 I N 0.226 120.840 120.570 0.074 0.000 2.208 72 I HA -0.346 3.822 4.170 -0.005 0.000 0.245 72 I C 2.556 178.718 176.117 0.075 0.000 1.097 72 I CA 1.425 62.764 61.300 0.066 0.000 1.363 72 I CB -0.497 37.546 38.000 0.072 0.000 1.051 72 I HN 0.389 nan 8.210 nan 0.000 0.413 73 H N 0.590 119.658 119.070 -0.004 0.000 2.319 73 H HA -0.282 4.271 4.556 -0.005 0.000 0.297 73 H C 1.826 177.135 175.328 -0.032 0.000 1.097 73 H CA 2.377 58.401 56.048 -0.040 0.000 1.285 73 H CB 0.028 29.787 29.762 -0.005 0.000 1.368 73 H HN 0.343 nan 8.280 nan 0.000 0.495 74 D N -0.155 120.126 120.400 -0.199 0.000 2.149 74 D HA -0.032 4.605 4.640 -0.005 0.000 0.201 74 D C 2.349 178.624 176.300 -0.042 0.000 0.972 74 D CA 1.251 55.150 54.000 -0.168 0.000 0.835 74 D CB -0.231 40.499 40.800 -0.116 0.000 0.966 74 D HN 0.489 nan 8.370 nan 0.000 0.476 75 A N 0.369 123.176 122.820 -0.022 0.000 1.933 75 A HA -0.122 4.195 4.320 -0.005 0.000 0.218 75 A C 2.280 179.863 177.584 -0.001 0.000 1.175 75 A CA 0.866 52.903 52.037 -0.001 0.000 0.628 75 A CB -0.867 18.137 19.000 0.008 0.000 0.814 75 A HN 0.415 nan 8.150 nan 0.000 0.444 76 L N -1.286 119.922 121.223 -0.025 0.000 2.017 76 L HA -0.203 4.134 4.340 -0.005 0.000 0.208 76 L C 2.669 179.514 176.870 -0.040 0.000 1.073 76 L CA 1.651 56.463 54.840 -0.046 0.000 0.745 76 L CB -0.565 41.450 42.059 -0.075 0.000 0.894 76 L HN 0.496 nan 8.230 nan 0.000 0.432 77 H N -0.050 119.015 119.070 -0.008 0.000 2.319 77 H HA -0.209 4.344 4.556 -0.005 0.000 0.297 77 H C 2.383 177.700 175.328 -0.017 0.000 1.097 77 H CA 1.787 57.825 56.048 -0.017 0.000 1.285 77 H CB -0.408 29.320 29.762 -0.058 0.000 1.368 77 H HN 0.356 nan 8.280 nan 0.000 0.495 78 L N -0.016 121.266 121.223 0.100 0.000 2.012 78 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 78 L C 2.912 179.805 176.870 0.038 0.000 1.073 78 L CA 1.182 56.052 54.840 0.050 0.000 0.748 78 L CB -0.590 41.485 42.059 0.027 0.000 0.891 78 L HN 0.230 nan 8.230 nan 0.000 0.431 79 A N 0.244 123.082 122.820 0.031 0.000 1.902 79 A HA -0.230 4.088 4.320 -0.005 0.000 0.217 79 A C 1.966 179.567 177.584 0.028 0.000 1.181 79 A CA 2.067 54.117 52.037 0.023 0.000 0.623 79 A CB -0.885 18.124 19.000 0.014 0.000 0.818 79 A HN 0.562 nan 8.150 nan 0.000 0.443 80 N N -0.274 118.449 118.700 0.039 0.000 2.205 80 N HA -0.166 4.572 4.740 -0.005 0.000 0.186 80 N C 1.298 176.835 175.510 0.046 0.000 1.015 80 N CA 1.285 54.364 53.050 0.047 0.000 0.862 80 N CB -0.169 38.363 38.487 0.075 0.000 0.986 80 N HN 0.639 nan 8.380 nan 0.000 0.429 81 E N -0.235 119.994 120.200 0.047 0.000 2.481 81 E HA 0.045 4.392 4.350 -0.005 0.000 0.195 81 E C 0.948 177.560 176.600 0.020 0.000 1.047 81 E CA 0.143 56.562 56.400 0.031 0.000 0.867 81 E CB 0.262 29.978 29.700 0.026 0.000 0.858 81 E HN 0.441 nan 8.360 nan 0.000 0.513 82 G N 2.154 110.967 108.800 0.020 0.000 2.132 82 G HA2 -0.308 3.650 3.960 -0.005 0.000 0.234 82 G HA3 -0.308 3.650 3.960 -0.005 0.000 0.234 82 G C 0.083 174.990 174.900 0.012 0.000 0.989 82 G CA -0.073 45.035 45.100 0.015 0.000 0.676 82 G HN 0.173 nan 8.290 nan 0.000 0.522 83 K N 1.017 121.426 120.400 0.014 0.000 2.333 83 K HA 0.469 4.786 4.320 -0.005 0.000 0.241 83 K C 1.637 178.244 176.600 0.011 0.000 1.193 83 K CA -0.341 55.953 56.287 0.011 0.000 1.142 83 K CB 1.064 33.571 32.500 0.011 0.000 1.731 83 K HN 0.137 nan 8.250 nan 0.000 0.344 84 V N 1.556 121.476 119.914 0.010 0.000 2.270 84 V HA -0.263 3.854 4.120 -0.005 0.000 0.245 84 V C 2.190 178.290 176.094 0.009 0.000 1.043 84 V CA 1.525 63.831 62.300 0.010 0.000 1.014 84 V CB -0.197 31.631 31.823 0.009 0.000 0.645 84 V HN 0.585 nan 8.190 nan 0.000 0.447 85 K N 0.509 120.914 120.400 0.007 0.000 2.063 85 K HA -0.198 4.119 4.320 -0.005 0.000 0.208 85 K C 2.101 178.705 176.600 0.007 0.000 1.048 85 K CA 1.755 58.046 56.287 0.007 0.000 0.928 85 K CB -0.486 32.018 32.500 0.006 0.000 0.713 85 K HN 0.708 nan 8.250 nan 0.000 0.442 86 E N 0.543 120.747 120.200 0.007 0.000 2.152 86 E HA -0.072 4.275 4.350 -0.005 0.000 0.192 86 E C 1.953 178.558 176.600 0.007 0.000 0.983 86 E CA 0.942 57.346 56.400 0.006 0.000 0.818 86 E CB -0.332 29.371 29.700 0.004 0.000 0.758 86 E HN 0.178 nan 8.360 nan 0.000 0.467 87 A N 1.714 124.539 122.820 0.009 0.000 1.930 87 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 87 A C 2.248 179.838 177.584 0.010 0.000 1.175 87 A CA 1.475 53.518 52.037 0.010 0.000 0.627 87 A CB -0.518 18.490 19.000 0.012 0.000 0.815 87 A HN 0.238 nan 8.150 nan 0.000 0.443 88 Q N -0.631 119.175 119.800 0.010 0.000 2.124 88 Q HA -0.099 4.238 4.340 -0.005 0.000 0.202 88 Q C 2.373 178.379 176.000 0.010 0.000 0.977 88 Q CA 1.345 57.154 55.803 0.010 0.000 0.850 88 Q CB -0.357 28.387 28.738 0.010 0.000 0.901 88 Q HN 0.698 nan 8.270 nan 0.000 0.429 89 A N 0.971 123.796 122.820 0.008 0.000 1.897 89 A HA -0.045 4.272 4.320 -0.005 0.000 0.215 89 A C 2.302 179.891 177.584 0.007 0.000 1.181 89 A CA 1.342 53.383 52.037 0.007 0.000 0.620 89 A CB -0.734 18.270 19.000 0.006 0.000 0.821 89 A HN 0.382 nan 8.150 nan 0.000 0.443 90 A N 0.039 122.863 122.820 0.007 0.000 1.940 90 A HA 0.105 4.422 4.320 -0.005 0.000 0.219 90 A C 2.474 180.064 177.584 0.010 0.000 1.176 90 A CA 2.164 54.205 52.037 0.008 0.000 0.631 90 A CB -0.968 18.035 19.000 0.006 0.000 0.814 90 A HN 1.042 nan 8.150 nan 0.000 0.446 91 A N -0.647 122.180 122.820 0.012 0.000 1.902 91 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 91 A C 2.006 179.598 177.584 0.014 0.000 1.181 91 A CA 1.678 53.724 52.037 0.015 0.000 0.623 91 A CB -0.435 18.575 19.000 0.016 0.000 0.818 91 A HN 0.462 nan 8.150 nan 0.000 0.443 92 E N -0.109 120.098 120.200 0.012 0.000 2.077 92 E HA -0.216 4.131 4.350 -0.005 0.000 0.193 92 E C 2.212 178.817 176.600 0.009 0.000 0.989 92 E CA 1.485 57.891 56.400 0.011 0.000 0.800 92 E CB -0.336 29.369 29.700 0.010 0.000 0.746 92 E HN 0.785 nan 8.360 nan 0.000 0.452 93 Q N 0.191 119.996 119.800 0.007 0.000 2.124 93 Q HA -0.159 4.178 4.340 -0.005 0.000 0.202 93 Q C 2.243 178.245 176.000 0.003 0.000 0.977 93 Q CA 1.281 57.087 55.803 0.005 0.000 0.850 93 Q CB -0.237 28.505 28.738 0.006 0.000 0.901 93 Q HN 0.219 nan 8.270 nan 0.000 0.429 94 L N -0.853 120.373 121.223 0.005 0.000 2.362 94 L HA -0.019 4.318 4.340 -0.005 0.000 0.219 94 L C 1.449 178.313 176.870 -0.010 0.000 1.134 94 L CA 1.453 56.294 54.840 0.002 0.000 0.807 94 L CB -0.434 41.632 42.059 0.012 0.000 0.927 94 L HN -0.109 nan 8.230 nan 0.000 0.447 95 K N 0.358 120.755 120.400 -0.005 0.000 2.160 95 K HA -0.146 4.172 4.320 -0.005 0.000 0.206 95 K C 1.850 178.434 176.600 -0.027 0.000 1.047 95 K CA 1.924 58.205 56.287 -0.009 0.000 0.930 95 K CB -0.613 31.891 32.500 0.007 0.000 0.720 95 K HN 0.594 nan 8.250 nan 0.000 0.450 96 T N 0.233 114.775 114.554 -0.021 0.000 2.759 96 T HA -0.136 4.211 4.350 -0.005 0.000 0.269 96 T C 1.905 176.575 174.700 -0.051 0.000 1.042 96 T CA 1.790 63.874 62.100 -0.027 0.000 1.140 96 T CB -0.415 68.445 68.868 -0.014 0.000 0.864 96 T HN 0.247 nan 8.240 nan 0.000 0.455 97 T N 1.585 116.104 114.554 -0.058 0.000 2.812 97 T HA -0.090 4.257 4.350 -0.005 0.000 0.264 97 T C 2.423 177.016 174.700 -0.178 0.000 1.042 97 T CA 1.178 63.223 62.100 -0.092 0.000 1.140 97 T CB -0.765 68.062 68.868 -0.067 0.000 0.870 97 T HN 0.511 nan 8.240 nan 0.000 0.445 98 C N 2.138 121.325 119.300 -0.188 0.000 2.393 98 C HA -0.142 4.315 4.460 -0.005 0.000 0.276 98 C C 2.620 177.310 174.990 -0.500 0.000 1.215 98 C CA 0.786 59.591 59.018 -0.354 0.000 1.743 98 C CB -1.629 26.002 27.740 -0.181 0.000 2.044 98 C HN 0.653 nan 8.230 nan 0.000 0.464 99 N N 1.477 120.054 118.700 -0.206 0.000 2.084 99 N HA -0.088 4.649 4.740 -0.005 0.000 0.190 99 N C 1.947 177.406 175.510 -0.086 0.000 1.030 99 N CA 1.259 54.259 53.050 -0.083 0.000 0.849 99 N CB -0.299 38.179 38.487 -0.015 0.000 1.012 99 N HN 0.549 nan 8.380 nan 0.000 0.423 100 A N 0.645 123.404 122.820 -0.103 0.000 1.908 100 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 100 A C 2.523 180.043 177.584 -0.107 0.000 1.181 100 A CA 1.359 53.344 52.037 -0.086 0.000 0.627 100 A CB -1.220 17.739 19.000 -0.069 0.000 0.818 100 A HN 0.579 nan 8.150 nan 0.000 0.445 101 C N -0.858 118.353 119.300 -0.148 0.000 2.466 101 C HA -0.062 4.395 4.460 -0.005 0.000 0.278 101 C C 2.537 177.555 174.990 0.048 0.000 1.288 101 C CA 1.277 60.250 59.018 -0.076 0.000 1.722 101 C CB -1.613 26.007 27.740 -0.200 0.000 2.017 101 C HN 0.745 nan 8.230 nan 0.000 0.488 102 H N -0.320 118.757 119.070 0.011 0.000 2.319 102 H HA -0.177 4.376 4.556 -0.006 0.000 0.299 102 H C 2.441 177.759 175.328 -0.017 0.000 1.092 102 H CA 1.836 57.900 56.048 0.027 0.000 1.302 102 H CB -0.172 29.602 29.762 0.021 0.000 1.373 102 H HN 0.590 nan 8.280 nan 0.000 0.497 103 Q N 0.593 120.432 119.800 0.066 0.000 2.135 103 Q HA -0.164 4.173 4.340 -0.005 0.000 0.204 103 Q C 1.869 177.811 176.000 -0.096 0.000 0.981 103 Q CA 1.439 57.233 55.803 -0.014 0.000 0.856 103 Q CB 0.140 28.858 28.738 -0.034 0.000 0.902 103 Q HN 0.474 nan 8.270 nan 0.000 0.425 104 K N -1.370 118.897 120.400 -0.221 0.000 2.202 104 K HA -0.016 4.301 4.320 -0.005 0.000 0.201 104 K C 1.057 177.367 176.600 -0.484 0.000 1.051 104 K CA 0.815 56.806 56.287 -0.495 0.000 0.977 104 K CB 0.385 32.318 32.500 -0.944 0.000 0.792 104 K HN 0.227 nan 8.250 nan 0.000 0.469 105 Y N -0.276 120.071 120.300 0.079 0.000 2.426 105 Y HA 0.214 4.765 4.550 0.001 0.000 0.249 105 Y C 1.044 176.979 175.900 0.059 0.000 1.103 105 Y CA -0.804 57.337 58.100 0.068 0.000 1.256 105 Y CB 0.790 39.335 38.460 0.142 0.000 1.208 105 Y HN -0.123 nan 8.280 nan 0.000 0.519 106 R N 0.000 120.619 120.500 0.199 0.000 2.786 106 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 106 R CA 0.000 56.175 56.100 0.125 0.000 0.921 106 R CB 0.000 30.360 30.300 0.101 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535