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 3hnj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWLLIG AIHDALHLAN EGKVKEAQKA AELLKAICNA 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 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N 0.082 120.487 120.400 0.007 0.000 2.361 2 D HA 0.182 4.803 4.640 -0.033 0.000 0.239 2 D C 1.480 177.797 176.300 0.029 0.000 1.200 2 D CA -0.257 53.752 54.000 0.015 0.000 0.915 2 D CB 0.935 41.744 40.800 0.015 0.000 1.170 2 D HN 0.466 nan 8.370 nan 0.000 0.444 3 L N 1.710 122.960 121.223 0.046 0.000 2.012 3 L HA -0.253 4.068 4.340 -0.033 0.000 0.210 3 L C 1.941 178.863 176.870 0.086 0.000 1.073 3 L CA 1.660 56.551 54.840 0.085 0.000 0.748 3 L CB -0.128 42.005 42.059 0.123 0.000 0.891 3 L HN 0.465 nan 8.230 nan 0.000 0.431 4 E N -0.074 120.162 120.200 0.061 0.000 2.085 4 E HA -0.233 4.097 4.350 -0.033 0.000 0.194 4 E C 1.755 178.383 176.600 0.047 0.000 0.994 4 E CA 1.559 57.990 56.400 0.052 0.000 0.801 4 E CB -0.181 29.538 29.700 0.032 0.000 0.743 4 E HN 0.497 nan 8.360 nan 0.000 0.453 5 D N 0.165 120.587 120.400 0.037 0.000 2.144 5 D HA -0.093 4.528 4.640 -0.033 0.000 0.200 5 D C 1.491 177.813 176.300 0.036 0.000 0.978 5 D CA 0.701 54.718 54.000 0.030 0.000 0.833 5 D CB -0.315 40.497 40.800 0.019 0.000 0.961 5 D HN 0.102 nan 8.370 nan 0.000 0.470 6 N N 0.246 118.971 118.700 0.042 0.000 2.188 6 N HA -0.069 4.652 4.740 -0.033 0.000 0.184 6 N C 1.770 177.326 175.510 0.078 0.000 1.018 6 N CA 0.611 53.689 53.050 0.045 0.000 0.858 6 N CB -0.117 38.386 38.487 0.028 0.000 0.989 6 N HN 0.158 nan 8.380 nan 0.000 0.426 7 M N 0.964 120.624 119.600 0.101 0.000 2.175 7 M HA -0.037 4.423 4.480 -0.033 0.000 0.264 7 M C 1.634 177.988 176.300 0.089 0.000 1.063 7 M CA 1.109 56.483 55.300 0.124 0.000 1.119 7 M CB -0.782 31.900 32.600 0.137 0.000 1.377 7 M HN 0.052 nan 8.290 nan 0.000 0.415 8 E N -0.246 119.992 120.200 0.063 0.000 2.106 8 E HA -0.086 4.245 4.350 -0.033 0.000 0.192 8 E C 2.031 178.658 176.600 0.044 0.000 0.984 8 E CA 1.350 57.778 56.400 0.047 0.000 0.806 8 E CB -0.482 29.238 29.700 0.034 0.000 0.750 8 E HN 0.453 nan 8.360 nan 0.000 0.458 9 T N 1.912 116.492 114.554 0.043 0.000 2.746 9 T HA -0.116 4.214 4.350 -0.033 0.000 0.267 9 T C 1.825 176.551 174.700 0.043 0.000 1.039 9 T CA 0.573 62.695 62.100 0.036 0.000 1.142 9 T CB -0.111 68.775 68.868 0.029 0.000 0.866 9 T HN -0.009 nan 8.240 nan 0.000 0.444 10 L N 1.894 123.152 121.223 0.060 0.000 1.994 10 L HA -0.033 4.288 4.340 -0.033 0.000 0.208 10 L C 2.355 179.262 176.870 0.061 0.000 1.071 10 L CA 1.619 56.500 54.840 0.068 0.000 0.745 10 L CB -1.515 40.603 42.059 0.098 0.000 0.892 10 L HN 0.237 nan 8.230 nan 0.000 0.431 11 N N -0.234 118.507 118.700 0.067 0.000 2.043 11 N HA -0.204 4.516 4.740 -0.033 0.000 0.193 11 N C 1.485 177.020 175.510 0.042 0.000 1.037 11 N CA 1.720 54.806 53.050 0.059 0.000 0.851 11 N CB -0.075 38.448 38.487 0.061 0.000 1.027 11 N HN 0.257 nan 8.380 nan 0.000 0.422 12 D N -0.568 119.854 120.400 0.037 0.000 2.117 12 D HA -0.078 4.543 4.640 -0.033 0.000 0.197 12 D C 1.481 177.796 176.300 0.025 0.000 0.987 12 D CA 1.043 55.060 54.000 0.028 0.000 0.829 12 D CB -0.508 40.307 40.800 0.024 0.000 0.961 12 D HN 0.423 nan 8.370 nan 0.000 0.460 13 N N -0.381 118.335 118.700 0.027 0.000 2.270 13 N HA -0.060 4.660 4.740 -0.033 0.000 0.181 13 N C 1.491 177.015 175.510 0.024 0.000 1.016 13 N CA 0.112 53.176 53.050 0.024 0.000 0.870 13 N CB -0.001 38.500 38.487 0.023 0.000 0.979 13 N HN -0.000 nan 8.380 nan 0.000 0.431 14 L N 1.605 122.845 121.223 0.029 0.000 2.046 14 L HA -0.114 4.207 4.340 -0.033 0.000 0.208 14 L C 1.565 178.449 176.870 0.023 0.000 1.077 14 L CA 1.752 56.608 54.840 0.027 0.000 0.747 14 L CB -0.303 41.775 42.059 0.032 0.000 0.896 14 L HN 0.063 nan 8.230 nan 0.000 0.432 15 K N -1.589 118.825 120.400 0.023 0.000 2.097 15 K HA -0.072 4.228 4.320 -0.033 0.000 0.205 15 K C 1.952 178.562 176.600 0.017 0.000 1.050 15 K CA 1.220 57.519 56.287 0.020 0.000 0.938 15 K CB -0.246 32.267 32.500 0.020 0.000 0.718 15 K HN 0.195 nan 8.250 nan 0.000 0.442 16 V N 1.879 121.803 119.914 0.016 0.000 2.332 16 V HA -0.257 3.843 4.120 -0.033 0.000 0.248 16 V C 2.145 178.247 176.094 0.013 0.000 1.055 16 V CA 1.659 63.968 62.300 0.014 0.000 1.038 16 V CB -0.380 31.451 31.823 0.014 0.000 0.651 16 V HN 0.263 nan 8.190 nan 0.000 0.450 17 I N -0.274 120.304 120.570 0.014 0.000 2.252 17 I HA -0.236 3.914 4.170 -0.033 0.000 0.245 17 I C 2.503 178.628 176.117 0.012 0.000 1.102 17 I CA 1.568 62.876 61.300 0.013 0.000 1.385 17 I CB -0.368 37.641 38.000 0.014 0.000 1.064 17 I HN 0.355 nan 8.210 nan 0.000 0.414 18 E N 0.795 121.002 120.200 0.013 0.000 2.118 18 E HA -0.246 4.085 4.350 -0.033 0.000 0.195 18 E C 1.739 178.346 176.600 0.010 0.000 0.992 18 E CA 1.215 57.623 56.400 0.012 0.000 0.804 18 E CB -0.018 29.690 29.700 0.013 0.000 0.741 18 E HN 0.460 nan 8.360 nan 0.000 0.458 19 K N 0.101 120.507 120.400 0.010 0.000 2.374 19 K HA 0.231 4.532 4.320 -0.033 0.000 0.196 19 K C 0.227 176.832 176.600 0.008 0.000 1.023 19 K CA -0.166 56.127 56.287 0.009 0.000 1.103 19 K CB 0.894 33.400 32.500 0.009 0.000 0.848 19 K HN -0.016 nan 8.250 nan 0.000 0.528 20 A N 1.610 124.436 122.820 0.009 0.000 2.445 20 A HA 0.011 4.311 4.320 -0.033 0.000 0.242 20 A C 0.268 177.856 177.584 0.008 0.000 1.075 20 A CA -0.113 51.929 52.037 0.008 0.000 0.777 20 A CB 0.300 19.305 19.000 0.009 0.000 1.013 20 A HN 0.104 nan 8.150 nan 0.000 0.493 21 D N 0.314 120.719 120.400 0.007 0.000 2.290 21 D HA -0.001 4.620 4.640 -0.033 0.000 0.224 21 D C 0.216 176.519 176.300 0.007 0.000 0.967 21 D CA 1.268 55.272 54.000 0.006 0.000 0.893 21 D CB -0.039 40.764 40.800 0.006 0.000 1.037 21 D HN 0.797 nan 8.370 nan 0.000 0.477 22 N N -0.318 118.386 118.700 0.007 0.000 2.525 22 N HA 0.433 5.153 4.740 -0.033 0.000 0.288 22 N C 0.513 176.028 175.510 0.008 0.000 1.242 22 N CA -0.422 52.633 53.050 0.007 0.000 0.905 22 N CB 0.941 39.432 38.487 0.006 0.000 1.258 22 N HN -0.113 nan 8.380 nan 0.000 0.551 23 A N -0.134 122.691 122.820 0.008 0.000 1.902 23 A HA 0.012 4.312 4.320 -0.033 0.000 0.217 23 A C 2.119 179.708 177.584 0.009 0.000 1.181 23 A CA 2.038 54.081 52.037 0.010 0.000 0.623 23 A CB -1.617 17.389 19.000 0.011 0.000 0.818 23 A HN 0.844 nan 8.150 nan 0.000 0.443 24 A N -0.603 122.222 122.820 0.008 0.000 1.883 24 A HA -0.268 4.032 4.320 -0.033 0.000 0.217 24 A C 2.132 179.720 177.584 0.007 0.000 1.186 24 A CA 1.858 53.899 52.037 0.007 0.000 0.624 24 A CB -0.655 18.349 19.000 0.006 0.000 0.822 24 A HN 0.666 nan 8.150 nan 0.000 0.444 25 Q N -0.575 119.229 119.800 0.007 0.000 2.061 25 Q HA -0.135 4.185 4.340 -0.033 0.000 0.204 25 Q C 2.192 178.196 176.000 0.008 0.000 0.984 25 Q CA 1.858 57.666 55.803 0.007 0.000 0.846 25 Q CB -0.416 28.327 28.738 0.008 0.000 0.902 25 Q HN 0.526 nan 8.270 nan 0.000 0.421 26 V N 1.270 121.189 119.914 0.009 0.000 2.295 26 V HA -0.274 3.827 4.120 -0.033 0.000 0.246 26 V C 2.140 178.239 176.094 0.008 0.000 1.049 26 V CA 1.767 64.073 62.300 0.009 0.000 1.024 26 V CB -0.557 31.272 31.823 0.010 0.000 0.648 26 V HN 0.291 nan 8.190 nan 0.000 0.447 27 K N -0.033 120.371 120.400 0.007 0.000 2.032 27 K HA -0.282 4.018 4.320 -0.033 0.000 0.209 27 K C 2.023 178.625 176.600 0.003 0.000 1.048 27 K CA 2.207 58.496 56.287 0.004 0.000 0.927 27 K CB -0.384 32.119 32.500 0.005 0.000 0.712 27 K HN 0.565 nan 8.250 nan 0.000 0.441 28 D N 0.129 120.531 120.400 0.004 0.000 2.097 28 D HA -0.119 4.502 4.640 -0.033 0.000 0.197 28 D C 1.719 178.022 176.300 0.005 0.000 0.984 28 D CA 1.433 55.435 54.000 0.003 0.000 0.826 28 D CB 0.032 40.835 40.800 0.004 0.000 0.973 28 D HN 0.197 nan 8.370 nan 0.000 0.460 29 A N 0.004 122.829 122.820 0.008 0.000 1.933 29 A HA -0.070 4.230 4.320 -0.033 0.000 0.218 29 A C 2.404 179.995 177.584 0.012 0.000 1.175 29 A CA 1.027 53.070 52.037 0.011 0.000 0.628 29 A CB -0.824 18.184 19.000 0.013 0.000 0.814 29 A HN 0.377 nan 8.150 nan 0.000 0.444 30 L N -0.863 120.366 121.223 0.011 0.000 2.056 30 L HA -0.143 4.177 4.340 -0.033 0.000 0.207 30 L C 2.798 179.672 176.870 0.008 0.000 1.078 30 L CA 1.692 56.539 54.840 0.012 0.000 0.749 30 L CB -0.742 41.322 42.059 0.009 0.000 0.901 30 L HN 0.341 nan 8.230 nan 0.000 0.433 31 T N -0.460 114.095 114.554 0.001 0.000 2.720 31 T HA -0.230 4.101 4.350 -0.033 0.000 0.268 31 T C 1.912 176.611 174.700 -0.002 0.000 1.037 31 T CA 1.406 63.504 62.100 -0.004 0.000 1.144 31 T CB -0.093 68.770 68.868 -0.007 0.000 0.864 31 T HN 0.265 nan 8.240 nan 0.000 0.444 32 K N 0.426 120.828 120.400 0.003 0.000 2.097 32 K HA 0.092 4.392 4.320 -0.033 0.000 0.205 32 K C 2.410 179.017 176.600 0.011 0.000 1.050 32 K CA 1.084 57.374 56.287 0.005 0.000 0.938 32 K CB -0.186 32.318 32.500 0.008 0.000 0.718 32 K HN 0.329 nan 8.250 nan 0.000 0.442 33 M N 0.250 119.861 119.600 0.018 0.000 2.086 33 M HA -0.168 4.293 4.480 -0.033 0.000 0.261 33 M C 2.439 178.756 176.300 0.029 0.000 1.067 33 M CA 1.612 56.930 55.300 0.029 0.000 1.116 33 M CB -0.392 32.229 32.600 0.035 0.000 1.348 33 M HN 0.217 nan 8.290 nan 0.000 0.407 34 A N 0.579 123.411 122.820 0.020 0.000 1.892 34 A HA -0.155 4.145 4.320 -0.033 0.000 0.218 34 A C 2.372 179.953 177.584 -0.005 0.000 1.188 34 A CA 2.231 54.276 52.037 0.013 0.000 0.631 34 A CB -1.084 17.916 19.000 -0.001 0.000 0.822 34 A HN 0.522 nan 8.150 nan 0.000 0.447 35 A N -0.369 122.444 122.820 -0.013 0.000 1.902 35 A HA 0.142 4.442 4.320 -0.033 0.000 0.217 35 A C 2.511 180.078 177.584 -0.028 0.000 1.181 35 A CA 2.241 54.263 52.037 -0.025 0.000 0.623 35 A CB -1.006 17.981 19.000 -0.021 0.000 0.818 35 A HN 1.111 nan 8.150 nan 0.000 0.443 36 A N -0.232 122.581 122.820 -0.011 0.000 1.898 36 A HA 0.205 4.505 4.320 -0.033 0.000 0.216 36 A C 2.510 180.071 177.584 -0.038 0.000 1.181 36 A CA 1.986 54.016 52.037 -0.011 0.000 0.620 36 A CB -1.006 18.006 19.000 0.018 0.000 0.819 36 A HN 1.028 nan 8.150 nan 0.000 0.442 37 A N -0.012 122.802 122.820 -0.009 0.000 1.877 37 A HA 0.139 4.439 4.320 -0.033 0.000 0.216 37 A C 2.524 180.021 177.584 -0.145 0.000 1.186 37 A CA 2.205 54.228 52.037 -0.023 0.000 0.620 37 A CB -1.087 17.979 19.000 0.110 0.000 0.822 37 A HN 1.066 nan 8.150 nan 0.000 0.443 38 A N -0.319 122.458 122.820 -0.071 0.000 1.902 38 A HA -0.204 4.097 4.320 -0.033 0.000 0.217 38 A C 1.829 179.349 177.584 -0.107 0.000 1.181 38 A CA 2.156 54.139 52.037 -0.088 0.000 0.623 38 A CB -0.728 18.211 19.000 -0.102 0.000 0.818 38 A HN 0.543 nan 8.150 nan 0.000 0.443 39 D N -0.623 119.714 120.400 -0.105 0.000 2.264 39 D HA 0.084 4.704 4.640 -0.033 0.000 0.208 39 D C 1.756 177.981 176.300 -0.126 0.000 0.966 39 D CA 1.063 55.009 54.000 -0.090 0.000 0.864 39 D CB -0.088 40.675 40.800 -0.061 0.000 0.933 39 D HN 0.362 nan 8.370 nan 0.000 0.499 40 A N -0.057 122.606 122.820 -0.261 0.000 2.169 40 A HA -0.044 4.256 4.320 -0.033 0.000 0.212 40 A C 1.899 179.128 177.584 -0.591 0.000 1.153 40 A CA 0.051 51.838 52.037 -0.417 0.000 0.756 40 A CB -1.056 17.590 19.000 -0.590 0.000 0.813 40 A HN 0.546 nan 8.150 nan 0.000 0.471 41 W N 1.383 122.275 121.300 -0.681 0.000 2.304 41 W HA -0.182 4.455 4.660 -0.039 0.000 0.315 41 W C 0.729 177.109 176.519 -0.232 0.000 1.233 41 W CA 2.061 59.069 57.345 -0.560 0.000 1.261 41 W CB -0.375 28.858 29.460 -0.378 0.000 1.150 41 W HN 0.367 nan 8.180 nan 0.000 0.494 42 S N 0.309 116.054 115.700 0.076 0.000 2.614 42 S HA 0.350 4.801 4.470 -0.033 0.000 0.230 42 S C 0.453 175.076 174.600 0.040 0.000 0.952 42 S CA 0.010 58.256 58.200 0.078 0.000 0.949 42 S CB -0.145 63.133 63.200 0.131 0.000 0.786 42 S HN 0.297 nan 8.310 nan 0.000 0.478 43 A N 1.680 124.536 122.820 0.059 0.000 2.425 43 A HA 0.498 4.798 4.320 -0.033 0.000 0.249 43 A C 0.356 177.981 177.584 0.069 0.000 1.084 43 A CA -0.020 52.069 52.037 0.087 0.000 0.781 43 A CB 0.157 19.241 19.000 0.141 0.000 1.019 43 A HN 0.222 nan 8.150 nan 0.000 0.490 44 T N 5.289 119.818 114.554 -0.041 0.000 2.743 44 T HA 0.520 4.850 4.350 -0.033 0.000 0.292 44 T C -2.417 172.162 174.700 -0.203 0.000 0.972 44 T CA -0.746 61.250 62.100 -0.173 0.000 0.967 44 T CB 0.923 69.710 68.868 -0.134 0.000 0.926 44 T HN 0.607 nan 8.240 nan 0.000 0.459 45 P HA 0.261 nan 4.420 nan 0.000 0.275 45 P C -2.223 174.964 177.300 -0.188 0.000 1.228 45 P CA -1.687 61.242 63.100 -0.285 0.000 0.786 45 P CB 0.719 32.110 31.700 -0.515 0.000 0.927 46 P HA -0.185 nan 4.420 nan 0.000 0.216 46 P C 1.443 178.704 177.300 -0.065 0.000 1.154 46 P CA 1.862 64.924 63.100 -0.063 0.000 0.865 46 P CB 0.018 31.699 31.700 -0.032 0.000 0.789 47 K N -1.092 119.273 120.400 -0.058 0.000 2.362 47 K HA 0.005 4.306 4.320 -0.033 0.000 0.200 47 K C 1.307 177.876 176.600 -0.051 0.000 1.046 47 K CA 0.865 57.136 56.287 -0.027 0.000 0.952 47 K CB -0.405 32.113 32.500 0.028 0.000 0.753 47 K HN 0.144 nan 8.250 nan 0.000 0.466 48 L N -0.471 120.674 121.223 -0.130 0.000 3.014 48 L HA 0.196 4.517 4.340 -0.033 0.000 0.263 48 L C 0.987 177.771 176.870 -0.143 0.000 1.207 48 L CA -0.155 54.591 54.840 -0.158 0.000 1.017 48 L CB 0.331 42.209 42.059 -0.300 0.000 1.360 48 L HN 0.083 nan 8.230 nan 0.000 0.560 49 E N 1.191 121.326 120.200 -0.109 0.000 2.160 49 E HA -0.243 4.088 4.350 -0.033 0.000 0.195 49 E C 1.362 177.922 176.600 -0.067 0.000 0.991 49 E CA 1.659 58.007 56.400 -0.086 0.000 0.810 49 E CB 0.110 29.773 29.700 -0.063 0.000 0.742 49 E HN 0.592 nan 8.360 nan 0.000 0.466 50 D N 0.443 120.810 120.400 -0.055 0.000 2.347 50 D HA -0.067 4.554 4.640 -0.033 0.000 0.213 50 D C 0.305 176.579 176.300 -0.042 0.000 0.985 50 D CA 0.325 54.301 54.000 -0.041 0.000 0.879 50 D CB 0.191 40.975 40.800 -0.028 0.000 0.919 50 D HN -0.100 nan 8.370 nan 0.000 0.526 51 K N 1.027 121.392 120.400 -0.058 0.000 2.154 51 K HA 0.192 4.492 4.320 -0.033 0.000 0.264 51 K C 0.175 176.736 176.600 -0.065 0.000 1.008 51 K CA -0.505 55.747 56.287 -0.057 0.000 0.937 51 K CB 1.285 33.743 32.500 -0.070 0.000 1.002 51 K HN -0.092 nan 8.250 nan 0.000 0.469 52 S N 1.556 117.224 115.700 -0.053 0.000 2.549 52 S HA 0.074 4.524 4.470 -0.033 0.000 0.283 52 S C -1.567 172.979 174.600 -0.090 0.000 1.320 52 S CA -1.240 56.928 58.200 -0.054 0.000 1.058 52 S CB 0.360 63.541 63.200 -0.032 0.000 0.882 52 S HN 0.244 nan 8.310 nan 0.000 0.498 53 P HA -0.034 nan 4.420 nan 0.000 0.221 53 P C -0.092 177.090 177.300 -0.197 0.000 1.145 53 P CA 1.066 64.095 63.100 -0.119 0.000 0.795 53 P CB 0.097 31.753 31.700 -0.073 0.000 0.775 54 D N -1.538 118.759 120.400 -0.173 0.000 2.593 54 D HA 0.071 4.692 4.640 -0.033 0.000 0.241 54 D C 0.268 176.478 176.300 -0.149 0.000 1.257 54 D CA 0.147 53.986 54.000 -0.269 0.000 0.828 54 D CB 0.200 40.992 40.800 -0.014 0.000 1.049 54 D HN 0.188 nan 8.370 nan 0.000 0.490 55 S N 0.272 115.890 115.700 -0.136 0.000 2.593 55 S HA 0.223 4.673 4.470 -0.033 0.000 0.269 55 S C -1.613 173.025 174.600 0.064 0.000 1.334 55 S CA -0.864 57.327 58.200 -0.015 0.000 1.015 55 S CB 1.816 64.996 63.200 -0.033 0.000 0.912 55 S HN -0.217 nan 8.310 nan 0.000 0.541 56 P HA -0.111 nan 4.420 nan 0.000 0.216 56 P C 1.014 178.396 177.300 0.137 0.000 1.150 56 P CA 1.371 64.573 63.100 0.170 0.000 0.843 56 P CB -0.015 31.753 31.700 0.113 0.000 0.787 57 E N -1.537 118.709 120.200 0.077 0.000 2.072 57 E HA -0.119 4.211 4.350 -0.033 0.000 0.191 57 E C 1.999 178.534 176.600 -0.108 0.000 0.985 57 E CA 1.176 57.606 56.400 0.051 0.000 0.801 57 E CB -0.663 29.073 29.700 0.060 0.000 0.750 57 E HN 0.106 nan 8.360 nan 0.000 0.452 58 M N -0.264 119.254 119.600 -0.136 0.000 2.175 58 M HA -0.094 4.367 4.480 -0.033 0.000 0.264 58 M C 1.820 178.062 176.300 -0.097 0.000 1.063 58 M CA 1.678 56.871 55.300 -0.178 0.000 1.119 58 M CB -0.961 31.497 32.600 -0.237 0.000 1.377 58 M HN 0.272 nan 8.290 nan 0.000 0.415 59 H N -0.801 118.275 119.070 0.010 0.000 2.321 59 H HA -0.170 4.366 4.556 -0.033 0.000 0.300 59 H C 1.866 177.242 175.328 0.079 0.000 1.087 59 H CA 1.702 57.782 56.048 0.053 0.000 1.319 59 H CB -0.022 29.786 29.762 0.076 0.000 1.379 59 H HN 0.363 nan 8.280 nan 0.000 0.501 60 D N -0.139 120.379 120.400 0.197 0.000 2.144 60 D HA -0.183 4.438 4.640 -0.033 0.000 0.199 60 D C 1.932 178.311 176.300 0.131 0.000 0.984 60 D CA 0.691 54.809 54.000 0.196 0.000 0.834 60 D CB -0.203 40.749 40.800 0.254 0.000 0.955 60 D HN 0.242 nan 8.370 nan 0.000 0.465 61 F N 1.258 121.060 119.950 -0.248 0.000 2.075 61 F HA -0.068 4.435 4.527 -0.039 0.000 0.297 61 F C 2.300 177.916 175.800 -0.307 0.000 1.113 61 F CA 1.553 59.300 58.000 -0.420 0.000 1.218 61 F CB -0.192 38.439 39.000 -0.615 0.000 0.984 61 F HN -0.150 nan 8.300 nan 0.000 0.472 62 R N -0.978 119.376 120.500 -0.245 0.000 2.096 62 R HA -0.216 4.105 4.340 -0.033 0.000 0.235 62 R C 2.463 178.484 176.300 -0.465 0.000 1.127 62 R CA 1.435 57.181 56.100 -0.589 0.000 0.968 62 R CB -1.033 28.850 30.300 -0.694 0.000 0.861 62 R HN 0.492 nan 8.270 nan 0.000 0.440 63 H N 0.107 119.118 119.070 -0.097 0.000 2.390 63 H HA -0.114 4.422 4.556 -0.032 0.000 0.298 63 H C 1.930 177.307 175.328 0.082 0.000 1.106 63 H CA 1.726 57.908 56.048 0.223 0.000 1.297 63 H CB -0.021 29.882 29.762 0.236 0.000 1.375 63 H HN 0.324 nan 8.280 nan 0.000 0.509 64 G N -0.319 108.383 108.800 -0.163 0.000 2.442 64 G HA2 -0.248 3.692 3.960 -0.033 0.000 0.219 64 G HA3 -0.248 3.692 3.960 -0.033 0.000 0.219 64 G C 1.602 176.274 174.900 -0.380 0.000 1.141 64 G CA 0.599 45.508 45.100 -0.320 0.000 0.763 64 G HN 0.394 nan 8.290 nan 0.000 0.554 65 F N -0.979 118.762 119.950 -0.350 0.000 2.186 65 F HA 0.043 4.565 4.527 -0.008 0.000 0.299 65 F C 2.574 178.406 175.800 0.053 0.000 1.090 65 F CA 0.275 58.130 58.000 -0.242 0.000 1.307 65 F CB -0.052 38.687 39.000 -0.436 0.000 1.019 65 F HN 0.062 nan 8.300 nan 0.000 0.489 66 W N 0.903 122.305 121.300 0.168 0.000 2.318 66 W HA -0.203 4.446 4.660 -0.019 0.000 0.313 66 W C 2.216 178.756 176.519 0.034 0.000 1.221 66 W CA 1.462 58.937 57.345 0.217 0.000 1.266 66 W CB -1.141 28.384 29.460 0.108 0.000 1.150 66 W HN 0.072 nan 8.180 nan 0.000 0.496 67 L N -0.667 120.622 121.223 0.110 0.000 2.046 67 L HA -0.245 4.076 4.340 -0.033 0.000 0.208 67 L C 2.468 179.377 176.870 0.064 0.000 1.077 67 L CA 0.863 55.713 54.840 0.016 0.000 0.747 67 L CB -1.327 40.678 42.059 -0.090 0.000 0.896 67 L HN -0.060 nan 8.230 nan 0.000 0.432 68 L N 0.057 121.321 121.223 0.069 0.000 2.056 68 L HA -0.173 4.148 4.340 -0.033 0.000 0.207 68 L C 2.343 179.292 176.870 0.132 0.000 1.078 68 L CA 1.654 56.544 54.840 0.083 0.000 0.749 68 L CB -0.295 41.820 42.059 0.093 0.000 0.901 68 L HN 0.065 nan 8.230 nan 0.000 0.433 69 I N -0.648 120.038 120.570 0.194 0.000 2.163 69 I HA -0.261 3.890 4.170 -0.033 0.000 0.243 69 I C 2.452 178.673 176.117 0.173 0.000 1.085 69 I CA 1.430 62.838 61.300 0.180 0.000 1.347 69 I CB -1.038 37.090 38.000 0.214 0.000 1.044 69 I HN 0.432 nan 8.210 nan 0.000 0.408 70 G N 0.355 109.271 108.800 0.194 0.000 2.446 70 G HA2 -0.280 3.661 3.960 -0.033 0.000 0.217 70 G HA3 -0.280 3.661 3.960 -0.033 0.000 0.217 70 G C 1.842 176.838 174.900 0.159 0.000 1.168 70 G CA 0.890 46.107 45.100 0.195 0.000 0.771 70 G HN 0.507 nan 8.290 nan 0.000 0.551 71 A N 0.679 123.562 122.820 0.106 0.000 1.902 71 A HA 0.040 4.340 4.320 -0.033 0.000 0.217 71 A C 2.422 180.047 177.584 0.068 0.000 1.181 71 A CA 1.359 53.436 52.037 0.067 0.000 0.623 71 A CB -0.358 18.668 19.000 0.044 0.000 0.818 71 A HN 0.390 nan 8.150 nan 0.000 0.443 72 I N -1.376 119.245 120.570 0.085 0.000 2.226 72 I HA -0.295 3.856 4.170 -0.033 0.000 0.245 72 I C 2.495 178.665 176.117 0.089 0.000 1.100 72 I CA 1.686 63.029 61.300 0.072 0.000 1.374 72 I CB -0.649 37.393 38.000 0.070 0.000 1.057 72 I HN 0.593 nan 8.210 nan 0.000 0.413 73 H N 0.757 119.825 119.070 -0.003 0.000 2.265 73 H HA -0.313 4.225 4.556 -0.029 0.000 0.293 73 H C 1.934 177.241 175.328 -0.036 0.000 1.089 73 H CA 2.407 58.430 56.048 -0.041 0.000 1.244 73 H CB 0.031 29.801 29.762 0.012 0.000 1.355 73 H HN 0.310 nan 8.280 nan 0.000 0.485 74 D N -0.263 120.081 120.400 -0.094 0.000 2.117 74 D HA -0.079 4.542 4.640 -0.033 0.000 0.198 74 D C 2.337 178.627 176.300 -0.017 0.000 0.982 74 D CA 1.390 55.329 54.000 -0.101 0.000 0.828 74 D CB -0.336 40.428 40.800 -0.060 0.000 0.967 74 D HN 0.498 nan 8.370 nan 0.000 0.464 75 A N 0.065 122.884 122.820 -0.001 0.000 1.940 75 A HA -0.151 4.149 4.320 -0.033 0.000 0.219 75 A C 2.126 179.713 177.584 0.005 0.000 1.176 75 A CA 1.383 53.426 52.037 0.009 0.000 0.631 75 A CB -0.870 18.139 19.000 0.014 0.000 0.814 75 A HN 0.397 nan 8.150 nan 0.000 0.446 76 L N -1.030 120.181 121.223 -0.020 0.000 2.093 76 L HA -0.136 4.185 4.340 -0.033 0.000 0.208 76 L C 2.306 179.154 176.870 -0.037 0.000 1.085 76 L CA 2.066 56.880 54.840 -0.043 0.000 0.755 76 L CB -0.764 41.252 42.059 -0.071 0.000 0.904 76 L HN 0.493 nan 8.230 nan 0.000 0.435 77 H N -0.320 118.746 119.070 -0.006 0.000 2.352 77 H HA -0.117 4.421 4.556 -0.030 0.000 0.299 77 H C 2.309 177.626 175.328 -0.019 0.000 1.097 77 H CA 2.086 58.122 56.048 -0.021 0.000 1.311 77 H CB -0.305 29.413 29.762 -0.073 0.000 1.377 77 H HN 0.357 nan 8.280 nan 0.000 0.504 78 L N -0.112 121.172 121.223 0.102 0.000 2.046 78 L HA -0.140 4.181 4.340 -0.033 0.000 0.208 78 L C 2.859 179.752 176.870 0.039 0.000 1.077 78 L CA 1.025 55.896 54.840 0.051 0.000 0.747 78 L CB -0.476 41.601 42.059 0.029 0.000 0.896 78 L HN 0.200 nan 8.230 nan 0.000 0.432 79 A N 0.173 123.013 122.820 0.033 0.000 1.930 79 A HA -0.196 4.104 4.320 -0.033 0.000 0.217 79 A C 2.002 179.604 177.584 0.029 0.000 1.175 79 A CA 1.810 53.861 52.037 0.024 0.000 0.627 79 A CB -0.767 18.242 19.000 0.015 0.000 0.815 79 A HN 0.518 nan 8.150 nan 0.000 0.443 80 N N -0.398 118.328 118.700 0.043 0.000 2.223 80 N HA -0.147 4.574 4.740 -0.033 0.000 0.185 80 N C 1.186 176.725 175.510 0.048 0.000 1.016 80 N CA 1.192 54.273 53.050 0.052 0.000 0.863 80 N CB -0.119 38.422 38.487 0.089 0.000 0.983 80 N HN 0.609 nan 8.380 nan 0.000 0.429 81 E N -0.343 119.886 120.200 0.048 0.000 2.489 81 E HA 0.068 4.398 4.350 -0.033 0.000 0.193 81 E C 0.924 177.536 176.600 0.021 0.000 1.057 81 E CA 0.008 56.427 56.400 0.031 0.000 0.866 81 E CB 0.314 30.030 29.700 0.025 0.000 0.916 81 E HN 0.422 nan 8.360 nan 0.000 0.500 82 G N 2.078 110.890 108.800 0.021 0.000 2.159 82 G HA2 -0.344 3.596 3.960 -0.033 0.000 0.256 82 G HA3 -0.344 3.596 3.960 -0.033 0.000 0.256 82 G C 0.319 175.227 174.900 0.013 0.000 0.977 82 G CA 0.157 45.266 45.100 0.015 0.000 0.652 82 G HN 0.195 nan 8.290 nan 0.000 0.531 83 K N 1.041 121.450 120.400 0.014 0.000 2.502 83 K HA 0.474 4.775 4.320 -0.033 0.000 0.244 83 K C 1.772 178.379 176.600 0.012 0.000 1.249 83 K CA -0.188 56.106 56.287 0.011 0.000 1.193 83 K CB 0.607 33.114 32.500 0.011 0.000 1.674 83 K HN 0.173 nan 8.250 nan 0.000 0.302 84 V N 1.214 121.135 119.914 0.011 0.000 2.295 84 V HA -0.289 3.811 4.120 -0.033 0.000 0.246 84 V C 2.151 178.251 176.094 0.009 0.000 1.049 84 V CA 1.533 63.839 62.300 0.010 0.000 1.024 84 V CB -0.236 31.592 31.823 0.009 0.000 0.648 84 V HN 0.557 nan 8.190 nan 0.000 0.447 85 K N 0.497 120.902 120.400 0.008 0.000 2.063 85 K HA -0.177 4.123 4.320 -0.033 0.000 0.208 85 K C 2.108 178.712 176.600 0.007 0.000 1.048 85 K CA 1.602 57.894 56.287 0.007 0.000 0.928 85 K CB -0.501 32.002 32.500 0.006 0.000 0.713 85 K HN 0.684 nan 8.250 nan 0.000 0.442 86 E N 0.789 120.993 120.200 0.007 0.000 2.150 86 E HA -0.097 4.233 4.350 -0.033 0.000 0.193 86 E C 1.971 178.576 176.600 0.008 0.000 0.985 86 E CA 0.988 57.392 56.400 0.007 0.000 0.814 86 E CB -0.420 29.283 29.700 0.005 0.000 0.752 86 E HN 0.195 nan 8.360 nan 0.000 0.466 87 A N 1.754 124.580 122.820 0.010 0.000 1.902 87 A HA -0.223 4.078 4.320 -0.033 0.000 0.217 87 A C 2.269 179.859 177.584 0.011 0.000 1.181 87 A CA 1.630 53.674 52.037 0.012 0.000 0.623 87 A CB -0.574 18.434 19.000 0.013 0.000 0.818 87 A HN 0.241 nan 8.150 nan 0.000 0.443 88 Q N -0.609 119.197 119.800 0.010 0.000 2.084 88 Q HA -0.161 4.160 4.340 -0.033 0.000 0.202 88 Q C 2.077 178.082 176.000 0.009 0.000 0.978 88 Q CA 1.338 57.147 55.803 0.010 0.000 0.844 88 Q CB -0.137 28.607 28.738 0.009 0.000 0.898 88 Q HN 0.405 nan 8.270 nan 0.000 0.426 89 K N 0.445 120.850 120.400 0.008 0.000 2.032 89 K HA -0.130 4.170 4.320 -0.033 0.000 0.209 89 K C 2.028 178.632 176.600 0.007 0.000 1.048 89 K CA 1.318 57.609 56.287 0.007 0.000 0.927 89 K CB -0.391 32.112 32.500 0.005 0.000 0.712 89 K HN 0.190 nan 8.250 nan 0.000 0.441 90 A N 1.120 123.945 122.820 0.008 0.000 1.933 90 A HA -0.117 4.183 4.320 -0.033 0.000 0.218 90 A C 2.357 179.948 177.584 0.010 0.000 1.175 90 A CA 2.097 54.139 52.037 0.009 0.000 0.628 90 A CB -0.514 18.491 19.000 0.009 0.000 0.814 90 A HN 0.339 nan 8.150 nan 0.000 0.444 91 A N -0.775 122.052 122.820 0.012 0.000 1.930 91 A HA -0.122 4.178 4.320 -0.033 0.000 0.217 91 A C 2.007 179.598 177.584 0.011 0.000 1.175 91 A CA 1.592 53.637 52.037 0.013 0.000 0.627 91 A CB -0.388 18.621 19.000 0.015 0.000 0.815 91 A HN 0.442 nan 8.150 nan 0.000 0.443 92 E N 0.142 120.348 120.200 0.009 0.000 2.077 92 E HA -0.141 4.190 4.350 -0.033 0.000 0.193 92 E C 2.068 178.671 176.600 0.005 0.000 0.989 92 E CA 0.943 57.347 56.400 0.008 0.000 0.800 92 E CB -0.346 29.358 29.700 0.007 0.000 0.746 92 E HN 0.652 nan 8.360 nan 0.000 0.452 93 L N 1.222 122.448 121.223 0.004 0.000 2.083 93 L HA -0.138 4.182 4.340 -0.033 0.000 0.209 93 L C 2.534 179.403 176.870 -0.002 0.000 1.083 93 L CA 0.854 55.694 54.840 0.001 0.000 0.752 93 L CB -0.641 41.420 42.059 0.003 0.000 0.899 93 L HN 0.223 nan 8.230 nan 0.000 0.433 94 L N -1.897 119.326 121.223 -0.000 0.000 2.610 94 L HA -0.080 4.241 4.340 -0.033 0.000 0.232 94 L C 2.005 178.863 176.870 -0.020 0.000 1.149 94 L CA 0.930 55.767 54.840 -0.006 0.000 0.872 94 L CB -0.501 41.561 42.059 0.006 0.000 0.992 94 L HN 0.212 nan 8.230 nan 0.000 0.447 95 K N 1.239 121.630 120.400 -0.015 0.000 2.211 95 K HA -0.090 4.210 4.320 -0.033 0.000 0.204 95 K C 2.245 178.819 176.600 -0.043 0.000 1.047 95 K CA 1.408 57.682 56.287 -0.022 0.000 0.935 95 K CB -0.199 32.299 32.500 -0.004 0.000 0.728 95 K HN 0.544 nan 8.250 nan 0.000 0.452 96 A N 1.326 124.126 122.820 -0.034 0.000 1.972 96 A HA -0.132 4.168 4.320 -0.033 0.000 0.219 96 A C 2.061 179.606 177.584 -0.065 0.000 1.169 96 A CA 1.177 53.191 52.037 -0.039 0.000 0.635 96 A CB -0.456 18.531 19.000 -0.022 0.000 0.810 96 A HN 0.170 nan 8.150 nan 0.000 0.446 97 I N -0.455 120.071 120.570 -0.073 0.000 2.202 97 I HA -0.304 3.847 4.170 -0.033 0.000 0.242 97 I C 2.491 178.495 176.117 -0.189 0.000 1.091 97 I CA 1.131 62.368 61.300 -0.105 0.000 1.368 97 I CB -0.471 37.480 38.000 -0.082 0.000 1.058 97 I HN 0.409 nan 8.210 nan 0.000 0.410 98 C N 0.884 120.058 119.300 -0.210 0.000 2.393 98 C HA -0.190 4.250 4.460 -0.033 0.000 0.276 98 C C 2.495 177.157 174.990 -0.546 0.000 1.215 98 C CA 1.438 60.214 59.018 -0.404 0.000 1.743 98 C CB -1.899 25.678 27.740 -0.272 0.000 2.044 98 C HN 0.565 nan 8.230 nan 0.000 0.464 99 N N 1.492 120.041 118.700 -0.251 0.000 2.188 99 N HA -0.056 4.665 4.740 -0.033 0.000 0.184 99 N C 1.913 177.369 175.510 -0.090 0.000 1.018 99 N CA 1.196 54.175 53.050 -0.118 0.000 0.858 99 N CB -0.263 38.203 38.487 -0.035 0.000 0.989 99 N HN 0.553 nan 8.380 nan 0.000 0.426 100 A N 0.550 123.308 122.820 -0.102 0.000 1.902 100 A HA -0.194 4.106 4.320 -0.033 0.000 0.217 100 A C 2.506 180.050 177.584 -0.067 0.000 1.181 100 A CA 1.235 53.231 52.037 -0.069 0.000 0.623 100 A CB -1.193 17.775 19.000 -0.053 0.000 0.818 100 A HN 0.557 nan 8.150 nan 0.000 0.443 101 C N -0.721 118.517 119.300 -0.103 0.000 2.453 101 C HA -0.080 4.360 4.460 -0.033 0.000 0.277 101 C C 2.540 177.601 174.990 0.118 0.000 1.262 101 C CA 1.341 60.358 59.018 -0.002 0.000 1.718 101 C CB -1.635 26.012 27.740 -0.154 0.000 2.031 101 C HN 0.747 nan 8.230 nan 0.000 0.480 102 H N -0.452 118.634 119.070 0.027 0.000 2.353 102 H HA -0.229 4.307 4.556 -0.034 0.000 0.298 102 H C 2.353 177.677 175.328 -0.007 0.000 1.103 102 H CA 1.992 58.061 56.048 0.035 0.000 1.293 102 H CB -0.172 29.603 29.762 0.021 0.000 1.372 102 H HN 0.525 nan 8.280 nan 0.000 0.501 103 Q N 0.844 120.692 119.800 0.080 0.000 2.096 103 Q HA -0.144 4.177 4.340 -0.033 0.000 0.204 103 Q C 1.948 177.889 176.000 -0.098 0.000 0.982 103 Q CA 1.657 57.455 55.803 -0.008 0.000 0.850 103 Q CB 0.209 28.928 28.738 -0.032 0.000 0.901 103 Q HN 0.378 nan 8.270 nan 0.000 0.422 104 K N -1.763 118.502 120.400 -0.225 0.000 2.137 104 K HA -0.041 4.259 4.320 -0.033 0.000 0.202 104 K C 0.945 177.187 176.600 -0.596 0.000 1.052 104 K CA 1.055 57.000 56.287 -0.570 0.000 0.961 104 K CB 0.318 32.176 32.500 -1.070 0.000 0.741 104 K HN 0.291 nan 8.250 nan 0.000 0.452 105 Y N -0.636 119.721 120.300 0.095 0.000 2.448 105 Y HA 0.207 4.739 4.550 -0.029 0.000 0.257 105 Y C 0.949 176.890 175.900 0.069 0.000 1.089 105 Y CA -0.795 57.356 58.100 0.084 0.000 1.245 105 Y CB 0.706 39.268 38.460 0.170 0.000 1.282 105 Y HN -0.132 nan 8.280 nan 0.000 0.529 106 R N 0.000 120.616 120.500 0.193 0.000 2.786 106 R HA 0.000 4.320 4.340 -0.033 0.000 0.208 106 R CA 0.000 56.161 56.100 0.101 0.000 0.921 106 R CB 0.000 30.314 30.300 0.024 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535