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 3fyb_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXADIDQASK TEXEAAAFRH LLRHLDEHKD VQNIDLXIQA DFCRNCLAKW DATA SEQUENCE LXEAATEQGV ELDYDGAREY VYGXPFAEWK TLYQKPAS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.897 174.900 -0.005 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 D N 0.241 120.638 120.400 -0.006 0.000 2.350 3 D HA 0.229 4.870 4.640 0.001 0.000 0.213 3 D C 0.424 176.722 176.300 -0.003 0.000 1.031 3 D CA 0.385 54.383 54.000 -0.005 0.000 0.861 3 D CB 0.684 41.482 40.800 -0.004 0.000 0.926 3 D HN 0.509 nan 8.370 nan 0.000 0.520 4 I N 2.204 122.772 120.570 -0.003 0.000 2.396 4 I HA 0.014 4.184 4.170 0.001 0.000 0.292 4 I C 0.355 176.471 176.117 -0.003 0.000 0.999 4 I CA -0.905 60.394 61.300 -0.002 0.000 1.310 4 I CB 1.083 39.083 38.000 -0.000 0.000 1.404 4 I HN -0.113 nan 8.210 nan 0.000 0.496 5 D N 3.943 124.342 120.400 -0.001 0.000 2.449 5 D HA -0.120 4.521 4.640 0.001 0.000 0.236 5 D C 0.853 177.151 176.300 -0.003 0.000 1.149 5 D CA -0.313 53.686 54.000 -0.002 0.000 0.878 5 D CB 0.818 41.617 40.800 -0.001 0.000 1.198 5 D HN 0.495 nan 8.370 nan 0.000 0.446 6 Q N 2.513 122.310 119.800 -0.005 0.000 2.135 6 Q HA -0.225 4.116 4.340 0.001 0.000 0.204 6 Q C 1.949 177.946 176.000 -0.005 0.000 0.981 6 Q CA 2.406 58.205 55.803 -0.007 0.000 0.856 6 Q CB -0.630 28.102 28.738 -0.010 0.000 0.902 6 Q HN 0.696 nan 8.270 nan 0.000 0.425 7 A N -0.691 122.127 122.820 -0.003 0.000 1.873 7 A HA -0.147 4.174 4.320 0.001 0.000 0.215 7 A C 2.334 179.921 177.584 0.004 0.000 1.186 7 A CA 1.719 53.756 52.037 -0.000 0.000 0.616 7 A CB -0.862 18.138 19.000 0.001 0.000 0.823 7 A HN 0.431 nan 8.150 nan 0.000 0.442 8 S N -0.306 115.397 115.700 0.005 0.000 2.359 8 S HA -0.219 4.252 4.470 0.001 0.000 0.224 8 S C 2.025 176.631 174.600 0.010 0.000 1.035 8 S CA 1.831 60.037 58.200 0.009 0.000 1.018 8 S CB -0.303 62.902 63.200 0.008 0.000 0.876 8 S HN 0.699 nan 8.310 nan 0.000 0.448 9 K N 0.771 121.173 120.400 0.005 0.000 2.026 9 K HA -0.132 4.188 4.320 0.001 0.000 0.208 9 K C 2.075 178.678 176.600 0.005 0.000 1.048 9 K CA 1.767 58.056 56.287 0.003 0.000 0.929 9 K CB -0.473 32.025 32.500 -0.004 0.000 0.713 9 K HN 0.259 nan 8.250 nan 0.000 0.439 10 T N 1.546 116.101 114.554 0.001 0.000 2.684 10 T HA -0.119 4.231 4.350 0.001 0.000 0.267 10 T C 0.592 175.300 174.700 0.014 0.000 1.036 10 T CA 1.071 63.171 62.100 0.000 0.000 1.148 10 T CB -0.188 68.676 68.868 -0.006 0.000 0.863 10 T HN 0.333 nan 8.240 nan 0.000 0.436 14 A N 1.751 124.626 122.820 0.092 0.000 1.877 14 A HA -0.003 4.317 4.320 0.001 0.000 0.216 14 A C 2.333 180.036 177.584 0.198 0.000 1.186 14 A CA 2.182 54.303 52.037 0.140 0.000 0.620 14 A CB -0.686 18.368 19.000 0.091 0.000 0.822 14 A HN 0.279 nan 8.150 nan 0.000 0.443 15 A N -0.224 122.682 122.820 0.143 0.000 1.940 15 A HA 0.117 4.437 4.320 0.001 0.000 0.219 15 A C 2.470 180.161 177.584 0.178 0.000 1.176 15 A CA 2.219 54.342 52.037 0.144 0.000 0.631 15 A CB -0.924 18.141 19.000 0.108 0.000 0.814 15 A HN 1.073 nan 8.150 nan 0.000 0.446 16 A N -1.563 121.355 122.820 0.163 0.000 1.929 16 A HA 0.064 4.385 4.320 0.001 0.000 0.216 16 A C 2.003 179.693 177.584 0.176 0.000 1.176 16 A CA 1.371 53.492 52.037 0.140 0.000 0.628 16 A CB -0.633 18.415 19.000 0.079 0.000 0.816 16 A HN 0.603 nan 8.150 nan 0.000 0.444 17 F N 0.972 120.970 119.950 0.079 0.000 2.102 17 F HA -0.172 4.356 4.527 0.001 0.000 0.298 17 F C 2.427 178.295 175.800 0.114 0.000 1.105 17 F CA 1.923 59.979 58.000 0.093 0.000 1.239 17 F CB -0.219 38.842 39.000 0.102 0.000 0.991 17 F HN 0.117 nan 8.300 nan 0.000 0.474 18 R N -1.032 119.580 120.500 0.188 0.000 2.091 18 R HA -0.228 4.113 4.340 0.001 0.000 0.238 18 R C 2.323 178.635 176.300 0.019 0.000 1.136 18 R CA 1.431 57.573 56.100 0.069 0.000 0.959 18 R CB -1.066 29.323 30.300 0.148 0.000 0.856 18 R HN 0.377 nan 8.270 nan 0.000 0.437 19 H N 1.234 120.294 119.070 -0.016 0.000 2.319 19 H HA -0.143 4.413 4.556 0.001 0.000 0.297 19 H C 1.996 177.304 175.328 -0.034 0.000 1.097 19 H CA 1.729 57.770 56.048 -0.011 0.000 1.285 19 H CB -0.169 29.600 29.762 0.011 0.000 1.368 19 H HN 0.097 nan 8.280 nan 0.000 0.495 20 L N 0.699 121.956 121.223 0.056 0.000 2.046 20 L HA -0.136 4.205 4.340 0.001 0.000 0.208 20 L C 2.519 179.340 176.870 -0.081 0.000 1.077 20 L CA 1.286 56.108 54.840 -0.030 0.000 0.747 20 L CB -0.804 41.179 42.059 -0.127 0.000 0.896 20 L HN 0.230 nan 8.230 nan 0.000 0.432 21 L N -0.861 120.204 121.223 -0.264 0.000 2.042 21 L HA -0.235 4.105 4.340 0.001 0.000 0.210 21 L C 2.796 179.570 176.870 -0.159 0.000 1.076 21 L CA 1.525 56.187 54.840 -0.297 0.000 0.749 21 L CB -0.687 41.114 42.059 -0.431 0.000 0.893 21 L HN 0.278 nan 8.230 nan 0.000 0.432 22 R N -1.319 119.134 120.500 -0.079 0.000 2.075 22 R HA -0.168 4.172 4.340 0.001 0.000 0.232 22 R C 2.378 178.694 176.300 0.028 0.000 1.126 22 R CA 1.128 57.202 56.100 -0.042 0.000 0.963 22 R CB -0.637 29.633 30.300 -0.050 0.000 0.858 22 R HN 0.459 nan 8.270 nan 0.000 0.435 23 H N 1.329 120.432 119.070 0.055 0.000 2.289 23 H HA -0.130 4.427 4.556 0.001 0.000 0.296 23 H C 2.055 177.473 175.328 0.150 0.000 1.091 23 H CA 1.818 57.946 56.048 0.134 0.000 1.274 23 H CB -0.014 29.811 29.762 0.106 0.000 1.364 23 H HN 0.133 nan 8.280 nan 0.000 0.490 24 L N 0.193 121.453 121.223 0.062 0.000 2.093 24 L HA -0.158 4.182 4.340 0.001 0.000 0.208 24 L C 2.445 179.286 176.870 -0.047 0.000 1.085 24 L CA 1.486 56.320 54.840 -0.010 0.000 0.755 24 L CB -0.408 41.604 42.059 -0.079 0.000 0.904 24 L HN 0.282 nan 8.230 nan 0.000 0.435 25 D N 0.225 120.576 120.400 -0.082 0.000 2.218 25 D HA -0.206 4.435 4.640 0.001 0.000 0.204 25 D C 1.898 178.136 176.300 -0.105 0.000 0.976 25 D CA 1.075 55.027 54.000 -0.080 0.000 0.853 25 D CB 0.187 40.932 40.800 -0.091 0.000 0.939 25 D HN 0.267 nan 8.370 nan 0.000 0.481 26 E N -1.551 118.573 120.200 -0.127 0.000 2.481 26 E HA -0.021 4.330 4.350 0.001 0.000 0.195 26 E C 0.070 176.393 176.600 -0.461 0.000 1.047 26 E CA 0.368 56.619 56.400 -0.249 0.000 0.867 26 E CB 0.204 29.757 29.700 -0.245 0.000 0.858 26 E HN 0.444 nan 8.360 nan 0.000 0.513 27 H N -0.792 118.160 119.070 -0.195 0.000 2.551 27 H HA 0.222 4.779 4.556 0.001 0.000 0.238 27 H C 0.215 175.500 175.328 -0.071 0.000 1.345 27 H CA -0.255 55.704 56.048 -0.148 0.000 1.105 27 H CB 0.457 30.100 29.762 -0.199 0.000 1.805 27 H HN -0.086 nan 8.280 nan 0.000 0.553 28 K N 0.130 120.505 120.400 -0.041 0.000 2.442 28 K HA -0.108 4.213 4.320 0.001 0.000 0.198 28 K C 0.612 177.229 176.600 0.029 0.000 1.044 28 K CA 0.810 57.079 56.287 -0.030 0.000 0.948 28 K CB 0.289 32.540 32.500 -0.415 0.000 0.762 28 K HN 0.412 nan 8.250 nan 0.000 0.472 29 D N 0.638 121.056 120.400 0.031 0.000 2.178 29 D HA -0.077 4.564 4.640 0.001 0.000 0.202 29 D C 0.305 176.653 176.300 0.080 0.000 0.974 29 D CA 0.618 54.647 54.000 0.050 0.000 0.841 29 D CB 0.033 40.855 40.800 0.037 0.000 0.953 29 D HN -0.115 nan 8.370 nan 0.000 0.478 30 V N 2.834 122.810 119.914 0.103 0.000 2.409 30 V HA -0.044 4.077 4.120 0.001 0.000 0.270 30 V C 0.605 176.769 176.094 0.117 0.000 1.019 30 V CA 0.106 62.457 62.300 0.085 0.000 1.066 30 V CB -0.188 31.671 31.823 0.059 0.000 1.021 30 V HN 0.053 nan 8.190 nan 0.000 0.476 31 Q N 3.804 123.666 119.800 0.103 0.000 2.373 31 Q HA 0.142 4.483 4.340 0.001 0.000 0.255 31 Q C 1.004 177.064 176.000 0.100 0.000 0.980 31 Q CA -0.415 55.474 55.803 0.144 0.000 0.882 31 Q CB 0.509 29.309 28.738 0.104 0.000 1.249 31 Q HN 0.553 nan 8.270 nan 0.000 0.438 32 N N 1.396 120.185 118.700 0.149 0.000 2.223 32 N HA -0.167 4.574 4.740 0.001 0.000 0.185 32 N C 1.443 176.962 175.510 0.014 0.000 1.016 32 N CA 0.970 54.053 53.050 0.056 0.000 0.863 32 N CB -0.100 38.458 38.487 0.118 0.000 0.983 32 N HN 0.605 nan 8.380 nan 0.000 0.429 33 I N 1.085 121.686 120.570 0.052 0.000 2.226 33 I HA -0.248 3.923 4.170 0.001 0.000 0.245 33 I C 1.246 177.362 176.117 -0.003 0.000 1.100 33 I CA 1.475 62.792 61.300 0.029 0.000 1.374 33 I CB 0.032 38.059 38.000 0.046 0.000 1.057 33 I HN -0.022 nan 8.210 nan 0.000 0.413 34 D N 0.775 121.173 120.400 -0.004 0.000 2.144 34 D HA -0.044 4.596 4.640 0.001 0.000 0.200 34 D C 1.303 177.562 176.300 -0.069 0.000 0.978 34 D CA 0.703 54.690 54.000 -0.022 0.000 0.833 34 D CB -0.160 40.636 40.800 -0.007 0.000 0.961 34 D HN 0.276 nan 8.370 nan 0.000 0.470 38 Q N 1.122 120.910 119.800 -0.020 0.000 2.354 38 Q HA 0.269 4.610 4.340 0.001 0.000 0.203 38 Q C 1.569 177.579 176.000 0.017 0.000 0.933 38 Q CA 1.497 57.297 55.803 -0.006 0.000 0.901 38 Q CB 0.751 29.479 28.738 -0.017 0.000 1.007 38 Q HN 0.600 nan 8.270 nan 0.000 0.495 39 A N -0.470 122.352 122.820 0.003 0.000 2.474 39 A HA 0.156 4.477 4.320 0.001 0.000 0.221 39 A C 0.125 177.841 177.584 0.221 0.000 1.298 39 A CA 0.500 52.599 52.037 0.104 0.000 1.008 39 A CB 0.540 19.562 19.000 0.037 0.000 1.217 39 A HN 0.200 nan 8.150 nan 0.000 0.553 40 D N -2.061 118.408 120.400 0.114 0.000 3.012 40 D HA -0.188 4.452 4.640 0.001 0.000 0.222 40 D C -0.143 176.322 176.300 0.275 0.000 1.167 40 D CA 1.807 55.903 54.000 0.160 0.000 0.854 40 D CB -1.708 39.195 40.800 0.171 0.000 1.107 40 D HN 0.957 nan 8.370 nan 0.000 0.421 41 F N -1.849 118.130 119.950 0.050 0.000 2.686 41 F HA 0.733 5.260 4.527 0.001 0.000 0.311 41 F C -0.359 175.400 175.800 -0.069 0.000 1.128 41 F CA -0.518 57.474 58.000 -0.014 0.000 0.946 41 F CB 0.887 39.902 39.000 0.025 0.000 1.336 41 F HN 0.165 nan 8.300 nan 0.000 0.457 42 C N 0.512 119.681 119.300 -0.218 0.000 3.258 42 C HA 0.573 5.033 4.460 0.001 0.000 0.376 42 C C 1.243 176.125 174.990 -0.179 0.000 1.869 42 C CA -0.801 58.022 59.018 -0.325 0.000 1.189 42 C CB 1.391 29.017 27.740 -0.189 0.000 2.230 42 C HN 1.108 nan 8.230 nan 0.000 0.432 43 R N 0.905 121.265 120.500 -0.234 0.000 2.120 43 R HA -0.079 4.261 4.340 0.001 0.000 0.234 43 R C 1.679 177.843 176.300 -0.226 0.000 1.123 43 R CA 1.999 57.886 56.100 -0.354 0.000 0.975 43 R CB -0.386 29.425 30.300 -0.815 0.000 0.866 43 R HN 0.673 nan 8.270 nan 0.000 0.446 44 N N 0.559 119.206 118.700 -0.087 0.000 2.188 44 N HA -0.130 4.610 4.740 0.001 0.000 0.184 44 N C 1.797 177.272 175.510 -0.058 0.000 1.018 44 N CA 1.185 54.237 53.050 0.004 0.000 0.858 44 N CB -0.474 38.037 38.487 0.039 0.000 0.989 44 N HN 0.243 nan 8.380 nan 0.000 0.426 45 C N 1.170 120.338 119.300 -0.219 0.000 2.413 45 C HA -0.029 4.431 4.460 0.001 0.000 0.276 45 C C 2.849 177.267 174.990 -0.953 0.000 1.236 45 C CA 0.249 58.920 59.018 -0.579 0.000 1.735 45 C CB -1.296 26.088 27.740 -0.594 0.000 2.031 45 C HN 0.417 nan 8.230 nan 0.000 0.474 46 L N 1.234 122.102 121.223 -0.592 0.000 2.042 46 L HA -0.208 4.133 4.340 0.001 0.000 0.210 46 L C 2.905 179.799 176.870 0.039 0.000 1.076 46 L CA 1.768 56.482 54.840 -0.211 0.000 0.749 46 L CB -0.922 41.148 42.059 0.018 0.000 0.893 46 L HN 0.376 nan 8.230 nan 0.000 0.432 47 A N 0.201 123.035 122.820 0.023 0.000 1.902 47 A HA -0.204 4.117 4.320 0.001 0.000 0.217 47 A C 2.340 180.037 177.584 0.187 0.000 1.181 47 A CA 1.624 53.749 52.037 0.146 0.000 0.623 47 A CB -0.339 18.730 19.000 0.115 0.000 0.818 47 A HN 0.324 nan 8.150 nan 0.000 0.443 48 K N -1.171 119.306 120.400 0.128 0.000 2.063 48 K HA -0.198 4.123 4.320 0.001 0.000 0.208 48 K C 1.852 178.589 176.600 0.228 0.000 1.048 48 K CA 1.573 57.932 56.287 0.120 0.000 0.928 48 K CB -0.289 32.222 32.500 0.017 0.000 0.713 48 K HN 0.698 nan 8.250 nan 0.000 0.442 49 W N 1.652 122.994 121.300 0.070 0.000 2.363 49 W HA -0.014 4.646 4.660 0.001 0.000 0.296 49 W C 1.286 177.788 176.519 -0.027 0.000 1.212 49 W CA 0.235 57.585 57.345 0.008 0.000 1.260 49 W CB -1.161 28.297 29.460 -0.004 0.000 1.131 49 W HN 0.010 nan 8.180 nan 0.000 0.530 53 A N 1.713 124.534 122.820 0.001 0.000 1.930 53 A HA 0.112 4.432 4.320 0.001 0.000 0.217 53 A C 2.333 179.896 177.584 -0.034 0.000 1.175 53 A CA 1.879 53.894 52.037 -0.038 0.000 0.627 53 A CB -0.577 18.380 19.000 -0.072 0.000 0.815 53 A HN 0.265 nan 8.150 nan 0.000 0.443 54 A N -0.590 122.217 122.820 -0.022 0.000 1.892 54 A HA -0.167 4.153 4.320 0.001 0.000 0.218 54 A C 2.306 179.881 177.584 -0.015 0.000 1.188 54 A CA 2.521 54.546 52.037 -0.021 0.000 0.631 54 A CB -1.510 17.485 19.000 -0.009 0.000 0.822 54 A HN 0.435 nan 8.150 nan 0.000 0.447 55 T N -0.019 114.532 114.554 -0.007 0.000 2.699 55 T HA -0.190 4.160 4.350 0.001 0.000 0.268 55 T C 1.704 176.394 174.700 -0.015 0.000 1.036 55 T CA 1.770 63.866 62.100 -0.007 0.000 1.147 55 T CB -0.349 68.518 68.868 -0.003 0.000 0.862 55 T HN 0.672 nan 8.240 nan 0.000 0.446 56 E N 0.506 120.693 120.200 -0.022 0.000 2.153 56 E HA -0.111 4.240 4.350 0.001 0.000 0.194 56 E C 2.189 178.772 176.600 -0.028 0.000 0.988 56 E CA 0.722 57.105 56.400 -0.028 0.000 0.811 56 E CB 0.042 29.719 29.700 -0.039 0.000 0.746 56 E HN 0.387 nan 8.360 nan 0.000 0.466 57 Q N -0.931 118.852 119.800 -0.028 0.000 2.319 57 Q HA 0.086 4.427 4.340 0.001 0.000 0.202 57 Q C 0.957 176.944 176.000 -0.021 0.000 0.896 57 Q CA 0.651 56.438 55.803 -0.027 0.000 0.942 57 Q CB 1.377 30.095 28.738 -0.034 0.000 1.083 57 Q HN 0.380 nan 8.270 nan 0.000 0.510 58 G N 1.153 109.942 108.800 -0.017 0.000 2.160 58 G HA2 -0.248 3.712 3.960 0.001 0.000 0.244 58 G HA3 -0.248 3.712 3.960 0.001 0.000 0.244 58 G C 0.218 175.112 174.900 -0.011 0.000 1.022 58 G CA 0.490 45.582 45.100 -0.013 0.000 0.741 58 G HN 0.328 nan 8.290 nan 0.000 0.508 59 V N -3.198 116.708 119.914 -0.013 0.000 2.914 59 V HA 0.913 5.034 4.120 0.001 0.000 0.314 59 V C -0.031 176.060 176.094 -0.006 0.000 1.084 59 V CA -1.277 61.017 62.300 -0.011 0.000 0.963 59 V CB 2.123 33.935 31.823 -0.017 0.000 1.025 59 V HN 0.435 nan 8.190 nan 0.000 0.432 60 E N 2.367 122.567 120.200 -0.001 0.000 2.289 60 E HA 0.583 4.934 4.350 0.001 0.000 0.278 60 E C -1.137 175.469 176.600 0.009 0.000 1.032 60 E CA -0.193 56.212 56.400 0.008 0.000 0.854 60 E CB 1.401 31.108 29.700 0.012 0.000 1.046 60 E HN 0.860 nan 8.360 nan 0.000 0.409 61 L N 5.269 126.504 121.223 0.020 0.000 2.504 61 L HA 0.363 4.704 4.340 0.001 0.000 0.265 61 L C -1.454 175.452 176.870 0.060 0.000 0.975 61 L CA -0.525 54.334 54.840 0.031 0.000 0.864 61 L CB 1.233 43.303 42.059 0.018 0.000 1.212 61 L HN 0.677 nan 8.230 nan 0.000 0.416 62 D N 2.013 122.454 120.400 0.069 0.000 2.433 62 D HA 0.029 4.670 4.640 0.001 0.000 0.255 62 D C 0.940 177.335 176.300 0.158 0.000 1.226 62 D CA -0.064 53.995 54.000 0.099 0.000 1.015 62 D CB 0.329 41.178 40.800 0.082 0.000 1.091 62 D HN 0.468 nan 8.370 nan 0.000 0.527 63 Y N 0.129 120.438 120.300 0.016 0.000 2.181 63 Y HA -0.153 4.398 4.550 0.001 0.000 0.288 63 Y C 1.523 177.433 175.900 0.016 0.000 1.146 63 Y CA 1.850 59.955 58.100 0.007 0.000 1.164 63 Y CB -0.365 38.085 38.460 -0.017 0.000 0.982 63 Y HN 0.333 nan 8.280 nan 0.000 0.515 64 D N -0.743 119.659 120.400 0.003 0.000 2.117 64 D HA -0.125 4.516 4.640 0.001 0.000 0.197 64 D C 2.404 178.693 176.300 -0.017 0.000 0.987 64 D CA 1.434 55.389 54.000 -0.074 0.000 0.829 64 D CB -0.912 39.889 40.800 0.002 0.000 0.961 64 D HN 0.490 nan 8.370 nan 0.000 0.460 65 G N 0.995 109.817 108.800 0.036 0.000 2.446 65 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 65 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 65 G C 1.749 176.705 174.900 0.094 0.000 1.168 65 G CA 1.448 46.587 45.100 0.064 0.000 0.771 65 G HN 0.401 nan 8.290 nan 0.000 0.551 66 A N 0.602 123.477 122.820 0.091 0.000 1.902 66 A HA -0.022 4.299 4.320 0.001 0.000 0.217 66 A C 2.464 180.133 177.584 0.143 0.000 1.181 66 A CA 1.641 53.764 52.037 0.144 0.000 0.623 66 A CB -0.369 18.730 19.000 0.165 0.000 0.818 66 A HN 0.348 nan 8.150 nan 0.000 0.443 67 R N -0.843 119.654 120.500 -0.006 0.000 2.075 67 R HA -0.123 4.218 4.340 0.001 0.000 0.232 67 R C 2.260 178.669 176.300 0.180 0.000 1.126 67 R CA 1.361 57.487 56.100 0.044 0.000 0.963 67 R CB -0.337 29.788 30.300 -0.291 0.000 0.858 67 R HN 0.788 nan 8.270 nan 0.000 0.435 68 E N 0.160 120.427 120.200 0.112 0.000 2.085 68 E HA -0.257 4.093 4.350 0.001 0.000 0.194 68 E C 1.770 178.474 176.600 0.174 0.000 0.994 68 E CA 1.323 57.806 56.400 0.139 0.000 0.801 68 E CB -0.151 29.616 29.700 0.111 0.000 0.743 68 E HN 0.315 nan 8.360 nan 0.000 0.453 69 Y N 0.477 120.823 120.300 0.077 0.000 2.114 69 Y HA -0.213 4.338 4.550 0.001 0.000 0.284 69 Y C 2.061 177.992 175.900 0.051 0.000 1.143 69 Y CA 1.634 59.776 58.100 0.071 0.000 1.135 69 Y CB -0.454 38.054 38.460 0.081 0.000 0.980 69 Y HN -0.098 nan 8.280 nan 0.000 0.499 70 V N -0.501 119.376 119.914 -0.062 0.000 2.295 70 V HA -0.323 3.798 4.120 0.001 0.000 0.246 70 V C 1.844 177.712 176.094 -0.377 0.000 1.049 70 V CA 2.270 64.405 62.300 -0.275 0.000 1.024 70 V CB -0.926 30.783 31.823 -0.190 0.000 0.648 70 V HN 0.478 nan 8.190 nan 0.000 0.447 71 Y N 0.253 120.404 120.300 -0.247 0.000 2.544 71 Y HA 0.408 4.959 4.550 0.001 0.000 0.286 71 Y C 1.599 177.420 175.900 -0.131 0.000 1.141 71 Y CA 0.598 58.512 58.100 -0.309 0.000 1.299 71 Y CB -0.239 37.995 38.460 -0.378 0.000 1.030 71 Y HN 0.390 nan 8.280 nan 0.000 0.543 75 F N 2.224 122.071 119.950 -0.172 0.000 2.154 75 F HA -0.143 4.385 4.527 0.001 0.000 0.301 75 F C 2.032 177.771 175.800 -0.102 0.000 1.087 75 F CA 2.343 60.149 58.000 -0.324 0.000 1.274 75 F CB -0.308 38.394 39.000 -0.496 0.000 1.009 75 F HN 0.465 nan 8.300 nan 0.000 0.485 76 A N -0.091 122.680 122.820 -0.081 0.000 1.917 76 A HA -0.306 4.015 4.320 0.001 0.000 0.219 76 A C 2.213 179.698 177.584 -0.165 0.000 1.182 76 A CA 2.058 54.024 52.037 -0.119 0.000 0.633 76 A CB -1.069 17.924 19.000 -0.011 0.000 0.819 76 A HN 0.618 nan 8.150 nan 0.000 0.448 77 E N -1.988 118.160 120.200 -0.087 0.000 2.107 77 E HA -0.212 4.139 4.350 0.001 0.000 0.191 77 E C 1.810 178.374 176.600 -0.060 0.000 0.982 77 E CA 1.001 57.364 56.400 -0.060 0.000 0.809 77 E CB -0.313 29.387 29.700 0.000 0.000 0.756 77 E HN 0.744 nan 8.360 nan 0.000 0.459 78 W N 1.980 123.147 121.300 -0.222 0.000 2.358 78 W HA -0.155 4.506 4.660 0.001 0.000 0.303 78 W C 2.338 178.702 176.519 -0.259 0.000 1.208 78 W CA 2.150 59.420 57.345 -0.125 0.000 1.274 78 W CB 0.014 29.378 29.460 -0.161 0.000 1.138 78 W HN -0.016 nan 8.180 nan 0.000 0.515 79 K N -0.322 119.893 120.400 -0.309 0.000 2.057 79 K HA -0.226 4.095 4.320 0.001 0.000 0.207 79 K C 2.078 178.520 176.600 -0.264 0.000 1.049 79 K CA 2.321 58.399 56.287 -0.348 0.000 0.931 79 K CB -0.651 31.512 32.500 -0.561 0.000 0.714 79 K HN 0.248 nan 8.250 nan 0.000 0.440 80 T N -0.788 113.616 114.554 -0.250 0.000 2.867 80 T HA -0.078 4.273 4.350 0.001 0.000 0.268 80 T C 1.933 176.447 174.700 -0.311 0.000 1.057 80 T CA 1.056 63.022 62.100 -0.223 0.000 1.136 80 T CB -0.174 68.591 68.868 -0.172 0.000 0.874 80 T HN 0.209 nan 8.240 nan 0.000 0.466 81 L N -1.895 119.053 121.223 -0.459 0.000 2.249 81 L HA 0.248 4.589 4.340 0.001 0.000 0.207 81 L C 1.980 178.256 176.870 -0.990 0.000 1.090 81 L CA 0.805 55.194 54.840 -0.751 0.000 0.802 81 L CB -0.089 41.384 42.059 -0.976 0.000 0.947 81 L HN 0.214 nan 8.230 nan 0.000 0.453 82 Y N -1.748 118.184 120.300 -0.612 0.000 2.452 82 Y HA 0.223 4.774 4.550 0.001 0.000 0.262 82 Y C 1.141 176.699 175.900 -0.570 0.000 1.089 82 Y CA -0.692 56.949 58.100 -0.764 0.000 1.262 82 Y CB 0.320 37.888 38.460 -1.487 0.000 1.236 82 Y HN 0.021 nan 8.280 nan 0.000 0.512 83 Q N 2.185 121.795 119.800 -0.317 0.000 2.267 83 Q HA 0.521 4.861 4.340 0.001 0.000 0.255 83 Q C -0.271 175.697 176.000 -0.054 0.000 0.923 83 Q CA -0.238 55.518 55.803 -0.079 0.000 0.925 83 Q CB 0.797 29.578 28.738 0.071 0.000 1.195 83 Q HN 0.253 nan 8.270 nan 0.000 0.417 84 K N 3.540 123.938 120.400 -0.003 0.000 2.156 84 K HA 0.580 4.901 4.320 0.001 0.000 0.250 84 K C -2.710 173.903 176.600 0.022 0.000 0.955 84 K CA -1.681 54.602 56.287 -0.006 0.000 0.855 84 K CB 0.244 32.740 32.500 -0.007 0.000 1.101 84 K HN 0.555 nan 8.250 nan 0.000 0.434 85 P HA 0.335 nan 4.420 nan 0.000 0.269 85 P C -0.507 176.809 177.300 0.028 0.000 1.209 85 P CA -0.295 62.819 63.100 0.024 0.000 0.776 85 P CB 0.915 32.622 31.700 0.013 0.000 0.876 86 A N 2.588 125.429 122.820 0.035 0.000 2.454 86 A HA 0.394 4.715 4.320 0.001 0.000 0.260 86 A C 0.950 178.548 177.584 0.023 0.000 1.106 86 A CA -0.119 51.938 52.037 0.033 0.000 0.780 86 A CB -0.536 18.486 19.000 0.037 0.000 1.044 86 A HN 0.641 nan 8.150 nan 0.000 0.498 87 S N 0.000 115.712 115.700 0.020 0.000 2.498 87 S HA 0.000 4.471 4.470 0.001 0.000 0.327 87 S CA 0.000 58.209 58.200 0.014 0.000 1.107 87 S CB 0.000 63.208 63.200 0.013 0.000 0.593 87 S HN 0.000 nan 8.310 nan 0.000 0.517