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 1l0l_1_H DATA FIRST_RESID 1 DATA SEQUENCE GDPKEEEEEE EELVDPLTTV REQcEQLEKC VKARERLELC DERVSSRSQT DATA SEQUENCE EEDCTEELLD FLHARDHcVA HKLFNSLK 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.900 174.900 0.001 0.000 0.000 1 G CA 0.000 45.101 45.100 0.001 0.000 0.000 2 D N 1.380 121.780 120.400 0.001 0.000 5.662 2 D HA 0.024 4.664 4.640 -0.000 0.000 0.177 2 D C -2.065 174.235 176.300 0.000 0.000 1.485 2 D CA -0.371 53.629 54.000 0.000 0.000 1.776 2 D CB 0.876 41.676 40.800 0.000 0.000 4.751 2 D HN 0.269 nan 8.370 nan 0.000 0.713 3 P HA -0.201 nan 4.420 nan 0.000 0.213 3 P C 1.339 178.639 177.300 -0.001 0.000 1.170 3 P CA 1.218 64.318 63.100 -0.000 0.000 0.902 3 P CB 0.206 31.905 31.700 -0.000 0.000 0.789 4 K N 0.013 120.412 120.400 -0.001 0.000 2.127 4 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 4 K C 1.712 178.312 176.600 -0.001 0.000 1.047 4 K CA 1.862 58.149 56.287 -0.001 0.000 0.927 4 K CB -0.227 32.273 32.500 -0.001 0.000 0.716 4 K HN 0.314 nan 8.250 nan 0.000 0.450 5 E N -0.488 119.711 120.200 -0.001 0.000 2.502 5 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 5 E C 1.273 177.873 176.600 -0.001 0.000 1.062 5 E CA 0.283 56.682 56.400 -0.001 0.000 0.867 5 E CB 0.238 29.938 29.700 -0.001 0.000 0.888 5 E HN 0.377 nan 8.360 nan 0.000 0.510 6 E N 1.424 121.624 120.200 -0.001 0.000 2.086 6 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 6 E C 1.664 178.263 176.600 -0.002 0.000 0.975 6 E CA 0.552 56.951 56.400 -0.002 0.000 0.813 6 E CB 0.181 29.880 29.700 -0.001 0.000 0.768 6 E HN 0.321 nan 8.360 nan 0.000 0.457 7 E N 0.529 120.728 120.200 -0.002 0.000 2.274 7 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 7 E C 1.849 178.447 176.600 -0.003 0.000 0.996 7 E CA 0.432 56.830 56.400 -0.003 0.000 0.840 7 E CB 0.150 29.849 29.700 -0.002 0.000 0.772 7 E HN 0.229 nan 8.360 nan 0.000 0.491 8 E N 1.297 121.495 120.200 -0.002 0.000 2.216 8 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 8 E C 1.969 178.568 176.600 -0.002 0.000 0.988 8 E CA 0.577 56.975 56.400 -0.002 0.000 0.834 8 E CB 0.154 29.853 29.700 -0.002 0.000 0.772 8 E HN 0.232 nan 8.360 nan 0.000 0.479 9 E N 0.604 120.803 120.200 -0.002 0.000 2.208 9 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 9 E C 1.484 178.082 176.600 -0.004 0.000 0.988 9 E CA 0.863 57.261 56.400 -0.003 0.000 0.828 9 E CB 0.093 29.791 29.700 -0.002 0.000 0.763 9 E HN 0.321 nan 8.360 nan 0.000 0.478 10 E N 0.136 120.334 120.200 -0.004 0.000 2.230 10 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 10 E C 1.706 178.302 176.600 -0.006 0.000 0.987 10 E CA 0.688 57.085 56.400 -0.006 0.000 0.841 10 E CB 0.211 29.908 29.700 -0.006 0.000 0.783 10 E HN 0.314 nan 8.360 nan 0.000 0.481 11 E N 0.369 120.566 120.200 -0.004 0.000 2.166 11 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 11 E C 1.734 178.332 176.600 -0.004 0.000 0.967 11 E CA 0.151 56.548 56.400 -0.004 0.000 0.840 11 E CB 0.365 30.063 29.700 -0.003 0.000 0.795 11 E HN 0.047 nan 8.360 nan 0.000 0.470 12 E N 0.203 120.401 120.200 -0.003 0.000 2.265 12 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 12 E C 0.019 176.617 176.600 -0.004 0.000 0.996 12 E CA 0.664 57.062 56.400 -0.003 0.000 0.832 12 E CB 0.163 29.861 29.700 -0.002 0.000 0.756 12 E HN 0.156 nan 8.360 nan 0.000 0.491 13 L N -1.902 119.318 121.223 -0.005 0.000 0.592 13 L HA -0.162 4.178 4.340 -0.000 0.000 0.356 13 L C -0.230 176.636 176.870 -0.007 0.000 1.048 13 L CA -0.444 54.392 54.840 -0.007 0.000 1.223 13 L CB -0.720 41.335 42.059 -0.007 0.000 0.025 13 L HN -0.179 nan 8.230 nan 0.000 0.091 14 V N -2.242 117.666 119.914 -0.010 0.000 3.193 14 V HA 0.498 4.618 4.120 -0.000 0.000 0.320 14 V C 0.793 176.880 176.094 -0.013 0.000 1.112 14 V CA 0.106 62.400 62.300 -0.011 0.000 1.026 14 V CB 1.439 33.255 31.823 -0.011 0.000 1.128 14 V HN 0.915 nan 8.190 nan 0.000 0.452 15 D N -1.086 119.307 120.400 -0.011 0.000 2.350 15 D HA -0.017 4.623 4.640 -0.000 0.000 0.216 15 D C -0.918 175.372 176.300 -0.016 0.000 0.968 15 D CA 0.289 54.283 54.000 -0.011 0.000 0.894 15 D CB -1.536 39.260 40.800 -0.007 0.000 0.909 15 D HN 0.460 nan 8.370 nan 0.000 0.520 16 P HA -0.248 nan 4.420 nan 0.000 0.216 16 P C 1.675 178.955 177.300 -0.034 0.000 0.860 16 P CA 0.941 64.017 63.100 -0.040 0.000 1.042 16 P CB -0.118 31.545 31.700 -0.061 0.000 0.716 17 L N -1.413 119.787 121.223 -0.037 0.000 2.129 17 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 17 L C 2.172 179.040 176.870 -0.004 0.000 1.087 17 L CA 2.185 57.011 54.840 -0.024 0.000 0.757 17 L CB -1.656 40.389 42.059 -0.023 0.000 0.896 17 L HN 0.031 nan 8.230 nan 0.000 0.434 18 T N -1.743 112.810 114.554 -0.001 0.000 2.674 18 T HA -0.207 4.143 4.350 -0.000 0.000 0.265 18 T C 1.841 176.549 174.700 0.013 0.000 1.039 18 T CA 1.978 64.084 62.100 0.010 0.000 1.150 18 T CB -0.370 68.502 68.868 0.007 0.000 0.864 18 T HN 0.604 nan 8.240 nan 0.000 0.427 19 T N 1.397 115.955 114.554 0.006 0.000 2.788 19 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 19 T C 1.975 176.683 174.700 0.014 0.000 1.044 19 T CA 1.650 63.756 62.100 0.010 0.000 1.139 19 T CB -0.519 68.352 68.868 0.004 0.000 0.867 19 T HN 0.209 nan 8.240 nan 0.000 0.454 20 V N 0.971 120.891 119.914 0.011 0.000 2.323 20 V HA 0.002 4.122 4.120 -0.000 0.000 0.244 20 V C 2.904 179.010 176.094 0.020 0.000 1.041 20 V CA 1.748 64.057 62.300 0.016 0.000 1.025 20 V CB -0.840 30.991 31.823 0.012 0.000 0.656 20 V HN 0.364 nan 8.190 nan 0.000 0.451 21 R N 0.024 120.537 120.500 0.022 0.000 2.080 21 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 21 R C 2.499 178.830 176.300 0.051 0.000 1.137 21 R CA 2.080 58.200 56.100 0.033 0.000 0.943 21 R CB -0.375 29.951 30.300 0.043 0.000 0.846 21 R HN 0.610 nan 8.270 nan 0.000 0.431 22 E N 0.372 120.601 120.200 0.048 0.000 2.070 22 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 22 E C 2.087 178.716 176.600 0.049 0.000 1.004 22 E CA 1.506 57.938 56.400 0.053 0.000 0.805 22 E CB 0.032 29.755 29.700 0.037 0.000 0.744 22 E HN 0.313 nan 8.360 nan 0.000 0.451 23 Q N -0.624 119.197 119.800 0.035 0.000 2.167 23 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 23 Q C 2.093 178.110 176.000 0.029 0.000 0.970 23 Q CA 1.300 57.120 55.803 0.029 0.000 0.855 23 Q CB 0.046 28.798 28.738 0.023 0.000 0.911 23 Q HN 0.350 nan 8.270 nan 0.000 0.438 24 c N -0.106 118.509 118.600 0.025 0.000 2.522 24 c HA -0.015 4.555 4.570 -0.000 0.000 0.280 24 c C 2.322 176.421 174.090 0.014 0.000 1.303 24 c CA 0.505 56.839 56.329 0.008 0.000 1.709 24 c CB -0.528 41.974 42.510 -0.012 0.000 2.071 24 c HN 0.631 nan 8.230 nan 0.000 0.492 25 E N 0.446 120.680 120.200 0.057 0.000 2.273 25 E HA -0.307 4.043 4.350 -0.000 0.000 0.198 25 E C 2.152 178.868 176.600 0.193 0.000 1.002 25 E CA 1.204 57.722 56.400 0.195 0.000 0.828 25 E CB -0.148 29.704 29.700 0.253 0.000 0.747 25 E HN 0.687 nan 8.360 nan 0.000 0.491 26 Q N -0.189 119.673 119.800 0.104 0.000 2.123 26 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 26 Q C 0.431 176.470 176.000 0.066 0.000 0.966 26 Q CA 0.296 56.145 55.803 0.077 0.000 0.845 26 Q CB 0.132 28.900 28.738 0.050 0.000 0.907 26 Q HN 0.253 nan 8.270 nan 0.000 0.439 27 L N 1.331 122.584 121.223 0.049 0.000 2.476 27 L HA -0.028 4.312 4.340 -0.000 0.000 0.264 27 L C 1.722 178.611 176.870 0.032 0.000 1.224 27 L CA -0.298 54.559 54.840 0.029 0.000 0.821 27 L CB 0.185 42.249 42.059 0.008 0.000 1.101 27 L HN 0.296 nan 8.230 nan 0.000 0.488 28 E N 1.620 121.829 120.200 0.016 0.000 2.094 28 E HA -0.314 4.036 4.350 -0.000 0.000 0.232 28 E C 1.767 178.378 176.600 0.018 0.000 1.055 28 E CA 2.643 59.051 56.400 0.013 0.000 0.923 28 E CB 0.038 29.738 29.700 -0.001 0.000 0.815 28 E HN 0.547 nan 8.360 nan 0.000 0.502 29 K N -0.105 120.295 120.400 0.000 0.000 2.211 29 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 29 K C 2.353 178.972 176.600 0.031 0.000 1.047 29 K CA 1.485 57.771 56.287 -0.002 0.000 0.935 29 K CB -0.477 32.001 32.500 -0.036 0.000 0.728 29 K HN 0.218 nan 8.250 nan 0.000 0.452 30 C N 0.199 119.522 119.300 0.039 0.000 2.508 30 C HA -0.074 4.386 4.460 -0.000 0.000 0.280 30 C C 2.595 177.734 174.990 0.247 0.000 1.262 30 C CA 0.586 59.672 59.018 0.114 0.000 1.706 30 C CB -0.888 26.870 27.740 0.030 0.000 2.078 30 C HN 0.409 nan 8.230 nan 0.000 0.480 31 V N 0.739 120.750 119.914 0.162 0.000 2.546 31 V HA -0.254 3.866 4.120 -0.000 0.000 0.254 31 V C 2.234 178.383 176.094 0.091 0.000 1.076 31 V CA 2.286 64.661 62.300 0.125 0.000 1.087 31 V CB -0.965 30.901 31.823 0.072 0.000 0.674 31 V HN 0.589 nan 8.190 nan 0.000 0.470 32 K N 0.879 121.328 120.400 0.082 0.000 2.025 32 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 32 K C 2.298 178.941 176.600 0.070 0.000 1.049 32 K CA 1.474 57.795 56.287 0.056 0.000 0.933 32 K CB -0.462 32.060 32.500 0.036 0.000 0.714 32 K HN 0.528 nan 8.250 nan 0.000 0.438 33 A N 0.885 123.780 122.820 0.125 0.000 1.929 33 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 33 A C 2.072 179.725 177.584 0.115 0.000 1.176 33 A CA 1.314 53.441 52.037 0.150 0.000 0.628 33 A CB -0.443 18.698 19.000 0.236 0.000 0.816 33 A HN 0.290 nan 8.150 nan 0.000 0.444 34 R N 0.079 120.648 120.500 0.115 0.000 2.081 34 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 34 R C 2.250 178.504 176.300 -0.078 0.000 1.131 34 R CA 1.809 57.824 56.100 -0.141 0.000 0.960 34 R CB -0.270 29.917 30.300 -0.188 0.000 0.856 34 R HN 0.781 nan 8.270 nan 0.000 0.436 35 E N 0.248 120.440 120.200 -0.014 0.000 2.077 35 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 35 E C 1.934 178.526 176.600 -0.012 0.000 0.989 35 E CA 1.120 57.512 56.400 -0.013 0.000 0.800 35 E CB -0.057 29.645 29.700 0.005 0.000 0.746 35 E HN 0.306 nan 8.360 nan 0.000 0.452 36 R N 0.220 120.720 120.500 0.001 0.000 2.115 36 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 36 R C 2.542 178.837 176.300 -0.010 0.000 1.111 36 R CA 0.980 57.081 56.100 0.002 0.000 0.976 36 R CB -0.170 30.140 30.300 0.017 0.000 0.870 36 R HN 0.314 nan 8.270 nan 0.000 0.445 37 L N 0.778 121.986 121.223 -0.026 0.000 1.993 37 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 37 L C 1.925 178.763 176.870 -0.053 0.000 1.074 37 L CA 1.537 56.349 54.840 -0.047 0.000 0.746 37 L CB -0.270 41.729 42.059 -0.101 0.000 0.896 37 L HN 0.217 nan 8.230 nan 0.000 0.435 38 E N -0.104 120.054 120.200 -0.070 0.000 2.169 38 E HA -0.309 4.041 4.350 -0.000 0.000 0.202 38 E C 2.187 178.765 176.600 -0.036 0.000 1.016 38 E CA 1.638 58.003 56.400 -0.058 0.000 0.817 38 E CB -0.207 29.458 29.700 -0.057 0.000 0.736 38 E HN 0.486 nan 8.360 nan 0.000 0.462 39 L N 0.345 121.552 121.223 -0.027 0.000 2.027 39 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 39 L C 2.975 179.836 176.870 -0.016 0.000 1.074 39 L CA 1.279 56.108 54.840 -0.018 0.000 0.745 39 L CB -0.579 41.473 42.059 -0.012 0.000 0.898 39 L HN 0.446 nan 8.230 nan 0.000 0.433 40 C N -2.078 117.212 119.300 -0.016 0.000 2.446 40 C HA -0.071 4.389 4.460 -0.000 0.000 0.279 40 C C 2.311 177.292 174.990 -0.015 0.000 1.366 40 C CA 0.027 59.037 59.018 -0.012 0.000 1.763 40 C CB -0.708 27.027 27.740 -0.008 0.000 1.929 40 C HN 0.468 nan 8.230 nan 0.000 0.509 41 D N 1.054 121.440 120.400 -0.023 0.000 2.182 41 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 41 D C 2.282 178.570 176.300 -0.020 0.000 0.986 41 D CA 1.706 55.690 54.000 -0.026 0.000 0.847 41 D CB -0.362 40.414 40.800 -0.040 0.000 0.942 41 D HN 0.835 nan 8.370 nan 0.000 0.467 42 E N 0.428 120.617 120.200 -0.019 0.000 2.051 42 E HA -0.153 4.197 4.350 -0.000 0.000 0.189 42 E C 1.941 178.535 176.600 -0.011 0.000 0.979 42 E CA 0.331 56.722 56.400 -0.015 0.000 0.803 42 E CB -0.007 29.684 29.700 -0.014 0.000 0.761 42 E HN 0.242 nan 8.360 nan 0.000 0.451 43 R N 0.216 120.710 120.500 -0.010 0.000 2.377 43 R HA -0.012 4.328 4.340 -0.000 0.000 0.207 43 R C 1.401 177.697 176.300 -0.006 0.000 1.075 43 R CA 0.854 56.950 56.100 -0.007 0.000 1.035 43 R CB 0.031 30.327 30.300 -0.006 0.000 0.857 43 R HN 0.073 nan 8.270 nan 0.000 0.475 44 V N 0.306 120.216 119.914 -0.007 0.000 3.379 44 V HA -0.067 4.053 4.120 -0.000 0.000 0.249 44 V C 2.309 178.400 176.094 -0.006 0.000 1.184 44 V CA 1.088 63.384 62.300 -0.006 0.000 1.106 44 V CB 0.844 32.663 31.823 -0.006 0.000 0.826 44 V HN 0.547 nan 8.190 nan 0.000 0.465 45 S N 0.058 115.753 115.700 -0.008 0.000 2.383 45 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 45 S C 2.174 176.771 174.600 -0.006 0.000 1.026 45 S CA 1.775 59.970 58.200 -0.007 0.000 0.981 45 S CB -0.482 62.713 63.200 -0.009 0.000 0.818 45 S HN 0.498 nan 8.310 nan 0.000 0.472 46 S N 2.211 117.908 115.700 -0.006 0.000 2.456 46 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 46 S C 1.535 176.132 174.600 -0.004 0.000 1.046 46 S CA 1.157 59.354 58.200 -0.005 0.000 1.175 46 S CB -0.587 62.610 63.200 -0.005 0.000 1.129 46 S HN 0.615 nan 8.310 nan 0.000 0.420 47 R N 1.600 122.098 120.500 -0.003 0.000 4.031 47 R HA 0.188 4.528 4.340 -0.000 0.000 0.269 47 R C 0.457 176.755 176.300 -0.003 0.000 1.668 47 R CA 0.096 56.194 56.100 -0.003 0.000 1.432 47 R CB -0.400 29.899 30.300 -0.002 0.000 1.374 47 R HN 0.441 nan 8.270 nan 0.000 0.681 48 S N 1.242 116.940 115.700 -0.003 0.000 3.420 48 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 48 S C -0.258 174.341 174.600 -0.002 0.000 0.972 48 S CA 0.837 59.035 58.200 -0.003 0.000 1.178 48 S CB -0.242 62.956 63.200 -0.003 0.000 1.260 48 S HN 0.450 nan 8.310 nan 0.000 0.469 49 Q N 0.847 120.646 119.800 -0.002 0.000 3.155 49 Q HA 0.052 4.392 4.340 -0.000 0.000 0.186 49 Q C -1.078 174.921 176.000 -0.001 0.000 0.949 49 Q CA 0.313 56.116 55.803 -0.001 0.000 1.252 49 Q CB 0.669 29.407 28.738 -0.001 0.000 1.715 49 Q HN 0.848 nan 8.270 nan 0.000 0.608 50 T N 0.152 114.706 114.554 -0.000 0.000 1.616 50 T HA 0.024 4.374 4.350 -0.000 0.000 0.650 50 T C -0.602 174.098 174.700 -0.000 0.000 0.943 50 T CA 1.066 63.166 62.100 -0.000 0.000 3.446 50 T CB -0.580 68.287 68.868 -0.000 0.000 2.003 50 T HN 0.944 nan 8.240 nan 0.000 0.436 51 E N 0.906 121.106 120.200 0.000 0.000 2.375 51 E HA 0.373 4.723 4.350 -0.000 0.000 0.280 51 E C 0.185 176.785 176.600 0.001 0.000 1.219 51 E CA 0.021 56.422 56.400 0.000 0.000 0.973 51 E CB 0.086 29.786 29.700 -0.000 0.000 1.166 51 E HN 1.069 nan 8.360 nan 0.000 0.416 52 E N 1.412 121.612 120.200 0.001 0.000 4.471 52 E HA 0.202 4.552 4.350 -0.000 0.000 0.553 52 E C -0.050 176.552 176.600 0.003 0.000 1.497 52 E CA 0.240 56.641 56.400 0.002 0.000 3.644 52 E CB 0.127 29.829 29.700 0.003 0.000 1.401 52 E HN 0.395 nan 8.360 nan 0.000 0.458 53 D N -2.498 117.904 120.400 0.004 0.000 2.553 53 D HA 0.382 5.022 4.640 -0.000 0.000 0.249 53 D C -1.230 175.073 176.300 0.005 0.000 1.062 53 D CA -0.948 53.055 54.000 0.005 0.000 1.085 53 D CB 1.956 42.761 40.800 0.007 0.000 1.350 53 D HN 0.418 nan 8.370 nan 0.000 0.575 54 C N 0.669 119.973 119.300 0.006 0.000 3.304 54 C HA 0.217 4.677 4.460 -0.000 0.000 0.264 54 C C 1.653 176.651 174.990 0.013 0.000 2.233 54 C CA -0.233 58.789 59.018 0.006 0.000 1.661 54 C CB -0.822 26.918 27.740 -0.001 0.000 3.383 54 C HN 0.622 nan 8.230 nan 0.000 0.427 55 T N 0.527 115.091 114.554 0.017 0.000 2.746 55 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 55 T C 1.785 176.506 174.700 0.035 0.000 1.039 55 T CA 1.959 64.074 62.100 0.025 0.000 1.142 55 T CB -0.013 68.869 68.868 0.024 0.000 0.866 55 T HN 0.772 nan 8.240 nan 0.000 0.444 56 E N 0.905 121.124 120.200 0.031 0.000 2.051 56 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 56 E C 1.965 178.592 176.600 0.045 0.000 0.991 56 E CA 1.244 57.666 56.400 0.037 0.000 0.799 56 E CB -0.020 29.696 29.700 0.026 0.000 0.748 56 E HN 0.407 nan 8.360 nan 0.000 0.449 57 E N 0.482 120.704 120.200 0.036 0.000 2.265 57 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 57 E C 1.747 178.386 176.600 0.065 0.000 0.996 57 E CA 0.654 57.078 56.400 0.040 0.000 0.832 57 E CB -0.134 29.577 29.700 0.018 0.000 0.756 57 E HN 0.255 nan 8.360 nan 0.000 0.491 58 L N -0.027 121.236 121.223 0.065 0.000 2.049 58 L HA -0.023 4.317 4.340 -0.000 0.000 0.203 58 L C 1.802 178.770 176.870 0.163 0.000 1.074 58 L CA 1.415 56.314 54.840 0.098 0.000 0.749 58 L CB -0.481 41.618 42.059 0.066 0.000 0.907 58 L HN 0.137 nan 8.230 nan 0.000 0.439 59 L N -0.163 121.134 121.223 0.123 0.000 2.021 59 L HA -0.308 4.032 4.340 -0.000 0.000 0.215 59 L C 2.284 179.253 176.870 0.166 0.000 1.074 59 L CA 1.680 56.599 54.840 0.132 0.000 0.760 59 L CB -1.017 41.104 42.059 0.103 0.000 0.889 59 L HN 0.321 nan 8.230 nan 0.000 0.433 60 D N -0.396 120.088 120.400 0.140 0.000 2.133 60 D HA -0.258 4.382 4.640 -0.000 0.000 0.195 60 D C 1.824 178.222 176.300 0.163 0.000 0.997 60 D CA 1.445 55.515 54.000 0.117 0.000 0.840 60 D CB -0.333 40.513 40.800 0.076 0.000 0.947 60 D HN 0.314 nan 8.370 nan 0.000 0.452 61 F N 0.905 120.889 119.950 0.056 0.000 2.113 61 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 61 F C 2.054 177.900 175.800 0.077 0.000 1.103 61 F CA 1.070 59.102 58.000 0.053 0.000 1.248 61 F CB -0.297 38.724 39.000 0.034 0.000 0.999 61 F HN -0.108 nan 8.300 nan 0.000 0.475 62 L N -0.195 121.048 121.223 0.033 0.000 2.012 62 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 62 L C 2.520 179.344 176.870 -0.077 0.000 1.073 62 L CA 2.007 56.797 54.840 -0.083 0.000 0.748 62 L CB -1.251 40.848 42.059 0.067 0.000 0.891 62 L HN 0.264 nan 8.230 nan 0.000 0.431 63 H N -0.475 118.561 119.070 -0.056 0.000 2.292 63 H HA -0.297 4.259 4.556 -0.000 0.000 0.292 63 H C 2.179 177.481 175.328 -0.043 0.000 1.100 63 H CA 2.047 58.082 56.048 -0.022 0.000 1.238 63 H CB 0.083 29.842 29.762 -0.004 0.000 1.355 63 H HN 0.401 nan 8.280 nan 0.000 0.484 64 A N 0.449 123.311 122.820 0.069 0.000 1.898 64 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 64 A C 2.340 179.878 177.584 -0.078 0.000 1.181 64 A CA 1.470 53.491 52.037 -0.027 0.000 0.620 64 A CB -0.630 18.318 19.000 -0.088 0.000 0.819 64 A HN 0.497 nan 8.150 nan 0.000 0.442 65 R N 0.036 120.385 120.500 -0.252 0.000 2.082 65 R HA -0.171 4.169 4.340 -0.000 0.000 0.228 65 R C 1.608 177.862 176.300 -0.077 0.000 1.140 65 R CA 2.021 57.975 56.100 -0.242 0.000 0.920 65 R CB -0.626 29.390 30.300 -0.474 0.000 0.828 65 R HN 0.475 nan 8.270 nan 0.000 0.430 66 D N -0.650 119.707 120.400 -0.073 0.000 2.190 66 D HA -0.233 4.407 4.640 -0.000 0.000 0.200 66 D C 1.757 178.071 176.300 0.024 0.000 0.992 66 D CA 1.663 55.650 54.000 -0.022 0.000 0.854 66 D CB -0.365 40.411 40.800 -0.039 0.000 0.936 66 D HN 0.517 nan 8.370 nan 0.000 0.462 67 H N 0.649 119.696 119.070 -0.038 0.000 2.267 67 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 67 H C 2.450 177.800 175.328 0.037 0.000 1.080 67 H CA 2.904 58.955 56.048 0.004 0.000 1.278 67 H CB -0.176 29.606 29.762 0.033 0.000 1.365 67 H HN 0.315 nan 8.280 nan 0.000 0.489 68 c N -0.567 118.169 118.600 0.226 0.000 2.456 68 c HA 0.093 4.663 4.570 -0.000 0.000 0.279 68 c C 2.614 176.764 174.090 0.100 0.000 1.427 68 c CA 0.139 56.561 56.329 0.155 0.000 1.778 68 c CB -1.132 41.430 42.510 0.087 0.000 1.842 68 c HN 0.420 nan 8.230 nan 0.000 0.531 69 V N 2.156 122.110 119.914 0.066 0.000 2.261 69 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 69 V C 3.191 179.335 176.094 0.084 0.000 1.047 69 V CA 2.482 64.816 62.300 0.056 0.000 1.015 69 V CB -1.282 30.558 31.823 0.029 0.000 0.642 69 V HN 0.654 nan 8.190 nan 0.000 0.446 70 A N -1.126 121.729 122.820 0.057 0.000 1.908 70 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 70 A C 2.033 179.648 177.584 0.051 0.000 1.181 70 A CA 2.429 54.497 52.037 0.053 0.000 0.627 70 A CB -0.921 18.049 19.000 -0.051 0.000 0.818 70 A HN 0.758 nan 8.150 nan 0.000 0.445 71 H N -0.082 118.962 119.070 -0.044 0.000 2.267 71 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 71 H C 2.116 177.458 175.328 0.022 0.000 1.080 71 H CA 2.457 58.489 56.048 -0.026 0.000 1.278 71 H CB 0.029 29.786 29.762 -0.009 0.000 1.365 71 H HN 0.489 nan 8.280 nan 0.000 0.489 72 K N 0.278 120.815 120.400 0.229 0.000 2.044 72 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 72 K C 2.157 178.830 176.600 0.122 0.000 1.049 72 K CA 0.744 57.126 56.287 0.158 0.000 0.945 72 K CB -0.293 32.276 32.500 0.114 0.000 0.724 72 K HN 0.211 nan 8.250 nan 0.000 0.440 73 L N 0.823 122.119 121.223 0.121 0.000 2.085 73 L HA -0.334 4.006 4.340 -0.000 0.000 0.247 73 L C 1.885 178.821 176.870 0.110 0.000 1.096 73 L CA 1.705 56.601 54.840 0.094 0.000 0.845 73 L CB -0.494 41.618 42.059 0.089 0.000 0.930 73 L HN 0.106 nan 8.230 nan 0.000 0.436 74 F N 0.077 120.017 119.950 -0.016 0.000 2.090 74 F HA -0.411 4.116 4.527 0.000 0.000 0.288 74 F C 2.298 178.089 175.800 -0.015 0.000 1.031 74 F CA 2.069 60.057 58.000 -0.020 0.000 1.315 74 F CB -1.069 37.911 39.000 -0.032 0.000 1.043 74 F HN 0.432 nan 8.300 nan 0.000 0.496 75 N N -0.084 118.704 118.700 0.146 0.000 2.205 75 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 75 N C 1.751 177.285 175.510 0.040 0.000 1.015 75 N CA 1.622 54.720 53.050 0.080 0.000 0.862 75 N CB -0.261 38.265 38.487 0.064 0.000 0.986 75 N HN 0.269 nan 8.380 nan 0.000 0.429 76 S N -0.147 115.562 115.700 0.015 0.000 2.406 76 S HA 0.134 4.604 4.470 -0.000 0.000 0.224 76 S C 0.819 175.395 174.600 -0.039 0.000 1.030 76 S CA -0.139 58.053 58.200 -0.013 0.000 0.958 76 S CB 0.114 63.301 63.200 -0.021 0.000 0.811 76 S HN 0.266 nan 8.310 nan 0.000 0.489 77 L N 2.907 124.081 121.223 -0.082 0.000 2.699 77 L HA 0.110 4.450 4.340 -0.000 0.000 0.283 77 L C 0.021 176.858 176.870 -0.054 0.000 1.166 77 L CA 0.136 54.902 54.840 -0.122 0.000 1.043 77 L CB -0.848 41.034 42.059 -0.295 0.000 1.369 77 L HN 0.275 nan 8.230 nan 0.000 0.462 78 K N 0.000 120.379 120.400 -0.035 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 78 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543