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 1ehd_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcGSQGGGAT cPGLRccSIW GWcGDSEPYc GRTcENKcWS GERSDHRcGA DATA SEQUENCE AVGNPPcGQD RccSVHGWcG GGNDYcSGGK cQYRcSSS 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.145 176.300 -0.259 0.000 0.893 2 R CA 0.000 55.787 56.100 -0.522 0.000 0.921 2 R CB 0.000 29.949 30.300 -0.584 0.000 0.687 3 c N -1.546 116.912 118.600 -0.236 0.000 3.320 3 c HA 0.910 5.475 4.570 -0.010 0.000 0.335 3 c C 0.900 174.918 174.090 -0.120 0.000 1.430 3 c CA 0.138 56.389 56.329 -0.130 0.000 1.271 3 c CB 0.987 43.456 42.510 -0.069 0.000 1.609 3 c HN 1.286 nan 8.230 nan 0.000 0.457 4 G N 1.624 110.371 108.800 -0.088 0.000 2.575 4 G HA2 -0.097 3.857 3.960 -0.010 0.000 0.267 4 G HA3 -0.097 3.857 3.960 -0.010 0.000 0.267 4 G C 0.986 175.836 174.900 -0.082 0.000 1.264 4 G CA 1.308 46.361 45.100 -0.078 0.000 0.935 4 G HN 2.512 nan 8.290 nan 0.000 0.568 5 S N -1.365 114.289 115.700 -0.077 0.000 2.382 5 S HA -0.121 4.343 4.470 -0.010 0.000 0.228 5 S C 2.071 176.629 174.600 -0.072 0.000 1.027 5 S CA 2.194 60.353 58.200 -0.068 0.000 0.991 5 S CB -0.209 62.953 63.200 -0.064 0.000 0.823 5 S HN 0.693 nan 8.310 nan 0.000 0.469 6 Q N 1.594 121.345 119.800 -0.082 0.000 2.224 6 Q HA 0.225 4.559 4.340 -0.010 0.000 0.203 6 Q C 1.633 177.556 176.000 -0.129 0.000 0.970 6 Q CA 1.276 57.028 55.803 -0.086 0.000 0.865 6 Q CB -0.606 28.084 28.738 -0.080 0.000 0.922 6 Q HN 0.703 nan 8.270 nan 0.000 0.445 7 G N -2.089 106.619 108.800 -0.154 0.000 3.936 7 G HA2 0.446 4.401 3.960 -0.010 0.000 0.296 7 G HA3 0.446 4.401 3.960 -0.010 0.000 0.296 7 G C 0.592 175.418 174.900 -0.123 0.000 1.121 7 G CA 0.029 45.021 45.100 -0.181 0.000 0.899 7 G HN 0.364 nan 8.290 nan 0.000 0.542 8 G N -0.900 107.845 108.800 -0.090 0.000 2.195 8 G HA2 0.171 4.125 3.960 -0.010 0.000 0.246 8 G HA3 0.171 4.125 3.960 -0.010 0.000 0.246 8 G C 1.188 176.051 174.900 -0.062 0.000 0.984 8 G CA 0.890 45.949 45.100 -0.069 0.000 0.633 8 G HN 1.981 nan 8.290 nan 0.000 0.525 9 G N -1.006 107.754 108.800 -0.068 0.000 2.159 9 G HA2 0.271 4.225 3.960 -0.010 0.000 0.227 9 G HA3 0.271 4.225 3.960 -0.010 0.000 0.227 9 G C 0.792 175.657 174.900 -0.058 0.000 0.986 9 G CA 1.042 46.107 45.100 -0.058 0.000 0.651 9 G HN 2.284 nan 8.290 nan 0.000 0.523 10 A N 0.273 123.053 122.820 -0.066 0.000 2.445 10 A HA 0.645 4.959 4.320 -0.010 0.000 0.242 10 A C 0.856 178.402 177.584 -0.062 0.000 1.075 10 A CA 1.307 53.306 52.037 -0.063 0.000 0.777 10 A CB 0.304 19.261 19.000 -0.071 0.000 1.013 10 A HN 0.795 nan 8.150 nan 0.000 0.493 11 T N 1.362 115.881 114.554 -0.058 0.000 2.922 11 T HA 0.335 4.679 4.350 -0.010 0.000 0.285 11 T C 0.185 174.850 174.700 -0.059 0.000 1.005 11 T CA -0.276 61.787 62.100 -0.061 0.000 1.061 11 T CB 0.566 69.393 68.868 -0.069 0.000 1.007 11 T HN 0.706 nan 8.240 nan 0.000 0.502 12 c N 4.058 122.624 118.600 -0.057 0.000 2.637 12 c HA 0.255 4.819 4.570 -0.010 0.000 0.418 12 c C -1.794 172.261 174.090 -0.057 0.000 1.319 12 c CA -1.157 55.144 56.329 -0.047 0.000 1.949 12 c CB -0.703 41.784 42.510 -0.038 0.000 2.639 12 c HN 0.662 nan 8.230 nan 0.000 0.594 13 P HA 0.192 nan 4.420 nan 0.000 0.264 13 P C 0.788 178.064 177.300 -0.039 0.000 1.183 13 P CA 1.758 64.836 63.100 -0.036 0.000 0.763 13 P CB 0.180 31.869 31.700 -0.018 0.000 0.807 14 G N 2.961 111.734 108.800 -0.044 0.000 2.148 14 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.254 14 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.254 14 G C 0.386 175.233 174.900 -0.089 0.000 0.981 14 G CA -0.212 44.870 45.100 -0.029 0.000 0.670 14 G HN 0.589 nan 8.290 nan 0.000 0.528 15 L N -1.372 119.744 121.223 -0.178 0.000 3.742 15 L HA -0.183 4.151 4.340 -0.010 0.000 0.431 15 L C 1.419 178.214 176.870 -0.125 0.000 1.220 15 L CA 1.868 56.548 54.840 -0.266 0.000 0.863 15 L CB -2.187 39.439 42.059 -0.722 0.000 1.751 15 L HN 0.729 nan 8.230 nan 0.000 0.922 16 R N -1.079 119.383 120.500 -0.063 0.000 2.580 16 R HA 0.400 4.734 4.340 -0.010 0.000 0.267 16 R C 0.495 176.774 176.300 -0.035 0.000 1.125 16 R CA -0.476 55.606 56.100 -0.029 0.000 1.188 16 R CB 0.621 30.895 30.300 -0.042 0.000 1.155 16 R HN 0.261 nan 8.270 nan 0.000 0.586 17 c N 0.456 119.035 118.600 -0.034 0.000 2.601 17 c HA 0.160 4.724 4.570 -0.010 0.000 0.409 17 c C 0.894 175.007 174.090 0.038 0.000 1.293 17 c CA -0.928 55.382 56.329 -0.031 0.000 2.101 17 c CB -0.119 42.335 42.510 -0.093 0.000 2.639 17 c HN 0.652 nan 8.230 nan 0.000 0.592 18 c N 4.926 123.545 118.600 0.031 0.000 2.264 18 c HA 0.600 5.164 4.570 -0.010 0.000 0.324 18 c C 0.906 175.038 174.090 0.070 0.000 1.267 18 c CA -0.282 56.090 56.329 0.072 0.000 1.618 18 c CB -0.966 41.545 42.510 0.003 0.000 2.278 18 c HN 1.097 nan 8.230 nan 0.000 0.499 19 S N 5.274 121.080 115.700 0.176 0.000 2.608 19 S HA 0.222 4.686 4.470 -0.010 0.000 0.261 19 S C 1.306 175.834 174.600 -0.120 0.000 1.314 19 S CA -0.052 58.167 58.200 0.032 0.000 0.992 19 S CB 0.389 63.663 63.200 0.124 0.000 0.935 19 S HN 0.951 nan 8.310 nan 0.000 0.564 20 I N -2.685 117.632 120.570 -0.422 0.000 2.756 20 I HA 0.016 4.180 4.170 -0.010 0.000 0.262 20 I C 1.119 176.939 176.117 -0.495 0.000 1.225 20 I CA 0.702 61.680 61.300 -0.536 0.000 1.472 20 I CB -0.452 37.079 38.000 -0.782 0.000 1.094 20 I HN 0.540 nan 8.210 nan 0.000 0.454 21 W N 2.462 123.778 121.300 0.026 0.000 3.256 21 W HA 0.357 5.010 4.660 -0.011 0.000 0.269 21 W C 1.500 178.063 176.519 0.073 0.000 1.310 21 W CA 0.625 58.022 57.345 0.087 0.000 1.673 21 W CB -0.557 28.995 29.460 0.153 0.000 1.115 21 W HN 0.492 nan 8.180 nan 0.000 0.686 22 G N 0.064 108.929 108.800 0.109 0.000 2.171 22 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.238 22 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.238 22 G C -0.737 173.971 174.900 -0.321 0.000 1.039 22 G CA -0.489 44.541 45.100 -0.117 0.000 0.759 22 G HN 0.212 nan 8.290 nan 0.000 0.501 23 W N -1.202 120.211 121.300 0.188 0.000 2.864 23 W HA 0.646 5.305 4.660 -0.002 0.000 0.343 23 W C 0.477 177.173 176.519 0.295 0.000 1.109 23 W CA -1.166 56.323 57.345 0.240 0.000 1.192 23 W CB 1.337 30.998 29.460 0.335 0.000 1.426 23 W HN 0.275 nan 8.180 nan 0.000 0.529 24 c N 2.220 121.057 118.600 0.395 0.000 2.401 24 c HA 0.975 5.539 4.570 -0.010 0.000 0.365 24 c C 0.806 174.722 174.090 -0.291 0.000 1.250 24 c CA 0.057 56.454 56.329 0.114 0.000 2.131 24 c CB 0.049 42.586 42.510 0.045 0.000 2.445 24 c HN 0.828 nan 8.230 nan 0.000 0.550 25 G N 1.504 109.989 108.800 -0.525 0.000 2.430 25 G HA2 0.437 4.392 3.960 -0.010 0.000 0.300 25 G HA3 0.437 4.392 3.960 -0.010 0.000 0.300 25 G C -0.950 173.701 174.900 -0.415 0.000 1.330 25 G CA -0.249 44.243 45.100 -1.014 0.000 0.813 25 G HN 0.520 nan 8.290 nan 0.000 0.487 26 D N -0.547 119.690 120.400 -0.270 0.000 2.514 26 D HA 0.147 4.781 4.640 -0.010 0.000 0.225 26 D C 1.279 177.649 176.300 0.118 0.000 1.159 26 D CA 0.553 54.546 54.000 -0.013 0.000 0.823 26 D CB 1.088 41.922 40.800 0.056 0.000 1.097 26 D HN 0.490 nan 8.370 nan 0.000 0.519 27 S N 0.303 116.084 115.700 0.135 0.000 2.707 27 S HA 0.177 4.642 4.470 -0.010 0.000 0.276 27 S C 1.257 175.888 174.600 0.052 0.000 1.179 27 S CA -0.563 57.770 58.200 0.222 0.000 0.992 27 S CB 2.648 65.997 63.200 0.249 0.000 1.030 27 S HN -0.178 nan 8.310 nan 0.000 0.554 28 E N 1.255 121.536 120.200 0.136 0.000 2.114 28 E HA -0.127 4.217 4.350 -0.010 0.000 0.199 28 E C -0.859 175.712 176.600 -0.049 0.000 1.008 28 E CA 1.866 58.268 56.400 0.004 0.000 0.810 28 E CB -1.855 27.990 29.700 0.242 0.000 0.739 28 E HN 0.492 nan 8.360 nan 0.000 0.456 29 P HA -0.145 nan 4.420 nan 0.000 0.217 29 P C 0.762 177.988 177.300 -0.124 0.000 1.148 29 P CA 1.362 64.441 63.100 -0.035 0.000 0.828 29 P CB -0.216 31.421 31.700 -0.104 0.000 0.783 30 Y N -2.686 117.583 120.300 -0.052 0.000 2.389 30 Y HA 0.003 4.546 4.550 -0.011 0.000 0.292 30 Y C 2.290 178.035 175.900 -0.258 0.000 1.117 30 Y CA 0.754 58.803 58.100 -0.084 0.000 1.195 30 Y CB -0.745 37.677 38.460 -0.063 0.000 1.076 30 Y HN -0.058 nan 8.280 nan 0.000 0.548 31 c N -0.844 117.529 118.600 -0.379 0.000 2.912 31 c HA 0.441 5.005 4.570 -0.010 0.000 0.274 31 c C 1.998 175.643 174.090 -0.742 0.000 1.248 31 c CA 0.220 56.049 56.329 -0.833 0.000 1.694 31 c CB -0.918 40.481 42.510 -1.850 0.000 2.024 31 c HN 0.596 nan 8.230 nan 0.000 0.605 32 G N 0.069 108.598 108.800 -0.452 0.000 3.329 32 G HA2 0.157 4.111 3.960 -0.010 0.000 0.180 32 G HA3 0.157 4.111 3.960 -0.010 0.000 0.180 32 G C 1.176 176.056 174.900 -0.033 0.000 1.640 32 G CA -0.209 44.839 45.100 -0.087 0.000 1.018 32 G HN 0.230 nan 8.290 nan 0.000 0.581 33 R N -0.228 120.279 120.500 0.011 0.000 2.081 33 R HA -0.081 4.253 4.340 -0.010 0.000 0.235 33 R C 2.140 178.402 176.300 -0.063 0.000 1.131 33 R CA 1.865 57.964 56.100 -0.002 0.000 0.960 33 R CB -0.587 29.728 30.300 0.026 0.000 0.856 33 R HN 0.496 nan 8.270 nan 0.000 0.436 34 T N -2.102 112.400 114.554 -0.086 0.000 3.330 34 T HA 0.139 4.483 4.350 -0.010 0.000 0.249 34 T C 0.414 174.959 174.700 -0.257 0.000 0.980 34 T CA -0.521 61.452 62.100 -0.212 0.000 0.920 34 T CB -0.709 68.069 68.868 -0.150 0.000 1.065 34 T HN 0.165 nan 8.240 nan 0.000 0.588 35 c N 1.113 119.607 118.600 -0.176 0.000 2.401 35 c HA 0.474 5.038 4.570 -0.010 0.000 0.365 35 c C 1.655 175.660 174.090 -0.143 0.000 1.250 35 c CA -0.445 55.794 56.329 -0.151 0.000 2.131 35 c CB 1.016 43.440 42.510 -0.144 0.000 2.445 35 c HN 0.818 nan 8.230 nan 0.000 0.550 36 E N 2.210 122.334 120.200 -0.125 0.000 2.206 36 E HA 0.104 4.448 4.350 -0.010 0.000 0.195 36 E C 0.017 176.572 176.600 -0.074 0.000 0.935 36 E CA 0.486 56.819 56.400 -0.112 0.000 0.875 36 E CB 0.253 29.880 29.700 -0.121 0.000 0.841 36 E HN 0.910 nan 8.360 nan 0.000 0.477 37 N N -1.110 117.554 118.700 -0.059 0.000 2.823 37 N HA 0.130 4.864 4.740 -0.010 0.000 0.251 37 N C -1.426 174.062 175.510 -0.038 0.000 1.392 37 N CA -0.702 52.321 53.050 -0.044 0.000 0.864 37 N CB 0.998 39.458 38.487 -0.045 0.000 1.481 37 N HN -0.223 nan 8.380 nan 0.000 0.508 38 K N -0.798 119.587 120.400 -0.025 0.000 3.257 38 K HA -0.131 4.183 4.320 -0.010 0.000 0.270 38 K C -0.791 175.809 176.600 0.000 0.000 0.984 38 K CA 0.480 56.762 56.287 -0.009 0.000 0.739 38 K CB -2.638 29.841 32.500 -0.035 0.000 1.351 38 K HN 0.728 nan 8.250 nan 0.000 0.463 39 c N -0.673 117.932 118.600 0.008 0.000 2.335 39 c HA 0.386 4.950 4.570 -0.010 0.000 0.363 39 c C 2.170 176.343 174.090 0.138 0.000 1.198 39 c CA -0.990 55.330 56.329 -0.016 0.000 2.279 39 c CB 0.337 42.834 42.510 -0.022 0.000 2.334 39 c HN 0.627 nan 8.230 nan 0.000 0.559 40 W N 1.485 122.817 121.300 0.054 0.000 2.342 40 W HA -0.117 4.538 4.660 -0.008 0.000 0.297 40 W C 2.520 179.067 176.519 0.046 0.000 1.213 40 W CA 1.952 59.330 57.345 0.054 0.000 1.251 40 W CB -1.544 27.948 29.460 0.054 0.000 1.136 40 W HN 0.843 nan 8.180 nan 0.000 0.526 41 S N -0.707 115.151 115.700 0.262 0.000 2.547 41 S HA 0.030 4.494 4.470 -0.010 0.000 0.235 41 S C 1.829 176.496 174.600 0.112 0.000 0.980 41 S CA 1.056 59.350 58.200 0.157 0.000 0.941 41 S CB -0.662 62.607 63.200 0.115 0.000 0.763 41 S HN 0.155 nan 8.310 nan 0.000 0.532 42 G N 0.624 109.493 108.800 0.115 0.000 3.042 42 G HA2 0.127 4.081 3.960 -0.010 0.000 0.212 42 G HA3 0.127 4.081 3.960 -0.010 0.000 0.212 42 G C 0.135 175.085 174.900 0.084 0.000 1.166 42 G CA -0.500 44.647 45.100 0.079 0.000 0.767 42 G HN 0.620 nan 8.290 nan 0.000 0.546 43 E N 1.179 121.445 120.200 0.110 0.000 2.415 43 E HA 0.122 4.466 4.350 -0.010 0.000 0.263 43 E C 0.284 176.915 176.600 0.051 0.000 0.995 43 E CA -0.513 55.950 56.400 0.105 0.000 0.915 43 E CB 0.496 30.279 29.700 0.138 0.000 0.951 43 E HN 0.180 nan 8.360 nan 0.000 0.449 44 R N 1.852 122.368 120.500 0.027 0.000 2.698 44 R HA -0.057 4.277 4.340 -0.010 0.000 0.266 44 R C 1.611 177.833 176.300 -0.129 0.000 1.026 44 R CA 0.606 56.688 56.100 -0.030 0.000 1.102 44 R CB 0.376 30.659 30.300 -0.028 0.000 0.978 44 R HN 0.715 nan 8.270 nan 0.000 0.436 45 S N 0.751 116.364 115.700 -0.145 0.000 2.419 45 S HA -0.166 4.299 4.470 -0.010 0.000 0.233 45 S C 1.123 175.444 174.600 -0.465 0.000 1.016 45 S CA 1.390 59.443 58.200 -0.244 0.000 0.974 45 S CB -0.150 62.982 63.200 -0.114 0.000 0.786 45 S HN 0.803 nan 8.310 nan 0.000 0.492 46 D N 0.318 120.564 120.400 -0.257 0.000 2.340 46 D HA -0.073 4.561 4.640 -0.010 0.000 0.220 46 D C 0.383 176.716 176.300 0.056 0.000 1.039 46 D CA 0.260 54.200 54.000 -0.102 0.000 0.866 46 D CB -1.043 39.790 40.800 0.056 0.000 0.913 46 D HN 0.565 nan 8.370 nan 0.000 0.523 47 H N -1.087 118.068 119.070 0.141 0.000 3.010 47 H HA -0.178 4.372 4.556 -0.010 0.000 0.272 47 H C -0.058 175.337 175.328 0.112 0.000 1.151 47 H CA 0.958 57.097 56.048 0.152 0.000 1.159 47 H CB -1.868 28.017 29.762 0.204 0.000 1.295 47 H HN 0.385 nan 8.280 nan 0.000 0.344 48 R N 0.462 120.951 120.500 -0.018 0.000 2.641 48 R HA 0.379 4.713 4.340 -0.010 0.000 0.269 48 R C 0.827 177.019 176.300 -0.180 0.000 1.074 48 R CA 0.911 56.788 56.100 -0.371 0.000 1.133 48 R CB 0.967 31.015 30.300 -0.420 0.000 1.029 48 R HN 0.475 nan 8.270 nan 0.000 0.488 49 c N -1.474 116.989 118.600 -0.229 0.000 3.336 49 c HA 0.927 5.491 4.570 -0.010 0.000 0.339 49 c C 0.272 174.310 174.090 -0.086 0.000 1.468 49 c CA -0.009 56.277 56.329 -0.072 0.000 1.287 49 c CB 0.809 43.274 42.510 -0.074 0.000 1.682 49 c HN 1.073 nan 8.230 nan 0.000 0.451 50 G N -0.320 108.532 108.800 0.088 0.000 2.631 50 G HA2 0.419 4.374 3.960 -0.010 0.000 0.504 50 G HA3 0.419 4.374 3.960 -0.010 0.000 0.504 50 G C 0.574 175.534 174.900 0.099 0.000 1.306 50 G CA 0.401 45.567 45.100 0.110 0.000 0.897 50 G HN 2.414 nan 8.290 nan 0.000 0.520 51 A N -0.625 122.236 122.820 0.069 0.000 1.930 51 A HA 0.388 4.703 4.320 -0.010 0.000 0.217 51 A C 2.947 180.536 177.584 0.008 0.000 1.175 51 A CA 3.175 55.237 52.037 0.040 0.000 0.627 51 A CB -0.915 18.104 19.000 0.031 0.000 0.815 51 A HN 2.481 nan 8.150 nan 0.000 0.443 52 A N -0.166 122.646 122.820 -0.013 0.000 2.024 52 A HA 0.020 4.334 4.320 -0.010 0.000 0.220 52 A C 1.696 179.261 177.584 -0.032 0.000 1.164 52 A CA 1.858 53.878 52.037 -0.027 0.000 0.643 52 A CB -0.780 18.191 19.000 -0.048 0.000 0.806 52 A HN 1.132 nan 8.150 nan 0.000 0.451 53 V N -4.485 115.409 119.914 -0.034 0.000 3.121 53 V HA 0.604 4.718 4.120 -0.010 0.000 0.344 53 V C 0.986 177.077 176.094 -0.005 0.000 1.390 53 V CA 0.091 62.373 62.300 -0.030 0.000 1.177 53 V CB -0.872 30.917 31.823 -0.057 0.000 1.163 53 V HN 1.379 nan 8.190 nan 0.000 0.484 54 G N 1.487 110.289 108.800 0.002 0.000 2.198 54 G HA2 -0.328 3.627 3.960 -0.010 0.000 0.257 54 G HA3 -0.328 3.627 3.960 -0.010 0.000 0.257 54 G C 0.109 175.015 174.900 0.009 0.000 1.042 54 G CA 0.216 45.317 45.100 0.002 0.000 0.791 54 G HN 0.932 nan 8.290 nan 0.000 0.502 55 N N -1.024 117.703 118.700 0.046 0.000 2.688 55 N HA -0.155 4.579 4.740 -0.010 0.000 0.258 55 N C -1.799 173.740 175.510 0.049 0.000 1.016 55 N CA 0.755 53.847 53.050 0.070 0.000 0.747 55 N CB -0.283 38.157 38.487 -0.078 0.000 0.895 55 N HN 0.633 nan 8.380 nan 0.000 0.543 56 P HA 0.179 nan 4.420 nan 0.000 0.274 56 P C -2.457 174.954 177.300 0.184 0.000 1.237 56 P CA -0.899 62.261 63.100 0.099 0.000 0.793 56 P CB 0.635 32.380 31.700 0.074 0.000 0.977 57 P HA 0.125 nan 4.420 nan 0.000 0.274 57 P C -0.424 177.022 177.300 0.244 0.000 1.260 57 P CA -0.090 63.142 63.100 0.219 0.000 0.793 57 P CB 0.582 32.379 31.700 0.162 0.000 1.048 58 c N -0.671 118.089 118.600 0.267 0.000 2.630 58 c HA 0.745 5.310 4.570 -0.010 0.000 0.346 58 c C 1.318 175.543 174.090 0.224 0.000 1.245 58 c CA -0.173 56.273 56.329 0.195 0.000 1.804 58 c CB 1.400 43.993 42.510 0.138 0.000 2.279 58 c HN 0.729 nan 8.230 nan 0.000 0.498 59 G N -0.251 108.614 108.800 0.109 0.000 2.535 59 G HA2 0.388 4.342 3.960 -0.010 0.000 0.282 59 G HA3 0.388 4.342 3.960 -0.010 0.000 0.282 59 G C -0.581 174.107 174.900 -0.354 0.000 1.350 59 G CA -0.185 44.913 45.100 -0.003 0.000 1.039 59 G HN 0.847 nan 8.290 nan 0.000 0.509 60 Q N -0.178 119.081 119.800 -0.901 0.000 2.274 60 Q HA 0.094 4.428 4.340 -0.010 0.000 0.280 60 Q C -0.297 175.359 176.000 -0.572 0.000 1.047 60 Q CA 0.373 55.351 55.803 -1.375 0.000 0.907 60 Q CB 0.145 27.979 28.738 -1.508 0.000 1.171 60 Q HN 0.570 nan 8.270 nan 0.000 0.381 61 D N 2.173 122.350 120.400 -0.370 0.000 2.945 61 D HA -0.197 4.437 4.640 -0.010 0.000 0.225 61 D C -0.823 175.408 176.300 -0.115 0.000 1.158 61 D CA 1.103 55.005 54.000 -0.162 0.000 0.805 61 D CB -0.488 40.218 40.800 -0.157 0.000 1.098 61 D HN 0.599 nan 8.370 nan 0.000 0.426 62 R N -0.881 119.559 120.500 -0.100 0.000 2.854 62 R HA 0.776 5.110 4.340 -0.010 0.000 0.271 62 R C -0.564 175.742 176.300 0.010 0.000 0.996 62 R CA -0.533 55.521 56.100 -0.077 0.000 0.961 62 R CB 2.115 32.345 30.300 -0.115 0.000 1.182 62 R HN 0.068 nan 8.270 nan 0.000 0.479 63 c N 0.151 118.764 118.600 0.022 0.000 2.898 63 c HA 0.437 5.001 4.570 -0.010 0.000 0.304 63 c C -0.229 173.888 174.090 0.044 0.000 1.237 63 c CA -1.041 55.328 56.329 0.067 0.000 1.529 63 c CB 1.642 44.211 42.510 0.098 0.000 2.021 63 c HN 0.908 nan 8.230 nan 0.000 0.474 64 c N 3.555 122.096 118.600 -0.098 0.000 2.303 64 c HA 0.632 5.196 4.570 -0.010 0.000 0.341 64 c C 0.988 174.989 174.090 -0.149 0.000 1.244 64 c CA 0.112 56.285 56.329 -0.261 0.000 1.765 64 c CB -1.284 40.630 42.510 -0.994 0.000 2.379 64 c HN 1.055 nan 8.230 nan 0.000 0.530 65 S N 4.236 119.975 115.700 0.065 0.000 2.624 65 S HA 0.244 4.708 4.470 -0.010 0.000 0.263 65 S C 1.240 175.783 174.600 -0.095 0.000 1.287 65 S CA -0.021 58.191 58.200 0.020 0.000 0.990 65 S CB 1.109 64.345 63.200 0.060 0.000 0.950 65 S HN 1.569 nan 8.310 nan 0.000 0.561 66 V N -1.138 118.661 119.914 -0.191 0.000 2.867 66 V HA -0.084 4.030 4.120 -0.010 0.000 0.260 66 V C 1.725 177.643 176.094 -0.293 0.000 1.099 66 V CA 1.430 63.574 62.300 -0.261 0.000 1.122 66 V CB -1.561 30.068 31.823 -0.324 0.000 0.708 66 V HN 0.921 nan 8.190 nan 0.000 0.490 67 H N 1.256 120.351 119.070 0.042 0.000 2.548 67 H HA 0.357 4.907 4.556 -0.009 0.000 0.265 67 H C 1.939 177.303 175.328 0.061 0.000 0.969 67 H CA 0.681 56.797 56.048 0.114 0.000 1.155 67 H CB 0.562 30.455 29.762 0.218 0.000 1.394 67 H HN 0.673 nan 8.280 nan 0.000 0.570 68 G N 0.269 109.072 108.800 0.005 0.000 2.167 68 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.194 68 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.194 68 G C -0.905 173.640 174.900 -0.592 0.000 1.027 68 G CA -0.272 44.665 45.100 -0.272 0.000 0.717 68 G HN 0.250 nan 8.290 nan 0.000 0.501 69 W N -0.801 120.574 121.300 0.125 0.000 3.022 69 W HA 0.635 5.290 4.660 -0.008 0.000 0.335 69 W C 0.524 177.151 176.519 0.180 0.000 1.133 69 W CA -1.260 56.193 57.345 0.180 0.000 1.219 69 W CB 1.015 30.645 29.460 0.283 0.000 1.409 69 W HN 0.283 nan 8.180 nan 0.000 0.507 70 c N 2.423 121.172 118.600 0.249 0.000 2.605 70 c HA 0.931 5.495 4.570 -0.010 0.000 0.404 70 c C 0.959 174.867 174.090 -0.303 0.000 1.284 70 c CA 0.298 56.657 56.329 0.049 0.000 2.199 70 c CB -0.112 42.434 42.510 0.060 0.000 2.647 70 c HN 0.867 nan 8.230 nan 0.000 0.604 71 G N 0.671 109.083 108.800 -0.646 0.000 2.441 71 G HA2 0.622 4.576 3.960 -0.010 0.000 0.294 71 G HA3 0.622 4.576 3.960 -0.010 0.000 0.294 71 G C -1.027 173.490 174.900 -0.639 0.000 1.393 71 G CA 0.060 44.447 45.100 -1.190 0.000 0.796 71 G HN 1.061 nan 8.290 nan 0.000 0.494 72 G N -1.868 106.677 108.800 -0.425 0.000 2.511 72 G HA2 0.936 4.891 3.960 -0.010 0.000 0.318 72 G HA3 0.936 4.891 3.960 -0.010 0.000 0.318 72 G C 0.465 175.404 174.900 0.066 0.000 1.210 72 G CA 0.426 45.459 45.100 -0.112 0.000 0.969 72 G HN 2.295 nan 8.290 nan 0.000 0.484 73 G N 0.308 109.154 108.800 0.077 0.000 2.796 73 G HA2 -0.218 3.737 3.960 -0.010 0.000 0.571 73 G HA3 -0.218 3.737 3.960 -0.010 0.000 0.571 73 G C 0.747 175.726 174.900 0.132 0.000 1.370 73 G CA 0.239 45.397 45.100 0.096 0.000 0.856 73 G HN 0.766 nan 8.290 nan 0.000 0.538 74 N N 0.274 119.022 118.700 0.081 0.000 2.132 74 N HA -0.104 4.630 4.740 -0.010 0.000 0.191 74 N C 1.574 177.102 175.510 0.031 0.000 1.015 74 N CA 1.904 54.984 53.050 0.051 0.000 0.864 74 N CB -0.303 38.199 38.487 0.025 0.000 1.006 74 N HN 0.587 nan 8.380 nan 0.000 0.430 75 D N -1.163 119.247 120.400 0.016 0.000 2.310 75 D HA -0.064 4.570 4.640 -0.010 0.000 0.212 75 D C 1.110 177.204 176.300 -0.345 0.000 0.965 75 D CA 0.746 54.653 54.000 -0.156 0.000 0.879 75 D CB -0.031 40.624 40.800 -0.242 0.000 0.921 75 D HN 0.452 nan 8.370 nan 0.000 0.510 76 Y N -1.617 118.697 120.300 0.024 0.000 2.607 76 Y HA 0.151 4.695 4.550 -0.010 0.000 0.276 76 Y C 2.111 178.014 175.900 0.005 0.000 1.117 76 Y CA 0.075 58.188 58.100 0.022 0.000 1.273 76 Y CB 0.288 38.759 38.460 0.018 0.000 1.282 76 Y HN -0.018 nan 8.280 nan 0.000 0.514 77 c N -0.987 117.707 118.600 0.156 0.000 2.791 77 c HA 0.283 4.847 4.570 -0.010 0.000 0.288 77 c C 1.031 175.156 174.090 0.057 0.000 1.271 77 c CA -0.122 56.266 56.329 0.098 0.000 1.726 77 c CB -0.476 42.090 42.510 0.092 0.000 2.145 77 c HN 0.165 nan 8.230 nan 0.000 0.572 78 S N 0.505 116.229 115.700 0.041 0.000 2.672 78 S HA 0.519 4.984 4.470 -0.010 0.000 0.276 78 S C 0.538 175.146 174.600 0.012 0.000 1.207 78 S CA -0.272 57.943 58.200 0.025 0.000 1.002 78 S CB 0.716 63.928 63.200 0.020 0.000 0.998 78 S HN 0.584 nan 8.310 nan 0.000 0.542 79 G N -0.040 108.767 108.800 0.011 0.000 2.134 79 G HA2 0.313 4.267 3.960 -0.010 0.000 0.253 79 G HA3 0.313 4.267 3.960 -0.010 0.000 0.253 79 G C 1.209 176.106 174.900 -0.005 0.000 0.960 79 G CA 0.228 45.331 45.100 0.005 0.000 0.922 79 G HN 1.474 nan 8.290 nan 0.000 0.394 80 G N 2.360 111.154 108.800 -0.011 0.000 2.336 80 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.233 80 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.233 80 G C 1.367 176.240 174.900 -0.045 0.000 1.053 80 G CA 0.754 45.840 45.100 -0.023 0.000 0.625 80 G HN 0.685 nan 8.290 nan 0.000 0.511 81 K N -0.295 120.080 120.400 -0.042 0.000 2.356 81 K HA 0.279 4.593 4.320 -0.010 0.000 0.195 81 K C 0.735 177.292 176.600 -0.072 0.000 1.037 81 K CA 0.576 56.820 56.287 -0.071 0.000 1.014 81 K CB 0.473 32.937 32.500 -0.061 0.000 0.815 81 K HN 0.466 nan 8.250 nan 0.000 0.507 82 c N 2.683 121.263 118.600 -0.035 0.000 2.303 82 c HA 0.240 4.804 4.570 -0.010 0.000 0.326 82 c C 1.567 175.642 174.090 -0.024 0.000 1.285 82 c CA -0.485 55.834 56.329 -0.018 0.000 1.675 82 c CB 0.628 43.152 42.510 0.023 0.000 2.289 82 c HN 0.567 nan 8.230 nan 0.000 0.512 83 Q N 3.851 123.616 119.800 -0.058 0.000 2.396 83 Q HA 0.245 4.579 4.340 -0.010 0.000 0.220 83 Q C -0.464 175.603 176.000 0.112 0.000 0.900 83 Q CA 0.444 56.242 55.803 -0.009 0.000 0.925 83 Q CB 0.400 29.114 28.738 -0.041 0.000 1.065 83 Q HN 0.859 nan 8.270 nan 0.000 0.535 84 Y N -2.856 117.466 120.300 0.036 0.000 2.641 84 Y HA 0.533 5.079 4.550 -0.007 0.000 0.333 84 Y C -1.126 174.810 175.900 0.059 0.000 1.174 84 Y CA -1.801 56.322 58.100 0.039 0.000 1.057 84 Y CB 0.765 39.243 38.460 0.031 0.000 1.322 84 Y HN 0.040 nan 8.280 nan 0.000 0.457 85 R N -0.121 120.586 120.500 0.345 0.000 3.152 85 R HA -0.161 4.173 4.340 -0.010 0.000 0.252 85 R C -0.643 175.758 176.300 0.168 0.000 0.930 85 R CA 0.774 57.026 56.100 0.253 0.000 0.642 85 R CB -2.054 28.449 30.300 0.339 0.000 1.205 85 R HN 0.849 nan 8.270 nan 0.000 0.452 86 c N 0.081 118.758 118.600 0.128 0.000 2.578 86 c HA 0.047 4.611 4.570 -0.010 0.000 0.285 86 c C 1.198 175.336 174.090 0.080 0.000 1.297 86 c CA 0.312 56.697 56.329 0.094 0.000 1.690 86 c CB -0.615 41.940 42.510 0.075 0.000 1.773 86 c HN 0.764 nan 8.230 nan 0.000 0.594 87 S N 1.574 117.325 115.700 0.085 0.000 3.252 87 S HA -0.180 4.285 4.470 -0.010 0.000 0.349 87 S C 0.779 175.411 174.600 0.053 0.000 0.899 87 S CA 0.926 59.168 58.200 0.070 0.000 1.273 87 S CB -0.891 62.349 63.200 0.067 0.000 0.868 87 S HN 0.857 nan 8.310 nan 0.000 0.472 88 S N -1.542 114.188 115.700 0.049 0.000 7.378 88 S HA 0.250 4.714 4.470 -0.010 0.000 0.046 88 S C -0.230 174.394 174.600 0.040 0.000 1.546 88 S CA -0.037 58.186 58.200 0.040 0.000 0.911 88 S CB 0.001 63.224 63.200 0.038 0.000 0.790 88 S HN 0.931 nan 8.310 nan 0.000 0.539 89 S N 0.000 115.724 115.700 0.040 0.000 2.498 89 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 89 S CA 0.000 58.223 58.200 0.038 0.000 1.107 89 S CB 0.000 63.219 63.200 0.032 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517