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 1eis_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcGSQGGGGT cPGLRccSIW GWcGDSEPYc GRTcENKcWS GERSDHRcGA DATA SEQUENCE AVGNPPcGQD RccSVHGWcG GGNDYcSGGN cQYRc 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 0.000 176.156 176.300 -0.241 0.000 0.893 2 R CA 0.000 55.809 56.100 -0.484 0.000 0.921 2 R CB 0.000 29.995 30.300 -0.509 0.000 0.687 3 c N -2.096 116.375 118.600 -0.215 0.000 3.306 3 c HA 0.901 5.463 4.570 -0.013 0.000 0.335 3 c C 0.751 174.779 174.090 -0.103 0.000 1.382 3 c CA 0.157 56.414 56.329 -0.119 0.000 1.254 3 c CB 1.190 43.662 42.510 -0.064 0.000 1.555 3 c HN 1.460 nan 8.230 nan 0.000 0.463 4 G N 1.567 110.320 108.800 -0.078 0.000 2.645 4 G HA2 0.006 3.958 3.960 -0.013 0.000 0.239 4 G HA3 0.006 3.958 3.960 -0.013 0.000 0.239 4 G C 0.892 175.749 174.900 -0.071 0.000 1.331 4 G CA 0.870 45.929 45.100 -0.068 0.000 0.890 4 G HN 2.566 nan 8.290 nan 0.000 0.572 5 S N -1.230 114.430 115.700 -0.067 0.000 2.399 5 S HA -0.103 4.359 4.470 -0.013 0.000 0.231 5 S C 1.856 176.421 174.600 -0.058 0.000 1.022 5 S CA 2.111 60.276 58.200 -0.060 0.000 0.983 5 S CB -0.095 63.069 63.200 -0.059 0.000 0.803 5 S HN 0.684 nan 8.310 nan 0.000 0.480 6 Q N 0.744 120.507 119.800 -0.062 0.000 2.398 6 Q HA 0.213 4.544 4.340 -0.013 0.000 0.204 6 Q C 1.600 177.546 176.000 -0.090 0.000 0.932 6 Q CA 0.988 56.762 55.803 -0.049 0.000 0.916 6 Q CB -0.079 28.655 28.738 -0.007 0.000 1.024 6 Q HN 0.723 nan 8.270 nan 0.000 0.504 7 G N -1.025 107.698 108.800 -0.127 0.000 3.774 7 G HA2 0.401 4.353 3.960 -0.013 0.000 0.287 7 G HA3 0.401 4.353 3.960 -0.013 0.000 0.287 7 G C 0.750 175.569 174.900 -0.135 0.000 1.030 7 G CA 0.232 45.222 45.100 -0.183 0.000 0.824 7 G HN 0.353 nan 8.290 nan 0.000 0.518 8 G N -1.072 107.672 108.800 -0.093 0.000 2.218 8 G HA2 0.228 4.180 3.960 -0.013 0.000 0.216 8 G HA3 0.228 4.180 3.960 -0.013 0.000 0.216 8 G C 1.148 176.010 174.900 -0.063 0.000 0.994 8 G CA 0.865 45.921 45.100 -0.074 0.000 0.637 8 G HN 1.877 nan 8.290 nan 0.000 0.505 9 G N -0.831 107.928 108.800 -0.067 0.000 2.179 9 G HA2 0.281 4.232 3.960 -0.013 0.000 0.220 9 G HA3 0.281 4.232 3.960 -0.013 0.000 0.220 9 G C 1.281 176.146 174.900 -0.057 0.000 0.990 9 G CA 0.933 45.998 45.100 -0.057 0.000 0.646 9 G HN 2.043 nan 8.290 nan 0.000 0.517 10 G N -0.313 108.448 108.800 -0.065 0.000 2.539 10 G HA2 0.544 4.496 3.960 -0.013 0.000 0.258 10 G HA3 0.544 4.496 3.960 -0.013 0.000 0.258 10 G C 0.159 175.023 174.900 -0.061 0.000 1.202 10 G CA 0.718 45.781 45.100 -0.061 0.000 0.851 10 G HN 0.460 nan 8.290 nan 0.000 0.556 11 T N 0.070 114.589 114.554 -0.058 0.000 2.922 11 T HA 0.269 4.611 4.350 -0.013 0.000 0.285 11 T C 0.339 175.002 174.700 -0.062 0.000 1.005 11 T CA -0.245 61.818 62.100 -0.061 0.000 1.061 11 T CB 0.948 69.775 68.868 -0.068 0.000 1.007 11 T HN 0.568 nan 8.240 nan 0.000 0.502 12 c N 4.399 122.963 118.600 -0.060 0.000 2.644 12 c HA 0.307 4.869 4.570 -0.013 0.000 0.417 12 c C -1.833 172.220 174.090 -0.061 0.000 1.304 12 c CA -1.186 55.112 56.329 -0.052 0.000 2.035 12 c CB -0.519 41.965 42.510 -0.043 0.000 2.673 12 c HN 0.641 nan 8.230 nan 0.000 0.602 13 P HA 0.271 nan 4.420 nan 0.000 0.268 13 P C 0.714 177.988 177.300 -0.043 0.000 1.204 13 P CA 1.343 64.417 63.100 -0.043 0.000 0.768 13 P CB 0.261 31.945 31.700 -0.026 0.000 0.842 14 G N 2.504 111.275 108.800 -0.049 0.000 2.179 14 G HA2 -0.259 3.693 3.960 -0.013 0.000 0.260 14 G HA3 -0.259 3.693 3.960 -0.013 0.000 0.260 14 G C 0.349 175.199 174.900 -0.084 0.000 0.977 14 G CA -0.167 44.916 45.100 -0.029 0.000 0.641 14 G HN 0.553 nan 8.290 nan 0.000 0.533 15 L N -1.331 119.794 121.223 -0.163 0.000 3.843 15 L HA -0.160 4.172 4.340 -0.013 0.000 0.411 15 L C 1.388 178.191 176.870 -0.111 0.000 1.205 15 L CA 1.783 56.471 54.840 -0.253 0.000 0.945 15 L CB -2.250 39.398 42.059 -0.686 0.000 1.929 15 L HN 0.767 nan 8.230 nan 0.000 0.934 16 R N -1.257 119.209 120.500 -0.057 0.000 2.649 16 R HA 0.392 4.724 4.340 -0.013 0.000 0.270 16 R C 0.567 176.848 176.300 -0.032 0.000 1.105 16 R CA -0.345 55.741 56.100 -0.024 0.000 1.193 16 R CB 0.514 30.791 30.300 -0.039 0.000 1.120 16 R HN 0.242 nan 8.270 nan 0.000 0.561 17 c N 0.479 119.059 118.600 -0.033 0.000 2.601 17 c HA 0.150 4.712 4.570 -0.013 0.000 0.409 17 c C 0.893 175.006 174.090 0.039 0.000 1.293 17 c CA -0.868 55.443 56.329 -0.029 0.000 2.101 17 c CB -0.053 42.404 42.510 -0.087 0.000 2.639 17 c HN 0.659 nan 8.230 nan 0.000 0.592 18 c N 4.642 123.261 118.600 0.032 0.000 2.281 18 c HA 0.618 5.180 4.570 -0.013 0.000 0.325 18 c C 0.866 175.007 174.090 0.084 0.000 1.282 18 c CA -0.284 56.093 56.329 0.080 0.000 1.640 18 c CB -0.716 41.800 42.510 0.011 0.000 2.288 18 c HN 1.091 nan 8.230 nan 0.000 0.507 19 S N 5.155 120.975 115.700 0.199 0.000 2.624 19 S HA 0.248 4.710 4.470 -0.013 0.000 0.263 19 S C 1.235 175.788 174.600 -0.078 0.000 1.287 19 S CA -0.131 58.109 58.200 0.067 0.000 0.990 19 S CB 0.407 63.713 63.200 0.177 0.000 0.950 19 S HN 0.966 nan 8.310 nan 0.000 0.561 20 I N -2.622 117.722 120.570 -0.377 0.000 2.916 20 I HA 0.066 4.228 4.170 -0.013 0.000 0.267 20 I C 0.887 176.696 176.117 -0.513 0.000 1.263 20 I CA 0.538 61.522 61.300 -0.527 0.000 1.471 20 I CB -0.406 37.132 38.000 -0.771 0.000 1.089 20 I HN 0.543 nan 8.210 nan 0.000 0.468 21 W N 2.394 123.725 121.300 0.052 0.000 3.290 21 W HA 0.398 5.052 4.660 -0.009 0.000 0.287 21 W C 1.401 178.011 176.519 0.152 0.000 1.288 21 W CA 0.377 57.795 57.345 0.122 0.000 1.725 21 W CB -0.224 29.340 29.460 0.173 0.000 1.103 21 W HN 0.465 nan 8.180 nan 0.000 0.670 22 G N 0.540 109.454 108.800 0.191 0.000 2.212 22 G HA2 -0.276 3.676 3.960 -0.013 0.000 0.255 22 G HA3 -0.276 3.676 3.960 -0.013 0.000 0.255 22 G C -0.780 174.019 174.900 -0.169 0.000 1.062 22 G CA -0.416 44.674 45.100 -0.016 0.000 0.815 22 G HN 0.196 nan 8.290 nan 0.000 0.497 23 W N -1.337 120.086 121.300 0.206 0.000 2.864 23 W HA 0.675 5.330 4.660 -0.009 0.000 0.343 23 W C 0.398 177.087 176.519 0.283 0.000 1.109 23 W CA -1.122 56.368 57.345 0.242 0.000 1.192 23 W CB 1.271 30.933 29.460 0.336 0.000 1.426 23 W HN 0.273 nan 8.180 nan 0.000 0.529 24 c N 2.039 120.842 118.600 0.339 0.000 2.365 24 c HA 0.988 5.549 4.570 -0.013 0.000 0.351 24 c C 0.769 174.664 174.090 -0.326 0.000 1.240 24 c CA 0.019 56.395 56.329 0.078 0.000 2.062 24 c CB 0.162 42.681 42.510 0.016 0.000 2.387 24 c HN 0.813 nan 8.230 nan 0.000 0.537 25 G N 1.530 110.028 108.800 -0.503 0.000 2.488 25 G HA2 0.527 4.479 3.960 -0.013 0.000 0.301 25 G HA3 0.527 4.479 3.960 -0.013 0.000 0.301 25 G C -1.131 173.551 174.900 -0.363 0.000 1.339 25 G CA -0.199 44.341 45.100 -0.934 0.000 0.803 25 G HN 0.576 nan 8.290 nan 0.000 0.482 26 D N -1.595 118.673 120.400 -0.220 0.000 2.527 26 D HA 0.266 4.898 4.640 -0.013 0.000 0.224 26 D C 1.022 177.396 176.300 0.125 0.000 1.217 26 D CA 0.581 54.581 54.000 0.000 0.000 0.819 26 D CB 0.582 41.416 40.800 0.058 0.000 1.061 26 D HN 0.559 nan 8.370 nan 0.000 0.515 27 S N -0.982 114.804 115.700 0.143 0.000 2.767 27 S HA 0.307 4.769 4.470 -0.013 0.000 0.300 27 S C 1.134 175.772 174.600 0.063 0.000 1.123 27 S CA -0.732 57.601 58.200 0.222 0.000 0.992 27 S CB 2.198 65.540 63.200 0.236 0.000 1.138 27 S HN -0.102 nan 8.310 nan 0.000 0.550 28 E N 1.148 121.433 120.200 0.142 0.000 2.086 28 E HA -0.129 4.213 4.350 -0.013 0.000 0.200 28 E C -0.863 175.701 176.600 -0.059 0.000 1.012 28 E CA 1.978 58.393 56.400 0.026 0.000 0.812 28 E CB -1.764 28.078 29.700 0.236 0.000 0.743 28 E HN 0.503 nan 8.360 nan 0.000 0.453 29 P HA -0.126 nan 4.420 nan 0.000 0.219 29 P C 0.711 177.912 177.300 -0.165 0.000 1.146 29 P CA 1.286 64.345 63.100 -0.069 0.000 0.808 29 P CB -0.235 31.378 31.700 -0.144 0.000 0.779 30 Y N -2.528 117.737 120.300 -0.058 0.000 2.479 30 Y HA 0.045 4.586 4.550 -0.015 0.000 0.283 30 Y C 2.230 177.982 175.900 -0.246 0.000 1.109 30 Y CA 0.679 58.732 58.100 -0.077 0.000 1.239 30 Y CB -0.534 37.888 38.460 -0.063 0.000 1.108 30 Y HN -0.055 nan 8.280 nan 0.000 0.548 31 c N -1.017 117.354 118.600 -0.381 0.000 3.230 31 c HA 0.471 5.033 4.570 -0.013 0.000 0.300 31 c C 1.956 175.616 174.090 -0.715 0.000 1.292 31 c CA 0.201 56.052 56.329 -0.796 0.000 1.707 31 c CB -0.775 40.592 42.510 -1.905 0.000 2.181 31 c HN 0.581 nan 8.230 nan 0.000 0.655 32 G N 1.356 109.885 108.800 -0.451 0.000 3.329 32 G HA2 0.179 4.131 3.960 -0.013 0.000 0.180 32 G HA3 0.179 4.131 3.960 -0.013 0.000 0.180 32 G C 1.241 176.125 174.900 -0.027 0.000 1.640 32 G CA 0.003 45.051 45.100 -0.086 0.000 1.018 32 G HN 0.449 nan 8.290 nan 0.000 0.581 33 R N -0.517 119.994 120.500 0.019 0.000 2.152 33 R HA -0.033 4.299 4.340 -0.013 0.000 0.232 33 R C 1.389 177.659 176.300 -0.049 0.000 1.117 33 R CA 1.895 57.998 56.100 0.005 0.000 0.981 33 R CB -0.894 29.423 30.300 0.029 0.000 0.870 33 R HN 0.370 nan 8.270 nan 0.000 0.451 34 T N -1.861 112.652 114.554 -0.068 0.000 3.264 34 T HA 0.254 4.596 4.350 -0.013 0.000 0.257 34 T C 0.212 174.786 174.700 -0.210 0.000 0.976 34 T CA -0.747 61.253 62.100 -0.166 0.000 0.908 34 T CB -0.396 68.421 68.868 -0.084 0.000 1.082 34 T HN 0.292 nan 8.240 nan 0.000 0.567 35 c N 1.088 119.597 118.600 -0.152 0.000 2.365 35 c HA 0.521 5.083 4.570 -0.013 0.000 0.351 35 c C 1.613 175.626 174.090 -0.128 0.000 1.240 35 c CA -0.398 55.851 56.329 -0.133 0.000 2.062 35 c CB 1.140 43.569 42.510 -0.134 0.000 2.387 35 c HN 0.836 nan 8.230 nan 0.000 0.537 36 E N 2.231 122.364 120.200 -0.111 0.000 2.206 36 E HA 0.109 4.451 4.350 -0.013 0.000 0.195 36 E C 0.031 176.592 176.600 -0.066 0.000 0.935 36 E CA 0.439 56.778 56.400 -0.101 0.000 0.875 36 E CB 0.250 29.885 29.700 -0.109 0.000 0.841 36 E HN 0.903 nan 8.360 nan 0.000 0.477 37 N N -0.944 117.725 118.700 -0.052 0.000 2.610 37 N HA 0.153 4.885 4.740 -0.013 0.000 0.264 37 N C -1.359 174.132 175.510 -0.032 0.000 1.348 37 N CA -0.697 52.330 53.050 -0.038 0.000 0.819 37 N CB 1.154 39.617 38.487 -0.039 0.000 1.521 37 N HN -0.201 nan 8.380 nan 0.000 0.497 38 K N -0.895 119.493 120.400 -0.020 0.000 3.148 38 K HA -0.137 4.175 4.320 -0.013 0.000 0.267 38 K C -0.772 175.829 176.600 0.002 0.000 0.996 38 K CA 0.424 56.707 56.287 -0.006 0.000 0.737 38 K CB -2.679 29.804 32.500 -0.028 0.000 1.308 38 K HN 0.713 nan 8.250 nan 0.000 0.470 39 c N -0.562 118.044 118.600 0.010 0.000 2.362 39 c HA 0.371 4.933 4.570 -0.013 0.000 0.363 39 c C 2.182 176.353 174.090 0.136 0.000 1.220 39 c CA -0.927 55.397 56.329 -0.009 0.000 2.379 39 c CB 0.262 42.767 42.510 -0.008 0.000 2.351 39 c HN 0.625 nan 8.230 nan 0.000 0.582 40 W N 1.410 122.745 121.300 0.058 0.000 2.342 40 W HA -0.110 4.543 4.660 -0.013 0.000 0.297 40 W C 2.494 179.043 176.519 0.050 0.000 1.213 40 W CA 1.888 59.268 57.345 0.058 0.000 1.251 40 W CB -1.463 28.031 29.460 0.057 0.000 1.136 40 W HN 0.835 nan 8.180 nan 0.000 0.526 41 S N -0.768 115.089 115.700 0.262 0.000 2.603 41 S HA 0.068 4.530 4.470 -0.013 0.000 0.229 41 S C 1.803 176.473 174.600 0.116 0.000 0.972 41 S CA 0.963 59.259 58.200 0.160 0.000 0.935 41 S CB -0.549 62.720 63.200 0.115 0.000 0.769 41 S HN 0.139 nan 8.310 nan 0.000 0.536 42 G N 0.627 109.499 108.800 0.120 0.000 3.042 42 G HA2 0.130 4.082 3.960 -0.013 0.000 0.212 42 G HA3 0.130 4.082 3.960 -0.013 0.000 0.212 42 G C 0.156 175.111 174.900 0.092 0.000 1.166 42 G CA -0.493 44.658 45.100 0.086 0.000 0.767 42 G HN 0.627 nan 8.290 nan 0.000 0.546 43 E N 1.088 121.359 120.200 0.119 0.000 2.452 43 E HA 0.109 4.451 4.350 -0.013 0.000 0.261 43 E C 0.283 176.923 176.600 0.066 0.000 0.987 43 E CA -0.424 56.047 56.400 0.117 0.000 0.926 43 E CB 0.500 30.291 29.700 0.153 0.000 0.934 43 E HN 0.174 nan 8.360 nan 0.000 0.452 44 R N 1.637 122.162 120.500 0.042 0.000 2.679 44 R HA -0.030 4.302 4.340 -0.013 0.000 0.268 44 R C 1.565 177.795 176.300 -0.116 0.000 1.044 44 R CA 0.566 56.654 56.100 -0.018 0.000 1.105 44 R CB 0.458 30.749 30.300 -0.016 0.000 0.989 44 R HN 0.720 nan 8.270 nan 0.000 0.447 45 S N 0.418 116.038 115.700 -0.134 0.000 2.447 45 S HA -0.146 4.316 4.470 -0.013 0.000 0.233 45 S C 1.008 175.335 174.600 -0.455 0.000 1.006 45 S CA 1.348 59.408 58.200 -0.234 0.000 0.957 45 S CB -0.117 63.018 63.200 -0.107 0.000 0.773 45 S HN 0.786 nan 8.310 nan 0.000 0.507 46 D N -0.059 120.173 120.400 -0.280 0.000 2.339 46 D HA -0.013 4.619 4.640 -0.013 0.000 0.217 46 D C 0.365 176.649 176.300 -0.026 0.000 1.050 46 D CA 0.077 53.985 54.000 -0.155 0.000 0.856 46 D CB -0.922 39.906 40.800 0.047 0.000 0.922 46 D HN 0.527 nan 8.370 nan 0.000 0.518 47 H N -1.152 118.012 119.070 0.158 0.000 3.211 47 H HA -0.169 4.379 4.556 -0.013 0.000 0.240 47 H C -0.092 175.349 175.328 0.188 0.000 1.148 47 H CA 0.930 57.087 56.048 0.182 0.000 1.160 47 H CB -1.942 27.951 29.762 0.219 0.000 1.232 47 H HN 0.379 nan 8.280 nan 0.000 0.321 48 R N 0.440 120.995 120.500 0.091 0.000 2.679 48 R HA 0.439 4.771 4.340 -0.013 0.000 0.269 48 R C 0.833 177.070 176.300 -0.105 0.000 1.076 48 R CA 0.784 56.754 56.100 -0.216 0.000 1.160 48 R CB 1.044 31.131 30.300 -0.354 0.000 1.054 48 R HN 0.467 nan 8.270 nan 0.000 0.507 49 c N -1.729 116.759 118.600 -0.187 0.000 3.316 49 c HA 0.940 5.502 4.570 -0.013 0.000 0.360 49 c C 0.234 174.281 174.090 -0.071 0.000 1.560 49 c CA -0.061 56.239 56.329 -0.049 0.000 1.229 49 c CB 0.765 43.249 42.510 -0.043 0.000 1.823 49 c HN 1.078 nan 8.230 nan 0.000 0.440 50 G N -0.522 108.339 108.800 0.101 0.000 2.655 50 G HA2 0.425 4.377 3.960 -0.013 0.000 0.680 50 G HA3 0.425 4.377 3.960 -0.013 0.000 0.680 50 G C 0.587 175.548 174.900 0.102 0.000 1.302 50 G CA 0.340 45.513 45.100 0.121 0.000 0.872 50 G HN 2.439 nan 8.290 nan 0.000 0.540 51 A N -0.357 122.508 122.820 0.076 0.000 1.940 51 A HA 0.281 4.593 4.320 -0.013 0.000 0.219 51 A C 2.968 180.556 177.584 0.007 0.000 1.176 51 A CA 3.400 55.459 52.037 0.038 0.000 0.631 51 A CB -0.915 18.102 19.000 0.028 0.000 0.814 51 A HN 2.520 nan 8.150 nan 0.000 0.446 52 A N -0.322 122.490 122.820 -0.014 0.000 2.024 52 A HA 0.037 4.349 4.320 -0.013 0.000 0.220 52 A C 1.678 179.243 177.584 -0.032 0.000 1.164 52 A CA 1.862 53.881 52.037 -0.029 0.000 0.643 52 A CB -0.760 18.209 19.000 -0.052 0.000 0.806 52 A HN 1.217 nan 8.150 nan 0.000 0.451 53 V N -4.970 114.926 119.914 -0.031 0.000 3.006 53 V HA 0.626 4.738 4.120 -0.013 0.000 0.357 53 V C 0.910 177.002 176.094 -0.004 0.000 1.377 53 V CA 0.184 62.468 62.300 -0.026 0.000 1.198 53 V CB -0.778 31.016 31.823 -0.048 0.000 1.216 53 V HN 1.420 nan 8.190 nan 0.000 0.520 54 G N 1.258 110.059 108.800 0.002 0.000 2.160 54 G HA2 -0.287 3.665 3.960 -0.013 0.000 0.244 54 G HA3 -0.287 3.665 3.960 -0.013 0.000 0.244 54 G C 0.128 175.031 174.900 0.006 0.000 1.022 54 G CA 0.050 45.150 45.100 -0.000 0.000 0.741 54 G HN 0.777 nan 8.290 nan 0.000 0.508 55 N N -1.040 117.685 118.700 0.041 0.000 2.667 55 N HA -0.127 4.605 4.740 -0.013 0.000 0.263 55 N C -1.806 173.727 175.510 0.038 0.000 1.038 55 N CA 1.539 54.622 53.050 0.056 0.000 0.749 55 N CB -0.596 37.828 38.487 -0.105 0.000 0.892 55 N HN 0.624 nan 8.380 nan 0.000 0.546 56 P HA 0.259 nan 4.420 nan 0.000 0.274 56 P C -2.396 175.017 177.300 0.188 0.000 1.246 56 P CA -0.914 62.247 63.100 0.101 0.000 0.795 56 P CB 0.580 32.331 31.700 0.085 0.000 1.006 57 P HA 0.175 nan 4.420 nan 0.000 0.276 57 P C -0.547 176.899 177.300 0.243 0.000 1.261 57 P CA -0.154 63.077 63.100 0.219 0.000 0.800 57 P CB 0.676 32.471 31.700 0.159 0.000 1.066 58 c N -0.407 118.353 118.600 0.268 0.000 2.486 58 c HA 0.714 5.276 4.570 -0.013 0.000 0.348 58 c C 1.410 175.641 174.090 0.236 0.000 1.203 58 c CA -0.177 56.276 56.329 0.206 0.000 1.911 58 c CB 1.240 43.840 42.510 0.151 0.000 2.340 58 c HN 0.738 nan 8.230 nan 0.000 0.511 59 G N -0.007 108.872 108.800 0.132 0.000 2.570 59 G HA2 0.314 4.266 3.960 -0.013 0.000 0.276 59 G HA3 0.314 4.266 3.960 -0.013 0.000 0.276 59 G C -0.399 174.340 174.900 -0.268 0.000 1.346 59 G CA -0.178 44.946 45.100 0.040 0.000 1.034 59 G HN 0.869 nan 8.290 nan 0.000 0.512 60 Q N -0.366 118.975 119.800 -0.764 0.000 2.300 60 Q HA 0.073 4.405 4.340 -0.013 0.000 0.280 60 Q C -0.162 175.491 176.000 -0.577 0.000 1.033 60 Q CA 0.373 55.379 55.803 -1.330 0.000 0.903 60 Q CB 0.189 28.046 28.738 -1.468 0.000 1.195 60 Q HN 0.575 nan 8.270 nan 0.000 0.386 61 D N 1.842 122.010 120.400 -0.386 0.000 2.983 61 D HA -0.208 4.424 4.640 -0.013 0.000 0.225 61 D C -0.826 175.405 176.300 -0.115 0.000 1.174 61 D CA 1.173 55.071 54.000 -0.170 0.000 0.831 61 D CB -0.502 40.198 40.800 -0.167 0.000 1.104 61 D HN 0.587 nan 8.370 nan 0.000 0.421 62 R N -0.751 119.689 120.500 -0.100 0.000 2.732 62 R HA 0.747 5.079 4.340 -0.013 0.000 0.278 62 R C -0.383 175.928 176.300 0.020 0.000 0.976 62 R CA -0.526 55.533 56.100 -0.067 0.000 0.963 62 R CB 1.984 32.225 30.300 -0.099 0.000 1.150 62 R HN 0.044 nan 8.270 nan 0.000 0.478 63 c N 0.158 118.775 118.600 0.028 0.000 2.889 63 c HA 0.461 5.023 4.570 -0.013 0.000 0.307 63 c C -0.126 173.994 174.090 0.049 0.000 1.251 63 c CA -0.981 55.389 56.329 0.069 0.000 1.593 63 c CB 1.747 44.313 42.510 0.093 0.000 2.104 63 c HN 0.885 nan 8.230 nan 0.000 0.476 64 c N 3.357 121.904 118.600 -0.088 0.000 2.281 64 c HA 0.623 5.185 4.570 -0.013 0.000 0.336 64 c C 0.955 174.957 174.090 -0.147 0.000 1.217 64 c CA 0.025 56.202 56.329 -0.253 0.000 1.730 64 c CB -1.374 40.544 42.510 -0.987 0.000 2.338 64 c HN 1.043 nan 8.230 nan 0.000 0.521 65 S N 4.155 119.887 115.700 0.053 0.000 2.624 65 S HA 0.245 4.707 4.470 -0.013 0.000 0.263 65 S C 1.227 175.751 174.600 -0.125 0.000 1.287 65 S CA -0.027 58.157 58.200 -0.025 0.000 0.990 65 S CB 1.107 64.286 63.200 -0.035 0.000 0.950 65 S HN 1.569 nan 8.310 nan 0.000 0.561 66 V N -1.185 118.590 119.914 -0.231 0.000 3.078 66 V HA -0.069 4.043 4.120 -0.013 0.000 0.265 66 V C 1.693 177.636 176.094 -0.252 0.000 1.122 66 V CA 1.354 63.500 62.300 -0.258 0.000 1.141 66 V CB -1.563 30.079 31.823 -0.301 0.000 0.735 66 V HN 0.912 nan 8.190 nan 0.000 0.498 67 H N 1.403 120.489 119.070 0.027 0.000 2.551 67 H HA 0.352 4.900 4.556 -0.014 0.000 0.266 67 H C 1.989 177.346 175.328 0.049 0.000 0.964 67 H CA 0.591 56.701 56.048 0.104 0.000 1.180 67 H CB 0.476 30.364 29.762 0.209 0.000 1.408 67 H HN 0.684 nan 8.280 nan 0.000 0.563 68 G N -0.028 108.776 108.800 0.005 0.000 2.167 68 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.194 68 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.194 68 G C -0.861 173.694 174.900 -0.575 0.000 1.027 68 G CA -0.252 44.680 45.100 -0.280 0.000 0.717 68 G HN 0.240 nan 8.290 nan 0.000 0.501 69 W N -0.851 120.526 121.300 0.129 0.000 2.936 69 W HA 0.654 5.308 4.660 -0.009 0.000 0.338 69 W C 0.499 177.147 176.519 0.215 0.000 1.121 69 W CA -1.250 56.213 57.345 0.198 0.000 1.209 69 W CB 1.072 30.716 29.460 0.307 0.000 1.420 69 W HN 0.260 nan 8.180 nan 0.000 0.516 70 c N 2.398 121.191 118.600 0.321 0.000 2.536 70 c HA 0.917 5.479 4.570 -0.013 0.000 0.396 70 c C 0.903 174.856 174.090 -0.228 0.000 1.279 70 c CA 0.238 56.632 56.329 0.108 0.000 2.148 70 c CB -0.283 42.290 42.510 0.105 0.000 2.584 70 c HN 0.830 nan 8.230 nan 0.000 0.579 71 G N 1.049 109.521 108.800 -0.546 0.000 2.506 71 G HA2 0.626 4.578 3.960 -0.013 0.000 0.292 71 G HA3 0.626 4.578 3.960 -0.013 0.000 0.292 71 G C -0.945 173.579 174.900 -0.627 0.000 1.425 71 G CA 0.007 44.386 45.100 -1.202 0.000 0.788 71 G HN 1.036 nan 8.290 nan 0.000 0.490 72 G N -1.756 106.774 108.800 -0.450 0.000 2.509 72 G HA2 0.913 4.865 3.960 -0.013 0.000 0.328 72 G HA3 0.913 4.865 3.960 -0.013 0.000 0.328 72 G C 0.585 175.494 174.900 0.016 0.000 1.194 72 G CA 0.435 45.446 45.100 -0.149 0.000 0.967 72 G HN 2.246 nan 8.290 nan 0.000 0.488 73 G N -0.345 108.481 108.800 0.045 0.000 2.725 73 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.220 73 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.220 73 G C 0.866 175.837 174.900 0.119 0.000 1.357 73 G CA 0.266 45.413 45.100 0.077 0.000 0.866 73 G HN 0.726 nan 8.290 nan 0.000 0.548 74 N N -0.220 118.531 118.700 0.086 0.000 2.188 74 N HA -0.106 4.626 4.740 -0.013 0.000 0.184 74 N C 1.348 176.887 175.510 0.048 0.000 1.018 74 N CA 1.274 54.360 53.050 0.060 0.000 0.858 74 N CB -0.098 38.408 38.487 0.033 0.000 0.989 74 N HN 0.525 nan 8.380 nan 0.000 0.426 75 D N -0.437 119.992 120.400 0.047 0.000 2.309 75 D HA -0.111 4.521 4.640 -0.013 0.000 0.212 75 D C 0.846 177.000 176.300 -0.243 0.000 0.968 75 D CA 1.121 55.063 54.000 -0.098 0.000 0.882 75 D CB 0.056 40.761 40.800 -0.157 0.000 0.918 75 D HN 0.435 nan 8.370 nan 0.000 0.503 76 Y N -1.894 118.416 120.300 0.017 0.000 2.638 76 Y HA 0.154 4.696 4.550 -0.014 0.000 0.275 76 Y C 2.138 178.035 175.900 -0.005 0.000 1.122 76 Y CA 0.052 58.160 58.100 0.013 0.000 1.266 76 Y CB 0.357 38.827 38.460 0.016 0.000 1.317 76 Y HN -0.014 nan 8.280 nan 0.000 0.501 77 c N -1.468 117.219 118.600 0.144 0.000 2.935 77 c HA 0.305 4.867 4.570 -0.013 0.000 0.308 77 c C 1.066 175.187 174.090 0.052 0.000 1.263 77 c CA -0.116 56.267 56.329 0.090 0.000 1.738 77 c CB -0.162 42.397 42.510 0.082 0.000 2.237 77 c HN 0.132 nan 8.230 nan 0.000 0.600 78 S N 0.545 116.268 115.700 0.039 0.000 2.585 78 S HA 0.526 4.988 4.470 -0.013 0.000 0.277 78 S C 0.525 175.131 174.600 0.009 0.000 1.241 78 S CA -0.148 58.066 58.200 0.024 0.000 1.041 78 S CB 0.815 64.028 63.200 0.021 0.000 0.987 78 S HN 0.613 nan 8.310 nan 0.000 0.512 79 G N 1.158 109.964 108.800 0.010 0.000 2.228 79 G HA2 0.272 4.224 3.960 -0.013 0.000 0.242 79 G HA3 0.272 4.224 3.960 -0.013 0.000 0.242 79 G C 1.250 176.145 174.900 -0.008 0.000 0.987 79 G CA 0.336 45.438 45.100 0.003 0.000 0.893 79 G HN 1.527 nan 8.290 nan 0.000 0.418 80 G N 2.267 111.058 108.800 -0.016 0.000 2.336 80 G HA2 -0.332 3.620 3.960 -0.013 0.000 0.233 80 G HA3 -0.332 3.620 3.960 -0.013 0.000 0.233 80 G C 1.199 176.063 174.900 -0.060 0.000 1.053 80 G CA 0.708 45.789 45.100 -0.030 0.000 0.625 80 G HN 0.743 nan 8.290 nan 0.000 0.511 81 N N -0.161 118.501 118.700 -0.064 0.000 2.325 81 N HA 0.165 4.897 4.740 -0.013 0.000 0.182 81 N C 0.412 175.853 175.510 -0.115 0.000 1.088 81 N CA 0.818 53.799 53.050 -0.116 0.000 0.879 81 N CB 0.643 39.071 38.487 -0.098 0.000 0.983 81 N HN 0.562 nan 8.380 nan 0.000 0.471 82 c N 1.770 120.335 118.600 -0.059 0.000 2.355 82 c HA 0.289 4.851 4.570 -0.013 0.000 0.332 82 c C 1.555 175.621 174.090 -0.040 0.000 1.255 82 c CA -0.451 55.855 56.329 -0.038 0.000 1.792 82 c CB 0.719 43.235 42.510 0.010 0.000 2.300 82 c HN 0.474 nan 8.230 nan 0.000 0.515 83 Q N 3.540 123.297 119.800 -0.072 0.000 2.394 83 Q HA 0.255 4.587 4.340 -0.013 0.000 0.218 83 Q C -0.427 175.637 176.000 0.108 0.000 0.907 83 Q CA 0.425 56.219 55.803 -0.015 0.000 0.919 83 Q CB 0.371 29.086 28.738 -0.038 0.000 1.051 83 Q HN 0.852 nan 8.270 nan 0.000 0.538 84 Y N -2.472 117.848 120.300 0.034 0.000 2.624 84 Y HA 0.558 5.101 4.550 -0.011 0.000 0.334 84 Y C -1.011 174.925 175.900 0.059 0.000 1.155 84 Y CA -1.855 56.268 58.100 0.039 0.000 1.046 84 Y CB 0.866 39.345 38.460 0.031 0.000 1.316 84 Y HN 0.055 nan 8.280 nan 0.000 0.457 85 R N -0.155 120.549 120.500 0.340 0.000 3.267 85 R HA -0.142 4.190 4.340 -0.013 0.000 0.254 85 R C -0.923 175.475 176.300 0.162 0.000 0.993 85 R CA 0.847 57.096 56.100 0.249 0.000 0.670 85 R CB -2.304 28.190 30.300 0.323 0.000 1.125 85 R HN 0.762 nan 8.270 nan 0.000 0.434 86 c N 0.000 118.675 118.600 0.126 0.000 2.653 86 c HA 0.000 4.562 4.570 -0.013 0.000 0.325 86 c CA 0.000 56.383 56.329 0.089 0.000 1.963 86 c CB 0.000 42.552 42.510 0.070 0.000 2.134 86 c HN 0.000 nan 8.230 nan 0.000 0.568