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 1ehh_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 0.000 176.161 176.300 -0.232 0.000 0.893 2 R CA 0.000 55.810 56.100 -0.484 0.000 0.921 2 R CB 0.000 29.988 30.300 -0.519 0.000 0.687 3 c N -1.259 117.195 118.600 -0.242 0.000 3.306 3 c HA 0.907 5.499 4.570 0.037 0.000 0.335 3 c C 0.731 174.746 174.090 -0.125 0.000 1.382 3 c CA 0.235 56.487 56.329 -0.128 0.000 1.254 3 c CB 1.090 43.568 42.510 -0.054 0.000 1.555 3 c HN 1.320 nan 8.230 nan 0.000 0.463 4 G N 1.498 110.245 108.800 -0.088 0.000 2.645 4 G HA2 0.004 3.986 3.960 0.037 0.000 0.239 4 G HA3 0.004 3.986 3.960 0.037 0.000 0.239 4 G C 0.880 175.729 174.900 -0.086 0.000 1.331 4 G CA 0.812 45.864 45.100 -0.080 0.000 0.890 4 G HN 2.602 nan 8.290 nan 0.000 0.572 5 S N -1.209 114.444 115.700 -0.079 0.000 2.419 5 S HA -0.081 4.411 4.470 0.037 0.000 0.233 5 S C 1.674 176.229 174.600 -0.075 0.000 1.016 5 S CA 2.141 60.298 58.200 -0.071 0.000 0.974 5 S CB 0.000 63.160 63.200 -0.067 0.000 0.786 5 S HN 0.701 nan 8.310 nan 0.000 0.492 6 Q N 0.690 120.436 119.800 -0.091 0.000 2.319 6 Q HA 0.331 4.693 4.340 0.037 0.000 0.202 6 Q C 0.853 176.764 176.000 -0.149 0.000 0.896 6 Q CA 0.572 56.321 55.803 -0.091 0.000 0.942 6 Q CB 0.621 29.323 28.738 -0.060 0.000 1.083 6 Q HN 0.659 nan 8.270 nan 0.000 0.510 7 G N -0.497 108.199 108.800 -0.174 0.000 4.904 7 G HA2 0.421 4.402 3.960 0.037 0.000 0.265 7 G HA3 0.421 4.402 3.960 0.037 0.000 0.265 7 G C 0.503 175.309 174.900 -0.156 0.000 1.227 7 G CA -0.122 44.841 45.100 -0.228 0.000 0.926 7 G HN 0.168 nan 8.290 nan 0.000 0.581 8 G N -0.187 108.547 108.800 -0.110 0.000 2.221 8 G HA2 0.168 4.150 3.960 0.037 0.000 0.265 8 G HA3 0.168 4.150 3.960 0.037 0.000 0.265 8 G C 1.417 176.274 174.900 -0.071 0.000 1.041 8 G CA 1.071 46.122 45.100 -0.081 0.000 0.807 8 G HN 2.093 nan 8.290 nan 0.000 0.502 9 G N -1.746 107.010 108.800 -0.073 0.000 2.189 9 G HA2 0.109 4.091 3.960 0.037 0.000 0.267 9 G HA3 0.109 4.091 3.960 0.037 0.000 0.267 9 G C 0.976 175.841 174.900 -0.057 0.000 0.975 9 G CA 1.334 46.398 45.100 -0.060 0.000 0.644 9 G HN 2.372 nan 8.290 nan 0.000 0.537 10 A N -0.195 122.587 122.820 -0.064 0.000 2.445 10 A HA 0.643 4.985 4.320 0.037 0.000 0.242 10 A C 0.710 178.262 177.584 -0.053 0.000 1.075 10 A CA 1.222 53.225 52.037 -0.056 0.000 0.777 10 A CB 0.432 19.397 19.000 -0.058 0.000 1.013 10 A HN 0.683 nan 8.150 nan 0.000 0.493 11 T N 1.550 116.075 114.554 -0.049 0.000 2.867 11 T HA 0.356 4.728 4.350 0.037 0.000 0.282 11 T C 0.061 174.735 174.700 -0.044 0.000 1.000 11 T CA -0.219 61.851 62.100 -0.050 0.000 1.042 11 T CB 0.467 69.300 68.868 -0.058 0.000 0.973 11 T HN 0.731 nan 8.240 nan 0.000 0.465 12 c N 5.829 124.407 118.600 -0.036 0.000 2.653 12 c HA 0.223 4.815 4.570 0.037 0.000 0.421 12 c C -1.576 172.495 174.090 -0.033 0.000 1.334 12 c CA -1.310 55.006 56.329 -0.022 0.000 1.885 12 c CB -0.618 41.887 42.510 -0.008 0.000 2.645 12 c HN 0.635 nan 8.230 nan 0.000 0.601 13 P HA 0.125 nan 4.420 nan 0.000 0.261 13 P C 0.633 177.924 177.300 -0.015 0.000 1.183 13 P CA 1.545 64.635 63.100 -0.017 0.000 0.761 13 P CB 0.123 31.821 31.700 -0.002 0.000 0.785 14 G N 3.530 112.317 108.800 -0.022 0.000 2.137 14 G HA2 -0.240 3.742 3.960 0.037 0.000 0.237 14 G HA3 -0.240 3.742 3.960 0.037 0.000 0.237 14 G C 0.440 175.326 174.900 -0.023 0.000 1.002 14 G CA -0.268 44.836 45.100 0.007 0.000 0.702 14 G HN 0.550 nan 8.290 nan 0.000 0.515 15 L N -1.653 119.495 121.223 -0.125 0.000 3.737 15 L HA -0.177 4.185 4.340 0.037 0.000 0.418 15 L C 1.389 178.223 176.870 -0.061 0.000 1.216 15 L CA 2.053 56.776 54.840 -0.196 0.000 0.915 15 L CB -1.982 39.731 42.059 -0.577 0.000 1.834 15 L HN 0.759 nan 8.230 nan 0.000 0.943 16 R N -1.111 119.377 120.500 -0.020 0.000 2.649 16 R HA 0.346 4.708 4.340 0.037 0.000 0.270 16 R C 0.694 176.989 176.300 -0.008 0.000 1.105 16 R CA -0.289 55.815 56.100 0.006 0.000 1.193 16 R CB 0.522 30.818 30.300 -0.006 0.000 1.120 16 R HN 0.309 nan 8.270 nan 0.000 0.561 17 c N 0.366 118.959 118.600 -0.012 0.000 2.644 17 c HA 0.173 4.765 4.570 0.037 0.000 0.417 17 c C 0.738 174.856 174.090 0.045 0.000 1.304 17 c CA -1.009 55.308 56.329 -0.021 0.000 2.035 17 c CB -0.276 42.178 42.510 -0.094 0.000 2.673 17 c HN 0.648 nan 8.230 nan 0.000 0.602 18 c N 4.667 123.288 118.600 0.036 0.000 2.322 18 c HA 0.650 5.242 4.570 0.037 0.000 0.324 18 c C 0.784 174.919 174.090 0.074 0.000 1.284 18 c CA -0.288 56.087 56.329 0.077 0.000 1.606 18 c CB -0.520 41.997 42.510 0.011 0.000 2.251 18 c HN 1.097 nan 8.230 nan 0.000 0.502 19 S N 4.853 120.654 115.700 0.168 0.000 2.624 19 S HA 0.274 4.766 4.470 0.037 0.000 0.263 19 S C 1.207 175.755 174.600 -0.086 0.000 1.287 19 S CA -0.175 58.062 58.200 0.061 0.000 0.990 19 S CB 0.445 63.778 63.200 0.222 0.000 0.950 19 S HN 0.989 nan 8.310 nan 0.000 0.561 20 I N -2.708 117.642 120.570 -0.367 0.000 2.850 20 I HA 0.005 4.197 4.170 0.037 0.000 0.266 20 I C 0.980 176.848 176.117 -0.415 0.000 1.257 20 I CA 0.701 61.719 61.300 -0.469 0.000 1.465 20 I CB -0.466 37.122 38.000 -0.687 0.000 1.091 20 I HN 0.550 nan 8.210 nan 0.000 0.467 21 W N 2.275 123.583 121.300 0.014 0.000 3.256 21 W HA 0.412 5.088 4.660 0.027 0.000 0.269 21 W C 1.522 178.030 176.519 -0.019 0.000 1.310 21 W CA 0.431 57.813 57.345 0.062 0.000 1.673 21 W CB -0.515 29.046 29.460 0.167 0.000 1.115 21 W HN 0.481 nan 8.180 nan 0.000 0.686 22 G N 0.063 108.890 108.800 0.045 0.000 2.149 22 G HA2 -0.277 3.705 3.960 0.037 0.000 0.235 22 G HA3 -0.277 3.705 3.960 0.037 0.000 0.235 22 G C -0.680 173.935 174.900 -0.475 0.000 1.018 22 G CA -0.439 44.528 45.100 -0.222 0.000 0.728 22 G HN 0.230 nan 8.290 nan 0.000 0.508 23 W N -1.133 120.273 121.300 0.177 0.000 2.936 23 W HA 0.644 5.321 4.660 0.029 0.000 0.338 23 W C 0.448 177.133 176.519 0.276 0.000 1.121 23 W CA -1.265 56.209 57.345 0.215 0.000 1.209 23 W CB 1.288 30.919 29.460 0.285 0.000 1.420 23 W HN 0.254 nan 8.180 nan 0.000 0.516 24 c N 2.202 121.065 118.600 0.437 0.000 2.401 24 c HA 0.984 5.576 4.570 0.037 0.000 0.365 24 c C 0.813 174.834 174.090 -0.115 0.000 1.250 24 c CA 0.009 56.446 56.329 0.180 0.000 2.131 24 c CB 0.121 42.679 42.510 0.080 0.000 2.445 24 c HN 0.844 nan 8.230 nan 0.000 0.550 25 G N 1.596 110.189 108.800 -0.344 0.000 2.430 25 G HA2 0.507 4.488 3.960 0.037 0.000 0.300 25 G HA3 0.507 4.488 3.960 0.037 0.000 0.300 25 G C -1.374 173.284 174.900 -0.405 0.000 1.330 25 G CA -0.441 44.103 45.100 -0.927 0.000 0.813 25 G HN 0.530 nan 8.290 nan 0.000 0.487 26 D N -0.587 119.618 120.400 -0.326 0.000 2.527 26 D HA 0.287 4.949 4.640 0.037 0.000 0.224 26 D C 1.022 177.401 176.300 0.131 0.000 1.217 26 D CA 0.394 54.381 54.000 -0.022 0.000 0.819 26 D CB 1.078 41.899 40.800 0.035 0.000 1.061 26 D HN 0.528 nan 8.370 nan 0.000 0.515 27 S N -0.606 115.183 115.700 0.148 0.000 2.759 27 S HA 0.301 4.793 4.470 0.037 0.000 0.310 27 S C 1.090 175.760 174.600 0.117 0.000 1.123 27 S CA -0.732 57.634 58.200 0.276 0.000 0.959 27 S CB 2.272 65.647 63.200 0.291 0.000 1.172 27 S HN -0.181 nan 8.310 nan 0.000 0.539 28 E N 1.501 121.826 120.200 0.208 0.000 2.130 28 E HA -0.099 4.273 4.350 0.037 0.000 0.196 28 E C -0.772 175.819 176.600 -0.016 0.000 0.998 28 E CA 1.710 58.151 56.400 0.068 0.000 0.806 28 E CB -1.583 28.276 29.700 0.264 0.000 0.738 28 E HN 0.531 nan 8.360 nan 0.000 0.459 29 P HA -0.131 nan 4.420 nan 0.000 0.220 29 P C 0.935 178.141 177.300 -0.157 0.000 1.148 29 P CA 1.243 64.311 63.100 -0.052 0.000 0.803 29 P CB -0.286 31.325 31.700 -0.149 0.000 0.782 30 Y N -1.051 119.230 120.300 -0.032 0.000 2.389 30 Y HA 0.031 4.607 4.550 0.043 0.000 0.292 30 Y C 2.590 178.345 175.900 -0.242 0.000 1.117 30 Y CA 0.834 58.897 58.100 -0.062 0.000 1.195 30 Y CB -0.857 37.574 38.460 -0.049 0.000 1.076 30 Y HN -0.022 nan 8.280 nan 0.000 0.548 31 c N -1.126 117.253 118.600 -0.369 0.000 3.019 31 c HA 0.467 5.059 4.570 0.037 0.000 0.295 31 c C 2.110 175.769 174.090 -0.718 0.000 1.256 31 c CA 0.157 55.999 56.329 -0.811 0.000 1.706 31 c CB -0.734 40.639 42.510 -1.895 0.000 2.153 31 c HN 0.590 nan 8.230 nan 0.000 0.618 32 G N 0.326 108.860 108.800 -0.444 0.000 3.372 32 G HA2 0.136 4.118 3.960 0.037 0.000 0.178 32 G HA3 0.136 4.118 3.960 0.037 0.000 0.178 32 G C 1.197 176.079 174.900 -0.030 0.000 1.817 32 G CA -0.190 44.869 45.100 -0.068 0.000 0.996 32 G HN 0.248 nan 8.290 nan 0.000 0.559 33 R N -0.247 120.258 120.500 0.008 0.000 2.120 33 R HA -0.047 4.315 4.340 0.037 0.000 0.234 33 R C 1.982 178.235 176.300 -0.078 0.000 1.123 33 R CA 1.665 57.758 56.100 -0.012 0.000 0.975 33 R CB -0.307 30.003 30.300 0.016 0.000 0.866 33 R HN 0.497 nan 8.270 nan 0.000 0.446 34 T N -2.688 111.799 114.554 -0.111 0.000 3.264 34 T HA 0.180 4.552 4.350 0.037 0.000 0.257 34 T C 0.195 174.736 174.700 -0.266 0.000 0.976 34 T CA -0.575 61.373 62.100 -0.252 0.000 0.908 34 T CB -0.413 68.299 68.868 -0.261 0.000 1.082 34 T HN 0.110 nan 8.240 nan 0.000 0.567 35 c N 1.046 119.536 118.600 -0.182 0.000 2.350 35 c HA 0.497 5.089 4.570 0.037 0.000 0.348 35 c C 1.560 175.565 174.090 -0.141 0.000 1.260 35 c CA -0.379 55.859 56.329 -0.153 0.000 1.966 35 c CB 0.995 43.411 42.510 -0.156 0.000 2.380 35 c HN 0.831 nan 8.230 nan 0.000 0.535 36 E N 2.617 122.745 120.200 -0.121 0.000 2.094 36 E HA 0.150 4.522 4.350 0.037 0.000 0.193 36 E C 0.000 176.557 176.600 -0.072 0.000 0.950 36 E CA 0.469 56.806 56.400 -0.106 0.000 0.842 36 E CB 0.273 29.907 29.700 -0.110 0.000 0.816 36 E HN 0.860 nan 8.360 nan 0.000 0.465 37 N N 0.104 118.769 118.700 -0.057 0.000 2.240 37 N HA 0.188 4.950 4.740 0.037 0.000 0.302 37 N C -1.387 174.100 175.510 -0.037 0.000 1.106 37 N CA -0.690 52.334 53.050 -0.043 0.000 0.778 37 N CB 1.559 40.021 38.487 -0.042 0.000 1.431 37 N HN -0.112 nan 8.380 nan 0.000 0.479 38 K N -0.186 120.199 120.400 -0.024 0.000 3.257 38 K HA -0.155 4.187 4.320 0.037 0.000 0.270 38 K C -0.961 175.638 176.600 -0.001 0.000 0.984 38 K CA 0.204 56.489 56.287 -0.004 0.000 0.739 38 K CB -2.454 30.036 32.500 -0.017 0.000 1.351 38 K HN 0.595 nan 8.250 nan 0.000 0.463 39 c N -0.208 118.391 118.600 -0.002 0.000 2.443 39 c HA 0.312 4.904 4.570 0.037 0.000 0.369 39 c C 2.201 176.366 174.090 0.125 0.000 1.241 39 c CA -0.941 55.370 56.329 -0.029 0.000 2.413 39 c CB 0.132 42.625 42.510 -0.029 0.000 2.451 39 c HN 0.615 nan 8.230 nan 0.000 0.595 40 W N 1.535 122.868 121.300 0.055 0.000 2.325 40 W HA -0.132 4.536 4.660 0.014 0.000 0.299 40 W C 2.426 178.973 176.519 0.046 0.000 1.215 40 W CA 1.963 59.340 57.345 0.053 0.000 1.244 40 W CB -1.554 27.936 29.460 0.051 0.000 1.140 40 W HN 0.835 nan 8.180 nan 0.000 0.523 41 S N -0.846 115.003 115.700 0.248 0.000 2.607 41 S HA 0.111 4.603 4.470 0.037 0.000 0.224 41 S C 1.797 176.466 174.600 0.114 0.000 0.969 41 S CA 0.813 59.106 58.200 0.155 0.000 0.927 41 S CB -0.553 62.715 63.200 0.113 0.000 0.772 41 S HN 0.160 nan 8.310 nan 0.000 0.533 42 G N 0.770 109.641 108.800 0.119 0.000 2.985 42 G HA2 0.104 4.086 3.960 0.037 0.000 0.209 42 G HA3 0.104 4.086 3.960 0.037 0.000 0.209 42 G C 0.190 175.148 174.900 0.098 0.000 1.165 42 G CA -0.468 44.684 45.100 0.087 0.000 0.776 42 G HN 0.613 nan 8.290 nan 0.000 0.541 43 E N 0.890 121.165 120.200 0.125 0.000 2.398 43 E HA 0.177 4.549 4.350 0.037 0.000 0.263 43 E C 0.177 176.833 176.600 0.093 0.000 1.046 43 E CA -0.557 55.920 56.400 0.129 0.000 0.908 43 E CB 0.585 30.381 29.700 0.160 0.000 0.963 43 E HN 0.177 nan 8.360 nan 0.000 0.431 44 R N 1.474 122.015 120.500 0.068 0.000 2.694 44 R HA 0.006 4.368 4.340 0.037 0.000 0.268 44 R C 1.636 177.893 176.300 -0.073 0.000 1.061 44 R CA 0.404 56.507 56.100 0.005 0.000 1.133 44 R CB 0.510 30.802 30.300 -0.015 0.000 1.020 44 R HN 0.694 nan 8.270 nan 0.000 0.475 45 S N 0.984 116.622 115.700 -0.104 0.000 2.370 45 S HA -0.208 4.284 4.470 0.037 0.000 0.226 45 S C 1.228 175.568 174.600 -0.434 0.000 1.033 45 S CA 1.642 59.727 58.200 -0.192 0.000 1.011 45 S CB -0.299 62.848 63.200 -0.089 0.000 0.852 45 S HN 0.827 nan 8.310 nan 0.000 0.457 46 D N 0.350 120.593 120.400 -0.261 0.000 2.349 46 D HA -0.094 4.568 4.640 0.037 0.000 0.224 46 D C 0.248 176.502 176.300 -0.077 0.000 1.029 46 D CA 0.440 54.331 54.000 -0.182 0.000 0.879 46 D CB -0.884 39.920 40.800 0.007 0.000 0.906 46 D HN 0.549 nan 8.370 nan 0.000 0.528 47 H N -1.171 117.985 119.070 0.143 0.000 3.080 47 H HA -0.155 4.422 4.556 0.034 0.000 0.254 47 H C -0.164 175.238 175.328 0.123 0.000 1.179 47 H CA 0.840 56.986 56.048 0.162 0.000 1.144 47 H CB -2.151 27.748 29.762 0.229 0.000 1.261 47 H HN 0.394 nan 8.280 nan 0.000 0.333 48 R N 0.117 120.608 120.500 -0.016 0.000 2.615 48 R HA 0.495 4.857 4.340 0.037 0.000 0.270 48 R C 0.890 177.095 176.300 -0.157 0.000 1.081 48 R CA 0.648 56.543 56.100 -0.342 0.000 1.154 48 R CB 1.148 31.196 30.300 -0.419 0.000 1.063 48 R HN 0.471 nan 8.270 nan 0.000 0.519 49 c N -1.976 116.504 118.600 -0.200 0.000 3.292 49 c HA 0.937 5.529 4.570 0.037 0.000 0.369 49 c C 0.207 174.271 174.090 -0.044 0.000 1.664 49 c CA -0.115 56.187 56.329 -0.046 0.000 1.204 49 c CB 0.661 43.144 42.510 -0.045 0.000 1.978 49 c HN 1.083 nan 8.230 nan 0.000 0.435 50 G N -0.662 108.218 108.800 0.133 0.000 2.707 50 G HA2 0.422 4.404 3.960 0.037 0.000 0.686 50 G HA3 0.422 4.404 3.960 0.037 0.000 0.686 50 G C 0.603 175.570 174.900 0.112 0.000 1.315 50 G CA 0.340 45.522 45.100 0.137 0.000 0.832 50 G HN 2.481 nan 8.290 nan 0.000 0.573 51 A N 0.065 122.937 122.820 0.088 0.000 1.948 51 A HA 0.219 4.561 4.320 0.037 0.000 0.220 51 A C 2.962 180.554 177.584 0.013 0.000 1.177 51 A CA 3.464 55.527 52.037 0.043 0.000 0.636 51 A CB -0.848 18.171 19.000 0.031 0.000 0.815 51 A HN 2.531 nan 8.150 nan 0.000 0.449 52 A N -0.381 122.437 122.820 -0.003 0.000 2.019 52 A HA 0.058 4.400 4.320 0.037 0.000 0.219 52 A C 1.647 179.217 177.584 -0.022 0.000 1.164 52 A CA 1.779 53.806 52.037 -0.018 0.000 0.644 52 A CB -0.730 18.250 19.000 -0.034 0.000 0.805 52 A HN 1.157 nan 8.150 nan 0.000 0.449 53 V N -4.563 115.337 119.914 -0.023 0.000 2.940 53 V HA 0.624 4.766 4.120 0.037 0.000 0.366 53 V C 0.955 177.046 176.094 -0.004 0.000 1.353 53 V CA 0.106 62.392 62.300 -0.023 0.000 1.232 53 V CB -0.846 30.950 31.823 -0.045 0.000 1.278 53 V HN 1.354 nan 8.190 nan 0.000 0.546 54 G N 1.253 110.053 108.800 0.001 0.000 2.147 54 G HA2 -0.294 3.688 3.960 0.037 0.000 0.244 54 G HA3 -0.294 3.688 3.960 0.037 0.000 0.244 54 G C 0.159 175.058 174.900 -0.002 0.000 1.005 54 G CA 0.073 45.171 45.100 -0.003 0.000 0.713 54 G HN 0.782 nan 8.290 nan 0.000 0.515 55 N N -1.225 117.496 118.700 0.035 0.000 2.696 55 N HA -0.125 4.636 4.740 0.037 0.000 0.256 55 N C -1.818 173.711 175.510 0.032 0.000 1.031 55 N CA 1.407 54.484 53.050 0.044 0.000 0.730 55 N CB -0.947 37.445 38.487 -0.158 0.000 0.894 55 N HN 0.619 nan 8.380 nan 0.000 0.544 56 P HA 0.129 nan 4.420 nan 0.000 0.270 56 P C -2.141 175.282 177.300 0.204 0.000 1.223 56 P CA -0.611 62.553 63.100 0.106 0.000 0.785 56 P CB 0.314 32.066 31.700 0.087 0.000 0.923 57 P HA 0.095 nan 4.420 nan 0.000 0.282 57 P C -0.490 176.953 177.300 0.239 0.000 1.286 57 P CA -0.062 63.174 63.100 0.226 0.000 0.777 57 P CB 0.566 32.365 31.700 0.164 0.000 1.184 58 c N -1.696 117.055 118.600 0.251 0.000 2.848 58 c HA 0.695 5.287 4.570 0.037 0.000 0.317 58 c C 1.232 175.453 174.090 0.219 0.000 1.260 58 c CA -0.246 56.193 56.329 0.184 0.000 1.656 58 c CB 1.392 43.974 42.510 0.119 0.000 2.174 58 c HN 0.740 nan 8.230 nan 0.000 0.479 59 G N -0.054 108.806 108.800 0.101 0.000 2.583 59 G HA2 0.312 4.294 3.960 0.037 0.000 0.275 59 G HA3 0.312 4.294 3.960 0.037 0.000 0.275 59 G C -0.349 174.355 174.900 -0.326 0.000 1.342 59 G CA -0.147 44.957 45.100 0.006 0.000 1.030 59 G HN 0.876 nan 8.290 nan 0.000 0.520 60 Q N 0.091 119.394 119.800 -0.829 0.000 2.244 60 Q HA 0.103 4.465 4.340 0.037 0.000 0.278 60 Q C -0.464 175.164 176.000 -0.620 0.000 1.093 60 Q CA 0.310 55.272 55.803 -1.402 0.000 0.916 60 Q CB 0.018 27.938 28.738 -1.363 0.000 1.159 60 Q HN 0.561 nan 8.270 nan 0.000 0.384 61 D N 2.682 122.825 120.400 -0.429 0.000 2.835 61 D HA -0.181 4.481 4.640 0.037 0.000 0.230 61 D C -0.857 175.356 176.300 -0.146 0.000 1.130 61 D CA 0.948 54.828 54.000 -0.201 0.000 0.738 61 D CB -0.675 40.011 40.800 -0.189 0.000 1.090 61 D HN 0.629 nan 8.370 nan 0.000 0.433 62 R N -0.820 119.604 120.500 -0.128 0.000 2.807 62 R HA 0.763 5.125 4.340 0.037 0.000 0.276 62 R C -0.597 175.688 176.300 -0.025 0.000 0.979 62 R CA -0.537 55.494 56.100 -0.116 0.000 0.928 62 R CB 2.152 32.360 30.300 -0.153 0.000 1.191 62 R HN 0.094 nan 8.270 nan 0.000 0.471 63 c N 0.080 118.673 118.600 -0.012 0.000 2.971 63 c HA 0.484 5.076 4.570 0.037 0.000 0.310 63 c C -0.186 173.912 174.090 0.014 0.000 1.285 63 c CA -0.870 55.482 56.329 0.038 0.000 1.593 63 c CB 1.822 44.376 42.510 0.074 0.000 2.076 63 c HN 0.883 nan 8.230 nan 0.000 0.472 64 c N 3.328 121.856 118.600 -0.120 0.000 2.225 64 c HA 0.600 5.192 4.570 0.037 0.000 0.328 64 c C 0.973 174.963 174.090 -0.167 0.000 1.187 64 c CA -0.094 56.066 56.329 -0.282 0.000 1.665 64 c CB -1.575 40.321 42.510 -1.023 0.000 2.253 64 c HN 1.036 nan 8.230 nan 0.000 0.497 65 S N 4.039 119.771 115.700 0.054 0.000 2.589 65 S HA 0.139 4.631 4.470 0.037 0.000 0.265 65 S C 1.240 175.771 174.600 -0.116 0.000 1.342 65 S CA 0.057 58.262 58.200 0.009 0.000 1.005 65 S CB 1.022 64.285 63.200 0.105 0.000 0.909 65 S HN 1.569 nan 8.310 nan 0.000 0.555 66 V N -0.786 118.981 119.914 -0.245 0.000 3.241 66 V HA -0.037 4.105 4.120 0.037 0.000 0.269 66 V C 1.679 177.620 176.094 -0.256 0.000 1.151 66 V CA 1.240 63.384 62.300 -0.261 0.000 1.158 66 V CB -1.554 30.095 31.823 -0.290 0.000 0.764 66 V HN 0.922 nan 8.190 nan 0.000 0.508 67 H N 1.479 120.586 119.070 0.063 0.000 2.544 67 H HA 0.359 4.937 4.556 0.036 0.000 0.269 67 H C 1.938 177.335 175.328 0.116 0.000 0.970 67 H CA 0.774 56.911 56.048 0.149 0.000 1.219 67 H CB 0.615 30.525 29.762 0.246 0.000 1.421 67 H HN 0.676 nan 8.280 nan 0.000 0.555 68 G N 0.048 108.882 108.800 0.057 0.000 2.237 68 G HA2 -0.159 3.822 3.960 0.037 0.000 0.153 68 G HA3 -0.159 3.822 3.960 0.037 0.000 0.153 68 G C -1.009 173.519 174.900 -0.620 0.000 1.039 68 G CA -0.402 44.530 45.100 -0.280 0.000 0.719 68 G HN 0.237 nan 8.290 nan 0.000 0.491 69 W N -0.692 120.684 121.300 0.128 0.000 2.998 69 W HA 0.620 5.300 4.660 0.035 0.000 0.335 69 W C 0.441 177.088 176.519 0.214 0.000 1.110 69 W CA -1.232 56.233 57.345 0.199 0.000 1.230 69 W CB 1.180 30.819 29.460 0.298 0.000 1.405 69 W HN 0.279 nan 8.180 nan 0.000 0.493 70 c N 2.499 121.275 118.600 0.293 0.000 2.539 70 c HA 0.942 5.534 4.570 0.037 0.000 0.392 70 c C 0.896 174.827 174.090 -0.266 0.000 1.269 70 c CA 0.304 56.670 56.329 0.062 0.000 2.250 70 c CB -0.088 42.456 42.510 0.055 0.000 2.584 70 c HN 0.854 nan 8.230 nan 0.000 0.589 71 G N 1.063 109.502 108.800 -0.601 0.000 2.368 71 G HA2 0.560 4.542 3.960 0.037 0.000 0.293 71 G HA3 0.560 4.542 3.960 0.037 0.000 0.293 71 G C -0.936 173.521 174.900 -0.739 0.000 1.467 71 G CA -0.048 44.346 45.100 -1.177 0.000 0.804 71 G HN 1.035 nan 8.290 nan 0.000 0.535 72 G N -1.435 107.061 108.800 -0.506 0.000 2.412 72 G HA2 0.902 4.884 3.960 0.037 0.000 0.318 72 G HA3 0.902 4.884 3.960 0.037 0.000 0.318 72 G C 0.583 175.492 174.900 0.015 0.000 1.146 72 G CA 0.503 45.495 45.100 -0.179 0.000 0.882 72 G HN 2.262 nan 8.290 nan 0.000 0.501 73 G N 0.769 109.606 108.800 0.062 0.000 2.710 73 G HA2 -0.217 3.765 3.960 0.037 0.000 0.668 73 G HA3 -0.217 3.765 3.960 0.037 0.000 0.668 73 G C 0.651 175.638 174.900 0.146 0.000 1.320 73 G CA 0.155 45.316 45.100 0.102 0.000 0.860 73 G HN 0.772 nan 8.290 nan 0.000 0.538 74 N N -0.054 118.700 118.700 0.091 0.000 2.192 74 N HA -0.061 4.701 4.740 0.037 0.000 0.188 74 N C 1.515 177.055 175.510 0.049 0.000 1.013 74 N CA 1.809 54.896 53.050 0.061 0.000 0.863 74 N CB -0.073 38.435 38.487 0.035 0.000 0.990 74 N HN 0.546 nan 8.380 nan 0.000 0.430 75 D N -0.924 119.501 120.400 0.041 0.000 2.219 75 D HA -0.095 4.567 4.640 0.037 0.000 0.205 75 D C 1.052 177.247 176.300 -0.175 0.000 0.970 75 D CA 1.063 55.005 54.000 -0.096 0.000 0.851 75 D CB -0.032 40.637 40.800 -0.217 0.000 0.943 75 D HN 0.460 nan 8.370 nan 0.000 0.488 76 Y N -1.289 119.033 120.300 0.036 0.000 2.522 76 Y HA 0.149 4.723 4.550 0.040 0.000 0.277 76 Y C 2.062 177.965 175.900 0.005 0.000 1.104 76 Y CA 0.229 58.348 58.100 0.031 0.000 1.260 76 Y CB 0.350 38.825 38.460 0.027 0.000 1.151 76 Y HN 0.002 nan 8.280 nan 0.000 0.539 77 c N -1.370 117.326 118.600 0.160 0.000 3.230 77 c HA 0.291 4.883 4.570 0.037 0.000 0.300 77 c C 0.837 174.960 174.090 0.056 0.000 1.292 77 c CA -0.344 56.041 56.329 0.094 0.000 1.707 77 c CB -0.434 42.127 42.510 0.085 0.000 2.181 77 c HN 0.097 nan 8.230 nan 0.000 0.655 78 S N 1.258 116.984 115.700 0.045 0.000 2.513 78 S HA 0.502 4.994 4.470 0.037 0.000 0.276 78 S C 0.661 175.270 174.600 0.016 0.000 1.254 78 S CA -0.202 58.014 58.200 0.027 0.000 1.053 78 S CB 0.893 64.106 63.200 0.023 0.000 0.958 78 S HN 0.614 nan 8.310 nan 0.000 0.491 79 G N 1.111 109.920 108.800 0.015 0.000 2.368 79 G HA2 0.372 4.354 3.960 0.037 0.000 0.233 79 G HA3 0.372 4.354 3.960 0.037 0.000 0.233 79 G C 1.171 176.070 174.900 -0.001 0.000 1.267 79 G CA 0.148 45.253 45.100 0.009 0.000 0.873 79 G HN 1.328 nan 8.290 nan 0.000 0.539 80 G N 1.535 110.329 108.800 -0.010 0.000 2.527 80 G HA2 -0.280 3.701 3.960 0.037 0.000 0.218 80 G HA3 -0.280 3.701 3.960 0.037 0.000 0.218 80 G C 1.391 176.264 174.900 -0.045 0.000 1.177 80 G CA 0.775 45.863 45.100 -0.020 0.000 0.695 80 G HN 0.686 nan 8.290 nan 0.000 0.517 81 K N -0.056 120.319 120.400 -0.042 0.000 2.356 81 K HA 0.271 4.613 4.320 0.037 0.000 0.195 81 K C 0.871 177.418 176.600 -0.088 0.000 1.037 81 K CA 0.690 56.932 56.287 -0.074 0.000 1.014 81 K CB 0.431 32.910 32.500 -0.034 0.000 0.815 81 K HN 0.523 nan 8.250 nan 0.000 0.507 82 c N 2.651 121.225 118.600 -0.044 0.000 2.329 82 c HA 0.233 4.825 4.570 0.037 0.000 0.329 82 c C 1.658 175.723 174.090 -0.041 0.000 1.275 82 c CA -0.493 55.817 56.329 -0.031 0.000 1.726 82 c CB 0.817 43.335 42.510 0.013 0.000 2.291 82 c HN 0.570 nan 8.230 nan 0.000 0.514 83 Q N 3.800 123.552 119.800 -0.080 0.000 2.324 83 Q HA 0.236 4.598 4.340 0.037 0.000 0.207 83 Q C -0.417 175.631 176.000 0.081 0.000 0.928 83 Q CA 0.655 56.441 55.803 -0.028 0.000 0.890 83 Q CB 0.203 28.908 28.738 -0.055 0.000 1.001 83 Q HN 0.868 nan 8.270 nan 0.000 0.517 84 Y N -3.282 117.038 120.300 0.034 0.000 2.656 84 Y HA 0.559 5.129 4.550 0.034 0.000 0.334 84 Y C -0.873 175.061 175.900 0.056 0.000 1.179 84 Y CA -1.844 56.278 58.100 0.038 0.000 1.050 84 Y CB 0.891 39.369 38.460 0.030 0.000 1.308 84 Y HN 0.026 nan 8.280 nan 0.000 0.456 85 R N -0.591 120.097 120.500 0.313 0.000 3.336 85 R HA -0.150 4.211 4.340 0.037 0.000 0.260 85 R C -1.249 175.136 176.300 0.142 0.000 1.032 85 R CA 0.771 57.008 56.100 0.229 0.000 0.693 85 R CB -2.227 28.253 30.300 0.300 0.000 1.134 85 R HN 0.702 nan 8.270 nan 0.000 0.433 86 c N -0.065 118.601 118.600 0.111 0.000 2.576 86 c HA 0.222 4.814 4.570 0.037 0.000 0.401 86 c C 1.978 176.111 174.090 0.071 0.000 1.314 86 c CA -0.550 55.826 56.329 0.078 0.000 1.855 86 c CB 1.367 43.915 42.510 0.063 0.000 2.537 86 c HN 0.542 nan 8.230 nan 0.000 0.578 87 S N 1.848 117.586 115.700 0.063 0.000 2.370 87 S HA -0.062 4.430 4.470 0.037 0.000 0.214 87 S C 1.753 176.378 174.600 0.042 0.000 1.033 87 S CA 0.783 59.015 58.200 0.054 0.000 0.941 87 S CB -0.154 63.071 63.200 0.041 0.000 0.886 87 S HN 0.897 nan 8.310 nan 0.000 0.521 88 S N 1.828 117.551 115.700 0.039 0.000 2.881 88 S HA 0.260 4.751 4.470 0.037 0.000 0.228 88 S C 0.479 175.095 174.600 0.027 0.000 0.965 88 S CA -0.295 57.924 58.200 0.031 0.000 0.998 88 S CB -0.222 62.997 63.200 0.031 0.000 0.795 88 S HN 0.167 nan 8.310 nan 0.000 0.518 89 S N 0.000 115.717 115.700 0.029 0.000 2.498 89 S HA 0.000 4.492 4.470 0.037 0.000 0.327 89 S CA 0.000 58.215 58.200 0.025 0.000 1.107 89 S CB 0.000 63.218 63.200 0.030 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517