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 1ulm_1_A DATA FIRST_RESID 1 DATA SEQUENCE APEcGERASG KRcPNGKccS QWGYcGTTDN YcGQGcQSQc DYWRcGRDFG DATA SEQUENCE GRLcEEDMcc SKYGWcGYSD DHcEDGcQSQ cD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 52.092 52.037 0.091 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 P HA 0.097 nan 4.420 nan 0.000 0.263 2 P C 0.443 177.534 177.300 -0.349 0.000 1.175 2 P CA 0.575 63.349 63.100 -0.543 0.000 0.761 2 P CB 0.415 31.954 31.700 -0.268 0.000 0.794 3 E N 0.943 120.908 120.200 -0.392 0.000 2.526 3 E HA 0.178 4.522 4.350 -0.010 0.000 0.208 3 E C 0.042 176.576 176.600 -0.110 0.000 0.997 3 E CA -0.273 56.026 56.400 -0.167 0.000 0.961 3 E CB -0.114 29.531 29.700 -0.092 0.000 1.030 3 E HN 0.503 nan 8.360 nan 0.000 0.483 4 c N -1.876 116.647 118.600 -0.128 0.000 3.321 4 c HA 0.873 5.437 4.570 -0.010 0.000 0.329 4 c C 0.701 174.756 174.090 -0.059 0.000 1.394 4 c CA 0.042 56.333 56.329 -0.064 0.000 1.291 4 c CB 1.153 43.648 42.510 -0.025 0.000 1.606 4 c HN 0.585 nan 8.230 nan 0.000 0.463 5 G N 1.275 110.054 108.800 -0.034 0.000 2.660 5 G HA2 -0.069 3.885 3.960 -0.010 0.000 0.215 5 G HA3 -0.069 3.885 3.960 -0.010 0.000 0.215 5 G C 0.312 175.192 174.900 -0.033 0.000 1.345 5 G CA 0.876 45.958 45.100 -0.031 0.000 0.877 5 G HN 1.687 nan 8.290 nan 0.000 0.549 6 E N -0.236 119.945 120.200 -0.031 0.000 2.160 6 E HA -0.137 4.207 4.350 -0.010 0.000 0.195 6 E C 2.098 178.682 176.600 -0.025 0.000 0.991 6 E CA 1.341 57.725 56.400 -0.026 0.000 0.810 6 E CB -0.103 29.581 29.700 -0.026 0.000 0.742 6 E HN 0.525 nan 8.360 nan 0.000 0.466 7 R N 0.290 120.772 120.500 -0.031 0.000 2.313 7 R HA 0.185 4.519 4.340 -0.010 0.000 0.199 7 R C 0.919 177.196 176.300 -0.039 0.000 0.958 7 R CA 0.646 56.729 56.100 -0.029 0.000 1.047 7 R CB 0.413 30.698 30.300 -0.025 0.000 0.955 7 R HN 0.215 nan 8.270 nan 0.000 0.481 8 A N 0.259 123.052 122.820 -0.044 0.000 2.594 8 A HA 0.206 4.520 4.320 -0.010 0.000 0.287 8 A C 0.325 177.891 177.584 -0.030 0.000 1.227 8 A CA -0.304 51.706 52.037 -0.045 0.000 0.952 8 A CB 0.455 19.418 19.000 -0.062 0.000 1.161 8 A HN 0.079 nan 8.150 nan 0.000 0.524 9 S N -1.039 114.647 115.700 -0.024 0.000 3.698 9 S HA -0.152 4.312 4.470 -0.010 0.000 0.338 9 S C 1.387 175.977 174.600 -0.017 0.000 1.089 9 S CA 1.231 59.420 58.200 -0.018 0.000 0.991 9 S CB -1.799 61.392 63.200 -0.015 0.000 0.909 9 S HN 2.437 nan 8.310 nan 0.000 0.485 10 G N 0.278 109.066 108.800 -0.019 0.000 2.162 10 G HA2 -0.363 3.591 3.960 -0.010 0.000 0.260 10 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.260 10 G C -0.047 174.844 174.900 -0.015 0.000 0.976 10 G CA 0.838 45.928 45.100 -0.016 0.000 0.655 10 G HN 0.866 nan 8.290 nan 0.000 0.533 11 K N 0.562 120.951 120.400 -0.019 0.000 2.485 11 K HA 0.273 4.588 4.320 -0.010 0.000 0.277 11 K C 0.715 177.305 176.600 -0.016 0.000 0.990 11 K CA -0.104 56.172 56.287 -0.018 0.000 0.994 11 K CB 0.276 32.762 32.500 -0.024 0.000 0.906 11 K HN 0.161 nan 8.250 nan 0.000 0.488 12 R N 2.369 122.863 120.500 -0.011 0.000 2.643 12 R HA 0.297 4.631 4.340 -0.010 0.000 0.272 12 R C -0.406 175.888 176.300 -0.010 0.000 0.995 12 R CA -0.629 55.467 56.100 -0.007 0.000 1.032 12 R CB 1.220 31.519 30.300 -0.003 0.000 1.126 12 R HN 0.690 nan 8.270 nan 0.000 0.505 13 c N 3.198 121.793 118.600 -0.009 0.000 2.539 13 c HA 0.331 4.895 4.570 -0.010 0.000 0.392 13 c C -1.450 172.628 174.090 -0.019 0.000 1.269 13 c CA -0.860 55.457 56.329 -0.019 0.000 2.250 13 c CB 0.600 43.091 42.510 -0.032 0.000 2.584 13 c HN 0.555 nan 8.230 nan 0.000 0.589 14 P HA 0.166 nan 4.420 nan 0.000 0.274 14 P C -0.453 176.838 177.300 -0.016 0.000 1.246 14 P CA 0.110 63.200 63.100 -0.017 0.000 0.795 14 P CB 0.240 31.930 31.700 -0.017 0.000 1.006 15 N N -0.122 118.579 118.700 0.001 0.000 2.708 15 N HA -0.194 4.540 4.740 -0.010 0.000 0.249 15 N C 0.969 176.525 175.510 0.077 0.000 1.097 15 N CA 1.412 54.477 53.050 0.025 0.000 0.710 15 N CB -1.952 36.550 38.487 0.027 0.000 1.032 15 N HN 0.899 nan 8.380 nan 0.000 0.551 16 G N -1.311 107.518 108.800 0.050 0.000 2.180 16 G HA2 -0.435 3.520 3.960 -0.010 0.000 0.263 16 G HA3 -0.435 3.520 3.960 -0.010 0.000 0.263 16 G C 0.200 175.174 174.900 0.124 0.000 0.989 16 G CA 0.915 46.068 45.100 0.088 0.000 0.692 16 G HN 0.577 nan 8.290 nan 0.000 0.526 17 K N -0.489 119.888 120.400 -0.038 0.000 2.380 17 K HA 0.311 4.625 4.320 -0.010 0.000 0.267 17 K C 0.983 177.506 176.600 -0.128 0.000 0.990 17 K CA -0.003 56.120 56.287 -0.274 0.000 0.946 17 K CB 0.434 32.738 32.500 -0.327 0.000 0.937 17 K HN 0.238 nan 8.250 nan 0.000 0.491 18 c N 1.580 120.094 118.600 -0.143 0.000 2.644 18 c HA 0.093 4.658 4.570 -0.010 0.000 0.417 18 c C 0.929 175.079 174.090 0.099 0.000 1.304 18 c CA -1.091 55.255 56.329 0.029 0.000 2.035 18 c CB -0.348 42.233 42.510 0.118 0.000 2.673 18 c HN 0.738 nan 8.230 nan 0.000 0.602 19 c N 5.245 123.913 118.600 0.113 0.000 2.239 19 c HA 0.568 5.132 4.570 -0.010 0.000 0.325 19 c C 0.939 175.124 174.090 0.159 0.000 1.231 19 c CA -0.333 56.078 56.329 0.137 0.000 1.652 19 c CB -1.211 41.336 42.510 0.061 0.000 2.284 19 c HN 1.093 nan 8.230 nan 0.000 0.499 20 S N 4.376 120.234 115.700 0.263 0.000 2.596 20 S HA 0.091 4.555 4.470 -0.010 0.000 0.260 20 S C 1.134 175.722 174.600 -0.020 0.000 1.336 20 S CA 0.219 58.517 58.200 0.163 0.000 0.993 20 S CB 0.622 63.974 63.200 0.255 0.000 0.923 20 S HN 0.922 nan 8.310 nan 0.000 0.567 21 Q N 0.108 119.713 119.800 -0.325 0.000 2.364 21 Q HA -0.050 4.284 4.340 -0.010 0.000 0.207 21 Q C 0.838 176.526 176.000 -0.520 0.000 0.970 21 Q CA 1.017 56.502 55.803 -0.530 0.000 0.888 21 Q CB -0.240 27.991 28.738 -0.846 0.000 0.951 21 Q HN 0.883 nan 8.270 nan 0.000 0.469 22 W N 0.560 121.900 121.300 0.067 0.000 3.256 22 W HA 0.341 4.999 4.660 -0.005 0.000 0.269 22 W C 0.671 177.294 176.519 0.173 0.000 1.310 22 W CA 0.577 58.002 57.345 0.132 0.000 1.673 22 W CB 0.388 29.937 29.460 0.148 0.000 1.115 22 W HN 0.466 nan 8.180 nan 0.000 0.686 23 G N 0.387 109.314 108.800 0.212 0.000 2.165 23 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.226 23 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.226 23 G C -0.763 174.013 174.900 -0.206 0.000 1.035 23 G CA -0.351 44.742 45.100 -0.011 0.000 0.744 23 G HN 0.227 nan 8.290 nan 0.000 0.501 24 Y N -1.206 119.228 120.300 0.224 0.000 2.536 24 Y HA 0.636 5.181 4.550 -0.007 0.000 0.347 24 Y C 0.885 176.996 175.900 0.352 0.000 1.000 24 Y CA -1.123 57.140 58.100 0.272 0.000 1.051 24 Y CB 1.526 40.187 38.460 0.335 0.000 1.259 24 Y HN 0.266 nan 8.280 nan 0.000 0.468 25 c N 1.827 120.621 118.600 0.323 0.000 2.388 25 c HA 0.912 5.476 4.570 -0.010 0.000 0.362 25 c C 0.778 174.645 174.090 -0.372 0.000 1.266 25 c CA -0.192 56.169 56.329 0.053 0.000 2.028 25 c CB -0.260 42.236 42.510 -0.024 0.000 2.440 25 c HN 0.999 nan 8.230 nan 0.000 0.547 26 G N 1.309 109.692 108.800 -0.695 0.000 2.428 26 G HA2 0.548 4.502 3.960 -0.010 0.000 0.304 26 G HA3 0.548 4.502 3.960 -0.010 0.000 0.304 26 G C -0.041 174.460 174.900 -0.665 0.000 1.303 26 G CA 0.401 44.752 45.100 -1.249 0.000 0.825 26 G HN 0.694 nan 8.290 nan 0.000 0.484 27 T N -2.957 111.358 114.554 -0.398 0.000 3.087 27 T HA 0.342 4.686 4.350 -0.010 0.000 0.283 27 T C 1.098 176.055 174.700 0.428 0.000 0.956 27 T CA 1.192 63.264 62.100 -0.047 0.000 0.894 27 T CB -0.114 68.607 68.868 -0.244 0.000 1.160 27 T HN 1.211 nan 8.240 nan 0.000 0.532 28 T N -0.187 114.585 114.554 0.364 0.000 2.770 28 T HA 0.308 4.652 4.350 -0.010 0.000 0.281 28 T C 0.903 175.811 174.700 0.346 0.000 0.981 28 T CA 0.149 62.456 62.100 0.344 0.000 0.955 28 T CB 0.925 69.973 68.868 0.299 0.000 1.060 28 T HN 0.002 nan 8.240 nan 0.000 0.531 29 D N -0.291 120.237 120.400 0.214 0.000 2.218 29 D HA -0.112 4.522 4.640 -0.010 0.000 0.204 29 D C 1.801 178.216 176.300 0.191 0.000 0.976 29 D CA 0.820 54.931 54.000 0.184 0.000 0.853 29 D CB -0.186 40.676 40.800 0.104 0.000 0.939 29 D HN 0.446 nan 8.370 nan 0.000 0.481 30 N N -0.850 117.957 118.700 0.177 0.000 2.309 30 N HA -0.144 4.591 4.740 -0.010 0.000 0.182 30 N C 0.947 176.513 175.510 0.093 0.000 1.018 30 N CA 0.825 53.944 53.050 0.114 0.000 0.876 30 N CB -0.063 38.401 38.487 -0.039 0.000 0.972 30 N HN 0.446 nan 8.380 nan 0.000 0.434 31 Y N -0.639 119.786 120.300 0.209 0.000 2.441 31 Y HA 0.100 4.646 4.550 -0.007 0.000 0.288 31 Y C 2.321 178.310 175.900 0.149 0.000 1.118 31 Y CA 0.395 58.608 58.100 0.188 0.000 1.215 31 Y CB 0.009 38.552 38.460 0.139 0.000 1.118 31 Y HN 0.020 nan 8.280 nan 0.000 0.547 32 c N -0.547 118.256 118.600 0.337 0.000 2.735 32 c HA 0.389 4.953 4.570 -0.010 0.000 0.271 32 c C 1.947 176.161 174.090 0.206 0.000 1.281 32 c CA 0.004 56.494 56.329 0.268 0.000 1.719 32 c CB -1.207 41.517 42.510 0.356 0.000 2.024 32 c HN 0.535 nan 8.230 nan 0.000 0.566 33 G N -0.140 108.770 108.800 0.183 0.000 2.481 33 G HA2 0.211 4.165 3.960 -0.010 0.000 0.251 33 G HA3 0.211 4.165 3.960 -0.010 0.000 0.251 33 G C -0.243 174.708 174.900 0.086 0.000 1.492 33 G CA -0.210 44.971 45.100 0.135 0.000 1.060 33 G HN 0.462 nan 8.290 nan 0.000 0.553 34 Q N -0.478 119.360 119.800 0.063 0.000 2.315 34 Q HA 0.348 4.682 4.340 -0.010 0.000 0.289 34 Q C 1.288 177.267 176.000 -0.035 0.000 1.044 34 Q CA 1.262 57.078 55.803 0.022 0.000 0.920 34 Q CB 0.214 28.966 28.738 0.023 0.000 1.214 34 Q HN 1.169 nan 8.270 nan 0.000 0.392 35 G N 2.202 110.962 108.800 -0.067 0.000 2.217 35 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.246 35 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.246 35 G C 0.256 175.073 174.900 -0.139 0.000 0.990 35 G CA -0.109 44.896 45.100 -0.159 0.000 0.627 35 G HN 0.886 nan 8.290 nan 0.000 0.522 36 c N 1.596 120.167 118.600 -0.049 0.000 2.596 36 c HA 0.458 5.022 4.570 -0.010 0.000 0.414 36 c C 2.063 176.148 174.090 -0.008 0.000 1.396 36 c CA 1.136 57.466 56.329 0.002 0.000 1.698 36 c CB 0.145 42.698 42.510 0.071 0.000 2.572 36 c HN 0.629 nan 8.230 nan 0.000 0.604 37 Q N 2.733 122.529 119.800 -0.007 0.000 2.204 37 Q HA 0.106 4.440 4.340 -0.010 0.000 0.198 37 Q C 0.795 176.800 176.000 0.008 0.000 0.946 37 Q CA 1.162 56.958 55.803 -0.012 0.000 0.859 37 Q CB 0.154 28.879 28.738 -0.022 0.000 0.946 37 Q HN 0.945 nan 8.270 nan 0.000 0.474 38 S N -1.663 114.052 115.700 0.025 0.000 2.567 38 S HA 0.198 4.662 4.470 -0.010 0.000 0.270 38 S C -0.923 173.701 174.600 0.041 0.000 1.152 38 S CA -0.899 57.317 58.200 0.028 0.000 0.835 38 S CB 1.527 64.737 63.200 0.016 0.000 1.115 38 S HN 0.254 nan 8.310 nan 0.000 0.459 39 Q N -0.388 119.436 119.800 0.040 0.000 2.457 39 Q HA -0.202 4.132 4.340 -0.010 0.000 0.283 39 Q C 0.575 176.617 176.000 0.070 0.000 1.234 39 Q CA 0.792 56.624 55.803 0.047 0.000 0.877 39 Q CB -2.651 26.110 28.738 0.038 0.000 1.250 39 Q HN 0.787 nan 8.270 nan 0.000 0.481 40 c N -0.257 118.388 118.600 0.076 0.000 2.491 40 c HA -0.048 4.516 4.570 -0.010 0.000 0.277 40 c C 1.143 175.303 174.090 0.116 0.000 1.455 40 c CA 0.042 56.435 56.329 0.107 0.000 1.758 40 c CB -0.243 42.326 42.510 0.098 0.000 1.745 40 c HN 0.428 nan 8.230 nan 0.000 0.558 41 D N -0.575 119.863 120.400 0.064 0.000 2.587 41 D HA 0.062 4.696 4.640 -0.010 0.000 0.233 41 D C 1.021 177.272 176.300 -0.081 0.000 1.213 41 D CA -0.161 53.824 54.000 -0.025 0.000 0.827 41 D CB -0.301 40.462 40.800 -0.061 0.000 1.006 41 D HN 0.580 nan 8.370 nan 0.000 0.490 42 Y N -0.165 120.044 120.300 -0.151 0.000 2.181 42 Y HA -0.279 4.266 4.550 -0.009 0.000 0.284 42 Y C 1.225 176.873 175.900 -0.420 0.000 1.179 42 Y CA 1.759 59.667 58.100 -0.319 0.000 1.179 42 Y CB -0.050 38.149 38.460 -0.436 0.000 0.973 42 Y HN 0.063 nan 8.280 nan 0.000 0.519 43 W N 0.833 122.103 121.300 -0.051 0.000 3.256 43 W HA 0.136 4.789 4.660 -0.011 0.000 0.269 43 W C 0.525 176.818 176.519 -0.378 0.000 1.310 43 W CA -0.435 56.842 57.345 -0.113 0.000 1.673 43 W CB 0.139 29.742 29.460 0.239 0.000 1.115 43 W HN -0.300 nan 8.180 nan 0.000 0.686 44 R N 0.765 120.963 120.500 -0.502 0.000 2.536 44 R HA 0.591 4.925 4.340 -0.010 0.000 0.279 44 R C 0.036 175.923 176.300 -0.688 0.000 1.001 44 R CA -0.643 54.856 56.100 -1.001 0.000 1.027 44 R CB 0.377 29.503 30.300 -1.955 0.000 1.096 44 R HN 0.053 nan 8.270 nan 0.000 0.502 45 c N -2.855 115.434 118.600 -0.517 0.000 3.284 45 c HA 0.878 5.442 4.570 -0.010 0.000 0.348 45 c C 0.518 174.645 174.090 0.062 0.000 1.448 45 c CA -0.104 56.133 56.329 -0.154 0.000 1.223 45 c CB 0.982 43.415 42.510 -0.129 0.000 1.588 45 c HN 1.105 nan 8.230 nan 0.000 0.451 46 G N 1.428 110.267 108.800 0.065 0.000 2.632 46 G HA2 -0.071 3.883 3.960 -0.010 0.000 0.224 46 G HA3 -0.071 3.883 3.960 -0.010 0.000 0.224 46 G C 0.456 175.410 174.900 0.089 0.000 1.341 46 G CA 1.044 46.191 45.100 0.078 0.000 0.880 46 G HN 1.912 nan 8.290 nan 0.000 0.566 47 R N -0.637 119.892 120.500 0.048 0.000 2.139 47 R HA -0.056 4.278 4.340 -0.010 0.000 0.243 47 R C 1.297 177.574 176.300 -0.039 0.000 1.145 47 R CA 2.280 58.383 56.100 0.006 0.000 0.976 47 R CB -0.313 29.982 30.300 -0.007 0.000 0.866 47 R HN 0.421 nan 8.270 nan 0.000 0.449 48 D N -0.314 120.058 120.400 -0.048 0.000 2.340 48 D HA 0.033 4.667 4.640 -0.010 0.000 0.220 48 D C -0.309 175.570 176.300 -0.701 0.000 1.039 48 D CA 0.647 54.459 54.000 -0.314 0.000 0.866 48 D CB 0.254 40.852 40.800 -0.336 0.000 0.913 48 D HN 0.249 nan 8.370 nan 0.000 0.523 49 F N -0.323 119.589 119.950 -0.064 0.000 2.623 49 F HA 0.322 4.843 4.527 -0.010 0.000 0.361 49 F C 1.314 177.078 175.800 -0.059 0.000 1.469 49 F CA -0.699 57.259 58.000 -0.070 0.000 1.126 49 F CB 1.007 39.947 39.000 -0.100 0.000 1.221 49 F HN -0.125 nan 8.300 nan 0.000 0.536 50 G N 0.146 108.953 108.800 0.012 0.000 2.203 50 G HA2 -0.107 3.847 3.960 -0.010 0.000 0.263 50 G HA3 -0.107 3.847 3.960 -0.010 0.000 0.263 50 G C 1.271 176.182 174.900 0.018 0.000 1.012 50 G CA 0.428 45.533 45.100 0.008 0.000 0.749 50 G HN 1.446 nan 8.290 nan 0.000 0.512 51 G N -0.761 108.058 108.800 0.030 0.000 2.203 51 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.263 51 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.263 51 G C 0.586 175.493 174.900 0.013 0.000 1.012 51 G CA 1.332 46.444 45.100 0.020 0.000 0.749 51 G HN 2.031 nan 8.290 nan 0.000 0.512 52 R N -0.428 120.086 120.500 0.023 0.000 2.623 52 R HA 0.504 4.838 4.340 -0.010 0.000 0.271 52 R C 0.222 176.494 176.300 -0.046 0.000 1.043 52 R CA -0.377 55.713 56.100 -0.017 0.000 1.083 52 R CB 0.564 30.848 30.300 -0.027 0.000 0.974 52 R HN 0.245 nan 8.270 nan 0.000 0.436 53 L N 2.573 123.757 121.223 -0.064 0.000 2.357 53 L HA 0.337 4.671 4.340 -0.010 0.000 0.273 53 L C 0.084 176.872 176.870 -0.137 0.000 1.080 53 L CA -1.154 53.640 54.840 -0.077 0.000 0.803 53 L CB 1.505 43.530 42.059 -0.057 0.000 1.174 53 L HN 0.770 nan 8.230 nan 0.000 0.443 54 c N 1.094 119.602 118.600 -0.153 0.000 2.604 54 c HA 0.198 4.762 4.570 -0.010 0.000 0.396 54 c C 0.794 174.743 174.090 -0.236 0.000 1.282 54 c CA -0.767 55.412 56.329 -0.250 0.000 2.292 54 c CB 0.139 42.521 42.510 -0.214 0.000 2.633 54 c HN 0.646 nan 8.230 nan 0.000 0.620 55 E N 0.442 120.434 120.200 -0.347 0.000 2.359 55 E HA 0.155 4.499 4.350 -0.010 0.000 0.255 55 E C 0.430 176.951 176.600 -0.132 0.000 1.191 55 E CA -0.194 56.081 56.400 -0.209 0.000 0.952 55 E CB 0.230 29.812 29.700 -0.197 0.000 1.152 55 E HN 0.702 nan 8.360 nan 0.000 0.496 56 E N 0.379 120.565 120.200 -0.022 0.000 2.722 56 E HA -0.252 4.092 4.350 -0.010 0.000 0.265 56 E C -0.867 175.802 176.600 0.115 0.000 1.081 56 E CA 0.629 57.070 56.400 0.067 0.000 0.781 56 E CB -1.000 28.768 29.700 0.113 0.000 1.372 56 E HN 0.481 nan 8.360 nan 0.000 0.423 57 D N -1.789 118.642 120.400 0.051 0.000 2.911 57 D HA -0.225 4.409 4.640 -0.010 0.000 0.227 57 D C 0.084 176.438 176.300 0.090 0.000 1.164 57 D CA 1.621 55.669 54.000 0.081 0.000 0.782 57 D CB -1.082 39.794 40.800 0.127 0.000 1.094 57 D HN 0.453 nan 8.370 nan 0.000 0.425 58 M N -0.181 119.373 119.600 -0.076 0.000 2.241 58 M HA 0.201 4.675 4.480 -0.010 0.000 0.335 58 M C 0.777 177.019 176.300 -0.097 0.000 1.122 58 M CA -0.177 54.971 55.300 -0.252 0.000 1.164 58 M CB 0.999 33.327 32.600 -0.454 0.000 1.459 58 M HN 0.042 nan 8.290 nan 0.000 0.461 59 c N 0.897 119.468 118.600 -0.049 0.000 2.534 59 c HA 0.272 4.836 4.570 -0.010 0.000 0.385 59 c C 0.384 174.507 174.090 0.055 0.000 1.264 59 c CA -1.173 55.179 56.329 0.038 0.000 2.342 59 c CB 0.230 42.804 42.510 0.107 0.000 2.564 59 c HN 0.894 nan 8.230 nan 0.000 0.603 60 c N 4.279 122.917 118.600 0.063 0.000 2.239 60 c HA 0.560 5.124 4.570 -0.010 0.000 0.323 60 c C 0.954 175.113 174.090 0.115 0.000 1.205 60 c CA -0.318 56.059 56.329 0.079 0.000 1.584 60 c CB -1.400 41.126 42.510 0.026 0.000 2.201 60 c HN 1.094 nan 8.230 nan 0.000 0.475 61 S N 4.688 120.508 115.700 0.201 0.000 2.587 61 S HA 0.120 4.584 4.470 -0.010 0.000 0.260 61 S C 1.240 175.870 174.600 0.051 0.000 1.353 61 S CA 0.166 58.459 58.200 0.155 0.000 0.995 61 S CB 0.539 63.871 63.200 0.219 0.000 0.912 61 S HN 0.922 nan 8.310 nan 0.000 0.568 62 K N -0.220 120.112 120.400 -0.114 0.000 2.362 62 K HA -0.083 4.231 4.320 -0.010 0.000 0.200 62 K C 0.663 177.079 176.600 -0.307 0.000 1.046 62 K CA 1.331 57.456 56.287 -0.269 0.000 0.952 62 K CB -0.543 31.686 32.500 -0.452 0.000 0.753 62 K HN 0.724 nan 8.250 nan 0.000 0.466 63 Y N 0.719 121.097 120.300 0.130 0.000 2.466 63 Y HA 0.271 4.816 4.550 -0.009 0.000 0.272 63 Y C 1.293 177.329 175.900 0.227 0.000 1.169 63 Y CA 0.029 58.252 58.100 0.204 0.000 1.285 63 Y CB 0.617 39.237 38.460 0.268 0.000 1.078 63 Y HN 0.322 nan 8.280 nan 0.000 0.523 64 G N -1.127 107.813 108.800 0.234 0.000 2.137 64 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.237 64 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.237 64 G C -0.493 174.313 174.900 -0.157 0.000 1.002 64 G CA -0.321 44.828 45.100 0.080 0.000 0.702 64 G HN 0.323 nan 8.290 nan 0.000 0.515 65 W N -0.827 120.557 121.300 0.140 0.000 2.689 65 W HA 0.665 5.319 4.660 -0.010 0.000 0.340 65 W C 0.560 177.208 176.519 0.215 0.000 1.060 65 W CA -1.083 56.355 57.345 0.155 0.000 1.218 65 W CB 1.265 30.847 29.460 0.204 0.000 1.410 65 W HN 0.232 nan 8.180 nan 0.000 0.528 66 c N 2.549 121.397 118.600 0.413 0.000 2.452 66 c HA 0.939 5.503 4.570 -0.010 0.000 0.379 66 c C 0.826 174.971 174.090 0.092 0.000 1.275 66 c CA 0.032 56.489 56.329 0.213 0.000 2.056 66 c CB -0.256 42.299 42.510 0.076 0.000 2.506 66 c HN 0.820 nan 8.230 nan 0.000 0.560 67 G N 1.127 109.781 108.800 -0.243 0.000 2.441 67 G HA2 0.467 4.421 3.960 -0.010 0.000 0.294 67 G HA3 0.467 4.421 3.960 -0.010 0.000 0.294 67 G C -1.136 173.462 174.900 -0.503 0.000 1.393 67 G CA -0.233 44.442 45.100 -0.708 0.000 0.796 67 G HN 0.484 nan 8.290 nan 0.000 0.494 68 Y N 0.436 120.626 120.300 -0.185 0.000 2.426 68 Y HA 0.338 4.882 4.550 -0.010 0.000 0.249 68 Y C 2.078 178.004 175.900 0.044 0.000 1.103 68 Y CA -0.009 58.079 58.100 -0.019 0.000 1.256 68 Y CB 0.470 38.930 38.460 0.000 0.000 1.208 68 Y HN 0.605 nan 8.280 nan 0.000 0.519 69 S N 0.362 116.194 115.700 0.220 0.000 2.580 69 S HA -0.041 4.423 4.470 -0.010 0.000 0.266 69 S C 0.934 175.682 174.600 0.247 0.000 1.354 69 S CA -0.227 58.126 58.200 0.254 0.000 1.008 69 S CB 0.730 64.116 63.200 0.311 0.000 0.898 69 S HN 0.226 nan 8.310 nan 0.000 0.555 70 D N 0.791 121.290 120.400 0.164 0.000 2.221 70 D HA -0.084 4.550 4.640 -0.010 0.000 0.204 70 D C 1.173 177.545 176.300 0.121 0.000 0.982 70 D CA 1.198 55.272 54.000 0.123 0.000 0.857 70 D CB -0.365 40.485 40.800 0.083 0.000 0.934 70 D HN 0.618 nan 8.370 nan 0.000 0.475 71 D N -0.342 120.133 120.400 0.124 0.000 2.224 71 D HA -0.091 4.543 4.640 -0.010 0.000 0.205 71 D C 1.617 177.930 176.300 0.021 0.000 0.965 71 D CA 0.852 54.882 54.000 0.051 0.000 0.852 71 D CB -0.132 40.653 40.800 -0.024 0.000 0.947 71 D HN 0.420 nan 8.370 nan 0.000 0.494 72 H N -1.483 117.654 119.070 0.112 0.000 2.520 72 H HA 0.166 4.716 4.556 -0.010 0.000 0.279 72 H C 1.795 177.177 175.328 0.089 0.000 0.990 72 H CA 0.543 56.662 56.048 0.119 0.000 1.288 72 H CB 0.219 30.045 29.762 0.108 0.000 1.446 72 H HN 0.127 nan 8.280 nan 0.000 0.538 73 c N 0.475 119.197 118.600 0.204 0.000 2.912 73 c HA 0.200 4.764 4.570 -0.010 0.000 0.274 73 c C 0.457 174.600 174.090 0.089 0.000 1.248 73 c CA -0.297 56.114 56.329 0.136 0.000 1.694 73 c CB 0.232 42.825 42.510 0.138 0.000 2.024 73 c HN 0.383 nan 8.230 nan 0.000 0.605 74 E N 1.373 121.621 120.200 0.080 0.000 2.221 74 E HA 0.294 4.638 4.350 -0.010 0.000 0.268 74 E C -1.161 175.459 176.600 0.034 0.000 0.933 74 E CA -0.205 56.227 56.400 0.053 0.000 0.809 74 E CB 0.988 30.720 29.700 0.053 0.000 1.190 74 E HN 0.137 nan 8.360 nan 0.000 0.406 75 D N 0.783 121.194 120.400 0.019 0.000 4.075 75 D HA -0.150 4.484 4.640 -0.010 0.000 0.228 75 D C 0.847 177.130 176.300 -0.028 0.000 1.057 75 D CA 1.802 55.803 54.000 0.001 0.000 1.199 75 D CB -0.882 39.922 40.800 0.008 0.000 0.777 75 D HN 0.888 nan 8.370 nan 0.000 0.388 76 G N 1.141 109.920 108.800 -0.034 0.000 2.179 76 G HA2 -0.359 3.595 3.960 -0.010 0.000 0.260 76 G HA3 -0.359 3.595 3.960 -0.010 0.000 0.260 76 G C 0.850 175.721 174.900 -0.048 0.000 0.977 76 G CA 0.325 45.387 45.100 -0.063 0.000 0.641 76 G HN 1.230 nan 8.290 nan 0.000 0.533 77 c N 1.095 119.688 118.600 -0.012 0.000 2.596 77 c HA 0.431 4.995 4.570 -0.010 0.000 0.414 77 c C 2.042 176.137 174.090 0.008 0.000 1.396 77 c CA 0.969 57.307 56.329 0.015 0.000 1.698 77 c CB 0.073 42.609 42.510 0.043 0.000 2.572 77 c HN 0.634 nan 8.230 nan 0.000 0.604 78 Q N 2.988 122.795 119.800 0.012 0.000 2.269 78 Q HA 0.119 4.453 4.340 -0.010 0.000 0.201 78 Q C 0.680 176.686 176.000 0.010 0.000 0.946 78 Q CA 0.969 56.776 55.803 0.008 0.000 0.877 78 Q CB 0.099 28.843 28.738 0.010 0.000 0.963 78 Q HN 0.943 nan 8.270 nan 0.000 0.472 79 S N -1.462 114.247 115.700 0.016 0.000 2.597 79 S HA 0.157 4.621 4.470 -0.010 0.000 0.274 79 S C -1.014 173.597 174.600 0.017 0.000 1.132 79 S CA -1.020 57.186 58.200 0.012 0.000 0.835 79 S CB 1.141 64.342 63.200 0.001 0.000 1.092 79 S HN 0.243 nan 8.310 nan 0.000 0.457 80 Q N -0.445 119.364 119.800 0.016 0.000 2.435 80 Q HA -0.213 4.122 4.340 -0.010 0.000 0.312 80 Q C 0.513 176.539 176.000 0.044 0.000 1.333 80 Q CA 0.787 56.605 55.803 0.025 0.000 0.883 80 Q CB -2.572 26.174 28.738 0.013 0.000 1.170 80 Q HN 0.785 nan 8.270 nan 0.000 0.443 81 c N 0.113 118.739 118.600 0.044 0.000 2.539 81 c HA 0.004 4.568 4.570 -0.010 0.000 0.268 81 c C 1.226 175.353 174.090 0.061 0.000 1.395 81 c CA 0.552 56.915 56.329 0.057 0.000 1.757 81 c CB -0.872 41.665 42.510 0.046 0.000 1.851 81 c HN 0.683 nan 8.230 nan 0.000 0.545 82 D N 0.000 120.431 120.400 0.052 0.000 6.856 82 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 82 D CA 0.000 54.030 54.000 0.049 0.000 0.868 82 D CB 0.000 40.822 40.800 0.036 0.000 0.688 82 D HN 0.000 nan 8.370 nan 0.000 0.683