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 1na3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNSAEAWYNL GNAYYKQGDY DEAIEYYQKA LELDPNNAEA WYNLGNAYYK DATA SEQUENCE QGDYDEAIEY YQKALELDPN NAEAKQNLGN AKQKQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.937 174.900 0.062 0.000 0.946 1 G CA 0.000 45.131 45.100 0.051 0.000 0.502 2 N N 0.108 118.838 118.700 0.050 0.000 2.000 2 N HA -0.171 4.574 4.740 0.008 0.000 0.198 2 N C 2.411 177.949 175.510 0.047 0.000 1.057 2 N CA 2.695 55.768 53.050 0.039 0.000 0.858 2 N CB -0.327 38.175 38.487 0.025 0.000 1.057 2 N HN 0.456 nan 8.380 nan 0.000 0.423 3 S N -0.566 115.177 115.700 0.071 0.000 2.368 3 S HA -0.017 4.458 4.470 0.008 0.000 0.225 3 S C 1.975 176.712 174.600 0.228 0.000 1.030 3 S CA 1.560 59.826 58.200 0.111 0.000 0.999 3 S CB -0.687 62.625 63.200 0.186 0.000 0.844 3 S HN 0.522 nan 8.310 nan 0.000 0.459 4 A N 1.146 124.094 122.820 0.214 0.000 1.883 4 A HA -0.123 4.202 4.320 0.008 0.000 0.217 4 A C 2.014 179.747 177.584 0.248 0.000 1.186 4 A CA 1.752 53.931 52.037 0.237 0.000 0.624 4 A CB -0.811 18.264 19.000 0.125 0.000 0.822 4 A HN 0.708 nan 8.150 nan 0.000 0.444 5 E N -0.428 119.881 120.200 0.181 0.000 2.110 5 E HA -0.113 4.241 4.350 0.008 0.000 0.193 5 E C 2.301 179.018 176.600 0.195 0.000 0.988 5 E CA 0.898 57.428 56.400 0.216 0.000 0.804 5 E CB -0.266 29.522 29.700 0.147 0.000 0.745 5 E HN 0.628 nan 8.360 nan 0.000 0.458 6 A N 0.519 123.386 122.820 0.079 0.000 1.930 6 A HA -0.158 4.166 4.320 0.008 0.000 0.217 6 A C 1.727 179.266 177.584 -0.075 0.000 1.175 6 A CA 0.937 52.941 52.037 -0.055 0.000 0.627 6 A CB -0.931 17.961 19.000 -0.180 0.000 0.815 6 A HN 0.342 nan 8.150 nan 0.000 0.443 7 W N -1.616 119.706 121.300 0.036 0.000 2.358 7 W HA -0.170 4.494 4.660 0.008 0.000 0.303 7 W C 2.156 178.744 176.519 0.115 0.000 1.208 7 W CA 1.274 58.637 57.345 0.030 0.000 1.274 7 W CB -0.547 28.940 29.460 0.045 0.000 1.138 7 W HN 0.542 nan 8.180 nan 0.000 0.515 8 Y N 1.630 122.103 120.300 0.288 0.000 2.128 8 Y HA -0.282 4.273 4.550 0.008 0.000 0.284 8 Y C 1.818 177.856 175.900 0.230 0.000 1.154 8 Y CA 2.241 60.510 58.100 0.281 0.000 1.149 8 Y CB -1.160 37.421 38.460 0.201 0.000 0.976 8 Y HN 0.007 nan 8.280 nan 0.000 0.505 9 N N -0.216 118.437 118.700 -0.077 0.000 2.223 9 N HA -0.192 4.553 4.740 0.008 0.000 0.185 9 N C 1.699 177.149 175.510 -0.099 0.000 1.016 9 N CA 0.970 53.907 53.050 -0.188 0.000 0.863 9 N CB -0.272 38.160 38.487 -0.091 0.000 0.983 9 N HN 0.305 nan 8.380 nan 0.000 0.429 10 L N 1.073 122.271 121.223 -0.042 0.000 2.046 10 L HA -0.006 4.339 4.340 0.008 0.000 0.208 10 L C 2.231 179.178 176.870 0.129 0.000 1.077 10 L CA 1.549 56.392 54.840 0.005 0.000 0.747 10 L CB -0.993 40.974 42.059 -0.153 0.000 0.896 10 L HN 0.095 nan 8.230 nan 0.000 0.432 11 G N -0.972 107.832 108.800 0.007 0.000 2.440 11 G HA2 -0.324 3.640 3.960 0.008 0.000 0.218 11 G HA3 -0.324 3.640 3.960 0.008 0.000 0.218 11 G C 1.410 176.136 174.900 -0.290 0.000 1.154 11 G CA 1.052 45.908 45.100 -0.407 0.000 0.767 11 G HN 0.580 nan 8.290 nan 0.000 0.552 12 N N 0.815 119.460 118.700 -0.090 0.000 2.104 12 N HA -0.086 4.659 4.740 0.008 0.000 0.190 12 N C 2.548 178.106 175.510 0.081 0.000 1.024 12 N CA 0.877 53.954 53.050 0.044 0.000 0.853 12 N CB -0.163 38.251 38.487 -0.121 0.000 1.008 12 N HN 0.368 nan 8.380 nan 0.000 0.424 13 A N 0.395 123.231 122.820 0.028 0.000 1.933 13 A HA -0.142 4.183 4.320 0.008 0.000 0.218 13 A C 1.663 179.190 177.584 -0.095 0.000 1.175 13 A CA 1.161 53.175 52.037 -0.038 0.000 0.628 13 A CB -0.758 18.192 19.000 -0.083 0.000 0.814 13 A HN 0.330 nan 8.150 nan 0.000 0.444 14 Y N -2.279 118.028 120.300 0.011 0.000 2.263 14 Y HA -0.147 4.408 4.550 0.008 0.000 0.292 14 Y C 2.257 178.130 175.900 -0.045 0.000 1.130 14 Y CA 1.424 59.515 58.100 -0.016 0.000 1.179 14 Y CB -0.685 37.785 38.460 0.017 0.000 0.998 14 Y HN 0.495 nan 8.280 nan 0.000 0.532 15 Y N 1.118 121.454 120.300 0.059 0.000 2.128 15 Y HA -0.316 4.239 4.550 0.008 0.000 0.284 15 Y C 2.102 178.030 175.900 0.047 0.000 1.154 15 Y CA 1.902 60.076 58.100 0.124 0.000 1.149 15 Y CB -0.171 38.451 38.460 0.270 0.000 0.976 15 Y HN -0.038 nan 8.280 nan 0.000 0.505 16 K N -0.167 120.378 120.400 0.242 0.000 2.283 16 K HA -0.157 4.168 4.320 0.008 0.000 0.202 16 K C 1.839 178.412 176.600 -0.045 0.000 1.048 16 K CA 1.336 57.699 56.287 0.127 0.000 0.948 16 K CB -0.086 32.472 32.500 0.096 0.000 0.742 16 K HN 0.517 nan 8.250 nan 0.000 0.458 17 Q N -0.559 119.157 119.800 -0.140 0.000 2.472 17 Q HA 0.021 4.366 4.340 0.008 0.000 0.208 17 Q C 0.747 176.581 176.000 -0.278 0.000 0.958 17 Q CA 0.587 56.270 55.803 -0.201 0.000 0.932 17 Q CB 0.509 29.093 28.738 -0.256 0.000 1.007 17 Q HN 0.487 nan 8.270 nan 0.000 0.508 18 G N 1.748 110.270 108.800 -0.463 0.000 2.147 18 G HA2 -0.191 3.773 3.960 0.008 0.000 0.244 18 G HA3 -0.191 3.773 3.960 0.008 0.000 0.244 18 G C -0.626 173.671 174.900 -1.005 0.000 1.005 18 G CA 0.149 44.732 45.100 -0.862 0.000 0.713 18 G HN 0.261 nan 8.290 nan 0.000 0.515 19 D N -0.091 119.902 120.400 -0.677 0.000 2.638 19 D HA 0.418 5.062 4.640 0.008 0.000 0.245 19 D C 1.177 177.293 176.300 -0.306 0.000 1.176 19 D CA -0.528 53.263 54.000 -0.348 0.000 0.996 19 D CB -0.145 40.647 40.800 -0.013 0.000 1.012 19 D HN 0.468 nan 8.370 nan 0.000 0.515 20 Y N 0.064 120.302 120.300 -0.103 0.000 2.293 20 Y HA -0.141 4.414 4.550 0.007 0.000 0.291 20 Y C 1.987 177.789 175.900 -0.163 0.000 1.137 20 Y CA 0.383 58.409 58.100 -0.124 0.000 1.202 20 Y CB 0.230 38.606 38.460 -0.140 0.000 0.990 20 Y HN 0.103 nan 8.280 nan 0.000 0.537 21 D N 0.436 120.801 120.400 -0.059 0.000 2.097 21 D HA -0.151 4.494 4.640 0.008 0.000 0.195 21 D C 1.874 178.017 176.300 -0.262 0.000 0.989 21 D CA 1.459 55.373 54.000 -0.144 0.000 0.827 21 D CB -0.159 40.571 40.800 -0.117 0.000 0.966 21 D HN 0.352 nan 8.370 nan 0.000 0.456 22 E N 0.631 120.645 120.200 -0.310 0.000 2.072 22 E HA -0.055 4.300 4.350 0.008 0.000 0.191 22 E C 2.024 178.165 176.600 -0.765 0.000 0.985 22 E CA 1.109 57.125 56.400 -0.640 0.000 0.801 22 E CB -0.358 28.984 29.700 -0.597 0.000 0.750 22 E HN 0.225 nan 8.360 nan 0.000 0.452 23 A N 0.780 123.400 122.820 -0.333 0.000 1.883 23 A HA -0.222 4.102 4.320 0.008 0.000 0.217 23 A C 2.273 179.636 177.584 -0.368 0.000 1.186 23 A CA 1.525 53.381 52.037 -0.301 0.000 0.624 23 A CB -0.810 18.192 19.000 0.003 0.000 0.822 23 A HN 0.222 nan 8.150 nan 0.000 0.444 24 I N -0.736 119.717 120.570 -0.194 0.000 2.208 24 I HA -0.290 3.885 4.170 0.008 0.000 0.245 24 I C 2.572 178.581 176.117 -0.181 0.000 1.097 24 I CA 1.895 63.121 61.300 -0.123 0.000 1.363 24 I CB -0.359 37.477 38.000 -0.273 0.000 1.051 24 I HN 0.569 nan 8.210 nan 0.000 0.413 25 E N 0.668 120.656 120.200 -0.354 0.000 2.085 25 E HA -0.253 4.102 4.350 0.008 0.000 0.194 25 E C 2.209 178.670 176.600 -0.231 0.000 0.994 25 E CA 1.718 57.906 56.400 -0.353 0.000 0.801 25 E CB -0.201 29.174 29.700 -0.541 0.000 0.743 25 E HN 0.588 nan 8.360 nan 0.000 0.453 26 Y N -1.541 118.665 120.300 -0.157 0.000 2.286 26 Y HA -0.139 4.415 4.550 0.007 0.000 0.293 26 Y C 2.085 177.976 175.900 -0.016 0.000 1.124 26 Y CA 0.599 58.660 58.100 -0.065 0.000 1.178 26 Y CB -0.192 38.269 38.460 0.002 0.000 1.010 26 Y HN 0.117 nan 8.280 nan 0.000 0.536 27 Y N 0.559 120.925 120.300 0.111 0.000 2.224 27 Y HA -0.298 4.256 4.550 0.007 0.000 0.289 27 Y C 2.506 178.320 175.900 -0.143 0.000 1.146 27 Y CA 0.893 59.007 58.100 0.024 0.000 1.182 27 Y CB -0.229 38.221 38.460 -0.017 0.000 0.983 27 Y HN 0.194 nan 8.280 nan 0.000 0.524 28 Q N 0.104 119.895 119.800 -0.015 0.000 2.084 28 Q HA -0.233 4.112 4.340 0.008 0.000 0.202 28 Q C 2.146 178.030 176.000 -0.193 0.000 0.978 28 Q CA 1.574 57.293 55.803 -0.141 0.000 0.844 28 Q CB -0.121 28.551 28.738 -0.110 0.000 0.898 28 Q HN 0.144 nan 8.270 nan 0.000 0.426 29 K N 0.963 121.215 120.400 -0.246 0.000 2.057 29 K HA -0.109 4.215 4.320 0.008 0.000 0.207 29 K C 1.808 178.209 176.600 -0.332 0.000 1.049 29 K CA 1.469 57.480 56.287 -0.459 0.000 0.931 29 K CB -0.541 31.357 32.500 -1.003 0.000 0.714 29 K HN 0.180 nan 8.250 nan 0.000 0.440 30 A N 0.613 123.371 122.820 -0.103 0.000 1.908 30 A HA -0.139 4.186 4.320 0.008 0.000 0.218 30 A C 2.237 179.769 177.584 -0.088 0.000 1.181 30 A CA 1.831 53.900 52.037 0.053 0.000 0.627 30 A CB -0.735 18.407 19.000 0.236 0.000 0.818 30 A HN 0.338 nan 8.150 nan 0.000 0.445 31 L N -1.006 120.086 121.223 -0.218 0.000 2.240 31 L HA -0.120 4.225 4.340 0.008 0.000 0.211 31 L C 2.478 179.228 176.870 -0.200 0.000 1.106 31 L CA 1.007 55.631 54.840 -0.359 0.000 0.793 31 L CB -0.455 41.134 42.059 -0.783 0.000 0.927 31 L HN 0.467 nan 8.230 nan 0.000 0.446 32 E N 0.311 120.415 120.200 -0.160 0.000 2.077 32 E HA -0.217 4.138 4.350 0.008 0.000 0.193 32 E C 2.259 178.825 176.600 -0.056 0.000 0.989 32 E CA 1.148 57.491 56.400 -0.094 0.000 0.800 32 E CB -0.071 29.556 29.700 -0.121 0.000 0.746 32 E HN 0.464 nan 8.360 nan 0.000 0.452 33 L N 0.088 121.276 121.223 -0.059 0.000 2.179 33 L HA -0.025 4.320 4.340 0.008 0.000 0.208 33 L C 0.649 177.524 176.870 0.009 0.000 1.096 33 L CA 0.487 55.324 54.840 -0.006 0.000 0.779 33 L CB 0.365 42.445 42.059 0.036 0.000 0.922 33 L HN 0.027 nan 8.230 nan 0.000 0.443 34 D N -0.853 119.540 120.400 -0.013 0.000 2.381 34 D HA 0.136 4.781 4.640 0.008 0.000 0.245 34 D C -2.066 174.223 176.300 -0.019 0.000 1.297 34 D CA -1.584 52.416 54.000 -0.001 0.000 0.931 34 D CB 1.189 41.990 40.800 0.001 0.000 1.334 34 D HN -0.172 nan 8.370 nan 0.000 0.535 35 P HA 0.035 nan 4.420 nan 0.000 0.242 35 P C 0.385 177.873 177.300 0.314 0.000 1.197 35 P CA 0.215 63.420 63.100 0.175 0.000 0.765 35 P CB 0.403 32.250 31.700 0.245 0.000 0.936 36 N N -0.053 118.744 118.700 0.162 0.000 2.322 36 N HA -0.014 4.731 4.740 0.008 0.000 0.194 36 N C 0.451 176.034 175.510 0.122 0.000 1.126 36 N CA 0.200 53.344 53.050 0.156 0.000 0.845 36 N CB -0.546 37.994 38.487 0.088 0.000 0.976 36 N HN 0.072 nan 8.380 nan 0.000 0.475 37 N N 1.510 120.240 118.700 0.051 0.000 2.508 37 N HA 0.137 4.882 4.740 0.008 0.000 0.253 37 N C 0.865 176.393 175.510 0.031 0.000 1.145 37 N CA -0.141 52.870 53.050 -0.066 0.000 0.973 37 N CB 0.622 38.955 38.487 -0.256 0.000 1.305 37 N HN 0.068 nan 8.380 nan 0.000 0.506 38 A N 3.003 125.900 122.820 0.129 0.000 1.940 38 A HA -0.170 4.155 4.320 0.008 0.000 0.219 38 A C 1.936 179.626 177.584 0.178 0.000 1.176 38 A CA 1.402 53.577 52.037 0.230 0.000 0.631 38 A CB -0.352 18.727 19.000 0.131 0.000 0.814 38 A HN 0.632 nan 8.150 nan 0.000 0.446 39 E N -0.099 120.120 120.200 0.033 0.000 2.204 39 E HA -0.003 4.351 4.350 0.008 0.000 0.194 39 E C 1.999 178.595 176.600 -0.007 0.000 0.989 39 E CA 1.174 57.624 56.400 0.084 0.000 0.824 39 E CB -0.360 29.381 29.700 0.068 0.000 0.756 39 E HN 0.524 nan 8.360 nan 0.000 0.477 40 A N -0.478 122.145 122.820 -0.328 0.000 1.898 40 A HA -0.135 4.190 4.320 0.008 0.000 0.216 40 A C 1.971 179.363 177.584 -0.321 0.000 1.181 40 A CA 1.240 53.027 52.037 -0.416 0.000 0.620 40 A CB -1.097 17.580 19.000 -0.539 0.000 0.819 40 A HN 0.459 nan 8.150 nan 0.000 0.442 41 W N -1.363 119.868 121.300 -0.115 0.000 2.338 41 W HA -0.214 4.448 4.660 0.004 0.000 0.304 41 W C 2.210 178.743 176.519 0.023 0.000 1.212 41 W CA 1.438 58.752 57.345 -0.052 0.000 1.264 41 W CB -0.639 28.847 29.460 0.044 0.000 1.142 41 W HN 0.569 nan 8.180 nan 0.000 0.512 42 Y N 1.626 122.061 120.300 0.224 0.000 2.145 42 Y HA -0.244 4.310 4.550 0.007 0.000 0.286 42 Y C 2.099 178.084 175.900 0.142 0.000 1.145 42 Y CA 2.029 60.281 58.100 0.253 0.000 1.148 42 Y CB -1.007 37.559 38.460 0.178 0.000 0.981 42 Y HN -0.115 nan 8.280 nan 0.000 0.507 43 N N 0.466 118.902 118.700 -0.440 0.000 2.270 43 N HA -0.141 4.604 4.740 0.008 0.000 0.181 43 N C 1.865 177.042 175.510 -0.554 0.000 1.016 43 N CA 1.241 53.887 53.050 -0.672 0.000 0.870 43 N CB -0.402 37.716 38.487 -0.616 0.000 0.979 43 N HN 0.409 nan 8.380 nan 0.000 0.431 44 L N 1.466 122.350 121.223 -0.565 0.000 2.012 44 L HA -0.037 4.307 4.340 0.008 0.000 0.210 44 L C 2.178 179.111 176.870 0.105 0.000 1.073 44 L CA 1.797 56.531 54.840 -0.177 0.000 0.748 44 L CB -1.165 40.746 42.059 -0.246 0.000 0.891 44 L HN 0.098 nan 8.230 nan 0.000 0.431 45 G N -0.821 108.002 108.800 0.039 0.000 2.476 45 G HA2 -0.362 3.603 3.960 0.008 0.000 0.218 45 G HA3 -0.362 3.603 3.960 0.008 0.000 0.218 45 G C 1.452 176.313 174.900 -0.064 0.000 1.164 45 G CA 1.155 46.150 45.100 -0.175 0.000 0.768 45 G HN 0.606 nan 8.290 nan 0.000 0.560 46 N N 0.781 119.500 118.700 0.032 0.000 2.104 46 N HA -0.080 4.664 4.740 0.008 0.000 0.190 46 N C 2.600 178.281 175.510 0.286 0.000 1.024 46 N CA 0.777 53.935 53.050 0.181 0.000 0.853 46 N CB -0.163 38.292 38.487 -0.054 0.000 1.008 46 N HN 0.372 nan 8.380 nan 0.000 0.424 47 A N 0.631 123.632 122.820 0.301 0.000 1.902 47 A HA -0.170 4.155 4.320 0.008 0.000 0.217 47 A C 1.757 179.329 177.584 -0.021 0.000 1.181 47 A CA 1.201 53.363 52.037 0.209 0.000 0.623 47 A CB -0.933 18.256 19.000 0.315 0.000 0.818 47 A HN 0.364 nan 8.150 nan 0.000 0.443 48 Y N -2.388 117.963 120.300 0.085 0.000 2.200 48 Y HA -0.233 4.321 4.550 0.007 0.000 0.290 48 Y C 2.324 178.191 175.900 -0.055 0.000 1.137 48 Y CA 1.819 59.931 58.100 0.020 0.000 1.163 48 Y CB -0.492 38.011 38.460 0.071 0.000 0.988 48 Y HN 0.486 nan 8.280 nan 0.000 0.518 49 Y N 1.225 121.576 120.300 0.085 0.000 2.114 49 Y HA -0.332 4.222 4.550 0.007 0.000 0.282 49 Y C 2.226 178.098 175.900 -0.047 0.000 1.165 49 Y CA 1.686 59.845 58.100 0.099 0.000 1.148 49 Y CB -0.078 38.557 38.460 0.291 0.000 0.972 49 Y HN -0.118 nan 8.280 nan 0.000 0.504 50 K N 0.159 120.600 120.400 0.068 0.000 2.209 50 K HA -0.163 4.161 4.320 0.008 0.000 0.204 50 K C 1.662 178.113 176.600 -0.248 0.000 1.048 50 K CA 1.408 57.561 56.287 -0.224 0.000 0.940 50 K CB -0.300 31.595 32.500 -1.009 0.000 0.729 50 K HN 0.597 nan 8.250 nan 0.000 0.451 51 Q N -0.549 119.116 119.800 -0.225 0.000 2.444 51 Q HA 0.050 4.394 4.340 0.008 0.000 0.206 51 Q C 0.635 176.492 176.000 -0.239 0.000 0.948 51 Q CA 0.539 56.250 55.803 -0.154 0.000 0.946 51 Q CB 0.472 29.152 28.738 -0.097 0.000 1.027 51 Q HN 0.485 nan 8.270 nan 0.000 0.513 52 G N 2.019 110.536 108.800 -0.472 0.000 2.143 52 G HA2 -0.185 3.779 3.960 0.008 0.000 0.248 52 G HA3 -0.185 3.779 3.960 0.008 0.000 0.248 52 G C -0.461 173.872 174.900 -0.945 0.000 0.991 52 G CA 0.106 44.664 45.100 -0.904 0.000 0.689 52 G HN 0.275 nan 8.290 nan 0.000 0.522 53 D N 0.051 120.116 120.400 -0.558 0.000 2.564 53 D HA 0.402 5.047 4.640 0.008 0.000 0.226 53 D C 1.104 177.259 176.300 -0.243 0.000 1.149 53 D CA -0.417 53.427 54.000 -0.260 0.000 0.994 53 D CB -0.154 40.688 40.800 0.070 0.000 1.029 53 D HN 0.490 nan 8.370 nan 0.000 0.517 54 Y N 0.145 120.407 120.300 -0.064 0.000 2.314 54 Y HA -0.125 4.430 4.550 0.008 0.000 0.293 54 Y C 1.963 177.822 175.900 -0.068 0.000 1.129 54 Y CA 0.286 58.344 58.100 -0.070 0.000 1.201 54 Y CB 0.330 38.733 38.460 -0.095 0.000 0.999 54 Y HN 0.103 nan 8.280 nan 0.000 0.541 55 D N 0.446 120.861 120.400 0.025 0.000 2.117 55 D HA -0.152 4.492 4.640 0.008 0.000 0.197 55 D C 1.819 178.003 176.300 -0.194 0.000 0.987 55 D CA 1.429 55.392 54.000 -0.062 0.000 0.829 55 D CB -0.125 40.628 40.800 -0.078 0.000 0.961 55 D HN 0.375 nan 8.370 nan 0.000 0.460 56 E N 0.637 120.662 120.200 -0.291 0.000 2.047 56 E HA -0.036 4.319 4.350 0.008 0.000 0.191 56 E C 2.056 178.351 176.600 -0.509 0.000 0.987 56 E CA 1.087 57.131 56.400 -0.595 0.000 0.799 56 E CB -0.330 28.840 29.700 -0.883 0.000 0.752 56 E HN 0.209 nan 8.360 nan 0.000 0.449 57 A N 0.861 123.561 122.820 -0.200 0.000 1.892 57 A HA -0.246 4.079 4.320 0.008 0.000 0.218 57 A C 2.275 179.682 177.584 -0.295 0.000 1.188 57 A CA 1.653 53.573 52.037 -0.196 0.000 0.631 57 A CB -0.882 18.179 19.000 0.102 0.000 0.822 57 A HN 0.219 nan 8.150 nan 0.000 0.447 58 I N -0.581 119.962 120.570 -0.046 0.000 2.163 58 I HA -0.285 3.890 4.170 0.008 0.000 0.243 58 I C 2.610 178.685 176.117 -0.070 0.000 1.085 58 I CA 1.769 63.101 61.300 0.053 0.000 1.347 58 I CB -0.441 37.590 38.000 0.051 0.000 1.044 58 I HN 0.427 nan 8.210 nan 0.000 0.408 59 E N -0.006 120.031 120.200 -0.272 0.000 2.085 59 E HA -0.236 4.119 4.350 0.008 0.000 0.194 59 E C 2.220 178.665 176.600 -0.258 0.000 0.994 59 E CA 1.643 57.835 56.400 -0.347 0.000 0.801 59 E CB -0.184 29.172 29.700 -0.575 0.000 0.743 59 E HN 0.612 nan 8.360 nan 0.000 0.453 60 Y N -0.890 119.369 120.300 -0.067 0.000 2.263 60 Y HA -0.164 4.390 4.550 0.007 0.000 0.292 60 Y C 2.096 178.058 175.900 0.102 0.000 1.130 60 Y CA 0.544 58.665 58.100 0.035 0.000 1.179 60 Y CB -0.226 38.295 38.460 0.102 0.000 0.998 60 Y HN 0.123 nan 8.280 nan 0.000 0.532 61 Y N 0.298 120.744 120.300 0.243 0.000 2.181 61 Y HA -0.308 4.247 4.550 0.008 0.000 0.288 61 Y C 2.483 178.435 175.900 0.087 0.000 1.146 61 Y CA 0.876 59.093 58.100 0.195 0.000 1.164 61 Y CB -0.283 38.285 38.460 0.179 0.000 0.982 61 Y HN 0.174 nan 8.280 nan 0.000 0.515 62 Q N 0.109 120.013 119.800 0.174 0.000 2.124 62 Q HA -0.218 4.127 4.340 0.008 0.000 0.202 62 Q C 2.124 178.100 176.000 -0.040 0.000 0.977 62 Q CA 1.468 57.298 55.803 0.046 0.000 0.850 62 Q CB -0.109 28.624 28.738 -0.009 0.000 0.901 62 Q HN 0.142 nan 8.270 nan 0.000 0.429 63 K N 0.992 121.320 120.400 -0.121 0.000 2.057 63 K HA -0.083 4.242 4.320 0.008 0.000 0.206 63 K C 1.809 178.256 176.600 -0.254 0.000 1.050 63 K CA 1.427 57.496 56.287 -0.362 0.000 0.935 63 K CB -0.516 31.475 32.500 -0.849 0.000 0.715 63 K HN 0.168 nan 8.250 nan 0.000 0.439 64 A N 0.609 123.424 122.820 -0.008 0.000 1.908 64 A HA -0.123 4.202 4.320 0.008 0.000 0.218 64 A C 2.218 179.837 177.584 0.059 0.000 1.181 64 A CA 1.737 53.859 52.037 0.141 0.000 0.627 64 A CB -0.713 18.489 19.000 0.338 0.000 0.818 64 A HN 0.331 nan 8.150 nan 0.000 0.445 65 L N -0.853 120.395 121.223 0.042 0.000 2.217 65 L HA -0.123 4.221 4.340 0.008 0.000 0.211 65 L C 2.572 179.430 176.870 -0.020 0.000 1.107 65 L CA 1.332 56.176 54.840 0.007 0.000 0.783 65 L CB -0.354 41.712 42.059 0.012 0.000 0.919 65 L HN 0.608 nan 8.230 nan 0.000 0.442 66 E N 0.868 121.041 120.200 -0.045 0.000 2.077 66 E HA -0.215 4.139 4.350 0.008 0.000 0.193 66 E C 2.239 178.814 176.600 -0.041 0.000 0.989 66 E CA 1.191 57.556 56.400 -0.057 0.000 0.800 66 E CB 0.039 29.680 29.700 -0.097 0.000 0.746 66 E HN 0.498 nan 8.360 nan 0.000 0.452 67 L N -0.020 121.182 121.223 -0.036 0.000 2.179 67 L HA -0.005 4.340 4.340 0.008 0.000 0.208 67 L C 0.837 177.711 176.870 0.007 0.000 1.096 67 L CA 0.603 55.442 54.840 -0.002 0.000 0.779 67 L CB 0.309 42.389 42.059 0.035 0.000 0.922 67 L HN 0.046 nan 8.230 nan 0.000 0.443 68 D N -1.325 119.078 120.400 0.004 0.000 2.517 68 D HA 0.179 4.823 4.640 0.008 0.000 0.263 68 D C -1.966 174.322 176.300 -0.020 0.000 1.233 68 D CA -1.763 52.234 54.000 -0.005 0.000 0.849 68 D CB 1.012 41.812 40.800 0.001 0.000 1.261 68 D HN -0.193 nan 8.370 nan 0.000 0.516 69 P HA -0.067 nan 4.420 nan 0.000 0.219 69 P C 0.660 177.936 177.300 -0.039 0.000 1.146 69 P CA 0.778 63.862 63.100 -0.027 0.000 0.808 69 P CB 0.288 31.974 31.700 -0.023 0.000 0.779 70 N N -1.040 117.636 118.700 -0.041 0.000 2.314 70 N HA -0.019 4.726 4.740 0.008 0.000 0.200 70 N C 0.347 175.812 175.510 -0.075 0.000 1.135 70 N CA 0.160 53.180 53.050 -0.050 0.000 0.835 70 N CB -0.710 37.755 38.487 -0.038 0.000 0.989 70 N HN 0.089 nan 8.380 nan 0.000 0.478 71 N N 1.636 120.279 118.700 -0.096 0.000 2.406 71 N HA 0.077 4.821 4.740 0.008 0.000 0.269 71 N C 0.839 176.234 175.510 -0.191 0.000 1.210 71 N CA -0.083 52.866 53.050 -0.168 0.000 0.966 71 N CB 0.691 39.054 38.487 -0.207 0.000 1.293 71 N HN 0.106 nan 8.380 nan 0.000 0.491 72 A N 3.911 126.631 122.820 -0.167 0.000 1.930 72 A HA -0.100 4.224 4.320 0.008 0.000 0.217 72 A C 1.882 179.360 177.584 -0.175 0.000 1.175 72 A CA 1.118 53.073 52.037 -0.138 0.000 0.627 72 A CB -0.239 18.702 19.000 -0.099 0.000 0.815 72 A HN 0.758 nan 8.150 nan 0.000 0.443 73 E N -0.152 119.901 120.200 -0.245 0.000 2.077 73 E HA -0.111 4.244 4.350 0.008 0.000 0.193 73 E C 2.317 178.743 176.600 -0.290 0.000 0.989 73 E CA 0.901 57.153 56.400 -0.247 0.000 0.800 73 E CB -0.280 29.265 29.700 -0.257 0.000 0.746 73 E HN 0.620 nan 8.360 nan 0.000 0.452 74 A N 1.722 124.278 122.820 -0.439 0.000 1.908 74 A HA -0.265 4.059 4.320 0.008 0.000 0.218 74 A C 2.066 179.490 177.584 -0.267 0.000 1.181 74 A CA 1.845 53.715 52.037 -0.279 0.000 0.627 74 A CB -0.409 18.528 19.000 -0.105 0.000 0.818 74 A HN 0.089 nan 8.150 nan 0.000 0.445 75 K N -0.520 119.773 120.400 -0.178 0.000 2.057 75 K HA -0.200 4.124 4.320 0.008 0.000 0.207 75 K C 2.259 178.784 176.600 -0.125 0.000 1.049 75 K CA 1.682 57.898 56.287 -0.118 0.000 0.931 75 K CB -0.225 32.223 32.500 -0.087 0.000 0.714 75 K HN 0.636 nan 8.250 nan 0.000 0.440 76 Q N 0.077 119.793 119.800 -0.140 0.000 2.050 76 Q HA -0.147 4.198 4.340 0.008 0.000 0.202 76 Q C 1.853 177.768 176.000 -0.141 0.000 0.980 76 Q CA 1.687 57.421 55.803 -0.114 0.000 0.840 76 Q CB -0.116 28.561 28.738 -0.102 0.000 0.898 76 Q HN 0.359 nan 8.270 nan 0.000 0.424 77 N N 0.562 119.101 118.700 -0.268 0.000 2.270 77 N HA -0.114 4.631 4.740 0.008 0.000 0.181 77 N C 1.629 177.015 175.510 -0.206 0.000 1.016 77 N CA 0.525 53.368 53.050 -0.343 0.000 0.870 77 N CB -0.244 37.883 38.487 -0.599 0.000 0.979 77 N HN 0.117 nan 8.380 nan 0.000 0.431 78 L N 0.996 122.057 121.223 -0.270 0.000 2.012 78 L HA -0.013 4.332 4.340 0.008 0.000 0.210 78 L C 2.028 178.953 176.870 0.091 0.000 1.073 78 L CA 1.949 56.834 54.840 0.074 0.000 0.748 78 L CB -1.193 40.895 42.059 0.049 0.000 0.891 78 L HN 0.165 nan 8.230 nan 0.000 0.431 79 G N -0.787 108.024 108.800 0.018 0.000 2.440 79 G HA2 -0.321 3.644 3.960 0.008 0.000 0.218 79 G HA3 -0.321 3.644 3.960 0.008 0.000 0.218 79 G C 1.447 176.369 174.900 0.037 0.000 1.154 79 G CA 0.880 45.992 45.100 0.019 0.000 0.767 79 G HN 0.474 nan 8.290 nan 0.000 0.552 80 N N 1.365 120.099 118.700 0.057 0.000 2.043 80 N HA -0.101 4.644 4.740 0.008 0.000 0.193 80 N C 2.529 178.102 175.510 0.106 0.000 1.037 80 N CA 1.506 54.614 53.050 0.096 0.000 0.851 80 N CB -0.730 37.856 38.487 0.166 0.000 1.027 80 N HN 0.306 nan 8.380 nan 0.000 0.422 81 A N 1.349 124.316 122.820 0.245 0.000 1.908 81 A HA -0.146 4.179 4.320 0.008 0.000 0.218 81 A C 2.124 179.713 177.584 0.009 0.000 1.181 81 A CA 1.473 53.606 52.037 0.160 0.000 0.627 81 A CB -0.413 18.868 19.000 0.468 0.000 0.818 81 A HN 0.278 nan 8.150 nan 0.000 0.445 82 K N -0.944 119.489 120.400 0.055 0.000 2.147 82 K HA -0.177 4.148 4.320 0.008 0.000 0.205 82 K C 2.323 178.908 176.600 -0.025 0.000 1.049 82 K CA 1.529 57.828 56.287 0.019 0.000 0.936 82 K CB -0.109 32.408 32.500 0.029 0.000 0.722 82 K HN 0.667 nan 8.250 nan 0.000 0.446 83 Q N 0.996 120.773 119.800 -0.039 0.000 2.123 83 Q HA -0.132 4.213 4.340 0.008 0.000 0.199 83 Q C 1.742 177.681 176.000 -0.101 0.000 0.966 83 Q CA 1.386 57.157 55.803 -0.053 0.000 0.845 83 Q CB 0.229 28.944 28.738 -0.039 0.000 0.907 83 Q HN 0.090 nan 8.270 nan 0.000 0.439 84 K N -0.095 120.184 120.400 -0.201 0.000 2.057 84 K HA -0.217 4.108 4.320 0.008 0.000 0.206 84 K C 2.145 178.628 176.600 -0.196 0.000 1.050 84 K CA 1.837 57.925 56.287 -0.332 0.000 0.935 84 K CB 0.134 32.090 32.500 -0.908 0.000 0.715 84 K HN 0.338 nan 8.250 nan 0.000 0.439 85 Q N -0.735 118.988 119.800 -0.128 0.000 2.089 85 Q HA 0.086 4.431 4.340 0.008 0.000 0.195 85 Q C 1.129 177.123 176.000 -0.011 0.000 0.963 85 Q CA 0.967 56.760 55.803 -0.017 0.000 0.834 85 Q CB -0.318 28.443 28.738 0.038 0.000 0.906 85 Q HN 0.120 nan 8.270 nan 0.000 0.452 86 G N 0.000 108.789 108.800 -0.019 0.000 5.446 86 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 86 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 86 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 86 G HN 0.000 nan 8.290 nan 0.000 0.925