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_B 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.932 174.900 0.054 0.000 0.946 1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 2 N N 0.895 119.620 118.700 0.041 0.000 2.023 2 N HA -0.267 4.473 4.740 -0.000 0.000 0.200 2 N C 2.562 178.093 175.510 0.035 0.000 1.048 2 N CA 2.754 55.822 53.050 0.030 0.000 0.872 2 N CB -0.533 37.962 38.487 0.014 0.000 1.070 2 N HN 0.570 nan 8.380 nan 0.000 0.441 3 S N 1.086 116.815 115.700 0.049 0.000 2.382 3 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 3 S C 2.252 176.968 174.600 0.193 0.000 1.027 3 S CA 1.003 59.242 58.200 0.064 0.000 0.991 3 S CB -0.423 62.845 63.200 0.114 0.000 0.823 3 S HN 0.450 nan 8.310 nan 0.000 0.469 4 A N 1.757 124.700 122.820 0.204 0.000 1.902 4 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 4 A C 2.187 179.916 177.584 0.242 0.000 1.181 4 A CA 1.802 53.981 52.037 0.238 0.000 0.623 4 A CB -0.881 18.197 19.000 0.130 0.000 0.818 4 A HN 0.513 nan 8.150 nan 0.000 0.443 5 E N -0.010 120.294 120.200 0.173 0.000 2.110 5 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 5 E C 2.078 178.806 176.600 0.213 0.000 0.988 5 E CA 1.371 57.897 56.400 0.210 0.000 0.804 5 E CB -0.403 29.380 29.700 0.138 0.000 0.745 5 E HN 0.505 nan 8.360 nan 0.000 0.458 6 A N -0.558 122.314 122.820 0.087 0.000 1.898 6 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 6 A C 2.059 179.608 177.584 -0.058 0.000 1.181 6 A CA 1.276 53.283 52.037 -0.050 0.000 0.620 6 A CB -1.133 17.750 19.000 -0.194 0.000 0.819 6 A HN 0.455 nan 8.150 nan 0.000 0.442 7 W N -1.466 119.859 121.300 0.042 0.000 2.358 7 W HA -0.200 4.459 4.660 -0.000 0.000 0.303 7 W C 2.178 178.768 176.519 0.120 0.000 1.208 7 W CA 1.368 58.734 57.345 0.035 0.000 1.274 7 W CB -0.581 28.914 29.460 0.057 0.000 1.138 7 W HN 0.557 nan 8.180 nan 0.000 0.515 8 Y N 1.948 122.436 120.300 0.314 0.000 2.128 8 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 8 Y C 2.090 178.154 175.900 0.273 0.000 1.154 8 Y CA 2.118 60.411 58.100 0.321 0.000 1.149 8 Y CB -1.008 37.582 38.460 0.217 0.000 0.976 8 Y HN -0.143 nan 8.280 nan 0.000 0.505 9 N N 0.427 119.084 118.700 -0.071 0.000 2.166 9 N HA -0.157 4.582 4.740 -0.000 0.000 0.186 9 N C 1.858 177.307 175.510 -0.102 0.000 1.019 9 N CA 1.330 54.269 53.050 -0.184 0.000 0.856 9 N CB -0.650 37.800 38.487 -0.062 0.000 0.993 9 N HN 0.434 nan 8.380 nan 0.000 0.426 10 L N 0.993 122.194 121.223 -0.037 0.000 2.046 10 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 10 L C 2.107 179.078 176.870 0.168 0.000 1.077 10 L CA 1.718 56.566 54.840 0.014 0.000 0.747 10 L CB -1.123 40.857 42.059 -0.132 0.000 0.896 10 L HN 0.148 nan 8.230 nan 0.000 0.432 11 G N -0.853 107.985 108.800 0.063 0.000 2.476 11 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.218 11 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.218 11 G C 1.430 176.214 174.900 -0.195 0.000 1.164 11 G CA 1.184 46.083 45.100 -0.335 0.000 0.768 11 G HN 0.590 nan 8.290 nan 0.000 0.560 12 N N 0.779 119.450 118.700 -0.049 0.000 2.166 12 N HA -0.050 4.689 4.740 -0.000 0.000 0.186 12 N C 2.582 178.140 175.510 0.080 0.000 1.019 12 N CA 0.764 53.851 53.050 0.061 0.000 0.856 12 N CB -0.163 38.257 38.487 -0.112 0.000 0.993 12 N HN 0.372 nan 8.380 nan 0.000 0.426 13 A N 0.631 123.452 122.820 0.002 0.000 1.908 13 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 13 A C 1.694 179.190 177.584 -0.147 0.000 1.181 13 A CA 1.279 53.259 52.037 -0.094 0.000 0.627 13 A CB -0.918 17.968 19.000 -0.191 0.000 0.818 13 A HN 0.355 nan 8.150 nan 0.000 0.445 14 Y N -2.423 117.886 120.300 0.015 0.000 2.263 14 Y HA -0.167 4.383 4.550 -0.000 0.000 0.292 14 Y C 2.290 178.167 175.900 -0.039 0.000 1.130 14 Y CA 1.581 59.668 58.100 -0.021 0.000 1.179 14 Y CB -0.576 37.879 38.460 -0.008 0.000 0.998 14 Y HN 0.502 nan 8.280 nan 0.000 0.532 15 Y N 1.206 121.551 120.300 0.075 0.000 2.128 15 Y HA -0.280 4.269 4.550 -0.000 0.000 0.284 15 Y C 2.151 178.095 175.900 0.073 0.000 1.154 15 Y CA 1.753 59.937 58.100 0.141 0.000 1.149 15 Y CB -0.180 38.456 38.460 0.294 0.000 0.976 15 Y HN -0.057 nan 8.280 nan 0.000 0.505 16 K N -0.209 120.345 120.400 0.257 0.000 2.209 16 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 16 K C 1.868 178.458 176.600 -0.016 0.000 1.048 16 K CA 1.707 58.083 56.287 0.147 0.000 0.940 16 K CB -0.174 32.387 32.500 0.102 0.000 0.729 16 K HN 0.533 nan 8.250 nan 0.000 0.451 17 Q N -0.785 118.958 119.800 -0.095 0.000 2.451 17 Q HA 0.027 4.366 4.340 -0.000 0.000 0.206 17 Q C 0.827 176.697 176.000 -0.215 0.000 0.947 17 Q CA 0.547 56.267 55.803 -0.139 0.000 0.937 17 Q CB 0.664 29.305 28.738 -0.162 0.000 1.025 17 Q HN 0.523 nan 8.270 nan 0.000 0.511 18 G N 1.527 110.092 108.800 -0.392 0.000 2.141 18 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 18 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 18 G C -0.247 174.086 174.900 -0.945 0.000 0.982 18 G CA 0.157 44.806 45.100 -0.751 0.000 0.662 18 G HN 0.323 nan 8.290 nan 0.000 0.527 19 D N 0.020 120.066 120.400 -0.591 0.000 2.564 19 D HA 0.444 5.084 4.640 -0.000 0.000 0.226 19 D C 1.304 177.397 176.300 -0.345 0.000 1.149 19 D CA -0.746 53.040 54.000 -0.356 0.000 0.994 19 D CB -0.328 40.442 40.800 -0.050 0.000 1.029 19 D HN 0.430 nan 8.370 nan 0.000 0.517 20 Y N 0.457 120.694 120.300 -0.106 0.000 2.293 20 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 20 Y C 2.280 178.081 175.900 -0.164 0.000 1.137 20 Y CA 0.596 58.624 58.100 -0.120 0.000 1.202 20 Y CB 0.155 38.532 38.460 -0.137 0.000 0.990 20 Y HN 0.328 nan 8.280 nan 0.000 0.537 21 D N 0.866 121.223 120.400 -0.072 0.000 2.097 21 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 21 D C 1.847 177.989 176.300 -0.263 0.000 0.989 21 D CA 1.582 55.490 54.000 -0.154 0.000 0.827 21 D CB 0.097 40.818 40.800 -0.132 0.000 0.966 21 D HN 0.426 nan 8.370 nan 0.000 0.456 22 E N 0.176 120.184 120.200 -0.319 0.000 2.107 22 E HA -0.070 4.279 4.350 -0.000 0.000 0.191 22 E C 1.967 178.150 176.600 -0.694 0.000 0.982 22 E CA 1.157 57.203 56.400 -0.590 0.000 0.809 22 E CB -0.201 29.118 29.700 -0.635 0.000 0.756 22 E HN 0.290 nan 8.360 nan 0.000 0.459 23 A N 0.709 123.328 122.820 -0.334 0.000 1.908 23 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 23 A C 2.238 179.551 177.584 -0.452 0.000 1.181 23 A CA 1.586 53.431 52.037 -0.320 0.000 0.627 23 A CB -0.765 18.226 19.000 -0.015 0.000 0.818 23 A HN 0.365 nan 8.150 nan 0.000 0.445 24 I N -0.706 119.731 120.570 -0.221 0.000 2.208 24 I HA -0.296 3.873 4.170 -0.000 0.000 0.245 24 I C 2.550 178.546 176.117 -0.202 0.000 1.097 24 I CA 1.884 63.114 61.300 -0.116 0.000 1.363 24 I CB -0.344 37.526 38.000 -0.217 0.000 1.051 24 I HN 0.537 nan 8.210 nan 0.000 0.413 25 E N 0.492 120.455 120.200 -0.395 0.000 2.097 25 E HA -0.258 4.091 4.350 -0.000 0.000 0.196 25 E C 2.154 178.555 176.600 -0.332 0.000 1.000 25 E CA 1.775 57.912 56.400 -0.440 0.000 0.804 25 E CB -0.153 29.132 29.700 -0.693 0.000 0.740 25 E HN 0.598 nan 8.360 nan 0.000 0.454 26 Y N -1.773 118.418 120.300 -0.182 0.000 2.365 26 Y HA -0.096 4.454 4.550 -0.000 0.000 0.293 26 Y C 1.955 177.841 175.900 -0.023 0.000 1.119 26 Y CA 0.388 58.437 58.100 -0.084 0.000 1.203 26 Y CB -0.068 38.423 38.460 0.051 0.000 1.026 26 Y HN 0.121 nan 8.280 nan 0.000 0.549 27 Y N 0.595 120.957 120.300 0.103 0.000 2.224 27 Y HA -0.300 4.250 4.550 -0.000 0.000 0.289 27 Y C 2.455 178.273 175.900 -0.137 0.000 1.146 27 Y CA 0.865 58.981 58.100 0.026 0.000 1.182 27 Y CB -0.206 38.251 38.460 -0.005 0.000 0.983 27 Y HN 0.189 nan 8.280 nan 0.000 0.524 28 Q N 0.156 119.948 119.800 -0.013 0.000 2.084 28 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 28 Q C 2.138 178.024 176.000 -0.190 0.000 0.978 28 Q CA 1.581 57.299 55.803 -0.141 0.000 0.844 28 Q CB -0.147 28.520 28.738 -0.117 0.000 0.898 28 Q HN 0.161 nan 8.270 nan 0.000 0.426 29 K N 1.010 121.264 120.400 -0.242 0.000 2.057 29 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 29 K C 1.819 178.235 176.600 -0.307 0.000 1.049 29 K CA 1.428 57.449 56.287 -0.444 0.000 0.931 29 K CB -0.480 31.428 32.500 -0.988 0.000 0.714 29 K HN 0.184 nan 8.250 nan 0.000 0.440 30 A N 0.493 123.263 122.820 -0.084 0.000 1.908 30 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 30 A C 2.188 179.731 177.584 -0.069 0.000 1.181 30 A CA 1.731 53.810 52.037 0.070 0.000 0.627 30 A CB -0.652 18.498 19.000 0.251 0.000 0.818 30 A HN 0.330 nan 8.150 nan 0.000 0.445 31 L N -1.095 120.005 121.223 -0.206 0.000 2.240 31 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 31 L C 2.433 179.186 176.870 -0.196 0.000 1.106 31 L CA 0.870 55.501 54.840 -0.350 0.000 0.793 31 L CB -0.438 41.155 42.059 -0.776 0.000 0.927 31 L HN 0.441 nan 8.230 nan 0.000 0.446 32 E N 0.408 120.514 120.200 -0.156 0.000 2.085 32 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 32 E C 2.255 178.826 176.600 -0.048 0.000 0.994 32 E CA 1.225 57.570 56.400 -0.091 0.000 0.801 32 E CB -0.071 29.560 29.700 -0.115 0.000 0.743 32 E HN 0.464 nan 8.360 nan 0.000 0.453 33 L N 0.023 121.220 121.223 -0.044 0.000 2.131 33 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 33 L C 0.783 177.665 176.870 0.020 0.000 1.087 33 L CA 0.487 55.332 54.840 0.008 0.000 0.767 33 L CB 0.307 42.400 42.059 0.056 0.000 0.917 33 L HN 0.014 nan 8.230 nan 0.000 0.441 34 D N -0.518 119.883 120.400 0.002 0.000 2.363 34 D HA 0.162 4.801 4.640 -0.000 0.000 0.258 34 D C -1.995 174.303 176.300 -0.002 0.000 1.259 34 D CA -1.910 52.097 54.000 0.011 0.000 0.921 34 D CB 1.317 42.127 40.800 0.016 0.000 1.201 34 D HN -0.135 nan 8.370 nan 0.000 0.524 35 P HA 0.037 nan 4.420 nan 0.000 0.242 35 P C 0.310 177.820 177.300 0.351 0.000 1.197 35 P CA 0.222 63.433 63.100 0.185 0.000 0.765 35 P CB 0.441 32.276 31.700 0.226 0.000 0.936 36 N N -0.118 118.698 118.700 0.193 0.000 2.270 36 N HA -0.006 4.734 4.740 -0.000 0.000 0.198 36 N C 0.419 176.019 175.510 0.149 0.000 1.117 36 N CA 0.134 53.296 53.050 0.186 0.000 0.845 36 N CB -0.555 37.995 38.487 0.103 0.000 0.980 36 N HN 0.068 nan 8.380 nan 0.000 0.486 37 N N 1.532 120.282 118.700 0.082 0.000 2.466 37 N HA 0.125 4.864 4.740 -0.000 0.000 0.263 37 N C 0.873 176.419 175.510 0.061 0.000 1.178 37 N CA -0.105 52.930 53.050 -0.025 0.000 0.983 37 N CB 0.719 39.104 38.487 -0.170 0.000 1.331 37 N HN 0.082 nan 8.380 nan 0.000 0.500 38 A N 3.949 126.845 122.820 0.127 0.000 1.933 38 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 38 A C 1.836 179.510 177.584 0.150 0.000 1.175 38 A CA 1.104 53.269 52.037 0.212 0.000 0.628 38 A CB -0.176 18.887 19.000 0.106 0.000 0.814 38 A HN 0.639 nan 8.150 nan 0.000 0.444 39 E N -0.023 120.163 120.200 -0.023 0.000 2.150 39 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 39 E C 2.291 178.834 176.600 -0.096 0.000 0.985 39 E CA 1.145 57.532 56.400 -0.021 0.000 0.814 39 E CB -0.555 29.067 29.700 -0.130 0.000 0.752 39 E HN 0.600 nan 8.360 nan 0.000 0.466 40 A N 0.357 122.966 122.820 -0.352 0.000 1.898 40 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 40 A C 2.051 179.470 177.584 -0.276 0.000 1.181 40 A CA 1.048 52.894 52.037 -0.319 0.000 0.620 40 A CB -1.075 17.729 19.000 -0.327 0.000 0.819 40 A HN 0.296 nan 8.150 nan 0.000 0.442 41 W N -1.499 119.747 121.300 -0.089 0.000 2.338 41 W HA -0.208 4.451 4.660 -0.000 0.000 0.304 41 W C 2.208 178.750 176.519 0.039 0.000 1.212 41 W CA 1.316 58.641 57.345 -0.034 0.000 1.264 41 W CB -0.601 28.889 29.460 0.051 0.000 1.142 41 W HN 0.557 nan 8.180 nan 0.000 0.512 42 Y N 1.694 122.127 120.300 0.222 0.000 2.145 42 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 42 Y C 2.119 178.095 175.900 0.127 0.000 1.145 42 Y CA 2.017 60.261 58.100 0.240 0.000 1.148 42 Y CB -0.970 37.587 38.460 0.162 0.000 0.981 42 Y HN -0.125 nan 8.280 nan 0.000 0.507 43 N N 0.434 118.924 118.700 -0.350 0.000 2.270 43 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 43 N C 1.864 177.053 175.510 -0.535 0.000 1.016 43 N CA 1.186 53.854 53.050 -0.636 0.000 0.870 43 N CB -0.396 37.703 38.487 -0.647 0.000 0.979 43 N HN 0.419 nan 8.380 nan 0.000 0.431 44 L N 1.305 122.223 121.223 -0.510 0.000 2.046 44 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 44 L C 2.126 179.082 176.870 0.143 0.000 1.077 44 L CA 1.751 56.522 54.840 -0.116 0.000 0.747 44 L CB -1.071 40.867 42.059 -0.201 0.000 0.896 44 L HN 0.088 nan 8.230 nan 0.000 0.432 45 G N -0.891 107.938 108.800 0.048 0.000 2.446 45 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 45 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 45 G C 1.423 176.262 174.900 -0.101 0.000 1.168 45 G CA 1.044 46.037 45.100 -0.180 0.000 0.771 45 G HN 0.594 nan 8.290 nan 0.000 0.551 46 N N 0.793 119.490 118.700 -0.004 0.000 2.166 46 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 46 N C 2.558 178.220 175.510 0.253 0.000 1.019 46 N CA 0.784 53.917 53.050 0.138 0.000 0.856 46 N CB -0.147 38.292 38.487 -0.080 0.000 0.993 46 N HN 0.367 nan 8.380 nan 0.000 0.426 47 A N 0.540 123.540 122.820 0.300 0.000 1.902 47 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 47 A C 1.735 179.310 177.584 -0.016 0.000 1.181 47 A CA 1.140 53.313 52.037 0.227 0.000 0.623 47 A CB -0.882 18.349 19.000 0.385 0.000 0.818 47 A HN 0.342 nan 8.150 nan 0.000 0.443 48 Y N -2.206 118.150 120.300 0.093 0.000 2.200 48 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 48 Y C 2.322 178.198 175.900 -0.040 0.000 1.137 48 Y CA 1.914 60.032 58.100 0.030 0.000 1.163 48 Y CB -0.521 37.987 38.460 0.080 0.000 0.988 48 Y HN 0.504 nan 8.280 nan 0.000 0.518 49 Y N 1.120 121.456 120.300 0.059 0.000 2.165 49 Y HA -0.296 4.253 4.550 -0.000 0.000 0.286 49 Y C 2.194 178.050 175.900 -0.074 0.000 1.155 49 Y CA 1.504 59.633 58.100 0.048 0.000 1.164 49 Y CB -0.050 38.554 38.460 0.240 0.000 0.978 49 Y HN -0.123 nan 8.280 nan 0.000 0.513 50 K N 0.314 120.756 120.400 0.070 0.000 2.152 50 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 50 K C 1.662 178.133 176.600 -0.214 0.000 1.048 50 K CA 1.591 57.746 56.287 -0.220 0.000 0.933 50 K CB -0.352 31.529 32.500 -1.032 0.000 0.721 50 K HN 0.603 nan 8.250 nan 0.000 0.447 51 Q N -0.658 119.025 119.800 -0.195 0.000 2.403 51 Q HA 0.067 4.406 4.340 -0.000 0.000 0.203 51 Q C 0.618 176.497 176.000 -0.203 0.000 0.932 51 Q CA 0.449 56.173 55.803 -0.133 0.000 0.945 51 Q CB 0.460 29.142 28.738 -0.094 0.000 1.045 51 Q HN 0.491 nan 8.270 nan 0.000 0.511 52 G N 1.597 110.157 108.800 -0.400 0.000 2.143 52 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.249 52 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.249 52 G C -0.388 173.970 174.900 -0.903 0.000 0.981 52 G CA -0.007 44.653 45.100 -0.732 0.000 0.665 52 G HN 0.288 nan 8.290 nan 0.000 0.528 53 D N 0.177 120.229 120.400 -0.581 0.000 2.639 53 D HA 0.387 5.026 4.640 -0.000 0.000 0.233 53 D C 1.128 177.254 176.300 -0.290 0.000 1.161 53 D CA -0.420 53.407 54.000 -0.289 0.000 1.003 53 D CB -0.138 40.713 40.800 0.086 0.000 1.034 53 D HN 0.486 nan 8.370 nan 0.000 0.514 54 Y N 0.222 120.487 120.300 -0.059 0.000 2.314 54 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 54 Y C 2.019 177.881 175.900 -0.064 0.000 1.129 54 Y CA 0.348 58.413 58.100 -0.059 0.000 1.201 54 Y CB 0.262 38.673 38.460 -0.082 0.000 0.999 54 Y HN 0.099 nan 8.280 nan 0.000 0.541 55 D N 0.555 120.965 120.400 0.017 0.000 2.092 55 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 55 D C 1.854 178.030 176.300 -0.206 0.000 0.994 55 D CA 1.519 55.479 54.000 -0.067 0.000 0.828 55 D CB -0.243 40.508 40.800 -0.082 0.000 0.963 55 D HN 0.356 nan 8.370 nan 0.000 0.450 56 E N 0.809 120.821 120.200 -0.313 0.000 2.051 56 E HA -0.098 4.251 4.350 -0.000 0.000 0.192 56 E C 2.047 178.299 176.600 -0.580 0.000 0.991 56 E CA 1.234 57.252 56.400 -0.636 0.000 0.799 56 E CB -0.351 28.803 29.700 -0.910 0.000 0.748 56 E HN 0.244 nan 8.360 nan 0.000 0.449 57 A N 0.585 123.263 122.820 -0.238 0.000 1.908 57 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 57 A C 2.265 179.644 177.584 -0.341 0.000 1.181 57 A CA 1.413 53.303 52.037 -0.245 0.000 0.627 57 A CB -0.757 18.252 19.000 0.016 0.000 0.818 57 A HN 0.214 nan 8.150 nan 0.000 0.445 58 I N -0.544 119.981 120.570 -0.075 0.000 2.127 58 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 58 I C 2.585 178.664 176.117 -0.063 0.000 1.075 58 I CA 1.999 63.327 61.300 0.046 0.000 1.334 58 I CB -0.374 37.657 38.000 0.052 0.000 1.040 58 I HN 0.582 nan 8.210 nan 0.000 0.405 59 E N 0.597 120.644 120.200 -0.256 0.000 2.070 59 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 59 E C 2.233 178.693 176.600 -0.233 0.000 1.004 59 E CA 1.839 58.037 56.400 -0.337 0.000 0.805 59 E CB -0.244 29.087 29.700 -0.617 0.000 0.744 59 E HN 0.595 nan 8.360 nan 0.000 0.451 60 Y N -1.459 118.792 120.300 -0.081 0.000 2.337 60 Y HA -0.121 4.429 4.550 -0.000 0.000 0.293 60 Y C 2.064 178.011 175.900 0.078 0.000 1.123 60 Y CA 0.638 58.749 58.100 0.018 0.000 1.201 60 Y CB -0.109 38.411 38.460 0.100 0.000 1.011 60 Y HN 0.132 nan 8.280 nan 0.000 0.545 61 Y N 0.421 120.855 120.300 0.222 0.000 2.224 61 Y HA -0.303 4.247 4.550 -0.000 0.000 0.289 61 Y C 2.457 178.402 175.900 0.075 0.000 1.146 61 Y CA 0.871 59.080 58.100 0.182 0.000 1.182 61 Y CB -0.270 38.291 38.460 0.168 0.000 0.983 61 Y HN 0.180 nan 8.280 nan 0.000 0.524 62 Q N 0.373 120.270 119.800 0.162 0.000 2.084 62 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 62 Q C 2.157 178.117 176.000 -0.066 0.000 0.978 62 Q CA 1.228 57.049 55.803 0.030 0.000 0.844 62 Q CB -0.086 28.641 28.738 -0.019 0.000 0.898 62 Q HN 0.358 nan 8.270 nan 0.000 0.426 63 K N 0.423 120.719 120.400 -0.173 0.000 2.057 63 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 63 K C 2.104 178.510 176.600 -0.324 0.000 1.049 63 K CA 1.191 57.202 56.287 -0.461 0.000 0.931 63 K CB -0.365 31.460 32.500 -1.125 0.000 0.714 63 K HN 0.174 nan 8.250 nan 0.000 0.440 64 A N 1.611 124.402 122.820 -0.050 0.000 1.908 64 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 64 A C 2.280 179.891 177.584 0.045 0.000 1.181 64 A CA 1.344 53.453 52.037 0.120 0.000 0.627 64 A CB -0.668 18.515 19.000 0.306 0.000 0.818 64 A HN 0.192 nan 8.150 nan 0.000 0.445 65 L N -1.168 120.072 121.223 0.029 0.000 2.291 65 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 65 L C 2.436 179.292 176.870 -0.024 0.000 1.120 65 L CA 1.249 56.090 54.840 0.001 0.000 0.799 65 L CB -0.311 41.752 42.059 0.007 0.000 0.925 65 L HN 0.510 nan 8.230 nan 0.000 0.446 66 E N 0.427 120.597 120.200 -0.050 0.000 2.110 66 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 66 E C 2.177 178.755 176.600 -0.036 0.000 0.988 66 E CA 1.129 57.495 56.400 -0.057 0.000 0.804 66 E CB 0.078 29.719 29.700 -0.099 0.000 0.745 66 E HN 0.441 nan 8.360 nan 0.000 0.458 67 L N -0.414 120.794 121.223 -0.025 0.000 2.202 67 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 67 L C 0.734 177.608 176.870 0.006 0.000 1.083 67 L CA 0.422 55.266 54.840 0.006 0.000 0.790 67 L CB 0.410 42.498 42.059 0.048 0.000 0.942 67 L HN 0.018 nan 8.230 nan 0.000 0.452 68 D N -0.895 119.506 120.400 0.001 0.000 2.443 68 D HA 0.189 4.829 4.640 -0.000 0.000 0.281 68 D C -1.946 174.339 176.300 -0.026 0.000 1.210 68 D CA -1.966 52.026 54.000 -0.013 0.000 0.875 68 D CB 1.057 41.847 40.800 -0.017 0.000 1.125 68 D HN -0.163 nan 8.370 nan 0.000 0.503 69 P HA -0.068 nan 4.420 nan 0.000 0.218 69 P C 0.561 177.839 177.300 -0.037 0.000 1.146 69 P CA 0.810 63.894 63.100 -0.027 0.000 0.813 69 P CB 0.314 32.000 31.700 -0.023 0.000 0.778 70 N N -1.367 117.308 118.700 -0.041 0.000 2.268 70 N HA -0.004 4.735 4.740 -0.000 0.000 0.204 70 N C 0.245 175.712 175.510 -0.071 0.000 1.124 70 N CA 0.060 53.081 53.050 -0.048 0.000 0.838 70 N CB -0.788 37.676 38.487 -0.039 0.000 0.994 70 N HN 0.064 nan 8.380 nan 0.000 0.489 71 N N 1.608 120.254 118.700 -0.091 0.000 2.406 71 N HA 0.038 4.778 4.740 -0.000 0.000 0.274 71 N C 0.895 176.306 175.510 -0.163 0.000 1.249 71 N CA -0.024 52.935 53.050 -0.151 0.000 0.951 71 N CB 0.722 39.092 38.487 -0.194 0.000 1.241 71 N HN 0.131 nan 8.380 nan 0.000 0.485 72 A N 4.036 126.770 122.820 -0.145 0.000 1.969 72 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 72 A C 1.814 179.311 177.584 -0.146 0.000 1.169 72 A CA 1.232 53.198 52.037 -0.119 0.000 0.635 72 A CB -0.156 18.793 19.000 -0.086 0.000 0.810 72 A HN 0.697 nan 8.150 nan 0.000 0.445 73 E N 0.152 120.226 120.200 -0.210 0.000 2.107 73 E HA 0.058 4.407 4.350 -0.000 0.000 0.191 73 E C 2.213 178.693 176.600 -0.200 0.000 0.982 73 E CA 1.097 57.384 56.400 -0.189 0.000 0.809 73 E CB -0.413 29.170 29.700 -0.195 0.000 0.756 73 E HN 0.563 nan 8.360 nan 0.000 0.459 74 A N 1.327 123.949 122.820 -0.329 0.000 1.883 74 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 74 A C 2.071 179.514 177.584 -0.236 0.000 1.186 74 A CA 1.730 53.643 52.037 -0.207 0.000 0.624 74 A CB -0.418 18.528 19.000 -0.091 0.000 0.822 74 A HN 0.086 nan 8.150 nan 0.000 0.444 75 K N -0.721 119.588 120.400 -0.153 0.000 2.032 75 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 75 K C 2.372 178.901 176.600 -0.118 0.000 1.048 75 K CA 1.870 58.093 56.287 -0.107 0.000 0.927 75 K CB -0.201 32.255 32.500 -0.074 0.000 0.712 75 K HN 0.651 nan 8.250 nan 0.000 0.441 76 Q N 0.084 119.809 119.800 -0.125 0.000 2.050 76 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 76 Q C 1.819 177.740 176.000 -0.132 0.000 0.980 76 Q CA 1.638 57.380 55.803 -0.101 0.000 0.840 76 Q CB -0.068 28.621 28.738 -0.082 0.000 0.898 76 Q HN 0.299 nan 8.270 nan 0.000 0.424 77 N N 0.372 118.920 118.700 -0.254 0.000 2.270 77 N HA -0.112 4.628 4.740 -0.000 0.000 0.181 77 N C 1.598 176.962 175.510 -0.244 0.000 1.016 77 N CA 0.529 53.373 53.050 -0.342 0.000 0.870 77 N CB -0.244 37.896 38.487 -0.579 0.000 0.979 77 N HN 0.116 nan 8.380 nan 0.000 0.431 78 L N 1.046 122.078 121.223 -0.318 0.000 2.012 78 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 78 L C 2.015 178.934 176.870 0.082 0.000 1.073 78 L CA 1.935 56.804 54.840 0.049 0.000 0.748 78 L CB -1.187 40.898 42.059 0.044 0.000 0.891 78 L HN 0.176 nan 8.230 nan 0.000 0.431 79 G N -1.219 107.589 108.800 0.014 0.000 2.422 79 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.218 79 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.218 79 G C 1.483 176.409 174.900 0.044 0.000 1.146 79 G CA 0.895 46.009 45.100 0.024 0.000 0.769 79 G HN 0.555 nan 8.290 nan 0.000 0.547 80 N N 0.626 119.363 118.700 0.063 0.000 2.084 80 N HA -0.020 4.720 4.740 -0.000 0.000 0.190 80 N C 2.461 178.061 175.510 0.149 0.000 1.030 80 N CA 1.574 54.689 53.050 0.109 0.000 0.849 80 N CB -0.257 38.316 38.487 0.144 0.000 1.012 80 N HN 0.239 nan 8.380 nan 0.000 0.423 81 A N 0.727 123.722 122.820 0.291 0.000 1.908 81 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 81 A C 2.012 179.615 177.584 0.031 0.000 1.181 81 A CA 1.446 53.629 52.037 0.242 0.000 0.627 81 A CB -0.468 18.850 19.000 0.530 0.000 0.818 81 A HN 0.341 nan 8.150 nan 0.000 0.445 82 K N -0.825 119.615 120.400 0.067 0.000 2.147 82 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 82 K C 2.055 178.637 176.600 -0.031 0.000 1.049 82 K CA 1.199 57.498 56.287 0.020 0.000 0.936 82 K CB -0.103 32.416 32.500 0.031 0.000 0.722 82 K HN 0.361 nan 8.250 nan 0.000 0.446 83 Q N 0.749 120.522 119.800 -0.044 0.000 2.297 83 Q HA -0.056 4.283 4.340 -0.000 0.000 0.204 83 Q C 1.260 177.181 176.000 -0.132 0.000 0.962 83 Q CA 1.278 57.042 55.803 -0.065 0.000 0.879 83 Q CB 0.206 28.919 28.738 -0.042 0.000 0.947 83 Q HN 0.277 nan 8.270 nan 0.000 0.462 84 K N -0.260 119.985 120.400 -0.258 0.000 2.361 84 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 84 K C 1.791 178.186 176.600 -0.341 0.000 1.032 84 K CA -0.027 55.986 56.287 -0.455 0.000 1.048 84 K CB 0.335 32.196 32.500 -1.065 0.000 0.842 84 K HN 0.132 nan 8.250 nan 0.000 0.526 85 Q N 0.448 120.147 119.800 -0.169 0.000 2.167 85 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 85 Q C 0.404 176.410 176.000 0.010 0.000 0.970 85 Q CA 1.041 56.842 55.803 -0.003 0.000 0.855 85 Q CB 0.339 29.090 28.738 0.022 0.000 0.911 85 Q HN 0.251 nan 8.270 nan 0.000 0.438 86 G N 0.000 108.786 108.800 -0.024 0.000 5.446 86 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 86 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 86 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 86 G HN 0.000 nan 8.290 nan 0.000 0.925