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 2a10_1_D DATA FIRST_RESID 4 DATA SEQUENCE QSAVGSIETI GFPGILAAAD AMVKAGRITI VGYIRAGSAR FTLNIRGDVQ DATA SEQUENCE EVKTAMAAGI DAINRTEGAD VKTWVIIPRP HENVVAVLPI DFSPEVEPFR DATA SEQUENCE EA 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.048 176.000 0.079 0.000 1.003 4 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 4 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 5 S N 0.454 116.227 115.700 0.122 0.000 2.600 5 S HA 0.730 5.200 4.470 0.000 0.000 0.265 5 S C 0.562 175.218 174.600 0.093 0.000 1.325 5 S CA -0.084 58.186 58.200 0.116 0.000 1.002 5 S CB 1.017 64.319 63.200 0.171 0.000 0.921 5 S HN 0.696 nan 8.310 nan 0.000 0.554 6 A N 0.562 123.428 122.820 0.077 0.000 2.406 6 A HA 0.538 4.858 4.320 0.000 0.000 0.243 6 A C 0.070 177.685 177.584 0.051 0.000 1.082 6 A CA -0.481 51.593 52.037 0.061 0.000 0.786 6 A CB 0.070 19.105 19.000 0.059 0.000 1.029 6 A HN 1.409 nan 8.150 nan 0.000 0.495 7 V N 0.713 120.652 119.914 0.041 0.000 2.604 7 V HA 0.776 4.896 4.120 0.000 0.000 0.305 7 V C 0.317 176.440 176.094 0.049 0.000 1.043 7 V CA 0.391 62.706 62.300 0.024 0.000 0.888 7 V CB 1.774 33.599 31.823 0.004 0.000 0.995 7 V HN 1.392 nan 8.190 nan 0.000 0.429 8 G N 3.052 111.881 108.800 0.048 0.000 2.482 8 G HA2 0.641 4.601 3.960 0.000 0.000 0.317 8 G HA3 0.641 4.601 3.960 0.000 0.000 0.317 8 G C -1.196 173.750 174.900 0.076 0.000 1.241 8 G CA -0.445 44.705 45.100 0.084 0.000 0.967 8 G HN 0.997 nan 8.290 nan 0.000 0.482 9 S N 0.517 116.289 115.700 0.119 0.000 2.547 9 S HA 0.731 5.201 4.470 0.000 0.000 0.281 9 S C -1.168 173.529 174.600 0.163 0.000 1.118 9 S CA -0.620 57.643 58.200 0.106 0.000 0.947 9 S CB 1.194 64.440 63.200 0.076 0.000 1.053 9 S HN 0.737 nan 8.310 nan 0.000 0.482 10 I N 2.944 123.593 120.570 0.132 0.000 2.769 10 I HA 0.629 4.799 4.170 0.000 0.000 0.298 10 I C -1.165 175.025 176.117 0.122 0.000 1.128 10 I CA -0.400 60.992 61.300 0.154 0.000 1.031 10 I CB 1.981 40.038 38.000 0.095 0.000 1.235 10 I HN 0.747 nan 8.210 nan 0.000 0.423 11 E N 3.998 124.276 120.200 0.129 0.000 2.292 11 E HA 0.490 4.840 4.350 0.000 0.000 0.272 11 E C -1.627 175.040 176.600 0.111 0.000 0.881 11 E CA -0.464 56.006 56.400 0.117 0.000 0.754 11 E CB 2.191 31.947 29.700 0.093 0.000 1.201 11 E HN 0.603 nan 8.360 nan 0.000 0.425 12 T N 2.937 117.566 114.554 0.125 0.000 2.887 12 T HA 0.493 4.843 4.350 0.000 0.000 0.292 12 T C -0.873 173.915 174.700 0.147 0.000 1.087 12 T CA -0.700 61.466 62.100 0.111 0.000 1.009 12 T CB 0.801 69.714 68.868 0.075 0.000 1.203 12 T HN 0.348 nan 8.240 nan 0.000 0.518 13 I N 2.875 123.517 120.570 0.121 0.000 2.352 13 I HA 0.518 4.688 4.170 0.000 0.000 0.290 13 I C 1.117 177.339 176.117 0.176 0.000 1.036 13 I CA 0.249 61.636 61.300 0.145 0.000 1.336 13 I CB -0.080 37.977 38.000 0.095 0.000 1.407 13 I HN 1.052 nan 8.210 nan 0.000 0.497 14 G N 5.327 114.310 108.800 0.304 0.000 2.712 14 G HA2 -0.249 3.711 3.960 0.000 0.000 0.686 14 G HA3 -0.249 3.711 3.960 0.000 0.000 0.686 14 G C -0.244 174.741 174.900 0.142 0.000 1.181 14 G CA -0.444 44.816 45.100 0.268 0.000 0.762 14 G HN 0.584 nan 8.290 nan 0.000 0.641 15 F N 3.186 122.967 119.950 -0.282 0.000 2.163 15 F HA 0.138 4.665 4.527 0.000 0.000 0.297 15 F C 0.388 175.985 175.800 -0.338 0.000 1.094 15 F CA 2.144 59.715 58.000 -0.714 0.000 1.290 15 F CB -0.571 37.898 39.000 -0.885 0.000 1.017 15 F HN 0.396 nan 8.300 nan 0.000 0.483 16 P HA -0.152 nan 4.420 nan 0.000 0.216 16 P C 1.723 178.876 177.300 -0.246 0.000 1.150 16 P CA 2.248 65.229 63.100 -0.199 0.000 0.843 16 P CB -0.515 31.152 31.700 -0.055 0.000 0.787 17 G N -0.743 107.952 108.800 -0.174 0.000 2.408 17 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 17 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 17 G C 1.479 176.264 174.900 -0.193 0.000 1.150 17 G CA 0.335 45.353 45.100 -0.136 0.000 0.776 17 G HN 0.213 nan 8.290 nan 0.000 0.542 18 I N 0.142 120.542 120.570 -0.283 0.000 2.439 18 I HA 0.037 4.207 4.170 0.000 0.000 0.251 18 I C 2.353 178.222 176.117 -0.412 0.000 1.139 18 I CA 0.363 61.492 61.300 -0.286 0.000 1.438 18 I CB -0.079 37.789 38.000 -0.220 0.000 1.085 18 I HN 0.141 nan 8.210 nan 0.000 0.427 19 L N 0.865 121.702 121.223 -0.643 0.000 2.017 19 L HA -0.113 4.227 4.340 0.000 0.000 0.208 19 L C 2.509 179.201 176.870 -0.296 0.000 1.073 19 L CA 2.297 56.813 54.840 -0.540 0.000 0.745 19 L CB -1.284 40.401 42.059 -0.623 0.000 0.894 19 L HN 0.237 nan 8.230 nan 0.000 0.432 20 A N -0.341 122.334 122.820 -0.242 0.000 1.883 20 A HA -0.166 4.154 4.320 0.000 0.000 0.217 20 A C 2.470 179.970 177.584 -0.140 0.000 1.186 20 A CA 2.245 54.188 52.037 -0.158 0.000 0.624 20 A CB -1.307 17.617 19.000 -0.126 0.000 0.822 20 A HN 0.623 nan 8.150 nan 0.000 0.444 21 A N -0.228 122.505 122.820 -0.144 0.000 1.877 21 A HA 0.147 4.467 4.320 0.000 0.000 0.216 21 A C 2.554 180.068 177.584 -0.116 0.000 1.186 21 A CA 2.297 54.264 52.037 -0.116 0.000 0.620 21 A CB -1.169 17.773 19.000 -0.097 0.000 0.822 21 A HN 1.132 nan 8.150 nan 0.000 0.443 22 A N -0.101 122.635 122.820 -0.141 0.000 1.865 22 A HA -0.264 4.056 4.320 0.000 0.000 0.217 22 A C 1.876 179.387 177.584 -0.122 0.000 1.191 22 A CA 2.386 54.344 52.037 -0.133 0.000 0.623 22 A CB -0.909 17.989 19.000 -0.170 0.000 0.826 22 A HN 0.560 nan 8.150 nan 0.000 0.444 23 D N -0.769 119.554 120.400 -0.129 0.000 2.097 23 D HA -0.004 4.636 4.640 0.000 0.000 0.195 23 D C 2.099 178.347 176.300 -0.088 0.000 0.989 23 D CA 1.624 55.559 54.000 -0.108 0.000 0.827 23 D CB -0.199 40.539 40.800 -0.103 0.000 0.966 23 D HN 0.357 nan 8.370 nan 0.000 0.456 24 A N -0.075 122.693 122.820 -0.087 0.000 1.902 24 A HA -0.186 4.134 4.320 0.000 0.000 0.217 24 A C 2.273 179.814 177.584 -0.071 0.000 1.181 24 A CA 1.633 53.625 52.037 -0.075 0.000 0.623 24 A CB -0.642 18.311 19.000 -0.079 0.000 0.818 24 A HN 0.297 nan 8.150 nan 0.000 0.443 25 M N -1.324 118.230 119.600 -0.076 0.000 2.086 25 M HA -0.114 4.366 4.480 0.000 0.000 0.261 25 M C 2.151 178.419 176.300 -0.054 0.000 1.067 25 M CA 1.655 56.915 55.300 -0.067 0.000 1.116 25 M CB -0.397 32.163 32.600 -0.067 0.000 1.348 25 M HN 0.277 nan 8.290 nan 0.000 0.407 26 V N 0.335 120.213 119.914 -0.061 0.000 2.809 26 V HA -0.201 3.919 4.120 0.000 0.000 0.256 26 V C 1.874 177.946 176.094 -0.037 0.000 1.080 26 V CA 1.781 64.049 62.300 -0.053 0.000 1.102 26 V CB -0.387 31.383 31.823 -0.087 0.000 0.705 26 V HN 0.424 nan 8.190 nan 0.000 0.475 27 K N -0.208 120.166 120.400 -0.042 0.000 2.305 27 K HA 0.185 4.505 4.320 0.000 0.000 0.199 27 K C 2.023 178.607 176.600 -0.026 0.000 1.047 27 K CA 0.993 57.262 56.287 -0.031 0.000 0.976 27 K CB -0.064 32.415 32.500 -0.036 0.000 0.765 27 K HN 0.514 nan 8.250 nan 0.000 0.474 28 A N 1.179 123.979 122.820 -0.033 0.000 1.984 28 A HA 0.182 4.502 4.320 0.000 0.000 0.214 28 A C 1.053 178.623 177.584 -0.022 0.000 1.173 28 A CA 0.844 52.862 52.037 -0.031 0.000 0.673 28 A CB 0.162 19.136 19.000 -0.044 0.000 0.830 28 A HN 0.273 nan 8.150 nan 0.000 0.453 29 G N -1.061 107.728 108.800 -0.018 0.000 2.574 29 G HA2 0.511 4.471 3.960 0.000 0.000 0.299 29 G HA3 0.511 4.471 3.960 0.000 0.000 0.299 29 G C -0.710 174.195 174.900 0.008 0.000 1.298 29 G CA -0.950 44.146 45.100 -0.006 0.000 0.952 29 G HN 0.197 nan 8.290 nan 0.000 0.477 30 R N 0.599 121.110 120.500 0.019 0.000 2.878 30 R HA 0.229 4.569 4.340 0.000 0.000 0.239 30 R C -0.186 176.143 176.300 0.049 0.000 1.515 30 R CA 0.103 56.224 56.100 0.034 0.000 1.210 30 R CB -0.651 29.668 30.300 0.033 0.000 1.209 30 R HN 0.508 nan 8.270 nan 0.000 0.610 31 I N -3.086 117.516 120.570 0.053 0.000 3.145 31 I HA 0.533 4.703 4.170 0.000 0.000 0.313 31 I C -0.406 175.767 176.117 0.094 0.000 1.122 31 I CA -0.769 60.573 61.300 0.070 0.000 0.987 31 I CB 2.393 40.415 38.000 0.036 0.000 1.236 31 I HN -0.134 nan 8.210 nan 0.000 0.453 32 T N 3.354 117.985 114.554 0.129 0.000 2.807 32 T HA 0.603 4.953 4.350 0.000 0.000 0.279 32 T C -0.120 174.615 174.700 0.058 0.000 0.993 32 T CA -0.189 62.003 62.100 0.154 0.000 0.970 32 T CB 0.941 70.023 68.868 0.356 0.000 0.950 32 T HN 0.452 nan 8.240 nan 0.000 0.441 33 I N 3.928 124.497 120.570 -0.001 0.000 2.421 33 I HA 0.076 4.246 4.170 0.000 0.000 0.291 33 I C 1.568 177.688 176.117 0.005 0.000 1.089 33 I CA -0.170 61.115 61.300 -0.025 0.000 1.354 33 I CB 0.837 38.793 38.000 -0.074 0.000 1.413 33 I HN 0.540 nan 8.210 nan 0.000 0.513 34 V N 3.070 122.972 119.914 -0.021 0.000 3.307 34 V HA 0.572 4.692 4.120 0.000 0.000 0.253 34 V C 0.755 176.858 176.094 0.015 0.000 1.149 34 V CA 0.636 62.913 62.300 -0.038 0.000 1.112 34 V CB -0.091 31.601 31.823 -0.219 0.000 0.777 34 V HN 0.826 nan 8.190 nan 0.000 0.464 35 G N -0.332 108.498 108.800 0.049 0.000 2.466 35 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 35 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 35 G C -1.761 173.257 174.900 0.197 0.000 1.460 35 G CA -0.262 44.905 45.100 0.112 0.000 0.791 35 G HN 0.827 nan 8.290 nan 0.000 0.505 36 Y N -1.022 119.316 120.300 0.062 0.000 2.605 36 Y HA 0.874 5.424 4.550 0.000 0.000 0.343 36 Y C -0.900 175.068 175.900 0.113 0.000 1.036 36 Y CA -1.660 56.502 58.100 0.103 0.000 1.065 36 Y CB 1.872 40.426 38.460 0.157 0.000 1.288 36 Y HN 0.514 nan 8.280 nan 0.000 0.481 37 I N 2.908 123.459 120.570 -0.033 0.000 2.545 37 I HA 0.423 4.593 4.170 0.000 0.000 0.292 37 I C -0.554 175.524 176.117 -0.065 0.000 1.040 37 I CA -1.072 60.129 61.300 -0.166 0.000 1.068 37 I CB 2.145 40.099 38.000 -0.077 0.000 1.251 37 I HN 0.673 nan 8.210 nan 0.000 0.424 38 R N 4.711 125.099 120.500 -0.185 0.000 2.308 38 R HA 0.425 4.765 4.340 0.000 0.000 0.325 38 R C 0.653 176.778 176.300 -0.291 0.000 1.161 38 R CA -0.011 55.898 56.100 -0.318 0.000 1.022 38 R CB 0.824 31.022 30.300 -0.170 0.000 1.091 38 R HN 0.907 nan 8.270 nan 0.000 0.497 39 A N 3.348 125.985 122.820 -0.306 0.000 2.119 39 A HA 0.235 4.555 4.320 0.000 0.000 0.216 39 A C 0.859 178.348 177.584 -0.158 0.000 1.152 39 A CA 0.866 52.799 52.037 -0.174 0.000 0.708 39 A CB -0.020 18.911 19.000 -0.114 0.000 0.805 39 A HN 0.931 nan 8.150 nan 0.000 0.460 40 G N -2.714 105.960 108.800 -0.211 0.000 2.539 40 G HA2 0.292 4.252 3.960 0.000 0.000 0.686 40 G HA3 0.292 4.252 3.960 0.000 0.000 0.686 40 G C 0.173 175.000 174.900 -0.122 0.000 1.258 40 G CA -0.200 44.815 45.100 -0.142 0.000 0.846 40 G HN 1.323 nan 8.290 nan 0.000 0.647 41 S N -1.175 114.479 115.700 -0.077 0.000 3.587 41 S HA 0.085 4.555 4.470 0.000 0.000 0.337 41 S C 2.041 176.626 174.600 -0.024 0.000 1.119 41 S CA 1.902 60.079 58.200 -0.038 0.000 0.976 41 S CB -1.465 61.720 63.200 -0.025 0.000 0.922 41 S HN 2.758 nan 8.310 nan 0.000 0.503 42 A N -1.285 121.506 122.820 -0.049 0.000 2.829 42 A HA -0.289 4.031 4.320 0.000 0.000 0.267 42 A C 0.509 178.112 177.584 0.031 0.000 1.370 42 A CA 1.957 54.009 52.037 0.026 0.000 0.900 42 A CB -1.377 17.705 19.000 0.137 0.000 1.044 42 A HN 0.725 nan 8.150 nan 0.000 0.691 43 R N -1.631 118.799 120.500 -0.117 0.000 2.410 43 R HA 0.684 5.024 4.340 0.000 0.000 0.288 43 R C -0.710 175.421 176.300 -0.282 0.000 1.051 43 R CA -0.104 55.967 56.100 -0.047 0.000 1.021 43 R CB 0.495 30.782 30.300 -0.022 0.000 1.032 43 R HN 0.316 nan 8.270 nan 0.000 0.481 44 F N -0.185 119.830 119.950 0.108 0.000 2.556 44 F HA 0.319 4.846 4.527 0.000 0.000 0.314 44 F C 0.039 175.907 175.800 0.114 0.000 1.106 44 F CA -0.682 57.410 58.000 0.154 0.000 0.911 44 F CB 2.491 41.625 39.000 0.223 0.000 1.190 44 F HN 0.319 nan 8.300 nan 0.000 0.448 45 T N 4.037 118.747 114.554 0.259 0.000 2.859 45 T HA 0.634 4.984 4.350 0.000 0.000 0.281 45 T C -1.257 173.568 174.700 0.209 0.000 1.005 45 T CA -0.524 61.681 62.100 0.174 0.000 1.025 45 T CB 1.688 70.613 68.868 0.095 0.000 0.977 45 T HN 0.364 nan 8.240 nan 0.000 0.458 46 L N 3.253 124.562 121.223 0.143 0.000 2.362 46 L HA 0.556 4.897 4.340 0.000 0.000 0.275 46 L C -0.912 176.002 176.870 0.073 0.000 0.998 46 L CA -0.380 54.530 54.840 0.117 0.000 0.820 46 L CB 1.554 43.649 42.059 0.060 0.000 1.270 46 L HN 0.634 nan 8.230 nan 0.000 0.415 47 N N 5.092 123.826 118.700 0.057 0.000 2.284 47 N HA 0.761 5.502 4.740 0.000 0.000 0.300 47 N C -1.220 174.286 175.510 -0.007 0.000 1.047 47 N CA -0.667 52.396 53.050 0.021 0.000 0.821 47 N CB 1.941 40.431 38.487 0.004 0.000 1.337 47 N HN 0.582 nan 8.380 nan 0.000 0.482 48 I N -2.065 118.496 120.570 -0.016 0.000 2.934 48 I HA 0.694 4.864 4.170 0.000 0.000 0.306 48 I C -0.938 175.155 176.117 -0.041 0.000 1.110 48 I CA -1.004 60.280 61.300 -0.026 0.000 1.019 48 I CB 1.948 39.945 38.000 -0.005 0.000 1.227 48 I HN 0.189 nan 8.210 nan 0.000 0.434 49 R N 2.562 123.040 120.500 -0.037 0.000 2.807 49 R HA 0.923 5.263 4.340 0.000 0.000 0.276 49 R C -0.367 176.002 176.300 0.116 0.000 0.979 49 R CA -0.824 55.281 56.100 0.008 0.000 0.928 49 R CB 1.749 31.983 30.300 -0.109 0.000 1.191 49 R HN 1.150 nan 8.270 nan 0.000 0.471 50 G N 0.628 109.503 108.800 0.125 0.000 2.315 50 G HA2 0.105 4.065 3.960 0.000 0.000 0.294 50 G HA3 0.105 4.065 3.960 0.000 0.000 0.294 50 G C -1.663 173.290 174.900 0.088 0.000 1.300 50 G CA -0.882 44.290 45.100 0.120 0.000 0.843 50 G HN 0.353 nan 8.290 nan 0.000 0.527 51 D N -0.287 120.154 120.400 0.069 0.000 2.419 51 D HA 0.138 4.779 4.640 0.000 0.000 0.236 51 D C 1.708 178.036 176.300 0.047 0.000 1.165 51 D CA 0.026 54.058 54.000 0.053 0.000 0.882 51 D CB 1.972 42.797 40.800 0.040 0.000 1.201 51 D HN 0.274 nan 8.370 nan 0.000 0.443 52 V N 1.660 121.600 119.914 0.044 0.000 2.332 52 V HA -0.306 3.814 4.120 0.000 0.000 0.248 52 V C 2.210 178.326 176.094 0.037 0.000 1.055 52 V CA 2.100 64.427 62.300 0.044 0.000 1.038 52 V CB -0.169 31.681 31.823 0.044 0.000 0.651 52 V HN 0.461 nan 8.190 nan 0.000 0.450 53 Q N -0.138 119.680 119.800 0.030 0.000 2.124 53 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 53 Q C 2.103 178.112 176.000 0.015 0.000 0.977 53 Q CA 1.918 57.734 55.803 0.021 0.000 0.850 53 Q CB -0.329 28.419 28.738 0.018 0.000 0.901 53 Q HN 0.700 nan 8.270 nan 0.000 0.429 54 E N -0.766 119.446 120.200 0.019 0.000 2.107 54 E HA -0.074 4.276 4.350 0.000 0.000 0.191 54 E C 2.052 178.658 176.600 0.010 0.000 0.982 54 E CA 1.002 57.411 56.400 0.015 0.000 0.809 54 E CB -0.136 29.579 29.700 0.025 0.000 0.756 54 E HN 0.233 nan 8.360 nan 0.000 0.459 55 V N 1.774 121.700 119.914 0.021 0.000 2.343 55 V HA -0.247 3.873 4.120 0.000 0.000 0.247 55 V C 2.248 178.340 176.094 -0.003 0.000 1.051 55 V CA 1.711 64.022 62.300 0.017 0.000 1.036 55 V CB -0.379 31.468 31.823 0.040 0.000 0.654 55 V HN 0.205 nan 8.190 nan 0.000 0.451 56 K N -0.259 120.143 120.400 0.003 0.000 2.057 56 K HA -0.159 4.161 4.320 0.000 0.000 0.207 56 K C 2.248 178.812 176.600 -0.058 0.000 1.049 56 K CA 1.944 58.219 56.287 -0.020 0.000 0.931 56 K CB -0.498 32.006 32.500 0.008 0.000 0.714 56 K HN 0.442 nan 8.250 nan 0.000 0.440 57 T N 1.027 115.558 114.554 -0.039 0.000 2.708 57 T HA -0.153 4.197 4.350 0.000 0.000 0.266 57 T C 2.011 176.671 174.700 -0.066 0.000 1.037 57 T CA 1.441 63.513 62.100 -0.048 0.000 1.146 57 T CB -0.300 68.552 68.868 -0.027 0.000 0.865 57 T HN 0.343 nan 8.240 nan 0.000 0.435 58 A N 1.290 124.077 122.820 -0.056 0.000 1.902 58 A HA -0.110 4.210 4.320 0.000 0.000 0.217 58 A C 2.258 179.780 177.584 -0.104 0.000 1.181 58 A CA 1.994 53.992 52.037 -0.065 0.000 0.623 58 A CB -0.706 18.269 19.000 -0.042 0.000 0.818 58 A HN 0.419 nan 8.150 nan 0.000 0.443 59 M N 0.251 119.773 119.600 -0.131 0.000 2.117 59 M HA -0.051 4.429 4.480 0.000 0.000 0.262 59 M C 2.147 178.266 176.300 -0.302 0.000 1.065 59 M CA 1.718 56.881 55.300 -0.228 0.000 1.114 59 M CB -0.660 31.764 32.600 -0.293 0.000 1.361 59 M HN 0.387 nan 8.290 nan 0.000 0.408 60 A N -0.342 122.327 122.820 -0.252 0.000 1.908 60 A HA -0.006 4.314 4.320 0.000 0.000 0.218 60 A C 2.365 179.849 177.584 -0.167 0.000 1.181 60 A CA 2.163 54.066 52.037 -0.223 0.000 0.627 60 A CB -1.448 17.461 19.000 -0.151 0.000 0.818 60 A HN 0.642 nan 8.150 nan 0.000 0.445 61 A N -0.603 122.139 122.820 -0.130 0.000 1.930 61 A HA 0.165 4.485 4.320 0.000 0.000 0.217 61 A C 2.387 179.905 177.584 -0.109 0.000 1.175 61 A CA 1.825 53.801 52.037 -0.102 0.000 0.627 61 A CB -1.303 17.649 19.000 -0.080 0.000 0.815 61 A HN 0.710 nan 8.150 nan 0.000 0.443 62 G N 0.160 108.883 108.800 -0.128 0.000 2.421 62 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 62 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 62 G C 1.522 176.346 174.900 -0.127 0.000 1.171 62 G CA 1.143 46.169 45.100 -0.122 0.000 0.775 62 G HN 0.466 nan 8.290 nan 0.000 0.543 63 I N 0.896 121.360 120.570 -0.175 0.000 2.179 63 I HA -0.146 4.024 4.170 0.000 0.000 0.242 63 I C 2.339 178.394 176.117 -0.104 0.000 1.088 63 I CA 1.353 62.557 61.300 -0.160 0.000 1.357 63 I CB -0.206 37.643 38.000 -0.252 0.000 1.051 63 I HN 0.043 nan 8.210 nan 0.000 0.409 64 D N 0.827 121.165 120.400 -0.103 0.000 2.144 64 D HA -0.140 4.500 4.640 0.000 0.000 0.199 64 D C 2.233 178.495 176.300 -0.063 0.000 0.984 64 D CA 1.464 55.420 54.000 -0.073 0.000 0.834 64 D CB -0.165 40.594 40.800 -0.070 0.000 0.955 64 D HN 0.343 nan 8.370 nan 0.000 0.465 65 A N 0.269 123.046 122.820 -0.072 0.000 1.902 65 A HA -0.127 4.193 4.320 0.000 0.000 0.217 65 A C 2.280 179.826 177.584 -0.063 0.000 1.181 65 A CA 0.872 52.868 52.037 -0.068 0.000 0.623 65 A CB -0.695 18.258 19.000 -0.078 0.000 0.818 65 A HN 0.202 nan 8.150 nan 0.000 0.443 66 I N 0.067 120.600 120.570 -0.063 0.000 2.179 66 I HA -0.310 3.860 4.170 0.000 0.000 0.242 66 I C 2.110 178.207 176.117 -0.034 0.000 1.088 66 I CA 1.772 63.043 61.300 -0.049 0.000 1.357 66 I CB -0.517 37.461 38.000 -0.037 0.000 1.051 66 I HN 0.436 nan 8.210 nan 0.000 0.409 67 N N 0.217 118.898 118.700 -0.032 0.000 2.381 67 N HA -0.107 4.633 4.740 0.000 0.000 0.182 67 N C 1.701 177.198 175.510 -0.022 0.000 1.025 67 N CA 0.515 53.553 53.050 -0.021 0.000 0.888 67 N CB -0.001 38.474 38.487 -0.020 0.000 0.965 67 N HN 0.285 nan 8.380 nan 0.000 0.438 68 R N 0.118 120.600 120.500 -0.030 0.000 2.275 68 R HA 0.084 4.425 4.340 0.000 0.000 0.199 68 R C 0.054 176.337 176.300 -0.028 0.000 0.989 68 R CA 0.450 56.534 56.100 -0.028 0.000 1.016 68 R CB 0.230 30.510 30.300 -0.033 0.000 0.918 68 R HN 0.062 nan 8.270 nan 0.000 0.473 69 T N 1.956 116.491 114.554 -0.032 0.000 2.832 69 T HA 0.062 4.412 4.350 0.000 0.000 0.296 69 T C -0.012 174.675 174.700 -0.020 0.000 0.968 69 T CA -0.351 61.729 62.100 -0.033 0.000 1.107 69 T CB 1.351 70.191 68.868 -0.047 0.000 0.916 69 T HN -0.017 nan 8.240 nan 0.000 0.517 70 E N 2.040 122.230 120.200 -0.017 0.000 2.498 70 E HA 0.142 4.492 4.350 0.000 0.000 0.252 70 E C 1.374 177.973 176.600 -0.002 0.000 1.025 70 E CA 0.833 57.228 56.400 -0.008 0.000 0.938 70 E CB 0.328 30.024 29.700 -0.007 0.000 0.947 70 E HN 1.072 nan 8.360 nan 0.000 0.478 71 G N 2.416 111.218 108.800 0.004 0.000 2.176 71 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 71 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 71 G C 0.389 175.300 174.900 0.018 0.000 0.979 71 G CA 0.202 45.310 45.100 0.013 0.000 0.641 71 G HN 0.782 nan 8.290 nan 0.000 0.530 72 A N -0.304 122.522 122.820 0.009 0.000 2.306 72 A HA 0.756 5.076 4.320 0.000 0.000 0.330 72 A C -0.391 177.202 177.584 0.016 0.000 1.146 72 A CA -0.182 51.863 52.037 0.014 0.000 0.827 72 A CB 1.130 20.127 19.000 -0.005 0.000 1.178 72 A HN 0.224 nan 8.150 nan 0.000 0.490 73 D N 0.128 120.545 120.400 0.027 0.000 2.753 73 D HA 0.339 4.980 4.640 0.000 0.000 0.224 73 D C -1.092 175.234 176.300 0.044 0.000 1.213 73 D CA -0.263 53.756 54.000 0.031 0.000 0.833 73 D CB 2.090 42.910 40.800 0.034 0.000 1.607 73 D HN 0.220 nan 8.370 nan 0.000 0.463 74 V N 3.026 122.970 119.914 0.050 0.000 2.470 74 V HA 0.052 4.172 4.120 0.000 0.000 0.276 74 V C 1.453 177.605 176.094 0.098 0.000 1.040 74 V CA 0.076 62.424 62.300 0.080 0.000 1.008 74 V CB 1.090 32.969 31.823 0.094 0.000 0.990 74 V HN 0.375 nan 8.190 nan 0.000 0.477 75 K N 2.142 122.600 120.400 0.098 0.000 2.166 75 K HA 0.169 4.489 4.320 0.000 0.000 0.201 75 K C 0.797 177.448 176.600 0.086 0.000 1.052 75 K CA 0.732 57.067 56.287 0.080 0.000 0.969 75 K CB 0.444 32.983 32.500 0.065 0.000 0.761 75 K HN 0.736 nan 8.250 nan 0.000 0.459 76 T N -0.179 114.448 114.554 0.122 0.000 2.893 76 T HA 0.457 4.808 4.350 0.000 0.000 0.337 76 T C -2.268 172.553 174.700 0.201 0.000 1.587 76 T CA -0.912 61.242 62.100 0.091 0.000 1.066 76 T CB 0.863 69.743 68.868 0.019 0.000 1.414 76 T HN 0.269 nan 8.240 nan 0.000 0.488 77 W N 2.886 124.188 121.300 0.005 0.000 3.146 77 W HA 0.777 5.437 4.660 0.000 0.000 0.319 77 W C -2.597 173.923 176.519 0.003 0.000 1.258 77 W CA -0.926 56.422 57.345 0.004 0.000 1.189 77 W CB 0.449 29.910 29.460 0.003 0.000 1.412 77 W HN 0.722 nan 8.180 nan 0.000 0.567 78 V N 2.637 122.678 119.914 0.211 0.000 3.178 78 V HA 0.656 4.776 4.120 0.000 0.000 0.302 78 V C -1.376 174.873 176.094 0.259 0.000 1.262 78 V CA -1.036 61.278 62.300 0.023 0.000 1.030 78 V CB 2.612 34.389 31.823 -0.076 0.000 1.074 78 V HN 0.554 nan 8.190 nan 0.000 0.438 79 I N 5.336 126.028 120.570 0.203 0.000 2.498 79 I HA 0.530 4.700 4.170 0.000 0.000 0.290 79 I C -1.055 175.115 176.117 0.089 0.000 1.032 79 I CA -0.670 60.737 61.300 0.177 0.000 1.073 79 I CB 2.027 40.169 38.000 0.238 0.000 1.251 79 I HN 0.325 nan 8.210 nan 0.000 0.426 80 I N 7.888 128.499 120.570 0.069 0.000 2.390 80 I HA 0.274 4.444 4.170 0.000 0.000 0.283 80 I C -1.860 174.289 176.117 0.052 0.000 1.016 80 I CA -2.157 59.172 61.300 0.048 0.000 1.151 80 I CB 1.154 39.176 38.000 0.038 0.000 1.293 80 I HN 0.265 nan 8.210 nan 0.000 0.458 81 P HA -0.056 nan 4.420 nan 0.000 0.216 81 P C 0.187 177.515 177.300 0.047 0.000 1.150 81 P CA 1.437 64.567 63.100 0.049 0.000 0.837 81 P CB 0.290 32.016 31.700 0.044 0.000 0.786 82 R N -1.037 119.491 120.500 0.046 0.000 2.655 82 R HA 0.256 4.596 4.340 0.000 0.000 0.261 82 R C -2.536 173.797 176.300 0.054 0.000 1.624 82 R CA -1.288 54.839 56.100 0.045 0.000 1.655 82 R CB 0.687 31.011 30.300 0.040 0.000 1.356 82 R HN 0.165 nan 8.270 nan 0.000 0.684 83 P HA -0.031 nan 4.420 nan 0.000 0.268 83 P C -0.404 176.951 177.300 0.092 0.000 1.204 83 P CA 0.013 63.155 63.100 0.071 0.000 0.768 83 P CB 0.634 32.366 31.700 0.053 0.000 0.842 84 H N 1.188 120.267 119.070 0.015 0.000 2.790 84 H HA 0.016 4.572 4.556 0.000 0.000 0.358 84 H C 1.390 176.728 175.328 0.017 0.000 1.103 84 H CA 0.497 56.554 56.048 0.015 0.000 1.426 84 H CB 0.766 30.534 29.762 0.010 0.000 1.424 84 H HN 0.458 nan 8.280 nan 0.000 0.599 85 E N 2.363 122.469 120.200 -0.156 0.000 2.153 85 E HA -0.252 4.098 4.350 0.000 0.000 0.194 85 E C 1.709 178.378 176.600 0.115 0.000 0.988 85 E CA 1.123 57.511 56.400 -0.019 0.000 0.811 85 E CB 0.009 29.653 29.700 -0.093 0.000 0.746 85 E HN 0.727 nan 8.360 nan 0.000 0.466 86 N N -0.050 118.835 118.700 0.309 0.000 2.166 86 N HA -0.154 4.586 4.740 0.000 0.000 0.186 86 N C 1.747 177.327 175.510 0.116 0.000 1.019 86 N CA 0.743 53.916 53.050 0.205 0.000 0.856 86 N CB 0.261 38.868 38.487 0.200 0.000 0.993 86 N HN -0.054 nan 8.380 nan 0.000 0.426 87 V N 0.421 120.414 119.914 0.131 0.000 2.295 87 V HA -0.190 3.930 4.120 0.000 0.000 0.246 87 V C 2.274 178.397 176.094 0.048 0.000 1.049 87 V CA 1.281 63.622 62.300 0.067 0.000 1.024 87 V CB -0.467 31.397 31.823 0.069 0.000 0.648 87 V HN 0.187 nan 8.190 nan 0.000 0.447 88 V N 0.480 120.427 119.914 0.055 0.000 2.407 88 V HA -0.239 3.881 4.120 0.000 0.000 0.248 88 V C 2.696 178.808 176.094 0.030 0.000 1.055 88 V CA 1.933 64.252 62.300 0.032 0.000 1.049 88 V CB -1.193 30.653 31.823 0.039 0.000 0.662 88 V HN 0.555 nan 8.190 nan 0.000 0.455 89 A N -0.545 122.299 122.820 0.041 0.000 1.969 89 A HA -0.095 4.225 4.320 0.000 0.000 0.218 89 A C 2.302 179.900 177.584 0.024 0.000 1.169 89 A CA 2.020 54.078 52.037 0.035 0.000 0.635 89 A CB -0.332 18.693 19.000 0.042 0.000 0.810 89 A HN 0.369 nan 8.150 nan 0.000 0.445 90 V N -0.471 119.457 119.914 0.022 0.000 2.672 90 V HA 0.161 4.281 4.120 0.000 0.000 0.242 90 V C 0.976 177.072 176.094 0.002 0.000 1.059 90 V CA 0.397 62.703 62.300 0.011 0.000 1.081 90 V CB -0.346 31.482 31.823 0.009 0.000 0.752 90 V HN 0.382 nan 8.190 nan 0.000 0.472 91 L N 2.142 123.366 121.223 0.001 0.000 2.357 91 L HA 0.342 4.682 4.340 0.000 0.000 0.273 91 L C -1.926 174.936 176.870 -0.013 0.000 1.080 91 L CA -1.568 53.267 54.840 -0.007 0.000 0.803 91 L CB 0.839 42.894 42.059 -0.007 0.000 1.174 91 L HN 0.096 nan 8.230 nan 0.000 0.443 92 P HA 0.056 nan 4.420 nan 0.000 0.232 92 P C 0.404 177.681 177.300 -0.039 0.000 1.738 92 P CA 0.378 63.463 63.100 -0.026 0.000 0.948 92 P CB -0.483 31.198 31.700 -0.031 0.000 1.943 93 I N -4.153 116.386 120.570 -0.052 0.000 4.147 93 I HA 0.398 4.568 4.170 0.000 0.000 0.329 93 I C 0.069 176.080 176.117 -0.177 0.000 1.424 93 I CA -0.413 60.830 61.300 -0.095 0.000 1.127 93 I CB 0.230 38.190 38.000 -0.067 0.000 1.128 93 I HN -0.203 nan 8.210 nan 0.000 0.417 94 D N 1.358 121.683 120.400 -0.125 0.000 2.354 94 D HA 0.337 4.977 4.640 0.000 0.000 0.247 94 D C -0.163 176.025 176.300 -0.187 0.000 1.138 94 D CA -0.148 53.775 54.000 -0.128 0.000 0.958 94 D CB 0.953 41.760 40.800 0.011 0.000 1.144 94 D HN -0.004 nan 8.370 nan 0.000 0.458 95 F N 0.242 120.218 119.950 0.043 0.000 2.440 95 F HA 0.266 4.793 4.527 0.000 0.000 0.323 95 F C 1.292 177.122 175.800 0.049 0.000 1.192 95 F CA 0.010 58.041 58.000 0.051 0.000 1.252 95 F CB 0.656 39.684 39.000 0.048 0.000 1.214 95 F HN 0.184 nan 8.300 nan 0.000 0.578 96 S N -0.302 115.550 115.700 0.254 0.000 2.618 96 S HA 0.488 4.958 4.470 0.000 0.000 0.277 96 S C -2.485 172.201 174.600 0.144 0.000 1.138 96 S CA -1.408 56.887 58.200 0.158 0.000 0.844 96 S CB 1.941 65.210 63.200 0.116 0.000 1.127 96 S HN 0.199 nan 8.310 nan 0.000 0.474 97 P HA -0.088 nan 4.420 nan 0.000 0.216 97 P C 0.944 178.291 177.300 0.079 0.000 1.153 97 P CA 1.450 64.592 63.100 0.070 0.000 0.858 97 P CB -0.093 31.637 31.700 0.050 0.000 0.789 98 E N -0.612 119.648 120.200 0.101 0.000 2.219 98 E HA -0.138 4.212 4.350 0.000 0.000 0.198 98 E C 1.608 178.329 176.600 0.203 0.000 0.998 98 E CA 1.465 57.942 56.400 0.130 0.000 0.818 98 E CB -0.742 29.039 29.700 0.136 0.000 0.741 98 E HN 0.296 nan 8.360 nan 0.000 0.477 99 V N -2.885 117.170 119.914 0.235 0.000 3.427 99 V HA 0.214 4.334 4.120 0.000 0.000 0.305 99 V C 1.392 177.652 176.094 0.277 0.000 1.412 99 V CA -0.096 62.434 62.300 0.383 0.000 1.086 99 V CB 0.556 32.603 31.823 0.374 0.000 0.964 99 V HN -0.079 nan 8.190 nan 0.000 0.439 100 E N 1.949 122.223 120.200 0.123 0.000 2.110 100 E HA -0.086 4.264 4.350 0.000 0.000 0.193 100 E C -0.197 176.362 176.600 -0.068 0.000 0.988 100 E CA 1.837 58.252 56.400 0.024 0.000 0.804 100 E CB -1.338 28.357 29.700 -0.009 0.000 0.745 100 E HN 0.550 nan 8.360 nan 0.000 0.458 101 P HA -0.144 nan 4.420 nan 0.000 0.216 101 P C 1.146 178.243 177.300 -0.339 0.000 1.150 101 P CA 1.216 64.108 63.100 -0.347 0.000 0.837 101 P CB -0.225 31.109 31.700 -0.610 0.000 0.786 102 F N -1.113 118.860 119.950 0.038 0.000 2.367 102 F HA 0.067 4.594 4.527 0.000 0.000 0.298 102 F C 2.655 178.485 175.800 0.051 0.000 1.094 102 F CA 0.449 58.478 58.000 0.048 0.000 1.409 102 F CB -0.487 38.553 39.000 0.066 0.000 1.064 102 F HN -0.236 nan 8.300 nan 0.000 0.528 103 R N 1.049 121.653 120.500 0.173 0.000 2.092 103 R HA -0.149 4.191 4.340 0.000 0.000 0.231 103 R C 1.732 178.014 176.300 -0.029 0.000 1.119 103 R CA 1.675 57.802 56.100 0.045 0.000 0.970 103 R CB -0.139 30.045 30.300 -0.192 0.000 0.864 103 R HN 0.308 nan 8.270 nan 0.000 0.440 104 E N 0.340 120.514 120.200 -0.042 0.000 2.076 104 E HA 0.012 4.362 4.350 0.000 0.000 0.190 104 E C 0.780 177.368 176.600 -0.020 0.000 0.979 104 E CA 0.679 57.047 56.400 -0.053 0.000 0.807 104 E CB -0.040 29.618 29.700 -0.071 0.000 0.761 104 E HN 0.386 nan 8.360 nan 0.000 0.454 105 A N 0.000 122.822 122.820 0.003 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.053 52.037 0.027 0.000 0.836 105 A CB 0.000 19.035 19.000 0.058 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486