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 3aih_1_A DATA FIRST_RESID 109 DATA SEQUENCE PcLLKTKDWW TYEFcYGRHI QQYHMEDSEI KGEVLYLGYY QSAFDWDDXX DATA SEQUENCE XXXXXXXXXK RYHSQTYGNG SKcDLNGRPR EAEVRFLcDE GAGISGDYID DATA SEQUENCE RVDEPLScSY VLTIRTPRLc P 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.303 177.300 0.005 0.000 1.155 109 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 109 P CB 0.000 31.701 31.700 0.002 0.000 0.726 110 c N 1.644 120.249 118.600 0.008 0.000 2.662 110 c HA 0.294 4.866 4.570 0.003 0.000 0.420 110 c C 0.839 174.978 174.090 0.081 0.000 1.314 110 c CA -0.513 55.828 56.329 0.020 0.000 1.963 110 c CB -0.689 41.830 42.510 0.015 0.000 2.686 110 c HN 0.400 nan 8.230 nan 0.000 0.609 111 L N 3.242 124.555 121.223 0.149 0.000 2.375 111 L HA 0.595 4.937 4.340 0.003 0.000 0.271 111 L C -0.077 176.883 176.870 0.151 0.000 1.107 111 L CA -0.115 54.831 54.840 0.177 0.000 0.806 111 L CB 0.326 42.542 42.059 0.262 0.000 1.146 111 L HN 0.524 nan 8.230 nan 0.000 0.447 112 L N 3.089 124.383 121.223 0.119 0.000 2.388 112 L HA 0.639 4.981 4.340 0.003 0.000 0.264 112 L C -0.553 176.372 176.870 0.092 0.000 0.998 112 L CA -0.691 54.206 54.840 0.096 0.000 0.817 112 L CB 2.333 44.442 42.059 0.083 0.000 1.338 112 L HN 0.515 nan 8.230 nan 0.000 0.414 113 K N 0.820 121.278 120.400 0.096 0.000 2.557 113 K HA 0.480 4.801 4.320 0.003 0.000 0.257 113 K C -1.620 175.063 176.600 0.138 0.000 0.933 113 K CA -0.446 55.905 56.287 0.107 0.000 0.820 113 K CB 2.435 34.998 32.500 0.105 0.000 1.330 113 K HN 0.584 nan 8.250 nan 0.000 0.432 114 T N 3.408 118.022 114.554 0.100 0.000 2.795 114 T HA 0.293 4.644 4.350 0.003 0.000 0.282 114 T C -0.902 173.888 174.700 0.149 0.000 0.980 114 T CA -0.468 61.691 62.100 0.098 0.000 1.012 114 T CB 0.907 69.787 68.868 0.020 0.000 0.936 114 T HN 0.416 nan 8.240 nan 0.000 0.457 115 K N 4.179 124.721 120.400 0.236 0.000 2.579 115 K HA 0.268 4.589 4.320 0.003 0.000 0.250 115 K C -0.273 176.473 176.600 0.243 0.000 0.952 115 K CA -0.531 55.898 56.287 0.237 0.000 0.857 115 K CB 0.718 33.390 32.500 0.287 0.000 1.123 115 K HN 0.696 nan 8.250 nan 0.000 0.433 116 D N 3.025 123.525 120.400 0.166 0.000 4.049 116 D HA -0.371 4.271 4.640 0.003 0.000 0.154 116 D C 0.838 177.229 176.300 0.151 0.000 0.764 116 D CA 2.010 56.108 54.000 0.162 0.000 1.058 116 D CB -0.840 40.073 40.800 0.188 0.000 0.472 116 D HN 0.756 nan 8.370 nan 0.000 0.449 117 W N 1.699 122.936 121.300 -0.105 0.000 2.418 117 W HA 0.034 4.694 4.660 -0.001 0.000 0.292 117 W C 0.465 176.820 176.519 -0.274 0.000 1.213 117 W CA 0.321 57.463 57.345 -0.338 0.000 1.283 117 W CB -0.037 28.953 29.460 -0.782 0.000 1.119 117 W HN 0.195 nan 8.180 nan 0.000 0.542 118 W N 1.331 122.698 121.300 0.112 0.000 2.417 118 W HA 0.261 4.925 4.660 0.007 0.000 0.317 118 W C -0.065 176.223 176.519 -0.384 0.000 1.121 118 W CA -0.393 56.832 57.345 -0.201 0.000 1.208 118 W CB 1.064 30.326 29.460 -0.331 0.000 1.253 118 W HN -0.521 nan 8.180 nan 0.000 0.533 119 T N 2.734 117.137 114.554 -0.251 0.000 2.829 119 T HA 0.351 4.703 4.350 0.003 0.000 0.282 119 T C -1.222 173.016 174.700 -0.770 0.000 0.990 119 T CA -0.385 61.492 62.100 -0.371 0.000 1.028 119 T CB 0.437 69.143 68.868 -0.269 0.000 0.951 119 T HN 0.073 nan 8.240 nan 0.000 0.460 120 Y N 1.458 121.601 120.300 -0.262 0.000 2.352 120 Y HA 0.464 5.016 4.550 0.004 0.000 0.339 120 Y C 0.524 176.292 175.900 -0.222 0.000 0.992 120 Y CA -0.964 56.966 58.100 -0.284 0.000 1.100 120 Y CB 1.480 39.836 38.460 -0.173 0.000 1.192 120 Y HN 0.571 nan 8.280 nan 0.000 0.458 121 E N 3.762 123.904 120.200 -0.096 0.000 2.185 121 E HA 0.296 4.647 4.350 0.003 0.000 0.261 121 E C -1.895 174.752 176.600 0.079 0.000 0.879 121 E CA -0.746 55.670 56.400 0.026 0.000 0.756 121 E CB 0.857 30.613 29.700 0.093 0.000 1.152 121 E HN 0.505 nan 8.360 nan 0.000 0.416 122 F N 5.688 125.606 119.950 -0.053 0.000 2.361 122 F HA 0.379 4.908 4.527 0.002 0.000 0.364 122 F C -1.110 174.666 175.800 -0.040 0.000 1.117 122 F CA -1.010 56.933 58.000 -0.095 0.000 1.071 122 F CB 0.534 39.476 39.000 -0.098 0.000 1.188 122 F HN 0.407 nan 8.300 nan 0.000 0.464 123 c N 7.168 125.402 118.600 -0.611 0.000 2.225 123 c HA 0.227 4.799 4.570 0.003 0.000 0.323 123 c C -0.280 173.373 174.090 -0.729 0.000 1.164 123 c CA -1.039 54.946 56.329 -0.573 0.000 1.565 123 c CB -1.268 40.903 42.510 -0.564 0.000 2.124 123 c HN 0.787 nan 8.230 nan 0.000 0.461 124 Y N 2.544 122.327 120.300 -0.862 0.000 2.721 124 Y HA 0.336 4.888 4.550 0.003 0.000 0.329 124 Y C 1.419 177.135 175.900 -0.306 0.000 1.211 124 Y CA 2.085 59.791 58.100 -0.658 0.000 1.512 124 Y CB 0.374 38.665 38.460 -0.282 0.000 1.249 124 Y HN 1.049 nan 8.280 nan 0.000 0.549 125 G N 5.153 113.689 108.800 -0.439 0.000 2.155 125 G HA2 -0.294 3.668 3.960 0.003 0.000 0.257 125 G HA3 -0.294 3.668 3.960 0.003 0.000 0.257 125 G C 0.914 175.589 174.900 -0.376 0.000 0.983 125 G CA 0.706 45.391 45.100 -0.691 0.000 0.676 125 G HN 0.660 nan 8.290 nan 0.000 0.528 126 R N -0.893 119.565 120.500 -0.069 0.000 3.199 126 R HA 0.305 4.646 4.340 0.003 0.000 0.158 126 R C 0.921 177.363 176.300 0.238 0.000 1.302 126 R CA 0.940 57.042 56.100 0.002 0.000 1.139 126 R CB 0.421 30.535 30.300 -0.310 0.000 1.304 126 R HN 0.801 nan 8.270 nan 0.000 0.483 127 H N -0.599 118.605 119.070 0.223 0.000 2.932 127 H HA 0.492 5.049 4.556 0.003 0.000 0.307 127 H C -1.022 174.175 175.328 -0.218 0.000 1.391 127 H CA -0.816 55.303 56.048 0.118 0.000 1.130 127 H CB 1.379 31.114 29.762 -0.046 0.000 1.836 127 H HN -0.016 nan 8.280 nan 0.000 0.522 128 I N 1.182 121.670 120.570 -0.138 0.000 2.509 128 I HA 0.311 4.482 4.170 0.003 0.000 0.293 128 I C -0.652 175.277 176.117 -0.313 0.000 1.020 128 I CA -0.576 60.594 61.300 -0.216 0.000 1.088 128 I CB 2.406 40.222 38.000 -0.307 0.000 1.267 128 I HN 0.411 nan 8.210 nan 0.000 0.430 129 Q N 4.325 123.971 119.800 -0.256 0.000 2.423 129 Q HA 0.513 4.854 4.340 0.003 0.000 0.278 129 Q C -1.337 174.442 176.000 -0.368 0.000 1.097 129 Q CA -0.819 54.780 55.803 -0.340 0.000 0.809 129 Q CB 3.421 32.029 28.738 -0.216 0.000 1.391 129 Q HN 0.513 nan 8.270 nan 0.000 0.428 130 Q N 2.108 121.663 119.800 -0.408 0.000 2.285 130 Q HA 0.524 4.865 4.340 0.003 0.000 0.269 130 Q C -1.973 173.840 176.000 -0.311 0.000 1.030 130 Q CA -0.527 54.897 55.803 -0.632 0.000 0.788 130 Q CB 1.395 29.686 28.738 -0.745 0.000 1.266 130 Q HN 0.654 nan 8.270 nan 0.000 0.438 131 Y N -0.586 119.759 120.300 0.075 0.000 2.713 131 Y HA 0.549 5.100 4.550 0.002 0.000 0.335 131 Y C -1.859 174.231 175.900 0.316 0.000 1.222 131 Y CA -1.325 56.967 58.100 0.320 0.000 1.061 131 Y CB 0.772 39.294 38.460 0.104 0.000 1.314 131 Y HN 0.714 nan 8.280 nan 0.000 0.453 132 H N 1.439 120.689 119.070 0.301 0.000 2.492 132 H HA 0.726 5.283 4.556 0.001 0.000 0.345 132 H C -1.386 173.878 175.328 -0.107 0.000 1.136 132 H CA -1.060 54.861 56.048 -0.210 0.000 1.202 132 H CB 1.663 30.994 29.762 -0.718 0.000 1.524 132 H HN 0.864 nan 8.280 nan 0.000 0.506 133 M N 3.430 122.504 119.600 -0.877 0.000 2.268 133 M HA 0.306 4.788 4.480 0.003 0.000 0.344 133 M C -1.177 174.631 176.300 -0.821 0.000 1.106 133 M CA -0.405 54.553 55.300 -0.569 0.000 1.010 133 M CB 1.259 33.665 32.600 -0.324 0.000 1.649 133 M HN 0.657 nan 8.290 nan 0.000 0.443 134 E N 2.582 122.528 120.200 -0.423 0.000 2.224 134 E HA 0.388 4.739 4.350 0.003 0.000 0.265 134 E C -0.545 175.957 176.600 -0.164 0.000 0.878 134 E CA 0.117 56.349 56.400 -0.280 0.000 0.759 134 E CB 0.981 30.587 29.700 -0.156 0.000 1.164 134 E HN 0.792 nan 8.360 nan 0.000 0.414 135 D N 2.146 122.466 120.400 -0.133 0.000 4.428 135 D HA -0.224 4.418 4.640 0.003 0.000 0.207 135 D C -0.085 176.161 176.300 -0.090 0.000 0.964 135 D CA 2.048 55.994 54.000 -0.089 0.000 2.109 135 D CB -1.008 39.754 40.800 -0.063 0.000 1.140 135 D HN 0.412 nan 8.370 nan 0.000 0.408 136 S N 0.590 116.237 115.700 -0.089 0.000 2.952 136 S HA 0.204 4.675 4.470 0.003 0.000 0.238 136 S C -0.780 173.769 174.600 -0.085 0.000 0.780 136 S CA -0.411 57.741 58.200 -0.079 0.000 1.150 136 S CB 1.477 64.645 63.200 -0.054 0.000 1.320 136 S HN 0.304 nan 8.310 nan 0.000 0.540 137 E N 0.893 121.029 120.200 -0.107 0.000 2.277 137 E HA 0.511 4.863 4.350 0.003 0.000 0.266 137 E C -0.830 175.684 176.600 -0.143 0.000 0.901 137 E CA -0.803 55.531 56.400 -0.109 0.000 0.782 137 E CB 1.714 31.364 29.700 -0.083 0.000 1.228 137 E HN 0.201 nan 8.360 nan 0.000 0.424 138 I N 2.826 123.293 120.570 -0.172 0.000 2.406 138 I HA 0.037 4.208 4.170 0.003 0.000 0.293 138 I C -0.126 175.936 176.117 -0.091 0.000 1.101 138 I CA -0.317 60.867 61.300 -0.193 0.000 1.334 138 I CB 0.076 37.853 38.000 -0.372 0.000 1.421 138 I HN 0.111 nan 8.210 nan 0.000 0.513 139 K N 6.144 126.512 120.400 -0.054 0.000 2.220 139 K HA 0.474 4.796 4.320 0.003 0.000 0.283 139 K C 0.492 177.154 176.600 0.102 0.000 1.098 139 K CA 0.102 56.404 56.287 0.025 0.000 0.928 139 K CB 0.193 32.721 32.500 0.047 0.000 1.214 139 K HN 0.915 nan 8.250 nan 0.000 0.442 140 G N 2.962 111.812 108.800 0.083 0.000 2.418 140 G HA2 -0.214 3.748 3.960 0.003 0.000 0.206 140 G HA3 -0.214 3.748 3.960 0.003 0.000 0.206 140 G C -1.323 173.653 174.900 0.126 0.000 1.202 140 G CA -0.644 44.528 45.100 0.120 0.000 1.061 140 G HN 0.530 nan 8.290 nan 0.000 0.563 141 E N -0.384 119.918 120.200 0.171 0.000 2.452 141 E HA 0.428 4.780 4.350 0.003 0.000 0.261 141 E C 0.000 176.738 176.600 0.230 0.000 0.987 141 E CA -0.438 56.071 56.400 0.182 0.000 0.926 141 E CB 1.240 31.063 29.700 0.205 0.000 0.934 141 E HN 0.660 nan 8.360 nan 0.000 0.452 142 V N 4.785 124.811 119.914 0.188 0.000 2.370 142 V HA 0.227 4.348 4.120 0.003 0.000 0.279 142 V C -0.093 176.124 176.094 0.206 0.000 1.029 142 V CA -0.626 61.810 62.300 0.226 0.000 0.870 142 V CB 0.593 32.513 31.823 0.161 0.000 0.984 142 V HN 0.574 nan 8.190 nan 0.000 0.451 143 L N 5.049 126.345 121.223 0.123 0.000 2.325 143 L HA 0.500 4.842 4.340 0.003 0.000 0.279 143 L C -0.975 175.905 176.870 0.016 0.000 1.054 143 L CA -0.658 54.211 54.840 0.048 0.000 0.804 143 L CB 1.216 43.195 42.059 -0.132 0.000 1.200 143 L HN 0.485 nan 8.230 nan 0.000 0.436 144 Y N 2.773 122.986 120.300 -0.145 0.000 2.367 144 Y HA 0.158 4.709 4.550 0.002 0.000 0.342 144 Y C 0.673 176.456 175.900 -0.195 0.000 0.979 144 Y CA -0.469 57.498 58.100 -0.223 0.000 1.161 144 Y CB 1.298 39.559 38.460 -0.331 0.000 1.155 144 Y HN 0.438 nan 8.280 nan 0.000 0.503 145 L N 2.616 123.723 121.223 -0.193 0.000 2.191 145 L HA 0.098 4.439 4.340 0.003 0.000 0.212 145 L C 1.199 178.065 176.870 -0.006 0.000 1.103 145 L CA 1.257 55.964 54.840 -0.220 0.000 0.769 145 L CB -0.911 40.882 42.059 -0.442 0.000 0.908 145 L HN 0.812 nan 8.230 nan 0.000 0.438 146 G N -3.573 105.238 108.800 0.018 0.000 2.340 146 G HA2 0.269 4.230 3.960 0.003 0.000 0.298 146 G HA3 0.269 4.230 3.960 0.003 0.000 0.298 146 G C -1.928 173.116 174.900 0.239 0.000 1.498 146 G CA -0.825 44.390 45.100 0.193 0.000 0.847 146 G HN -0.196 nan 8.290 nan 0.000 0.594 147 Y N -0.478 120.090 120.300 0.446 0.000 2.446 147 Y HA 0.551 5.103 4.550 0.003 0.000 0.338 147 Y C 0.379 176.474 175.900 0.325 0.000 1.055 147 Y CA -0.680 57.704 58.100 0.473 0.000 1.101 147 Y CB 1.761 40.405 38.460 0.308 0.000 1.221 147 Y HN 0.685 nan 8.280 nan 0.000 0.460 148 Y N 2.416 122.882 120.300 0.277 0.000 2.810 148 Y HA -0.087 4.464 4.550 0.003 0.000 0.332 148 Y C 0.845 176.640 175.900 -0.175 0.000 1.243 148 Y CA 0.714 58.614 58.100 -0.334 0.000 1.537 148 Y CB 0.530 38.864 38.460 -0.211 0.000 1.265 148 Y HN 0.807 nan 8.280 nan 0.000 0.572 149 Q N 2.794 121.848 119.800 -1.244 0.000 2.527 149 Q HA 0.201 4.542 4.340 0.003 0.000 0.252 149 Q C -0.647 174.776 176.000 -0.961 0.000 0.827 149 Q CA 0.524 55.837 55.803 -0.817 0.000 0.979 149 Q CB 0.635 29.142 28.738 -0.386 0.000 1.248 149 Q HN 0.737 nan 8.270 nan 0.000 0.578 150 S N -1.193 113.869 115.700 -1.064 0.000 2.565 150 S HA 0.872 5.344 4.470 0.003 0.000 0.269 150 S C -1.554 172.937 174.600 -0.182 0.000 1.153 150 S CA -0.325 57.597 58.200 -0.463 0.000 0.835 150 S CB 1.894 64.975 63.200 -0.199 0.000 1.122 150 S HN 0.238 nan 8.310 nan 0.000 0.462 151 A N 1.069 123.928 122.820 0.065 0.000 2.574 151 A HA 0.827 5.149 4.320 0.003 0.000 0.297 151 A C -1.803 175.859 177.584 0.130 0.000 1.062 151 A CA -0.613 51.482 52.037 0.097 0.000 0.686 151 A CB 1.319 20.405 19.000 0.142 0.000 1.285 151 A HN 1.478 nan 8.150 nan 0.000 0.403 152 F N 1.216 121.095 119.950 -0.119 0.000 2.529 152 F HA 0.665 5.194 4.527 0.003 0.000 0.320 152 F C -0.875 174.856 175.800 -0.115 0.000 1.118 152 F CA -0.550 57.437 58.000 -0.022 0.000 0.915 152 F CB 1.916 40.985 39.000 0.116 0.000 1.161 152 F HN 0.629 nan 8.300 nan 0.000 0.445 153 D N 5.297 125.284 120.400 -0.688 0.000 2.498 153 D HA 0.295 4.937 4.640 0.003 0.000 0.247 153 D C -1.931 174.066 176.300 -0.505 0.000 1.070 153 D CA -0.175 53.602 54.000 -0.370 0.000 0.842 153 D CB 1.394 42.154 40.800 -0.067 0.000 1.361 153 D HN 0.567 nan 8.370 nan 0.000 0.484 154 W N 4.044 125.192 121.300 -0.254 0.000 2.883 154 W HA 0.507 5.168 4.660 0.003 0.000 0.335 154 W C -1.872 174.648 176.519 0.001 0.000 1.083 154 W CA -0.664 56.604 57.345 -0.129 0.000 1.233 154 W CB 2.015 31.507 29.460 0.054 0.000 1.412 154 W HN 0.379 nan 8.180 nan 0.000 0.490 155 D N 4.917 124.899 120.400 -0.697 0.000 2.354 155 D HA 0.273 4.914 4.640 0.003 0.000 0.230 155 D C -0.949 175.094 176.300 -0.429 0.000 1.361 155 D CA 0.423 54.199 54.000 -0.373 0.000 0.992 155 D CB 0.646 41.326 40.800 -0.201 0.000 1.409 155 D HN 0.425 nan 8.370 nan 0.000 0.573 169 R N 0.001 120.680 120.500 0.300 0.000 2.686 169 R HA 0.566 4.908 4.340 0.003 0.000 0.283 169 R C -1.873 174.668 176.300 0.402 0.000 0.978 169 R CA -0.767 55.518 56.100 0.309 0.000 0.897 169 R CB 2.258 32.655 30.300 0.161 0.000 1.192 169 R HN 0.237 nan 8.270 nan 0.000 0.457 170 Y N 1.046 121.512 120.300 0.278 0.000 2.521 170 Y HA 0.371 4.923 4.550 0.003 0.000 0.332 170 Y C -1.735 174.333 175.900 0.280 0.000 1.121 170 Y CA -0.659 57.605 58.100 0.273 0.000 1.037 170 Y CB 2.016 40.648 38.460 0.287 0.000 1.330 170 Y HN 0.787 nan 8.280 nan 0.000 0.452 171 H N 2.546 121.371 119.070 -0.408 0.000 3.087 171 H HA 0.665 5.222 4.556 0.003 0.000 0.348 171 H C -1.728 173.478 175.328 -0.204 0.000 1.092 171 H CA -0.140 55.762 56.048 -0.243 0.000 1.285 171 H CB 1.586 31.139 29.762 -0.349 0.000 1.875 171 H HN 0.691 nan 8.280 nan 0.000 0.512 172 S N 3.958 119.553 115.700 -0.175 0.000 2.549 172 S HA 0.628 5.100 4.470 0.003 0.000 0.280 172 S C -1.092 173.611 174.600 0.172 0.000 1.109 172 S CA -1.051 57.238 58.200 0.148 0.000 0.905 172 S CB 2.713 66.025 63.200 0.187 0.000 1.081 172 S HN 0.690 nan 8.310 nan 0.000 0.477 173 Q N 0.552 120.570 119.800 0.363 0.000 2.423 173 Q HA 0.718 5.059 4.340 0.003 0.000 0.278 173 Q C -1.115 175.028 176.000 0.238 0.000 1.097 173 Q CA -0.942 55.042 55.803 0.302 0.000 0.809 173 Q CB 2.543 31.599 28.738 0.530 0.000 1.391 173 Q HN 0.909 nan 8.270 nan 0.000 0.428 174 T N -1.674 112.891 114.554 0.020 0.000 2.887 174 T HA 0.708 5.059 4.350 0.003 0.000 0.288 174 T C -1.210 173.372 174.700 -0.197 0.000 1.021 174 T CA -0.490 61.632 62.100 0.036 0.000 1.000 174 T CB 0.819 69.682 68.868 -0.007 0.000 1.034 174 T HN 0.453 nan 8.240 nan 0.000 0.467 175 Y N 0.089 120.427 120.300 0.064 0.000 2.442 175 Y HA 0.696 5.248 4.550 0.003 0.000 0.344 175 Y C 0.628 176.593 175.900 0.108 0.000 0.976 175 Y CA -0.772 57.388 58.100 0.101 0.000 1.040 175 Y CB 2.837 41.386 38.460 0.149 0.000 1.228 175 Y HN 1.225 nan 8.280 nan 0.000 0.451 176 G N 0.659 109.614 108.800 0.259 0.000 2.798 176 G HA2 0.305 4.267 3.960 0.003 0.000 0.286 176 G HA3 0.305 4.267 3.960 0.003 0.000 0.286 176 G C -0.873 174.205 174.900 0.297 0.000 1.389 176 G CA -1.196 44.032 45.100 0.213 0.000 0.894 176 G HN 0.690 nan 8.290 nan 0.000 0.488 177 N N -0.746 118.091 118.700 0.228 0.000 2.714 177 N HA -0.162 4.580 4.740 0.003 0.000 0.252 177 N C 0.865 176.601 175.510 0.377 0.000 1.014 177 N CA 1.034 54.236 53.050 0.254 0.000 0.735 177 N CB -0.881 37.728 38.487 0.203 0.000 0.924 177 N HN 0.985 nan 8.380 nan 0.000 0.540 178 G N -0.381 108.583 108.800 0.273 0.000 2.494 178 G HA2 0.368 4.330 3.960 0.003 0.000 0.270 178 G HA3 0.368 4.330 3.960 0.003 0.000 0.270 178 G C 0.008 175.016 174.900 0.180 0.000 1.423 178 G CA -0.261 44.969 45.100 0.217 0.000 1.055 178 G HN 0.226 nan 8.290 nan 0.000 0.536 179 S N 0.735 116.519 115.700 0.141 0.000 2.549 179 S HA 0.150 4.622 4.470 0.003 0.000 0.286 179 S C 0.320 174.976 174.600 0.095 0.000 1.314 179 S CA -0.348 57.914 58.200 0.103 0.000 1.062 179 S CB 0.660 63.912 63.200 0.088 0.000 0.865 179 S HN 0.377 nan 8.310 nan 0.000 0.498 180 K N 1.237 121.683 120.400 0.077 0.000 2.550 180 K HA -0.041 4.281 4.320 0.003 0.000 0.280 180 K C 0.207 176.846 176.600 0.063 0.000 0.987 180 K CA 0.033 56.360 56.287 0.065 0.000 1.048 180 K CB 0.055 32.586 32.500 0.051 0.000 0.879 180 K HN 0.661 nan 8.250 nan 0.000 0.491 181 c N 4.047 122.682 118.600 0.059 0.000 2.527 181 c HA 0.066 4.638 4.570 0.003 0.000 0.396 181 c C 1.555 175.670 174.090 0.042 0.000 1.289 181 c CA -0.595 55.766 56.329 0.053 0.000 2.047 181 c CB -0.452 42.083 42.510 0.042 0.000 2.568 181 c HN 0.860 nan 8.230 nan 0.000 0.573 182 D N 3.683 124.109 120.400 0.043 0.000 2.277 182 D HA -0.106 4.536 4.640 0.003 0.000 0.208 182 D C 1.540 177.856 176.300 0.027 0.000 0.962 182 D CA 0.634 54.656 54.000 0.036 0.000 0.865 182 D CB -0.187 40.638 40.800 0.041 0.000 0.939 182 D HN 0.412 nan 8.370 nan 0.000 0.510 183 L N 1.221 122.458 121.223 0.024 0.000 2.093 183 L HA 0.000 4.342 4.340 0.003 0.000 0.208 183 L C 1.511 178.388 176.870 0.011 0.000 1.085 183 L CA 1.506 56.355 54.840 0.014 0.000 0.755 183 L CB -1.088 40.976 42.059 0.008 0.000 0.904 183 L HN 0.441 nan 8.230 nan 0.000 0.435 184 N N -3.361 115.348 118.700 0.014 0.000 2.082 184 N HA 0.071 4.813 4.740 0.003 0.000 0.228 184 N C 1.234 176.754 175.510 0.017 0.000 1.341 184 N CA 0.611 53.668 53.050 0.012 0.000 0.873 184 N CB 0.889 39.380 38.487 0.006 0.000 1.137 184 N HN 0.151 nan 8.380 nan 0.000 0.505 185 G N 1.742 110.556 108.800 0.023 0.000 2.200 185 G HA2 -0.350 3.612 3.960 0.003 0.000 0.267 185 G HA3 -0.350 3.612 3.960 0.003 0.000 0.267 185 G C -0.024 174.894 174.900 0.030 0.000 0.993 185 G CA 0.313 45.429 45.100 0.026 0.000 0.701 185 G HN 0.415 nan 8.290 nan 0.000 0.524 186 R N 0.510 121.029 120.500 0.031 0.000 2.404 186 R HA 0.405 4.747 4.340 0.003 0.000 0.291 186 R C -2.262 174.070 176.300 0.055 0.000 1.025 186 R CA -1.867 54.255 56.100 0.037 0.000 0.991 186 R CB 0.815 31.132 30.300 0.030 0.000 1.053 186 R HN 0.061 nan 8.270 nan 0.000 0.479 187 P HA -0.001 nan 4.420 nan 0.000 0.267 187 P C -0.577 176.791 177.300 0.113 0.000 1.200 187 P CA 0.116 63.273 63.100 0.095 0.000 0.772 187 P CB 0.528 32.291 31.700 0.104 0.000 0.855 188 R N 1.818 122.404 120.500 0.144 0.000 2.694 188 R HA 0.207 4.549 4.340 0.003 0.000 0.268 188 R C 0.735 177.156 176.300 0.201 0.000 1.061 188 R CA 0.227 56.446 56.100 0.198 0.000 1.133 188 R CB 0.180 30.623 30.300 0.238 0.000 1.020 188 R HN 0.608 nan 8.270 nan 0.000 0.475 189 E N 0.328 120.669 120.200 0.236 0.000 2.383 189 E HA 0.700 5.051 4.350 0.003 0.000 0.275 189 E C -1.835 174.926 176.600 0.269 0.000 0.918 189 E CA -1.245 55.282 56.400 0.212 0.000 0.764 189 E CB 2.069 31.853 29.700 0.139 0.000 1.252 189 E HN 0.557 nan 8.360 nan 0.000 0.449 190 A N 2.048 125.013 122.820 0.242 0.000 2.515 190 A HA 0.584 4.906 4.320 0.003 0.000 0.298 190 A C -1.165 176.548 177.584 0.216 0.000 1.059 190 A CA -0.784 51.385 52.037 0.220 0.000 0.698 190 A CB 1.706 20.783 19.000 0.128 0.000 1.289 190 A HN 0.658 nan 8.150 nan 0.000 0.404 191 E N 0.071 120.359 120.200 0.146 0.000 2.263 191 E HA 0.635 4.987 4.350 0.003 0.000 0.264 191 E C -1.364 175.272 176.600 0.060 0.000 0.923 191 E CA -0.977 55.508 56.400 0.141 0.000 0.802 191 E CB 2.526 32.281 29.700 0.091 0.000 1.228 191 E HN 0.362 nan 8.360 nan 0.000 0.417 192 V N 2.574 122.528 119.914 0.067 0.000 2.483 192 V HA 0.370 4.491 4.120 0.003 0.000 0.297 192 V C -0.302 175.701 176.094 -0.152 0.000 1.027 192 V CA -1.022 61.187 62.300 -0.152 0.000 0.855 192 V CB 1.342 33.056 31.823 -0.182 0.000 0.995 192 V HN 0.526 nan 8.190 nan 0.000 0.424 193 R N 3.352 123.687 120.500 -0.276 0.000 2.457 193 R HA 0.627 4.969 4.340 0.003 0.000 0.284 193 R C -1.313 174.746 176.300 -0.401 0.000 1.024 193 R CA -0.382 55.608 56.100 -0.183 0.000 1.025 193 R CB 1.273 31.495 30.300 -0.129 0.000 1.063 193 R HN 0.535 nan 8.270 nan 0.000 0.493 194 F N 2.204 122.089 119.950 -0.109 0.000 2.460 194 F HA 0.461 4.989 4.527 0.003 0.000 0.341 194 F C 0.019 175.761 175.800 -0.096 0.000 1.130 194 F CA -0.567 57.377 58.000 -0.093 0.000 0.962 194 F CB 1.295 40.286 39.000 -0.016 0.000 1.171 194 F HN 0.075 nan 8.300 nan 0.000 0.436 195 L N 2.203 123.433 121.223 0.013 0.000 2.333 195 L HA 0.486 4.828 4.340 0.003 0.000 0.263 195 L C -0.316 176.551 176.870 -0.006 0.000 1.014 195 L CA -1.202 53.640 54.840 0.002 0.000 0.820 195 L CB 2.006 44.042 42.059 -0.039 0.000 1.352 195 L HN 0.624 nan 8.230 nan 0.000 0.421 196 c N 1.316 119.926 118.600 0.017 0.000 2.538 196 c HA -0.040 4.532 4.570 0.003 0.000 0.408 196 c C 0.554 174.645 174.090 0.002 0.000 1.421 196 c CA -0.261 56.080 56.329 0.019 0.000 1.642 196 c CB -0.635 41.896 42.510 0.035 0.000 2.553 196 c HN 0.788 nan 8.230 nan 0.000 0.604 197 D N 4.318 124.727 120.400 0.015 0.000 2.359 197 D HA 0.092 4.733 4.640 0.003 0.000 0.250 197 D C 1.061 177.415 176.300 0.089 0.000 1.264 197 D CA 0.290 54.330 54.000 0.068 0.000 0.911 197 D CB 0.472 41.357 40.800 0.142 0.000 1.056 197 D HN 0.702 nan 8.370 nan 0.000 0.499 198 E N 2.363 122.614 120.200 0.086 0.000 2.427 198 E HA -0.013 4.339 4.350 0.003 0.000 0.196 198 E C 1.755 178.396 176.600 0.068 0.000 1.028 198 E CA 0.305 56.744 56.400 0.066 0.000 0.864 198 E CB 0.207 29.939 29.700 0.052 0.000 0.813 198 E HN 0.660 nan 8.360 nan 0.000 0.514 199 G N 1.353 110.209 108.800 0.093 0.000 2.679 199 G HA2 0.025 3.987 3.960 0.003 0.000 0.212 199 G HA3 0.025 3.987 3.960 0.003 0.000 0.212 199 G C 0.981 175.913 174.900 0.052 0.000 1.137 199 G CA 0.330 45.468 45.100 0.062 0.000 0.787 199 G HN 0.270 nan 8.290 nan 0.000 0.534 200 A N -1.069 121.791 122.820 0.066 0.000 2.596 200 A HA 0.032 4.354 4.320 0.003 0.000 0.300 200 A C 1.321 178.933 177.584 0.046 0.000 1.495 200 A CA 1.139 53.208 52.037 0.052 0.000 0.769 200 A CB -1.660 17.361 19.000 0.036 0.000 1.047 200 A HN 1.446 nan 8.150 nan 0.000 0.436 201 G N -0.949 107.888 108.800 0.062 0.000 2.611 201 G HA2 0.522 4.483 3.960 0.003 0.000 0.273 201 G HA3 0.522 4.483 3.960 0.003 0.000 0.273 201 G C 0.920 175.841 174.900 0.037 0.000 1.305 201 G CA -0.141 44.980 45.100 0.035 0.000 1.010 201 G HN 1.583 nan 8.290 nan 0.000 0.509 202 I N -3.329 117.252 120.570 0.018 0.000 4.240 202 I HA 0.246 4.417 4.170 0.003 0.000 0.331 202 I C 1.216 177.344 176.117 0.018 0.000 1.381 202 I CA 0.174 61.484 61.300 0.017 0.000 1.136 202 I CB 1.034 39.037 38.000 0.006 0.000 1.137 202 I HN 0.249 nan 8.210 nan 0.000 0.411 203 S N 0.756 116.468 115.700 0.020 0.000 2.622 203 S HA 0.620 5.091 4.470 0.003 0.000 0.236 203 S C 1.069 175.709 174.600 0.066 0.000 0.956 203 S CA 0.069 58.285 58.200 0.026 0.000 0.971 203 S CB -0.567 62.633 63.200 -0.001 0.000 0.782 203 S HN 0.913 nan 8.310 nan 0.000 0.468 204 G N 1.798 110.646 108.800 0.081 0.000 2.645 204 G HA2 -0.202 3.760 3.960 0.003 0.000 0.239 204 G HA3 -0.202 3.760 3.960 0.003 0.000 0.239 204 G C -1.044 173.961 174.900 0.175 0.000 1.331 204 G CA -0.292 44.864 45.100 0.094 0.000 0.890 204 G HN 0.429 nan 8.290 nan 0.000 0.572 205 D N 0.323 120.806 120.400 0.137 0.000 2.368 205 D HA 0.545 5.186 4.640 0.003 0.000 0.240 205 D C 0.370 176.808 176.300 0.230 0.000 1.169 205 D CA 1.484 55.559 54.000 0.126 0.000 0.906 205 D CB 0.470 41.332 40.800 0.104 0.000 1.187 205 D HN 0.756 nan 8.370 nan 0.000 0.435 206 Y N -2.375 117.938 120.300 0.022 0.000 2.581 206 Y HA 0.512 5.063 4.550 0.003 0.000 0.337 206 Y C -0.762 175.108 175.900 -0.050 0.000 1.108 206 Y CA -1.340 56.762 58.100 0.003 0.000 1.033 206 Y CB 0.551 39.010 38.460 -0.002 0.000 1.318 206 Y HN 0.145 nan 8.280 nan 0.000 0.459 207 I N 3.038 123.652 120.570 0.073 0.000 2.517 207 I HA 0.029 4.201 4.170 0.003 0.000 0.285 207 I C 0.254 176.384 176.117 0.022 0.000 1.106 207 I CA 0.552 61.811 61.300 -0.069 0.000 1.402 207 I CB 0.734 38.705 38.000 -0.048 0.000 1.399 207 I HN 0.846 nan 8.210 nan 0.000 0.535 208 D N 6.184 126.520 120.400 -0.107 0.000 2.468 208 D HA 0.113 4.755 4.640 0.003 0.000 0.243 208 D C 0.510 176.784 176.300 -0.043 0.000 0.994 208 D CA 1.108 55.101 54.000 -0.012 0.000 0.932 208 D CB 0.621 41.346 40.800 -0.125 0.000 1.078 208 D HN 0.414 nan 8.370 nan 0.000 0.473 209 R N -0.558 119.868 120.500 -0.124 0.000 2.771 209 R HA 0.625 4.966 4.340 0.003 0.000 0.274 209 R C -1.374 174.803 176.300 -0.205 0.000 0.987 209 R CA -0.903 55.124 56.100 -0.122 0.000 0.908 209 R CB 2.934 33.175 30.300 -0.099 0.000 1.213 209 R HN -0.145 nan 8.270 nan 0.000 0.468 210 V N 2.014 121.791 119.914 -0.228 0.000 2.487 210 V HA 0.346 4.467 4.120 0.003 0.000 0.298 210 V C -0.612 175.401 176.094 -0.135 0.000 1.028 210 V CA -0.738 61.388 62.300 -0.290 0.000 0.860 210 V CB 1.862 33.294 31.823 -0.652 0.000 0.991 210 V HN 0.681 nan 8.190 nan 0.000 0.427 211 D N 3.125 123.479 120.400 -0.076 0.000 2.340 211 D HA 0.439 5.081 4.640 0.003 0.000 0.240 211 D C -0.531 175.755 176.300 -0.023 0.000 1.001 211 D CA -0.363 53.614 54.000 -0.038 0.000 0.888 211 D CB 3.051 43.823 40.800 -0.047 0.000 1.310 211 D HN 0.663 nan 8.370 nan 0.000 0.474 212 E N 1.626 121.787 120.200 -0.066 0.000 3.108 212 E HA 0.190 4.541 4.350 0.003 0.000 0.228 212 E C -1.843 174.657 176.600 -0.167 0.000 1.176 212 E CA -1.438 54.840 56.400 -0.203 0.000 0.881 212 E CB 1.205 30.753 29.700 -0.254 0.000 1.354 212 E HN 0.120 nan 8.360 nan 0.000 0.400 213 P HA 0.018 nan 4.420 nan 0.000 0.225 213 P C -0.107 177.137 177.300 -0.094 0.000 1.156 213 P CA 0.308 63.356 63.100 -0.088 0.000 0.787 213 P CB 0.622 32.285 31.700 -0.063 0.000 0.802 214 L N -0.933 120.211 121.223 -0.132 0.000 2.370 214 L HA 0.300 4.642 4.340 0.003 0.000 0.266 214 L C 0.333 177.097 176.870 -0.176 0.000 1.002 214 L CA -0.685 54.085 54.840 -0.117 0.000 0.818 214 L CB 1.638 43.644 42.059 -0.087 0.000 1.325 214 L HN -0.363 nan 8.230 nan 0.000 0.418 215 S N 0.156 115.779 115.700 -0.129 0.000 2.784 215 S HA -0.085 4.387 4.470 0.003 0.000 0.322 215 S C 0.734 175.226 174.600 -0.181 0.000 1.234 215 S CA 0.227 58.345 58.200 -0.137 0.000 1.064 215 S CB -0.483 62.678 63.200 -0.065 0.000 0.787 215 S HN 0.854 nan 8.310 nan 0.000 0.506 216 c N 3.107 121.525 118.600 -0.304 0.000 4.392 216 c HA -0.134 4.438 4.570 0.003 0.000 0.280 216 c C 0.724 174.654 174.090 -0.267 0.000 1.381 216 c CA 0.501 56.687 56.329 -0.238 0.000 1.871 216 c CB -2.810 39.704 42.510 0.006 0.000 1.323 216 c HN 0.823 nan 8.230 nan 0.000 0.772 217 S N -0.650 114.764 115.700 -0.476 0.000 2.552 217 S HA 0.748 5.220 4.470 0.003 0.000 0.314 217 S C -0.864 173.484 174.600 -0.419 0.000 1.099 217 S CA -0.363 57.684 58.200 -0.255 0.000 1.070 217 S CB 1.101 64.228 63.200 -0.121 0.000 0.998 217 S HN 0.365 nan 8.310 nan 0.000 0.474 218 Y N 0.632 120.918 120.300 -0.023 0.000 2.524 218 Y HA 0.652 5.204 4.550 0.003 0.000 0.344 218 Y C -0.210 175.651 175.900 -0.065 0.000 1.012 218 Y CA -1.149 56.916 58.100 -0.058 0.000 1.068 218 Y CB 1.466 39.877 38.460 -0.082 0.000 1.249 218 Y HN 0.317 nan 8.280 nan 0.000 0.468 219 V N 4.214 124.167 119.914 0.065 0.000 2.407 219 V HA 0.367 4.489 4.120 0.003 0.000 0.291 219 V C -0.770 175.267 176.094 -0.094 0.000 1.018 219 V CA -0.687 61.603 62.300 -0.017 0.000 0.842 219 V CB 1.218 33.020 31.823 -0.036 0.000 0.996 219 V HN 0.488 nan 8.190 nan 0.000 0.426 220 L N 3.923 125.041 121.223 -0.175 0.000 2.325 220 L HA 0.662 5.004 4.340 0.003 0.000 0.279 220 L C 0.501 177.158 176.870 -0.355 0.000 1.054 220 L CA 0.382 55.039 54.840 -0.304 0.000 0.804 220 L CB 1.977 43.779 42.059 -0.428 0.000 1.200 220 L HN 0.609 nan 8.230 nan 0.000 0.436 221 T N 3.940 118.284 114.554 -0.351 0.000 2.792 221 T HA 0.602 4.953 4.350 0.003 0.000 0.280 221 T C -0.395 174.031 174.700 -0.456 0.000 0.990 221 T CA -0.330 61.551 62.100 -0.366 0.000 0.960 221 T CB 0.822 69.553 68.868 -0.230 0.000 0.939 221 T HN 0.136 nan 8.240 nan 0.000 0.439 222 I N 3.436 123.640 120.570 -0.611 0.000 2.412 222 I HA 0.468 4.640 4.170 0.003 0.000 0.296 222 I C 0.417 176.267 176.117 -0.446 0.000 0.987 222 I CA -0.945 60.006 61.300 -0.581 0.000 1.180 222 I CB 1.487 39.023 38.000 -0.773 0.000 1.340 222 I HN 0.380 nan 8.210 nan 0.000 0.455 223 R N 2.858 123.003 120.500 -0.592 0.000 2.407 223 R HA 0.641 4.983 4.340 0.003 0.000 0.303 223 R C -0.279 175.776 176.300 -0.409 0.000 0.981 223 R CA -0.471 55.279 56.100 -0.584 0.000 0.905 223 R CB 1.979 31.693 30.300 -0.976 0.000 1.099 223 R HN 0.701 nan 8.270 nan 0.000 0.459 224 T N 1.805 116.270 114.554 -0.148 0.000 3.105 224 T HA 0.305 4.657 4.350 0.003 0.000 0.321 224 T C -2.292 172.412 174.700 0.008 0.000 1.135 224 T CA -1.646 60.438 62.100 -0.027 0.000 1.053 224 T CB 1.691 70.584 68.868 0.041 0.000 1.133 224 T HN 0.166 nan 8.240 nan 0.000 0.463 225 P HA 0.008 nan 4.420 nan 0.000 0.219 225 P C 1.262 178.572 177.300 0.016 0.000 1.146 225 P CA 0.814 63.933 63.100 0.032 0.000 0.808 225 P CB 0.141 31.862 31.700 0.035 0.000 0.779 226 R N -0.959 119.541 120.500 0.001 0.000 2.235 226 R HA 0.056 4.398 4.340 0.003 0.000 0.213 226 R C 1.499 177.799 176.300 0.000 0.000 1.059 226 R CA 0.576 56.667 56.100 -0.015 0.000 0.997 226 R CB -0.421 29.846 30.300 -0.054 0.000 0.884 226 R HN 0.229 nan 8.270 nan 0.000 0.462 227 L N 0.126 121.361 121.223 0.020 0.000 2.607 227 L HA 0.113 4.455 4.340 0.003 0.000 0.228 227 L C 0.232 177.134 176.870 0.054 0.000 1.123 227 L CA 0.165 55.033 54.840 0.046 0.000 0.890 227 L CB -0.001 42.097 42.059 0.065 0.000 1.103 227 L HN 0.171 nan 8.230 nan 0.000 0.468 228 c N 1.276 119.900 118.600 0.041 0.000 2.527 228 c HA 0.319 4.891 4.570 0.003 0.000 0.396 228 c C -0.971 173.146 174.090 0.045 0.000 1.289 228 c CA -1.202 55.152 56.329 0.043 0.000 2.047 228 c CB 0.450 42.982 42.510 0.036 0.000 2.568 228 c HN 0.275 nan 8.230 nan 0.000 0.573 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.131 63.100 0.051 0.000 0.800 229 P CB 0.000 31.729 31.700 0.048 0.000 0.726