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 3eab_1_A DATA FIRST_RESID 108 DATA SEQUENCE MGSMEAERVR VFHKQAFEYI SIALRIDEDE KAGQKEQAVE WYKKGIEELE DATA SEQUENCE KGIAVIVTGQ GEQCERARRL QAKMMTNLVM AKDRLQLLE 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 108 M HA 0.000 nan 4.480 nan 0.000 0.227 108 M C 0.000 176.300 176.300 -0.001 0.000 1.140 108 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 108 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 109 G N 1.678 110.479 108.800 0.002 0.000 3.015 109 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.227 109 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.227 109 G C 0.748 175.650 174.900 0.003 0.000 0.885 109 G CA 1.005 46.107 45.100 0.004 0.000 1.812 109 G HN 0.604 nan 8.290 nan 0.000 0.563 110 S N -0.370 115.329 115.700 -0.001 0.000 2.524 110 S HA 0.072 4.542 4.470 -0.000 0.000 0.216 110 S C 2.033 176.629 174.600 -0.007 0.000 0.987 110 S CA 0.201 58.398 58.200 -0.004 0.000 0.909 110 S CB -0.101 63.095 63.200 -0.007 0.000 0.781 110 S HN 0.353 nan 8.310 nan 0.000 0.521 111 M N 1.797 121.392 119.600 -0.007 0.000 2.192 111 M HA -0.216 4.263 4.480 -0.000 0.000 0.259 111 M C 1.749 178.044 176.300 -0.007 0.000 1.071 111 M CA 1.752 57.045 55.300 -0.011 0.000 1.082 111 M CB -0.450 32.145 32.600 -0.008 0.000 1.373 111 M HN 0.497 nan 8.290 nan 0.000 0.408 112 E N -0.133 120.070 120.200 0.005 0.000 2.028 112 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 112 E C 1.963 178.575 176.600 0.020 0.000 0.988 112 E CA 1.328 57.741 56.400 0.020 0.000 0.799 112 E CB -0.262 29.453 29.700 0.026 0.000 0.755 112 E HN 0.629 nan 8.360 nan 0.000 0.447 113 A N 1.381 124.207 122.820 0.010 0.000 1.978 113 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 113 A C 2.052 179.633 177.584 -0.005 0.000 1.170 113 A CA 1.907 53.948 52.037 0.006 0.000 0.636 113 A CB -0.440 18.557 19.000 -0.004 0.000 0.810 113 A HN 0.187 nan 8.150 nan 0.000 0.448 114 E N 0.108 120.296 120.200 -0.019 0.000 2.072 114 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 114 E C 2.164 178.722 176.600 -0.070 0.000 0.982 114 E CA 1.173 57.549 56.400 -0.041 0.000 0.803 114 E CB -0.239 29.433 29.700 -0.046 0.000 0.755 114 E HN 0.549 nan 8.360 nan 0.000 0.453 115 R N -0.039 120.420 120.500 -0.068 0.000 2.120 115 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 115 R C 2.312 178.537 176.300 -0.124 0.000 1.123 115 R CA 1.300 57.306 56.100 -0.157 0.000 0.975 115 R CB -0.419 29.854 30.300 -0.045 0.000 0.866 115 R HN 0.173 nan 8.270 nan 0.000 0.446 116 V N 0.999 120.951 119.914 0.062 0.000 2.261 116 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 116 V C 2.372 178.548 176.094 0.137 0.000 1.047 116 V CA 1.768 64.171 62.300 0.172 0.000 1.015 116 V CB -0.511 31.381 31.823 0.115 0.000 0.642 116 V HN 0.319 nan 8.190 nan 0.000 0.446 117 R N 0.263 120.790 120.500 0.044 0.000 2.105 117 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 117 R C 2.313 178.652 176.300 0.064 0.000 1.135 117 R CA 1.798 57.926 56.100 0.046 0.000 0.967 117 R CB -0.769 29.520 30.300 -0.017 0.000 0.861 117 R HN 0.639 nan 8.270 nan 0.000 0.442 118 V N -1.683 118.193 119.914 -0.064 0.000 2.343 118 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 118 V C 1.936 177.993 176.094 -0.062 0.000 1.051 118 V CA 1.618 63.840 62.300 -0.130 0.000 1.036 118 V CB -0.853 30.788 31.823 -0.303 0.000 0.654 118 V HN 0.008 nan 8.190 nan 0.000 0.451 119 F N 1.551 121.538 119.950 0.063 0.000 2.146 119 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 119 F C 2.538 178.377 175.800 0.064 0.000 1.096 119 F CA 1.639 59.675 58.000 0.059 0.000 1.275 119 F CB -1.375 37.665 39.000 0.067 0.000 1.008 119 F HN 0.397 nan 8.300 nan 0.000 0.480 120 H N 0.324 119.518 119.070 0.206 0.000 2.319 120 H HA -0.197 4.358 4.556 -0.000 0.000 0.297 120 H C 2.354 177.751 175.328 0.115 0.000 1.097 120 H CA 2.442 58.571 56.048 0.135 0.000 1.285 120 H CB -0.206 29.599 29.762 0.072 0.000 1.368 120 H HN 0.146 nan 8.280 nan 0.000 0.495 121 K N -0.408 119.998 120.400 0.009 0.000 2.044 121 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 121 K C 2.373 178.898 176.600 -0.124 0.000 1.049 121 K CA 1.942 58.201 56.287 -0.047 0.000 0.927 121 K CB 0.067 32.585 32.500 0.030 0.000 0.713 121 K HN 0.384 nan 8.250 nan 0.000 0.443 122 Q N -0.226 119.507 119.800 -0.111 0.000 2.046 122 Q HA -0.117 4.222 4.340 -0.000 0.000 0.200 122 Q C 2.227 178.045 176.000 -0.302 0.000 0.975 122 Q CA 1.596 57.237 55.803 -0.271 0.000 0.836 122 Q CB -0.531 28.136 28.738 -0.119 0.000 0.896 122 Q HN 0.418 nan 8.270 nan 0.000 0.428 123 A N 0.811 123.584 122.820 -0.078 0.000 1.892 123 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 123 A C 2.004 179.567 177.584 -0.036 0.000 1.188 123 A CA 1.624 53.669 52.037 0.014 0.000 0.631 123 A CB -1.000 18.041 19.000 0.067 0.000 0.822 123 A HN 0.339 nan 8.150 nan 0.000 0.447 124 F N 0.751 120.514 119.950 -0.312 0.000 2.095 124 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 124 F C 2.252 177.947 175.800 -0.174 0.000 1.104 124 F CA 2.240 60.077 58.000 -0.272 0.000 1.232 124 F CB -0.350 38.387 39.000 -0.438 0.000 0.987 124 F HN 0.358 nan 8.300 nan 0.000 0.475 125 E N -0.320 119.749 120.200 -0.218 0.000 2.038 125 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 125 E C 2.181 178.671 176.600 -0.184 0.000 1.000 125 E CA 2.018 58.260 56.400 -0.264 0.000 0.803 125 E CB -0.842 28.682 29.700 -0.294 0.000 0.750 125 E HN 0.469 nan 8.360 nan 0.000 0.448 126 Y N -0.030 120.243 120.300 -0.046 0.000 2.242 126 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 126 Y C 2.227 178.091 175.900 -0.061 0.000 1.137 126 Y CA 0.565 58.705 58.100 0.068 0.000 1.181 126 Y CB -0.329 38.245 38.460 0.188 0.000 0.989 126 Y HN 0.143 nan 8.280 nan 0.000 0.527 127 I N -1.363 119.226 120.570 0.032 0.000 2.761 127 I HA -0.150 4.019 4.170 -0.000 0.000 0.261 127 I C 2.098 178.079 176.117 -0.227 0.000 1.198 127 I CA 0.867 62.128 61.300 -0.066 0.000 1.482 127 I CB -1.187 36.826 38.000 0.022 0.000 1.100 127 I HN 0.081 nan 8.210 nan 0.000 0.445 128 S N 1.139 116.627 115.700 -0.354 0.000 2.371 128 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 128 S C 2.081 176.472 174.600 -0.349 0.000 1.029 128 S CA 0.881 58.828 58.200 -0.423 0.000 0.978 128 S CB -0.070 62.747 63.200 -0.638 0.000 0.833 128 S HN 0.331 nan 8.310 nan 0.000 0.466 129 I N 1.976 122.315 120.570 -0.383 0.000 2.179 129 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 129 I C 2.735 178.550 176.117 -0.503 0.000 1.088 129 I CA 1.088 62.075 61.300 -0.520 0.000 1.357 129 I CB -0.612 36.865 38.000 -0.873 0.000 1.051 129 I HN 0.239 nan 8.210 nan 0.000 0.409 130 A N 1.265 123.817 122.820 -0.446 0.000 1.892 130 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 130 A C 2.320 179.621 177.584 -0.470 0.000 1.188 130 A CA 1.782 53.468 52.037 -0.585 0.000 0.631 130 A CB -1.032 17.255 19.000 -1.189 0.000 0.822 130 A HN 0.415 nan 8.150 nan 0.000 0.447 131 L N -1.653 119.375 121.223 -0.325 0.000 2.141 131 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 131 L C 2.737 179.541 176.870 -0.110 0.000 1.094 131 L CA 1.545 56.314 54.840 -0.118 0.000 0.763 131 L CB -0.367 41.653 42.059 -0.066 0.000 0.908 131 L HN 0.402 nan 8.230 nan 0.000 0.437 132 R N 0.535 120.930 120.500 -0.175 0.000 2.062 132 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 132 R C 2.215 178.444 176.300 -0.118 0.000 1.136 132 R CA 1.430 57.443 56.100 -0.145 0.000 0.948 132 R CB -0.218 29.968 30.300 -0.191 0.000 0.845 132 R HN 0.067 nan 8.270 nan 0.000 0.430 133 I N 1.567 122.044 120.570 -0.155 0.000 2.069 133 I HA -0.315 3.855 4.170 -0.000 0.000 0.237 133 I C 2.097 178.198 176.117 -0.028 0.000 1.053 133 I CA 1.767 63.013 61.300 -0.090 0.000 1.311 133 I CB -1.547 36.402 38.000 -0.085 0.000 1.030 133 I HN 0.369 nan 8.210 nan 0.000 0.398 134 D N 0.888 121.282 120.400 -0.010 0.000 2.200 134 D HA -0.269 4.371 4.640 -0.000 0.000 0.192 134 D C 2.017 178.343 176.300 0.044 0.000 1.008 134 D CA 1.778 55.821 54.000 0.072 0.000 0.872 134 D CB -0.022 40.885 40.800 0.177 0.000 0.923 134 D HN 0.447 nan 8.370 nan 0.000 0.447 135 E N -0.841 119.366 120.200 0.013 0.000 2.358 135 E HA -0.074 4.275 4.350 -0.000 0.000 0.195 135 E C 1.186 177.787 176.600 0.002 0.000 1.010 135 E CA 0.701 57.106 56.400 0.009 0.000 0.856 135 E CB 0.252 29.948 29.700 -0.005 0.000 0.795 135 E HN 0.321 nan 8.360 nan 0.000 0.504 136 D N -0.058 120.339 120.400 -0.006 0.000 2.527 136 D HA -0.028 4.612 4.640 -0.000 0.000 0.249 136 D C 0.143 176.444 176.300 0.003 0.000 1.029 136 D CA 0.303 54.298 54.000 -0.008 0.000 0.951 136 D CB -0.082 40.706 40.800 -0.021 0.000 1.093 136 D HN -0.105 nan 8.370 nan 0.000 0.464 137 E N 1.956 122.160 120.200 0.008 0.000 2.739 137 E HA -0.128 4.222 4.350 -0.000 0.000 0.278 137 E C 1.100 177.710 176.600 0.018 0.000 0.978 137 E CA 0.426 56.836 56.400 0.017 0.000 0.978 137 E CB 0.532 30.249 29.700 0.029 0.000 0.982 137 E HN 0.170 nan 8.360 nan 0.000 0.469 138 K N 0.889 121.299 120.400 0.016 0.000 2.005 138 K HA 0.203 4.523 4.320 -0.000 0.000 0.209 138 K C 0.336 176.947 176.600 0.017 0.000 1.033 138 K CA 0.700 56.995 56.287 0.014 0.000 1.012 138 K CB -0.044 32.462 32.500 0.011 0.000 1.106 138 K HN 0.497 nan 8.250 nan 0.000 0.452 139 A N -0.570 122.260 122.820 0.016 0.000 2.343 139 A HA 0.541 4.861 4.320 -0.000 0.000 0.308 139 A C 0.382 177.977 177.584 0.018 0.000 1.092 139 A CA 0.135 52.183 52.037 0.018 0.000 0.751 139 A CB 1.477 20.486 19.000 0.014 0.000 1.203 139 A HN 0.643 nan 8.150 nan 0.000 0.452 140 G N 1.642 110.455 108.800 0.022 0.000 2.232 140 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 140 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 140 G C 0.658 175.572 174.900 0.023 0.000 0.996 140 G CA 0.576 45.688 45.100 0.020 0.000 0.626 140 G HN 1.221 nan 8.290 nan 0.000 0.509 141 Q N 1.374 121.189 119.800 0.024 0.000 2.320 141 Q HA 0.357 4.697 4.340 -0.000 0.000 0.201 141 Q C 1.530 177.555 176.000 0.040 0.000 0.910 141 Q CA 0.430 56.250 55.803 0.029 0.000 0.946 141 Q CB -0.297 28.455 28.738 0.024 0.000 1.062 141 Q HN 0.479 nan 8.270 nan 0.000 0.503 142 K N 1.570 121.997 120.400 0.045 0.000 2.520 142 K HA -0.148 4.172 4.320 -0.000 0.000 0.197 142 K C 1.407 178.059 176.600 0.086 0.000 1.043 142 K CA 1.172 57.498 56.287 0.066 0.000 0.944 142 K CB 0.191 32.730 32.500 0.066 0.000 0.770 142 K HN 0.468 nan 8.250 nan 0.000 0.480 143 E N 1.094 121.334 120.200 0.067 0.000 2.511 143 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 143 E C 1.040 177.687 176.600 0.077 0.000 1.066 143 E CA 0.758 57.199 56.400 0.068 0.000 0.871 143 E CB 0.050 29.774 29.700 0.041 0.000 0.863 143 E HN 0.381 nan 8.360 nan 0.000 0.520 144 Q N 0.182 120.034 119.800 0.087 0.000 2.297 144 Q HA 0.039 4.379 4.340 -0.000 0.000 0.204 144 Q C 2.077 178.192 176.000 0.193 0.000 0.962 144 Q CA 1.234 57.105 55.803 0.113 0.000 0.879 144 Q CB -0.017 28.785 28.738 0.107 0.000 0.947 144 Q HN 0.441 nan 8.270 nan 0.000 0.462 145 A N 0.316 123.247 122.820 0.185 0.000 1.969 145 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 145 A C 2.269 179.996 177.584 0.238 0.000 1.169 145 A CA 0.798 52.957 52.037 0.203 0.000 0.635 145 A CB -0.505 18.589 19.000 0.156 0.000 0.810 145 A HN 0.188 nan 8.150 nan 0.000 0.445 146 V N 0.321 120.363 119.914 0.214 0.000 2.250 146 V HA -0.379 3.741 4.120 -0.000 0.000 0.250 146 V C 2.541 178.672 176.094 0.063 0.000 1.060 146 V CA 2.570 64.979 62.300 0.181 0.000 1.030 146 V CB -0.793 31.078 31.823 0.079 0.000 0.643 146 V HN 0.804 nan 8.190 nan 0.000 0.445 147 E N -1.283 118.856 120.200 -0.101 0.000 2.114 147 E HA -0.290 4.059 4.350 -0.000 0.000 0.199 147 E C 2.020 178.375 176.600 -0.407 0.000 1.008 147 E CA 2.316 58.510 56.400 -0.343 0.000 0.810 147 E CB -0.201 29.142 29.700 -0.596 0.000 0.739 147 E HN 0.771 nan 8.360 nan 0.000 0.456 148 W N -0.930 120.303 121.300 -0.111 0.000 2.443 148 W HA -0.049 4.611 4.660 -0.000 0.000 0.296 148 W C 2.068 178.523 176.519 -0.106 0.000 1.202 148 W CA 0.281 57.520 57.345 -0.176 0.000 1.312 148 W CB -0.562 28.764 29.460 -0.225 0.000 1.120 148 W HN 0.131 nan 8.180 nan 0.000 0.536 149 Y N 1.225 121.630 120.300 0.175 0.000 2.165 149 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 149 Y C 2.328 178.258 175.900 0.050 0.000 1.155 149 Y CA 1.453 59.614 58.100 0.102 0.000 1.164 149 Y CB -0.857 37.643 38.460 0.068 0.000 0.978 149 Y HN -0.113 nan 8.280 nan 0.000 0.513 150 K N 0.323 120.811 120.400 0.146 0.000 2.002 150 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 150 K C 2.019 178.626 176.600 0.013 0.000 1.048 150 K CA 1.745 58.057 56.287 0.042 0.000 0.930 150 K CB -0.294 32.184 32.500 -0.038 0.000 0.714 150 K HN 0.278 nan 8.250 nan 0.000 0.438 151 K N 0.056 120.411 120.400 -0.075 0.000 2.103 151 K HA -0.122 4.197 4.320 -0.000 0.000 0.207 151 K C 2.226 178.929 176.600 0.172 0.000 1.048 151 K CA 1.361 57.584 56.287 -0.107 0.000 0.930 151 K CB -0.356 31.798 32.500 -0.577 0.000 0.716 151 K HN 0.283 nan 8.250 nan 0.000 0.444 152 G N 1.588 110.536 108.800 0.247 0.000 2.480 152 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 152 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 152 G C 1.362 176.375 174.900 0.188 0.000 1.200 152 G CA 0.921 46.196 45.100 0.292 0.000 0.782 152 G HN 0.063 nan 8.290 nan 0.000 0.554 153 I N 1.359 122.021 120.570 0.154 0.000 2.185 153 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 153 I C 2.510 178.662 176.117 0.059 0.000 1.088 153 I CA 1.605 62.964 61.300 0.098 0.000 1.347 153 I CB -0.714 37.332 38.000 0.077 0.000 1.041 153 I HN 0.450 nan 8.210 nan 0.000 0.415 154 E N 0.288 120.522 120.200 0.056 0.000 2.077 154 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 154 E C 2.009 178.606 176.600 -0.005 0.000 0.989 154 E CA 1.137 57.546 56.400 0.016 0.000 0.800 154 E CB 0.076 29.785 29.700 0.015 0.000 0.746 154 E HN 0.424 nan 8.360 nan 0.000 0.452 155 E N 0.724 120.966 120.200 0.070 0.000 2.077 155 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 155 E C 2.352 178.945 176.600 -0.012 0.000 0.989 155 E CA 0.753 57.184 56.400 0.052 0.000 0.800 155 E CB -0.322 29.486 29.700 0.181 0.000 0.746 155 E HN 0.408 nan 8.360 nan 0.000 0.452 156 L N 0.784 122.033 121.223 0.043 0.000 2.079 156 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 156 L C 2.399 179.255 176.870 -0.023 0.000 1.081 156 L CA 1.336 56.202 54.840 0.045 0.000 0.752 156 L CB -0.372 41.731 42.059 0.073 0.000 0.896 156 L HN 0.121 nan 8.230 nan 0.000 0.433 157 E N -0.064 120.103 120.200 -0.056 0.000 2.072 157 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 157 E C 2.219 178.718 176.600 -0.169 0.000 0.985 157 E CA 0.945 57.297 56.400 -0.079 0.000 0.801 157 E CB 0.090 29.753 29.700 -0.062 0.000 0.750 157 E HN 0.381 nan 8.360 nan 0.000 0.452 158 K N 0.071 120.271 120.400 -0.334 0.000 2.057 158 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 158 K C 2.213 178.432 176.600 -0.635 0.000 1.050 158 K CA 0.975 56.873 56.287 -0.648 0.000 0.935 158 K CB -0.286 31.487 32.500 -1.212 0.000 0.715 158 K HN 0.145 nan 8.250 nan 0.000 0.439 159 G N 2.278 110.827 108.800 -0.418 0.000 2.553 159 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 159 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 159 G C 1.402 176.331 174.900 0.047 0.000 1.195 159 G CA 0.946 46.078 45.100 0.054 0.000 0.779 159 G HN 0.097 nan 8.290 nan 0.000 0.577 160 I N 1.923 122.493 120.570 0.001 0.000 2.335 160 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 160 I C 3.225 179.348 176.117 0.010 0.000 1.129 160 I CA 1.199 62.508 61.300 0.016 0.000 1.402 160 I CB -1.379 36.624 38.000 0.005 0.000 1.069 160 I HN 0.278 nan 8.210 nan 0.000 0.424 161 A N 0.817 123.626 122.820 -0.019 0.000 1.930 161 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 161 A C 1.419 179.018 177.584 0.025 0.000 1.175 161 A CA 0.353 52.383 52.037 -0.012 0.000 0.627 161 A CB -0.816 18.156 19.000 -0.047 0.000 0.815 161 A HN 0.185 nan 8.150 nan 0.000 0.443 162 V N 3.028 122.978 119.914 0.060 0.000 2.539 162 V HA -0.077 4.043 4.120 -0.000 0.000 0.300 162 V C 0.283 176.413 176.094 0.060 0.000 1.019 162 V CA -0.004 62.351 62.300 0.093 0.000 1.160 162 V CB -0.452 31.463 31.823 0.153 0.000 0.901 162 V HN 0.334 nan 8.190 nan 0.000 0.481 163 I N 6.186 126.785 120.570 0.049 0.000 2.505 163 I HA 0.105 4.275 4.170 -0.000 0.000 0.287 163 I C 0.231 176.370 176.117 0.036 0.000 1.104 163 I CA 0.243 61.564 61.300 0.036 0.000 1.387 163 I CB 0.592 38.608 38.000 0.028 0.000 1.404 163 I HN 0.270 nan 8.210 nan 0.000 0.528 164 V N 5.983 125.916 119.914 0.031 0.000 2.294 164 V HA 0.219 4.339 4.120 -0.000 0.000 0.272 164 V C 0.561 176.666 176.094 0.018 0.000 1.027 164 V CA -0.437 61.878 62.300 0.026 0.000 0.823 164 V CB 1.113 32.952 31.823 0.027 0.000 1.030 164 V HN 0.855 nan 8.190 nan 0.000 0.457 165 T N 3.325 117.889 114.554 0.016 0.000 2.788 165 T HA 0.811 5.161 4.350 -0.000 0.000 0.296 165 T C 0.003 174.708 174.700 0.009 0.000 1.009 165 T CA 0.401 62.508 62.100 0.012 0.000 0.949 165 T CB 0.698 69.574 68.868 0.013 0.000 0.946 165 T HN 1.127 nan 8.240 nan 0.000 0.453 166 G N 3.145 111.949 108.800 0.007 0.000 2.313 166 G HA2 0.322 4.281 3.960 -0.000 0.000 0.296 166 G HA3 0.322 4.281 3.960 -0.000 0.000 0.296 166 G C -0.427 174.475 174.900 0.003 0.000 1.356 166 G CA -0.366 44.736 45.100 0.004 0.000 0.833 166 G HN 0.490 nan 8.290 nan 0.000 0.552 167 Q N -0.456 119.345 119.800 0.002 0.000 2.339 167 Q HA 0.281 4.621 4.340 -0.000 0.000 0.205 167 Q C 1.395 177.395 176.000 -0.001 0.000 0.925 167 Q CA 1.283 57.086 55.803 0.001 0.000 0.898 167 Q CB -0.117 28.622 28.738 0.000 0.000 1.013 167 Q HN 0.950 nan 8.270 nan 0.000 0.504 168 G N 0.272 109.072 108.800 -0.001 0.000 2.420 168 G HA2 0.180 4.140 3.960 -0.000 0.000 0.284 168 G HA3 0.180 4.140 3.960 -0.000 0.000 0.284 168 G C 0.306 175.203 174.900 -0.004 0.000 1.177 168 G CA -0.079 45.020 45.100 -0.003 0.000 0.841 168 G HN 0.235 nan 8.290 nan 0.000 0.527 169 E N 0.661 120.858 120.200 -0.005 0.000 2.253 169 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 169 E C 2.130 178.725 176.600 -0.009 0.000 1.014 169 E CA 1.667 58.063 56.400 -0.007 0.000 0.823 169 E CB 0.072 29.767 29.700 -0.007 0.000 0.736 169 E HN 0.449 nan 8.360 nan 0.000 0.478 170 Q N -0.591 119.203 119.800 -0.009 0.000 2.172 170 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 170 Q C 2.289 178.283 176.000 -0.010 0.000 0.964 170 Q CA 1.254 57.050 55.803 -0.012 0.000 0.855 170 Q CB -0.778 27.952 28.738 -0.013 0.000 0.918 170 Q HN 0.428 nan 8.270 nan 0.000 0.444 171 C N 0.417 119.713 119.300 -0.006 0.000 2.476 171 C HA -0.085 4.375 4.460 -0.000 0.000 0.278 171 C C 2.433 177.422 174.990 -0.002 0.000 1.274 171 C CA 0.470 59.486 59.018 -0.003 0.000 1.713 171 C CB -0.653 27.087 27.740 0.000 0.000 2.039 171 C HN 0.580 nan 8.230 nan 0.000 0.484 172 E N 0.446 120.645 120.200 -0.002 0.000 2.108 172 E HA -0.261 4.088 4.350 -0.000 0.000 0.203 172 E C 2.346 178.943 176.600 -0.005 0.000 1.022 172 E CA 1.520 57.919 56.400 -0.002 0.000 0.823 172 E CB -0.167 29.531 29.700 -0.003 0.000 0.744 172 E HN 0.560 nan 8.360 nan 0.000 0.456 173 R N -0.051 120.444 120.500 -0.009 0.000 2.081 173 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 173 R C 2.385 178.675 176.300 -0.017 0.000 1.131 173 R CA 1.042 57.133 56.100 -0.015 0.000 0.960 173 R CB -0.303 29.985 30.300 -0.021 0.000 0.856 173 R HN 0.151 nan 8.270 nan 0.000 0.436 174 A N 1.395 124.208 122.820 -0.012 0.000 1.877 174 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 174 A C 2.117 179.703 177.584 0.003 0.000 1.186 174 A CA 1.202 53.234 52.037 -0.008 0.000 0.620 174 A CB -0.372 18.628 19.000 -0.001 0.000 0.822 174 A HN 0.218 nan 8.150 nan 0.000 0.443 175 R N -1.154 119.349 120.500 0.006 0.000 2.096 175 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 175 R C 2.441 178.748 176.300 0.010 0.000 1.127 175 R CA 1.403 57.510 56.100 0.012 0.000 0.968 175 R CB -0.271 30.035 30.300 0.011 0.000 0.861 175 R HN 0.485 nan 8.270 nan 0.000 0.440 176 R N 0.745 121.247 120.500 0.004 0.000 2.127 176 R HA -0.143 4.196 4.340 -0.000 0.000 0.238 176 R C 2.190 178.492 176.300 0.002 0.000 1.134 176 R CA 1.010 57.112 56.100 0.002 0.000 0.975 176 R CB -0.231 30.067 30.300 -0.004 0.000 0.865 176 R HN 0.109 nan 8.270 nan 0.000 0.447 177 L N 0.862 122.083 121.223 -0.004 0.000 2.056 177 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 177 L C 1.832 178.716 176.870 0.023 0.000 1.078 177 L CA 1.778 56.614 54.840 -0.007 0.000 0.749 177 L CB -0.416 41.624 42.059 -0.031 0.000 0.901 177 L HN 0.190 nan 8.230 nan 0.000 0.433 178 Q N -0.492 119.327 119.800 0.031 0.000 2.124 178 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 178 Q C 2.230 178.254 176.000 0.040 0.000 0.977 178 Q CA 1.548 57.379 55.803 0.045 0.000 0.850 178 Q CB -0.369 28.393 28.738 0.042 0.000 0.901 178 Q HN 0.717 nan 8.270 nan 0.000 0.429 179 A N 1.291 124.128 122.820 0.029 0.000 1.972 179 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 179 A C 1.867 179.471 177.584 0.034 0.000 1.169 179 A CA 1.368 53.421 52.037 0.027 0.000 0.635 179 A CB -0.198 18.813 19.000 0.019 0.000 0.810 179 A HN 0.172 nan 8.150 nan 0.000 0.446 180 K N -0.991 119.431 120.400 0.037 0.000 2.103 180 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 180 K C 2.026 178.669 176.600 0.071 0.000 1.052 180 K CA 1.335 57.651 56.287 0.048 0.000 0.945 180 K CB -0.228 32.297 32.500 0.041 0.000 0.722 180 K HN 0.510 nan 8.250 nan 0.000 0.443 181 M N 0.272 119.920 119.600 0.080 0.000 2.117 181 M HA -0.175 4.304 4.480 -0.000 0.000 0.262 181 M C 2.386 178.729 176.300 0.072 0.000 1.065 181 M CA 1.573 56.932 55.300 0.098 0.000 1.114 181 M CB -0.289 32.375 32.600 0.107 0.000 1.361 181 M HN 0.174 nan 8.290 nan 0.000 0.408 182 M N -0.095 119.537 119.600 0.052 0.000 2.089 182 M HA -0.245 4.235 4.480 -0.000 0.000 0.257 182 M C 2.049 178.372 176.300 0.039 0.000 1.071 182 M CA 1.956 57.279 55.300 0.039 0.000 1.096 182 M CB -0.319 32.298 32.600 0.029 0.000 1.330 182 M HN 0.256 nan 8.290 nan 0.000 0.403 183 T N 0.211 114.790 114.554 0.042 0.000 2.759 183 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 183 T C 1.259 175.987 174.700 0.048 0.000 1.042 183 T CA 1.881 64.005 62.100 0.040 0.000 1.140 183 T CB -0.551 68.341 68.868 0.040 0.000 0.864 183 T HN 0.554 nan 8.240 nan 0.000 0.455 184 N N 0.215 118.954 118.700 0.065 0.000 2.368 184 N HA 0.110 4.850 4.740 -0.000 0.000 0.176 184 N C 1.632 177.185 175.510 0.072 0.000 1.021 184 N CA 0.069 53.166 53.050 0.079 0.000 0.888 184 N CB -0.118 38.436 38.487 0.112 0.000 0.995 184 N HN 0.093 nan 8.380 nan 0.000 0.437 185 L N 1.130 122.391 121.223 0.064 0.000 2.043 185 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 185 L C 1.834 178.722 176.870 0.029 0.000 1.075 185 L CA 1.558 56.428 54.840 0.050 0.000 0.752 185 L CB -0.458 41.624 42.059 0.038 0.000 0.891 185 L HN -0.009 nan 8.230 nan 0.000 0.432 186 V N -0.682 119.246 119.914 0.023 0.000 2.323 186 V HA -0.298 3.821 4.120 -0.000 0.000 0.244 186 V C 2.507 178.600 176.094 -0.001 0.000 1.041 186 V CA 2.154 64.459 62.300 0.008 0.000 1.025 186 V CB -0.408 31.420 31.823 0.009 0.000 0.656 186 V HN 0.441 nan 8.190 nan 0.000 0.451 187 M N -0.237 119.368 119.600 0.009 0.000 2.159 187 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 187 M C 2.331 178.611 176.300 -0.033 0.000 1.063 187 M CA 2.014 57.312 55.300 -0.003 0.000 1.110 187 M CB -0.551 32.060 32.600 0.019 0.000 1.374 187 M HN 0.407 nan 8.290 nan 0.000 0.411 188 A N 0.631 123.444 122.820 -0.012 0.000 1.855 188 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 188 A C 2.103 179.606 177.584 -0.136 0.000 1.191 188 A CA 1.681 53.684 52.037 -0.057 0.000 0.613 188 A CB -0.523 18.525 19.000 0.081 0.000 0.829 188 A HN 0.375 nan 8.150 nan 0.000 0.442 189 K N -0.373 119.990 120.400 -0.061 0.000 2.113 189 K HA -0.209 4.110 4.320 -0.000 0.000 0.208 189 K C 1.640 178.185 176.600 -0.092 0.000 1.047 189 K CA 1.797 58.045 56.287 -0.065 0.000 0.928 189 K CB -0.276 32.206 32.500 -0.030 0.000 0.716 189 K HN 0.454 nan 8.250 nan 0.000 0.446 190 D N -0.194 120.156 120.400 -0.083 0.000 2.092 190 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 190 D C 1.911 178.138 176.300 -0.122 0.000 0.994 190 D CA 1.149 55.101 54.000 -0.079 0.000 0.828 190 D CB -0.009 40.757 40.800 -0.056 0.000 0.963 190 D HN -0.007 nan 8.370 nan 0.000 0.450 191 R N 0.556 120.941 120.500 -0.191 0.000 2.081 191 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 191 R C 2.232 178.341 176.300 -0.318 0.000 1.131 191 R CA 0.867 56.803 56.100 -0.272 0.000 0.960 191 R CB -0.862 29.183 30.300 -0.425 0.000 0.856 191 R HN 0.238 nan 8.270 nan 0.000 0.436 192 L N 0.228 121.230 121.223 -0.368 0.000 2.012 192 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 192 L C 2.215 179.016 176.870 -0.116 0.000 1.073 192 L CA 2.134 56.829 54.840 -0.241 0.000 0.748 192 L CB -0.420 41.549 42.059 -0.149 0.000 0.891 192 L HN 0.358 nan 8.230 nan 0.000 0.431 193 Q N -0.191 119.550 119.800 -0.098 0.000 2.170 193 Q HA -0.227 4.112 4.340 -0.000 0.000 0.203 193 Q C 1.856 177.826 176.000 -0.050 0.000 0.976 193 Q CA 1.554 57.322 55.803 -0.058 0.000 0.858 193 Q CB -0.374 28.335 28.738 -0.049 0.000 0.907 193 Q HN 0.417 nan 8.270 nan 0.000 0.433 194 L N -0.577 120.607 121.223 -0.065 0.000 2.376 194 L HA 0.049 4.389 4.340 -0.000 0.000 0.219 194 L C 1.626 178.478 176.870 -0.031 0.000 1.133 194 L CA 1.275 56.088 54.840 -0.045 0.000 0.816 194 L CB -0.084 41.944 42.059 -0.052 0.000 0.933 194 L HN 0.330 nan 8.230 nan 0.000 0.449 195 L N -1.979 119.223 121.223 -0.034 0.000 2.425 195 L HA 0.109 4.449 4.340 -0.000 0.000 0.215 195 L C 1.106 177.979 176.870 0.004 0.000 1.065 195 L CA -0.067 54.771 54.840 -0.003 0.000 0.842 195 L CB 0.136 42.206 42.059 0.019 0.000 1.033 195 L HN 0.142 nan 8.230 nan 0.000 0.474 196 E N 0.000 120.196 120.200 -0.007 0.000 2.725 196 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 196 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 196 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 196 E HN 0.000 nan 8.360 nan 0.000 0.440