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 3hgk_1_H DATA FIRST_RESID 124 DATA SEQUENCE GAVAHANSIV QQLVSEGADI SHTRNMLRNA MNGDAVAFSR VEQNIFRQHF DATA SEQUENCE PNMPMHGISR DSELAIELRG ALRRAVH 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.000 124 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 124 G C 0.000 174.941 174.900 0.069 0.000 0.000 124 G CA 0.000 45.132 45.100 0.053 0.000 0.000 125 A N -2.282 120.569 122.820 0.052 0.000 1.570 125 A HA 0.488 4.809 4.320 0.001 0.000 0.212 125 A C 1.934 179.532 177.584 0.023 0.000 1.855 125 A CA 1.587 53.639 52.037 0.025 0.000 1.415 125 A CB -0.403 18.598 19.000 0.001 0.000 1.376 125 A HN 1.281 nan 8.150 nan 0.000 0.370 126 V N 1.104 121.030 119.914 0.021 0.000 2.667 126 V HA -0.042 4.078 4.120 0.001 0.000 0.252 126 V C 2.777 178.886 176.094 0.024 0.000 1.065 126 V CA 2.014 64.324 62.300 0.016 0.000 1.083 126 V CB -1.195 30.636 31.823 0.013 0.000 0.692 126 V HN 0.588 nan 8.190 nan 0.000 0.468 127 A N -0.098 122.743 122.820 0.035 0.000 1.854 127 A HA -0.225 4.095 4.320 0.001 0.000 0.214 127 A C 2.158 179.770 177.584 0.047 0.000 1.192 127 A CA 1.920 53.975 52.037 0.030 0.000 0.611 127 A CB -0.928 18.086 19.000 0.023 0.000 0.832 127 A HN 0.679 nan 8.150 nan 0.000 0.442 128 H N -0.400 118.639 119.070 -0.051 0.000 2.290 128 H HA -0.102 4.454 4.556 0.001 0.000 0.298 128 H C 2.323 177.562 175.328 -0.149 0.000 1.087 128 H CA 1.659 57.655 56.048 -0.086 0.000 1.291 128 H CB -0.098 29.620 29.762 -0.074 0.000 1.369 128 H HN 0.441 nan 8.280 nan 0.000 0.492 129 A N 1.036 123.894 122.820 0.062 0.000 1.903 129 A HA -0.305 4.016 4.320 0.001 0.000 0.219 129 A C 2.207 179.766 177.584 -0.042 0.000 1.191 129 A CA 2.051 54.057 52.037 -0.051 0.000 0.638 129 A CB -0.648 18.327 19.000 -0.043 0.000 0.823 129 A HN 0.600 nan 8.150 nan 0.000 0.451 130 N N 0.308 119.002 118.700 -0.010 0.000 2.104 130 N HA -0.115 4.625 4.740 0.001 0.000 0.190 130 N C 1.939 177.437 175.510 -0.021 0.000 1.024 130 N CA 1.585 54.629 53.050 -0.009 0.000 0.853 130 N CB -0.576 37.912 38.487 0.001 0.000 1.008 130 N HN 0.496 nan 8.380 nan 0.000 0.424 131 S N 1.216 116.895 115.700 -0.036 0.000 2.387 131 S HA -0.083 4.387 4.470 0.001 0.000 0.230 131 S C 2.069 176.636 174.600 -0.056 0.000 1.035 131 S CA 0.882 59.053 58.200 -0.048 0.000 1.014 131 S CB -0.246 62.902 63.200 -0.087 0.000 0.836 131 S HN 0.345 nan 8.310 nan 0.000 0.466 132 I N 1.087 121.575 120.570 -0.135 0.000 2.406 132 I HA -0.072 4.099 4.170 0.001 0.000 0.249 132 I C 2.010 178.123 176.117 -0.006 0.000 1.122 132 I CA 0.643 61.851 61.300 -0.154 0.000 1.431 132 I CB -0.513 37.245 38.000 -0.404 0.000 1.087 132 I HN 0.134 nan 8.210 nan 0.000 0.424 133 V N 0.244 120.158 119.914 0.000 0.000 2.515 133 V HA -0.204 3.916 4.120 0.001 0.000 0.250 133 V C 2.508 178.629 176.094 0.046 0.000 1.058 133 V CA 1.364 63.691 62.300 0.044 0.000 1.064 133 V CB -0.805 31.038 31.823 0.033 0.000 0.675 133 V HN 0.403 nan 8.190 nan 0.000 0.461 134 Q N 0.395 120.212 119.800 0.028 0.000 2.030 134 Q HA -0.243 4.097 4.340 0.001 0.000 0.204 134 Q C 2.358 178.383 176.000 0.043 0.000 0.986 134 Q CA 2.002 57.822 55.803 0.029 0.000 0.843 134 Q CB -0.443 28.304 28.738 0.016 0.000 0.904 134 Q HN 0.733 nan 8.270 nan 0.000 0.420 135 Q N 0.275 120.107 119.800 0.054 0.000 1.985 135 Q HA -0.182 4.158 4.340 0.001 0.000 0.207 135 Q C 2.394 178.442 176.000 0.079 0.000 0.996 135 Q CA 1.577 57.422 55.803 0.071 0.000 0.851 135 Q CB -0.396 28.405 28.738 0.105 0.000 0.921 135 Q HN 0.283 nan 8.270 nan 0.000 0.418 136 L N -0.116 121.170 121.223 0.106 0.000 2.010 136 L HA -0.303 4.037 4.340 0.001 0.000 0.219 136 L C 2.376 179.293 176.870 0.078 0.000 1.077 136 L CA 1.344 56.252 54.840 0.113 0.000 0.773 136 L CB -0.755 41.394 42.059 0.151 0.000 0.892 136 L HN 0.152 nan 8.230 nan 0.000 0.436 137 V N -0.772 119.180 119.914 0.064 0.000 2.379 137 V HA -0.209 3.912 4.120 0.001 0.000 0.245 137 V C 2.613 178.729 176.094 0.038 0.000 1.044 137 V CA 1.752 64.080 62.300 0.046 0.000 1.036 137 V CB -0.595 31.251 31.823 0.039 0.000 0.664 137 V HN 0.652 nan 8.190 nan 0.000 0.453 138 S N 0.486 116.208 115.700 0.037 0.000 2.423 138 S HA -0.163 4.307 4.470 0.001 0.000 0.231 138 S C 1.414 176.032 174.600 0.029 0.000 1.014 138 S CA 1.331 59.549 58.200 0.029 0.000 0.965 138 S CB -0.414 62.802 63.200 0.027 0.000 0.785 138 S HN 0.742 nan 8.310 nan 0.000 0.495 139 E N 0.704 120.926 120.200 0.038 0.000 2.423 139 E HA 0.350 4.701 4.350 0.001 0.000 0.198 139 E C 1.029 177.649 176.600 0.032 0.000 1.038 139 E CA 0.032 56.452 56.400 0.034 0.000 1.011 139 E CB -0.133 29.592 29.700 0.042 0.000 1.118 139 E HN 0.658 nan 8.360 nan 0.000 0.451 140 G N 1.498 110.316 108.800 0.030 0.000 2.205 140 G HA2 -0.407 3.554 3.960 0.001 0.000 0.269 140 G HA3 -0.407 3.554 3.960 0.001 0.000 0.269 140 G C 0.540 175.457 174.900 0.029 0.000 0.977 140 G CA 0.296 45.411 45.100 0.025 0.000 0.652 140 G HN 0.507 nan 8.290 nan 0.000 0.539 141 A N 0.371 123.218 122.820 0.044 0.000 2.524 141 A HA 0.456 4.776 4.320 0.001 0.000 0.250 141 A C 0.522 178.143 177.584 0.062 0.000 1.078 141 A CA 0.757 52.829 52.037 0.058 0.000 0.761 141 A CB 0.161 19.214 19.000 0.088 0.000 1.012 141 A HN 0.831 nan 8.150 nan 0.000 0.500 142 D N 2.795 123.227 120.400 0.054 0.000 2.346 142 D HA 0.116 4.757 4.640 0.001 0.000 0.267 142 D C 1.240 177.597 176.300 0.096 0.000 1.320 142 D CA 0.120 54.155 54.000 0.058 0.000 0.951 142 D CB -0.077 40.747 40.800 0.040 0.000 1.079 142 D HN 0.472 nan 8.370 nan 0.000 0.509 143 I N 1.480 122.096 120.570 0.078 0.000 2.454 143 I HA -0.185 3.985 4.170 0.001 0.000 0.254 143 I C 2.034 178.190 176.117 0.065 0.000 1.156 143 I CA 0.940 62.291 61.300 0.085 0.000 1.433 143 I CB -0.627 37.412 38.000 0.066 0.000 1.082 143 I HN 0.374 nan 8.210 nan 0.000 0.432 144 S N 1.463 117.190 115.700 0.046 0.000 2.353 144 S HA -0.372 4.099 4.470 0.001 0.000 0.222 144 S C 2.340 176.962 174.600 0.037 0.000 1.035 144 S CA 1.758 59.970 58.200 0.021 0.000 1.025 144 S CB -1.256 61.952 63.200 0.013 0.000 0.902 144 S HN 0.742 nan 8.310 nan 0.000 0.440 145 H N 1.331 120.390 119.070 -0.018 0.000 2.353 145 H HA -0.074 4.482 4.556 0.000 0.000 0.300 145 H C 1.994 177.296 175.328 -0.044 0.000 1.090 145 H CA 2.069 58.094 56.048 -0.038 0.000 1.327 145 H CB -0.944 28.793 29.762 -0.042 0.000 1.383 145 H HN 0.516 nan 8.280 nan 0.000 0.508 146 T N 1.235 115.791 114.554 0.004 0.000 2.699 146 T HA -0.166 4.184 4.350 0.001 0.000 0.268 146 T C 2.207 176.898 174.700 -0.014 0.000 1.036 146 T CA 1.500 63.605 62.100 0.010 0.000 1.147 146 T CB -0.161 68.820 68.868 0.188 0.000 0.862 146 T HN 0.394 nan 8.240 nan 0.000 0.446 147 R N 0.926 121.427 120.500 0.003 0.000 2.083 147 R HA -0.095 4.245 4.340 0.001 0.000 0.237 147 R C 2.411 178.664 176.300 -0.079 0.000 1.137 147 R CA 1.596 57.701 56.100 0.007 0.000 0.951 147 R CB -0.392 29.907 30.300 -0.002 0.000 0.851 147 R HN 0.378 nan 8.270 nan 0.000 0.434 148 N N 0.137 118.731 118.700 -0.176 0.000 2.192 148 N HA -0.177 4.563 4.740 0.001 0.000 0.188 148 N C 1.562 176.897 175.510 -0.292 0.000 1.013 148 N CA 1.387 54.305 53.050 -0.220 0.000 0.863 148 N CB -0.127 38.203 38.487 -0.261 0.000 0.990 148 N HN 0.168 nan 8.380 nan 0.000 0.430 149 M N -0.326 119.002 119.600 -0.453 0.000 2.236 149 M HA 0.089 4.570 4.480 0.001 0.000 0.266 149 M C 1.890 178.045 176.300 -0.242 0.000 1.070 149 M CA 0.509 55.446 55.300 -0.604 0.000 1.137 149 M CB -0.960 30.820 32.600 -1.366 0.000 1.378 149 M HN 0.100 nan 8.290 nan 0.000 0.426 150 L N 0.352 121.585 121.223 0.017 0.000 2.093 150 L HA -0.121 4.220 4.340 0.001 0.000 0.208 150 L C 2.613 179.523 176.870 0.067 0.000 1.085 150 L CA 1.778 56.744 54.840 0.209 0.000 0.755 150 L CB -0.640 41.592 42.059 0.288 0.000 0.904 150 L HN 0.224 nan 8.230 nan 0.000 0.435 151 R N -0.674 119.826 120.500 0.001 0.000 2.070 151 R HA -0.174 4.167 4.340 0.001 0.000 0.232 151 R C 2.056 178.338 176.300 -0.030 0.000 1.138 151 R CA 1.715 57.805 56.100 -0.017 0.000 0.936 151 R CB -0.259 30.022 30.300 -0.032 0.000 0.839 151 R HN 0.390 nan 8.270 nan 0.000 0.429 152 N N 0.580 119.240 118.700 -0.067 0.000 2.184 152 N HA -0.207 4.533 4.740 0.001 0.000 0.190 152 N C 1.461 176.952 175.510 -0.032 0.000 1.011 152 N CA 1.639 54.647 53.050 -0.070 0.000 0.867 152 N CB -0.403 38.005 38.487 -0.131 0.000 0.993 152 N HN 0.371 nan 8.380 nan 0.000 0.433 153 A N 0.658 123.478 122.820 -0.001 0.000 1.854 153 A HA -0.033 4.287 4.320 0.001 0.000 0.214 153 A C 2.252 179.849 177.584 0.021 0.000 1.192 153 A CA 1.352 53.423 52.037 0.057 0.000 0.611 153 A CB -0.443 18.659 19.000 0.171 0.000 0.832 153 A HN 0.187 nan 8.150 nan 0.000 0.442 154 M N -0.146 119.455 119.600 0.002 0.000 2.200 154 M HA -0.100 4.380 4.480 0.001 0.000 0.265 154 M C 1.704 177.994 176.300 -0.016 0.000 1.066 154 M CA 1.059 56.346 55.300 -0.021 0.000 1.127 154 M CB -0.457 32.124 32.600 -0.031 0.000 1.379 154 M HN 0.346 nan 8.290 nan 0.000 0.420 155 N N 0.357 119.049 118.700 -0.013 0.000 2.205 155 N HA -0.090 4.651 4.740 0.001 0.000 0.186 155 N C 1.330 176.834 175.510 -0.009 0.000 1.015 155 N CA 1.699 54.741 53.050 -0.013 0.000 0.862 155 N CB -0.251 38.227 38.487 -0.016 0.000 0.986 155 N HN 0.570 nan 8.380 nan 0.000 0.429 156 G N 0.535 109.331 108.800 -0.006 0.000 2.131 156 G HA2 -0.178 3.783 3.960 0.001 0.000 0.201 156 G HA3 -0.178 3.783 3.960 0.001 0.000 0.201 156 G C -0.691 174.208 174.900 -0.001 0.000 1.000 156 G CA -0.158 44.942 45.100 0.001 0.000 0.680 156 G HN 0.240 nan 8.290 nan 0.000 0.514 157 D N 0.408 120.802 120.400 -0.009 0.000 2.312 157 D HA 0.556 5.196 4.640 0.001 0.000 0.248 157 D C 0.961 177.251 176.300 -0.017 0.000 1.086 157 D CA 0.470 54.461 54.000 -0.016 0.000 0.948 157 D CB 1.289 42.073 40.800 -0.027 0.000 1.162 157 D HN 0.646 nan 8.370 nan 0.000 0.446 158 A N 1.148 123.958 122.820 -0.017 0.000 2.553 158 A HA 0.263 4.583 4.320 0.001 0.000 0.258 158 A C 0.542 178.102 177.584 -0.039 0.000 1.069 158 A CA -0.277 51.751 52.037 -0.015 0.000 0.767 158 A CB -0.519 18.474 19.000 -0.011 0.000 0.997 158 A HN 0.359 nan 8.150 nan 0.000 0.512 159 V N 0.254 120.149 119.914 -0.032 0.000 2.716 159 V HA 0.864 4.984 4.120 0.001 0.000 0.304 159 V C 0.328 176.376 176.094 -0.077 0.000 1.053 159 V CA -0.244 61.995 62.300 -0.102 0.000 0.984 159 V CB 1.510 33.294 31.823 -0.064 0.000 1.021 159 V HN 1.625 nan 8.190 nan 0.000 0.467 160 A N 3.263 125.978 122.820 -0.174 0.000 3.156 160 A HA 0.688 5.008 4.320 0.001 0.000 0.311 160 A C -0.776 176.769 177.584 -0.064 0.000 1.129 160 A CA -0.382 51.621 52.037 -0.057 0.000 0.809 160 A CB -0.172 18.816 19.000 -0.020 0.000 1.257 160 A HN 0.684 nan 8.150 nan 0.000 0.491 161 F N 1.584 121.543 119.950 0.016 0.000 2.444 161 F HA 0.403 4.930 4.527 0.000 0.000 0.331 161 F C 1.537 177.349 175.800 0.020 0.000 1.167 161 F CA 0.848 58.852 58.000 0.006 0.000 1.262 161 F CB 1.198 40.138 39.000 -0.101 0.000 1.196 161 F HN 0.543 nan 8.300 nan 0.000 0.583 162 S N 1.840 117.686 115.700 0.243 0.000 2.652 162 S HA 0.380 4.851 4.470 0.001 0.000 0.270 162 S C 1.133 175.783 174.600 0.082 0.000 1.243 162 S CA -0.816 57.439 58.200 0.092 0.000 0.999 162 S CB 1.290 64.497 63.200 0.011 0.000 0.973 162 S HN 0.682 nan 8.310 nan 0.000 0.544 163 R N 0.279 120.801 120.500 0.038 0.000 2.113 163 R HA -0.127 4.213 4.340 0.001 0.000 0.244 163 R C 2.128 178.436 176.300 0.013 0.000 1.142 163 R CA 1.948 58.061 56.100 0.021 0.000 0.953 163 R CB -1.242 29.064 30.300 0.010 0.000 0.860 163 R HN 0.612 nan 8.270 nan 0.000 0.438 164 V N 1.182 121.107 119.914 0.018 0.000 2.219 164 V HA -0.310 3.810 4.120 0.001 0.000 0.248 164 V C 2.057 178.160 176.094 0.016 0.000 1.053 164 V CA 2.247 64.559 62.300 0.022 0.000 1.009 164 V CB -0.601 31.240 31.823 0.030 0.000 0.636 164 V HN 0.404 nan 8.190 nan 0.000 0.445 165 E N -0.343 119.869 120.200 0.020 0.000 2.085 165 E HA -0.317 4.033 4.350 0.001 0.000 0.194 165 E C 2.304 178.714 176.600 -0.317 0.000 0.994 165 E CA 1.587 57.944 56.400 -0.073 0.000 0.801 165 E CB -0.213 29.545 29.700 0.097 0.000 0.743 165 E HN 0.686 nan 8.360 nan 0.000 0.453 166 Q N 0.668 120.335 119.800 -0.222 0.000 2.084 166 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 166 Q C 2.056 177.959 176.000 -0.162 0.000 0.978 166 Q CA 1.201 56.811 55.803 -0.322 0.000 0.844 166 Q CB 0.051 28.729 28.738 -0.100 0.000 0.898 166 Q HN 0.123 nan 8.270 nan 0.000 0.426 167 N N 0.205 118.864 118.700 -0.068 0.000 2.354 167 N HA -0.049 4.692 4.740 0.001 0.000 0.179 167 N C 1.700 177.211 175.510 0.003 0.000 1.021 167 N CA 0.673 53.706 53.050 -0.029 0.000 0.887 167 N CB 0.030 38.507 38.487 -0.017 0.000 0.974 167 N HN 0.342 nan 8.380 nan 0.000 0.437 168 I N -0.435 120.167 120.570 0.054 0.000 2.252 168 I HA -0.239 3.931 4.170 0.001 0.000 0.245 168 I C 1.728 178.001 176.117 0.260 0.000 1.102 168 I CA 1.026 62.423 61.300 0.162 0.000 1.385 168 I CB -0.356 37.795 38.000 0.251 0.000 1.064 168 I HN 0.043 nan 8.210 nan 0.000 0.414 169 F N 0.380 120.271 119.950 -0.098 0.000 2.259 169 F HA -0.093 4.434 4.527 0.001 0.000 0.298 169 F C 2.698 178.433 175.800 -0.108 0.000 1.088 169 F CA 0.435 58.375 58.000 -0.100 0.000 1.358 169 F CB -0.114 38.776 39.000 -0.183 0.000 1.040 169 F HN -0.081 nan 8.300 nan 0.000 0.505 170 R N 0.696 121.236 120.500 0.068 0.000 2.280 170 R HA -0.116 4.225 4.340 0.001 0.000 0.207 170 R C 1.786 178.034 176.300 -0.087 0.000 1.043 170 R CA 0.751 56.855 56.100 0.007 0.000 1.006 170 R CB -0.039 30.254 30.300 -0.011 0.000 0.885 170 R HN 0.417 nan 8.270 nan 0.000 0.467 171 Q N -1.258 118.427 119.800 -0.193 0.000 2.123 171 Q HA -0.122 4.219 4.340 0.001 0.000 0.199 171 Q C 1.419 177.137 176.000 -0.469 0.000 0.966 171 Q CA 1.043 56.626 55.803 -0.366 0.000 0.845 171 Q CB 0.133 28.539 28.738 -0.554 0.000 0.907 171 Q HN 0.547 nan 8.270 nan 0.000 0.439 172 H N -1.470 117.431 119.070 -0.282 0.000 2.516 172 H HA 0.084 4.641 4.556 0.000 0.000 0.284 172 H C -0.032 174.968 175.328 -0.546 0.000 0.999 172 H CA 0.461 56.227 56.048 -0.470 0.000 1.303 172 H CB 0.473 29.779 29.762 -0.760 0.000 1.452 172 H HN 0.093 nan 8.280 nan 0.000 0.530 173 F N 2.982 122.942 119.950 0.017 0.000 2.310 173 F HA 0.289 4.816 4.527 0.001 0.000 0.365 173 F C -1.584 174.206 175.800 -0.017 0.000 1.080 173 F CA -3.296 54.698 58.000 -0.010 0.000 1.187 173 F CB 0.925 39.913 39.000 -0.021 0.000 1.465 173 F HN -0.056 nan 8.300 nan 0.000 0.496 174 P HA -0.181 nan 4.420 nan 0.000 0.215 174 P C 0.514 177.815 177.300 0.002 0.000 1.157 174 P CA 1.599 64.714 63.100 0.025 0.000 0.868 174 P CB 0.299 32.007 31.700 0.012 0.000 0.788 175 N N -0.978 117.715 118.700 -0.011 0.000 2.434 175 N HA 0.102 4.842 4.740 0.001 0.000 0.196 175 N C 1.749 177.184 175.510 -0.126 0.000 1.183 175 N CA -0.185 52.758 53.050 -0.178 0.000 0.849 175 N CB -0.512 37.774 38.487 -0.335 0.000 0.992 175 N HN 0.091 nan 8.380 nan 0.000 0.460 176 M N 1.340 120.953 119.600 0.022 0.000 2.108 176 M HA -0.128 4.353 4.480 0.001 0.000 0.257 176 M C -1.095 175.222 176.300 0.028 0.000 1.071 176 M CA 1.958 57.298 55.300 0.066 0.000 1.093 176 M CB -0.666 32.022 32.600 0.146 0.000 1.345 176 M HN 0.025 nan 8.290 nan 0.000 0.403 177 P HA -0.181 nan 4.420 nan 0.000 0.216 177 P C 1.393 178.693 177.300 -0.001 0.000 1.150 177 P CA 1.536 64.636 63.100 0.000 0.000 0.843 177 P CB -0.103 31.585 31.700 -0.020 0.000 0.787 178 M N -2.783 116.785 119.600 -0.053 0.000 2.751 178 M HA 0.050 4.530 4.480 0.001 0.000 0.252 178 M C 2.212 178.593 176.300 0.136 0.000 1.264 178 M CA 1.571 56.868 55.300 -0.005 0.000 1.237 178 M CB -1.346 31.183 32.600 -0.119 0.000 1.242 178 M HN 0.115 nan 8.290 nan 0.000 0.525 179 H N 0.043 119.126 119.070 0.022 0.000 2.320 179 H HA 0.282 4.838 4.556 0.000 0.000 0.309 179 H C 0.701 176.028 175.328 -0.001 0.000 1.057 179 H CA 0.099 56.153 56.048 0.010 0.000 1.374 179 H CB -0.188 29.580 29.762 0.011 0.000 1.421 179 H HN 0.496 nan 8.280 nan 0.000 0.532 180 G N 2.153 111.021 108.800 0.113 0.000 2.905 180 G HA2 -0.260 3.701 3.960 0.001 0.000 0.209 180 G HA3 -0.260 3.701 3.960 0.001 0.000 0.209 180 G C -0.017 174.847 174.900 -0.061 0.000 0.658 180 G CA 0.131 45.251 45.100 0.033 0.000 0.826 180 G HN 0.592 nan 8.290 nan 0.000 0.359 181 I N -0.000 120.414 120.570 -0.259 0.000 3.642 181 I HA -0.249 3.921 4.170 0.001 0.000 0.126 181 I C 1.214 177.205 176.117 -0.209 0.000 1.001 181 I CA 1.019 62.059 61.300 -0.433 0.000 2.743 181 I CB -1.326 36.421 38.000 -0.422 0.000 1.244 181 I HN 0.896 nan 8.210 nan 0.000 0.343 182 S N 4.211 119.808 115.700 -0.172 0.000 2.596 182 S HA 0.218 4.688 4.470 0.001 0.000 0.260 182 S C 1.529 176.074 174.600 -0.091 0.000 1.336 182 S CA 0.244 58.387 58.200 -0.094 0.000 0.993 182 S CB 1.406 64.565 63.200 -0.068 0.000 0.923 182 S HN 0.702 nan 8.310 nan 0.000 0.567 183 R N 0.977 121.442 120.500 -0.057 0.000 2.070 183 R HA -0.085 4.256 4.340 0.001 0.000 0.233 183 R C 0.899 177.172 176.300 -0.045 0.000 1.137 183 R CA 2.291 58.364 56.100 -0.045 0.000 0.945 183 R CB -0.499 29.782 30.300 -0.031 0.000 0.845 183 R HN 0.708 nan 8.270 nan 0.000 0.430 184 D N 0.454 120.831 120.400 -0.040 0.000 2.349 184 D HA -0.034 4.607 4.640 0.001 0.000 0.215 184 D C 0.041 176.321 176.300 -0.034 0.000 1.016 184 D CA 0.302 54.283 54.000 -0.031 0.000 0.870 184 D CB 0.195 40.981 40.800 -0.024 0.000 0.917 184 D HN 0.136 nan 8.370 nan 0.000 0.524 185 S N 1.477 117.147 115.700 -0.051 0.000 2.714 185 S HA -0.112 4.359 4.470 0.001 0.000 0.318 185 S C 1.395 175.975 174.600 -0.033 0.000 1.219 185 S CA -0.115 58.057 58.200 -0.047 0.000 1.175 185 S CB 0.443 63.584 63.200 -0.100 0.000 0.961 185 S HN 0.187 nan 8.310 nan 0.000 0.518 186 E N 4.125 124.316 120.200 -0.016 0.000 2.048 186 E HA -0.239 4.111 4.350 0.001 0.000 0.202 186 E C 1.814 178.405 176.600 -0.016 0.000 1.021 186 E CA 1.731 58.123 56.400 -0.014 0.000 0.825 186 E CB -0.246 29.448 29.700 -0.009 0.000 0.756 186 E HN 0.728 nan 8.360 nan 0.000 0.454 187 L N 1.047 122.261 121.223 -0.015 0.000 2.043 187 L HA -0.196 4.145 4.340 0.001 0.000 0.212 187 L C 2.356 179.243 176.870 0.029 0.000 1.075 187 L CA 2.446 57.263 54.840 -0.038 0.000 0.752 187 L CB -1.005 40.997 42.059 -0.095 0.000 0.891 187 L HN 0.286 nan 8.230 nan 0.000 0.432 188 A N -0.451 122.401 122.820 0.053 0.000 1.902 188 A HA -0.198 4.122 4.320 0.001 0.000 0.217 188 A C 2.243 179.816 177.584 -0.018 0.000 1.181 188 A CA 2.137 54.163 52.037 -0.018 0.000 0.623 188 A CB -0.866 17.994 19.000 -0.233 0.000 0.818 188 A HN 0.527 nan 8.150 nan 0.000 0.443 189 I N -0.400 120.156 120.570 -0.024 0.000 2.179 189 I HA -0.236 3.934 4.170 0.001 0.000 0.242 189 I C 2.489 178.604 176.117 -0.003 0.000 1.088 189 I CA 1.438 62.730 61.300 -0.014 0.000 1.357 189 I CB -0.447 37.545 38.000 -0.015 0.000 1.051 189 I HN 0.263 nan 8.210 nan 0.000 0.409 190 E N 0.564 120.761 120.200 -0.006 0.000 2.085 190 E HA -0.232 4.118 4.350 0.001 0.000 0.194 190 E C 2.173 178.773 176.600 -0.001 0.000 0.994 190 E CA 1.212 57.609 56.400 -0.005 0.000 0.801 190 E CB -0.411 29.281 29.700 -0.013 0.000 0.743 190 E HN 0.322 nan 8.360 nan 0.000 0.453 191 L N 1.401 122.621 121.223 -0.004 0.000 2.131 191 L HA -0.130 4.211 4.340 0.001 0.000 0.210 191 L C 2.465 179.353 176.870 0.031 0.000 1.092 191 L CA 1.563 56.403 54.840 0.000 0.000 0.759 191 L CB -0.370 41.685 42.059 -0.007 0.000 0.903 191 L HN -0.029 nan 8.230 nan 0.000 0.435 192 R N -0.898 119.622 120.500 0.032 0.000 2.081 192 R HA -0.131 4.209 4.340 0.001 0.000 0.235 192 R C 2.093 178.414 176.300 0.035 0.000 1.131 192 R CA 1.433 57.556 56.100 0.039 0.000 0.960 192 R CB -0.618 29.697 30.300 0.026 0.000 0.856 192 R HN 0.521 nan 8.270 nan 0.000 0.436 193 G N -0.138 108.679 108.800 0.027 0.000 2.394 193 G HA2 -0.203 3.757 3.960 0.001 0.000 0.214 193 G HA3 -0.203 3.757 3.960 0.001 0.000 0.214 193 G C 1.538 176.458 174.900 0.034 0.000 1.176 193 G CA 0.620 45.738 45.100 0.031 0.000 0.786 193 G HN 0.454 nan 8.290 nan 0.000 0.533 194 A N 0.390 123.226 122.820 0.026 0.000 1.917 194 A HA -0.027 4.293 4.320 0.001 0.000 0.219 194 A C 2.393 179.997 177.584 0.033 0.000 1.182 194 A CA 1.681 53.733 52.037 0.025 0.000 0.633 194 A CB -0.437 18.570 19.000 0.013 0.000 0.819 194 A HN 0.315 nan 8.150 nan 0.000 0.448 195 L N -0.910 120.337 121.223 0.039 0.000 2.007 195 L HA -0.068 4.272 4.340 0.001 0.000 0.205 195 L C 2.610 179.491 176.870 0.019 0.000 1.073 195 L CA 2.081 56.946 54.840 0.041 0.000 0.744 195 L CB -0.677 41.422 42.059 0.067 0.000 0.898 195 L HN 0.456 nan 8.230 nan 0.000 0.435 196 R N -0.349 120.165 120.500 0.023 0.000 2.119 196 R HA -0.229 4.111 4.340 0.001 0.000 0.246 196 R C 2.427 178.759 176.300 0.054 0.000 1.146 196 R CA 1.807 57.917 56.100 0.017 0.000 0.962 196 R CB -0.116 30.216 30.300 0.054 0.000 0.863 196 R HN 0.299 nan 8.270 nan 0.000 0.442 197 R N -0.512 120.038 120.500 0.083 0.000 2.057 197 R HA -0.037 4.303 4.340 0.001 0.000 0.229 197 R C 2.387 178.738 176.300 0.084 0.000 1.136 197 R CA 1.276 57.447 56.100 0.117 0.000 0.952 197 R CB -0.352 29.995 30.300 0.078 0.000 0.848 197 R HN 0.261 nan 8.270 nan 0.000 0.430 198 A N 0.778 123.622 122.820 0.041 0.000 1.978 198 A HA -0.136 4.184 4.320 0.001 0.000 0.220 198 A C 2.309 179.892 177.584 -0.003 0.000 1.170 198 A CA 1.436 53.489 52.037 0.027 0.000 0.636 198 A CB -0.576 18.439 19.000 0.025 0.000 0.810 198 A HN 0.136 nan 8.150 nan 0.000 0.448 199 V N 0.441 120.316 119.914 -0.065 0.000 2.392 199 V HA -0.168 3.953 4.120 0.001 0.000 0.249 199 V C 1.450 177.425 176.094 -0.197 0.000 1.059 199 V CA 1.413 63.614 62.300 -0.164 0.000 1.051 199 V CB -0.952 30.701 31.823 -0.283 0.000 0.658 199 V HN 0.613 nan 8.190 nan 0.000 0.455 200 H N 0.000 119.082 119.070 0.020 0.000 0.000 200 H HA 0.000 4.556 4.556 0.001 0.000 0.000 200 H CA 0.000 56.057 56.048 0.016 0.000 0.000 200 H CB 0.000 29.770 29.762 0.013 0.000 0.000 200 H HN 0.000 nan 8.280 nan 0.000 0.000