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_F 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 -0.000 0.000 0.000 124 G C 0.000 174.937 174.900 0.062 0.000 0.000 124 G CA 0.000 45.130 45.100 0.051 0.000 0.000 125 A N -1.999 120.849 122.820 0.048 0.000 1.827 125 A HA 0.513 4.833 4.320 -0.000 0.000 0.196 125 A C 1.945 179.547 177.584 0.031 0.000 1.833 125 A CA 1.605 53.656 52.037 0.024 0.000 1.363 125 A CB -0.230 18.767 19.000 -0.006 0.000 1.439 125 A HN 1.173 nan 8.150 nan 0.000 0.391 126 V N 0.835 120.766 119.914 0.028 0.000 2.548 126 V HA -0.045 4.074 4.120 -0.000 0.000 0.249 126 V C 2.822 178.936 176.094 0.032 0.000 1.055 126 V CA 1.956 64.270 62.300 0.023 0.000 1.065 126 V CB -1.126 30.707 31.823 0.017 0.000 0.681 126 V HN 0.552 nan 8.190 nan 0.000 0.462 127 A N -0.202 122.643 122.820 0.042 0.000 1.873 127 A HA -0.240 4.079 4.320 -0.000 0.000 0.215 127 A C 2.148 179.761 177.584 0.048 0.000 1.186 127 A CA 2.031 54.089 52.037 0.034 0.000 0.616 127 A CB -0.851 18.165 19.000 0.027 0.000 0.823 127 A HN 0.705 nan 8.150 nan 0.000 0.442 128 H N -0.510 118.536 119.070 -0.041 0.000 2.293 128 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 128 H C 2.339 177.588 175.328 -0.132 0.000 1.082 128 H CA 1.535 57.540 56.048 -0.072 0.000 1.308 128 H CB -0.097 29.629 29.762 -0.060 0.000 1.375 128 H HN 0.431 nan 8.280 nan 0.000 0.495 129 A N 1.097 123.975 122.820 0.097 0.000 1.903 129 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 129 A C 2.189 179.759 177.584 -0.022 0.000 1.191 129 A CA 2.051 54.080 52.037 -0.012 0.000 0.638 129 A CB -0.655 18.336 19.000 -0.015 0.000 0.823 129 A HN 0.602 nan 8.150 nan 0.000 0.451 130 N N 0.311 119.011 118.700 -0.000 0.000 2.104 130 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 130 N C 1.957 177.456 175.510 -0.018 0.000 1.024 130 N CA 1.591 54.639 53.050 -0.003 0.000 0.853 130 N CB -0.613 37.877 38.487 0.004 0.000 1.008 130 N HN 0.488 nan 8.380 nan 0.000 0.424 131 S N 1.338 117.015 115.700 -0.039 0.000 2.380 131 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 131 S C 2.096 176.667 174.600 -0.048 0.000 1.043 131 S CA 1.005 59.174 58.200 -0.052 0.000 1.038 131 S CB -0.293 62.845 63.200 -0.102 0.000 0.872 131 S HN 0.340 nan 8.310 nan 0.000 0.456 132 I N 1.129 121.626 120.570 -0.121 0.000 2.353 132 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 132 I C 2.080 178.205 176.117 0.014 0.000 1.119 132 I CA 0.657 61.883 61.300 -0.124 0.000 1.417 132 I CB -0.631 37.151 38.000 -0.363 0.000 1.078 132 I HN 0.127 nan 8.210 nan 0.000 0.421 133 V N 0.513 120.435 119.914 0.014 0.000 2.407 133 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 133 V C 2.541 178.666 176.094 0.051 0.000 1.055 133 V CA 1.548 63.880 62.300 0.053 0.000 1.049 133 V CB -0.900 30.947 31.823 0.040 0.000 0.662 133 V HN 0.435 nan 8.190 nan 0.000 0.455 134 Q N 0.270 120.089 119.800 0.031 0.000 2.002 134 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 134 Q C 2.369 178.393 176.000 0.041 0.000 0.988 134 Q CA 2.071 57.892 55.803 0.030 0.000 0.843 134 Q CB -0.457 28.291 28.738 0.016 0.000 0.908 134 Q HN 0.730 nan 8.270 nan 0.000 0.420 135 Q N 0.381 120.212 119.800 0.052 0.000 1.998 135 Q HA -0.205 4.135 4.340 -0.000 0.000 0.209 135 Q C 2.406 178.450 176.000 0.072 0.000 1.002 135 Q CA 1.705 57.548 55.803 0.066 0.000 0.858 135 Q CB -0.447 28.350 28.738 0.099 0.000 0.932 135 Q HN 0.287 nan 8.270 nan 0.000 0.416 136 L N -0.144 121.138 121.223 0.098 0.000 2.011 136 L HA -0.317 4.023 4.340 -0.000 0.000 0.225 136 L C 2.404 179.316 176.870 0.070 0.000 1.084 136 L CA 1.471 56.373 54.840 0.103 0.000 0.791 136 L CB -0.848 41.295 42.059 0.141 0.000 0.898 136 L HN 0.159 nan 8.230 nan 0.000 0.440 137 V N -0.638 119.312 119.914 0.060 0.000 2.358 137 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 137 V C 2.645 178.759 176.094 0.034 0.000 1.047 137 V CA 1.886 64.212 62.300 0.043 0.000 1.035 137 V CB -0.730 31.115 31.823 0.037 0.000 0.658 137 V HN 0.672 nan 8.190 nan 0.000 0.452 138 S N 0.463 116.183 115.700 0.033 0.000 2.423 138 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 138 S C 1.411 176.026 174.600 0.025 0.000 1.014 138 S CA 1.310 59.525 58.200 0.026 0.000 0.965 138 S CB -0.426 62.788 63.200 0.024 0.000 0.785 138 S HN 0.750 nan 8.310 nan 0.000 0.495 139 E N 0.698 120.917 120.200 0.032 0.000 2.370 139 E HA 0.347 4.697 4.350 -0.000 0.000 0.194 139 E C 1.130 177.745 176.600 0.025 0.000 1.057 139 E CA 0.044 56.460 56.400 0.028 0.000 1.011 139 E CB -0.172 29.549 29.700 0.034 0.000 1.132 139 E HN 0.658 nan 8.360 nan 0.000 0.450 140 G N 1.656 110.470 108.800 0.023 0.000 2.238 140 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.270 140 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.270 140 G C 0.650 175.563 174.900 0.021 0.000 0.977 140 G CA 0.309 45.419 45.100 0.018 0.000 0.639 140 G HN 0.541 nan 8.290 nan 0.000 0.544 141 A N 0.582 123.422 122.820 0.033 0.000 2.553 141 A HA 0.402 4.722 4.320 -0.000 0.000 0.258 141 A C 0.599 178.215 177.584 0.052 0.000 1.069 141 A CA 0.943 53.006 52.037 0.044 0.000 0.767 141 A CB 0.009 19.051 19.000 0.069 0.000 0.997 141 A HN 0.864 nan 8.150 nan 0.000 0.512 142 D N 2.900 123.324 120.400 0.041 0.000 2.356 142 D HA 0.070 4.710 4.640 -0.000 0.000 0.272 142 D C 1.234 177.589 176.300 0.093 0.000 1.337 142 D CA 0.292 54.322 54.000 0.050 0.000 0.970 142 D CB -0.100 40.718 40.800 0.030 0.000 1.092 142 D HN 0.496 nan 8.370 nan 0.000 0.516 143 I N 1.328 121.944 120.570 0.078 0.000 2.614 143 I HA -0.164 4.006 4.170 -0.000 0.000 0.258 143 I C 1.937 178.099 176.117 0.075 0.000 1.189 143 I CA 0.840 62.194 61.300 0.090 0.000 1.462 143 I CB -0.526 37.516 38.000 0.070 0.000 1.092 143 I HN 0.333 nan 8.210 nan 0.000 0.442 144 S N 1.217 116.950 115.700 0.055 0.000 2.348 144 S HA -0.343 4.127 4.470 -0.000 0.000 0.221 144 S C 2.295 176.926 174.600 0.051 0.000 1.033 144 S CA 1.564 59.783 58.200 0.031 0.000 1.010 144 S CB -1.247 61.963 63.200 0.018 0.000 0.891 144 S HN 0.719 nan 8.310 nan 0.000 0.442 145 H N 1.658 120.724 119.070 -0.007 0.000 2.353 145 H HA -0.079 4.477 4.556 0.000 0.000 0.300 145 H C 1.945 177.264 175.328 -0.014 0.000 1.090 145 H CA 2.100 58.136 56.048 -0.020 0.000 1.327 145 H CB -0.943 28.805 29.762 -0.024 0.000 1.383 145 H HN 0.495 nan 8.280 nan 0.000 0.508 146 T N 1.223 115.824 114.554 0.078 0.000 2.737 146 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 146 T C 2.201 176.931 174.700 0.050 0.000 1.040 146 T CA 1.388 63.536 62.100 0.081 0.000 1.142 146 T CB -0.143 68.846 68.868 0.203 0.000 0.861 146 T HN 0.386 nan 8.240 nan 0.000 0.456 147 R N 0.843 121.365 120.500 0.036 0.000 2.081 147 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 147 R C 2.371 178.641 176.300 -0.050 0.000 1.131 147 R CA 1.390 57.508 56.100 0.030 0.000 0.960 147 R CB -0.303 30.006 30.300 0.014 0.000 0.856 147 R HN 0.376 nan 8.270 nan 0.000 0.436 148 N N 0.207 118.818 118.700 -0.149 0.000 2.149 148 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 148 N C 1.601 176.953 175.510 -0.262 0.000 1.019 148 N CA 1.315 54.245 53.050 -0.200 0.000 0.857 148 N CB -0.127 38.211 38.487 -0.248 0.000 0.997 148 N HN 0.133 nan 8.380 nan 0.000 0.426 149 M N -0.103 119.255 119.600 -0.403 0.000 2.200 149 M HA 0.063 4.543 4.480 -0.000 0.000 0.265 149 M C 1.895 178.060 176.300 -0.225 0.000 1.066 149 M CA 0.576 55.556 55.300 -0.533 0.000 1.127 149 M CB -0.998 30.921 32.600 -1.135 0.000 1.379 149 M HN 0.104 nan 8.290 nan 0.000 0.420 150 L N 0.196 121.440 121.223 0.035 0.000 2.141 150 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 150 L C 2.568 179.473 176.870 0.058 0.000 1.094 150 L CA 1.669 56.629 54.840 0.199 0.000 0.763 150 L CB -0.593 41.633 42.059 0.279 0.000 0.908 150 L HN 0.213 nan 8.230 nan 0.000 0.437 151 R N -0.746 119.751 120.500 -0.004 0.000 2.062 151 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 151 R C 2.027 178.304 176.300 -0.039 0.000 1.136 151 R CA 1.595 57.681 56.100 -0.023 0.000 0.948 151 R CB -0.181 30.097 30.300 -0.036 0.000 0.845 151 R HN 0.375 nan 8.270 nan 0.000 0.430 152 N N 0.582 119.235 118.700 -0.079 0.000 2.137 152 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 152 N C 1.451 176.929 175.510 -0.053 0.000 1.017 152 N CA 1.620 54.617 53.050 -0.087 0.000 0.859 152 N CB -0.346 38.049 38.487 -0.153 0.000 1.002 152 N HN 0.346 nan 8.380 nan 0.000 0.428 153 A N 0.445 123.250 122.820 -0.025 0.000 1.872 153 A HA -0.015 4.304 4.320 -0.000 0.000 0.214 153 A C 2.213 179.806 177.584 0.015 0.000 1.187 153 A CA 1.168 53.229 52.037 0.040 0.000 0.614 153 A CB -0.372 18.729 19.000 0.168 0.000 0.826 153 A HN 0.178 nan 8.150 nan 0.000 0.442 154 M N -0.274 119.325 119.600 -0.003 0.000 2.156 154 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 154 M C 1.756 178.044 176.300 -0.020 0.000 1.067 154 M CA 0.982 56.268 55.300 -0.024 0.000 1.131 154 M CB -0.428 32.152 32.600 -0.034 0.000 1.368 154 M HN 0.352 nan 8.290 nan 0.000 0.416 155 N N 0.458 119.147 118.700 -0.018 0.000 2.149 155 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 155 N C 1.214 176.715 175.510 -0.014 0.000 1.019 155 N CA 1.796 54.836 53.050 -0.018 0.000 0.857 155 N CB -0.290 38.185 38.487 -0.021 0.000 0.997 155 N HN 0.552 nan 8.380 nan 0.000 0.426 156 G N 0.743 109.536 108.800 -0.011 0.000 2.215 156 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.198 156 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.198 156 G C -0.979 173.916 174.900 -0.008 0.000 1.047 156 G CA -0.277 44.820 45.100 -0.005 0.000 0.747 156 G HN 0.221 nan 8.290 nan 0.000 0.495 157 D N 0.227 120.617 120.400 -0.017 0.000 2.228 157 D HA 0.617 5.257 4.640 -0.000 0.000 0.247 157 D C 0.870 177.151 176.300 -0.031 0.000 0.995 157 D CA 0.383 54.367 54.000 -0.025 0.000 0.903 157 D CB 1.583 42.361 40.800 -0.036 0.000 1.205 157 D HN 0.684 nan 8.370 nan 0.000 0.459 158 A N 1.168 123.971 122.820 -0.028 0.000 2.573 158 A HA 0.261 4.581 4.320 -0.000 0.000 0.250 158 A C 0.573 178.120 177.584 -0.061 0.000 1.049 158 A CA -0.097 51.923 52.037 -0.028 0.000 0.767 158 A CB -0.406 18.581 19.000 -0.022 0.000 0.965 158 A HN 0.369 nan 8.150 nan 0.000 0.514 159 V N -0.084 119.792 119.914 -0.063 0.000 2.966 159 V HA 0.896 5.016 4.120 -0.000 0.000 0.317 159 V C 0.372 176.392 176.094 -0.124 0.000 1.070 159 V CA -0.272 61.934 62.300 -0.157 0.000 1.008 159 V CB 1.671 33.388 31.823 -0.177 0.000 1.070 159 V HN 1.717 nan 8.190 nan 0.000 0.457 160 A N 2.156 124.844 122.820 -0.221 0.000 3.474 160 A HA 0.635 4.955 4.320 -0.000 0.000 0.251 160 A C -0.586 176.967 177.584 -0.053 0.000 1.062 160 A CA -0.404 51.586 52.037 -0.078 0.000 0.945 160 A CB -0.387 18.596 19.000 -0.029 0.000 1.296 160 A HN 0.663 nan 8.150 nan 0.000 0.592 161 F N 1.600 121.562 119.950 0.020 0.000 2.539 161 F HA 0.303 4.829 4.527 -0.000 0.000 0.340 161 F C 1.601 177.414 175.800 0.023 0.000 1.185 161 F CA 1.262 59.267 58.000 0.009 0.000 1.333 161 F CB 0.838 39.783 39.000 -0.092 0.000 1.152 161 F HN 0.508 nan 8.300 nan 0.000 0.602 162 S N 2.021 117.871 115.700 0.249 0.000 2.669 162 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 162 S C 1.104 175.745 174.600 0.068 0.000 1.225 162 S CA -0.824 57.429 58.200 0.087 0.000 0.991 162 S CB 1.275 64.475 63.200 -0.000 0.000 0.987 162 S HN 0.649 nan 8.310 nan 0.000 0.552 163 R N 0.082 120.598 120.500 0.027 0.000 2.091 163 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 163 R C 2.116 178.415 176.300 -0.002 0.000 1.136 163 R CA 1.670 57.776 56.100 0.011 0.000 0.959 163 R CB -1.145 29.157 30.300 0.004 0.000 0.856 163 R HN 0.581 nan 8.270 nan 0.000 0.437 164 V N 1.324 121.239 119.914 0.001 0.000 2.214 164 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 164 V C 2.046 178.133 176.094 -0.012 0.000 1.051 164 V CA 2.164 64.466 62.300 0.003 0.000 1.003 164 V CB -0.617 31.213 31.823 0.011 0.000 0.635 164 V HN 0.372 nan 8.190 nan 0.000 0.447 165 E N -0.253 119.935 120.200 -0.019 0.000 2.058 165 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 165 E C 2.326 178.694 176.600 -0.387 0.000 0.997 165 E CA 1.614 57.930 56.400 -0.139 0.000 0.801 165 E CB -0.245 29.454 29.700 -0.002 0.000 0.746 165 E HN 0.653 nan 8.360 nan 0.000 0.450 166 Q N 0.613 120.240 119.800 -0.288 0.000 2.124 166 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 166 Q C 1.994 177.880 176.000 -0.190 0.000 0.977 166 Q CA 1.094 56.660 55.803 -0.394 0.000 0.850 166 Q CB 0.043 28.699 28.738 -0.136 0.000 0.901 166 Q HN 0.148 nan 8.270 nan 0.000 0.429 167 N N 0.259 118.908 118.700 -0.085 0.000 2.416 167 N HA -0.031 4.709 4.740 -0.000 0.000 0.177 167 N C 1.735 177.248 175.510 0.005 0.000 1.036 167 N CA 0.459 53.489 53.050 -0.034 0.000 0.901 167 N CB 0.042 38.515 38.487 -0.023 0.000 0.976 167 N HN 0.319 nan 8.380 nan 0.000 0.444 168 I N -0.283 120.317 120.570 0.049 0.000 2.226 168 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 168 I C 1.808 178.098 176.117 0.288 0.000 1.100 168 I CA 1.044 62.442 61.300 0.164 0.000 1.374 168 I CB -0.358 37.783 38.000 0.235 0.000 1.057 168 I HN 0.049 nan 8.210 nan 0.000 0.413 169 F N 0.450 120.360 119.950 -0.067 0.000 2.146 169 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 169 F C 2.796 178.556 175.800 -0.068 0.000 1.096 169 F CA 0.679 58.649 58.000 -0.051 0.000 1.275 169 F CB -0.215 38.691 39.000 -0.156 0.000 1.008 169 F HN -0.077 nan 8.300 nan 0.000 0.480 170 R N 0.733 121.294 120.500 0.102 0.000 2.193 170 R HA -0.178 4.162 4.340 -0.000 0.000 0.229 170 R C 1.923 178.185 176.300 -0.064 0.000 1.110 170 R CA 1.185 57.302 56.100 0.029 0.000 0.988 170 R CB -0.145 30.154 30.300 -0.000 0.000 0.871 170 R HN 0.435 nan 8.270 nan 0.000 0.458 171 Q N -1.325 118.383 119.800 -0.153 0.000 2.079 171 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 171 Q C 1.647 177.384 176.000 -0.439 0.000 0.974 171 Q CA 1.182 56.794 55.803 -0.319 0.000 0.840 171 Q CB 0.049 28.507 28.738 -0.467 0.000 0.898 171 Q HN 0.558 nan 8.270 nan 0.000 0.430 172 H N -1.510 117.387 119.070 -0.288 0.000 2.486 172 H HA 0.071 4.627 4.556 -0.000 0.000 0.287 172 H C -0.042 174.907 175.328 -0.632 0.000 1.010 172 H CA 0.553 56.291 56.048 -0.516 0.000 1.324 172 H CB 0.462 29.733 29.762 -0.819 0.000 1.446 172 H HN 0.099 nan 8.280 nan 0.000 0.537 173 F N 2.609 122.575 119.950 0.028 0.000 2.310 173 F HA 0.285 4.812 4.527 -0.000 0.000 0.365 173 F C -1.614 174.175 175.800 -0.018 0.000 1.080 173 F CA -3.204 54.791 58.000 -0.009 0.000 1.187 173 F CB 1.083 40.068 39.000 -0.025 0.000 1.465 173 F HN -0.064 nan 8.300 nan 0.000 0.496 174 P HA -0.175 nan 4.420 nan 0.000 0.214 174 P C 0.529 177.824 177.300 -0.009 0.000 1.163 174 P CA 1.576 64.685 63.100 0.016 0.000 0.883 174 P CB 0.296 31.993 31.700 -0.004 0.000 0.788 175 N N -0.809 117.868 118.700 -0.039 0.000 2.485 175 N HA 0.075 4.815 4.740 -0.000 0.000 0.199 175 N C 1.732 177.174 175.510 -0.113 0.000 1.236 175 N CA -0.190 52.733 53.050 -0.212 0.000 0.852 175 N CB -0.524 37.674 38.487 -0.481 0.000 1.018 175 N HN 0.116 nan 8.380 nan 0.000 0.457 176 M N 1.229 120.847 119.600 0.030 0.000 2.106 176 M HA -0.094 4.386 4.480 -0.000 0.000 0.259 176 M C -1.132 175.201 176.300 0.055 0.000 1.068 176 M CA 1.792 57.142 55.300 0.083 0.000 1.100 176 M CB -0.628 32.069 32.600 0.162 0.000 1.351 176 M HN 0.018 nan 8.290 nan 0.000 0.404 177 P HA -0.177 nan 4.420 nan 0.000 0.215 177 P C 1.464 178.783 177.300 0.033 0.000 1.157 177 P CA 1.549 64.665 63.100 0.027 0.000 0.874 177 P CB -0.116 31.585 31.700 0.002 0.000 0.790 178 M N -2.344 117.255 119.600 -0.001 0.000 2.369 178 M HA 0.019 4.499 4.480 -0.000 0.000 0.254 178 M C 2.363 178.769 176.300 0.178 0.000 1.136 178 M CA 1.668 57.005 55.300 0.061 0.000 1.190 178 M CB -1.693 30.918 32.600 0.018 0.000 1.289 178 M HN 0.104 nan 8.290 nan 0.000 0.468 179 H N 0.191 119.278 119.070 0.028 0.000 2.294 179 H HA 0.215 4.771 4.556 -0.000 0.000 0.306 179 H C 0.725 176.058 175.328 0.008 0.000 1.065 179 H CA 0.131 56.189 56.048 0.016 0.000 1.343 179 H CB -0.353 29.418 29.762 0.016 0.000 1.396 179 H HN 0.521 nan 8.280 nan 0.000 0.506 180 G N 1.640 110.520 108.800 0.134 0.000 3.284 180 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.665 180 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.665 180 G C -0.136 174.746 174.900 -0.030 0.000 0.894 180 G CA -0.056 45.078 45.100 0.057 0.000 0.838 180 G HN 0.532 nan 8.290 nan 0.000 0.501 181 I N 0.727 121.183 120.570 -0.191 0.000 2.728 181 I HA -0.230 3.940 4.170 -0.000 0.000 0.127 181 I C 1.379 177.388 176.117 -0.181 0.000 0.882 181 I CA 1.176 62.256 61.300 -0.366 0.000 2.784 181 I CB -0.895 36.869 38.000 -0.393 0.000 0.549 181 I HN 0.821 nan 8.210 nan 0.000 0.352 182 S N 5.088 120.694 115.700 -0.157 0.000 2.617 182 S HA 0.221 4.691 4.470 -0.000 0.000 0.259 182 S C 1.458 176.003 174.600 -0.091 0.000 1.301 182 S CA 0.001 58.147 58.200 -0.089 0.000 0.984 182 S CB 1.313 64.475 63.200 -0.064 0.000 0.954 182 S HN 0.733 nan 8.310 nan 0.000 0.572 183 R N 0.317 120.782 120.500 -0.059 0.000 2.062 183 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 183 R C 0.759 177.030 176.300 -0.048 0.000 1.128 183 R CA 1.906 57.977 56.100 -0.048 0.000 0.960 183 R CB -0.489 29.791 30.300 -0.033 0.000 0.855 183 R HN 0.640 nan 8.270 nan 0.000 0.432 184 D N 0.585 120.960 120.400 -0.042 0.000 2.349 184 D HA -0.020 4.620 4.640 -0.000 0.000 0.215 184 D C 0.023 176.302 176.300 -0.035 0.000 1.016 184 D CA 0.345 54.326 54.000 -0.033 0.000 0.870 184 D CB 0.219 41.004 40.800 -0.025 0.000 0.917 184 D HN 0.094 nan 8.370 nan 0.000 0.524 185 S N 1.213 116.882 115.700 -0.053 0.000 2.670 185 S HA -0.098 4.372 4.470 -0.000 0.000 0.308 185 S C 1.391 175.970 174.600 -0.036 0.000 1.232 185 S CA -0.140 58.031 58.200 -0.048 0.000 1.126 185 S CB 0.621 63.764 63.200 -0.095 0.000 0.897 185 S HN 0.167 nan 8.310 nan 0.000 0.508 186 E N 3.922 124.111 120.200 -0.018 0.000 2.035 186 E HA -0.241 4.109 4.350 -0.000 0.000 0.204 186 E C 1.816 178.405 176.600 -0.018 0.000 1.025 186 E CA 1.776 58.166 56.400 -0.017 0.000 0.835 186 E CB -0.230 29.462 29.700 -0.013 0.000 0.764 186 E HN 0.730 nan 8.360 nan 0.000 0.457 187 L N 0.989 122.202 121.223 -0.017 0.000 2.043 187 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 187 L C 2.331 179.221 176.870 0.034 0.000 1.075 187 L CA 2.446 57.268 54.840 -0.029 0.000 0.752 187 L CB -1.001 41.010 42.059 -0.080 0.000 0.891 187 L HN 0.278 nan 8.230 nan 0.000 0.432 188 A N -0.474 122.366 122.820 0.034 0.000 1.902 188 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 188 A C 2.246 179.809 177.584 -0.036 0.000 1.181 188 A CA 2.130 54.132 52.037 -0.058 0.000 0.623 188 A CB -0.859 17.983 19.000 -0.263 0.000 0.818 188 A HN 0.534 nan 8.150 nan 0.000 0.443 189 I N -0.495 120.056 120.570 -0.032 0.000 2.179 189 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 189 I C 2.488 178.602 176.117 -0.005 0.000 1.088 189 I CA 1.290 62.579 61.300 -0.018 0.000 1.357 189 I CB -0.397 37.592 38.000 -0.018 0.000 1.051 189 I HN 0.256 nan 8.210 nan 0.000 0.409 190 E N 0.610 120.806 120.200 -0.006 0.000 2.051 190 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 190 E C 2.188 178.791 176.600 0.005 0.000 0.991 190 E CA 1.221 57.620 56.400 -0.001 0.000 0.799 190 E CB -0.423 29.272 29.700 -0.008 0.000 0.748 190 E HN 0.312 nan 8.360 nan 0.000 0.449 191 L N 1.424 122.650 121.223 0.004 0.000 2.083 191 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 191 L C 2.492 179.382 176.870 0.035 0.000 1.083 191 L CA 1.546 56.392 54.840 0.010 0.000 0.752 191 L CB -0.352 41.709 42.059 0.004 0.000 0.899 191 L HN -0.018 nan 8.230 nan 0.000 0.433 192 R N -0.885 119.634 120.500 0.031 0.000 2.091 192 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 192 R C 2.090 178.412 176.300 0.037 0.000 1.136 192 R CA 1.509 57.632 56.100 0.038 0.000 0.959 192 R CB -0.668 29.645 30.300 0.022 0.000 0.856 192 R HN 0.527 nan 8.270 nan 0.000 0.437 193 G N -0.101 108.717 108.800 0.029 0.000 2.424 193 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.214 193 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.214 193 G C 1.539 176.462 174.900 0.038 0.000 1.202 193 G CA 0.681 45.801 45.100 0.034 0.000 0.793 193 G HN 0.462 nan 8.290 nan 0.000 0.534 194 A N 0.067 122.906 122.820 0.031 0.000 1.997 194 A HA -0.050 4.269 4.320 -0.000 0.000 0.221 194 A C 2.356 179.963 177.584 0.039 0.000 1.172 194 A CA 1.712 53.768 52.037 0.031 0.000 0.645 194 A CB -0.337 18.675 19.000 0.020 0.000 0.813 194 A HN 0.330 nan 8.150 nan 0.000 0.454 195 L N -1.246 120.005 121.223 0.046 0.000 2.071 195 L HA 0.028 4.368 4.340 -0.000 0.000 0.201 195 L C 2.529 179.418 176.870 0.033 0.000 1.076 195 L CA 1.867 56.737 54.840 0.049 0.000 0.755 195 L CB -0.742 41.361 42.059 0.072 0.000 0.915 195 L HN 0.437 nan 8.230 nan 0.000 0.445 196 R N -0.238 120.284 120.500 0.037 0.000 2.134 196 R HA -0.250 4.090 4.340 -0.000 0.000 0.248 196 R C 2.427 178.776 176.300 0.081 0.000 1.143 196 R CA 1.971 58.094 56.100 0.038 0.000 0.957 196 R CB -0.158 30.181 30.300 0.065 0.000 0.867 196 R HN 0.275 nan 8.270 nan 0.000 0.441 197 R N -0.447 120.113 120.500 0.100 0.000 2.070 197 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 197 R C 2.384 178.745 176.300 0.102 0.000 1.138 197 R CA 1.595 57.774 56.100 0.132 0.000 0.936 197 R CB -0.507 29.842 30.300 0.081 0.000 0.839 197 R HN 0.309 nan 8.270 nan 0.000 0.429 198 A N 0.680 123.532 122.820 0.053 0.000 2.032 198 A HA -0.145 4.175 4.320 -0.000 0.000 0.221 198 A C 2.307 179.893 177.584 0.004 0.000 1.165 198 A CA 1.549 53.607 52.037 0.035 0.000 0.645 198 A CB -0.567 18.452 19.000 0.032 0.000 0.807 198 A HN 0.168 nan 8.150 nan 0.000 0.453 199 V N 0.338 120.218 119.914 -0.056 0.000 2.490 199 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 199 V C 1.417 177.383 176.094 -0.214 0.000 1.061 199 V CA 1.301 63.505 62.300 -0.160 0.000 1.064 199 V CB -0.968 30.697 31.823 -0.263 0.000 0.670 199 V HN 0.620 nan 8.190 nan 0.000 0.461 200 H N 0.000 119.082 119.070 0.020 0.000 0.000 200 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 200 H CA 0.000 56.058 56.048 0.016 0.000 0.000 200 H CB 0.000 29.770 29.762 0.014 0.000 0.000 200 H HN 0.000 nan 8.280 nan 0.000 0.000