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 1bhd_1_B DATA FIRST_RESID 151 DATA SEQUENCE NSEKILLSWV RQTTRPYSQV NVLNFTTSWT DGLAFNAVLH RHKPDLFSWD DATA SEQUENCE KVVKMSPIER LEHAFSKAQT YLGIEKLLDP EDVAVRLPDK KSIIMYLTSL DATA SEQUENCE FEVLPQQV 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 151 N HA 0.000 nan 4.740 nan 0.000 0.220 151 N C 0.000 175.448 175.510 -0.103 0.000 1.280 151 N CA 0.000 52.978 53.050 -0.120 0.000 0.885 151 N CB 0.000 38.363 38.487 -0.206 0.000 1.341 152 S N -0.066 115.570 115.700 -0.106 0.000 2.438 152 S HA 0.254 4.724 4.470 -0.001 0.000 0.293 152 S C 0.565 175.116 174.600 -0.080 0.000 1.141 152 S CA -0.244 57.920 58.200 -0.061 0.000 1.080 152 S CB 1.154 64.343 63.200 -0.019 0.000 0.978 152 S HN 0.516 nan 8.310 nan 0.000 0.479 153 E N 3.370 123.544 120.200 -0.042 0.000 2.150 153 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 153 E C 1.717 178.407 176.600 0.150 0.000 0.985 153 E CA 0.837 57.241 56.400 0.006 0.000 0.814 153 E CB 0.050 29.779 29.700 0.050 0.000 0.752 153 E HN 0.720 nan 8.360 nan 0.000 0.466 154 K N 0.941 121.406 120.400 0.109 0.000 2.057 154 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 154 K C 2.038 178.716 176.600 0.131 0.000 1.049 154 K CA 1.012 57.375 56.287 0.126 0.000 0.931 154 K CB -0.018 32.535 32.500 0.088 0.000 0.714 154 K HN 0.049 nan 8.250 nan 0.000 0.440 155 I N 0.954 121.577 120.570 0.088 0.000 2.179 155 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 155 I C 2.315 178.528 176.117 0.160 0.000 1.088 155 I CA 0.668 62.040 61.300 0.119 0.000 1.357 155 I CB -0.257 37.789 38.000 0.077 0.000 1.051 155 I HN 0.236 nan 8.210 nan 0.000 0.409 156 L N 0.632 121.860 121.223 0.008 0.000 2.012 156 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 156 L C 2.300 179.427 176.870 0.429 0.000 1.073 156 L CA 1.813 56.696 54.840 0.070 0.000 0.748 156 L CB -0.620 41.378 42.059 -0.100 0.000 0.891 156 L HN 0.184 nan 8.230 nan 0.000 0.431 157 L N -1.385 120.105 121.223 0.444 0.000 2.046 157 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 157 L C 2.642 179.650 176.870 0.229 0.000 1.077 157 L CA 1.916 56.937 54.840 0.301 0.000 0.747 157 L CB -0.416 41.732 42.059 0.148 0.000 0.896 157 L HN 0.531 nan 8.230 nan 0.000 0.432 158 S N -0.919 114.923 115.700 0.236 0.000 2.382 158 S HA -0.273 4.197 4.470 -0.001 0.000 0.228 158 S C 1.716 176.480 174.600 0.274 0.000 1.027 158 S CA 1.417 59.740 58.200 0.205 0.000 0.991 158 S CB -0.524 62.788 63.200 0.185 0.000 0.823 158 S HN 0.622 nan 8.310 nan 0.000 0.469 159 W N 1.685 123.114 121.300 0.215 0.000 2.358 159 W HA -0.061 4.598 4.660 -0.000 0.000 0.303 159 W C 1.971 178.645 176.519 0.258 0.000 1.208 159 W CA 1.393 58.903 57.345 0.275 0.000 1.274 159 W CB -0.713 29.025 29.460 0.464 0.000 1.138 159 W HN 0.101 nan 8.180 nan 0.000 0.515 160 V N 1.562 121.653 119.914 0.295 0.000 2.295 160 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 160 V C 2.584 178.658 176.094 -0.033 0.000 1.049 160 V CA 2.278 64.618 62.300 0.067 0.000 1.024 160 V CB -0.823 31.215 31.823 0.359 0.000 0.648 160 V HN 0.151 nan 8.190 nan 0.000 0.447 161 R N -0.510 120.008 120.500 0.030 0.000 2.081 161 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 161 R C 2.415 178.689 176.300 -0.042 0.000 1.131 161 R CA 1.636 57.723 56.100 -0.021 0.000 0.960 161 R CB -0.326 29.974 30.300 -0.001 0.000 0.856 161 R HN 0.604 nan 8.270 nan 0.000 0.436 162 Q N -0.519 119.265 119.800 -0.027 0.000 2.084 162 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 162 Q C 2.002 177.936 176.000 -0.109 0.000 0.978 162 Q CA 1.887 57.665 55.803 -0.042 0.000 0.844 162 Q CB -0.032 28.713 28.738 0.012 0.000 0.898 162 Q HN 0.313 nan 8.270 nan 0.000 0.426 163 T N 0.265 114.685 114.554 -0.224 0.000 2.746 163 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 163 T C 1.913 176.535 174.700 -0.130 0.000 1.039 163 T CA 1.752 63.677 62.100 -0.292 0.000 1.142 163 T CB -0.317 68.207 68.868 -0.573 0.000 0.866 163 T HN 0.521 nan 8.240 nan 0.000 0.444 164 T N -0.226 114.266 114.554 -0.103 0.000 3.122 164 T HA 0.232 4.581 4.350 -0.001 0.000 0.250 164 T C 1.633 176.378 174.700 0.075 0.000 1.067 164 T CA -0.175 61.922 62.100 -0.006 0.000 0.966 164 T CB -0.017 68.775 68.868 -0.127 0.000 1.002 164 T HN 0.253 nan 8.240 nan 0.000 0.542 165 R N 2.289 122.787 120.500 -0.003 0.000 2.096 165 R HA -0.056 4.284 4.340 -0.001 0.000 0.240 165 R C -0.671 175.597 176.300 -0.054 0.000 1.139 165 R CA 1.781 57.862 56.100 -0.031 0.000 0.952 165 R CB -1.176 29.094 30.300 -0.049 0.000 0.854 165 R HN 0.379 nan 8.270 nan 0.000 0.436 166 P HA -0.064 nan 4.420 nan 0.000 0.242 166 P C -0.703 176.358 177.300 -0.400 0.000 1.197 166 P CA 0.711 63.656 63.100 -0.259 0.000 0.765 166 P CB -0.054 31.433 31.700 -0.355 0.000 0.936 167 Y N 0.283 120.437 120.300 -0.244 0.000 2.452 167 Y HA 0.151 4.700 4.550 -0.001 0.000 0.348 167 Y C 2.009 177.802 175.900 -0.179 0.000 0.985 167 Y CA 0.071 57.981 58.100 -0.316 0.000 1.214 167 Y CB 0.410 38.622 38.460 -0.414 0.000 1.136 167 Y HN -0.168 nan 8.280 nan 0.000 0.523 168 S N 1.703 117.361 115.700 -0.070 0.000 2.420 168 S HA -0.213 4.256 4.470 -0.001 0.000 0.237 168 S C 1.353 175.973 174.600 0.032 0.000 1.023 168 S CA 1.454 59.640 58.200 -0.023 0.000 0.991 168 S CB -0.099 63.085 63.200 -0.028 0.000 0.792 168 S HN 0.743 nan 8.310 nan 0.000 0.488 169 Q N 0.226 120.086 119.800 0.101 0.000 2.188 169 Q HA 0.245 4.585 4.340 -0.001 0.000 0.212 169 Q C -0.905 175.139 176.000 0.074 0.000 0.846 169 Q CA -0.054 55.812 55.803 0.105 0.000 0.989 169 Q CB 0.842 29.693 28.738 0.190 0.000 1.114 169 Q HN 0.227 nan 8.270 nan 0.000 0.488 170 V N 1.481 121.420 119.914 0.043 0.000 2.555 170 V HA 0.322 4.441 4.120 -0.001 0.000 0.302 170 V C -0.317 175.727 176.094 -0.084 0.000 1.038 170 V CA -0.711 61.566 62.300 -0.040 0.000 0.887 170 V CB 1.855 33.641 31.823 -0.062 0.000 0.991 170 V HN 0.246 nan 8.190 nan 0.000 0.434 171 N N 3.272 121.884 118.700 -0.145 0.000 2.710 171 N HA 0.266 5.005 4.740 -0.001 0.000 0.244 171 N C -1.436 173.952 175.510 -0.204 0.000 1.321 171 N CA -0.322 52.645 53.050 -0.138 0.000 0.758 171 N CB 1.476 39.906 38.487 -0.095 0.000 1.284 171 N HN 0.418 nan 8.380 nan 0.000 0.530 172 V N 4.311 124.077 119.914 -0.246 0.000 2.439 172 V HA 0.143 4.263 4.120 -0.001 0.000 0.271 172 V C 1.268 177.242 176.094 -0.201 0.000 1.040 172 V CA 0.051 62.161 62.300 -0.317 0.000 1.002 172 V CB 1.162 32.767 31.823 -0.364 0.000 1.000 172 V HN 0.649 nan 8.190 nan 0.000 0.477 173 L N 4.252 125.364 121.223 -0.186 0.000 2.609 173 L HA 0.297 4.637 4.340 -0.001 0.000 0.230 173 L C 0.672 177.467 176.870 -0.124 0.000 1.087 173 L CA 0.205 54.971 54.840 -0.123 0.000 0.874 173 L CB 0.184 42.191 42.059 -0.087 0.000 1.114 173 L HN 0.910 nan 8.230 nan 0.000 0.488 174 N N -2.492 116.121 118.700 -0.145 0.000 3.449 174 N HA 0.176 4.915 4.740 -0.001 0.000 0.312 174 N C -0.767 174.691 175.510 -0.087 0.000 1.557 174 N CA -0.666 52.297 53.050 -0.144 0.000 0.864 174 N CB 0.103 38.603 38.487 0.023 0.000 1.799 174 N HN -0.229 nan 8.380 nan 0.000 0.554 175 F N -0.435 119.684 119.950 0.281 0.000 2.850 175 F HA 0.421 4.947 4.527 -0.001 0.000 0.306 175 F C 1.117 177.056 175.800 0.232 0.000 1.162 175 F CA 0.035 58.187 58.000 0.254 0.000 1.327 175 F CB -0.118 38.919 39.000 0.062 0.000 0.953 175 F HN 0.799 nan 8.300 nan 0.000 0.507 176 T N -5.257 109.560 114.554 0.439 0.000 2.977 176 T HA 0.037 4.387 4.350 -0.001 0.000 0.152 176 T C 1.910 176.801 174.700 0.318 0.000 0.867 176 T CA 0.727 63.022 62.100 0.325 0.000 0.917 176 T CB -0.425 68.564 68.868 0.203 0.000 2.051 176 T HN -0.001 nan 8.240 nan 0.000 0.350 177 T N 0.965 115.626 114.554 0.178 0.000 3.007 177 T HA 0.003 4.352 4.350 -0.001 0.000 0.270 177 T C 1.993 176.714 174.700 0.035 0.000 1.107 177 T CA 1.437 63.603 62.100 0.110 0.000 1.118 177 T CB -1.065 67.838 68.868 0.058 0.000 0.889 177 T HN 0.352 nan 8.240 nan 0.000 0.506 178 S N 0.350 116.026 115.700 -0.039 0.000 2.537 178 S HA 0.014 4.484 4.470 -0.001 0.000 0.240 178 S C 0.686 174.936 174.600 -0.582 0.000 0.981 178 S CA 0.555 58.568 58.200 -0.311 0.000 0.948 178 S CB -0.522 62.394 63.200 -0.475 0.000 0.759 178 S HN 0.815 nan 8.310 nan 0.000 0.531 179 W N 1.201 122.465 121.300 -0.060 0.000 3.177 179 W HA 0.144 4.804 4.660 -0.001 0.000 0.309 179 W C 2.307 178.850 176.519 0.041 0.000 1.224 179 W CA 0.389 57.668 57.345 -0.109 0.000 1.718 179 W CB -0.694 28.671 29.460 -0.158 0.000 1.078 179 W HN 0.271 nan 8.180 nan 0.000 0.618 180 T N -2.010 112.645 114.554 0.167 0.000 2.951 180 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 180 T C 1.278 176.032 174.700 0.089 0.000 1.073 180 T CA 1.622 63.815 62.100 0.155 0.000 1.134 180 T CB -0.407 68.524 68.868 0.104 0.000 0.884 180 T HN 0.145 nan 8.240 nan 0.000 0.479 181 D N 1.202 121.618 120.400 0.027 0.000 2.349 181 D HA 0.195 4.835 4.640 -0.001 0.000 0.224 181 D C 1.780 178.076 176.300 -0.006 0.000 1.029 181 D CA 0.651 54.648 54.000 -0.005 0.000 0.879 181 D CB -0.889 39.889 40.800 -0.035 0.000 0.906 181 D HN 0.574 nan 8.370 nan 0.000 0.528 182 G N 0.247 109.082 108.800 0.058 0.000 2.220 182 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.269 182 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.269 182 G C 1.072 176.002 174.900 0.050 0.000 0.977 182 G CA 0.664 45.816 45.100 0.088 0.000 0.634 182 G HN 0.439 nan 8.290 nan 0.000 0.539 183 L N 0.055 121.266 121.223 -0.020 0.000 2.027 183 L HA 0.092 4.432 4.340 -0.001 0.000 0.206 183 L C 3.356 180.284 176.870 0.097 0.000 1.074 183 L CA 1.825 56.669 54.840 0.006 0.000 0.745 183 L CB -0.803 41.278 42.059 0.037 0.000 0.898 183 L HN 0.384 nan 8.230 nan 0.000 0.433 184 A N 0.030 122.787 122.820 -0.105 0.000 1.908 184 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 184 A C 2.040 179.658 177.584 0.055 0.000 1.181 184 A CA 1.642 53.489 52.037 -0.316 0.000 0.627 184 A CB -0.832 17.505 19.000 -1.105 0.000 0.818 184 A HN 0.277 nan 8.150 nan 0.000 0.445 185 F N 0.808 121.000 119.950 0.402 0.000 2.102 185 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 185 F C 2.421 178.459 175.800 0.397 0.000 1.105 185 F CA 1.466 59.800 58.000 0.557 0.000 1.239 185 F CB -0.599 38.699 39.000 0.497 0.000 0.991 185 F HN 0.254 nan 8.300 nan 0.000 0.474 186 N N 0.164 119.151 118.700 0.479 0.000 2.149 186 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 186 N C 2.007 177.890 175.510 0.623 0.000 1.019 186 N CA 1.394 54.757 53.050 0.521 0.000 0.857 186 N CB -0.462 38.210 38.487 0.308 0.000 0.997 186 N HN 0.285 nan 8.380 nan 0.000 0.426 187 A N 0.840 123.870 122.820 0.349 0.000 1.969 187 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 187 A C 2.531 180.065 177.584 -0.083 0.000 1.169 187 A CA 0.841 52.703 52.037 -0.292 0.000 0.635 187 A CB -0.561 17.926 19.000 -0.856 0.000 0.810 187 A HN 0.089 nan 8.150 nan 0.000 0.445 188 V N 0.118 120.129 119.914 0.162 0.000 2.343 188 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 188 V C 2.546 178.881 176.094 0.400 0.000 1.051 188 V CA 2.000 64.436 62.300 0.227 0.000 1.036 188 V CB -0.678 31.356 31.823 0.353 0.000 0.654 188 V HN 0.576 nan 8.190 nan 0.000 0.451 189 L N -1.025 120.479 121.223 0.468 0.000 2.072 189 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 189 L C 2.615 179.748 176.870 0.438 0.000 1.079 189 L CA 1.730 56.865 54.840 0.493 0.000 0.752 189 L CB -0.836 41.579 42.059 0.592 0.000 0.906 189 L HN 0.427 nan 8.230 nan 0.000 0.436 190 H N 0.415 119.658 119.070 0.289 0.000 2.387 190 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 190 H C 2.390 177.754 175.328 0.061 0.000 1.090 190 H CA 1.563 57.617 56.048 0.011 0.000 1.332 190 H CB 0.346 30.091 29.762 -0.028 0.000 1.386 190 H HN 0.087 nan 8.280 nan 0.000 0.516 191 R N 0.274 120.876 120.500 0.168 0.000 2.103 191 R HA -0.161 4.179 4.340 -0.001 0.000 0.242 191 R C 1.944 178.143 176.300 -0.169 0.000 1.142 191 R CA 2.061 58.169 56.100 0.014 0.000 0.960 191 R CB -0.598 29.665 30.300 -0.062 0.000 0.858 191 R HN 0.473 nan 8.270 nan 0.000 0.439 192 H N -1.750 117.336 119.070 0.028 0.000 2.436 192 H HA 0.150 4.705 4.556 -0.001 0.000 0.294 192 H C 0.294 175.607 175.328 -0.026 0.000 1.048 192 H CA 1.317 57.384 56.048 0.031 0.000 1.353 192 H CB 0.284 30.108 29.762 0.104 0.000 1.414 192 H HN -0.115 nan 8.280 nan 0.000 0.536 193 K N 0.089 120.502 120.400 0.021 0.000 2.895 193 K HA 0.192 4.512 4.320 -0.001 0.000 0.191 193 K C -2.490 173.932 176.600 -0.296 0.000 1.117 193 K CA -1.793 54.444 56.287 -0.084 0.000 0.988 193 K CB 0.912 33.403 32.500 -0.015 0.000 1.181 193 K HN -0.113 nan 8.250 nan 0.000 0.598 194 P HA -0.100 nan 4.420 nan 0.000 0.225 194 P C 0.078 177.074 177.300 -0.506 0.000 1.148 194 P CA 0.939 63.605 63.100 -0.723 0.000 0.779 194 P CB 0.183 31.628 31.700 -0.424 0.000 0.780 195 D N -1.277 118.967 120.400 -0.260 0.000 2.325 195 D HA -0.020 4.619 4.640 -0.001 0.000 0.225 195 D C 1.516 177.756 176.300 -0.099 0.000 1.096 195 D CA -0.165 53.760 54.000 -0.124 0.000 0.844 195 D CB -0.839 39.917 40.800 -0.073 0.000 0.925 195 D HN 0.072 nan 8.370 nan 0.000 0.513 196 L N -0.120 121.002 121.223 -0.168 0.000 2.217 196 L HA 0.164 4.504 4.340 -0.001 0.000 0.211 196 L C -0.185 176.797 176.870 0.187 0.000 1.107 196 L CA 1.066 55.863 54.840 -0.071 0.000 0.783 196 L CB -0.250 41.790 42.059 -0.032 0.000 0.919 196 L HN 0.154 nan 8.230 nan 0.000 0.442 197 F N -5.097 114.991 119.950 0.231 0.000 2.807 197 F HA 0.533 5.060 4.527 -0.001 0.000 0.316 197 F C -0.513 175.487 175.800 0.332 0.000 1.162 197 F CA -1.349 56.819 58.000 0.278 0.000 0.910 197 F CB -0.086 39.143 39.000 0.381 0.000 1.314 197 F HN -0.422 nan 8.300 nan 0.000 0.454 198 S N 2.142 118.116 115.700 0.457 0.000 2.513 198 S HA 0.055 4.524 4.470 -0.001 0.000 0.276 198 S C 0.340 175.129 174.600 0.315 0.000 1.254 198 S CA -0.631 57.757 58.200 0.312 0.000 1.053 198 S CB 0.971 64.286 63.200 0.191 0.000 0.958 198 S HN 0.816 nan 8.310 nan 0.000 0.491 199 W N 4.377 125.670 121.300 -0.012 0.000 2.358 199 W HA -0.183 4.476 4.660 -0.000 0.000 0.303 199 W C 1.509 178.020 176.519 -0.013 0.000 1.208 199 W CA 2.098 59.385 57.345 -0.097 0.000 1.274 199 W CB -0.241 29.117 29.460 -0.171 0.000 1.138 199 W HN 0.928 nan 8.180 nan 0.000 0.515 200 D N 0.576 121.019 120.400 0.072 0.000 2.149 200 D HA -0.262 4.378 4.640 -0.001 0.000 0.198 200 D C 1.719 177.949 176.300 -0.116 0.000 0.990 200 D CA 1.581 55.568 54.000 -0.021 0.000 0.839 200 D CB -0.929 39.910 40.800 0.066 0.000 0.948 200 D HN 0.208 nan 8.370 nan 0.000 0.460 201 K N 0.150 120.498 120.400 -0.087 0.000 2.057 201 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 201 K C 2.374 178.808 176.600 -0.276 0.000 1.049 201 K CA 1.013 57.220 56.287 -0.133 0.000 0.931 201 K CB -0.054 32.404 32.500 -0.070 0.000 0.714 201 K HN 0.045 nan 8.250 nan 0.000 0.440 202 V N 0.860 120.523 119.914 -0.419 0.000 2.343 202 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 202 V C 2.249 178.024 176.094 -0.531 0.000 1.051 202 V CA 1.441 63.382 62.300 -0.598 0.000 1.036 202 V CB -0.220 31.127 31.823 -0.794 0.000 0.654 202 V HN 0.095 nan 8.190 nan 0.000 0.451 203 V N -0.080 119.486 119.914 -0.580 0.000 2.332 203 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 203 V C 2.299 178.255 176.094 -0.231 0.000 1.055 203 V CA 2.119 64.180 62.300 -0.397 0.000 1.038 203 V CB -0.745 30.904 31.823 -0.290 0.000 0.651 203 V HN 0.559 nan 8.190 nan 0.000 0.450 204 K N -0.823 119.460 120.400 -0.195 0.000 2.442 204 K HA 0.035 4.355 4.320 -0.001 0.000 0.198 204 K C 0.841 177.360 176.600 -0.134 0.000 1.042 204 K CA 0.454 56.662 56.287 -0.132 0.000 0.958 204 K CB -0.100 32.341 32.500 -0.099 0.000 0.766 204 K HN 0.432 nan 8.250 nan 0.000 0.474 205 M N 0.998 120.490 119.600 -0.180 0.000 2.202 205 M HA 0.013 4.493 4.480 -0.001 0.000 0.316 205 M C 0.583 176.804 176.300 -0.132 0.000 1.138 205 M CA -0.211 54.994 55.300 -0.159 0.000 1.151 205 M CB 1.080 33.553 32.600 -0.210 0.000 1.422 205 M HN 0.002 nan 8.290 nan 0.000 0.471 206 S N 0.737 116.376 115.700 -0.101 0.000 2.617 206 S HA 0.272 4.741 4.470 -0.001 0.000 0.269 206 S C -2.185 172.362 174.600 -0.088 0.000 1.292 206 S CA -1.259 56.893 58.200 -0.081 0.000 1.010 206 S CB 0.535 63.701 63.200 -0.057 0.000 0.944 206 S HN 0.416 nan 8.310 nan 0.000 0.536 207 P HA -0.163 nan 4.420 nan 0.000 0.217 207 P C 1.487 178.750 177.300 -0.062 0.000 1.158 207 P CA 1.064 64.129 63.100 -0.057 0.000 0.887 207 P CB -0.050 31.633 31.700 -0.027 0.000 0.792 208 I N -0.480 120.060 120.570 -0.050 0.000 2.226 208 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 208 I C 2.074 178.145 176.117 -0.076 0.000 1.100 208 I CA 1.782 63.052 61.300 -0.050 0.000 1.374 208 I CB -1.251 36.732 38.000 -0.029 0.000 1.057 208 I HN 0.125 nan 8.210 nan 0.000 0.413 209 E N 0.095 120.247 120.200 -0.080 0.000 2.107 209 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 209 E C 2.289 178.819 176.600 -0.118 0.000 0.982 209 E CA 0.635 56.984 56.400 -0.085 0.000 0.809 209 E CB -0.025 29.625 29.700 -0.084 0.000 0.756 209 E HN 0.416 nan 8.360 nan 0.000 0.459 210 R N 0.573 120.980 120.500 -0.154 0.000 2.096 210 R HA -0.170 4.170 4.340 -0.001 0.000 0.240 210 R C 2.453 178.634 176.300 -0.198 0.000 1.139 210 R CA 1.268 57.251 56.100 -0.194 0.000 0.952 210 R CB -0.482 29.704 30.300 -0.190 0.000 0.854 210 R HN 0.160 nan 8.270 nan 0.000 0.436 211 L N 0.294 121.363 121.223 -0.257 0.000 2.046 211 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 211 L C 2.607 179.028 176.870 -0.749 0.000 1.077 211 L CA 1.317 55.806 54.840 -0.584 0.000 0.747 211 L CB -0.402 41.393 42.059 -0.439 0.000 0.896 211 L HN 0.160 nan 8.230 nan 0.000 0.432 212 E N -0.332 119.677 120.200 -0.318 0.000 2.058 212 E HA -0.302 4.048 4.350 -0.001 0.000 0.194 212 E C 2.208 178.749 176.600 -0.098 0.000 0.997 212 E CA 1.599 57.914 56.400 -0.143 0.000 0.801 212 E CB -0.299 29.366 29.700 -0.058 0.000 0.746 212 E HN 0.443 nan 8.360 nan 0.000 0.450 213 H N -0.156 118.792 119.070 -0.203 0.000 2.352 213 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 213 H C 1.700 176.916 175.328 -0.187 0.000 1.097 213 H CA 1.957 57.888 56.048 -0.194 0.000 1.311 213 H CB -0.182 29.425 29.762 -0.259 0.000 1.377 213 H HN 0.275 nan 8.280 nan 0.000 0.504 214 A N 0.696 123.443 122.820 -0.122 0.000 1.898 214 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 214 A C 2.184 179.848 177.584 0.133 0.000 1.181 214 A CA 1.178 53.203 52.037 -0.021 0.000 0.620 214 A CB -0.900 18.123 19.000 0.040 0.000 0.819 214 A HN 0.340 nan 8.150 nan 0.000 0.442 215 F N 0.738 120.667 119.950 -0.035 0.000 2.293 215 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 215 F C 2.688 178.478 175.800 -0.017 0.000 1.086 215 F CA 0.820 58.797 58.000 -0.039 0.000 1.375 215 F CB -1.138 37.755 39.000 -0.177 0.000 1.045 215 F HN 0.139 nan 8.300 nan 0.000 0.516 216 S N -0.489 115.271 115.700 0.100 0.000 2.377 216 S HA -0.074 4.396 4.470 -0.001 0.000 0.223 216 S C 2.135 176.743 174.600 0.014 0.000 1.030 216 S CA 0.478 58.694 58.200 0.026 0.000 0.970 216 S CB 0.026 63.204 63.200 -0.037 0.000 0.830 216 S HN 0.128 nan 8.310 nan 0.000 0.473 217 K N 2.018 122.408 120.400 -0.017 0.000 2.032 217 K HA 0.050 4.370 4.320 -0.001 0.000 0.209 217 K C 2.253 179.008 176.600 0.259 0.000 1.048 217 K CA 1.343 57.707 56.287 0.128 0.000 0.927 217 K CB -0.808 31.680 32.500 -0.020 0.000 0.712 217 K HN 0.344 nan 8.250 nan 0.000 0.441 218 A N 1.291 124.244 122.820 0.223 0.000 1.933 218 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 218 A C 2.248 179.919 177.584 0.145 0.000 1.175 218 A CA 1.850 54.024 52.037 0.229 0.000 0.628 218 A CB -0.473 18.691 19.000 0.273 0.000 0.814 218 A HN 0.482 nan 8.150 nan 0.000 0.444 219 Q N -0.902 118.961 119.800 0.105 0.000 2.016 219 Q HA -0.151 4.188 4.340 -0.001 0.000 0.200 219 Q C 2.059 178.038 176.000 -0.035 0.000 0.978 219 Q CA 2.142 57.965 55.803 0.035 0.000 0.833 219 Q CB -0.380 28.371 28.738 0.021 0.000 0.895 219 Q HN 0.518 nan 8.270 nan 0.000 0.427 220 T N -0.093 114.393 114.554 -0.114 0.000 2.708 220 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 220 T C 1.210 175.644 174.700 -0.442 0.000 1.037 220 T CA 1.653 63.549 62.100 -0.340 0.000 1.146 220 T CB -0.313 68.267 68.868 -0.479 0.000 0.865 220 T HN 0.400 nan 8.240 nan 0.000 0.435 221 Y N -0.041 120.290 120.300 0.051 0.000 2.490 221 Y HA 0.371 4.920 4.550 -0.001 0.000 0.285 221 Y C 1.814 177.745 175.900 0.052 0.000 1.117 221 Y CA 0.264 58.400 58.100 0.060 0.000 1.262 221 Y CB 0.070 38.584 38.460 0.089 0.000 1.043 221 Y HN 0.117 nan 8.280 nan 0.000 0.553 222 L N -1.865 119.446 121.223 0.146 0.000 2.966 222 L HA 0.359 4.699 4.340 -0.001 0.000 0.262 222 L C 1.381 178.275 176.870 0.040 0.000 1.165 222 L CA 0.409 55.306 54.840 0.094 0.000 0.978 222 L CB 0.474 42.587 42.059 0.089 0.000 1.337 222 L HN 0.241 nan 8.230 nan 0.000 0.563 223 G N 1.386 110.201 108.800 0.025 0.000 2.179 223 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.257 223 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.257 223 G C 0.239 175.141 174.900 0.002 0.000 1.010 223 G CA -0.128 44.973 45.100 0.002 0.000 0.736 223 G HN 0.164 nan 8.290 nan 0.000 0.513 224 I N 1.411 121.990 120.570 0.015 0.000 2.441 224 I HA 0.208 4.378 4.170 -0.001 0.000 0.287 224 I C 1.109 177.245 176.117 0.033 0.000 1.049 224 I CA -0.805 60.495 61.300 0.001 0.000 1.381 224 I CB 0.621 38.600 38.000 -0.034 0.000 1.409 224 I HN 0.595 nan 8.210 nan 0.000 0.523 225 E N 6.433 126.643 120.200 0.018 0.000 2.373 225 E HA 0.122 4.472 4.350 -0.001 0.000 0.267 225 E C -0.803 175.819 176.600 0.036 0.000 1.032 225 E CA -0.631 55.779 56.400 0.015 0.000 0.889 225 E CB 0.504 30.199 29.700 -0.008 0.000 0.984 225 E HN 0.383 nan 8.360 nan 0.000 0.425 226 K N 3.712 124.094 120.400 -0.029 0.000 2.167 226 K HA 0.085 4.405 4.320 -0.001 0.000 0.275 226 K C 0.519 176.977 176.600 -0.236 0.000 1.103 226 K CA -0.152 56.040 56.287 -0.158 0.000 0.963 226 K CB 0.410 32.836 32.500 -0.124 0.000 1.243 226 K HN 0.559 nan 8.250 nan 0.000 0.407 227 L N 2.270 123.319 121.223 -0.290 0.000 2.240 227 L HA 0.070 4.409 4.340 -0.001 0.000 0.211 227 L C 0.219 176.871 176.870 -0.364 0.000 1.106 227 L CA 1.102 55.794 54.840 -0.246 0.000 0.793 227 L CB 0.224 42.227 42.059 -0.094 0.000 0.927 227 L HN 0.562 nan 8.230 nan 0.000 0.446 228 L N -0.313 120.488 121.223 -0.703 0.000 2.334 228 L HA 0.286 4.626 4.340 -0.001 0.000 0.273 228 L C -0.679 175.957 176.870 -0.391 0.000 1.013 228 L CA -0.715 53.775 54.840 -0.585 0.000 0.816 228 L CB 1.723 43.274 42.059 -0.847 0.000 1.278 228 L HN -0.136 nan 8.230 nan 0.000 0.431 229 D N 2.168 122.499 120.400 -0.115 0.000 2.233 229 D HA 0.290 4.929 4.640 -0.001 0.000 0.240 229 D C -1.869 174.515 176.300 0.140 0.000 1.074 229 D CA -1.962 52.047 54.000 0.015 0.000 0.838 229 D CB 1.963 42.760 40.800 -0.005 0.000 1.124 229 D HN 0.085 nan 8.370 nan 0.000 0.475 230 P HA -0.213 nan 4.420 nan 0.000 0.214 230 P C 1.072 178.418 177.300 0.077 0.000 1.169 230 P CA 1.233 64.405 63.100 0.119 0.000 0.908 230 P CB 0.187 31.900 31.700 0.022 0.000 0.791 231 E N -0.020 120.209 120.200 0.049 0.000 2.149 231 E HA -0.237 4.113 4.350 -0.001 0.000 0.215 231 E C 1.238 177.867 176.600 0.049 0.000 1.055 231 E CA 1.511 57.933 56.400 0.037 0.000 0.870 231 E CB -1.368 28.347 29.700 0.025 0.000 0.764 231 E HN 0.379 nan 8.360 nan 0.000 0.463 232 D N -0.104 120.329 120.400 0.054 0.000 2.332 232 D HA 0.005 4.644 4.640 -0.001 0.000 0.244 232 D C 1.188 177.543 176.300 0.091 0.000 1.136 232 D CA 0.161 54.195 54.000 0.057 0.000 0.884 232 D CB 0.421 41.241 40.800 0.033 0.000 0.906 232 D HN 0.035 nan 8.370 nan 0.000 0.520 233 V N -0.421 119.568 119.914 0.125 0.000 3.251 233 V HA 0.159 4.278 4.120 -0.001 0.000 0.239 233 V C 2.065 178.248 176.094 0.149 0.000 1.332 233 V CA 0.631 63.041 62.300 0.183 0.000 1.224 233 V CB 0.478 32.479 31.823 0.296 0.000 1.004 233 V HN 0.133 nan 8.190 nan 0.000 0.464 234 A N -0.458 122.424 122.820 0.104 0.000 1.984 234 A HA 0.063 4.382 4.320 -0.001 0.000 0.214 234 A C 2.102 179.717 177.584 0.052 0.000 1.173 234 A CA 1.708 53.788 52.037 0.071 0.000 0.673 234 A CB 0.027 19.053 19.000 0.042 0.000 0.830 234 A HN 0.310 nan 8.150 nan 0.000 0.453 235 V N -0.259 119.683 119.914 0.046 0.000 3.431 235 V HA 0.223 4.343 4.120 -0.001 0.000 0.253 235 V C 0.241 176.358 176.094 0.039 0.000 1.184 235 V CA 0.145 62.465 62.300 0.034 0.000 1.104 235 V CB -0.270 31.567 31.823 0.024 0.000 0.799 235 V HN 0.452 nan 8.190 nan 0.000 0.462 236 R N 0.578 121.108 120.500 0.049 0.000 2.778 236 R HA 0.439 4.779 4.340 -0.001 0.000 0.277 236 R C -0.741 175.599 176.300 0.067 0.000 0.977 236 R CA -1.065 55.065 56.100 0.050 0.000 0.950 236 R CB 1.780 32.106 30.300 0.045 0.000 1.165 236 R HN 0.229 nan 8.270 nan 0.000 0.474 237 L N 3.197 124.458 121.223 0.063 0.000 2.628 237 L HA 0.087 4.426 4.340 -0.001 0.000 0.274 237 L C -2.208 174.717 176.870 0.091 0.000 1.209 237 L CA -0.473 54.414 54.840 0.077 0.000 0.930 237 L CB -0.337 41.761 42.059 0.064 0.000 1.183 237 L HN 0.399 nan 8.230 nan 0.000 0.492 238 P HA 0.099 nan 4.420 nan 0.000 0.269 238 P C -1.375 175.991 177.300 0.111 0.000 1.209 238 P CA -0.176 63.007 63.100 0.138 0.000 0.776 238 P CB 0.414 32.239 31.700 0.209 0.000 0.876 239 D N 1.343 121.795 120.400 0.087 0.000 2.336 239 D HA 0.026 4.665 4.640 -0.001 0.000 0.249 239 D C 1.202 177.539 176.300 0.062 0.000 1.213 239 D CA -0.121 53.915 54.000 0.060 0.000 0.870 239 D CB 0.498 41.319 40.800 0.034 0.000 1.076 239 D HN 0.194 nan 8.370 nan 0.000 0.483 240 K N 3.197 123.639 120.400 0.069 0.000 2.020 240 K HA -0.232 4.088 4.320 -0.001 0.000 0.212 240 K C 1.307 177.901 176.600 -0.010 0.000 1.050 240 K CA 1.167 57.496 56.287 0.069 0.000 0.929 240 K CB 0.194 32.744 32.500 0.082 0.000 0.714 240 K HN 0.199 nan 8.250 nan 0.000 0.443 241 K N 0.617 121.001 120.400 -0.027 0.000 2.147 241 K HA -0.037 4.283 4.320 -0.001 0.000 0.205 241 K C 2.209 178.772 176.600 -0.061 0.000 1.049 241 K CA 1.210 57.458 56.287 -0.066 0.000 0.936 241 K CB -0.452 32.019 32.500 -0.048 0.000 0.722 241 K HN 0.120 nan 8.250 nan 0.000 0.446 242 S N 1.290 116.972 115.700 -0.030 0.000 2.348 242 S HA -0.065 4.404 4.470 -0.001 0.000 0.221 242 S C 1.944 176.540 174.600 -0.007 0.000 1.033 242 S CA 0.922 59.106 58.200 -0.026 0.000 1.010 242 S CB -0.150 63.038 63.200 -0.021 0.000 0.891 242 S HN 0.123 nan 8.310 nan 0.000 0.442 243 I N 1.782 122.359 120.570 0.012 0.000 2.163 243 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 243 I C 2.200 178.274 176.117 -0.071 0.000 1.085 243 I CA 1.434 62.752 61.300 0.030 0.000 1.347 243 I CB -1.223 36.772 38.000 -0.008 0.000 1.044 243 I HN 0.284 nan 8.210 nan 0.000 0.408 244 I N 0.026 120.471 120.570 -0.208 0.000 2.264 244 I HA -0.327 3.843 4.170 -0.001 0.000 0.248 244 I C 2.726 178.725 176.117 -0.198 0.000 1.111 244 I CA 1.348 62.433 61.300 -0.359 0.000 1.382 244 I CB -0.210 37.478 38.000 -0.519 0.000 1.060 244 I HN 0.204 nan 8.210 nan 0.000 0.418 245 M N -0.839 118.694 119.600 -0.112 0.000 2.086 245 M HA -0.254 4.226 4.480 -0.001 0.000 0.261 245 M C 2.501 178.784 176.300 -0.027 0.000 1.067 245 M CA 2.012 57.269 55.300 -0.072 0.000 1.116 245 M CB -0.553 32.019 32.600 -0.047 0.000 1.348 245 M HN 0.170 nan 8.290 nan 0.000 0.407 246 Y N 1.168 121.405 120.300 -0.106 0.000 2.128 246 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 246 Y C 1.992 177.898 175.900 0.011 0.000 1.154 246 Y CA 1.719 59.765 58.100 -0.089 0.000 1.149 246 Y CB -0.407 37.959 38.460 -0.157 0.000 0.976 246 Y HN 0.088 nan 8.280 nan 0.000 0.505 247 L N -1.146 120.113 121.223 0.060 0.000 2.083 247 L HA -0.252 4.088 4.340 -0.001 0.000 0.209 247 L C 2.261 179.150 176.870 0.032 0.000 1.083 247 L CA 1.802 56.702 54.840 0.101 0.000 0.752 247 L CB -0.851 41.268 42.059 0.100 0.000 0.899 247 L HN 0.213 nan 8.230 nan 0.000 0.433 248 T N -0.913 113.591 114.554 -0.083 0.000 2.746 248 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 248 T C 2.116 176.777 174.700 -0.065 0.000 1.039 248 T CA 1.630 63.660 62.100 -0.116 0.000 1.142 248 T CB -0.252 68.519 68.868 -0.162 0.000 0.866 248 T HN 0.550 nan 8.240 nan 0.000 0.444 249 S N 1.796 117.422 115.700 -0.124 0.000 2.382 249 S HA -0.016 4.454 4.470 -0.001 0.000 0.228 249 S C 2.103 176.621 174.600 -0.137 0.000 1.027 249 S CA 0.759 58.876 58.200 -0.138 0.000 0.991 249 S CB -0.799 62.292 63.200 -0.181 0.000 0.823 249 S HN 0.463 nan 8.310 nan 0.000 0.469 250 L N -0.378 120.758 121.223 -0.144 0.000 2.027 250 L HA 0.033 4.372 4.340 -0.001 0.000 0.206 250 L C 2.527 179.369 176.870 -0.048 0.000 1.074 250 L CA 1.805 56.633 54.840 -0.021 0.000 0.745 250 L CB -0.749 41.417 42.059 0.178 0.000 0.898 250 L HN 0.335 nan 8.230 nan 0.000 0.433 251 F N 1.174 120.899 119.950 -0.375 0.000 2.161 251 F HA -0.233 4.294 4.527 -0.001 0.000 0.300 251 F C 2.365 177.831 175.800 -0.557 0.000 1.089 251 F CA 1.679 59.127 58.000 -0.921 0.000 1.282 251 F CB -0.077 38.441 39.000 -0.805 0.000 1.010 251 F HN 0.071 nan 8.300 nan 0.000 0.485 252 E N -0.500 119.608 120.200 -0.153 0.000 2.208 252 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 252 E C 2.127 178.618 176.600 -0.181 0.000 0.988 252 E CA 1.372 57.679 56.400 -0.154 0.000 0.828 252 E CB 0.005 29.680 29.700 -0.043 0.000 0.763 252 E HN 0.498 nan 8.360 nan 0.000 0.478 253 V N -1.913 117.908 119.914 -0.156 0.000 3.523 253 V HA 0.222 4.342 4.120 -0.001 0.000 0.255 253 V C 0.765 176.792 176.094 -0.112 0.000 1.226 253 V CA -0.124 62.108 62.300 -0.112 0.000 1.092 253 V CB -0.043 31.741 31.823 -0.064 0.000 0.817 253 V HN -0.044 nan 8.190 nan 0.000 0.458 254 L N 2.037 123.170 121.223 -0.150 0.000 2.399 254 L HA 0.502 4.841 4.340 -0.001 0.000 0.266 254 L C -2.046 174.748 176.870 -0.125 0.000 1.114 254 L CA -1.826 52.904 54.840 -0.184 0.000 0.804 254 L CB 0.877 42.673 42.059 -0.438 0.000 1.146 254 L HN 0.131 nan 8.230 nan 0.000 0.451 255 P HA 0.024 nan 4.420 nan 0.000 0.275 255 P C -1.073 176.245 177.300 0.030 0.000 1.228 255 P CA -0.403 62.749 63.100 0.088 0.000 0.786 255 P CB 0.497 32.318 31.700 0.201 0.000 0.927 256 Q N 1.416 121.241 119.800 0.041 0.000 3.207 256 Q HA 0.109 4.449 4.340 -0.001 0.000 0.335 256 Q C -0.600 175.421 176.000 0.036 0.000 1.374 256 Q CA 0.045 55.867 55.803 0.032 0.000 1.023 256 Q CB -0.209 28.558 28.738 0.048 0.000 1.576 256 Q HN 0.423 nan 8.270 nan 0.000 0.515 257 Q N 0.007 119.826 119.800 0.031 0.000 2.315 257 Q HA 0.450 4.790 4.340 -0.001 0.000 0.273 257 Q C -0.641 175.369 176.000 0.017 0.000 1.053 257 Q CA -0.834 54.986 55.803 0.028 0.000 0.817 257 Q CB 2.598 31.359 28.738 0.039 0.000 1.326 257 Q HN 0.201 nan 8.270 nan 0.000 0.423 258 V N 0.000 119.922 119.914 0.013 0.000 2.409 258 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 258 V CA 0.000 62.305 62.300 0.008 0.000 1.235 258 V CB 0.000 31.827 31.823 0.007 0.000 1.184 258 V HN 0.000 nan 8.190 nan 0.000 0.556