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 1f2f_1_A DATA FIRST_RESID 144 DATA SEQUENCE MAEEWYFGKI TRRESERLLL NPENPRGTFL VRESETTKGA YCLSVSDFDN DATA SEQUENCE AKGLNVKHYK IRKLDSGGFY IWSRTQFSSL QQLVAYYSKH ADGLCHRLTN DATA SEQUENCE VCPT 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 144 M HA 0.000 nan 4.480 nan 0.000 0.227 144 M C 0.000 176.234 176.300 -0.110 0.000 1.140 144 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 144 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 145 A N 3.671 126.412 122.820 -0.132 0.000 2.373 145 A HA 0.922 5.249 4.320 0.012 0.000 0.291 145 A C -0.245 177.173 177.584 -0.276 0.000 1.171 145 A CA -0.457 51.462 52.037 -0.197 0.000 0.922 145 A CB 0.908 19.834 19.000 -0.124 0.000 1.400 145 A HN 0.710 nan 8.150 nan 0.000 0.474 146 E N 0.780 120.711 120.200 -0.448 0.000 2.415 146 E HA -0.008 4.349 4.350 0.012 0.000 0.262 146 E C 1.107 177.326 176.600 -0.635 0.000 1.038 146 E CA 0.548 56.521 56.400 -0.712 0.000 0.921 146 E CB 0.509 29.350 29.700 -1.431 0.000 0.950 146 E HN 0.775 nan 8.360 nan 0.000 0.438 147 E N 2.918 122.782 120.200 -0.560 0.000 2.171 147 E HA -0.204 4.153 4.350 0.012 0.000 0.197 147 E C 1.274 177.792 176.600 -0.136 0.000 0.997 147 E CA 1.482 57.705 56.400 -0.296 0.000 0.810 147 E CB -0.321 29.289 29.700 -0.149 0.000 0.738 147 E HN 0.750 nan 8.360 nan 0.000 0.467 148 W N -0.441 120.916 121.300 0.095 0.000 3.290 148 W HA 0.236 4.900 4.660 0.008 0.000 0.287 148 W C -0.063 176.643 176.519 0.311 0.000 1.288 148 W CA -0.932 56.492 57.345 0.130 0.000 1.725 148 W CB -0.583 28.875 29.460 -0.004 0.000 1.103 148 W HN -0.118 nan 8.180 nan 0.000 0.670 149 Y N 1.601 121.992 120.300 0.153 0.000 2.452 149 Y HA 0.216 4.778 4.550 0.020 0.000 0.348 149 Y C 0.068 176.072 175.900 0.173 0.000 0.985 149 Y CA -0.715 57.508 58.100 0.205 0.000 1.214 149 Y CB 0.173 38.573 38.460 -0.100 0.000 1.136 149 Y HN -0.195 nan 8.280 nan 0.000 0.523 150 F N 3.478 123.214 119.950 -0.358 0.000 2.695 150 F HA 0.278 4.818 4.527 0.022 0.000 0.303 150 F C 1.567 177.193 175.800 -0.290 0.000 1.091 150 F CA 0.363 58.222 58.000 -0.235 0.000 1.300 150 F CB -0.090 38.834 39.000 -0.127 0.000 1.071 150 F HN 0.838 nan 8.300 nan 0.000 0.578 151 G N 0.958 109.452 108.800 -0.511 0.000 2.583 151 G HA2 -0.369 3.598 3.960 0.012 0.000 0.292 151 G HA3 -0.369 3.598 3.960 0.012 0.000 0.292 151 G C 0.710 175.582 174.900 -0.046 0.000 1.203 151 G CA 0.041 45.018 45.100 -0.205 0.000 0.987 151 G HN 0.295 nan 8.290 nan 0.000 0.554 152 K N 1.469 121.887 120.400 0.030 0.000 3.100 152 K HA 0.313 4.640 4.320 0.012 0.000 0.256 152 K C 0.915 177.531 176.600 0.027 0.000 1.146 152 K CA 0.246 56.552 56.287 0.032 0.000 1.233 152 K CB -0.596 31.928 32.500 0.040 0.000 1.226 152 K HN 0.558 nan 8.250 nan 0.000 0.442 153 I N -2.069 118.522 120.570 0.035 0.000 2.612 153 I HA 0.203 4.380 4.170 0.012 0.000 0.295 153 I C 0.710 176.834 176.117 0.012 0.000 1.011 153 I CA -0.847 60.477 61.300 0.041 0.000 1.326 153 I CB 0.979 39.032 38.000 0.089 0.000 1.427 153 I HN -0.034 nan 8.210 nan 0.000 0.537 154 T N 1.418 115.974 114.554 0.003 0.000 2.788 154 T HA 0.220 4.577 4.350 0.012 0.000 0.287 154 T C 1.016 175.694 174.700 -0.037 0.000 1.007 154 T CA -0.330 61.757 62.100 -0.021 0.000 1.005 154 T CB 1.305 70.161 68.868 -0.020 0.000 1.012 154 T HN 0.876 nan 8.240 nan 0.000 0.530 155 R N 0.704 121.156 120.500 -0.080 0.000 2.081 155 R HA -0.122 4.225 4.340 0.012 0.000 0.235 155 R C 2.695 178.958 176.300 -0.062 0.000 1.131 155 R CA 1.672 57.687 56.100 -0.143 0.000 0.960 155 R CB -0.245 29.900 30.300 -0.259 0.000 0.856 155 R HN 0.861 nan 8.270 nan 0.000 0.436 156 R N -0.328 120.146 120.500 -0.043 0.000 2.148 156 R HA -0.108 4.240 4.340 0.012 0.000 0.227 156 R C 1.840 178.142 176.300 0.003 0.000 1.103 156 R CA 1.608 57.701 56.100 -0.012 0.000 0.983 156 R CB -0.296 29.995 30.300 -0.015 0.000 0.874 156 R HN 0.179 nan 8.270 nan 0.000 0.451 157 E N 1.918 122.118 120.200 0.001 0.000 2.152 157 E HA -0.134 4.223 4.350 0.012 0.000 0.192 157 E C 1.969 178.571 176.600 0.002 0.000 0.983 157 E CA 1.721 58.127 56.400 0.009 0.000 0.818 157 E CB 0.025 29.736 29.700 0.019 0.000 0.758 157 E HN 0.471 nan 8.360 nan 0.000 0.467 158 S N -0.075 115.625 115.700 0.000 0.000 2.383 158 S HA -0.153 4.324 4.470 0.012 0.000 0.227 158 S C 1.852 176.448 174.600 -0.007 0.000 1.026 158 S CA 1.149 59.334 58.200 -0.026 0.000 0.981 158 S CB -0.367 62.845 63.200 0.020 0.000 0.818 158 S HN 0.345 nan 8.310 nan 0.000 0.472 159 E N 1.103 121.330 120.200 0.045 0.000 2.107 159 E HA -0.069 4.288 4.350 0.012 0.000 0.191 159 E C 2.364 178.967 176.600 0.005 0.000 0.982 159 E CA 0.688 57.110 56.400 0.036 0.000 0.809 159 E CB -0.188 29.555 29.700 0.072 0.000 0.756 159 E HN 0.549 nan 8.360 nan 0.000 0.459 160 R N 0.780 121.283 120.500 0.005 0.000 2.091 160 R HA -0.151 4.197 4.340 0.012 0.000 0.238 160 R C 2.249 178.546 176.300 -0.005 0.000 1.136 160 R CA 0.991 57.092 56.100 0.002 0.000 0.959 160 R CB -0.065 30.239 30.300 0.007 0.000 0.856 160 R HN 0.145 nan 8.270 nan 0.000 0.437 161 L N 0.837 122.050 121.223 -0.018 0.000 2.027 161 L HA -0.134 4.213 4.340 0.012 0.000 0.206 161 L C 2.322 179.163 176.870 -0.048 0.000 1.074 161 L CA 1.527 56.349 54.840 -0.031 0.000 0.745 161 L CB -0.820 41.200 42.059 -0.064 0.000 0.898 161 L HN 0.346 nan 8.230 nan 0.000 0.433 162 L N -1.047 120.136 121.223 -0.066 0.000 2.217 162 L HA -0.147 4.200 4.340 0.012 0.000 0.211 162 L C 2.224 179.077 176.870 -0.029 0.000 1.107 162 L CA 0.471 55.274 54.840 -0.062 0.000 0.783 162 L CB -0.215 41.796 42.059 -0.079 0.000 0.919 162 L HN 0.208 nan 8.230 nan 0.000 0.442 163 L N -0.413 120.800 121.223 -0.017 0.000 2.599 163 L HA -0.004 4.343 4.340 0.012 0.000 0.230 163 L C 0.982 177.856 176.870 0.007 0.000 1.141 163 L CA -0.229 54.611 54.840 -0.000 0.000 0.877 163 L CB -0.498 41.562 42.059 0.002 0.000 1.009 163 L HN 0.270 nan 8.230 nan 0.000 0.447 164 N N 1.538 120.239 118.700 0.001 0.000 2.411 164 N HA -0.031 4.716 4.740 0.012 0.000 0.265 164 N C -1.722 173.792 175.510 0.008 0.000 1.266 164 N CA -0.972 52.081 53.050 0.005 0.000 0.889 164 N CB 1.454 39.943 38.487 0.003 0.000 1.069 164 N HN -0.097 nan 8.380 nan 0.000 0.476 165 P HA -0.096 nan 4.420 nan 0.000 0.223 165 P C 0.450 177.750 177.300 -0.000 0.000 1.144 165 P CA 1.115 64.223 63.100 0.013 0.000 0.783 165 P CB 0.297 32.006 31.700 0.016 0.000 0.771 166 E N -0.891 119.309 120.200 -0.001 0.000 2.285 166 E HA -0.025 4.332 4.350 0.012 0.000 0.194 166 E C 0.182 176.777 176.600 -0.009 0.000 0.997 166 E CA 0.213 56.609 56.400 -0.005 0.000 0.845 166 E CB -0.359 29.340 29.700 -0.001 0.000 0.782 166 E HN 0.501 nan 8.360 nan 0.000 0.491 167 N N 2.264 120.959 118.700 -0.008 0.000 2.422 167 N HA 0.132 4.879 4.740 0.012 0.000 0.264 167 N C -2.568 172.930 175.510 -0.020 0.000 1.063 167 N CA -1.374 51.669 53.050 -0.011 0.000 0.959 167 N CB 1.202 39.682 38.487 -0.013 0.000 1.087 167 N HN -0.085 nan 8.380 nan 0.000 0.483 168 P HA 0.081 nan 4.420 nan 0.000 0.276 168 P C -0.465 176.795 177.300 -0.067 0.000 1.261 168 P CA -0.589 62.478 63.100 -0.053 0.000 0.800 168 P CB 0.661 32.332 31.700 -0.048 0.000 1.066 169 R N 0.797 121.226 120.500 -0.119 0.000 2.583 169 R HA 0.238 4.585 4.340 0.012 0.000 0.274 169 R C 0.842 176.959 176.300 -0.306 0.000 0.998 169 R CA 1.396 57.373 56.100 -0.205 0.000 1.081 169 R CB -1.010 29.129 30.300 -0.268 0.000 0.940 169 R HN 0.822 nan 8.270 nan 0.000 0.413 170 G N 2.437 111.088 108.800 -0.249 0.000 2.157 170 G HA2 -0.232 3.735 3.960 0.012 0.000 0.239 170 G HA3 -0.232 3.735 3.960 0.012 0.000 0.239 170 G C -0.029 174.954 174.900 0.139 0.000 0.982 170 G CA 0.194 45.263 45.100 -0.051 0.000 0.650 170 G HN 0.666 nan 8.290 nan 0.000 0.527 171 T N 1.130 115.738 114.554 0.089 0.000 2.884 171 T HA 0.587 4.944 4.350 0.012 0.000 0.298 171 T C -0.021 174.782 174.700 0.173 0.000 0.998 171 T CA 0.847 63.016 62.100 0.114 0.000 1.124 171 T CB 0.721 69.595 68.868 0.010 0.000 0.931 171 T HN 1.017 nan 8.240 nan 0.000 0.531 172 F N 2.009 121.937 119.950 -0.037 0.000 2.692 172 F HA 0.853 5.385 4.527 0.009 0.000 0.320 172 F C -1.873 173.882 175.800 -0.076 0.000 1.123 172 F CA -1.726 56.237 58.000 -0.062 0.000 0.961 172 F CB 1.197 40.165 39.000 -0.053 0.000 1.383 172 F HN 0.496 nan 8.300 nan 0.000 0.483 173 L N -0.291 120.887 121.223 -0.075 0.000 2.710 173 L HA 0.867 5.214 4.340 0.012 0.000 0.260 173 L C -2.025 174.909 176.870 0.107 0.000 0.993 173 L CA -1.061 53.690 54.840 -0.149 0.000 0.877 173 L CB 1.604 43.264 42.059 -0.665 0.000 1.461 173 L HN 0.618 nan 8.230 nan 0.000 0.413 174 V N 1.357 121.403 119.914 0.220 0.000 2.495 174 V HA 0.877 5.004 4.120 0.012 0.000 0.298 174 V C -0.183 175.952 176.094 0.069 0.000 1.031 174 V CA -0.347 62.081 62.300 0.213 0.000 0.871 174 V CB 1.654 33.696 31.823 0.364 0.000 0.988 174 V HN 1.027 nan 8.190 nan 0.000 0.432 175 R N 2.462 123.002 120.500 0.067 0.000 2.831 175 R HA 0.692 5.039 4.340 0.012 0.000 0.266 175 R C -0.929 175.461 176.300 0.150 0.000 1.051 175 R CA -1.013 55.080 56.100 -0.011 0.000 0.943 175 R CB 1.980 32.284 30.300 0.007 0.000 1.228 175 R HN 0.512 nan 8.270 nan 0.000 0.467 176 E N 0.862 121.119 120.200 0.095 0.000 2.366 176 E HA 0.094 4.451 4.350 0.012 0.000 0.266 176 E C -0.614 175.982 176.600 -0.006 0.000 1.051 176 E CA -0.285 56.152 56.400 0.062 0.000 0.884 176 E CB 1.542 31.263 29.700 0.035 0.000 1.006 176 E HN 0.427 nan 8.360 nan 0.000 0.417 177 S N 1.437 117.097 115.700 -0.067 0.000 2.565 177 S HA 0.016 4.493 4.470 0.012 0.000 0.276 177 S C 0.766 175.327 174.600 -0.064 0.000 1.326 177 S CA -0.181 57.981 58.200 -0.063 0.000 1.045 177 S CB 0.718 63.872 63.200 -0.078 0.000 0.918 177 S HN 0.481 nan 8.310 nan 0.000 0.505 178 E N 1.541 121.703 120.200 -0.063 0.000 2.190 178 E HA -0.048 4.310 4.350 0.012 0.000 0.191 178 E C 1.853 178.420 176.600 -0.054 0.000 0.978 178 E CA 1.246 57.613 56.400 -0.055 0.000 0.839 178 E CB -0.001 29.662 29.700 -0.061 0.000 0.787 178 E HN 0.927 nan 8.360 nan 0.000 0.473 179 T N -1.448 113.069 114.554 -0.061 0.000 2.978 179 T HA 0.011 4.368 4.350 0.012 0.000 0.262 179 T C 1.095 175.766 174.700 -0.049 0.000 1.063 179 T CA 0.394 62.462 62.100 -0.053 0.000 1.140 179 T CB 0.102 68.936 68.868 -0.057 0.000 0.886 179 T HN -0.168 nan 8.240 nan 0.000 0.470 180 T N 2.873 117.393 114.554 -0.057 0.000 2.815 180 T HA 0.401 4.759 4.350 0.012 0.000 0.289 180 T C -0.591 174.065 174.700 -0.073 0.000 1.000 180 T CA -0.893 61.173 62.100 -0.057 0.000 0.958 180 T CB 1.626 70.461 68.868 -0.055 0.000 0.944 180 T HN 0.020 nan 8.240 nan 0.000 0.442 181 K N 2.057 122.421 120.400 -0.060 0.000 2.416 181 K HA 0.341 4.668 4.320 0.012 0.000 0.283 181 K C 1.396 177.947 176.600 -0.082 0.000 1.037 181 K CA 0.722 56.970 56.287 -0.066 0.000 0.995 181 K CB 0.711 33.187 32.500 -0.040 0.000 0.938 181 K HN 1.055 nan 8.250 nan 0.000 0.475 182 G N 1.482 110.205 108.800 -0.129 0.000 2.217 182 G HA2 -0.280 3.687 3.960 0.012 0.000 0.246 182 G HA3 -0.280 3.687 3.960 0.012 0.000 0.246 182 G C 0.258 175.010 174.900 -0.246 0.000 0.990 182 G CA 0.180 45.192 45.100 -0.146 0.000 0.627 182 G HN 0.836 nan 8.290 nan 0.000 0.522 183 A N -0.665 122.006 122.820 -0.249 0.000 2.269 183 A HA 0.894 5.221 4.320 0.012 0.000 0.319 183 A C -0.415 176.938 177.584 -0.384 0.000 1.110 183 A CA -0.447 51.467 52.037 -0.204 0.000 0.847 183 A CB 0.864 19.810 19.000 -0.090 0.000 1.161 183 A HN 0.698 nan 8.150 nan 0.000 0.497 184 Y N -1.617 118.740 120.300 0.094 0.000 2.630 184 Y HA 0.571 5.127 4.550 0.009 0.000 0.337 184 Y C 0.062 175.987 175.900 0.042 0.000 1.051 184 Y CA -0.674 57.482 58.100 0.093 0.000 1.121 184 Y CB 2.117 40.662 38.460 0.143 0.000 1.299 184 Y HN 0.681 nan 8.280 nan 0.000 0.498 185 C N 1.941 121.375 119.300 0.222 0.000 2.547 185 C HA 0.568 5.035 4.460 0.012 0.000 0.313 185 C C -0.993 174.085 174.990 0.146 0.000 1.191 185 C CA -0.877 58.223 59.018 0.137 0.000 1.474 185 C CB 1.092 28.887 27.740 0.092 0.000 2.081 185 C HN 0.611 nan 8.230 nan 0.000 0.476 186 L N 3.191 124.493 121.223 0.133 0.000 2.262 186 L HA 0.582 4.929 4.340 0.012 0.000 0.288 186 L C -0.135 176.839 176.870 0.174 0.000 1.035 186 L CA 0.649 55.562 54.840 0.121 0.000 0.820 186 L CB 0.947 43.019 42.059 0.022 0.000 1.204 186 L HN 0.728 nan 8.230 nan 0.000 0.424 187 S N 4.604 120.381 115.700 0.128 0.000 2.437 187 S HA 0.780 5.258 4.470 0.012 0.000 0.305 187 S C -0.622 173.995 174.600 0.029 0.000 1.109 187 S CA -0.557 57.654 58.200 0.019 0.000 1.099 187 S CB 1.409 64.631 63.200 0.036 0.000 1.004 187 S HN 0.645 nan 8.310 nan 0.000 0.475 188 V N 0.903 120.815 119.914 -0.004 0.000 2.876 188 V HA 0.905 5.032 4.120 0.012 0.000 0.312 188 V C -0.108 175.985 176.094 -0.002 0.000 1.085 188 V CA -1.049 61.291 62.300 0.067 0.000 0.945 188 V CB 1.723 33.630 31.823 0.142 0.000 1.017 188 V HN 0.808 nan 8.190 nan 0.000 0.428 189 S N 1.760 117.469 115.700 0.014 0.000 2.585 189 S HA 0.779 5.256 4.470 0.012 0.000 0.277 189 S C -0.680 173.920 174.600 0.001 0.000 1.241 189 S CA -0.284 57.911 58.200 -0.008 0.000 1.041 189 S CB 1.567 64.760 63.200 -0.011 0.000 0.987 189 S HN 1.084 nan 8.310 nan 0.000 0.512 190 D N -0.275 120.138 120.400 0.020 0.000 2.610 190 D HA 0.671 5.318 4.640 0.012 0.000 0.271 190 D C -1.908 174.465 176.300 0.122 0.000 1.174 190 D CA -0.617 53.412 54.000 0.049 0.000 0.949 190 D CB 1.736 42.584 40.800 0.080 0.000 1.430 190 D HN 0.501 nan 8.370 nan 0.000 0.467 191 F N 0.866 120.799 119.950 -0.028 0.000 2.596 191 F HA 0.477 5.009 4.527 0.009 0.000 0.311 191 F C -1.613 174.191 175.800 0.007 0.000 1.116 191 F CA -0.473 57.517 58.000 -0.017 0.000 0.957 191 F CB 1.546 40.527 39.000 -0.030 0.000 1.250 191 F HN 0.412 nan 8.300 nan 0.000 0.444 192 D N 2.053 122.175 120.400 -0.464 0.000 2.596 192 D HA 0.241 4.888 4.640 0.012 0.000 0.262 192 D C -0.421 175.613 176.300 -0.443 0.000 1.210 192 D CA -0.722 53.133 54.000 -0.242 0.000 0.873 192 D CB 1.113 41.856 40.800 -0.095 0.000 1.408 192 D HN 0.305 nan 8.370 nan 0.000 0.441 193 N N -0.219 118.381 118.700 -0.167 0.000 2.223 193 N HA -0.113 4.634 4.740 0.012 0.000 0.185 193 N C 1.584 177.004 175.510 -0.150 0.000 1.016 193 N CA 1.838 54.815 53.050 -0.123 0.000 0.863 193 N CB -0.160 38.319 38.487 -0.014 0.000 0.983 193 N HN 0.512 nan 8.380 nan 0.000 0.429 194 A N -0.026 122.711 122.820 -0.140 0.000 1.874 194 A HA 0.041 4.369 4.320 0.012 0.000 0.214 194 A C 1.983 179.484 177.584 -0.139 0.000 1.189 194 A CA 1.070 53.041 52.037 -0.109 0.000 0.615 194 A CB -0.079 18.877 19.000 -0.073 0.000 0.830 194 A HN 0.256 nan 8.150 nan 0.000 0.443 195 K N -1.554 118.731 120.400 -0.191 0.000 2.354 195 K HA 0.328 4.656 4.320 0.012 0.000 0.194 195 K C 1.124 177.562 176.600 -0.270 0.000 1.045 195 K CA 0.428 56.604 56.287 -0.185 0.000 1.026 195 K CB 0.277 32.692 32.500 -0.142 0.000 0.866 195 K HN 0.601 nan 8.250 nan 0.000 0.530 196 G N 1.918 110.402 108.800 -0.527 0.000 2.539 196 G HA2 -0.299 3.668 3.960 0.012 0.000 0.256 196 G HA3 -0.299 3.668 3.960 0.012 0.000 0.256 196 G C -0.755 173.804 174.900 -0.569 0.000 1.233 196 G CA -0.417 44.216 45.100 -0.778 0.000 0.936 196 G HN 0.144 nan 8.290 nan 0.000 0.571 197 L N 2.402 123.567 121.223 -0.096 0.000 2.410 197 L HA 0.567 4.914 4.340 0.012 0.000 0.273 197 L C 0.597 177.461 176.870 -0.009 0.000 1.144 197 L CA 0.714 55.613 54.840 0.098 0.000 0.863 197 L CB -0.039 42.133 42.059 0.188 0.000 1.140 197 L HN 1.102 nan 8.230 nan 0.000 0.463 198 N N 2.653 121.344 118.700 -0.015 0.000 2.525 198 N HA 0.701 5.448 4.740 0.012 0.000 0.270 198 N C -1.831 173.653 175.510 -0.043 0.000 1.321 198 N CA -1.025 52.003 53.050 -0.036 0.000 0.797 198 N CB 1.696 40.148 38.487 -0.057 0.000 1.529 198 N HN 0.155 nan 8.380 nan 0.000 0.491 199 V N 0.313 120.181 119.914 -0.076 0.000 2.555 199 V HA 0.522 4.649 4.120 0.012 0.000 0.302 199 V C -0.438 175.503 176.094 -0.254 0.000 1.038 199 V CA -0.690 61.511 62.300 -0.166 0.000 0.887 199 V CB 1.498 33.197 31.823 -0.207 0.000 0.991 199 V HN 0.617 nan 8.190 nan 0.000 0.434 200 K N 3.004 123.225 120.400 -0.299 0.000 2.203 200 K HA 0.584 4.911 4.320 0.012 0.000 0.251 200 K C -1.026 175.226 176.600 -0.580 0.000 0.944 200 K CA -0.683 55.391 56.287 -0.355 0.000 0.829 200 K CB 1.830 34.219 32.500 -0.185 0.000 1.125 200 K HN 0.714 nan 8.250 nan 0.000 0.430 201 H N 2.001 120.836 119.070 -0.393 0.000 2.529 201 H HA 0.325 4.869 4.556 -0.019 0.000 0.348 201 H C -0.894 174.104 175.328 -0.550 0.000 1.079 201 H CA -0.448 55.418 56.048 -0.304 0.000 1.198 201 H CB 1.205 30.862 29.762 -0.174 0.000 1.521 201 H HN 0.437 nan 8.280 nan 0.000 0.514 202 Y N 1.061 121.364 120.300 0.005 0.000 2.350 202 Y HA 0.180 4.740 4.550 0.018 0.000 0.338 202 Y C 0.414 176.243 175.900 -0.118 0.000 0.961 202 Y CA -0.939 57.092 58.100 -0.116 0.000 1.100 202 Y CB 1.831 40.156 38.460 -0.224 0.000 1.179 202 Y HN 0.419 nan 8.280 nan 0.000 0.454 203 K N 3.602 123.982 120.400 -0.033 0.000 2.297 203 K HA 0.480 4.807 4.320 0.012 0.000 0.286 203 K C -1.217 175.324 176.600 -0.098 0.000 1.053 203 K CA 0.117 56.370 56.287 -0.055 0.000 0.940 203 K CB 0.252 32.701 32.500 -0.085 0.000 1.019 203 K HN 0.656 nan 8.250 nan 0.000 0.475 204 I N 5.818 126.380 120.570 -0.015 0.000 2.312 204 I HA 0.323 4.501 4.170 0.012 0.000 0.290 204 I C 0.254 176.384 176.117 0.021 0.000 1.008 204 I CA -0.821 60.486 61.300 0.011 0.000 1.226 204 I CB 1.135 39.223 38.000 0.147 0.000 1.371 204 I HN 0.412 nan 8.210 nan 0.000 0.468 205 R N 5.287 125.640 120.500 -0.247 0.000 2.486 205 R HA 0.460 4.807 4.340 0.012 0.000 0.286 205 R C -0.443 175.803 176.300 -0.090 0.000 0.999 205 R CA -0.848 55.084 56.100 -0.280 0.000 0.993 205 R CB 1.818 31.709 30.300 -0.681 0.000 1.084 205 R HN 0.507 nan 8.270 nan 0.000 0.487 206 K N 2.770 123.174 120.400 0.007 0.000 2.206 206 K HA 0.367 4.694 4.320 0.012 0.000 0.264 206 K C -0.441 176.128 176.600 -0.052 0.000 0.967 206 K CA -0.516 55.701 56.287 -0.117 0.000 0.844 206 K CB 0.961 33.401 32.500 -0.099 0.000 1.099 206 K HN 0.389 nan 8.250 nan 0.000 0.441 207 L N 2.893 124.079 121.223 -0.061 0.000 2.439 207 L HA 0.145 4.492 4.340 0.012 0.000 0.259 207 L C 1.089 177.936 176.870 -0.039 0.000 1.129 207 L CA -0.574 54.279 54.840 0.021 0.000 0.803 207 L CB 0.858 42.945 42.059 0.047 0.000 1.161 207 L HN 0.761 nan 8.230 nan 0.000 0.462 208 D N -0.367 120.028 120.400 -0.009 0.000 2.219 208 D HA -0.124 4.523 4.640 0.012 0.000 0.205 208 D C 1.894 178.180 176.300 -0.024 0.000 0.970 208 D CA 1.535 55.526 54.000 -0.015 0.000 0.851 208 D CB 0.121 40.919 40.800 -0.003 0.000 0.943 208 D HN 0.630 nan 8.370 nan 0.000 0.488 209 S N -0.862 114.822 115.700 -0.026 0.000 2.561 209 S HA 0.216 4.693 4.470 0.012 0.000 0.225 209 S C 1.755 176.332 174.600 -0.039 0.000 0.977 209 S CA 0.693 58.878 58.200 -0.025 0.000 0.926 209 S CB 0.420 63.608 63.200 -0.019 0.000 0.769 209 S HN 0.315 nan 8.310 nan 0.000 0.533 210 G N 0.202 108.952 108.800 -0.084 0.000 2.176 210 G HA2 -0.088 3.879 3.960 0.012 0.000 0.232 210 G HA3 -0.088 3.879 3.960 0.012 0.000 0.232 210 G C 0.390 175.143 174.900 -0.244 0.000 0.986 210 G CA -0.253 44.765 45.100 -0.137 0.000 0.643 210 G HN 1.026 nan 8.290 nan 0.000 0.522 211 G N -0.640 108.061 108.800 -0.165 0.000 2.562 211 G HA2 0.630 4.597 3.960 0.012 0.000 0.275 211 G HA3 0.630 4.597 3.960 0.012 0.000 0.275 211 G C -0.604 174.166 174.900 -0.217 0.000 1.196 211 G CA -0.612 44.443 45.100 -0.076 0.000 0.908 211 G HN 0.375 nan 8.290 nan 0.000 0.524 212 F N -0.667 119.445 119.950 0.270 0.000 2.576 212 F HA 0.610 5.145 4.527 0.013 0.000 0.313 212 F C -0.374 175.687 175.800 0.434 0.000 1.078 212 F CA -0.570 57.604 58.000 0.290 0.000 0.921 212 F CB 2.531 41.676 39.000 0.243 0.000 1.232 212 F HN 0.664 nan 8.300 nan 0.000 0.459 213 Y N -0.338 120.209 120.300 0.412 0.000 2.624 213 Y HA 0.676 5.235 4.550 0.014 0.000 0.334 213 Y C -0.998 175.024 175.900 0.202 0.000 1.155 213 Y CA -1.224 57.074 58.100 0.329 0.000 1.046 213 Y CB 0.919 39.484 38.460 0.174 0.000 1.316 213 Y HN 0.461 nan 8.280 nan 0.000 0.457 214 I N -0.326 120.374 120.570 0.216 0.000 3.194 214 I HA 0.139 4.316 4.170 0.012 0.000 0.271 214 I C -0.139 175.826 176.117 -0.253 0.000 1.150 214 I CA 0.092 61.243 61.300 -0.249 0.000 1.440 214 I CB 0.493 38.156 38.000 -0.562 0.000 1.276 214 I HN 0.416 nan 8.210 nan 0.000 0.457 215 W N 1.330 122.873 121.300 0.406 0.000 2.587 215 W HA 0.224 4.890 4.660 0.012 0.000 0.324 215 W C 1.480 178.165 176.519 0.277 0.000 1.040 215 W CA -0.542 56.999 57.345 0.327 0.000 1.222 215 W CB 1.360 30.942 29.460 0.204 0.000 1.381 215 W HN 0.028 nan 8.180 nan 0.000 0.483 216 S N 1.865 117.710 115.700 0.242 0.000 2.465 216 S HA -0.293 4.184 4.470 0.012 0.000 0.241 216 S C 1.666 176.210 174.600 -0.094 0.000 1.000 216 S CA 1.183 59.249 58.200 -0.223 0.000 0.964 216 S CB -0.270 62.708 63.200 -0.372 0.000 0.763 216 S HN 0.596 nan 8.310 nan 0.000 0.512 217 R N 0.862 121.392 120.500 0.051 0.000 2.189 217 R HA 0.046 4.393 4.340 0.012 0.000 0.223 217 R C -0.138 176.126 176.300 -0.061 0.000 1.092 217 R CA 1.285 57.384 56.100 -0.001 0.000 0.989 217 R CB -0.768 29.549 30.300 0.029 0.000 0.876 217 R HN 0.310 nan 8.270 nan 0.000 0.457 218 T N 1.207 115.739 114.554 -0.037 0.000 2.930 218 T HA 0.276 4.633 4.350 0.012 0.000 0.313 218 T C -1.149 173.295 174.700 -0.426 0.000 1.019 218 T CA -0.737 61.202 62.100 -0.269 0.000 1.004 218 T CB 1.848 70.578 68.868 -0.230 0.000 0.987 218 T HN 0.167 nan 8.240 nan 0.000 0.456 219 Q N 1.980 121.427 119.800 -0.589 0.000 2.301 219 Q HA 0.777 5.124 4.340 0.012 0.000 0.267 219 Q C -1.172 174.321 176.000 -0.846 0.000 1.035 219 Q CA -0.863 54.657 55.803 -0.472 0.000 0.856 219 Q CB 2.025 30.658 28.738 -0.174 0.000 1.337 219 Q HN 0.553 nan 8.270 nan 0.000 0.450 220 F N -1.078 118.949 119.950 0.129 0.000 2.588 220 F HA 0.299 4.834 4.527 0.013 0.000 0.314 220 F C 0.791 176.711 175.800 0.200 0.000 1.069 220 F CA -0.804 57.270 58.000 0.123 0.000 0.931 220 F CB 1.997 41.073 39.000 0.128 0.000 1.260 220 F HN 0.474 nan 8.300 nan 0.000 0.465 221 S N -0.230 115.679 115.700 0.347 0.000 2.470 221 S HA 0.055 4.532 4.470 0.012 0.000 0.225 221 S C 0.298 175.125 174.600 0.379 0.000 1.006 221 S CA 0.592 58.956 58.200 0.272 0.000 0.934 221 S CB -0.182 63.123 63.200 0.175 0.000 0.778 221 S HN 0.641 nan 8.310 nan 0.000 0.517 222 S N -0.697 115.256 115.700 0.421 0.000 2.596 222 S HA 0.545 5.022 4.470 0.012 0.000 0.270 222 S C 0.334 174.958 174.600 0.039 0.000 1.155 222 S CA -0.860 57.540 58.200 0.332 0.000 0.827 222 S CB 0.609 63.927 63.200 0.196 0.000 1.130 222 S HN 0.055 nan 8.310 nan 0.000 0.467 223 L N 1.224 122.260 121.223 -0.313 0.000 2.141 223 L HA -0.133 4.214 4.340 0.012 0.000 0.209 223 L C 2.775 179.546 176.870 -0.166 0.000 1.094 223 L CA 1.209 55.787 54.840 -0.437 0.000 0.763 223 L CB -0.525 41.283 42.059 -0.417 0.000 0.908 223 L HN 0.758 nan 8.230 nan 0.000 0.437 224 Q N -0.163 119.697 119.800 0.099 0.000 2.167 224 Q HA -0.272 4.075 4.340 0.012 0.000 0.202 224 Q C 1.895 177.907 176.000 0.021 0.000 0.970 224 Q CA 1.324 57.250 55.803 0.206 0.000 0.855 224 Q CB -0.518 28.387 28.738 0.280 0.000 0.911 224 Q HN 0.590 nan 8.270 nan 0.000 0.438 225 Q N 0.585 120.385 119.800 0.001 0.000 2.123 225 Q HA -0.025 4.322 4.340 0.012 0.000 0.199 225 Q C 2.225 178.040 176.000 -0.307 0.000 0.966 225 Q CA 0.533 56.337 55.803 0.001 0.000 0.845 225 Q CB 0.077 28.923 28.738 0.180 0.000 0.907 225 Q HN 0.436 nan 8.270 nan 0.000 0.439 226 L N -0.009 120.855 121.223 -0.598 0.000 2.017 226 L HA -0.170 4.177 4.340 0.012 0.000 0.208 226 L C 2.188 178.719 176.870 -0.566 0.000 1.073 226 L CA 1.051 55.216 54.840 -1.126 0.000 0.745 226 L CB -0.231 41.394 42.059 -0.724 0.000 0.894 226 L HN 0.037 nan 8.230 nan 0.000 0.432 227 V N 0.219 119.836 119.914 -0.495 0.000 2.343 227 V HA -0.277 3.851 4.120 0.012 0.000 0.247 227 V C 2.808 178.706 176.094 -0.327 0.000 1.051 227 V CA 1.626 63.611 62.300 -0.524 0.000 1.036 227 V CB -1.021 30.253 31.823 -0.915 0.000 0.654 227 V HN 0.614 nan 8.190 nan 0.000 0.451 228 A N -0.975 121.723 122.820 -0.203 0.000 1.902 228 A HA -0.280 4.047 4.320 0.012 0.000 0.217 228 A C 2.155 179.672 177.584 -0.111 0.000 1.181 228 A CA 2.179 54.156 52.037 -0.100 0.000 0.623 228 A CB -0.734 18.259 19.000 -0.012 0.000 0.818 228 A HN 0.652 nan 8.150 nan 0.000 0.443 229 Y N -1.118 119.020 120.300 -0.270 0.000 2.163 229 Y HA -0.201 4.356 4.550 0.011 0.000 0.288 229 Y C 2.010 177.718 175.900 -0.320 0.000 1.136 229 Y CA 1.868 59.815 58.100 -0.255 0.000 1.147 229 Y CB -0.400 37.883 38.460 -0.295 0.000 0.987 229 Y HN 0.374 nan 8.280 nan 0.000 0.509 230 Y N -0.713 119.529 120.300 -0.096 0.000 2.616 230 Y HA -0.098 4.462 4.550 0.016 0.000 0.296 230 Y C 2.363 178.064 175.900 -0.331 0.000 1.154 230 Y CA 0.827 58.806 58.100 -0.202 0.000 1.325 230 Y CB -0.033 38.316 38.460 -0.184 0.000 1.007 230 Y HN 0.075 nan 8.280 nan 0.000 0.542 231 S N -0.776 114.776 115.700 -0.247 0.000 2.501 231 S HA -0.034 4.443 4.470 0.012 0.000 0.220 231 S C 1.816 176.250 174.600 -0.277 0.000 0.997 231 S CA 0.498 58.548 58.200 -0.251 0.000 0.919 231 S CB 0.106 63.186 63.200 -0.200 0.000 0.778 231 S HN 0.320 nan 8.310 nan 0.000 0.523 232 K N 0.686 120.821 120.400 -0.442 0.000 2.214 232 K HA 0.173 4.500 4.320 0.012 0.000 0.201 232 K C -0.231 175.895 176.600 -0.790 0.000 1.049 232 K CA 0.836 56.719 56.287 -0.673 0.000 0.978 232 K CB 0.102 32.029 32.500 -0.954 0.000 0.842 232 K HN 0.469 nan 8.250 nan 0.000 0.474 233 H N -1.648 117.200 119.070 -0.369 0.000 2.679 233 H HA 0.412 4.975 4.556 0.011 0.000 0.360 233 H C 0.390 175.611 175.328 -0.177 0.000 1.105 233 H CA -0.147 55.716 56.048 -0.308 0.000 1.196 233 H CB 1.895 31.408 29.762 -0.416 0.000 1.636 233 H HN -0.034 nan 8.280 nan 0.000 0.531 234 A N 1.445 124.267 122.820 0.004 0.000 1.877 234 A HA -0.152 4.175 4.320 0.012 0.000 0.216 234 A C 0.874 178.555 177.584 0.162 0.000 1.186 234 A CA 1.369 53.429 52.037 0.039 0.000 0.620 234 A CB -0.639 18.333 19.000 -0.046 0.000 0.822 234 A HN 0.972 nan 8.150 nan 0.000 0.443 235 D N -2.139 118.318 120.400 0.094 0.000 2.779 235 D HA -0.059 4.588 4.640 0.012 0.000 0.223 235 D C 0.906 177.198 176.300 -0.015 0.000 1.227 235 D CA 2.039 56.091 54.000 0.086 0.000 0.653 235 D CB -1.309 39.607 40.800 0.194 0.000 0.973 235 D HN 1.238 nan 8.370 nan 0.000 0.402 236 G N -1.231 107.465 108.800 -0.173 0.000 2.391 236 G HA2 -0.223 3.744 3.960 0.012 0.000 0.204 236 G HA3 -0.223 3.744 3.960 0.012 0.000 0.204 236 G C 0.471 175.317 174.900 -0.089 0.000 1.012 236 G CA -0.065 44.755 45.100 -0.467 0.000 0.651 236 G HN 0.488 nan 8.290 nan 0.000 0.494 237 L N 1.731 122.930 121.223 -0.040 0.000 2.466 237 L HA 0.277 4.624 4.340 0.012 0.000 0.257 237 L C 2.709 179.611 176.870 0.054 0.000 1.189 237 L CA -0.304 54.457 54.840 -0.131 0.000 0.813 237 L CB 0.739 42.603 42.059 -0.324 0.000 1.118 237 L HN 0.588 nan 8.230 nan 0.000 0.471 238 C N -1.241 118.169 119.300 0.185 0.000 2.419 238 C HA -0.003 4.464 4.460 0.012 0.000 0.281 238 C C 0.839 175.940 174.990 0.184 0.000 1.336 238 C CA 0.155 59.290 59.018 0.196 0.000 1.770 238 C CB -1.395 26.486 27.740 0.236 0.000 1.929 238 C HN 0.859 nan 8.230 nan 0.000 0.509 239 H N -0.309 118.782 119.070 0.034 0.000 3.068 239 H HA 0.476 5.041 4.556 0.015 0.000 0.342 239 H C -0.559 174.752 175.328 -0.028 0.000 1.284 239 H CA -0.621 55.435 56.048 0.015 0.000 1.181 239 H CB 0.975 30.759 29.762 0.036 0.000 1.898 239 H HN 0.393 nan 8.280 nan 0.000 0.540 240 R N 3.398 123.765 120.500 -0.222 0.000 2.643 240 R HA 0.259 4.606 4.340 0.012 0.000 0.270 240 R C -0.565 175.743 176.300 0.013 0.000 1.061 240 R CA -0.514 55.514 56.100 -0.119 0.000 1.107 240 R CB 0.466 30.647 30.300 -0.198 0.000 0.999 240 R HN 0.327 nan 8.270 nan 0.000 0.460 241 L N 3.255 124.385 121.223 -0.155 0.000 2.433 241 L HA 0.072 4.419 4.340 0.012 0.000 0.275 241 L C 0.480 177.314 176.870 -0.061 0.000 1.128 241 L CA 0.014 54.670 54.840 -0.307 0.000 0.875 241 L CB 0.899 42.356 42.059 -1.004 0.000 1.171 241 L HN 0.918 nan 8.230 nan 0.000 0.463 242 T N 0.457 115.105 114.554 0.157 0.000 2.987 242 T HA 0.073 4.430 4.350 0.012 0.000 0.248 242 T C 0.372 175.209 174.700 0.228 0.000 0.997 242 T CA -0.077 62.128 62.100 0.175 0.000 1.013 242 T CB 0.148 69.116 68.868 0.167 0.000 1.077 242 T HN 0.490 nan 8.240 nan 0.000 0.483 243 N N 0.792 119.679 118.700 0.312 0.000 2.336 243 N HA 0.411 5.158 4.740 0.012 0.000 0.290 243 N C -1.471 174.083 175.510 0.074 0.000 1.058 243 N CA -0.447 52.718 53.050 0.192 0.000 0.865 243 N CB 1.877 40.420 38.487 0.094 0.000 1.581 243 N HN -0.168 nan 8.380 nan 0.000 0.480 244 V N 2.576 122.460 119.914 -0.049 0.000 2.530 244 V HA 0.153 4.280 4.120 0.012 0.000 0.282 244 V C 0.646 176.647 176.094 -0.155 0.000 1.048 244 V CA -0.822 61.289 62.300 -0.315 0.000 0.997 244 V CB 0.767 32.547 31.823 -0.071 0.000 0.987 244 V HN 0.864 nan 8.190 nan 0.000 0.477 245 C N 9.162 128.331 119.300 -0.218 0.000 2.638 245 C HA 0.222 4.689 4.460 0.012 0.000 0.410 245 C C -1.606 173.463 174.990 0.132 0.000 1.404 245 C CA -1.084 57.877 59.018 -0.094 0.000 1.651 245 C CB -0.390 27.162 27.740 -0.314 0.000 2.495 245 C HN 0.758 nan 8.230 nan 0.000 0.606 246 P HA 0.292 nan 4.420 nan 0.000 0.270 246 P C 0.296 177.706 177.300 0.182 0.000 1.223 246 P CA 1.115 64.283 63.100 0.113 0.000 0.785 246 P CB 0.347 32.080 31.700 0.055 0.000 0.923 247 T N 0.000 114.608 114.554 0.089 0.000 3.816 247 T HA 0.000 4.357 4.350 0.012 0.000 0.228 247 T CA 0.000 62.119 62.100 0.032 0.000 1.349 247 T CB 0.000 68.893 68.868 0.042 0.000 0.612 247 T HN 0.000 nan 8.240 nan 0.000 0.658