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 3bg4_1_C DATA FIRST_RESID 149 DATA SEQUENCE ANTPDRLQQA SLPLLSNTNc KKYWGTKIKD AMIcAGASGV SScMGDSGGP DATA SEQUENCE LVCKKNGAWT LVGIVSWGSS TcSTSTPGVY ARVTALVNWV QQTLAAN 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 149 A HA 0.000 nan 4.320 nan 0.000 0.244 149 A C 0.000 177.583 177.584 -0.002 0.000 1.274 149 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 149 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 150 N N 1.075 119.774 118.700 -0.002 0.000 2.354 150 N HA 0.460 5.200 4.740 -0.000 0.000 0.287 150 N C -0.991 174.516 175.510 -0.004 0.000 1.016 150 N CA 0.105 53.154 53.050 -0.003 0.000 0.871 150 N CB 1.766 40.252 38.487 -0.003 0.000 1.299 150 N HN 0.390 nan 8.380 nan 0.000 0.482 151 T N 4.222 118.773 114.554 -0.004 0.000 2.933 151 T HA 0.077 4.427 4.350 -0.000 0.000 0.306 151 T C -1.972 172.725 174.700 -0.006 0.000 1.045 151 T CA -0.294 61.803 62.100 -0.006 0.000 1.143 151 T CB 0.249 69.114 68.868 -0.006 0.000 1.003 151 T HN 0.442 nan 8.240 nan 0.000 0.540 152 P HA 0.197 nan 4.420 nan 0.000 0.269 152 P C -0.056 177.239 177.300 -0.007 0.000 1.215 152 P CA -0.283 62.814 63.100 -0.006 0.000 0.780 152 P CB 0.806 32.502 31.700 -0.007 0.000 0.898 153 D N 0.099 120.495 120.400 -0.007 0.000 2.162 153 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 153 D C 0.733 177.027 176.300 -0.009 0.000 0.964 153 D CA 1.086 55.082 54.000 -0.007 0.000 0.847 153 D CB 0.033 40.830 40.800 -0.006 0.000 0.988 153 D HN 0.310 nan 8.370 nan 0.000 0.480 154 R N 0.797 121.291 120.500 -0.010 0.000 2.410 154 R HA 0.306 4.646 4.340 -0.000 0.000 0.288 154 R C -0.348 175.943 176.300 -0.015 0.000 1.051 154 R CA -0.954 55.138 56.100 -0.012 0.000 1.021 154 R CB 1.136 31.429 30.300 -0.011 0.000 1.032 154 R HN 0.052 nan 8.270 nan 0.000 0.481 155 L N 2.751 123.963 121.223 -0.019 0.000 2.490 155 L HA -0.047 4.293 4.340 -0.000 0.000 0.274 155 L C -0.316 176.538 176.870 -0.026 0.000 1.201 155 L CA 0.999 55.824 54.840 -0.024 0.000 0.869 155 L CB 0.475 42.516 42.059 -0.030 0.000 1.123 155 L HN 0.435 nan 8.230 nan 0.000 0.484 156 Q N 4.318 124.102 119.800 -0.027 0.000 2.301 156 Q HA 0.496 4.836 4.340 -0.000 0.000 0.267 156 Q C -1.146 174.832 176.000 -0.037 0.000 1.035 156 Q CA -0.578 55.209 55.803 -0.027 0.000 0.856 156 Q CB 2.051 30.778 28.738 -0.018 0.000 1.337 156 Q HN 0.764 nan 8.270 nan 0.000 0.450 157 Q N -0.785 118.992 119.800 -0.038 0.000 2.421 157 Q HA 0.921 5.261 4.340 -0.000 0.000 0.280 157 Q C -1.669 174.310 176.000 -0.035 0.000 1.085 157 Q CA -1.202 54.570 55.803 -0.052 0.000 0.807 157 Q CB 2.354 31.046 28.738 -0.078 0.000 1.405 157 Q HN 0.555 nan 8.270 nan 0.000 0.419 158 A N 1.035 123.835 122.820 -0.034 0.000 2.589 158 A HA 0.700 5.020 4.320 -0.000 0.000 0.296 158 A C -1.198 176.379 177.584 -0.012 0.000 1.062 158 A CA -0.705 51.323 52.037 -0.015 0.000 0.686 158 A CB 2.216 21.215 19.000 -0.002 0.000 1.282 158 A HN 0.595 nan 8.150 nan 0.000 0.404 159 S N 0.427 116.128 115.700 0.002 0.000 2.541 159 S HA 0.797 5.267 4.470 -0.000 0.000 0.283 159 S C -0.786 173.821 174.600 0.011 0.000 1.196 159 S CA -0.432 57.777 58.200 0.016 0.000 1.062 159 S CB 0.899 64.117 63.200 0.030 0.000 1.009 159 S HN 1.341 nan 8.310 nan 0.000 0.502 160 L N 0.280 121.508 121.223 0.008 0.000 2.653 160 L HA 0.691 5.031 4.340 -0.000 0.000 0.257 160 L C -3.002 173.861 176.870 -0.011 0.000 0.969 160 L CA -1.834 53.004 54.840 -0.002 0.000 0.869 160 L CB -0.395 41.659 42.059 -0.008 0.000 1.439 160 L HN 0.363 nan 8.230 nan 0.000 0.414 161 P HA 0.545 nan 4.420 nan 0.000 0.286 161 P C -0.825 176.459 177.300 -0.026 0.000 1.261 161 P CA -0.463 62.631 63.100 -0.011 0.000 0.821 161 P CB 1.546 33.248 31.700 0.002 0.000 1.013 162 L N 1.648 122.853 121.223 -0.031 0.000 2.439 162 L HA 0.411 4.751 4.340 -0.000 0.000 0.261 162 L C 0.586 177.454 176.870 -0.004 0.000 1.153 162 L CA -0.749 54.067 54.840 -0.041 0.000 0.808 162 L CB 0.182 42.214 42.059 -0.044 0.000 1.126 162 L HN 0.221 nan 8.230 nan 0.000 0.460 163 L N 0.292 121.523 121.223 0.013 0.000 2.323 163 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 163 L C 0.063 176.959 176.870 0.043 0.000 1.012 163 L CA -0.728 54.138 54.840 0.044 0.000 0.820 163 L CB 2.105 44.215 42.059 0.086 0.000 1.334 163 L HN 0.675 nan 8.230 nan 0.000 0.427 164 S N -0.653 115.074 115.700 0.045 0.000 2.603 164 S HA 0.172 4.642 4.470 -0.000 0.000 0.268 164 S C 0.585 175.221 174.600 0.061 0.000 1.317 164 S CA -0.572 57.653 58.200 0.042 0.000 1.012 164 S CB 1.059 64.278 63.200 0.032 0.000 0.926 164 S HN 0.706 nan 8.310 nan 0.000 0.539 165 N N 0.881 119.618 118.700 0.061 0.000 2.149 165 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 165 N C 1.403 176.961 175.510 0.080 0.000 1.019 165 N CA 1.611 54.710 53.050 0.080 0.000 0.857 165 N CB -0.347 38.184 38.487 0.074 0.000 0.997 165 N HN 0.684 nan 8.380 nan 0.000 0.426 166 T N 0.519 115.106 114.554 0.055 0.000 2.684 166 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 166 T C 1.580 176.298 174.700 0.031 0.000 1.036 166 T CA 1.110 63.234 62.100 0.040 0.000 1.148 166 T CB -0.445 68.437 68.868 0.024 0.000 0.863 166 T HN 0.385 nan 8.240 nan 0.000 0.436 167 N N -0.304 118.417 118.700 0.035 0.000 2.084 167 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 167 N C 2.269 177.809 175.510 0.050 0.000 1.030 167 N CA 1.327 54.392 53.050 0.024 0.000 0.849 167 N CB -0.311 38.205 38.487 0.048 0.000 1.012 167 N HN 0.361 nan 8.380 nan 0.000 0.423 168 c N 1.649 120.328 118.600 0.131 0.000 2.403 168 c HA -0.073 4.497 4.570 -0.000 0.000 0.277 168 c C 2.259 176.475 174.090 0.210 0.000 1.248 168 c CA 0.945 57.417 56.329 0.239 0.000 1.762 168 c CB -1.095 41.559 42.510 0.241 0.000 2.014 168 c HN 0.448 nan 8.230 nan 0.000 0.486 169 K N 0.424 120.903 120.400 0.132 0.000 2.360 169 K HA -0.203 4.117 4.320 -0.000 0.000 0.201 169 K C 2.166 178.760 176.600 -0.010 0.000 1.046 169 K CA 1.177 57.531 56.287 0.111 0.000 0.940 169 K CB -0.273 32.273 32.500 0.077 0.000 0.748 169 K HN 0.611 nan 8.250 nan 0.000 0.465 170 K N 0.577 120.888 120.400 -0.148 0.000 2.103 170 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 170 K C 1.233 177.533 176.600 -0.499 0.000 1.048 170 K CA 1.638 57.698 56.287 -0.378 0.000 0.930 170 K CB 0.011 32.135 32.500 -0.627 0.000 0.716 170 K HN 0.214 nan 8.250 nan 0.000 0.444 171 Y N -2.305 117.837 120.300 -0.264 0.000 2.500 171 Y HA 0.063 4.613 4.550 -0.000 0.000 0.284 171 Y C 1.091 176.572 175.900 -0.698 0.000 1.118 171 Y CA 0.172 57.906 58.100 -0.610 0.000 1.241 171 Y CB 0.065 37.953 38.460 -0.953 0.000 1.171 171 Y HN 0.071 nan 8.280 nan 0.000 0.540 172 W N 0.264 121.717 121.300 0.254 0.000 2.991 172 W HA 0.483 5.143 4.660 0.000 0.000 0.391 172 W C 1.402 178.027 176.519 0.177 0.000 1.054 172 W CA 0.169 57.664 57.345 0.251 0.000 1.856 172 W CB 0.099 29.779 29.460 0.368 0.000 1.132 172 W HN 0.191 nan 8.180 nan 0.000 0.601 173 G N 1.805 110.753 108.800 0.247 0.000 2.627 173 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.312 173 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.312 173 G C 1.066 176.075 174.900 0.181 0.000 1.299 173 G CA 1.714 46.913 45.100 0.166 0.000 0.989 173 G HN 0.318 nan 8.290 nan 0.000 0.547 174 T N -1.346 113.290 114.554 0.135 0.000 3.160 174 T HA 0.216 4.566 4.350 -0.000 0.000 0.257 174 T C 1.681 176.456 174.700 0.125 0.000 1.147 174 T CA 1.590 63.757 62.100 0.111 0.000 1.064 174 T CB 0.027 68.936 68.868 0.068 0.000 0.949 174 T HN 0.618 nan 8.240 nan 0.000 0.526 175 K N 0.564 121.073 120.400 0.181 0.000 2.525 175 K HA 0.174 4.494 4.320 -0.000 0.000 0.192 175 K C 0.025 176.785 176.600 0.266 0.000 1.029 175 K CA 0.145 56.523 56.287 0.152 0.000 1.029 175 K CB 0.122 32.688 32.500 0.110 0.000 0.814 175 K HN 0.383 nan 8.250 nan 0.000 0.503 176 I N 2.851 123.592 120.570 0.285 0.000 2.291 176 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 176 I C 0.138 176.359 176.117 0.173 0.000 1.050 176 I CA -0.344 61.121 61.300 0.274 0.000 1.245 176 I CB 0.544 38.704 38.000 0.267 0.000 1.405 176 I HN -0.106 nan 8.210 nan 0.000 0.478 177 K N 4.579 125.072 120.400 0.155 0.000 2.109 177 K HA 0.276 4.596 4.320 -0.000 0.000 0.243 177 K C 0.773 177.426 176.600 0.088 0.000 1.006 177 K CA -0.670 55.678 56.287 0.101 0.000 0.917 177 K CB 1.233 33.780 32.500 0.079 0.000 1.081 177 K HN 0.339 nan 8.250 nan 0.000 0.468 178 D N 0.731 121.170 120.400 0.065 0.000 2.263 178 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 178 D C 0.836 177.169 176.300 0.054 0.000 0.971 178 D CA 0.960 54.993 54.000 0.055 0.000 0.867 178 D CB 0.239 41.065 40.800 0.043 0.000 0.929 178 D HN 0.528 nan 8.370 nan 0.000 0.492 179 A N 0.091 122.943 122.820 0.054 0.000 2.359 179 A HA 0.221 4.541 4.320 -0.000 0.000 0.240 179 A C 0.707 178.329 177.584 0.064 0.000 1.306 179 A CA 0.017 52.084 52.037 0.049 0.000 0.898 179 A CB -0.220 18.798 19.000 0.030 0.000 0.956 179 A HN 0.077 nan 8.150 nan 0.000 0.497 180 M N -0.947 118.699 119.600 0.077 0.000 2.690 180 M HA 0.662 5.142 4.480 -0.000 0.000 0.302 180 M C -0.857 175.485 176.300 0.070 0.000 1.234 180 M CA -0.518 54.832 55.300 0.083 0.000 0.853 180 M CB 2.471 35.140 32.600 0.114 0.000 1.748 180 M HN 0.167 nan 8.290 nan 0.000 0.469 181 I N 0.323 120.934 120.570 0.068 0.000 2.752 181 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 181 I C -1.607 174.557 176.117 0.077 0.000 1.219 181 I CA -0.457 60.876 61.300 0.054 0.000 1.030 181 I CB 1.543 39.555 38.000 0.020 0.000 1.259 181 I HN 0.824 nan 8.210 nan 0.000 0.423 182 c N 5.581 124.217 118.600 0.060 0.000 2.399 182 c HA 1.034 5.604 4.570 -0.000 0.000 0.348 182 c C 0.198 174.297 174.090 0.014 0.000 1.183 182 c CA -0.320 56.064 56.329 0.091 0.000 2.023 182 c CB 0.787 43.369 42.510 0.120 0.000 2.361 182 c HN 0.880 nan 8.230 nan 0.000 0.521 183 A N 0.755 123.598 122.820 0.037 0.000 2.604 183 A HA 0.938 5.258 4.320 -0.000 0.000 0.295 183 A C -0.146 177.458 177.584 0.032 0.000 1.067 183 A CA 0.431 52.443 52.037 -0.042 0.000 0.683 183 A CB 0.880 19.730 19.000 -0.249 0.000 1.281 183 A HN 2.616 nan 8.150 nan 0.000 0.407 184 G N -0.165 108.637 108.800 0.003 0.000 2.460 184 G HA2 0.517 4.477 3.960 -0.000 0.000 0.207 184 G HA3 0.517 4.477 3.960 -0.000 0.000 0.207 184 G C 0.840 175.722 174.900 -0.030 0.000 1.170 184 G CA 1.546 46.647 45.100 0.002 0.000 1.151 184 G HN 2.641 nan 8.290 nan 0.000 0.575 185 A N -1.870 120.906 122.820 -0.073 0.000 2.826 185 A HA 0.098 4.418 4.320 -0.000 0.000 0.274 185 A C 1.443 178.999 177.584 -0.047 0.000 1.443 185 A CA 2.659 54.620 52.037 -0.127 0.000 0.833 185 A CB -2.182 16.681 19.000 -0.230 0.000 1.023 185 A HN 2.599 nan 8.150 nan 0.000 0.600 186 S N -2.261 113.425 115.700 -0.024 0.000 2.741 186 S HA 0.516 4.986 4.470 -0.000 0.000 0.247 186 S C 1.508 176.106 174.600 -0.004 0.000 1.050 186 S CA 0.865 59.062 58.200 -0.006 0.000 1.025 186 S CB 0.216 63.417 63.200 0.001 0.000 0.897 186 S HN 2.412 nan 8.310 nan 0.000 0.508 187 G N 0.102 108.897 108.800 -0.009 0.000 2.131 187 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.223 187 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.223 187 G C -0.192 174.707 174.900 -0.001 0.000 0.990 187 G CA -0.014 45.084 45.100 -0.004 0.000 0.671 187 G HN 0.825 nan 8.290 nan 0.000 0.521 188 V N -0.488 119.425 119.914 -0.002 0.000 2.971 188 V HA 0.914 5.034 4.120 -0.000 0.000 0.309 188 V C -0.151 175.949 176.094 0.009 0.000 1.130 188 V CA 0.044 62.347 62.300 0.005 0.000 0.964 188 V CB 2.178 34.006 31.823 0.009 0.000 1.029 188 V HN 0.979 nan 8.190 nan 0.000 0.427 189 S N 1.661 117.370 115.700 0.014 0.000 2.547 189 S HA 0.590 5.060 4.470 -0.000 0.000 0.270 189 S C -0.872 173.737 174.600 0.014 0.000 1.150 189 S CA -0.422 57.789 58.200 0.018 0.000 0.850 189 S CB 2.096 65.303 63.200 0.011 0.000 1.118 189 S HN 0.722 nan 8.310 nan 0.000 0.461 190 S N 1.943 117.646 115.700 0.005 0.000 2.565 190 S HA 0.577 5.047 4.470 -0.000 0.000 0.274 190 S C -0.258 174.322 174.600 -0.033 0.000 1.309 190 S CA -0.400 57.786 58.200 -0.022 0.000 1.043 190 S CB 0.701 63.849 63.200 -0.086 0.000 0.939 190 S HN 0.750 nan 8.310 nan 0.000 0.504 191 c N 3.019 121.604 118.600 -0.026 0.000 2.913 191 c HA 0.570 5.140 4.570 -0.000 0.000 0.322 191 c C -0.361 173.715 174.090 -0.024 0.000 1.292 191 c CA -1.060 55.257 56.329 -0.020 0.000 1.649 191 c CB 0.829 43.334 42.510 -0.008 0.000 2.139 191 c HN 0.883 nan 8.230 nan 0.000 0.475 192 M N 2.759 122.348 119.600 -0.017 0.000 2.366 192 M HA 0.259 4.739 4.480 -0.000 0.000 0.414 192 M C 1.229 177.519 176.300 -0.017 0.000 1.578 192 M CA 1.795 57.085 55.300 -0.017 0.000 0.892 192 M CB -0.861 31.733 32.600 -0.010 0.000 2.082 192 M HN 1.077 nan 8.290 nan 0.000 0.498 193 G N 1.851 110.639 108.800 -0.020 0.000 2.284 193 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.201 193 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.201 193 G C 0.695 175.584 174.900 -0.019 0.000 0.998 193 G CA 0.015 45.105 45.100 -0.017 0.000 0.651 193 G HN 0.590 nan 8.290 nan 0.000 0.489 194 D N 1.349 121.733 120.400 -0.027 0.000 2.333 194 D HA 0.150 4.790 4.640 -0.000 0.000 0.208 194 D C 1.874 178.152 176.300 -0.037 0.000 0.984 194 D CA 1.014 54.998 54.000 -0.028 0.000 0.873 194 D CB 0.085 40.867 40.800 -0.030 0.000 0.935 194 D HN 0.672 nan 8.370 nan 0.000 0.521 195 S N -0.607 115.063 115.700 -0.050 0.000 2.558 195 S HA 0.296 4.766 4.470 -0.000 0.000 0.291 195 S C 1.530 176.115 174.600 -0.026 0.000 1.306 195 S CA 0.263 58.429 58.200 -0.056 0.000 1.056 195 S CB 1.286 64.456 63.200 -0.049 0.000 0.836 195 S HN 0.384 nan 8.310 nan 0.000 0.504 196 G N 1.971 110.761 108.800 -0.017 0.000 2.253 196 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.251 196 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.251 196 G C 0.604 175.516 174.900 0.021 0.000 0.998 196 G CA 0.125 45.230 45.100 0.008 0.000 0.621 196 G HN 1.485 nan 8.290 nan 0.000 0.524 197 G N 1.091 109.900 108.800 0.014 0.000 2.699 197 G HA2 0.517 4.477 3.960 -0.000 0.000 0.246 197 G HA3 0.517 4.477 3.960 -0.000 0.000 0.246 197 G C -1.745 173.193 174.900 0.062 0.000 1.219 197 G CA 0.119 45.236 45.100 0.028 0.000 0.866 197 G HN 0.451 nan 8.290 nan 0.000 0.572 198 P HA 0.389 nan 4.420 nan 0.000 0.285 198 P C -1.205 176.138 177.300 0.072 0.000 1.269 198 P CA -0.708 62.430 63.100 0.062 0.000 0.844 198 P CB 2.176 33.891 31.700 0.024 0.000 1.094 199 L N 3.430 124.686 121.223 0.055 0.000 2.442 199 L HA 0.343 4.683 4.340 -0.000 0.000 0.261 199 L C -0.765 176.108 176.870 0.004 0.000 1.000 199 L CA -0.834 53.988 54.840 -0.030 0.000 0.882 199 L CB 0.950 42.876 42.059 -0.222 0.000 1.207 199 L HN 0.183 nan 8.230 nan 0.000 0.443 200 V N 1.278 121.222 119.914 0.051 0.000 2.630 200 V HA 0.858 4.978 4.120 -0.000 0.000 0.305 200 V C -0.132 176.166 176.094 0.341 0.000 1.046 200 V CA -0.528 61.886 62.300 0.189 0.000 0.934 200 V CB 1.196 33.159 31.823 0.232 0.000 1.003 200 V HN 0.801 nan 8.190 nan 0.000 0.451 201 C N 2.758 122.235 119.300 0.294 0.000 2.994 201 C HA 0.628 5.088 4.460 -0.000 0.000 0.304 201 C C -0.065 174.910 174.990 -0.026 0.000 1.273 201 C CA -1.092 58.026 59.018 0.167 0.000 1.537 201 C CB 1.773 29.539 27.740 0.043 0.000 2.001 201 C HN 1.003 nan 8.230 nan 0.000 0.471 202 K N 1.376 121.592 120.400 -0.306 0.000 2.174 202 K HA 0.490 4.810 4.320 -0.000 0.000 0.275 202 K C -0.430 176.036 176.600 -0.223 0.000 1.015 202 K CA -0.073 55.951 56.287 -0.439 0.000 0.933 202 K CB 0.865 32.983 32.500 -0.637 0.000 1.025 202 K HN 0.664 nan 8.250 nan 0.000 0.463 203 K N 2.714 123.005 120.400 -0.181 0.000 2.565 203 K HA 0.078 4.398 4.320 -0.000 0.000 0.249 203 K C -1.145 175.391 176.600 -0.108 0.000 0.958 203 K CA -0.759 55.463 56.287 -0.109 0.000 0.806 203 K CB 0.795 33.258 32.500 -0.062 0.000 1.194 203 K HN 0.689 nan 8.250 nan 0.000 0.434 204 N N 3.468 122.110 118.700 -0.097 0.000 2.843 204 N HA -0.259 4.481 4.740 -0.000 0.000 0.303 204 N C 0.715 176.171 175.510 -0.091 0.000 1.092 204 N CA 1.748 54.748 53.050 -0.084 0.000 0.802 204 N CB -1.443 37.010 38.487 -0.055 0.000 0.984 204 N HN 1.073 nan 8.380 nan 0.000 0.595 205 G N -0.988 107.735 108.800 -0.129 0.000 2.347 205 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.247 205 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.247 205 G C 0.240 175.034 174.900 -0.177 0.000 1.037 205 G CA 0.699 45.717 45.100 -0.136 0.000 0.622 205 G HN 1.710 nan 8.290 nan 0.000 0.521 206 A N -0.527 122.197 122.820 -0.161 0.000 2.337 206 A HA 0.651 4.971 4.320 -0.000 0.000 0.329 206 A C -0.417 177.076 177.584 -0.151 0.000 1.146 206 A CA -0.556 51.411 52.037 -0.117 0.000 0.800 206 A CB 0.647 19.638 19.000 -0.015 0.000 1.220 206 A HN 0.630 nan 8.150 nan 0.000 0.472 207 W N 1.903 123.200 121.300 -0.004 0.000 2.446 207 W HA 0.407 5.067 4.660 -0.000 0.000 0.316 207 W C 0.092 176.609 176.519 -0.004 0.000 1.376 207 W CA 0.491 57.833 57.345 -0.006 0.000 1.300 207 W CB 0.940 30.397 29.460 -0.005 0.000 1.351 207 W HN 0.583 nan 8.180 nan 0.000 0.530 208 T N 4.389 119.056 114.554 0.188 0.000 2.859 208 T HA 0.289 4.639 4.350 -0.000 0.000 0.281 208 T C -0.687 174.084 174.700 0.119 0.000 1.005 208 T CA -0.888 61.282 62.100 0.116 0.000 1.025 208 T CB 1.368 70.269 68.868 0.054 0.000 0.977 208 T HN 0.166 nan 8.240 nan 0.000 0.458 209 L N 4.615 125.893 121.223 0.093 0.000 2.536 209 L HA 0.211 4.551 4.340 -0.000 0.000 0.282 209 L C 0.872 177.779 176.870 0.060 0.000 1.147 209 L CA 0.454 55.340 54.840 0.078 0.000 0.936 209 L CB -0.231 41.871 42.059 0.072 0.000 1.279 209 L HN 0.599 nan 8.230 nan 0.000 0.461 210 V N 4.088 124.029 119.914 0.045 0.000 2.725 210 V HA 0.350 4.470 4.120 -0.000 0.000 0.247 210 V C 1.163 177.267 176.094 0.016 0.000 1.058 210 V CA 0.959 63.272 62.300 0.021 0.000 1.080 210 V CB -0.281 31.538 31.823 -0.006 0.000 0.713 210 V HN 0.837 nan 8.190 nan 0.000 0.465 211 G N -0.750 108.061 108.800 0.018 0.000 2.690 211 G HA2 0.709 4.669 3.960 -0.000 0.000 0.291 211 G HA3 0.709 4.669 3.960 -0.000 0.000 0.291 211 G C -1.615 173.382 174.900 0.162 0.000 1.403 211 G CA -0.560 44.585 45.100 0.076 0.000 0.864 211 G HN 0.039 nan 8.290 nan 0.000 0.480 212 I N 1.084 121.786 120.570 0.220 0.000 2.447 212 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 212 I C 0.108 176.301 176.117 0.126 0.000 1.023 212 I CA -1.004 60.392 61.300 0.161 0.000 1.083 212 I CB 2.192 40.246 38.000 0.090 0.000 1.245 212 I HN 0.161 nan 8.210 nan 0.000 0.434 213 V N 5.142 125.089 119.914 0.056 0.000 2.625 213 V HA -0.093 4.027 4.120 -0.000 0.000 0.305 213 V C 0.910 176.855 176.094 -0.248 0.000 1.055 213 V CA 0.911 63.034 62.300 -0.296 0.000 1.209 213 V CB 0.695 32.399 31.823 -0.200 0.000 0.877 213 V HN 0.991 nan 8.190 nan 0.000 0.489 214 S N 5.059 120.529 115.700 -0.384 0.000 3.393 214 S HA 0.369 4.839 4.470 -0.000 0.000 0.209 214 S C -0.103 174.457 174.600 -0.068 0.000 0.897 214 S CA 0.016 58.123 58.200 -0.155 0.000 0.825 214 S CB 0.591 63.748 63.200 -0.072 0.000 0.898 214 S HN 0.879 nan 8.310 nan 0.000 0.615 215 W N 0.119 121.232 121.300 -0.312 0.000 3.042 215 W HA 0.680 5.340 4.660 -0.000 0.000 0.342 215 W C -0.260 176.035 176.519 -0.373 0.000 1.240 215 W CA -0.519 56.642 57.345 -0.306 0.000 1.166 215 W CB 0.369 29.654 29.460 -0.291 0.000 1.469 215 W HN 0.634 nan 8.180 nan 0.000 0.579 216 G N 0.163 108.914 108.800 -0.081 0.000 2.428 216 G HA2 0.330 4.290 3.960 -0.000 0.000 0.305 216 G HA3 0.330 4.290 3.960 -0.000 0.000 0.305 216 G C -1.145 173.736 174.900 -0.030 0.000 1.260 216 G CA -0.368 44.581 45.100 -0.253 0.000 0.853 216 G HN 0.757 nan 8.290 nan 0.000 0.480 217 S N -0.371 115.439 115.700 0.184 0.000 2.573 217 S HA 0.213 4.683 4.470 -0.000 0.000 0.297 217 S C 1.942 176.631 174.600 0.149 0.000 1.280 217 S CA 0.956 59.343 58.200 0.312 0.000 1.061 217 S CB 0.562 63.931 63.200 0.282 0.000 0.812 217 S HN 1.874 nan 8.310 nan 0.000 0.500 218 S N 2.641 118.428 115.700 0.146 0.000 2.515 218 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 218 S C 1.408 176.046 174.600 0.063 0.000 0.987 218 S CA 1.002 59.251 58.200 0.081 0.000 0.936 218 S CB -0.619 62.626 63.200 0.074 0.000 0.766 218 S HN 0.961 nan 8.310 nan 0.000 0.528 219 T N -3.042 111.557 114.554 0.076 0.000 3.054 219 T HA 0.272 4.622 4.350 -0.000 0.000 0.255 219 T C 0.620 175.346 174.700 0.043 0.000 1.035 219 T CA 0.236 62.367 62.100 0.052 0.000 0.941 219 T CB -1.140 67.759 68.868 0.051 0.000 1.026 219 T HN 0.500 nan 8.240 nan 0.000 0.533 220 c N 2.034 120.665 118.600 0.051 0.000 4.424 220 c HA -0.131 4.439 4.570 -0.000 0.000 0.304 220 c C 0.855 174.965 174.090 0.034 0.000 1.344 220 c CA 0.146 56.496 56.329 0.035 0.000 2.033 220 c CB -3.298 39.222 42.510 0.017 0.000 1.264 220 c HN 0.858 nan 8.230 nan 0.000 0.750 221 S N 0.829 116.560 115.700 0.050 0.000 2.525 221 S HA 0.312 4.782 4.470 -0.000 0.000 0.285 221 S C 1.489 176.092 174.600 0.004 0.000 1.283 221 S CA 0.662 58.880 58.200 0.030 0.000 1.072 221 S CB 0.740 63.962 63.200 0.037 0.000 0.867 221 S HN 0.920 nan 8.310 nan 0.000 0.492 222 T N 2.000 116.551 114.554 -0.005 0.000 3.148 222 T HA 0.086 4.436 4.350 -0.000 0.000 0.253 222 T C 1.186 175.863 174.700 -0.038 0.000 1.134 222 T CA 0.496 62.587 62.100 -0.015 0.000 1.051 222 T CB -0.020 68.844 68.868 -0.006 0.000 0.959 222 T HN 0.430 nan 8.240 nan 0.000 0.525 223 S N 1.372 117.040 115.700 -0.053 0.000 2.539 223 S HA 0.206 4.676 4.470 -0.000 0.000 0.221 223 S C 0.773 175.246 174.600 -0.212 0.000 0.987 223 S CA -0.201 57.953 58.200 -0.077 0.000 0.929 223 S CB 0.357 63.540 63.200 -0.028 0.000 0.832 223 S HN 0.861 nan 8.310 nan 0.000 0.492 224 T N 1.165 115.566 114.554 -0.256 0.000 2.887 224 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 224 T C -3.381 171.134 174.700 -0.309 0.000 1.021 224 T CA -2.448 59.343 62.100 -0.515 0.000 1.000 224 T CB 2.323 71.024 68.868 -0.278 0.000 1.034 224 T HN -0.181 nan 8.240 nan 0.000 0.467 225 P HA 0.433 nan 4.420 nan 0.000 0.284 225 P C 0.140 177.519 177.300 0.132 0.000 1.258 225 P CA -0.187 62.880 63.100 -0.056 0.000 0.824 225 P CB 1.145 32.817 31.700 -0.046 0.000 1.038 226 G N 0.593 109.438 108.800 0.076 0.000 2.451 226 G HA2 0.497 4.457 3.960 -0.000 0.000 0.303 226 G HA3 0.497 4.457 3.960 -0.000 0.000 0.303 226 G C -0.780 174.000 174.900 -0.200 0.000 1.166 226 G CA -0.533 44.506 45.100 -0.101 0.000 0.884 226 G HN 0.351 nan 8.290 nan 0.000 0.514 227 V N 0.634 120.105 119.914 -0.738 0.000 2.581 227 V HA 0.539 4.659 4.120 -0.000 0.000 0.303 227 V C -0.992 174.682 176.094 -0.701 0.000 1.041 227 V CA -0.610 61.225 62.300 -0.775 0.000 0.907 227 V CB 1.140 31.905 31.823 -1.765 0.000 0.994 227 V HN 0.614 nan 8.190 nan 0.000 0.442 228 Y N 0.992 121.106 120.300 -0.311 0.000 2.570 228 Y HA 0.738 5.288 4.550 -0.000 0.000 0.345 228 Y C 0.415 176.261 175.900 -0.089 0.000 1.014 228 Y CA -1.176 56.825 58.100 -0.164 0.000 1.063 228 Y CB 1.710 40.110 38.460 -0.100 0.000 1.272 228 Y HN 0.704 nan 8.280 nan 0.000 0.477 229 A N 2.046 124.929 122.820 0.106 0.000 2.404 229 A HA 0.342 4.662 4.320 -0.000 0.000 0.273 229 A C 0.293 177.933 177.584 0.092 0.000 1.144 229 A CA -0.572 51.513 52.037 0.080 0.000 0.806 229 A CB -0.079 18.954 19.000 0.055 0.000 1.080 229 A HN 0.777 nan 8.150 nan 0.000 0.509 230 R N 3.676 124.219 120.500 0.073 0.000 2.387 230 R HA 0.210 4.550 4.340 -0.000 0.000 0.321 230 R C 0.484 176.821 176.300 0.061 0.000 1.174 230 R CA -0.261 55.876 56.100 0.062 0.000 1.002 230 R CB -0.048 30.284 30.300 0.053 0.000 1.028 230 R HN 0.586 nan 8.270 nan 0.000 0.482 231 V N 3.116 123.070 119.914 0.066 0.000 2.380 231 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 231 V C 2.468 178.605 176.094 0.071 0.000 1.063 231 V CA 2.458 64.803 62.300 0.075 0.000 1.055 231 V CB -0.770 31.097 31.823 0.074 0.000 0.657 231 V HN 0.929 nan 8.190 nan 0.000 0.455 232 T N -1.120 113.468 114.554 0.056 0.000 2.881 232 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 232 T C 1.699 176.433 174.700 0.057 0.000 1.068 232 T CA 1.465 63.595 62.100 0.051 0.000 1.131 232 T CB -0.372 68.519 68.868 0.037 0.000 0.871 232 T HN 0.510 nan 8.240 nan 0.000 0.479 233 A N 0.242 123.097 122.820 0.058 0.000 2.208 233 A HA 0.450 4.770 4.320 -0.000 0.000 0.209 233 A C 1.914 179.543 177.584 0.075 0.000 1.161 233 A CA 0.302 52.373 52.037 0.058 0.000 0.782 233 A CB -0.190 18.838 19.000 0.047 0.000 0.816 233 A HN 0.458 nan 8.150 nan 0.000 0.477 234 L N -1.809 119.471 121.223 0.095 0.000 2.672 234 L HA 0.134 4.474 4.340 -0.000 0.000 0.236 234 L C 2.154 179.152 176.870 0.213 0.000 1.092 234 L CA 0.712 55.641 54.840 0.148 0.000 0.887 234 L CB -0.680 41.453 42.059 0.124 0.000 1.168 234 L HN 0.214 nan 8.230 nan 0.000 0.502 235 V N 1.198 121.199 119.914 0.144 0.000 2.453 235 V HA -0.343 3.777 4.120 -0.000 0.000 0.252 235 V C 2.325 178.484 176.094 0.110 0.000 1.068 235 V CA 2.465 64.836 62.300 0.119 0.000 1.070 235 V CB -0.213 31.655 31.823 0.076 0.000 0.664 235 V HN 0.607 nan 8.190 nan 0.000 0.461 236 N N -0.885 117.886 118.700 0.118 0.000 2.084 236 N HA -0.274 4.466 4.740 -0.000 0.000 0.190 236 N C 1.608 177.189 175.510 0.118 0.000 1.030 236 N CA 2.416 55.524 53.050 0.097 0.000 0.849 236 N CB -0.618 37.928 38.487 0.098 0.000 1.012 236 N HN 0.733 nan 8.380 nan 0.000 0.423 237 W N 0.538 121.847 121.300 0.015 0.000 2.358 237 W HA -0.112 4.548 4.660 0.000 0.000 0.303 237 W C 1.919 178.446 176.519 0.013 0.000 1.208 237 W CA 1.366 58.719 57.345 0.014 0.000 1.274 237 W CB -0.573 28.896 29.460 0.015 0.000 1.138 237 W HN -0.074 nan 8.180 nan 0.000 0.515 238 V N 0.818 120.749 119.914 0.028 0.000 2.255 238 V HA -0.366 3.754 4.120 -0.000 0.000 0.247 238 V C 2.419 178.376 176.094 -0.229 0.000 1.051 238 V CA 2.403 64.599 62.300 -0.174 0.000 1.018 238 V CB -1.232 30.622 31.823 0.053 0.000 0.641 238 V HN 0.156 nan 8.190 nan 0.000 0.445 239 Q N -0.148 119.587 119.800 -0.108 0.000 2.061 239 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 239 Q C 2.316 178.232 176.000 -0.139 0.000 0.984 239 Q CA 1.961 57.708 55.803 -0.093 0.000 0.846 239 Q CB -0.442 28.273 28.738 -0.039 0.000 0.902 239 Q HN 0.689 nan 8.270 nan 0.000 0.421 240 Q N -1.097 118.602 119.800 -0.167 0.000 2.061 240 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 240 Q C 2.053 177.906 176.000 -0.246 0.000 0.984 240 Q CA 1.839 57.538 55.803 -0.173 0.000 0.846 240 Q CB -0.216 28.430 28.738 -0.152 0.000 0.902 240 Q HN 0.413 nan 8.270 nan 0.000 0.421 241 T N 1.807 116.103 114.554 -0.431 0.000 2.684 241 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 241 T C 1.894 176.439 174.700 -0.260 0.000 1.036 241 T CA 1.020 62.852 62.100 -0.447 0.000 1.148 241 T CB -0.252 68.144 68.868 -0.788 0.000 0.863 241 T HN 0.198 nan 8.240 nan 0.000 0.436 242 L N 0.574 121.665 121.223 -0.219 0.000 2.191 242 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 242 L C 2.921 179.732 176.870 -0.098 0.000 1.103 242 L CA 0.978 55.739 54.840 -0.132 0.000 0.769 242 L CB -0.628 41.370 42.059 -0.101 0.000 0.908 242 L HN 0.259 nan 8.230 nan 0.000 0.438 243 A N -0.041 122.718 122.820 -0.102 0.000 1.935 243 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 243 A C 2.422 179.966 177.584 -0.066 0.000 1.178 243 A CA 1.052 53.046 52.037 -0.072 0.000 0.640 243 A CB -0.404 18.558 19.000 -0.064 0.000 0.825 243 A HN 0.320 nan 8.150 nan 0.000 0.447 244 A N -0.500 122.270 122.820 -0.083 0.000 2.209 244 A HA 0.107 4.427 4.320 -0.000 0.000 0.212 244 A C 0.829 178.379 177.584 -0.056 0.000 1.158 244 A CA 0.404 52.402 52.037 -0.066 0.000 0.742 244 A CB -0.255 18.700 19.000 -0.075 0.000 0.790 244 A HN 0.529 nan 8.150 nan 0.000 0.472 245 N N 0.000 118.662 118.700 -0.063 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 245 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667