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 2vv8_1_B DATA FIRST_RESID 152 DATA SEQUENCE IPDAMIVIDG HGIIQLFSTA AERLFGWSEL EAIGQNVNIL MPEPDRSRHD DATA SEQUENCE SYISRYRTTS DPHIIGIGRI VTGKRRDGTT FPMHLSIGEM QSGGEPYFTG DATA SEQUENCE FVRDLTE 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 152 I HA 0.000 nan 4.170 nan 0.000 0.288 152 I C 0.000 175.985 176.117 -0.220 0.000 1.063 152 I CA 0.000 61.207 61.300 -0.156 0.000 1.566 152 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 153 P HA 0.294 nan 4.420 nan 0.000 0.274 153 P C 0.083 177.227 177.300 -0.260 0.000 1.237 153 P CA 0.044 63.049 63.100 -0.159 0.000 0.793 153 P CB 0.412 32.095 31.700 -0.028 0.000 0.977 154 D N -0.489 119.817 120.400 -0.157 0.000 2.347 154 D HA 0.033 4.673 4.640 -0.000 0.000 0.213 154 D C 0.361 176.589 176.300 -0.120 0.000 0.985 154 D CA 0.159 54.067 54.000 -0.153 0.000 0.879 154 D CB -0.540 40.200 40.800 -0.101 0.000 0.919 154 D HN 0.338 nan 8.370 nan 0.000 0.526 155 A N 0.700 123.475 122.820 -0.074 0.000 2.309 155 A HA 0.549 4.869 4.320 -0.000 0.000 0.290 155 A C -0.247 177.352 177.584 0.026 0.000 1.206 155 A CA -0.518 51.502 52.037 -0.027 0.000 0.850 155 A CB 0.140 19.156 19.000 0.028 0.000 1.118 155 A HN 0.297 nan 8.150 nan 0.000 0.523 156 M N 3.545 123.148 119.600 0.006 0.000 2.393 156 M HA 0.705 5.184 4.480 -0.000 0.000 0.299 156 M C -1.893 174.439 176.300 0.054 0.000 1.103 156 M CA -0.535 54.840 55.300 0.124 0.000 0.910 156 M CB 1.520 34.225 32.600 0.176 0.000 1.659 156 M HN 0.589 nan 8.290 nan 0.000 0.445 157 I N 4.103 124.751 120.570 0.130 0.000 2.582 157 I HA 0.563 4.732 4.170 -0.000 0.000 0.292 157 I C -1.172 175.051 176.117 0.177 0.000 1.066 157 I CA -1.025 60.368 61.300 0.155 0.000 1.053 157 I CB 2.346 40.442 38.000 0.161 0.000 1.241 157 I HN 0.359 nan 8.210 nan 0.000 0.421 158 V N 6.196 126.223 119.914 0.188 0.000 2.540 158 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 158 V C -0.161 176.060 176.094 0.211 0.000 1.035 158 V CA -0.587 61.824 62.300 0.186 0.000 0.873 158 V CB 1.986 33.895 31.823 0.144 0.000 0.992 158 V HN 0.598 nan 8.190 nan 0.000 0.428 159 I N 0.765 121.488 120.570 0.255 0.000 2.846 159 I HA 0.810 4.979 4.170 -0.000 0.000 0.307 159 I C -0.286 176.004 176.117 0.289 0.000 1.053 159 I CA -0.816 60.631 61.300 0.245 0.000 1.050 159 I CB 2.198 40.322 38.000 0.206 0.000 1.239 159 I HN 0.645 nan 8.210 nan 0.000 0.439 160 D N 2.816 123.317 120.400 0.168 0.000 2.478 160 D HA 0.226 4.866 4.640 -0.000 0.000 0.274 160 D C 1.163 177.443 176.300 -0.033 0.000 1.234 160 D CA -0.267 53.657 54.000 -0.125 0.000 1.069 160 D CB 0.419 41.141 40.800 -0.131 0.000 1.113 160 D HN 0.766 nan 8.370 nan 0.000 0.571 161 G N -2.298 106.368 108.800 -0.223 0.000 2.848 161 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.208 161 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.208 161 G C 0.615 175.254 174.900 -0.435 0.000 1.152 161 G CA 0.164 45.158 45.100 -0.177 0.000 0.789 161 G HN 0.535 nan 8.290 nan 0.000 0.531 162 H N -0.601 118.492 119.070 0.038 0.000 2.674 162 H HA 0.236 4.792 4.556 -0.000 0.000 0.274 162 H C 1.851 177.195 175.328 0.027 0.000 1.121 162 H CA 0.213 56.273 56.048 0.020 0.000 1.132 162 H CB 0.740 30.499 29.762 -0.006 0.000 1.606 162 H HN 0.353 nan 8.280 nan 0.000 0.558 163 G N 1.487 110.354 108.800 0.111 0.000 2.159 163 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.256 163 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.256 163 G C 0.128 175.067 174.900 0.065 0.000 0.977 163 G CA -0.141 45.020 45.100 0.103 0.000 0.652 163 G HN 0.196 nan 8.290 nan 0.000 0.531 164 I N 1.688 122.303 120.570 0.074 0.000 2.416 164 I HA 0.285 4.454 4.170 -0.000 0.000 0.288 164 I C 1.416 177.560 176.117 0.045 0.000 1.051 164 I CA -1.332 59.988 61.300 0.034 0.000 1.375 164 I CB 0.617 38.645 38.000 0.046 0.000 1.407 164 I HN 0.073 nan 8.210 nan 0.000 0.516 165 I N 6.953 127.512 120.570 -0.019 0.000 2.662 165 I HA -0.100 4.070 4.170 -0.000 0.000 0.285 165 I C 1.353 177.494 176.117 0.040 0.000 1.161 165 I CA 0.236 61.533 61.300 -0.006 0.000 1.415 165 I CB 0.462 38.376 38.000 -0.144 0.000 1.385 165 I HN 0.573 nan 8.210 nan 0.000 0.552 166 Q N 6.230 126.095 119.800 0.108 0.000 2.423 166 Q HA 0.392 4.732 4.340 -0.000 0.000 0.231 166 Q C -0.059 175.999 176.000 0.097 0.000 0.894 166 Q CA 0.692 56.562 55.803 0.112 0.000 0.938 166 Q CB 1.058 29.894 28.738 0.164 0.000 1.079 166 Q HN 0.580 nan 8.270 nan 0.000 0.552 167 L N -0.333 120.973 121.223 0.137 0.000 2.466 167 L HA 0.503 4.843 4.340 -0.000 0.000 0.258 167 L C -1.575 175.463 176.870 0.280 0.000 0.973 167 L CA -0.800 54.135 54.840 0.160 0.000 0.826 167 L CB 2.526 44.650 42.059 0.108 0.000 1.372 167 L HN -0.121 nan 8.230 nan 0.000 0.409 168 F N 1.832 121.814 119.950 0.053 0.000 2.915 168 F HA 0.328 4.854 4.527 -0.000 0.000 0.350 168 F C 0.255 176.105 175.800 0.084 0.000 1.248 168 F CA -0.611 57.430 58.000 0.067 0.000 1.084 168 F CB 1.692 40.724 39.000 0.054 0.000 1.391 168 F HN 0.464 nan 8.300 nan 0.000 0.548 169 S N 1.972 117.624 115.700 -0.081 0.000 2.589 169 S HA 0.156 4.625 4.470 -0.000 0.000 0.265 169 S C 1.419 175.988 174.600 -0.051 0.000 1.342 169 S CA 0.203 58.378 58.200 -0.042 0.000 1.005 169 S CB 1.185 64.356 63.200 -0.048 0.000 0.909 169 S HN 0.840 nan 8.310 nan 0.000 0.555 170 T N -0.147 114.405 114.554 -0.002 0.000 2.684 170 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 170 T C 2.021 176.714 174.700 -0.012 0.000 1.036 170 T CA 1.391 63.501 62.100 0.016 0.000 1.148 170 T CB -1.264 67.615 68.868 0.017 0.000 0.863 170 T HN 0.989 nan 8.240 nan 0.000 0.436 171 A N 2.003 124.797 122.820 -0.043 0.000 1.933 171 A HA 0.306 4.626 4.320 -0.000 0.000 0.218 171 A C 2.866 180.410 177.584 -0.067 0.000 1.175 171 A CA 1.975 53.979 52.037 -0.055 0.000 0.628 171 A CB -1.435 17.528 19.000 -0.063 0.000 0.814 171 A HN 0.813 nan 8.150 nan 0.000 0.444 172 A N 0.057 122.794 122.820 -0.138 0.000 1.883 172 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 172 A C 1.897 179.451 177.584 -0.049 0.000 1.186 172 A CA 1.801 53.695 52.037 -0.239 0.000 0.624 172 A CB -0.653 17.770 19.000 -0.961 0.000 0.822 172 A HN 0.652 nan 8.150 nan 0.000 0.444 173 E N -0.559 119.643 120.200 0.003 0.000 2.070 173 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 173 E C 2.368 179.103 176.600 0.224 0.000 1.004 173 E CA 1.501 58.094 56.400 0.322 0.000 0.805 173 E CB -0.227 29.629 29.700 0.259 0.000 0.744 173 E HN 0.571 nan 8.360 nan 0.000 0.451 174 R N 0.203 120.753 120.500 0.084 0.000 2.066 174 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 174 R C 2.515 178.790 176.300 -0.042 0.000 1.131 174 R CA 0.831 56.940 56.100 0.015 0.000 0.955 174 R CB -0.428 29.856 30.300 -0.027 0.000 0.851 174 R HN 0.114 nan 8.270 nan 0.000 0.432 175 L N 0.119 121.285 121.223 -0.095 0.000 1.994 175 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 175 L C 1.753 178.420 176.870 -0.339 0.000 1.071 175 L CA 1.817 56.463 54.840 -0.323 0.000 0.745 175 L CB -0.315 41.491 42.059 -0.423 0.000 0.892 175 L HN 0.013 nan 8.230 nan 0.000 0.431 176 F N -0.478 119.563 119.950 0.151 0.000 2.569 176 F HA 0.289 4.815 4.527 -0.000 0.000 0.295 176 F C 1.897 177.856 175.800 0.266 0.000 1.115 176 F CA 0.713 58.924 58.000 0.351 0.000 1.450 176 F CB -0.206 39.184 39.000 0.651 0.000 1.107 176 F HN 0.229 nan 8.300 nan 0.000 0.563 177 G N -0.662 108.334 108.800 0.327 0.000 2.132 177 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.234 177 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.234 177 G C -0.433 174.444 174.900 -0.038 0.000 0.989 177 G CA -0.468 44.671 45.100 0.066 0.000 0.676 177 G HN 0.278 nan 8.290 nan 0.000 0.522 178 W N 1.420 122.874 121.300 0.257 0.000 2.529 178 W HA 0.646 5.305 4.660 -0.001 0.000 0.321 178 W C 0.923 177.560 176.519 0.196 0.000 1.047 178 W CA -0.311 57.121 57.345 0.145 0.000 1.216 178 W CB 1.534 30.995 29.460 0.001 0.000 1.357 178 W HN 0.474 nan 8.180 nan 0.000 0.489 179 S N 0.785 116.686 115.700 0.335 0.000 2.585 179 S HA 0.021 4.491 4.470 -0.000 0.000 0.273 179 S C 1.092 175.842 174.600 0.251 0.000 1.339 179 S CA -0.209 58.153 58.200 0.270 0.000 1.028 179 S CB 1.496 64.797 63.200 0.169 0.000 0.906 179 S HN 0.735 nan 8.310 nan 0.000 0.528 180 E N 0.807 121.179 120.200 0.286 0.000 2.130 180 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 180 E C 1.453 178.106 176.600 0.088 0.000 0.998 180 E CA 1.114 57.650 56.400 0.226 0.000 0.806 180 E CB -0.133 29.712 29.700 0.242 0.000 0.738 180 E HN 0.677 nan 8.360 nan 0.000 0.459 181 L N 0.796 122.074 121.223 0.091 0.000 2.141 181 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 181 L C 2.351 179.243 176.870 0.036 0.000 1.094 181 L CA 1.738 56.612 54.840 0.057 0.000 0.763 181 L CB -1.067 41.028 42.059 0.060 0.000 0.908 181 L HN 0.293 nan 8.230 nan 0.000 0.437 182 E N -0.403 119.835 120.200 0.062 0.000 2.122 182 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 182 E C 2.240 178.804 176.600 -0.059 0.000 0.977 182 E CA 0.875 57.319 56.400 0.073 0.000 0.820 182 E CB 0.203 30.042 29.700 0.231 0.000 0.770 182 E HN 0.357 nan 8.360 nan 0.000 0.462 183 A N 0.969 123.688 122.820 -0.169 0.000 1.897 183 A HA 0.015 4.334 4.320 -0.000 0.000 0.215 183 A C 1.147 178.516 177.584 -0.358 0.000 1.181 183 A CA 0.351 52.093 52.037 -0.492 0.000 0.620 183 A CB -0.464 17.949 19.000 -0.978 0.000 0.821 183 A HN 0.252 nan 8.150 nan 0.000 0.443 184 I N -0.093 120.365 120.570 -0.187 0.000 2.752 184 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 184 I C 1.591 177.653 176.117 -0.093 0.000 1.197 184 I CA 1.303 62.544 61.300 -0.098 0.000 1.432 184 I CB 0.261 38.248 38.000 -0.021 0.000 1.359 184 I HN 0.551 nan 8.210 nan 0.000 0.571 185 G N 4.115 112.870 108.800 -0.075 0.000 2.217 185 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 185 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 185 G C 0.204 175.045 174.900 -0.097 0.000 0.990 185 G CA -0.405 44.658 45.100 -0.062 0.000 0.627 185 G HN 0.606 nan 8.290 nan 0.000 0.522 186 Q N 0.141 119.840 119.800 -0.168 0.000 2.227 186 Q HA 0.433 4.773 4.340 -0.000 0.000 0.245 186 Q C 0.127 176.010 176.000 -0.196 0.000 0.926 186 Q CA -0.607 55.066 55.803 -0.216 0.000 0.895 186 Q CB 1.100 29.616 28.738 -0.369 0.000 1.230 186 Q HN 0.376 nan 8.270 nan 0.000 0.450 187 N N -0.102 118.498 118.700 -0.166 0.000 2.492 187 N HA -0.063 4.677 4.740 -0.000 0.000 0.262 187 N C 0.874 176.264 175.510 -0.201 0.000 1.202 187 N CA -0.067 52.906 53.050 -0.128 0.000 0.926 187 N CB 0.877 39.309 38.487 -0.091 0.000 1.078 187 N HN 0.417 nan 8.380 nan 0.000 0.454 188 V N 3.209 123.023 119.914 -0.167 0.000 2.794 188 V HA -0.254 3.866 4.120 -0.000 0.000 0.260 188 V C 1.685 177.605 176.094 -0.290 0.000 1.103 188 V CA 2.181 64.340 62.300 -0.235 0.000 1.125 188 V CB -1.055 30.666 31.823 -0.171 0.000 0.702 188 V HN 0.920 nan 8.190 nan 0.000 0.494 189 N N 1.508 120.069 118.700 -0.232 0.000 2.520 189 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 189 N C 1.533 176.948 175.510 -0.159 0.000 1.068 189 N CA 1.936 54.864 53.050 -0.204 0.000 0.911 189 N CB -1.090 37.331 38.487 -0.109 0.000 0.961 189 N HN 0.734 nan 8.380 nan 0.000 0.446 190 I N -2.886 117.559 120.570 -0.207 0.000 2.756 190 I HA -0.033 4.137 4.170 -0.000 0.000 0.262 190 I C 1.030 177.107 176.117 -0.066 0.000 1.225 190 I CA 1.001 62.197 61.300 -0.174 0.000 1.472 190 I CB -0.247 37.522 38.000 -0.386 0.000 1.094 190 I HN 0.007 nan 8.210 nan 0.000 0.454 191 L N 0.893 122.038 121.223 -0.130 0.000 2.653 191 L HA 0.403 4.743 4.340 -0.000 0.000 0.231 191 L C 0.003 176.929 176.870 0.094 0.000 1.153 191 L CA 0.042 54.880 54.840 -0.003 0.000 0.933 191 L CB -0.304 41.540 42.059 -0.359 0.000 1.175 191 L HN 0.304 nan 8.230 nan 0.000 0.473 192 M N 0.181 119.799 119.600 0.029 0.000 2.501 192 M HA 0.494 4.974 4.480 -0.000 0.000 0.293 192 M C -2.694 173.627 176.300 0.034 0.000 1.192 192 M CA -1.774 53.535 55.300 0.014 0.000 0.886 192 M CB 2.790 35.359 32.600 -0.051 0.000 1.710 192 M HN -0.315 nan 8.290 nan 0.000 0.457 193 P HA 0.199 nan 4.420 nan 0.000 0.278 193 P C -0.972 176.344 177.300 0.026 0.000 1.258 193 P CA -0.302 62.819 63.100 0.034 0.000 0.811 193 P CB 0.527 32.244 31.700 0.028 0.000 1.063 194 E N 1.482 121.697 120.200 0.024 0.000 2.408 194 E HA 0.053 4.403 4.350 -0.000 0.000 0.259 194 E C -1.229 175.386 176.600 0.025 0.000 1.110 194 E CA -1.163 55.249 56.400 0.020 0.000 0.929 194 E CB -0.242 29.467 29.700 0.015 0.000 0.971 194 E HN 0.418 nan 8.360 nan 0.000 0.438 195 P HA -0.010 nan 4.420 nan 0.000 0.236 195 P C 0.308 177.631 177.300 0.039 0.000 1.177 195 P CA 0.414 63.531 63.100 0.027 0.000 0.773 195 P CB 0.472 32.191 31.700 0.031 0.000 0.878 196 D N 0.431 120.876 120.400 0.076 0.000 2.123 196 D HA -0.153 4.486 4.640 -0.000 0.000 0.196 196 D C 2.074 178.410 176.300 0.061 0.000 0.992 196 D CA 0.809 54.894 54.000 0.142 0.000 0.833 196 D CB -0.373 40.532 40.800 0.175 0.000 0.954 196 D HN 0.129 nan 8.370 nan 0.000 0.455 197 R N 0.537 121.050 120.500 0.021 0.000 2.115 197 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 197 R C 1.977 178.254 176.300 -0.038 0.000 1.133 197 R CA 1.749 57.841 56.100 -0.013 0.000 0.935 197 R CB -0.306 29.989 30.300 -0.009 0.000 0.853 197 R HN 0.035 nan 8.270 nan 0.000 0.433 198 S N -0.182 115.490 115.700 -0.048 0.000 2.515 198 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 198 S C 1.464 175.981 174.600 -0.139 0.000 0.987 198 S CA 0.616 58.773 58.200 -0.072 0.000 0.936 198 S CB 0.058 63.228 63.200 -0.050 0.000 0.766 198 S HN 0.370 nan 8.310 nan 0.000 0.528 199 R N -0.621 119.744 120.500 -0.224 0.000 2.335 199 R HA 0.217 4.557 4.340 -0.000 0.000 0.210 199 R C 1.760 177.547 176.300 -0.855 0.000 0.892 199 R CA -0.047 55.754 56.100 -0.499 0.000 1.048 199 R CB -0.125 29.832 30.300 -0.571 0.000 1.067 199 R HN 0.431 nan 8.270 nan 0.000 0.524 200 H N 1.593 120.311 119.070 -0.587 0.000 2.353 200 H HA -0.119 4.436 4.556 -0.001 0.000 0.300 200 H C 0.750 175.897 175.328 -0.302 0.000 1.090 200 H CA 1.688 57.471 56.048 -0.442 0.000 1.327 200 H CB 0.442 30.134 29.762 -0.116 0.000 1.383 200 H HN 0.093 nan 8.280 nan 0.000 0.508 201 D N -0.180 120.127 120.400 -0.154 0.000 2.133 201 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 201 D C 2.456 178.652 176.300 -0.174 0.000 0.997 201 D CA 1.717 55.648 54.000 -0.115 0.000 0.840 201 D CB -0.381 40.385 40.800 -0.058 0.000 0.947 201 D HN 0.466 nan 8.370 nan 0.000 0.452 202 S N -0.700 114.845 115.700 -0.259 0.000 2.402 202 S HA -0.177 4.292 4.470 -0.000 0.000 0.229 202 S C 2.159 176.679 174.600 -0.134 0.000 1.021 202 S CA 0.641 58.724 58.200 -0.195 0.000 0.974 202 S CB -0.861 62.214 63.200 -0.208 0.000 0.800 202 S HN 0.459 nan 8.310 nan 0.000 0.484 203 Y N 1.336 121.507 120.300 -0.214 0.000 2.200 203 Y HA 0.047 4.597 4.550 -0.000 0.000 0.290 203 Y C 2.463 178.211 175.900 -0.254 0.000 1.137 203 Y CA 0.737 58.672 58.100 -0.275 0.000 1.163 203 Y CB -0.398 37.802 38.460 -0.433 0.000 0.988 203 Y HN 0.236 nan 8.280 nan 0.000 0.518 204 I N 0.170 120.638 120.570 -0.170 0.000 2.142 204 I HA -0.341 3.829 4.170 -0.000 0.000 0.240 204 I C 2.616 178.706 176.117 -0.046 0.000 1.078 204 I CA 1.757 62.949 61.300 -0.180 0.000 1.343 204 I CB -0.597 37.279 38.000 -0.208 0.000 1.046 204 I HN 0.237 nan 8.210 nan 0.000 0.405 205 S N 0.903 116.579 115.700 -0.041 0.000 2.382 205 S HA -0.253 4.217 4.470 -0.000 0.000 0.228 205 S C 2.121 176.723 174.600 0.004 0.000 1.027 205 S CA 1.116 59.309 58.200 -0.013 0.000 0.991 205 S CB -0.594 62.602 63.200 -0.008 0.000 0.823 205 S HN 0.402 nan 8.310 nan 0.000 0.469 206 R N -0.255 120.260 120.500 0.024 0.000 2.081 206 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 206 R C 2.312 178.656 176.300 0.072 0.000 1.131 206 R CA 1.526 57.657 56.100 0.050 0.000 0.960 206 R CB -0.559 29.788 30.300 0.078 0.000 0.856 206 R HN 0.558 nan 8.270 nan 0.000 0.436 207 Y N 1.306 121.597 120.300 -0.015 0.000 2.181 207 Y HA -0.158 4.391 4.550 -0.000 0.000 0.288 207 Y C 2.066 177.976 175.900 0.017 0.000 1.146 207 Y CA 1.675 59.771 58.100 -0.007 0.000 1.164 207 Y CB -0.092 38.327 38.460 -0.067 0.000 0.982 207 Y HN -0.008 nan 8.280 nan 0.000 0.515 208 R N -0.910 119.516 120.500 -0.123 0.000 2.120 208 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 208 R C 2.063 178.259 176.300 -0.174 0.000 1.123 208 R CA 1.716 57.715 56.100 -0.168 0.000 0.975 208 R CB -0.510 29.771 30.300 -0.032 0.000 0.866 208 R HN 0.323 nan 8.270 nan 0.000 0.446 209 T N -0.093 114.392 114.554 -0.115 0.000 2.732 209 T HA -0.122 4.227 4.350 -0.000 0.000 0.261 209 T C 2.060 176.696 174.700 -0.106 0.000 1.040 209 T CA 1.952 64.001 62.100 -0.084 0.000 1.145 209 T CB -0.268 68.577 68.868 -0.038 0.000 0.866 209 T HN 0.483 nan 8.240 nan 0.000 0.427 210 T N -0.590 113.897 114.554 -0.111 0.000 3.035 210 T HA 0.101 4.451 4.350 -0.000 0.000 0.259 210 T C 1.274 175.894 174.700 -0.134 0.000 1.078 210 T CA 0.811 62.862 62.100 -0.082 0.000 1.132 210 T CB -0.310 68.550 68.868 -0.012 0.000 0.900 210 T HN 0.208 nan 8.240 nan 0.000 0.480 211 S N 0.909 116.420 115.700 -0.316 0.000 3.561 211 S HA -0.145 4.324 4.470 -0.000 0.000 0.318 211 S C -0.510 174.077 174.600 -0.021 0.000 1.181 211 S CA 0.866 58.835 58.200 -0.386 0.000 0.916 211 S CB -1.914 61.167 63.200 -0.199 0.000 0.966 211 S HN 0.790 nan 8.310 nan 0.000 0.550 212 D N 1.841 122.297 120.400 0.094 0.000 2.472 212 D HA 0.454 5.094 4.640 -0.000 0.000 0.234 212 D C -2.326 174.097 176.300 0.206 0.000 1.088 212 D CA -1.510 52.563 54.000 0.120 0.000 0.882 212 D CB 0.903 41.714 40.800 0.017 0.000 1.037 212 D HN 0.080 nan 8.370 nan 0.000 0.520 213 P HA 0.169 nan 4.420 nan 0.000 0.271 213 P C -0.085 177.154 177.300 -0.101 0.000 1.216 213 P CA -0.057 63.059 63.100 0.026 0.000 0.776 213 P CB 1.119 32.792 31.700 -0.044 0.000 0.881 214 H N 0.855 119.860 119.070 -0.109 0.000 2.476 214 H HA 0.273 4.829 4.556 -0.001 0.000 0.292 214 H C 1.354 176.595 175.328 -0.145 0.000 1.019 214 H CA 1.000 56.974 56.048 -0.124 0.000 1.330 214 H CB 0.265 29.924 29.762 -0.172 0.000 1.451 214 H HN 0.290 nan 8.280 nan 0.000 0.535 215 I N -0.408 120.122 120.570 -0.067 0.000 4.197 215 I HA 0.051 4.221 4.170 -0.000 0.000 0.307 215 I C -0.011 176.031 176.117 -0.124 0.000 1.236 215 I CA -0.069 61.167 61.300 -0.105 0.000 1.321 215 I CB 1.025 38.944 38.000 -0.135 0.000 1.309 215 I HN 0.012 nan 8.210 nan 0.000 0.450 216 I N 3.177 123.635 120.570 -0.187 0.000 2.919 216 I HA -0.135 4.034 4.170 -0.000 0.000 0.299 216 I C 1.498 177.563 176.117 -0.087 0.000 1.221 216 I CA 1.652 62.852 61.300 -0.166 0.000 1.424 216 I CB -0.600 37.235 38.000 -0.274 0.000 1.358 216 I HN 0.610 nan 8.210 nan 0.000 0.551 217 G N 5.464 114.230 108.800 -0.056 0.000 2.189 217 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 217 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 217 G C 0.731 175.626 174.900 -0.008 0.000 0.975 217 G CA 0.671 45.757 45.100 -0.023 0.000 0.644 217 G HN 0.624 nan 8.290 nan 0.000 0.537 218 I N -0.229 120.332 120.570 -0.015 0.000 3.518 218 I HA 0.527 4.696 4.170 -0.000 0.000 0.260 218 I C 1.537 177.676 176.117 0.038 0.000 1.148 218 I CA 0.845 62.147 61.300 0.005 0.000 1.440 218 I CB 0.366 38.356 38.000 -0.016 0.000 1.485 218 I HN 1.046 nan 8.210 nan 0.000 0.456 219 G N 1.911 110.707 108.800 -0.007 0.000 2.690 219 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 219 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 219 G C -0.664 174.163 174.900 -0.122 0.000 1.277 219 G CA -0.607 44.456 45.100 -0.062 0.000 0.799 219 G HN 0.446 nan 8.290 nan 0.000 0.613 220 R N -0.054 120.214 120.500 -0.386 0.000 2.604 220 R HA 0.509 4.849 4.340 -0.000 0.000 0.261 220 R C -0.600 175.556 176.300 -0.241 0.000 1.080 220 R CA -1.077 54.902 56.100 -0.202 0.000 0.917 220 R CB 1.069 31.290 30.300 -0.130 0.000 1.252 220 R HN 0.648 nan 8.270 nan 0.000 0.456 221 I N 5.136 125.698 120.570 -0.014 0.000 2.416 221 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 221 I C 0.418 176.522 176.117 -0.022 0.000 1.051 221 I CA -0.367 60.950 61.300 0.029 0.000 1.375 221 I CB 1.244 39.302 38.000 0.096 0.000 1.407 221 I HN 0.412 nan 8.210 nan 0.000 0.516 222 V N 1.958 121.848 119.914 -0.040 0.000 3.156 222 V HA 0.627 4.747 4.120 -0.000 0.000 0.310 222 V C -0.293 175.743 176.094 -0.097 0.000 1.234 222 V CA -0.616 61.650 62.300 -0.056 0.000 1.065 222 V CB 1.989 33.780 31.823 -0.054 0.000 1.088 222 V HN 0.592 nan 8.190 nan 0.000 0.451 223 T N 1.518 116.006 114.554 -0.111 0.000 2.767 223 T HA 0.729 5.079 4.350 -0.000 0.000 0.284 223 T C 0.220 174.766 174.700 -0.256 0.000 0.973 223 T CA 0.336 62.321 62.100 -0.191 0.000 0.996 223 T CB 0.899 69.705 68.868 -0.104 0.000 0.927 223 T HN 1.304 nan 8.240 nan 0.000 0.456 224 G N 1.848 110.291 108.800 -0.596 0.000 2.461 224 G HA2 0.646 4.605 3.960 -0.000 0.000 0.329 224 G HA3 0.646 4.605 3.960 -0.000 0.000 0.329 224 G C -1.045 173.703 174.900 -0.253 0.000 1.170 224 G CA -0.671 44.140 45.100 -0.481 0.000 0.935 224 G HN 0.637 nan 8.290 nan 0.000 0.492 225 K N 0.399 120.924 120.400 0.209 0.000 2.443 225 K HA 0.397 4.716 4.320 -0.000 0.000 0.252 225 K C -0.026 176.900 176.600 0.543 0.000 0.933 225 K CA -0.699 55.775 56.287 0.313 0.000 0.792 225 K CB 1.663 34.289 32.500 0.209 0.000 1.185 225 K HN 0.530 nan 8.250 nan 0.000 0.425 226 R N 1.892 122.670 120.500 0.463 0.000 2.546 226 R HA 0.224 4.564 4.340 -0.000 0.000 0.266 226 R C 1.208 177.672 176.300 0.273 0.000 1.086 226 R CA -0.507 55.833 56.100 0.400 0.000 1.160 226 R CB 0.595 31.008 30.300 0.188 0.000 1.138 226 R HN 0.645 nan 8.270 nan 0.000 0.567 227 R N 1.054 121.600 120.500 0.076 0.000 2.127 227 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 227 R C 0.963 177.192 176.300 -0.118 0.000 1.134 227 R CA 2.276 58.229 56.100 -0.244 0.000 0.975 227 R CB -0.140 29.602 30.300 -0.930 0.000 0.865 227 R HN 0.693 nan 8.270 nan 0.000 0.447 228 D N -1.694 118.668 120.400 -0.063 0.000 2.349 228 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 228 D C 1.088 177.400 176.300 0.020 0.000 1.029 228 D CA 0.839 54.817 54.000 -0.036 0.000 0.879 228 D CB 0.264 41.039 40.800 -0.041 0.000 0.906 228 D HN 0.396 nan 8.370 nan 0.000 0.528 229 G N 0.068 108.909 108.800 0.068 0.000 2.195 229 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 229 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 229 G C 0.524 175.483 174.900 0.100 0.000 0.984 229 G CA 0.437 45.591 45.100 0.090 0.000 0.633 229 G HN 0.802 nan 8.290 nan 0.000 0.525 230 T N 0.341 114.956 114.554 0.101 0.000 2.918 230 T HA 0.568 4.917 4.350 -0.000 0.000 0.302 230 T C 0.569 175.384 174.700 0.193 0.000 1.045 230 T CA 0.836 63.005 62.100 0.114 0.000 1.114 230 T CB 1.675 70.592 68.868 0.082 0.000 0.965 230 T HN 1.316 nan 8.240 nan 0.000 0.540 231 T N -0.153 114.506 114.554 0.175 0.000 2.950 231 T HA 0.797 5.147 4.350 -0.000 0.000 0.288 231 T C -0.649 174.211 174.700 0.267 0.000 1.035 231 T CA -1.073 61.136 62.100 0.181 0.000 1.028 231 T CB 1.238 70.145 68.868 0.065 0.000 1.109 231 T HN 1.060 nan 8.240 nan 0.000 0.514 232 F N -1.903 118.058 119.950 0.019 0.000 2.688 232 F HA 0.703 5.230 4.527 -0.001 0.000 0.308 232 F C -3.306 172.500 175.800 0.009 0.000 1.117 232 F CA -2.362 55.637 58.000 -0.002 0.000 0.976 232 F CB 0.793 39.769 39.000 -0.040 0.000 1.291 232 F HN 0.464 nan 8.300 nan 0.000 0.439 233 P HA 0.421 nan 4.420 nan 0.000 0.280 233 P C -1.249 176.099 177.300 0.080 0.000 1.244 233 P CA -0.175 62.926 63.100 0.002 0.000 0.784 233 P CB 1.559 33.295 31.700 0.059 0.000 0.913 234 M N 0.857 120.457 119.600 -0.000 0.000 2.470 234 M HA 0.455 4.934 4.480 -0.000 0.000 0.285 234 M C -0.862 175.508 176.300 0.116 0.000 1.213 234 M CA -0.908 54.456 55.300 0.108 0.000 0.901 234 M CB 2.757 35.411 32.600 0.090 0.000 1.718 234 M HN 0.280 nan 8.290 nan 0.000 0.469 235 H N 2.627 121.743 119.070 0.078 0.000 2.473 235 H HA 0.669 5.224 4.556 -0.000 0.000 0.327 235 H C -2.050 173.336 175.328 0.097 0.000 1.105 235 H CA -0.461 55.628 56.048 0.069 0.000 1.280 235 H CB 1.523 31.324 29.762 0.065 0.000 1.450 235 H HN 0.769 nan 8.280 nan 0.000 0.492 236 L N 3.492 124.453 121.223 -0.437 0.000 2.346 236 L HA 0.247 4.587 4.340 -0.000 0.000 0.276 236 L C -0.182 176.538 176.870 -0.250 0.000 1.006 236 L CA -0.729 53.998 54.840 -0.189 0.000 0.817 236 L CB 1.933 43.922 42.059 -0.116 0.000 1.272 236 L HN 0.621 nan 8.230 nan 0.000 0.421 237 S N 3.828 119.534 115.700 0.009 0.000 2.519 237 S HA 0.724 5.194 4.470 -0.000 0.000 0.309 237 S C -0.803 173.747 174.600 -0.082 0.000 1.100 237 S CA -0.804 57.395 58.200 -0.001 0.000 1.059 237 S CB 1.573 64.838 63.200 0.108 0.000 1.008 237 S HN 0.304 nan 8.310 nan 0.000 0.478 238 I N 2.507 123.016 120.570 -0.102 0.000 2.474 238 I HA 0.717 4.887 4.170 -0.000 0.000 0.294 238 I C 0.692 176.753 176.117 -0.094 0.000 1.005 238 I CA -0.437 60.807 61.300 -0.092 0.000 1.113 238 I CB 1.320 39.268 38.000 -0.086 0.000 1.289 238 I HN 0.955 nan 8.210 nan 0.000 0.436 239 G N 3.716 112.479 108.800 -0.062 0.000 2.630 239 G HA2 0.606 4.566 3.960 -0.000 0.000 0.296 239 G HA3 0.606 4.566 3.960 -0.000 0.000 0.296 239 G C -1.437 173.522 174.900 0.098 0.000 1.285 239 G CA -0.412 44.671 45.100 -0.027 0.000 0.958 239 G HN 0.593 nan 8.290 nan 0.000 0.479 240 E N -0.196 120.044 120.200 0.066 0.000 2.212 240 E HA 0.635 4.985 4.350 -0.000 0.000 0.268 240 E C -0.930 175.628 176.600 -0.070 0.000 0.902 240 E CA -0.749 55.647 56.400 -0.005 0.000 0.779 240 E CB 1.835 31.612 29.700 0.130 0.000 1.172 240 E HN 0.446 nan 8.360 nan 0.000 0.409 241 M N 2.234 121.744 119.600 -0.151 0.000 2.622 241 M HA 0.300 4.780 4.480 -0.000 0.000 0.276 241 M C -1.956 174.313 176.300 -0.051 0.000 1.265 241 M CA -0.680 54.580 55.300 -0.067 0.000 0.850 241 M CB 2.419 35.000 32.600 -0.032 0.000 1.720 241 M HN 0.484 nan 8.290 nan 0.000 0.465 242 Q N 1.691 121.492 119.800 0.001 0.000 2.353 242 Q HA 0.562 4.902 4.340 -0.000 0.000 0.268 242 Q C -1.492 174.551 176.000 0.072 0.000 1.045 242 Q CA -0.435 55.396 55.803 0.046 0.000 0.811 242 Q CB 2.280 31.023 28.738 0.008 0.000 1.305 242 Q HN 0.684 nan 8.270 nan 0.000 0.447 243 S N -0.168 115.626 115.700 0.158 0.000 2.547 243 S HA 0.584 5.054 4.470 -0.000 0.000 0.281 243 S C 0.391 175.065 174.600 0.124 0.000 1.118 243 S CA 0.350 58.583 58.200 0.055 0.000 0.947 243 S CB 1.070 64.175 63.200 -0.158 0.000 1.053 243 S HN 0.913 nan 8.310 nan 0.000 0.482 244 G N 2.492 111.326 108.800 0.057 0.000 2.321 244 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.287 244 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.287 244 G C 1.230 176.172 174.900 0.070 0.000 1.018 244 G CA 0.867 46.004 45.100 0.061 0.000 0.855 244 G HN 2.217 nan 8.290 nan 0.000 0.507 245 G N -2.079 106.757 108.800 0.060 0.000 2.137 245 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.237 245 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.237 245 G C -0.125 174.790 174.900 0.027 0.000 1.002 245 G CA 0.846 45.967 45.100 0.036 0.000 0.702 245 G HN 1.066 nan 8.290 nan 0.000 0.515 246 E N -0.213 120.016 120.200 0.048 0.000 2.383 246 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 246 E C -2.846 173.683 176.600 -0.120 0.000 0.918 246 E CA -1.670 54.703 56.400 -0.046 0.000 0.764 246 E CB 2.964 32.621 29.700 -0.070 0.000 1.252 246 E HN 0.137 nan 8.360 nan 0.000 0.449 247 P HA 0.342 nan 4.420 nan 0.000 0.282 247 P C -1.114 175.740 177.300 -0.744 0.000 1.249 247 P CA -0.186 62.672 63.100 -0.404 0.000 0.806 247 P CB 0.593 32.055 31.700 -0.397 0.000 0.984 248 Y N 0.567 120.576 120.300 -0.485 0.000 2.545 248 Y HA 0.534 5.084 4.550 -0.000 0.000 0.348 248 Y C -0.138 175.368 175.900 -0.657 0.000 1.002 248 Y CA -0.578 57.288 58.100 -0.389 0.000 1.039 248 Y CB 1.787 40.155 38.460 -0.153 0.000 1.271 248 Y HN 0.182 nan 8.280 nan 0.000 0.467 249 F N 0.478 120.514 119.950 0.144 0.000 2.482 249 F HA 0.565 5.092 4.527 -0.001 0.000 0.331 249 F C -0.087 175.752 175.800 0.066 0.000 1.115 249 F CA -0.810 57.230 58.000 0.068 0.000 0.955 249 F CB 2.059 41.076 39.000 0.028 0.000 1.136 249 F HN 0.247 nan 8.300 nan 0.000 0.452 250 T N 2.079 116.730 114.554 0.161 0.000 2.771 250 T HA 0.634 4.984 4.350 -0.000 0.000 0.281 250 T C 0.040 174.740 174.700 -0.001 0.000 0.982 250 T CA -0.809 61.332 62.100 0.069 0.000 0.978 250 T CB 1.373 70.233 68.868 -0.014 0.000 0.930 250 T HN 0.832 nan 8.240 nan 0.000 0.447 251 G N 2.325 111.165 108.800 0.068 0.000 2.609 251 G HA2 0.617 4.577 3.960 -0.000 0.000 0.308 251 G HA3 0.617 4.577 3.960 -0.000 0.000 0.308 251 G C -1.157 173.897 174.900 0.258 0.000 1.369 251 G CA -0.482 44.667 45.100 0.082 0.000 0.958 251 G HN 0.487 nan 8.290 nan 0.000 0.499 252 F N 1.915 121.912 119.950 0.078 0.000 2.410 252 F HA 0.491 5.018 4.527 -0.000 0.000 0.349 252 F C 0.250 176.115 175.800 0.109 0.000 1.117 252 F CA -1.609 56.441 58.000 0.084 0.000 1.104 252 F CB 2.029 41.079 39.000 0.083 0.000 1.122 252 F HN 0.113 nan 8.300 nan 0.000 0.483 253 V N 4.776 124.869 119.914 0.299 0.000 2.384 253 V HA 0.466 4.585 4.120 -0.000 0.000 0.287 253 V C -0.108 176.105 176.094 0.198 0.000 1.020 253 V CA -0.932 61.525 62.300 0.262 0.000 0.850 253 V CB 1.740 33.769 31.823 0.344 0.000 0.987 253 V HN 0.611 nan 8.190 nan 0.000 0.436 254 R N 2.846 123.473 120.500 0.211 0.000 2.288 254 R HA 0.343 4.683 4.340 -0.000 0.000 0.326 254 R C -0.534 175.864 176.300 0.163 0.000 0.959 254 R CA -0.606 55.587 56.100 0.155 0.000 0.834 254 R CB 0.748 31.140 30.300 0.153 0.000 1.157 254 R HN 0.805 nan 8.270 nan 0.000 0.470 255 D N 4.101 124.569 120.400 0.112 0.000 2.417 255 D HA -0.032 4.608 4.640 -0.000 0.000 0.250 255 D C 0.356 176.720 176.300 0.107 0.000 1.166 255 D CA 0.266 54.343 54.000 0.128 0.000 0.881 255 D CB 0.879 41.648 40.800 -0.051 0.000 1.164 255 D HN 0.576 nan 8.370 nan 0.000 0.467 256 L N 3.276 124.592 121.223 0.156 0.000 2.769 256 L HA 0.068 4.408 4.340 -0.000 0.000 0.240 256 L C 1.977 178.897 176.870 0.082 0.000 1.163 256 L CA -0.152 54.749 54.840 0.102 0.000 0.962 256 L CB -0.010 42.111 42.059 0.103 0.000 1.258 256 L HN 0.417 nan 8.230 nan 0.000 0.513 257 T N 0.949 115.554 114.554 0.085 0.000 2.737 257 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 257 T C 0.855 175.570 174.700 0.026 0.000 1.040 257 T CA 2.019 64.153 62.100 0.056 0.000 1.142 257 T CB -0.132 68.742 68.868 0.009 0.000 0.861 257 T HN 0.697 nan 8.240 nan 0.000 0.456 258 E N 0.000 120.207 120.200 0.012 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 nan 56.400 nan 0.000 0.976 258 E CB 0.000 nan 29.700 nan 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440