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_A DATA FIRST_RESID 152 DATA SEQUENCE IPDAMIVIDG HGIIQLFSTA AERLFGWSEL EAIGQNVNIL MPEPDRSRHD DATA SEQUENCE SYISRYRTTS DPHIIGIGRI VTGKRRDGTT FPMHLSIGEM QSGGEPYFTG DATA SEQUENCE FVRDLT 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 0.000 176.119 176.117 0.004 0.000 1.063 152 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 152 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 153 P HA 0.385 nan 4.420 nan 0.000 0.277 153 P C -0.960 176.359 177.300 0.032 0.000 1.240 153 P CA 0.069 63.183 63.100 0.024 0.000 0.798 153 P CB 0.619 32.339 31.700 0.033 0.000 0.979 154 D N -0.163 120.272 120.400 0.057 0.000 2.357 154 D HA 0.335 4.974 4.640 -0.002 0.000 0.242 154 D C 0.243 176.600 176.300 0.096 0.000 1.153 154 D CA 0.033 54.081 54.000 0.080 0.000 0.918 154 D CB 0.678 41.552 40.800 0.125 0.000 1.181 154 D HN 0.523 nan 8.370 nan 0.000 0.435 155 A N 1.721 124.587 122.820 0.076 0.000 2.498 155 A HA 0.345 4.664 4.320 -0.002 0.000 0.239 155 A C 0.045 177.661 177.584 0.053 0.000 1.068 155 A CA -0.005 52.057 52.037 0.042 0.000 0.766 155 A CB 0.231 19.269 19.000 0.062 0.000 1.003 155 A HN 0.488 nan 8.150 nan 0.000 0.497 156 M N 2.872 122.436 119.600 -0.060 0.000 2.393 156 M HA 0.684 5.163 4.480 -0.002 0.000 0.299 156 M C -2.111 174.057 176.300 -0.221 0.000 1.103 156 M CA -0.558 54.637 55.300 -0.175 0.000 0.910 156 M CB 1.250 33.811 32.600 -0.066 0.000 1.659 156 M HN 0.553 nan 8.290 nan 0.000 0.445 157 I N 4.962 125.388 120.570 -0.240 0.000 2.619 157 I HA 0.588 4.757 4.170 -0.002 0.000 0.292 157 I C -0.584 175.483 176.117 -0.084 0.000 1.100 157 I CA -1.004 60.242 61.300 -0.091 0.000 1.043 157 I CB 2.288 40.273 38.000 -0.025 0.000 1.239 157 I HN 0.570 nan 8.210 nan 0.000 0.420 158 V N 5.024 124.944 119.914 0.010 0.000 2.628 158 V HA 0.758 4.877 4.120 -0.002 0.000 0.306 158 V C -0.381 175.784 176.094 0.119 0.000 1.045 158 V CA -0.619 61.710 62.300 0.048 0.000 0.905 158 V CB 1.738 33.578 31.823 0.028 0.000 0.997 158 V HN 0.685 nan 8.190 nan 0.000 0.436 159 I N 0.660 121.342 120.570 0.187 0.000 2.846 159 I HA 0.804 4.973 4.170 -0.002 0.000 0.307 159 I C -0.277 176.012 176.117 0.285 0.000 1.053 159 I CA -0.735 60.690 61.300 0.208 0.000 1.050 159 I CB 2.191 40.303 38.000 0.188 0.000 1.239 159 I HN 0.790 nan 8.210 nan 0.000 0.439 160 D N 2.965 123.487 120.400 0.203 0.000 2.447 160 D HA 0.177 4.816 4.640 -0.002 0.000 0.265 160 D C 1.265 177.576 176.300 0.018 0.000 1.250 160 D CA -0.206 53.792 54.000 -0.004 0.000 1.046 160 D CB 0.521 41.309 40.800 -0.019 0.000 1.095 160 D HN 0.778 nan 8.370 nan 0.000 0.555 161 G N -2.152 106.542 108.800 -0.177 0.000 2.708 161 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.210 161 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.210 161 G C 0.517 175.198 174.900 -0.364 0.000 1.141 161 G CA 0.509 45.514 45.100 -0.158 0.000 0.788 161 G HN 0.625 nan 8.290 nan 0.000 0.531 162 H N -1.830 117.277 119.070 0.062 0.000 2.662 162 H HA 0.375 4.930 4.556 -0.001 0.000 0.268 162 H C 1.642 176.995 175.328 0.042 0.000 1.152 162 H CA 0.085 56.157 56.048 0.040 0.000 1.072 162 H CB 0.892 30.659 29.762 0.009 0.000 1.660 162 H HN 0.244 nan 8.280 nan 0.000 0.584 163 G N 0.814 109.694 108.800 0.133 0.000 2.176 163 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.253 163 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.253 163 G C -0.061 174.883 174.900 0.074 0.000 0.979 163 G CA -0.125 45.043 45.100 0.114 0.000 0.641 163 G HN 0.187 nan 8.290 nan 0.000 0.530 164 I N 1.852 122.469 120.570 0.077 0.000 2.416 164 I HA 0.315 4.484 4.170 -0.002 0.000 0.288 164 I C 1.365 177.504 176.117 0.036 0.000 1.051 164 I CA -1.330 59.989 61.300 0.031 0.000 1.375 164 I CB 0.657 38.678 38.000 0.035 0.000 1.407 164 I HN 0.067 nan 8.210 nan 0.000 0.516 165 I N 6.871 127.426 120.570 -0.025 0.000 2.668 165 I HA -0.087 4.082 4.170 -0.002 0.000 0.285 165 I C 1.362 177.490 176.117 0.018 0.000 1.168 165 I CA 0.278 61.569 61.300 -0.015 0.000 1.424 165 I CB 0.440 38.368 38.000 -0.120 0.000 1.377 165 I HN 0.567 nan 8.210 nan 0.000 0.560 166 Q N 5.813 125.655 119.800 0.071 0.000 2.402 166 Q HA 0.329 4.668 4.340 -0.002 0.000 0.231 166 Q C -0.125 175.909 176.000 0.056 0.000 0.888 166 Q CA 0.372 56.217 55.803 0.070 0.000 0.938 166 Q CB 1.490 30.292 28.738 0.106 0.000 1.086 166 Q HN 0.540 nan 8.270 nan 0.000 0.543 167 L N -0.512 120.761 121.223 0.083 0.000 2.482 167 L HA 0.583 4.922 4.340 -0.002 0.000 0.263 167 L C -2.058 174.933 176.870 0.201 0.000 0.957 167 L CA -0.670 54.230 54.840 0.100 0.000 0.836 167 L CB 2.211 44.296 42.059 0.042 0.000 1.324 167 L HN 0.017 nan 8.230 nan 0.000 0.406 168 F N 2.894 122.844 119.950 -0.001 0.000 2.730 168 F HA 0.495 5.021 4.527 -0.001 0.000 0.335 168 F C 0.004 175.831 175.800 0.045 0.000 1.212 168 F CA -0.194 57.814 58.000 0.014 0.000 1.016 168 F CB 1.851 40.860 39.000 0.016 0.000 1.290 168 F HN 0.560 nan 8.300 nan 0.000 0.495 169 S N 1.752 117.368 115.700 -0.140 0.000 2.608 169 S HA 0.116 4.585 4.470 -0.002 0.000 0.261 169 S C 1.510 176.078 174.600 -0.054 0.000 1.314 169 S CA 0.169 58.331 58.200 -0.063 0.000 0.992 169 S CB 1.176 64.341 63.200 -0.059 0.000 0.935 169 S HN 0.786 nan 8.310 nan 0.000 0.564 170 T N -0.306 114.250 114.554 0.002 0.000 2.720 170 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 170 T C 1.789 176.489 174.700 -0.001 0.000 1.037 170 T CA 1.129 63.242 62.100 0.022 0.000 1.144 170 T CB -0.638 68.246 68.868 0.026 0.000 0.864 170 T HN 0.611 nan 8.240 nan 0.000 0.444 171 A N 1.581 124.388 122.820 -0.022 0.000 2.014 171 A HA 0.477 4.796 4.320 -0.002 0.000 0.218 171 A C 2.767 180.317 177.584 -0.057 0.000 1.163 171 A CA 1.470 53.489 52.037 -0.030 0.000 0.652 171 A CB -1.197 17.794 19.000 -0.015 0.000 0.808 171 A HN 0.741 nan 8.150 nan 0.000 0.449 172 A N 1.014 123.749 122.820 -0.142 0.000 1.902 172 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 172 A C 1.959 179.500 177.584 -0.071 0.000 1.181 172 A CA 1.729 53.602 52.037 -0.272 0.000 0.623 172 A CB -0.623 17.782 19.000 -0.991 0.000 0.818 172 A HN 0.796 nan 8.150 nan 0.000 0.443 173 E N -0.202 120.017 120.200 0.032 0.000 2.038 173 E HA -0.291 4.058 4.350 -0.002 0.000 0.195 173 E C 2.138 178.851 176.600 0.188 0.000 1.000 173 E CA 1.591 58.165 56.400 0.291 0.000 0.803 173 E CB -0.350 29.482 29.700 0.220 0.000 0.750 173 E HN 0.519 nan 8.360 nan 0.000 0.448 174 R N -0.161 120.379 120.500 0.067 0.000 2.092 174 R HA -0.056 4.283 4.340 -0.002 0.000 0.231 174 R C 2.369 178.634 176.300 -0.059 0.000 1.119 174 R CA 1.070 57.172 56.100 0.003 0.000 0.970 174 R CB -0.236 30.048 30.300 -0.025 0.000 0.864 174 R HN 0.327 nan 8.270 nan 0.000 0.440 175 L N -0.756 120.409 121.223 -0.097 0.000 2.023 175 L HA 0.031 4.370 4.340 -0.002 0.000 0.205 175 L C 1.385 178.066 176.870 -0.316 0.000 1.073 175 L CA 1.804 56.453 54.840 -0.318 0.000 0.745 175 L CB -0.364 41.438 42.059 -0.429 0.000 0.900 175 L HN 0.109 nan 8.230 nan 0.000 0.435 176 F N -0.471 119.540 119.950 0.101 0.000 2.664 176 F HA 0.294 4.820 4.527 -0.001 0.000 0.296 176 F C 2.013 177.890 175.800 0.129 0.000 1.125 176 F CA 0.737 58.902 58.000 0.275 0.000 1.444 176 F CB -0.054 39.328 39.000 0.636 0.000 1.114 176 F HN 0.279 nan 8.300 nan 0.000 0.576 177 G N -0.546 108.382 108.800 0.213 0.000 2.284 177 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.247 177 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.247 177 G C 0.112 175.003 174.900 -0.015 0.000 1.012 177 G CA -0.168 44.931 45.100 -0.001 0.000 0.618 177 G HN 0.262 nan 8.290 nan 0.000 0.521 178 W N 2.738 124.182 121.300 0.240 0.000 2.190 178 W HA 0.532 5.191 4.660 -0.002 0.000 0.330 178 W C 1.342 177.960 176.519 0.165 0.000 1.299 178 W CA 0.123 57.533 57.345 0.108 0.000 1.215 178 W CB 0.621 30.023 29.460 -0.097 0.000 1.147 178 W HN 0.503 nan 8.180 nan 0.000 0.563 179 S N 0.784 116.674 115.700 0.316 0.000 2.600 179 S HA 0.007 4.476 4.470 -0.002 0.000 0.265 179 S C 1.089 175.839 174.600 0.249 0.000 1.325 179 S CA -0.251 58.098 58.200 0.248 0.000 1.002 179 S CB 1.320 64.615 63.200 0.158 0.000 0.921 179 S HN 0.722 nan 8.310 nan 0.000 0.554 180 E N 0.587 120.944 120.200 0.262 0.000 2.085 180 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 180 E C 1.717 178.360 176.600 0.072 0.000 0.994 180 E CA 1.191 57.730 56.400 0.231 0.000 0.801 180 E CB -0.301 29.532 29.700 0.221 0.000 0.743 180 E HN 0.767 nan 8.360 nan 0.000 0.453 181 L N 0.508 121.772 121.223 0.068 0.000 2.083 181 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 181 L C 2.446 179.311 176.870 -0.010 0.000 1.083 181 L CA 1.418 56.274 54.840 0.028 0.000 0.752 181 L CB -0.408 41.674 42.059 0.038 0.000 0.899 181 L HN 0.206 nan 8.230 nan 0.000 0.433 182 E N 0.120 120.331 120.200 0.018 0.000 2.072 182 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 182 E C 2.312 178.778 176.600 -0.223 0.000 0.985 182 E CA 1.161 57.557 56.400 -0.007 0.000 0.801 182 E CB -0.140 29.687 29.700 0.213 0.000 0.750 182 E HN 0.488 nan 8.360 nan 0.000 0.452 183 A N 1.337 123.942 122.820 -0.358 0.000 1.898 183 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 183 A C 1.313 178.626 177.584 -0.452 0.000 1.181 183 A CA 0.412 52.023 52.037 -0.710 0.000 0.620 183 A CB -0.493 17.654 19.000 -1.422 0.000 0.819 183 A HN 0.105 nan 8.150 nan 0.000 0.442 184 I N -0.131 120.291 120.570 -0.248 0.000 2.752 184 I HA 0.196 4.365 4.170 -0.002 0.000 0.289 184 I C 1.612 177.650 176.117 -0.133 0.000 1.197 184 I CA 1.292 62.514 61.300 -0.131 0.000 1.432 184 I CB 0.239 38.211 38.000 -0.046 0.000 1.359 184 I HN 0.556 nan 8.210 nan 0.000 0.571 185 G N 4.166 112.904 108.800 -0.105 0.000 2.225 185 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.254 185 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.254 185 G C 0.236 175.060 174.900 -0.128 0.000 0.988 185 G CA -0.357 44.690 45.100 -0.088 0.000 0.625 185 G HN 0.616 nan 8.290 nan 0.000 0.527 186 Q N 0.382 120.058 119.800 -0.207 0.000 2.260 186 Q HA 0.346 4.685 4.340 -0.002 0.000 0.242 186 Q C 0.146 176.020 176.000 -0.209 0.000 0.932 186 Q CA -0.761 54.891 55.803 -0.253 0.000 0.891 186 Q CB 0.814 29.294 28.738 -0.431 0.000 1.222 186 Q HN 0.265 nan 8.270 nan 0.000 0.453 187 N N 0.974 119.571 118.700 -0.173 0.000 2.492 187 N HA -0.072 4.667 4.740 -0.002 0.000 0.262 187 N C 0.768 176.167 175.510 -0.185 0.000 1.202 187 N CA 0.193 53.167 53.050 -0.126 0.000 0.926 187 N CB 1.414 39.849 38.487 -0.087 0.000 1.078 187 N HN 0.466 nan 8.380 nan 0.000 0.454 188 V N 3.979 123.805 119.914 -0.146 0.000 2.660 188 V HA -0.293 3.826 4.120 -0.002 0.000 0.257 188 V C 1.916 177.850 176.094 -0.266 0.000 1.088 188 V CA 2.321 64.499 62.300 -0.203 0.000 1.106 188 V CB -0.731 31.012 31.823 -0.135 0.000 0.686 188 V HN 0.845 nan 8.190 nan 0.000 0.481 189 N N 1.609 120.183 118.700 -0.212 0.000 2.519 189 N HA -0.200 4.539 4.740 -0.002 0.000 0.186 189 N C 1.557 176.979 175.510 -0.148 0.000 1.062 189 N CA 2.099 55.031 53.050 -0.196 0.000 0.910 189 N CB -1.131 37.302 38.487 -0.091 0.000 0.958 189 N HN 0.744 nan 8.380 nan 0.000 0.445 190 I N -2.922 117.541 120.570 -0.178 0.000 2.756 190 I HA -0.030 4.139 4.170 -0.002 0.000 0.262 190 I C 1.140 177.241 176.117 -0.027 0.000 1.225 190 I CA 0.988 62.207 61.300 -0.136 0.000 1.472 190 I CB -0.240 37.576 38.000 -0.307 0.000 1.094 190 I HN 0.013 nan 8.210 nan 0.000 0.454 191 L N 1.895 123.058 121.223 -0.100 0.000 2.611 191 L HA 0.337 4.676 4.340 -0.002 0.000 0.229 191 L C 0.602 177.523 176.870 0.085 0.000 1.137 191 L CA -0.100 54.732 54.840 -0.012 0.000 0.901 191 L CB -0.335 41.508 42.059 -0.358 0.000 1.098 191 L HN 0.444 nan 8.230 nan 0.000 0.456 192 M N -1.564 118.045 119.600 0.016 0.000 2.593 192 M HA 0.670 5.149 4.480 -0.002 0.000 0.290 192 M C -2.945 173.368 176.300 0.021 0.000 1.244 192 M CA -1.990 53.313 55.300 0.005 0.000 0.857 192 M CB 2.344 34.916 32.600 -0.047 0.000 1.738 192 M HN -0.344 nan 8.290 nan 0.000 0.461 193 P HA 0.190 nan 4.420 nan 0.000 0.274 193 P C -0.857 176.454 177.300 0.017 0.000 1.256 193 P CA -0.091 63.021 63.100 0.021 0.000 0.795 193 P CB 0.415 32.121 31.700 0.011 0.000 1.038 194 E N 1.375 121.586 120.200 0.018 0.000 2.398 194 E HA 0.057 4.406 4.350 -0.002 0.000 0.263 194 E C -1.258 175.354 176.600 0.020 0.000 1.046 194 E CA -1.181 55.228 56.400 0.015 0.000 0.908 194 E CB -0.143 29.564 29.700 0.012 0.000 0.963 194 E HN 0.412 nan 8.360 nan 0.000 0.431 195 P HA 0.044 nan 4.420 nan 0.000 0.251 195 P C 0.246 177.567 177.300 0.036 0.000 1.223 195 P CA 0.195 63.309 63.100 0.023 0.000 0.796 195 P CB 0.554 32.270 31.700 0.027 0.000 1.068 196 D N 0.922 121.366 120.400 0.072 0.000 2.149 196 D HA -0.178 4.461 4.640 -0.002 0.000 0.198 196 D C 2.057 178.394 176.300 0.062 0.000 0.990 196 D CA 1.018 55.102 54.000 0.140 0.000 0.839 196 D CB -0.301 40.599 40.800 0.168 0.000 0.948 196 D HN 0.202 nan 8.370 nan 0.000 0.460 197 R N 0.525 121.035 120.500 0.015 0.000 2.096 197 R HA -0.117 4.222 4.340 -0.002 0.000 0.240 197 R C 2.154 178.432 176.300 -0.036 0.000 1.139 197 R CA 1.756 57.846 56.100 -0.017 0.000 0.952 197 R CB -0.135 30.156 30.300 -0.015 0.000 0.854 197 R HN -0.035 nan 8.270 nan 0.000 0.436 198 S N -0.222 115.450 115.700 -0.047 0.000 2.428 198 S HA -0.004 4.465 4.470 -0.002 0.000 0.230 198 S C 1.596 176.111 174.600 -0.141 0.000 1.014 198 S CA 0.994 59.151 58.200 -0.072 0.000 0.957 198 S CB 0.003 63.171 63.200 -0.053 0.000 0.784 198 S HN 0.417 nan 8.310 nan 0.000 0.499 199 R N -0.421 119.942 120.500 -0.229 0.000 2.265 199 R HA 0.207 4.545 4.340 -0.002 0.000 0.194 199 R C 1.938 177.697 176.300 -0.902 0.000 0.931 199 R CA 0.122 55.910 56.100 -0.520 0.000 1.032 199 R CB -0.216 29.745 30.300 -0.564 0.000 0.980 199 R HN 0.438 nan 8.270 nan 0.000 0.497 200 H N 1.557 120.260 119.070 -0.612 0.000 2.387 200 H HA -0.120 4.434 4.556 -0.002 0.000 0.299 200 H C 0.786 175.960 175.328 -0.257 0.000 1.090 200 H CA 1.648 57.451 56.048 -0.408 0.000 1.332 200 H CB 0.399 30.110 29.762 -0.085 0.000 1.386 200 H HN 0.103 nan 8.280 nan 0.000 0.516 201 D N -0.197 120.120 120.400 -0.137 0.000 2.123 201 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 201 D C 2.460 178.670 176.300 -0.149 0.000 0.992 201 D CA 1.700 55.640 54.000 -0.099 0.000 0.833 201 D CB -0.327 40.443 40.800 -0.050 0.000 0.954 201 D HN 0.472 nan 8.370 nan 0.000 0.455 202 S N -0.489 115.073 115.700 -0.231 0.000 2.402 202 S HA -0.181 4.288 4.470 -0.002 0.000 0.229 202 S C 2.005 176.548 174.600 -0.095 0.000 1.021 202 S CA 0.547 58.647 58.200 -0.167 0.000 0.974 202 S CB -0.600 62.492 63.200 -0.182 0.000 0.800 202 S HN 0.177 nan 8.310 nan 0.000 0.484 203 Y N 2.034 122.223 120.300 -0.185 0.000 2.145 203 Y HA 0.116 4.666 4.550 -0.001 0.000 0.286 203 Y C 2.348 178.116 175.900 -0.220 0.000 1.145 203 Y CA -0.008 57.949 58.100 -0.238 0.000 1.148 203 Y CB -0.961 37.266 38.460 -0.389 0.000 0.981 203 Y HN 0.276 nan 8.280 nan 0.000 0.507 204 I N -0.293 120.193 120.570 -0.141 0.000 2.202 204 I HA -0.300 3.869 4.170 -0.002 0.000 0.242 204 I C 2.521 178.626 176.117 -0.020 0.000 1.091 204 I CA 1.672 62.878 61.300 -0.157 0.000 1.368 204 I CB -0.728 37.153 38.000 -0.199 0.000 1.058 204 I HN 0.215 nan 8.210 nan 0.000 0.410 205 S N 1.072 116.763 115.700 -0.016 0.000 2.370 205 S HA -0.177 4.292 4.470 -0.002 0.000 0.226 205 S C 2.176 176.793 174.600 0.028 0.000 1.033 205 S CA 0.784 58.991 58.200 0.012 0.000 1.011 205 S CB -0.390 62.817 63.200 0.011 0.000 0.852 205 S HN 0.292 nan 8.310 nan 0.000 0.457 206 R N 0.150 120.677 120.500 0.046 0.000 2.115 206 R HA 0.061 4.400 4.340 -0.002 0.000 0.230 206 R C 2.046 178.402 176.300 0.093 0.000 1.111 206 R CA 1.371 57.511 56.100 0.066 0.000 0.976 206 R CB -1.293 29.058 30.300 0.085 0.000 0.870 206 R HN 0.692 nan 8.270 nan 0.000 0.445 207 Y N 1.497 121.798 120.300 0.001 0.000 2.220 207 Y HA -0.105 4.444 4.550 -0.002 0.000 0.291 207 Y C 2.174 178.090 175.900 0.026 0.000 1.129 207 Y CA 1.396 59.500 58.100 0.006 0.000 1.161 207 Y CB 0.002 38.428 38.460 -0.058 0.000 0.997 207 Y HN -0.105 nan 8.280 nan 0.000 0.522 208 R N -1.012 119.468 120.500 -0.032 0.000 2.096 208 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 208 R C 2.053 178.279 176.300 -0.123 0.000 1.127 208 R CA 1.763 57.813 56.100 -0.082 0.000 0.968 208 R CB -0.540 29.769 30.300 0.016 0.000 0.861 208 R HN 0.290 nan 8.270 nan 0.000 0.440 209 T N -0.235 114.271 114.554 -0.079 0.000 2.812 209 T HA -0.091 4.258 4.350 -0.002 0.000 0.264 209 T C 1.942 176.588 174.700 -0.091 0.000 1.042 209 T CA 1.844 63.906 62.100 -0.063 0.000 1.140 209 T CB -0.055 68.798 68.868 -0.025 0.000 0.870 209 T HN 0.489 nan 8.240 nan 0.000 0.445 210 T N -0.307 114.178 114.554 -0.115 0.000 3.015 210 T HA 0.114 4.463 4.350 -0.002 0.000 0.250 210 T C 1.324 175.919 174.700 -0.174 0.000 1.057 210 T CA 0.781 62.821 62.100 -0.099 0.000 1.066 210 T CB -0.317 68.536 68.868 -0.025 0.000 0.959 210 T HN 0.410 nan 8.240 nan 0.000 0.488 211 S N 0.971 116.438 115.700 -0.388 0.000 3.521 211 S HA -0.157 4.312 4.470 -0.002 0.000 0.362 211 S C -0.814 173.678 174.600 -0.180 0.000 1.044 211 S CA 0.688 58.553 58.200 -0.559 0.000 1.091 211 S CB -2.642 60.355 63.200 -0.339 0.000 0.908 211 S HN 0.680 nan 8.310 nan 0.000 0.473 212 D N 3.078 123.448 120.400 -0.050 0.000 2.412 212 D HA 0.487 5.126 4.640 -0.002 0.000 0.224 212 D C -1.944 174.403 176.300 0.079 0.000 1.093 212 D CA -1.354 52.653 54.000 0.012 0.000 0.850 212 D CB 1.461 42.245 40.800 -0.028 0.000 1.046 212 D HN 0.316 nan 8.370 nan 0.000 0.507 213 P HA 0.310 nan 4.420 nan 0.000 0.279 213 P C -0.202 176.880 177.300 -0.364 0.000 1.252 213 P CA -0.245 62.842 63.100 -0.021 0.000 0.811 213 P CB 1.589 33.300 31.700 0.018 0.000 1.035 214 H N -0.265 118.765 119.070 -0.066 0.000 3.067 214 H HA 0.354 4.909 4.556 -0.002 0.000 0.241 214 H C 1.308 176.570 175.328 -0.109 0.000 0.961 214 H CA 0.377 56.374 56.048 -0.086 0.000 1.123 214 H CB 0.471 30.159 29.762 -0.123 0.000 1.448 214 H HN 0.189 nan 8.280 nan 0.000 0.457 215 I N 0.055 120.601 120.570 -0.040 0.000 4.338 215 I HA 0.132 4.301 4.170 -0.002 0.000 0.315 215 I C 0.027 176.099 176.117 -0.075 0.000 1.262 215 I CA 0.019 61.277 61.300 -0.070 0.000 1.298 215 I CB 0.928 38.869 38.000 -0.098 0.000 1.257 215 I HN -0.011 nan 8.210 nan 0.000 0.444 216 I N 3.030 123.518 120.570 -0.135 0.000 2.828 216 I HA -0.074 4.095 4.170 -0.002 0.000 0.292 216 I C 1.483 177.586 176.117 -0.024 0.000 1.206 216 I CA 1.263 62.503 61.300 -0.100 0.000 1.420 216 I CB 0.044 37.914 38.000 -0.216 0.000 1.368 216 I HN 0.511 nan 8.210 nan 0.000 0.556 217 G N 5.091 113.905 108.800 0.024 0.000 2.168 217 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.263 217 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.263 217 G C 0.613 175.533 174.900 0.033 0.000 0.977 217 G CA 0.770 45.892 45.100 0.038 0.000 0.659 217 G HN 0.659 nan 8.290 nan 0.000 0.533 218 I N -0.371 120.214 120.570 0.025 0.000 3.873 218 I HA 0.498 4.667 4.170 -0.002 0.000 0.284 218 I C 1.515 177.665 176.117 0.054 0.000 1.186 218 I CA 0.798 62.115 61.300 0.028 0.000 1.362 218 I CB 0.523 38.525 38.000 0.003 0.000 1.432 218 I HN 1.015 nan 8.210 nan 0.000 0.454 219 G N 2.220 111.030 108.800 0.018 0.000 2.716 219 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.686 219 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.686 219 G C -0.574 174.256 174.900 -0.118 0.000 1.337 219 G CA -0.524 44.547 45.100 -0.048 0.000 0.829 219 G HN 0.434 nan 8.290 nan 0.000 0.599 220 R N 0.436 120.700 120.500 -0.394 0.000 2.604 220 R HA 0.444 4.783 4.340 -0.002 0.000 0.261 220 R C -0.334 175.815 176.300 -0.251 0.000 1.080 220 R CA -1.157 54.817 56.100 -0.210 0.000 0.917 220 R CB 0.853 31.083 30.300 -0.117 0.000 1.252 220 R HN 0.565 nan 8.270 nan 0.000 0.456 221 I N 5.611 126.172 120.570 -0.015 0.000 2.436 221 I HA 0.170 4.339 4.170 -0.002 0.000 0.289 221 I C 0.664 176.772 176.117 -0.016 0.000 1.083 221 I CA 0.041 61.364 61.300 0.038 0.000 1.372 221 I CB 0.390 38.446 38.000 0.093 0.000 1.408 221 I HN 0.448 nan 8.210 nan 0.000 0.516 222 V N 3.530 123.425 119.914 -0.033 0.000 3.156 222 V HA 0.685 4.803 4.120 -0.002 0.000 0.311 222 V C -0.066 175.978 176.094 -0.083 0.000 1.208 222 V CA -0.674 61.596 62.300 -0.050 0.000 1.063 222 V CB 1.983 33.773 31.823 -0.054 0.000 1.098 222 V HN 0.632 nan 8.190 nan 0.000 0.452 223 T N 1.668 116.160 114.554 -0.103 0.000 2.749 223 T HA 0.704 5.053 4.350 -0.002 0.000 0.287 223 T C 0.277 174.814 174.700 -0.271 0.000 0.970 223 T CA 0.377 62.365 62.100 -0.187 0.000 0.980 223 T CB 0.845 69.648 68.868 -0.110 0.000 0.924 223 T HN 1.293 nan 8.240 nan 0.000 0.456 224 G N 1.992 110.416 108.800 -0.628 0.000 2.502 224 G HA2 0.632 4.591 3.960 -0.002 0.000 0.305 224 G HA3 0.632 4.591 3.960 -0.002 0.000 0.305 224 G C -0.918 173.743 174.900 -0.398 0.000 1.190 224 G CA -0.632 44.114 45.100 -0.590 0.000 0.933 224 G HN 0.628 nan 8.290 nan 0.000 0.503 225 K N -0.078 120.392 120.400 0.117 0.000 2.443 225 K HA 0.422 4.741 4.320 -0.002 0.000 0.252 225 K C 0.063 176.995 176.600 0.553 0.000 0.933 225 K CA -0.709 55.740 56.287 0.269 0.000 0.792 225 K CB 1.630 34.239 32.500 0.182 0.000 1.185 225 K HN 0.530 nan 8.250 nan 0.000 0.425 226 R N 1.918 122.701 120.500 0.472 0.000 2.546 226 R HA 0.262 4.601 4.340 -0.002 0.000 0.266 226 R C 1.142 177.550 176.300 0.179 0.000 1.086 226 R CA -0.656 55.677 56.100 0.387 0.000 1.160 226 R CB 0.575 30.979 30.300 0.172 0.000 1.138 226 R HN 0.639 nan 8.270 nan 0.000 0.567 227 R N 1.125 121.536 120.500 -0.149 0.000 2.139 227 R HA -0.175 4.164 4.340 -0.002 0.000 0.243 227 R C 0.914 177.019 176.300 -0.324 0.000 1.145 227 R CA 2.254 57.946 56.100 -0.681 0.000 0.976 227 R CB -0.148 29.355 30.300 -1.329 0.000 0.866 227 R HN 0.700 nan 8.270 nan 0.000 0.449 228 D N -1.647 118.652 120.400 -0.168 0.000 2.349 228 D HA 0.039 4.678 4.640 -0.002 0.000 0.224 228 D C 1.096 177.384 176.300 -0.020 0.000 1.029 228 D CA 0.893 54.835 54.000 -0.095 0.000 0.879 228 D CB 0.291 41.043 40.800 -0.080 0.000 0.906 228 D HN 0.398 nan 8.370 nan 0.000 0.528 229 G N 0.086 108.902 108.800 0.026 0.000 2.217 229 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.246 229 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.246 229 G C 0.542 175.491 174.900 0.081 0.000 0.990 229 G CA 0.507 45.645 45.100 0.063 0.000 0.627 229 G HN 0.793 nan 8.290 nan 0.000 0.522 230 T N 0.115 114.721 114.554 0.087 0.000 2.868 230 T HA 0.604 4.952 4.350 -0.002 0.000 0.292 230 T C 0.490 175.299 174.700 0.182 0.000 1.028 230 T CA 0.749 62.913 62.100 0.106 0.000 1.059 230 T CB 1.736 70.655 68.868 0.085 0.000 0.991 230 T HN 1.237 nan 8.240 nan 0.000 0.531 231 T N -0.352 114.298 114.554 0.160 0.000 2.950 231 T HA 0.781 5.130 4.350 -0.002 0.000 0.288 231 T C -0.706 174.125 174.700 0.220 0.000 1.035 231 T CA -1.044 61.135 62.100 0.131 0.000 1.028 231 T CB 1.184 70.069 68.868 0.029 0.000 1.109 231 T HN 0.978 nan 8.240 nan 0.000 0.514 232 F N -1.689 118.269 119.950 0.013 0.000 2.665 232 F HA 0.723 5.249 4.527 -0.002 0.000 0.308 232 F C -3.267 172.536 175.800 0.005 0.000 1.112 232 F CA -2.534 55.462 58.000 -0.008 0.000 0.972 232 F CB 0.775 39.747 39.000 -0.047 0.000 1.295 232 F HN 0.434 nan 8.300 nan 0.000 0.440 233 P HA 0.432 nan 4.420 nan 0.000 0.275 233 P C -1.200 176.177 177.300 0.128 0.000 1.227 233 P CA -0.149 62.971 63.100 0.033 0.000 0.781 233 P CB 1.560 33.301 31.700 0.068 0.000 0.906 234 M N 0.332 119.969 119.600 0.062 0.000 2.520 234 M HA 0.433 4.912 4.480 -0.002 0.000 0.280 234 M C -0.989 175.394 176.300 0.138 0.000 1.232 234 M CA -0.895 54.495 55.300 0.151 0.000 0.892 234 M CB 2.641 35.348 32.600 0.178 0.000 1.728 234 M HN 0.267 nan 8.290 nan 0.000 0.475 235 H N 2.018 121.141 119.070 0.087 0.000 2.458 235 H HA 0.715 5.270 4.556 -0.002 0.000 0.330 235 H C -2.142 173.245 175.328 0.099 0.000 1.111 235 H CA -0.601 55.491 56.048 0.074 0.000 1.245 235 H CB 1.893 31.693 29.762 0.063 0.000 1.456 235 H HN 0.710 nan 8.280 nan 0.000 0.488 236 L N 3.625 124.599 121.223 -0.415 0.000 2.385 236 L HA 0.295 4.634 4.340 -0.002 0.000 0.273 236 L C -0.744 176.018 176.870 -0.180 0.000 0.990 236 L CA -0.265 54.487 54.840 -0.146 0.000 0.821 236 L CB 1.818 43.818 42.059 -0.099 0.000 1.279 236 L HN 0.547 nan 8.230 nan 0.000 0.412 237 S N 5.578 121.334 115.700 0.094 0.000 2.482 237 S HA 0.885 5.354 4.470 -0.002 0.000 0.303 237 S C -0.690 174.033 174.600 0.206 0.000 1.091 237 S CA -0.635 57.664 58.200 0.164 0.000 1.057 237 S CB 0.743 64.104 63.200 0.268 0.000 1.031 237 S HN 0.547 nan 8.310 nan 0.000 0.485 238 I N 1.260 121.917 120.570 0.144 0.000 2.730 238 I HA 0.944 5.113 4.170 -0.002 0.000 0.298 238 I C 0.088 176.306 176.117 0.169 0.000 1.089 238 I CA -1.082 60.304 61.300 0.144 0.000 1.041 238 I CB 2.036 40.062 38.000 0.043 0.000 1.235 238 I HN 0.699 nan 8.210 nan 0.000 0.423 239 G N 2.458 111.394 108.800 0.226 0.000 2.605 239 G HA2 0.611 4.570 3.960 -0.002 0.000 0.296 239 G HA3 0.611 4.570 3.960 -0.002 0.000 0.296 239 G C -2.001 173.048 174.900 0.248 0.000 1.304 239 G CA -0.549 44.682 45.100 0.217 0.000 0.941 239 G HN 0.834 nan 8.290 nan 0.000 0.475 240 E N -0.513 119.796 120.200 0.181 0.000 2.256 240 E HA 0.660 5.009 4.350 -0.002 0.000 0.267 240 E C -0.792 175.813 176.600 0.008 0.000 0.892 240 E CA -0.779 55.656 56.400 0.059 0.000 0.775 240 E CB 1.595 31.376 29.700 0.135 0.000 1.207 240 E HN 0.469 nan 8.360 nan 0.000 0.420 241 M N 0.617 120.176 119.600 -0.070 0.000 2.813 241 M HA 0.422 4.901 4.480 -0.002 0.000 0.270 241 M C -1.438 174.858 176.300 -0.007 0.000 1.267 241 M CA -0.943 54.350 55.300 -0.013 0.000 0.822 241 M CB 1.174 33.790 32.600 0.027 0.000 1.671 241 M HN 0.173 nan 8.290 nan 0.000 0.468 242 Q N 0.547 120.364 119.800 0.029 0.000 2.309 242 Q HA 0.789 5.128 4.340 -0.002 0.000 0.264 242 Q C -1.274 174.784 176.000 0.098 0.000 1.008 242 Q CA -0.375 55.463 55.803 0.058 0.000 0.853 242 Q CB 2.294 31.045 28.738 0.021 0.000 1.314 242 Q HN 0.860 nan 8.270 nan 0.000 0.448 243 S N -0.201 115.608 115.700 0.182 0.000 2.614 243 S HA 0.528 4.997 4.470 -0.002 0.000 0.275 243 S C 0.167 174.854 174.600 0.144 0.000 1.161 243 S CA 0.349 58.611 58.200 0.105 0.000 0.969 243 S CB 0.918 64.092 63.200 -0.044 0.000 1.059 243 S HN 0.882 nan 8.310 nan 0.000 0.482 244 G N 2.777 111.620 108.800 0.072 0.000 2.341 244 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.292 244 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.292 244 G C 1.338 176.277 174.900 0.065 0.000 1.021 244 G CA 0.958 46.097 45.100 0.065 0.000 0.905 244 G HN 2.274 nan 8.290 nan 0.000 0.508 245 G N -1.991 106.840 108.800 0.053 0.000 2.184 245 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.264 245 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.264 245 G C 0.085 174.993 174.900 0.013 0.000 0.975 245 G CA 1.040 46.157 45.100 0.029 0.000 0.642 245 G HN 0.973 nan 8.290 nan 0.000 0.536 246 E N 0.538 120.757 120.200 0.032 0.000 2.244 246 E HA 0.510 4.859 4.350 -0.002 0.000 0.266 246 E C -2.633 173.857 176.600 -0.182 0.000 0.914 246 E CA -1.991 54.361 56.400 -0.079 0.000 0.794 246 E CB 2.425 32.055 29.700 -0.118 0.000 1.210 246 E HN 0.154 nan 8.360 nan 0.000 0.414 247 P HA 0.270 nan 4.420 nan 0.000 0.279 247 P C -1.107 175.710 177.300 -0.804 0.000 1.239 247 P CA -0.055 62.775 63.100 -0.450 0.000 0.789 247 P CB 0.404 31.856 31.700 -0.413 0.000 0.933 248 Y N 0.937 120.958 120.300 -0.465 0.000 2.545 248 Y HA 0.560 5.109 4.550 -0.002 0.000 0.348 248 Y C -0.173 175.364 175.900 -0.605 0.000 1.002 248 Y CA -0.586 57.284 58.100 -0.383 0.000 1.039 248 Y CB 1.830 40.197 38.460 -0.155 0.000 1.271 248 Y HN 0.184 nan 8.280 nan 0.000 0.467 249 F N 0.352 120.394 119.950 0.154 0.000 2.507 249 F HA 0.563 5.089 4.527 -0.002 0.000 0.325 249 F C -0.246 175.578 175.800 0.040 0.000 1.116 249 F CA -0.999 57.045 58.000 0.073 0.000 0.930 249 F CB 2.204 41.218 39.000 0.025 0.000 1.146 249 F HN 0.330 nan 8.300 nan 0.000 0.447 250 T N -0.113 114.545 114.554 0.174 0.000 2.771 250 T HA 0.780 5.129 4.350 -0.002 0.000 0.281 250 T C -0.097 174.507 174.700 -0.160 0.000 0.982 250 T CA -0.842 61.240 62.100 -0.030 0.000 0.978 250 T CB 1.516 70.413 68.868 0.048 0.000 0.930 250 T HN 0.866 nan 8.240 nan 0.000 0.447 251 G N 1.800 110.366 108.800 -0.391 0.000 2.495 251 G HA2 0.672 4.631 3.960 -0.002 0.000 0.318 251 G HA3 0.672 4.631 3.960 -0.002 0.000 0.318 251 G C -1.433 173.075 174.900 -0.653 0.000 1.257 251 G CA -0.888 44.024 45.100 -0.312 0.000 0.962 251 G HN 0.623 nan 8.290 nan 0.000 0.483 252 F N 1.015 121.016 119.950 0.084 0.000 2.493 252 F HA 0.533 5.059 4.527 -0.001 0.000 0.329 252 F C -0.053 175.815 175.800 0.114 0.000 1.126 252 F CA -0.914 57.139 58.000 0.088 0.000 0.937 252 F CB 2.817 41.865 39.000 0.080 0.000 1.146 252 F HN 0.213 nan 8.300 nan 0.000 0.442 253 V N 3.826 123.894 119.914 0.257 0.000 2.444 253 V HA 0.461 4.580 4.120 -0.002 0.000 0.294 253 V C -0.343 175.876 176.094 0.208 0.000 1.022 253 V CA -0.896 61.548 62.300 0.239 0.000 0.850 253 V CB 1.743 33.746 31.823 0.301 0.000 0.992 253 V HN 0.700 nan 8.190 nan 0.000 0.426 254 R N 3.067 123.695 120.500 0.213 0.000 2.229 254 R HA 0.309 4.648 4.340 -0.002 0.000 0.332 254 R C -0.526 175.866 176.300 0.153 0.000 0.989 254 R CA -0.603 55.592 56.100 0.159 0.000 0.842 254 R CB 0.812 31.206 30.300 0.158 0.000 1.119 254 R HN 0.759 nan 8.270 nan 0.000 0.456 255 D N 4.899 125.352 120.400 0.089 0.000 2.358 255 D HA -0.011 4.628 4.640 -0.002 0.000 0.258 255 D C 0.843 177.189 176.300 0.077 0.000 1.223 255 D CA 0.069 54.112 54.000 0.072 0.000 0.886 255 D CB 0.917 41.662 40.800 -0.092 0.000 1.120 255 D HN 0.618 nan 8.370 nan 0.000 0.482 256 L N 2.855 124.156 121.223 0.130 0.000 2.554 256 L HA 0.024 4.363 4.340 -0.002 0.000 0.226 256 L C 1.453 178.359 176.870 0.061 0.000 1.137 256 L CA 0.301 55.195 54.840 0.091 0.000 0.863 256 L CB -0.452 41.669 42.059 0.103 0.000 0.985 256 L HN 0.462 nan 8.230 nan 0.000 0.451 257 T N 0.000 114.587 114.554 0.054 0.000 3.816 257 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 257 T CA 0.000 62.116 62.100 0.027 0.000 1.349 257 T CB 0.000 68.882 68.868 0.023 0.000 0.612 257 T HN 0.000 nan 8.240 nan 0.000 0.658