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 2vv7_1_B DATA FIRST_RESID 151 DATA SEQUENCE TIPDAMIVID GHGIIQLFST AAERLFGWSE LEAIGQNVNI LMPEPDRSRH DATA SEQUENCE DSYISRYRTT SDPHIIGIGR IVTGKRRDGT TFPMHLSIGE MQSGGEPYFT DATA SEQUENCE GFVRDLTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.674 174.700 -0.043 0.000 1.109 151 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 151 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 152 I N 3.993 124.527 120.570 -0.061 0.000 2.428 152 I HA 0.452 4.621 4.170 -0.001 0.000 0.289 152 I C -2.293 173.834 176.117 0.017 0.000 1.019 152 I CA -2.142 59.095 61.300 -0.105 0.000 1.351 152 I CB 1.085 38.924 38.000 -0.268 0.000 1.412 152 I HN -0.110 nan 8.210 nan 0.000 0.513 153 P HA 0.040 nan 4.420 nan 0.000 0.268 153 P C -0.458 176.976 177.300 0.224 0.000 1.208 153 P CA -0.017 63.187 63.100 0.173 0.000 0.777 153 P CB 0.390 32.239 31.700 0.249 0.000 0.875 154 D N -0.005 120.478 120.400 0.139 0.000 2.350 154 D HA 0.027 4.666 4.640 -0.001 0.000 0.213 154 D C 0.237 176.582 176.300 0.076 0.000 1.031 154 D CA 0.058 54.128 54.000 0.117 0.000 0.861 154 D CB -0.333 40.505 40.800 0.063 0.000 0.926 154 D HN 0.271 nan 8.370 nan 0.000 0.520 155 A N 1.056 123.922 122.820 0.076 0.000 2.350 155 A HA 0.508 4.828 4.320 -0.001 0.000 0.293 155 A C -0.150 177.397 177.584 -0.062 0.000 1.231 155 A CA -0.469 51.571 52.037 0.006 0.000 0.883 155 A CB -0.070 18.959 19.000 0.048 0.000 1.133 155 A HN 0.355 nan 8.150 nan 0.000 0.533 156 M N 3.856 123.324 119.600 -0.219 0.000 2.327 156 M HA 0.686 5.165 4.480 -0.001 0.000 0.298 156 M C -2.028 174.051 176.300 -0.368 0.000 1.065 156 M CA -0.526 54.496 55.300 -0.463 0.000 0.916 156 M CB 1.417 33.647 32.600 -0.616 0.000 1.630 156 M HN 0.558 nan 8.290 nan 0.000 0.442 157 I N 4.412 124.784 120.570 -0.329 0.000 2.545 157 I HA 0.554 4.724 4.170 -0.001 0.000 0.292 157 I C -1.073 174.995 176.117 -0.081 0.000 1.040 157 I CA -0.969 60.243 61.300 -0.147 0.000 1.068 157 I CB 2.391 40.340 38.000 -0.085 0.000 1.251 157 I HN 0.366 nan 8.210 nan 0.000 0.424 158 V N 6.304 126.224 119.914 0.011 0.000 2.495 158 V HA 0.565 4.685 4.120 -0.001 0.000 0.298 158 V C -0.132 176.046 176.094 0.139 0.000 1.031 158 V CA -0.566 61.773 62.300 0.066 0.000 0.871 158 V CB 1.731 33.577 31.823 0.039 0.000 0.988 158 V HN 0.600 nan 8.190 nan 0.000 0.432 159 I N 0.817 121.512 120.570 0.209 0.000 2.957 159 I HA 0.826 4.996 4.170 -0.001 0.000 0.310 159 I C -0.278 176.005 176.117 0.277 0.000 1.063 159 I CA -0.855 60.575 61.300 0.217 0.000 1.033 159 I CB 2.105 40.217 38.000 0.186 0.000 1.230 159 I HN 0.627 nan 8.210 nan 0.000 0.447 160 D N 2.417 122.920 120.400 0.172 0.000 2.478 160 D HA 0.243 4.882 4.640 -0.001 0.000 0.274 160 D C 1.150 177.428 176.300 -0.036 0.000 1.234 160 D CA -0.317 53.628 54.000 -0.092 0.000 1.069 160 D CB 0.451 41.208 40.800 -0.072 0.000 1.113 160 D HN 0.777 nan 8.370 nan 0.000 0.571 161 G N -2.254 106.404 108.800 -0.236 0.000 2.848 161 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.208 161 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.208 161 G C 0.605 175.268 174.900 -0.396 0.000 1.152 161 G CA 0.142 45.142 45.100 -0.168 0.000 0.789 161 G HN 0.547 nan 8.290 nan 0.000 0.531 162 H N -0.492 118.603 119.070 0.042 0.000 2.528 162 H HA 0.241 4.797 4.556 -0.001 0.000 0.282 162 H C 1.839 177.186 175.328 0.032 0.000 1.097 162 H CA 0.206 56.269 56.048 0.025 0.000 1.121 162 H CB 0.668 30.429 29.762 -0.001 0.000 1.590 162 H HN 0.354 nan 8.280 nan 0.000 0.553 163 G N 1.487 110.355 108.800 0.114 0.000 2.143 163 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.249 163 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.249 163 G C 0.126 175.070 174.900 0.074 0.000 0.981 163 G CA -0.149 45.017 45.100 0.110 0.000 0.665 163 G HN 0.223 nan 8.290 nan 0.000 0.528 164 I N 1.387 122.007 120.570 0.082 0.000 2.395 164 I HA 0.347 4.517 4.170 -0.001 0.000 0.289 164 I C 1.285 177.425 176.117 0.040 0.000 1.023 164 I CA -1.171 60.151 61.300 0.037 0.000 1.350 164 I CB 0.986 39.016 38.000 0.049 0.000 1.409 164 I HN 0.037 nan 8.210 nan 0.000 0.507 165 I N 6.503 127.058 120.570 -0.024 0.000 2.556 165 I HA -0.042 4.127 4.170 -0.001 0.000 0.284 165 I C 1.282 177.414 176.117 0.024 0.000 1.114 165 I CA 0.119 61.413 61.300 -0.010 0.000 1.418 165 I CB 0.635 38.560 38.000 -0.126 0.000 1.394 165 I HN 0.554 nan 8.210 nan 0.000 0.552 166 Q N 6.020 125.867 119.800 0.078 0.000 2.402 166 Q HA 0.424 4.763 4.340 -0.001 0.000 0.231 166 Q C -0.231 175.804 176.000 0.058 0.000 0.888 166 Q CA 0.596 56.447 55.803 0.080 0.000 0.938 166 Q CB 1.247 30.061 28.738 0.128 0.000 1.086 166 Q HN 0.563 nan 8.270 nan 0.000 0.543 167 L N -0.326 120.946 121.223 0.082 0.000 2.545 167 L HA 0.446 4.785 4.340 -0.001 0.000 0.258 167 L C -1.658 175.322 176.870 0.183 0.000 0.942 167 L CA -0.690 54.204 54.840 0.091 0.000 0.855 167 L CB 2.443 44.520 42.059 0.030 0.000 1.374 167 L HN -0.122 nan 8.230 nan 0.000 0.411 168 F N 2.013 121.946 119.950 -0.028 0.000 2.828 168 F HA 0.359 4.886 4.527 -0.000 0.000 0.355 168 F C 0.398 176.204 175.800 0.010 0.000 1.200 168 F CA -0.579 57.411 58.000 -0.017 0.000 1.062 168 F CB 1.672 40.669 39.000 -0.005 0.000 1.351 168 F HN 0.468 nan 8.300 nan 0.000 0.504 169 S N 1.538 117.159 115.700 -0.132 0.000 2.596 169 S HA 0.147 4.616 4.470 -0.001 0.000 0.260 169 S C 1.384 175.955 174.600 -0.048 0.000 1.336 169 S CA 0.175 58.334 58.200 -0.069 0.000 0.993 169 S CB 1.055 64.198 63.200 -0.095 0.000 0.923 169 S HN 0.750 nan 8.310 nan 0.000 0.567 170 T N -1.167 113.387 114.554 0.001 0.000 2.788 170 T HA -0.063 4.287 4.350 -0.001 0.000 0.268 170 T C 1.944 176.649 174.700 0.008 0.000 1.044 170 T CA 1.076 63.193 62.100 0.029 0.000 1.139 170 T CB -1.053 67.832 68.868 0.029 0.000 0.867 170 T HN 0.905 nan 8.240 nan 0.000 0.454 171 A N 1.615 124.422 122.820 -0.021 0.000 2.014 171 A HA 0.477 4.797 4.320 -0.001 0.000 0.218 171 A C 2.757 180.308 177.584 -0.054 0.000 1.163 171 A CA 1.413 53.432 52.037 -0.030 0.000 0.652 171 A CB -1.184 17.806 19.000 -0.018 0.000 0.808 171 A HN 0.699 nan 8.150 nan 0.000 0.449 172 A N 0.091 122.829 122.820 -0.137 0.000 1.933 172 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 172 A C 1.900 179.461 177.584 -0.038 0.000 1.175 172 A CA 1.591 53.491 52.037 -0.228 0.000 0.628 172 A CB -0.451 17.998 19.000 -0.919 0.000 0.814 172 A HN 0.633 nan 8.150 nan 0.000 0.444 173 E N -0.736 119.489 120.200 0.042 0.000 2.051 173 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 173 E C 2.353 179.091 176.600 0.231 0.000 0.991 173 E CA 0.840 57.445 56.400 0.341 0.000 0.799 173 E CB -0.220 29.645 29.700 0.274 0.000 0.748 173 E HN 0.478 nan 8.360 nan 0.000 0.449 174 R N 0.760 121.315 120.500 0.091 0.000 2.094 174 R HA -0.199 4.140 4.340 -0.001 0.000 0.239 174 R C 2.482 178.757 176.300 -0.042 0.000 1.137 174 R CA 1.337 57.447 56.100 0.016 0.000 0.943 174 R CB -0.446 29.839 30.300 -0.025 0.000 0.850 174 R HN 0.148 nan 8.270 nan 0.000 0.433 175 L N -0.080 121.082 121.223 -0.101 0.000 2.005 175 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 175 L C 1.900 178.560 176.870 -0.350 0.000 1.072 175 L CA 1.825 56.453 54.840 -0.353 0.000 0.744 175 L CB -0.546 41.227 42.059 -0.476 0.000 0.895 175 L HN 0.106 nan 8.230 nan 0.000 0.433 176 F N -0.281 119.755 119.950 0.142 0.000 2.569 176 F HA 0.290 4.817 4.527 -0.001 0.000 0.295 176 F C 1.866 177.850 175.800 0.307 0.000 1.115 176 F CA 0.708 58.921 58.000 0.354 0.000 1.450 176 F CB -0.216 39.159 39.000 0.625 0.000 1.107 176 F HN 0.249 nan 8.300 nan 0.000 0.563 177 G N -0.623 108.396 108.800 0.365 0.000 2.132 177 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.234 177 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.234 177 G C -0.465 174.424 174.900 -0.019 0.000 0.989 177 G CA -0.457 44.703 45.100 0.100 0.000 0.676 177 G HN 0.261 nan 8.290 nan 0.000 0.522 178 W N 1.100 122.544 121.300 0.240 0.000 2.573 178 W HA 0.667 5.327 4.660 -0.001 0.000 0.326 178 W C 0.894 177.492 176.519 0.131 0.000 1.049 178 W CA -0.281 57.122 57.345 0.097 0.000 1.220 178 W CB 1.499 30.900 29.460 -0.098 0.000 1.373 178 W HN 0.504 nan 8.180 nan 0.000 0.507 179 S N 0.946 116.815 115.700 0.282 0.000 2.579 179 S HA -0.011 4.459 4.470 -0.001 0.000 0.275 179 S C 1.128 175.843 174.600 0.191 0.000 1.345 179 S CA -0.029 58.306 58.200 0.225 0.000 1.031 179 S CB 1.348 64.630 63.200 0.137 0.000 0.892 179 S HN 0.729 nan 8.310 nan 0.000 0.529 180 E N 1.694 122.030 120.200 0.226 0.000 2.160 180 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 180 E C 1.571 178.195 176.600 0.041 0.000 0.991 180 E CA 1.185 57.686 56.400 0.169 0.000 0.810 180 E CB -0.280 29.544 29.700 0.207 0.000 0.742 180 E HN 0.815 nan 8.360 nan 0.000 0.466 181 L N 0.381 121.640 121.223 0.061 0.000 2.265 181 L HA -0.159 4.181 4.340 -0.001 0.000 0.215 181 L C 1.874 178.752 176.870 0.014 0.000 1.117 181 L CA 1.325 56.185 54.840 0.034 0.000 0.782 181 L CB -0.326 41.761 42.059 0.045 0.000 0.914 181 L HN 0.259 nan 8.230 nan 0.000 0.441 182 E N -0.444 119.775 120.200 0.032 0.000 2.340 182 E HA 0.050 4.400 4.350 -0.001 0.000 0.198 182 E C 2.209 178.732 176.600 -0.128 0.000 0.961 182 E CA 0.645 57.078 56.400 0.055 0.000 0.905 182 E CB 0.113 29.982 29.700 0.283 0.000 0.884 182 E HN 0.377 nan 8.360 nan 0.000 0.491 183 A N 1.647 124.300 122.820 -0.279 0.000 1.929 183 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 183 A C 1.336 178.661 177.584 -0.433 0.000 1.176 183 A CA 0.317 51.960 52.037 -0.658 0.000 0.628 183 A CB -0.378 17.869 19.000 -1.254 0.000 0.816 183 A HN 0.078 nan 8.150 nan 0.000 0.444 184 I N -0.215 120.210 120.570 -0.241 0.000 2.618 184 I HA 0.319 4.489 4.170 -0.001 0.000 0.284 184 I C 1.525 177.572 176.117 -0.116 0.000 1.146 184 I CA 1.211 62.432 61.300 -0.131 0.000 1.425 184 I CB 0.659 38.630 38.000 -0.049 0.000 1.383 184 I HN 0.508 nan 8.210 nan 0.000 0.562 185 G N 4.084 112.828 108.800 -0.095 0.000 2.232 185 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.226 185 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.226 185 G C 0.222 175.056 174.900 -0.109 0.000 0.996 185 G CA -0.490 44.565 45.100 -0.075 0.000 0.626 185 G HN 0.565 nan 8.290 nan 0.000 0.509 186 Q N 0.372 120.061 119.800 -0.185 0.000 2.221 186 Q HA 0.372 4.712 4.340 -0.001 0.000 0.242 186 Q C -0.047 175.834 176.000 -0.198 0.000 0.940 186 Q CA -0.794 54.873 55.803 -0.227 0.000 0.896 186 Q CB 0.911 29.413 28.738 -0.393 0.000 1.226 186 Q HN 0.259 nan 8.270 nan 0.000 0.463 187 N N 0.712 119.311 118.700 -0.168 0.000 2.518 187 N HA -0.053 4.687 4.740 -0.001 0.000 0.266 187 N C 0.662 176.057 175.510 -0.192 0.000 1.196 187 N CA 0.156 53.130 53.050 -0.127 0.000 0.947 187 N CB 1.506 39.942 38.487 -0.086 0.000 1.098 187 N HN 0.432 nan 8.380 nan 0.000 0.450 188 V N 3.747 123.570 119.914 -0.153 0.000 2.720 188 V HA -0.253 3.867 4.120 -0.001 0.000 0.256 188 V C 1.850 177.765 176.094 -0.299 0.000 1.082 188 V CA 2.113 64.278 62.300 -0.224 0.000 1.101 188 V CB -0.755 30.977 31.823 -0.152 0.000 0.693 188 V HN 0.828 nan 8.190 nan 0.000 0.479 189 N N 1.758 120.313 118.700 -0.243 0.000 2.513 189 N HA -0.206 4.533 4.740 -0.001 0.000 0.187 189 N C 1.540 176.949 175.510 -0.170 0.000 1.056 189 N CA 2.103 55.018 53.050 -0.225 0.000 0.907 189 N CB -1.160 37.260 38.487 -0.112 0.000 0.954 189 N HN 0.740 nan 8.380 nan 0.000 0.445 190 I N -2.982 117.467 120.570 -0.202 0.000 2.916 190 I HA -0.019 4.151 4.170 -0.001 0.000 0.267 190 I C 0.953 177.027 176.117 -0.072 0.000 1.263 190 I CA 0.964 62.167 61.300 -0.161 0.000 1.471 190 I CB -0.262 37.541 38.000 -0.328 0.000 1.089 190 I HN 0.008 nan 8.210 nan 0.000 0.468 191 L N 2.057 123.197 121.223 -0.138 0.000 2.685 191 L HA 0.399 4.739 4.340 -0.001 0.000 0.233 191 L C 0.356 177.276 176.870 0.082 0.000 1.173 191 L CA -0.154 54.675 54.840 -0.020 0.000 0.961 191 L CB -0.292 41.531 42.059 -0.394 0.000 1.217 191 L HN 0.416 nan 8.230 nan 0.000 0.478 192 M N -1.750 117.857 119.600 0.012 0.000 2.484 192 M HA 0.685 5.165 4.480 -0.001 0.000 0.289 192 M C -3.035 173.273 176.300 0.014 0.000 1.206 192 M CA -1.854 53.446 55.300 -0.000 0.000 0.892 192 M CB 2.561 35.125 32.600 -0.060 0.000 1.712 192 M HN -0.335 nan 8.290 nan 0.000 0.462 193 P HA 0.284 nan 4.420 nan 0.000 0.278 193 P C -0.918 176.390 177.300 0.014 0.000 1.266 193 P CA -0.134 62.978 63.100 0.020 0.000 0.807 193 P CB 0.502 32.212 31.700 0.017 0.000 1.094 194 E N 1.095 121.303 120.200 0.014 0.000 2.404 194 E HA 0.069 4.419 4.350 -0.001 0.000 0.261 194 E C -1.285 175.325 176.600 0.017 0.000 1.074 194 E CA -1.113 55.294 56.400 0.011 0.000 0.917 194 E CB -0.106 29.598 29.700 0.007 0.000 0.965 194 E HN 0.415 nan 8.360 nan 0.000 0.433 195 P HA 0.032 nan 4.420 nan 0.000 0.251 195 P C 0.286 177.600 177.300 0.025 0.000 1.223 195 P CA 0.292 63.403 63.100 0.018 0.000 0.796 195 P CB 0.523 32.238 31.700 0.024 0.000 1.068 196 D N 0.845 121.284 120.400 0.066 0.000 2.123 196 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 196 D C 2.058 178.367 176.300 0.016 0.000 0.992 196 D CA 0.960 55.035 54.000 0.125 0.000 0.833 196 D CB -0.329 40.588 40.800 0.194 0.000 0.954 196 D HN 0.186 nan 8.370 nan 0.000 0.455 197 R N 0.729 121.228 120.500 -0.002 0.000 2.112 197 R HA -0.172 4.168 4.340 -0.001 0.000 0.242 197 R C 2.003 178.267 176.300 -0.060 0.000 1.137 197 R CA 2.210 58.289 56.100 -0.035 0.000 0.944 197 R CB -0.117 30.167 30.300 -0.027 0.000 0.857 197 R HN 0.227 nan 8.270 nan 0.000 0.435 198 S N -0.850 114.808 115.700 -0.070 0.000 2.558 198 S HA 0.110 4.580 4.470 -0.001 0.000 0.217 198 S C 1.489 175.999 174.600 -0.150 0.000 0.975 198 S CA -0.104 58.045 58.200 -0.084 0.000 0.912 198 S CB 0.214 63.381 63.200 -0.055 0.000 0.776 198 S HN 0.361 nan 8.310 nan 0.000 0.526 199 R N -0.203 120.151 120.500 -0.244 0.000 2.312 199 R HA 0.230 4.570 4.340 -0.001 0.000 0.205 199 R C 1.912 177.681 176.300 -0.885 0.000 0.904 199 R CA 0.157 55.961 56.100 -0.494 0.000 1.052 199 R CB -0.265 29.733 30.300 -0.503 0.000 1.014 199 R HN 0.536 nan 8.270 nan 0.000 0.503 200 H N 1.462 120.136 119.070 -0.659 0.000 2.357 200 H HA -0.097 4.459 4.556 -0.001 0.000 0.301 200 H C 0.828 175.963 175.328 -0.321 0.000 1.082 200 H CA 1.553 57.265 56.048 -0.561 0.000 1.342 200 H CB 0.456 30.099 29.762 -0.198 0.000 1.389 200 H HN 0.090 nan 8.280 nan 0.000 0.511 201 D N 0.013 120.310 120.400 -0.171 0.000 2.149 201 D HA -0.175 4.465 4.640 -0.001 0.000 0.194 201 D C 2.424 178.626 176.300 -0.163 0.000 1.001 201 D CA 1.787 55.714 54.000 -0.121 0.000 0.849 201 D CB -0.431 40.333 40.800 -0.061 0.000 0.939 201 D HN 0.464 nan 8.370 nan 0.000 0.449 202 S N -0.364 115.200 115.700 -0.227 0.000 2.402 202 S HA -0.192 4.277 4.470 -0.001 0.000 0.229 202 S C 2.057 176.620 174.600 -0.061 0.000 1.021 202 S CA 0.618 58.731 58.200 -0.144 0.000 0.974 202 S CB -0.551 62.564 63.200 -0.143 0.000 0.800 202 S HN 0.170 nan 8.310 nan 0.000 0.484 203 Y N 1.933 122.108 120.300 -0.207 0.000 2.163 203 Y HA 0.133 4.682 4.550 -0.001 0.000 0.288 203 Y C 2.387 178.143 175.900 -0.241 0.000 1.136 203 Y CA -0.033 57.913 58.100 -0.256 0.000 1.147 203 Y CB -1.132 37.075 38.460 -0.422 0.000 0.987 203 Y HN 0.257 nan 8.280 nan 0.000 0.509 204 I N -0.062 120.408 120.570 -0.166 0.000 2.208 204 I HA -0.340 3.829 4.170 -0.001 0.000 0.245 204 I C 2.464 178.556 176.117 -0.042 0.000 1.097 204 I CA 1.930 63.123 61.300 -0.179 0.000 1.363 204 I CB -0.630 37.237 38.000 -0.221 0.000 1.051 204 I HN 0.227 nan 8.210 nan 0.000 0.413 205 S N 0.809 116.492 115.700 -0.028 0.000 2.406 205 S HA -0.193 4.277 4.470 -0.001 0.000 0.228 205 S C 2.053 176.663 174.600 0.018 0.000 1.020 205 S CA 0.858 59.057 58.200 -0.002 0.000 0.965 205 S CB -0.417 62.782 63.200 -0.002 0.000 0.798 205 S HN 0.337 nan 8.310 nan 0.000 0.488 206 R N 0.445 120.972 120.500 0.044 0.000 2.081 206 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 206 R C 2.146 178.495 176.300 0.083 0.000 1.131 206 R CA 1.591 57.731 56.100 0.067 0.000 0.960 206 R CB -1.102 29.260 30.300 0.103 0.000 0.856 206 R HN 0.534 nan 8.270 nan 0.000 0.436 207 Y N 1.070 121.367 120.300 -0.004 0.000 2.145 207 Y HA -0.158 4.392 4.550 -0.001 0.000 0.286 207 Y C 1.931 177.844 175.900 0.021 0.000 1.145 207 Y CA 1.953 60.050 58.100 -0.005 0.000 1.148 207 Y CB -0.187 38.229 38.460 -0.073 0.000 0.981 207 Y HN 0.022 nan 8.280 nan 0.000 0.507 208 R N -0.894 119.541 120.500 -0.109 0.000 2.105 208 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 208 R C 2.072 178.274 176.300 -0.163 0.000 1.135 208 R CA 1.868 57.881 56.100 -0.145 0.000 0.967 208 R CB -0.723 29.572 30.300 -0.007 0.000 0.861 208 R HN 0.345 nan 8.270 nan 0.000 0.442 209 T N -0.110 114.380 114.554 -0.107 0.000 2.737 209 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 209 T C 2.024 176.658 174.700 -0.109 0.000 1.038 209 T CA 1.955 64.006 62.100 -0.082 0.000 1.144 209 T CB -0.200 68.647 68.868 -0.035 0.000 0.866 209 T HN 0.509 nan 8.240 nan 0.000 0.434 210 T N -1.040 113.436 114.554 -0.130 0.000 3.040 210 T HA 0.165 4.515 4.350 -0.001 0.000 0.252 210 T C 1.255 175.860 174.700 -0.159 0.000 1.064 210 T CA 0.654 62.695 62.100 -0.098 0.000 1.110 210 T CB -0.168 68.682 68.868 -0.031 0.000 0.921 210 T HN 0.195 nan 8.240 nan 0.000 0.480 211 S N 1.283 116.764 115.700 -0.364 0.000 3.561 211 S HA -0.115 4.355 4.470 -0.001 0.000 0.318 211 S C -0.756 173.815 174.600 -0.050 0.000 1.181 211 S CA 0.785 58.721 58.200 -0.440 0.000 0.916 211 S CB -1.702 61.364 63.200 -0.224 0.000 0.966 211 S HN 0.711 nan 8.310 nan 0.000 0.550 212 D N 2.167 122.599 120.400 0.052 0.000 2.472 212 D HA 0.376 5.016 4.640 -0.001 0.000 0.234 212 D C -1.831 174.573 176.300 0.174 0.000 1.088 212 D CA -1.314 52.744 54.000 0.097 0.000 0.882 212 D CB 1.163 41.958 40.800 -0.010 0.000 1.037 212 D HN 0.191 nan 8.370 nan 0.000 0.520 213 P HA 0.172 nan 4.420 nan 0.000 0.274 213 P C 0.178 177.389 177.300 -0.147 0.000 1.231 213 P CA -0.148 62.967 63.100 0.025 0.000 0.790 213 P CB 1.629 33.271 31.700 -0.095 0.000 0.951 214 H N 0.147 119.159 119.070 -0.097 0.000 2.516 214 H HA 0.276 4.832 4.556 -0.001 0.000 0.284 214 H C 1.449 176.699 175.328 -0.128 0.000 0.999 214 H CA 0.957 56.935 56.048 -0.117 0.000 1.303 214 H CB 0.360 30.016 29.762 -0.177 0.000 1.452 214 H HN 0.268 nan 8.280 nan 0.000 0.530 215 I N -0.514 120.021 120.570 -0.058 0.000 4.398 215 I HA 0.090 4.259 4.170 -0.001 0.000 0.310 215 I C -0.053 176.015 176.117 -0.081 0.000 1.232 215 I CA 0.025 61.279 61.300 -0.077 0.000 1.312 215 I CB 0.979 38.921 38.000 -0.098 0.000 1.347 215 I HN -0.033 nan 8.210 nan 0.000 0.454 216 I N 2.775 123.264 120.570 -0.135 0.000 2.741 216 I HA -0.012 4.157 4.170 -0.001 0.000 0.288 216 I C 1.450 177.545 176.117 -0.037 0.000 1.192 216 I CA 1.225 62.468 61.300 -0.095 0.000 1.426 216 I CB 0.128 38.019 38.000 -0.182 0.000 1.367 216 I HN 0.503 nan 8.210 nan 0.000 0.563 217 G N 4.955 113.754 108.800 -0.000 0.000 2.168 217 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.263 217 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.263 217 G C 0.518 175.425 174.900 0.012 0.000 0.977 217 G CA 0.734 45.840 45.100 0.011 0.000 0.659 217 G HN 0.650 nan 8.290 nan 0.000 0.533 218 I N -0.765 119.811 120.570 0.010 0.000 3.746 218 I HA 0.556 4.726 4.170 -0.001 0.000 0.262 218 I C 1.389 177.536 176.117 0.051 0.000 1.153 218 I CA 0.825 62.136 61.300 0.019 0.000 1.395 218 I CB 0.673 38.672 38.000 -0.003 0.000 1.589 218 I HN 1.128 nan 8.210 nan 0.000 0.441 219 G N 1.885 110.691 108.800 0.010 0.000 2.629 219 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.686 219 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.686 219 G C -0.827 174.002 174.900 -0.119 0.000 1.232 219 G CA -0.668 44.404 45.100 -0.047 0.000 0.803 219 G HN 0.401 nan 8.290 nan 0.000 0.638 220 R N -0.091 120.183 120.500 -0.377 0.000 2.629 220 R HA 0.539 4.879 4.340 -0.001 0.000 0.266 220 R C -0.620 175.550 176.300 -0.217 0.000 1.051 220 R CA -1.093 54.894 56.100 -0.187 0.000 0.895 220 R CB 1.164 31.398 30.300 -0.110 0.000 1.246 220 R HN 0.636 nan 8.270 nan 0.000 0.459 221 I N 4.881 125.444 120.570 -0.012 0.000 2.371 221 I HA 0.327 4.497 4.170 -0.001 0.000 0.290 221 I C 0.394 176.502 176.117 -0.015 0.000 1.028 221 I CA -0.466 60.850 61.300 0.027 0.000 1.345 221 I CB 1.227 39.281 38.000 0.090 0.000 1.407 221 I HN 0.405 nan 8.210 nan 0.000 0.501 222 V N 1.881 121.775 119.914 -0.033 0.000 3.103 222 V HA 0.670 4.789 4.120 -0.001 0.000 0.311 222 V C -0.411 175.632 176.094 -0.085 0.000 1.322 222 V CA -0.600 61.671 62.300 -0.048 0.000 1.063 222 V CB 2.039 33.834 31.823 -0.046 0.000 1.090 222 V HN 0.601 nan 8.190 nan 0.000 0.462 223 T N 0.931 115.421 114.554 -0.106 0.000 2.807 223 T HA 0.794 5.144 4.350 -0.001 0.000 0.279 223 T C 0.094 174.635 174.700 -0.265 0.000 0.993 223 T CA 0.193 62.177 62.100 -0.194 0.000 0.970 223 T CB 1.194 69.992 68.868 -0.115 0.000 0.950 223 T HN 1.344 nan 8.240 nan 0.000 0.441 224 G N 1.429 109.858 108.800 -0.618 0.000 2.471 224 G HA2 0.691 4.651 3.960 -0.001 0.000 0.332 224 G HA3 0.691 4.651 3.960 -0.001 0.000 0.332 224 G C -1.236 173.432 174.900 -0.387 0.000 1.176 224 G CA -0.724 44.045 45.100 -0.551 0.000 0.949 224 G HN 0.651 nan 8.290 nan 0.000 0.488 225 K N 0.425 120.907 120.400 0.136 0.000 2.471 225 K HA 0.380 4.700 4.320 -0.001 0.000 0.252 225 K C 0.002 176.915 176.600 0.522 0.000 0.938 225 K CA -0.678 55.770 56.287 0.269 0.000 0.796 225 K CB 1.619 34.225 32.500 0.178 0.000 1.161 225 K HN 0.511 nan 8.250 nan 0.000 0.425 226 R N 1.910 122.693 120.500 0.472 0.000 2.583 226 R HA 0.173 4.513 4.340 -0.001 0.000 0.268 226 R C 1.303 177.778 176.300 0.292 0.000 1.101 226 R CA -0.335 56.010 56.100 0.408 0.000 1.180 226 R CB 0.579 30.998 30.300 0.198 0.000 1.128 226 R HN 0.659 nan 8.270 nan 0.000 0.568 227 R N 1.207 121.791 120.500 0.141 0.000 2.103 227 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 227 R C 1.165 177.421 176.300 -0.072 0.000 1.142 227 R CA 2.433 58.439 56.100 -0.157 0.000 0.960 227 R CB -0.232 29.602 30.300 -0.775 0.000 0.858 227 R HN 0.731 nan 8.270 nan 0.000 0.439 228 D N -1.589 118.787 120.400 -0.041 0.000 2.363 228 D HA 0.024 4.663 4.640 -0.001 0.000 0.226 228 D C 1.150 177.464 176.300 0.023 0.000 1.020 228 D CA 1.016 54.999 54.000 -0.028 0.000 0.892 228 D CB 0.165 40.947 40.800 -0.030 0.000 0.900 228 D HN 0.493 nan 8.370 nan 0.000 0.531 229 G N -0.139 108.704 108.800 0.071 0.000 2.213 229 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.236 229 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.236 229 G C 0.491 175.448 174.900 0.095 0.000 0.991 229 G CA 0.344 45.495 45.100 0.085 0.000 0.629 229 G HN 0.786 nan 8.290 nan 0.000 0.517 230 T N 0.485 115.099 114.554 0.101 0.000 2.913 230 T HA 0.583 4.933 4.350 -0.001 0.000 0.297 230 T C 0.510 175.318 174.700 0.180 0.000 1.029 230 T CA 0.753 62.919 62.100 0.110 0.000 1.104 230 T CB 1.718 70.635 68.868 0.082 0.000 0.964 230 T HN 1.250 nan 8.240 nan 0.000 0.532 231 T N 0.055 114.703 114.554 0.157 0.000 2.940 231 T HA 0.770 5.120 4.350 -0.001 0.000 0.288 231 T C -0.592 174.250 174.700 0.238 0.000 1.033 231 T CA -1.080 61.112 62.100 0.153 0.000 1.033 231 T CB 1.075 69.969 68.868 0.042 0.000 1.079 231 T HN 0.889 nan 8.240 nan 0.000 0.496 232 F N -1.384 118.573 119.950 0.012 0.000 2.631 232 F HA 0.758 5.285 4.527 -0.001 0.000 0.308 232 F C -3.157 172.646 175.800 0.006 0.000 1.097 232 F CA -2.797 55.199 58.000 -0.007 0.000 0.952 232 F CB 1.048 40.020 39.000 -0.046 0.000 1.307 232 F HN 0.399 nan 8.300 nan 0.000 0.450 233 P HA 0.340 nan 4.420 nan 0.000 0.276 233 P C -1.211 176.157 177.300 0.113 0.000 1.230 233 P CA -0.106 63.014 63.100 0.034 0.000 0.776 233 P CB 1.478 33.221 31.700 0.072 0.000 0.888 234 M N 0.604 120.228 119.600 0.041 0.000 2.470 234 M HA 0.425 4.905 4.480 -0.001 0.000 0.285 234 M C -0.874 175.501 176.300 0.124 0.000 1.213 234 M CA -0.894 54.484 55.300 0.130 0.000 0.901 234 M CB 2.690 35.361 32.600 0.120 0.000 1.718 234 M HN 0.258 nan 8.290 nan 0.000 0.469 235 H N 2.552 121.672 119.070 0.083 0.000 2.562 235 H HA 0.578 5.134 4.556 -0.000 0.000 0.314 235 H C -2.021 173.365 175.328 0.097 0.000 1.079 235 H CA -0.531 55.559 56.048 0.070 0.000 1.349 235 H CB 1.636 31.434 29.762 0.059 0.000 1.432 235 H HN 0.722 nan 8.280 nan 0.000 0.479 236 L N 5.004 125.990 121.223 -0.396 0.000 2.313 236 L HA 0.289 4.628 4.340 -0.001 0.000 0.283 236 L C -0.721 176.001 176.870 -0.247 0.000 1.013 236 L CA -0.311 54.423 54.840 -0.176 0.000 0.816 236 L CB 1.399 43.398 42.059 -0.099 0.000 1.236 236 L HN 0.607 nan 8.230 nan 0.000 0.419 237 S N 5.190 120.909 115.700 0.032 0.000 2.536 237 S HA 0.878 5.348 4.470 -0.001 0.000 0.298 237 S C -0.524 174.181 174.600 0.176 0.000 1.083 237 S CA -0.756 57.498 58.200 0.091 0.000 0.995 237 S CB 1.564 64.859 63.200 0.159 0.000 1.058 237 S HN 0.502 nan 8.310 nan 0.000 0.488 238 I N 1.054 121.701 120.570 0.127 0.000 2.686 238 I HA 0.692 4.862 4.170 -0.001 0.000 0.295 238 I C 0.293 176.507 176.117 0.162 0.000 1.114 238 I CA -0.807 60.590 61.300 0.162 0.000 1.038 238 I CB 2.515 40.550 38.000 0.059 0.000 1.238 238 I HN 0.896 nan 8.210 nan 0.000 0.420 239 G N 2.895 111.837 108.800 0.238 0.000 2.537 239 G HA2 0.614 4.574 3.960 -0.001 0.000 0.308 239 G HA3 0.614 4.574 3.960 -0.001 0.000 0.308 239 G C -1.743 173.300 174.900 0.238 0.000 1.237 239 G CA -0.370 44.847 45.100 0.195 0.000 0.968 239 G HN 0.612 nan 8.290 nan 0.000 0.481 240 E N -0.247 120.054 120.200 0.169 0.000 2.199 240 E HA 0.617 4.966 4.350 -0.001 0.000 0.269 240 E C -0.165 176.434 176.600 -0.001 0.000 0.899 240 E CA -0.647 55.790 56.400 0.061 0.000 0.772 240 E CB 1.492 31.293 29.700 0.168 0.000 1.155 240 E HN 0.603 nan 8.360 nan 0.000 0.408 241 M N 1.184 120.734 119.600 -0.083 0.000 2.704 241 M HA 0.547 5.026 4.480 -0.001 0.000 0.284 241 M C -1.426 174.863 176.300 -0.017 0.000 1.275 241 M CA -1.008 54.281 55.300 -0.018 0.000 0.811 241 M CB 2.354 34.965 32.600 0.017 0.000 1.741 241 M HN 0.159 nan 8.290 nan 0.000 0.458 242 Q N 0.954 120.771 119.800 0.028 0.000 2.347 242 Q HA 0.672 5.011 4.340 -0.001 0.000 0.271 242 Q C -1.668 174.383 176.000 0.084 0.000 1.064 242 Q CA -0.489 55.354 55.803 0.065 0.000 0.800 242 Q CB 2.405 31.157 28.738 0.023 0.000 1.304 242 Q HN 0.861 nan 8.270 nan 0.000 0.438 243 S N -0.385 115.410 115.700 0.159 0.000 2.572 243 S HA 0.554 5.024 4.470 -0.001 0.000 0.274 243 S C 0.323 175.000 174.600 0.128 0.000 1.150 243 S CA 0.408 58.646 58.200 0.064 0.000 0.944 243 S CB 0.999 64.117 63.200 -0.136 0.000 1.071 243 S HN 0.923 nan 8.310 nan 0.000 0.479 244 G N 2.652 111.489 108.800 0.062 0.000 2.296 244 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.282 244 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.282 244 G C 1.339 176.282 174.900 0.073 0.000 1.014 244 G CA 1.014 46.153 45.100 0.065 0.000 0.812 244 G HN 2.277 nan 8.290 nan 0.000 0.508 245 G N -2.067 106.771 108.800 0.064 0.000 2.159 245 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.256 245 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.256 245 G C 0.037 174.956 174.900 0.033 0.000 0.977 245 G CA 0.919 46.043 45.100 0.041 0.000 0.652 245 G HN 0.914 nan 8.290 nan 0.000 0.531 246 E N 0.615 120.855 120.200 0.067 0.000 2.207 246 E HA 0.521 4.871 4.350 -0.001 0.000 0.270 246 E C -2.503 174.031 176.600 -0.110 0.000 0.927 246 E CA -2.103 54.276 56.400 -0.035 0.000 0.799 246 E CB 2.262 31.931 29.700 -0.052 0.000 1.172 246 E HN 0.186 nan 8.360 nan 0.000 0.404 247 P HA 0.266 nan 4.420 nan 0.000 0.279 247 P C -1.094 175.779 177.300 -0.711 0.000 1.239 247 P CA -0.128 62.735 63.100 -0.396 0.000 0.789 247 P CB 0.448 31.925 31.700 -0.371 0.000 0.933 248 Y N 1.152 121.163 120.300 -0.483 0.000 2.545 248 Y HA 0.536 5.086 4.550 -0.001 0.000 0.348 248 Y C -0.071 175.453 175.900 -0.627 0.000 1.002 248 Y CA -0.595 57.271 58.100 -0.391 0.000 1.039 248 Y CB 1.799 40.169 38.460 -0.151 0.000 1.271 248 Y HN 0.194 nan 8.280 nan 0.000 0.467 249 F N 0.409 120.460 119.950 0.168 0.000 2.507 249 F HA 0.527 5.053 4.527 -0.001 0.000 0.325 249 F C -0.160 175.696 175.800 0.094 0.000 1.116 249 F CA -1.017 57.048 58.000 0.108 0.000 0.930 249 F CB 2.131 41.166 39.000 0.059 0.000 1.146 249 F HN 0.340 nan 8.300 nan 0.000 0.447 250 T N -0.018 114.685 114.554 0.248 0.000 2.770 250 T HA 0.699 5.049 4.350 -0.001 0.000 0.297 250 T C -0.048 174.729 174.700 0.128 0.000 0.997 250 T CA -0.788 61.386 62.100 0.122 0.000 0.949 250 T CB 1.107 70.081 68.868 0.178 0.000 0.941 250 T HN 0.840 nan 8.240 nan 0.000 0.457 251 G N 2.427 111.206 108.800 -0.035 0.000 2.379 251 G HA2 0.638 4.598 3.960 -0.001 0.000 0.327 251 G HA3 0.638 4.598 3.960 -0.001 0.000 0.327 251 G C -1.255 173.575 174.900 -0.117 0.000 1.145 251 G CA -0.732 44.395 45.100 0.044 0.000 0.905 251 G HN 0.613 nan 8.290 nan 0.000 0.466 252 F N 1.160 121.150 119.950 0.068 0.000 2.495 252 F HA 0.528 5.055 4.527 -0.000 0.000 0.327 252 F C 0.041 175.901 175.800 0.099 0.000 1.103 252 F CA -0.844 57.201 58.000 0.074 0.000 0.949 252 F CB 2.746 41.790 39.000 0.072 0.000 1.142 252 F HN 0.217 nan 8.300 nan 0.000 0.457 253 V N 3.933 123.998 119.914 0.252 0.000 2.409 253 V HA 0.497 4.616 4.120 -0.001 0.000 0.291 253 V C -0.383 175.841 176.094 0.217 0.000 1.020 253 V CA -0.910 61.535 62.300 0.242 0.000 0.848 253 V CB 1.780 33.791 31.823 0.314 0.000 0.990 253 V HN 0.666 nan 8.190 nan 0.000 0.430 254 R N 2.787 123.422 120.500 0.225 0.000 2.310 254 R HA 0.331 4.670 4.340 -0.001 0.000 0.324 254 R C -0.737 175.667 176.300 0.173 0.000 0.955 254 R CA -0.658 55.548 56.100 0.177 0.000 0.830 254 R CB 0.968 31.371 30.300 0.173 0.000 1.154 254 R HN 0.786 nan 8.270 nan 0.000 0.458 255 D N 4.567 125.037 120.400 0.116 0.000 2.401 255 D HA -0.012 4.628 4.640 -0.001 0.000 0.254 255 D C 0.588 176.950 176.300 0.103 0.000 1.192 255 D CA 0.147 54.218 54.000 0.119 0.000 0.885 255 D CB 0.907 41.671 40.800 -0.060 0.000 1.147 255 D HN 0.576 nan 8.370 nan 0.000 0.478 256 L N 3.335 124.646 121.223 0.147 0.000 2.628 256 L HA 0.031 4.371 4.340 -0.001 0.000 0.229 256 L C 1.978 178.894 176.870 0.076 0.000 1.137 256 L CA -0.077 54.823 54.840 0.099 0.000 0.909 256 L CB -0.085 42.037 42.059 0.104 0.000 1.137 256 L HN 0.404 nan 8.230 nan 0.000 0.470 257 T N 0.801 115.400 114.554 0.075 0.000 2.665 257 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 257 T C 0.865 175.580 174.700 0.026 0.000 1.035 257 T CA 2.023 64.154 62.100 0.051 0.000 1.151 257 T CB -0.087 68.793 68.868 0.020 0.000 0.862 257 T HN 0.670 nan 8.240 nan 0.000 0.438 258 E N 0.000 120.207 120.200 0.012 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.001 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