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_D 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 0.000 174.664 174.700 -0.060 0.000 1.109 151 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 151 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 152 I N 1.908 122.435 120.570 -0.070 0.000 2.493 152 I HA 0.686 4.856 4.170 -0.001 0.000 0.298 152 I C -2.365 173.760 176.117 0.012 0.000 0.998 152 I CA -2.121 59.113 61.300 -0.110 0.000 1.137 152 I CB 1.562 39.393 38.000 -0.281 0.000 1.310 152 I HN 0.652 nan 8.210 nan 0.000 0.445 153 P HA 0.186 nan 4.420 nan 0.000 0.270 153 P C -0.729 176.702 177.300 0.219 0.000 1.223 153 P CA 0.016 63.217 63.100 0.167 0.000 0.785 153 P CB 0.382 32.227 31.700 0.240 0.000 0.923 154 D N -0.877 119.607 120.400 0.139 0.000 2.350 154 D HA 0.169 4.808 4.640 -0.001 0.000 0.213 154 D C 0.358 176.708 176.300 0.083 0.000 1.031 154 D CA -0.103 53.971 54.000 0.123 0.000 0.861 154 D CB -0.372 40.465 40.800 0.063 0.000 0.926 154 D HN 0.293 nan 8.370 nan 0.000 0.520 155 A N 1.128 123.996 122.820 0.080 0.000 2.457 155 A HA 0.428 4.748 4.320 -0.001 0.000 0.298 155 A C -0.227 177.340 177.584 -0.029 0.000 1.288 155 A CA -0.326 51.720 52.037 0.015 0.000 0.956 155 A CB -0.384 18.646 19.000 0.049 0.000 1.135 155 A HN 0.349 nan 8.150 nan 0.000 0.535 156 M N 3.599 123.102 119.600 -0.162 0.000 2.465 156 M HA 0.696 5.176 4.480 -0.001 0.000 0.316 156 M C -1.749 174.379 176.300 -0.285 0.000 1.121 156 M CA -0.632 54.440 55.300 -0.380 0.000 0.934 156 M CB 1.410 33.734 32.600 -0.461 0.000 1.692 156 M HN 0.534 nan 8.290 nan 0.000 0.444 157 I N 4.401 124.813 120.570 -0.264 0.000 2.498 157 I HA 0.456 4.626 4.170 -0.001 0.000 0.290 157 I C -1.066 175.017 176.117 -0.057 0.000 1.032 157 I CA -0.995 60.258 61.300 -0.078 0.000 1.073 157 I CB 2.173 40.175 38.000 0.004 0.000 1.251 157 I HN 0.337 nan 8.210 nan 0.000 0.426 158 V N 6.638 126.564 119.914 0.020 0.000 2.398 158 V HA 0.523 4.643 4.120 -0.001 0.000 0.286 158 V C 0.009 176.184 176.094 0.135 0.000 1.026 158 V CA -0.542 61.800 62.300 0.069 0.000 0.868 158 V CB 1.603 33.450 31.823 0.041 0.000 0.982 158 V HN 0.581 nan 8.190 nan 0.000 0.443 159 I N 1.177 121.869 120.570 0.203 0.000 2.797 159 I HA 0.797 4.967 4.170 -0.001 0.000 0.307 159 I C -0.157 176.137 176.117 0.294 0.000 1.033 159 I CA -0.862 60.565 61.300 0.211 0.000 1.071 159 I CB 2.035 40.140 38.000 0.176 0.000 1.255 159 I HN 0.617 nan 8.210 nan 0.000 0.445 160 D N 2.885 123.399 120.400 0.190 0.000 2.440 160 D HA 0.216 4.855 4.640 -0.001 0.000 0.269 160 D C 1.127 177.420 176.300 -0.011 0.000 1.249 160 D CA -0.372 53.590 54.000 -0.063 0.000 1.055 160 D CB 0.514 41.278 40.800 -0.059 0.000 1.104 160 D HN 0.774 nan 8.370 nan 0.000 0.561 161 G N -2.234 106.453 108.800 -0.188 0.000 3.026 161 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.208 161 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.208 161 G C 0.596 175.296 174.900 -0.334 0.000 1.169 161 G CA 0.065 45.106 45.100 -0.099 0.000 0.788 161 G HN 0.524 nan 8.290 nan 0.000 0.533 162 H N -0.406 118.683 119.070 0.031 0.000 2.592 162 H HA 0.218 4.774 4.556 -0.000 0.000 0.279 162 H C 1.916 177.255 175.328 0.018 0.000 1.089 162 H CA 0.288 56.345 56.048 0.015 0.000 1.150 162 H CB 0.754 30.510 29.762 -0.009 0.000 1.575 162 H HN 0.377 nan 8.280 nan 0.000 0.547 163 G N 1.421 110.282 108.800 0.102 0.000 2.159 163 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.256 163 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.256 163 G C 0.173 175.103 174.900 0.050 0.000 0.977 163 G CA -0.087 45.063 45.100 0.084 0.000 0.652 163 G HN 0.201 nan 8.290 nan 0.000 0.531 164 I N 1.733 122.343 120.570 0.066 0.000 2.371 164 I HA 0.317 4.486 4.170 -0.001 0.000 0.290 164 I C 1.340 177.471 176.117 0.024 0.000 1.028 164 I CA -1.384 59.928 61.300 0.019 0.000 1.345 164 I CB 0.700 38.718 38.000 0.030 0.000 1.407 164 I HN 0.059 nan 8.210 nan 0.000 0.501 165 I N 6.829 127.370 120.570 -0.047 0.000 2.668 165 I HA -0.082 4.087 4.170 -0.001 0.000 0.285 165 I C 1.358 177.476 176.117 0.001 0.000 1.168 165 I CA 0.234 61.509 61.300 -0.042 0.000 1.424 165 I CB 0.533 38.424 38.000 -0.182 0.000 1.377 165 I HN 0.570 nan 8.210 nan 0.000 0.560 166 Q N 5.865 125.705 119.800 0.065 0.000 2.423 166 Q HA 0.349 4.688 4.340 -0.001 0.000 0.231 166 Q C 0.004 176.037 176.000 0.055 0.000 0.894 166 Q CA 0.426 56.273 55.803 0.073 0.000 0.938 166 Q CB 1.230 30.046 28.738 0.130 0.000 1.079 166 Q HN 0.654 nan 8.270 nan 0.000 0.552 167 L N -0.584 120.685 121.223 0.076 0.000 2.466 167 L HA 0.592 4.931 4.340 -0.001 0.000 0.258 167 L C -1.925 175.055 176.870 0.184 0.000 0.973 167 L CA -0.875 54.018 54.840 0.088 0.000 0.826 167 L CB 2.220 44.299 42.059 0.033 0.000 1.372 167 L HN -0.096 nan 8.230 nan 0.000 0.409 168 F N 3.471 123.407 119.950 -0.023 0.000 2.831 168 F HA 0.453 4.980 4.527 -0.000 0.000 0.346 168 F C -0.089 175.720 175.800 0.015 0.000 1.224 168 F CA -0.417 57.574 58.000 -0.015 0.000 1.048 168 F CB 1.661 40.653 39.000 -0.013 0.000 1.339 168 F HN 0.558 nan 8.300 nan 0.000 0.514 169 S N 2.559 118.169 115.700 -0.150 0.000 2.593 169 S HA 0.164 4.633 4.470 -0.001 0.000 0.269 169 S C 1.153 175.689 174.600 -0.106 0.000 1.334 169 S CA 0.145 58.288 58.200 -0.095 0.000 1.015 169 S CB 1.281 64.427 63.200 -0.091 0.000 0.912 169 S HN 0.679 nan 8.310 nan 0.000 0.541 170 T N 2.318 116.854 114.554 -0.030 0.000 2.653 170 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 170 T C 2.142 176.820 174.700 -0.038 0.000 1.035 170 T CA 1.948 64.043 62.100 -0.009 0.000 1.154 170 T CB -1.065 67.808 68.868 0.008 0.000 0.862 170 T HN 0.889 nan 8.240 nan 0.000 0.441 171 A N 1.212 124.003 122.820 -0.049 0.000 1.972 171 A HA 0.178 4.498 4.320 -0.001 0.000 0.219 171 A C 2.614 180.144 177.584 -0.089 0.000 1.169 171 A CA 1.791 53.797 52.037 -0.053 0.000 0.635 171 A CB -0.956 18.027 19.000 -0.028 0.000 0.810 171 A HN 0.542 nan 8.150 nan 0.000 0.446 172 A N -0.227 122.483 122.820 -0.184 0.000 1.929 172 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 172 A C 1.861 179.308 177.584 -0.228 0.000 1.176 172 A CA 1.414 53.284 52.037 -0.277 0.000 0.628 172 A CB -0.452 18.104 19.000 -0.740 0.000 0.816 172 A HN 0.615 nan 8.150 nan 0.000 0.444 173 E N -0.623 119.457 120.200 -0.200 0.000 2.085 173 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 173 E C 2.285 178.993 176.600 0.181 0.000 0.994 173 E CA 1.373 57.894 56.400 0.201 0.000 0.801 173 E CB -0.177 29.647 29.700 0.205 0.000 0.743 173 E HN 0.591 nan 8.360 nan 0.000 0.453 174 R N 0.496 121.025 120.500 0.048 0.000 2.090 174 R HA -0.121 4.219 4.340 -0.001 0.000 0.228 174 R C 2.328 178.591 176.300 -0.062 0.000 1.110 174 R CA 0.696 56.797 56.100 0.000 0.000 0.973 174 R CB -0.054 30.226 30.300 -0.032 0.000 0.869 174 R HN 0.128 nan 8.270 nan 0.000 0.440 175 L N -0.150 121.002 121.223 -0.119 0.000 2.068 175 L HA 0.033 4.372 4.340 -0.001 0.000 0.204 175 L C 1.410 178.058 176.870 -0.369 0.000 1.076 175 L CA 1.741 56.361 54.840 -0.366 0.000 0.753 175 L CB -0.389 41.389 42.059 -0.469 0.000 0.910 175 L HN 0.090 nan 8.230 nan 0.000 0.439 176 F N -0.006 120.033 119.950 0.148 0.000 2.743 176 F HA 0.335 4.861 4.527 -0.001 0.000 0.297 176 F C 1.854 177.832 175.800 0.297 0.000 1.131 176 F CA 0.602 58.825 58.000 0.372 0.000 1.426 176 F CB -0.324 39.066 39.000 0.650 0.000 1.116 176 F HN 0.224 nan 8.300 nan 0.000 0.583 177 G N -0.393 108.594 108.800 0.311 0.000 2.147 177 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.244 177 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.244 177 G C -0.386 174.527 174.900 0.021 0.000 1.005 177 G CA -0.303 44.854 45.100 0.094 0.000 0.713 177 G HN 0.316 nan 8.290 nan 0.000 0.515 178 W N 0.778 122.250 121.300 0.288 0.000 2.606 178 W HA 0.670 5.329 4.660 -0.001 0.000 0.332 178 W C 0.821 177.490 176.519 0.250 0.000 1.052 178 W CA -0.262 57.200 57.345 0.194 0.000 1.223 178 W CB 1.570 31.073 29.460 0.072 0.000 1.383 178 W HN 0.472 nan 8.180 nan 0.000 0.524 179 S N 0.341 116.270 115.700 0.381 0.000 2.652 179 S HA 0.169 4.638 4.470 -0.001 0.000 0.270 179 S C 0.931 175.694 174.600 0.272 0.000 1.243 179 S CA -0.411 57.977 58.200 0.313 0.000 0.999 179 S CB 1.638 64.950 63.200 0.187 0.000 0.973 179 S HN 0.706 nan 8.310 nan 0.000 0.544 180 E N -0.095 120.271 120.200 0.278 0.000 2.118 180 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 180 E C 1.827 178.463 176.600 0.059 0.000 0.992 180 E CA 1.164 57.675 56.400 0.186 0.000 0.804 180 E CB -0.242 29.576 29.700 0.198 0.000 0.741 180 E HN 0.705 nan 8.360 nan 0.000 0.458 181 L N 1.352 122.623 121.223 0.079 0.000 2.021 181 L HA -0.274 4.066 4.340 -0.001 0.000 0.215 181 L C 1.880 178.768 176.870 0.030 0.000 1.074 181 L CA 2.088 56.959 54.840 0.051 0.000 0.760 181 L CB -0.160 41.936 42.059 0.062 0.000 0.889 181 L HN 0.145 nan 8.230 nan 0.000 0.433 182 E N -1.030 119.210 120.200 0.066 0.000 2.170 182 E HA -0.030 4.320 4.350 -0.001 0.000 0.191 182 E C 2.132 178.657 176.600 -0.124 0.000 0.981 182 E CA 0.734 57.177 56.400 0.071 0.000 0.830 182 E CB -0.207 29.671 29.700 0.297 0.000 0.775 182 E HN 0.651 nan 8.360 nan 0.000 0.470 183 A N 1.459 124.121 122.820 -0.263 0.000 1.929 183 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 183 A C 1.076 178.389 177.584 -0.452 0.000 1.176 183 A CA 0.380 52.022 52.037 -0.659 0.000 0.628 183 A CB -0.193 17.984 19.000 -1.372 0.000 0.816 183 A HN 0.044 nan 8.150 nan 0.000 0.444 184 I N 0.154 120.577 120.570 -0.245 0.000 2.683 184 I HA 0.321 4.491 4.170 -0.001 0.000 0.286 184 I C 1.624 177.662 176.117 -0.132 0.000 1.175 184 I CA 1.212 62.427 61.300 -0.141 0.000 1.429 184 I CB -0.472 37.498 38.000 -0.050 0.000 1.371 184 I HN 0.559 nan 8.210 nan 0.000 0.569 185 G N 4.854 113.586 108.800 -0.113 0.000 2.194 185 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.236 185 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.236 185 G C 0.363 175.187 174.900 -0.125 0.000 0.987 185 G CA -0.335 44.711 45.100 -0.090 0.000 0.635 185 G HN 0.566 nan 8.290 nan 0.000 0.520 186 Q N 0.068 119.745 119.800 -0.204 0.000 2.205 186 Q HA 0.396 4.735 4.340 -0.001 0.000 0.249 186 Q C -0.061 175.804 176.000 -0.225 0.000 0.948 186 Q CA -0.884 54.774 55.803 -0.241 0.000 0.895 186 Q CB 0.943 29.445 28.738 -0.393 0.000 1.249 186 Q HN 0.216 nan 8.270 nan 0.000 0.458 187 N N 0.705 119.290 118.700 -0.192 0.000 2.513 187 N HA -0.053 4.686 4.740 -0.001 0.000 0.268 187 N C 0.654 176.027 175.510 -0.228 0.000 1.180 187 N CA 0.184 53.142 53.050 -0.154 0.000 0.948 187 N CB 1.516 39.938 38.487 -0.108 0.000 1.083 187 N HN 0.452 nan 8.380 nan 0.000 0.455 188 V N 3.810 123.606 119.914 -0.196 0.000 2.828 188 V HA -0.256 3.863 4.120 -0.001 0.000 0.260 188 V C 1.815 177.711 176.094 -0.330 0.000 1.101 188 V CA 2.140 64.281 62.300 -0.266 0.000 1.123 188 V CB -0.813 30.898 31.823 -0.185 0.000 0.704 188 V HN 0.825 nan 8.190 nan 0.000 0.493 189 N N 1.704 120.240 118.700 -0.273 0.000 2.443 189 N HA -0.199 4.540 4.740 -0.001 0.000 0.184 189 N C 1.566 176.960 175.510 -0.194 0.000 1.037 189 N CA 2.097 54.992 53.050 -0.258 0.000 0.896 189 N CB -1.109 37.288 38.487 -0.149 0.000 0.959 189 N HN 0.739 nan 8.380 nan 0.000 0.442 190 I N -2.797 117.638 120.570 -0.226 0.000 2.756 190 I HA -0.020 4.149 4.170 -0.001 0.000 0.262 190 I C 1.028 177.099 176.117 -0.077 0.000 1.225 190 I CA 0.942 62.139 61.300 -0.172 0.000 1.472 190 I CB -0.268 37.521 38.000 -0.350 0.000 1.094 190 I HN 0.003 nan 8.210 nan 0.000 0.454 191 L N 2.255 123.376 121.223 -0.170 0.000 2.653 191 L HA 0.361 4.701 4.340 -0.001 0.000 0.232 191 L C 0.467 177.366 176.870 0.048 0.000 1.169 191 L CA -0.096 54.702 54.840 -0.070 0.000 0.951 191 L CB -0.464 41.298 42.059 -0.494 0.000 1.181 191 L HN 0.472 nan 8.230 nan 0.000 0.460 192 M N -1.564 118.035 119.600 -0.002 0.000 2.569 192 M HA 0.666 5.145 4.480 -0.001 0.000 0.279 192 M C -3.055 173.252 176.300 0.012 0.000 1.253 192 M CA -1.804 53.494 55.300 -0.004 0.000 0.867 192 M CB 2.616 35.176 32.600 -0.065 0.000 1.727 192 M HN -0.339 nan 8.290 nan 0.000 0.467 193 P HA 0.294 nan 4.420 nan 0.000 0.278 193 P C -1.029 176.280 177.300 0.015 0.000 1.266 193 P CA -0.078 63.034 63.100 0.020 0.000 0.807 193 P CB 0.593 32.301 31.700 0.014 0.000 1.094 194 E N 0.990 121.199 120.200 0.015 0.000 2.373 194 E HA 0.153 4.502 4.350 -0.001 0.000 0.263 194 E C -1.441 175.169 176.600 0.017 0.000 1.073 194 E CA -1.312 55.094 56.400 0.011 0.000 0.894 194 E CB -0.069 29.636 29.700 0.008 0.000 1.008 194 E HN 0.369 nan 8.360 nan 0.000 0.420 195 P HA 0.069 nan 4.420 nan 0.000 0.251 195 P C 0.444 177.756 177.300 0.019 0.000 1.223 195 P CA 0.128 63.235 63.100 0.013 0.000 0.796 195 P CB 0.466 32.175 31.700 0.015 0.000 1.068 196 D N 0.481 120.917 120.400 0.060 0.000 2.172 196 D HA -0.198 4.441 4.640 -0.001 0.000 0.196 196 D C 1.977 178.294 176.300 0.028 0.000 0.999 196 D CA 1.031 55.107 54.000 0.127 0.000 0.856 196 D CB -0.121 40.788 40.800 0.182 0.000 0.934 196 D HN 0.204 nan 8.370 nan 0.000 0.453 197 R N 0.436 120.933 120.500 -0.006 0.000 2.070 197 R HA -0.081 4.259 4.340 -0.001 0.000 0.233 197 R C 2.146 178.405 176.300 -0.068 0.000 1.137 197 R CA 1.682 57.756 56.100 -0.043 0.000 0.945 197 R CB -0.155 30.124 30.300 -0.035 0.000 0.845 197 R HN -0.049 nan 8.270 nan 0.000 0.430 198 S N 0.116 115.776 115.700 -0.068 0.000 2.469 198 S HA -0.023 4.447 4.470 -0.001 0.000 0.238 198 S C 1.561 176.071 174.600 -0.150 0.000 0.998 198 S CA 0.953 59.102 58.200 -0.084 0.000 0.957 198 S CB -0.066 63.099 63.200 -0.058 0.000 0.764 198 S HN 0.393 nan 8.310 nan 0.000 0.514 199 R N -0.644 119.710 120.500 -0.244 0.000 2.308 199 R HA 0.199 4.538 4.340 -0.001 0.000 0.202 199 R C 1.830 177.576 176.300 -0.924 0.000 0.898 199 R CA 0.031 55.839 56.100 -0.488 0.000 1.046 199 R CB -0.141 29.882 30.300 -0.462 0.000 1.026 199 R HN 0.456 nan 8.270 nan 0.000 0.512 200 H N 1.375 119.996 119.070 -0.749 0.000 2.389 200 H HA -0.085 4.470 4.556 -0.001 0.000 0.299 200 H C 0.823 175.935 175.328 -0.360 0.000 1.081 200 H CA 1.443 57.098 56.048 -0.655 0.000 1.345 200 H CB 0.483 30.120 29.762 -0.207 0.000 1.393 200 H HN 0.100 nan 8.280 nan 0.000 0.520 201 D N -0.185 120.114 120.400 -0.167 0.000 2.123 201 D HA -0.109 4.531 4.640 -0.001 0.000 0.196 201 D C 2.293 178.510 176.300 -0.138 0.000 0.992 201 D CA 0.972 54.912 54.000 -0.101 0.000 0.833 201 D CB -0.129 40.636 40.800 -0.058 0.000 0.954 201 D HN 0.246 nan 8.370 nan 0.000 0.455 202 S N -0.008 115.571 115.700 -0.201 0.000 2.383 202 S HA -0.145 4.324 4.470 -0.001 0.000 0.227 202 S C 1.780 176.349 174.600 -0.053 0.000 1.026 202 S CA 0.500 58.623 58.200 -0.128 0.000 0.981 202 S CB -0.280 62.843 63.200 -0.130 0.000 0.818 202 S HN 0.267 nan 8.310 nan 0.000 0.472 203 Y N 1.838 122.033 120.300 -0.175 0.000 2.081 203 Y HA -0.124 4.426 4.550 -0.000 0.000 0.280 203 Y C 2.167 177.943 175.900 -0.206 0.000 1.163 203 Y CA 0.103 58.062 58.100 -0.235 0.000 1.135 203 Y CB -1.156 37.036 38.460 -0.447 0.000 0.970 203 Y HN 0.242 nan 8.280 nan 0.000 0.498 204 I N -0.326 120.173 120.570 -0.119 0.000 2.133 204 I HA -0.306 3.863 4.170 -0.001 0.000 0.238 204 I C 2.608 178.711 176.117 -0.023 0.000 1.074 204 I CA 1.700 62.905 61.300 -0.159 0.000 1.342 204 I CB -0.737 37.146 38.000 -0.196 0.000 1.053 204 I HN 0.243 nan 8.210 nan 0.000 0.404 205 S N 1.215 116.899 115.700 -0.027 0.000 2.359 205 S HA -0.292 4.177 4.470 -0.001 0.000 0.224 205 S C 2.184 176.790 174.600 0.010 0.000 1.035 205 S CA 1.420 59.615 58.200 -0.009 0.000 1.018 205 S CB -0.640 62.555 63.200 -0.009 0.000 0.876 205 S HN 0.386 nan 8.310 nan 0.000 0.448 206 R N -0.582 119.937 120.500 0.031 0.000 2.115 206 R HA -0.095 4.245 4.340 -0.001 0.000 0.230 206 R C 2.302 178.636 176.300 0.056 0.000 1.111 206 R CA 1.304 57.430 56.100 0.043 0.000 0.976 206 R CB -0.489 29.850 30.300 0.064 0.000 0.870 206 R HN 0.622 nan 8.270 nan 0.000 0.445 207 Y N 1.165 121.464 120.300 -0.002 0.000 2.181 207 Y HA -0.147 4.403 4.550 -0.001 0.000 0.288 207 Y C 1.985 177.901 175.900 0.027 0.000 1.146 207 Y CA 1.582 59.686 58.100 0.006 0.000 1.164 207 Y CB -0.094 38.339 38.460 -0.044 0.000 0.982 207 Y HN -0.053 nan 8.280 nan 0.000 0.515 208 R N -0.617 119.814 120.500 -0.116 0.000 2.127 208 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 208 R C 2.216 178.412 176.300 -0.174 0.000 1.134 208 R CA 1.889 57.901 56.100 -0.147 0.000 0.975 208 R CB -0.630 29.669 30.300 -0.000 0.000 0.865 208 R HN 0.571 nan 8.270 nan 0.000 0.447 209 T N -2.931 111.548 114.554 -0.124 0.000 3.035 209 T HA -0.029 4.320 4.350 -0.001 0.000 0.259 209 T C 1.931 176.563 174.700 -0.112 0.000 1.078 209 T CA 1.173 63.217 62.100 -0.093 0.000 1.132 209 T CB 0.112 68.953 68.868 -0.046 0.000 0.900 209 T HN 0.303 nan 8.240 nan 0.000 0.480 210 T N -1.905 112.563 114.554 -0.143 0.000 3.023 210 T HA 0.260 4.610 4.350 -0.001 0.000 0.249 210 T C 1.352 175.948 174.700 -0.174 0.000 1.050 210 T CA 0.667 62.700 62.100 -0.111 0.000 1.088 210 T CB -0.500 68.348 68.868 -0.034 0.000 0.946 210 T HN 0.278 nan 8.240 nan 0.000 0.480 211 S N 1.271 116.733 115.700 -0.396 0.000 3.380 211 S HA -0.117 4.353 4.470 -0.001 0.000 0.300 211 S C -0.727 173.834 174.600 -0.066 0.000 1.255 211 S CA 0.846 58.782 58.200 -0.441 0.000 0.963 211 S CB -1.543 61.521 63.200 -0.227 0.000 1.106 211 S HN 0.728 nan 8.310 nan 0.000 0.629 212 D N 2.381 122.787 120.400 0.009 0.000 2.441 212 D HA 0.356 4.996 4.640 -0.001 0.000 0.221 212 D C -1.788 174.589 176.300 0.128 0.000 1.156 212 D CA -1.250 52.774 54.000 0.041 0.000 0.896 212 D CB 0.809 41.595 40.800 -0.023 0.000 1.028 212 D HN 0.254 nan 8.370 nan 0.000 0.509 213 P HA 0.278 nan 4.420 nan 0.000 0.281 213 P C -0.150 176.968 177.300 -0.304 0.000 1.249 213 P CA -0.287 62.789 63.100 -0.041 0.000 0.810 213 P CB 1.705 33.393 31.700 -0.020 0.000 1.008 214 H N 0.374 119.386 119.070 -0.097 0.000 2.426 214 H HA 0.307 4.863 4.556 -0.001 0.000 0.286 214 H C 1.619 176.881 175.328 -0.110 0.000 0.990 214 H CA 0.644 56.631 56.048 -0.101 0.000 1.237 214 H CB 0.134 29.809 29.762 -0.144 0.000 1.466 214 H HN 0.200 nan 8.280 nan 0.000 0.525 215 I N 0.367 120.921 120.570 -0.027 0.000 2.810 215 I HA 0.052 4.222 4.170 -0.001 0.000 0.262 215 I C 0.202 176.282 176.117 -0.061 0.000 1.131 215 I CA 0.039 61.303 61.300 -0.059 0.000 1.453 215 I CB 0.358 38.305 38.000 -0.088 0.000 1.161 215 I HN 0.036 nan 8.210 nan 0.000 0.444 216 I N 2.573 123.080 120.570 -0.105 0.000 3.015 216 I HA -0.192 3.978 4.170 -0.001 0.000 0.309 216 I C 1.452 177.558 176.117 -0.018 0.000 1.229 216 I CA 1.444 62.703 61.300 -0.069 0.000 1.430 216 I CB -0.088 37.825 38.000 -0.145 0.000 1.347 216 I HN 0.552 nan 8.210 nan 0.000 0.544 217 G N 4.972 113.782 108.800 0.017 0.000 2.225 217 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.254 217 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.254 217 G C 0.712 175.627 174.900 0.025 0.000 0.988 217 G CA 0.280 45.395 45.100 0.024 0.000 0.625 217 G HN 0.524 nan 8.290 nan 0.000 0.527 218 I N 0.245 120.829 120.570 0.023 0.000 4.033 218 I HA 0.413 4.583 4.170 -0.001 0.000 0.296 218 I C 1.622 177.777 176.117 0.064 0.000 1.210 218 I CA 1.612 62.933 61.300 0.036 0.000 1.341 218 I CB -0.653 37.358 38.000 0.019 0.000 1.369 218 I HN 1.432 nan 8.210 nan 0.000 0.453 219 G N 2.597 111.407 108.800 0.016 0.000 2.781 219 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.683 219 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.683 219 G C -0.267 174.567 174.900 -0.111 0.000 1.390 219 G CA -0.366 44.687 45.100 -0.078 0.000 0.850 219 G HN 0.498 nan 8.290 nan 0.000 0.557 220 R N -0.642 119.678 120.500 -0.299 0.000 2.634 220 R HA 0.486 4.825 4.340 -0.001 0.000 0.263 220 R C -0.708 175.489 176.300 -0.171 0.000 1.060 220 R CA -1.105 54.907 56.100 -0.146 0.000 0.898 220 R CB 1.053 31.301 30.300 -0.087 0.000 1.253 220 R HN 0.642 nan 8.270 nan 0.000 0.461 221 I N 4.965 125.531 120.570 -0.007 0.000 2.436 221 I HA 0.154 4.323 4.170 -0.001 0.000 0.289 221 I C 0.630 176.740 176.117 -0.012 0.000 1.083 221 I CA -0.095 61.222 61.300 0.028 0.000 1.372 221 I CB 0.963 39.016 38.000 0.087 0.000 1.408 221 I HN 0.372 nan 8.210 nan 0.000 0.516 222 V N 2.227 122.124 119.914 -0.028 0.000 3.184 222 V HA 0.682 4.802 4.120 -0.001 0.000 0.308 222 V C -0.104 175.947 176.094 -0.073 0.000 1.243 222 V CA -0.570 61.705 62.300 -0.041 0.000 1.058 222 V CB 1.883 33.683 31.823 -0.039 0.000 1.183 222 V HN 0.561 nan 8.190 nan 0.000 0.471 223 T N 0.835 115.327 114.554 -0.102 0.000 2.812 223 T HA 0.749 5.098 4.350 -0.001 0.000 0.282 223 T C 0.049 174.585 174.700 -0.274 0.000 0.990 223 T CA 0.172 62.157 62.100 -0.191 0.000 0.960 223 T CB 1.105 69.907 68.868 -0.110 0.000 0.948 223 T HN 1.286 nan 8.240 nan 0.000 0.438 224 G N 1.667 110.077 108.800 -0.650 0.000 2.434 224 G HA2 0.648 4.608 3.960 -0.001 0.000 0.330 224 G HA3 0.648 4.608 3.960 -0.001 0.000 0.330 224 G C -1.064 173.617 174.900 -0.365 0.000 1.155 224 G CA -0.601 44.145 45.100 -0.590 0.000 0.917 224 G HN 0.606 nan 8.290 nan 0.000 0.493 225 K N 0.717 121.195 120.400 0.130 0.000 2.426 225 K HA 0.339 4.658 4.320 -0.001 0.000 0.254 225 K C 0.058 176.969 176.600 0.519 0.000 0.936 225 K CA -0.625 55.817 56.287 0.259 0.000 0.801 225 K CB 1.529 34.137 32.500 0.181 0.000 1.139 225 K HN 0.575 nan 8.250 nan 0.000 0.424 226 R N 1.919 122.696 120.500 0.462 0.000 2.583 226 R HA 0.212 4.552 4.340 -0.001 0.000 0.268 226 R C 1.328 177.787 176.300 0.265 0.000 1.101 226 R CA -0.515 55.836 56.100 0.417 0.000 1.180 226 R CB 0.498 30.927 30.300 0.215 0.000 1.128 226 R HN 0.629 nan 8.270 nan 0.000 0.568 227 R N 1.035 121.546 120.500 0.018 0.000 2.103 227 R HA -0.190 4.150 4.340 -0.001 0.000 0.242 227 R C 1.033 177.226 176.300 -0.178 0.000 1.142 227 R CA 2.346 58.212 56.100 -0.390 0.000 0.960 227 R CB -0.240 29.420 30.300 -1.066 0.000 0.858 227 R HN 0.718 nan 8.270 nan 0.000 0.439 228 D N -1.726 118.615 120.400 -0.099 0.000 2.363 228 D HA 0.035 4.675 4.640 -0.001 0.000 0.226 228 D C 1.036 177.341 176.300 0.008 0.000 1.020 228 D CA 0.892 54.860 54.000 -0.054 0.000 0.892 228 D CB 0.189 40.958 40.800 -0.051 0.000 0.900 228 D HN 0.415 nan 8.370 nan 0.000 0.531 229 G N 0.040 108.872 108.800 0.055 0.000 2.176 229 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.253 229 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.253 229 G C 0.476 175.427 174.900 0.085 0.000 0.979 229 G CA 0.454 45.599 45.100 0.076 0.000 0.641 229 G HN 0.802 nan 8.290 nan 0.000 0.530 230 T N 0.062 114.673 114.554 0.094 0.000 2.913 230 T HA 0.596 4.946 4.350 -0.001 0.000 0.297 230 T C 0.517 175.322 174.700 0.175 0.000 1.029 230 T CA 0.734 62.898 62.100 0.107 0.000 1.104 230 T CB 1.777 70.697 68.868 0.086 0.000 0.964 230 T HN 1.294 nan 8.240 nan 0.000 0.532 231 T N -0.042 114.605 114.554 0.154 0.000 2.950 231 T HA 0.782 5.132 4.350 -0.001 0.000 0.288 231 T C -0.689 174.146 174.700 0.225 0.000 1.035 231 T CA -1.093 61.090 62.100 0.139 0.000 1.028 231 T CB 1.230 70.121 68.868 0.038 0.000 1.109 231 T HN 0.970 nan 8.240 nan 0.000 0.514 232 F N -1.435 118.524 119.950 0.016 0.000 2.650 232 F HA 0.718 5.244 4.527 -0.001 0.000 0.310 232 F C -3.213 172.593 175.800 0.010 0.000 1.112 232 F CA -2.647 55.350 58.000 -0.004 0.000 0.986 232 F CB 0.841 39.815 39.000 -0.042 0.000 1.285 232 F HN 0.408 nan 8.300 nan 0.000 0.440 233 P HA 0.318 nan 4.420 nan 0.000 0.271 233 P C -1.088 176.295 177.300 0.139 0.000 1.216 233 P CA -0.028 63.101 63.100 0.048 0.000 0.776 233 P CB 1.292 33.040 31.700 0.079 0.000 0.881 234 M N 0.299 119.938 119.600 0.064 0.000 2.470 234 M HA 0.409 4.888 4.480 -0.001 0.000 0.285 234 M C -0.782 175.602 176.300 0.140 0.000 1.213 234 M CA -0.890 54.508 55.300 0.163 0.000 0.901 234 M CB 2.583 35.291 32.600 0.179 0.000 1.718 234 M HN 0.247 nan 8.290 nan 0.000 0.469 235 H N 2.777 121.908 119.070 0.102 0.000 2.562 235 H HA 0.572 5.128 4.556 -0.001 0.000 0.314 235 H C -2.053 173.343 175.328 0.114 0.000 1.079 235 H CA -0.458 55.641 56.048 0.085 0.000 1.349 235 H CB 1.547 31.352 29.762 0.070 0.000 1.432 235 H HN 0.755 nan 8.280 nan 0.000 0.479 236 L N 4.445 125.464 121.223 -0.339 0.000 2.313 236 L HA 0.329 4.668 4.340 -0.001 0.000 0.283 236 L C -0.852 175.900 176.870 -0.197 0.000 1.013 236 L CA -0.134 54.626 54.840 -0.133 0.000 0.816 236 L CB 1.713 43.737 42.059 -0.058 0.000 1.236 236 L HN 0.430 nan 8.230 nan 0.000 0.419 237 S N 5.574 121.314 115.700 0.066 0.000 2.473 237 S HA 0.748 5.218 4.470 -0.001 0.000 0.307 237 S C -0.599 174.124 174.600 0.205 0.000 1.094 237 S CA -0.389 57.889 58.200 0.131 0.000 1.070 237 S CB 1.058 64.391 63.200 0.222 0.000 1.019 237 S HN 0.509 nan 8.310 nan 0.000 0.480 238 I N 2.014 122.668 120.570 0.140 0.000 2.509 238 I HA 0.647 4.816 4.170 -0.001 0.000 0.293 238 I C 0.516 176.742 176.117 0.181 0.000 1.020 238 I CA -0.582 60.818 61.300 0.168 0.000 1.088 238 I CB 2.184 40.227 38.000 0.072 0.000 1.267 238 I HN 0.689 nan 8.210 nan 0.000 0.430 239 G N 3.296 112.245 108.800 0.249 0.000 2.537 239 G HA2 0.615 4.574 3.960 -0.001 0.000 0.308 239 G HA3 0.615 4.574 3.960 -0.001 0.000 0.308 239 G C -1.631 173.404 174.900 0.225 0.000 1.237 239 G CA -0.380 44.844 45.100 0.206 0.000 0.968 239 G HN 0.588 nan 8.290 nan 0.000 0.481 240 E N -0.319 119.971 120.200 0.151 0.000 2.212 240 E HA 0.643 4.993 4.350 -0.001 0.000 0.268 240 E C -0.171 176.418 176.600 -0.019 0.000 0.902 240 E CA -0.671 55.749 56.400 0.034 0.000 0.779 240 E CB 1.619 31.382 29.700 0.105 0.000 1.172 240 E HN 0.611 nan 8.360 nan 0.000 0.409 241 M N 0.922 120.458 119.600 -0.106 0.000 2.716 241 M HA 0.498 4.978 4.480 -0.001 0.000 0.278 241 M C -1.558 174.725 176.300 -0.028 0.000 1.281 241 M CA -1.002 54.280 55.300 -0.030 0.000 0.814 241 M CB 2.331 34.939 32.600 0.014 0.000 1.719 241 M HN 0.168 nan 8.290 nan 0.000 0.457 242 Q N 1.268 121.080 119.800 0.021 0.000 2.340 242 Q HA 0.597 4.936 4.340 -0.001 0.000 0.268 242 Q C -1.646 174.403 176.000 0.081 0.000 1.031 242 Q CA -0.412 55.425 55.803 0.057 0.000 0.804 242 Q CB 2.455 31.206 28.738 0.021 0.000 1.286 242 Q HN 0.827 nan 8.270 nan 0.000 0.448 243 S N 0.177 115.975 115.700 0.163 0.000 2.672 243 S HA 0.560 5.029 4.470 -0.001 0.000 0.291 243 S C 0.372 175.049 174.600 0.129 0.000 1.145 243 S CA 0.429 58.673 58.200 0.074 0.000 1.013 243 S CB 0.890 64.031 63.200 -0.099 0.000 1.017 243 S HN 0.900 nan 8.310 nan 0.000 0.487 244 G N 2.848 111.687 108.800 0.066 0.000 2.225 244 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.267 244 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.267 244 G C 1.282 176.224 174.900 0.070 0.000 1.024 244 G CA 0.797 45.937 45.100 0.066 0.000 0.784 244 G HN 2.259 nan 8.290 nan 0.000 0.507 245 G N -1.936 106.899 108.800 0.059 0.000 2.162 245 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.260 245 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.260 245 G C 0.027 174.944 174.900 0.028 0.000 0.976 245 G CA 0.989 46.111 45.100 0.036 0.000 0.655 245 G HN 1.012 nan 8.290 nan 0.000 0.533 246 E N 0.511 120.746 120.200 0.059 0.000 2.244 246 E HA 0.527 4.876 4.350 -0.001 0.000 0.266 246 E C -2.670 173.874 176.600 -0.092 0.000 0.914 246 E CA -1.960 54.421 56.400 -0.032 0.000 0.794 246 E CB 2.590 32.258 29.700 -0.054 0.000 1.210 246 E HN 0.179 nan 8.360 nan 0.000 0.414 247 P HA 0.342 nan 4.420 nan 0.000 0.284 247 P C -1.179 175.729 177.300 -0.654 0.000 1.253 247 P CA -0.246 62.637 63.100 -0.362 0.000 0.800 247 P CB 0.537 32.034 31.700 -0.338 0.000 0.961 248 Y N 0.734 120.766 120.300 -0.448 0.000 2.553 248 Y HA 0.547 5.096 4.550 -0.001 0.000 0.347 248 Y C -0.258 175.309 175.900 -0.555 0.000 1.019 248 Y CA -0.538 57.370 58.100 -0.321 0.000 1.032 248 Y CB 1.810 40.197 38.460 -0.121 0.000 1.284 248 Y HN 0.184 nan 8.280 nan 0.000 0.466 249 F N 0.219 120.271 119.950 0.170 0.000 2.532 249 F HA 0.602 5.128 4.527 -0.001 0.000 0.321 249 F C -0.197 175.655 175.800 0.087 0.000 1.089 249 F CA -1.045 57.019 58.000 0.106 0.000 0.926 249 F CB 2.275 41.309 39.000 0.056 0.000 1.168 249 F HN 0.333 nan 8.300 nan 0.000 0.459 250 T N -0.384 114.313 114.554 0.238 0.000 2.772 250 T HA 0.709 5.058 4.350 -0.001 0.000 0.288 250 T C -0.123 174.620 174.700 0.072 0.000 0.994 250 T CA -0.812 61.345 62.100 0.096 0.000 0.951 250 T CB 1.163 70.114 68.868 0.139 0.000 0.933 250 T HN 0.888 nan 8.240 nan 0.000 0.447 251 G N 2.500 111.246 108.800 -0.090 0.000 2.372 251 G HA2 0.618 4.578 3.960 -0.001 0.000 0.323 251 G HA3 0.618 4.578 3.960 -0.001 0.000 0.323 251 G C -1.121 173.635 174.900 -0.240 0.000 1.152 251 G CA -0.724 44.361 45.100 -0.025 0.000 0.906 251 G HN 0.628 nan 8.290 nan 0.000 0.460 252 F N 1.503 121.508 119.950 0.092 0.000 2.458 252 F HA 0.514 5.041 4.527 -0.000 0.000 0.336 252 F C 0.132 176.008 175.800 0.127 0.000 1.114 252 F CA -0.800 57.260 58.000 0.100 0.000 0.987 252 F CB 2.599 41.654 39.000 0.092 0.000 1.130 252 F HN 0.190 nan 8.300 nan 0.000 0.458 253 V N 4.081 124.158 119.914 0.273 0.000 2.448 253 V HA 0.560 4.679 4.120 -0.001 0.000 0.295 253 V C -0.611 175.620 176.094 0.229 0.000 1.025 253 V CA -1.035 61.426 62.300 0.268 0.000 0.859 253 V CB 1.803 33.835 31.823 0.348 0.000 0.988 253 V HN 0.704 nan 8.190 nan 0.000 0.431 254 R N 1.938 122.579 120.500 0.235 0.000 2.387 254 R HA 0.621 4.960 4.340 -0.001 0.000 0.314 254 R C -0.907 175.493 176.300 0.167 0.000 0.958 254 R CA -0.755 55.447 56.100 0.171 0.000 0.846 254 R CB 1.627 32.018 30.300 0.152 0.000 1.147 254 R HN 0.558 nan 8.270 nan 0.000 0.447 255 D N 3.486 123.938 120.400 0.085 0.000 2.383 255 D HA 0.046 4.686 4.640 -0.001 0.000 0.252 255 D C 0.238 176.589 176.300 0.085 0.000 1.166 255 D CA -0.278 53.764 54.000 0.070 0.000 0.879 255 D CB 0.994 41.696 40.800 -0.164 0.000 1.164 255 D HN 0.664 nan 8.370 nan 0.000 0.462 256 L N 3.331 124.645 121.223 0.153 0.000 2.741 256 L HA 0.078 4.418 4.340 -0.001 0.000 0.237 256 L C 1.735 178.653 176.870 0.080 0.000 1.178 256 L CA -0.120 54.782 54.840 0.104 0.000 0.973 256 L CB -0.003 42.125 42.059 0.115 0.000 1.255 256 L HN 0.383 nan 8.230 nan 0.000 0.498 257 T N 0.265 114.858 114.554 0.064 0.000 2.639 257 T HA 0.037 4.387 4.350 -0.001 0.000 0.261 257 T C 0.863 175.568 174.700 0.009 0.000 1.053 257 T CA 1.729 63.850 62.100 0.034 0.000 1.158 257 T CB -0.031 68.833 68.868 -0.007 0.000 0.863 257 T HN 0.583 nan 8.240 nan 0.000 0.413 258 E N 0.000 120.193 120.200 -0.011 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