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 2vv6_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 0.003 0.000 1.063 152 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 152 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 153 P HA 0.340 nan 4.420 nan 0.000 0.278 153 P C -1.209 176.111 177.300 0.033 0.000 1.266 153 P CA -0.298 62.817 63.100 0.026 0.000 0.807 153 P CB 0.700 32.424 31.700 0.040 0.000 1.094 154 D N -0.544 119.893 120.400 0.061 0.000 2.358 154 D HA 0.225 4.864 4.640 -0.002 0.000 0.244 154 D C -0.293 176.063 176.300 0.093 0.000 1.163 154 D CA -0.493 53.554 54.000 0.078 0.000 0.945 154 D CB 0.717 41.590 40.800 0.121 0.000 1.152 154 D HN 0.505 nan 8.370 nan 0.000 0.451 155 A N 0.555 123.419 122.820 0.072 0.000 2.445 155 A HA 0.424 4.743 4.320 -0.002 0.000 0.242 155 A C 0.232 177.844 177.584 0.047 0.000 1.075 155 A CA -0.170 51.889 52.037 0.036 0.000 0.777 155 A CB -0.155 18.882 19.000 0.061 0.000 1.013 155 A HN 0.715 nan 8.150 nan 0.000 0.493 156 M N 1.792 121.352 119.600 -0.066 0.000 2.386 156 M HA 0.816 5.295 4.480 -0.002 0.000 0.293 156 M C -1.659 174.507 176.300 -0.223 0.000 1.120 156 M CA -0.014 55.178 55.300 -0.178 0.000 0.909 156 M CB 1.377 33.926 32.600 -0.085 0.000 1.661 156 M HN 0.387 nan 8.290 nan 0.000 0.452 157 I N 3.394 123.817 120.570 -0.245 0.000 2.619 157 I HA 0.685 4.854 4.170 -0.002 0.000 0.292 157 I C -1.220 174.847 176.117 -0.083 0.000 1.100 157 I CA -1.099 60.143 61.300 -0.098 0.000 1.043 157 I CB 2.594 40.573 38.000 -0.035 0.000 1.239 157 I HN 0.595 nan 8.210 nan 0.000 0.420 158 V N 6.232 126.152 119.914 0.010 0.000 2.495 158 V HA 0.552 4.671 4.120 -0.002 0.000 0.298 158 V C -0.092 176.073 176.094 0.117 0.000 1.031 158 V CA -0.580 61.748 62.300 0.047 0.000 0.871 158 V CB 1.767 33.606 31.823 0.026 0.000 0.988 158 V HN 0.576 nan 8.190 nan 0.000 0.432 159 I N 0.974 121.653 120.570 0.182 0.000 2.797 159 I HA 0.794 4.963 4.170 -0.002 0.000 0.307 159 I C -0.230 176.059 176.117 0.286 0.000 1.033 159 I CA -0.831 60.593 61.300 0.206 0.000 1.071 159 I CB 2.108 40.216 38.000 0.180 0.000 1.255 159 I HN 0.638 nan 8.210 nan 0.000 0.445 160 D N 2.892 123.415 120.400 0.206 0.000 2.447 160 D HA 0.192 4.831 4.640 -0.002 0.000 0.265 160 D C 1.249 177.562 176.300 0.022 0.000 1.250 160 D CA -0.282 53.723 54.000 0.008 0.000 1.046 160 D CB 0.560 41.368 40.800 0.012 0.000 1.095 160 D HN 0.772 nan 8.370 nan 0.000 0.555 161 G N -2.131 106.571 108.800 -0.164 0.000 2.708 161 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.210 161 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.210 161 G C 0.594 175.306 174.900 -0.313 0.000 1.141 161 G CA 0.496 45.517 45.100 -0.132 0.000 0.788 161 G HN 0.625 nan 8.290 nan 0.000 0.531 162 H N -1.716 117.392 119.070 0.064 0.000 2.674 162 H HA 0.370 4.926 4.556 -0.001 0.000 0.274 162 H C 1.700 177.055 175.328 0.044 0.000 1.121 162 H CA 0.150 56.223 56.048 0.042 0.000 1.132 162 H CB 0.928 30.697 29.762 0.011 0.000 1.606 162 H HN 0.264 nan 8.280 nan 0.000 0.558 163 G N 0.849 109.732 108.800 0.138 0.000 2.157 163 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.239 163 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.239 163 G C -0.103 174.839 174.900 0.071 0.000 0.982 163 G CA -0.151 45.018 45.100 0.116 0.000 0.650 163 G HN 0.168 nan 8.290 nan 0.000 0.527 164 I N 1.838 122.454 120.570 0.078 0.000 2.416 164 I HA 0.331 4.500 4.170 -0.002 0.000 0.288 164 I C 1.350 177.487 176.117 0.033 0.000 1.051 164 I CA -1.410 59.907 61.300 0.029 0.000 1.375 164 I CB 0.644 38.665 38.000 0.035 0.000 1.407 164 I HN 0.065 nan 8.210 nan 0.000 0.516 165 I N 6.791 127.343 120.570 -0.031 0.000 2.668 165 I HA -0.080 4.089 4.170 -0.002 0.000 0.285 165 I C 1.353 177.478 176.117 0.012 0.000 1.168 165 I CA 0.272 61.561 61.300 -0.018 0.000 1.424 165 I CB 0.492 38.416 38.000 -0.126 0.000 1.377 165 I HN 0.568 nan 8.210 nan 0.000 0.560 166 Q N 6.003 125.842 119.800 0.064 0.000 2.391 166 Q HA 0.372 4.711 4.340 -0.002 0.000 0.243 166 Q C -0.073 175.955 176.000 0.047 0.000 0.874 166 Q CA 0.326 56.166 55.803 0.061 0.000 0.950 166 Q CB 1.482 30.277 28.738 0.095 0.000 1.103 166 Q HN 0.624 nan 8.270 nan 0.000 0.544 167 L N -0.081 121.188 121.223 0.076 0.000 2.482 167 L HA 0.549 4.888 4.340 -0.002 0.000 0.263 167 L C -1.945 175.045 176.870 0.198 0.000 0.957 167 L CA -0.799 54.097 54.840 0.094 0.000 0.836 167 L CB 2.196 44.277 42.059 0.036 0.000 1.324 167 L HN -0.109 nan 8.230 nan 0.000 0.406 168 F N 3.616 123.561 119.950 -0.008 0.000 2.671 168 F HA 0.467 4.993 4.527 -0.001 0.000 0.332 168 F C 0.187 176.010 175.800 0.039 0.000 1.189 168 F CA -0.431 57.574 58.000 0.008 0.000 0.988 168 F CB 1.805 40.812 39.000 0.011 0.000 1.258 168 F HN 0.531 nan 8.300 nan 0.000 0.471 169 S N 2.426 118.042 115.700 -0.139 0.000 2.608 169 S HA 0.163 4.632 4.470 -0.002 0.000 0.261 169 S C 1.116 175.686 174.600 -0.051 0.000 1.314 169 S CA 0.110 58.272 58.200 -0.063 0.000 0.992 169 S CB 1.155 64.320 63.200 -0.059 0.000 0.935 169 S HN 0.649 nan 8.310 nan 0.000 0.564 170 T N 1.616 116.170 114.554 0.000 0.000 2.746 170 T HA -0.052 4.297 4.350 -0.002 0.000 0.267 170 T C 2.158 176.855 174.700 -0.005 0.000 1.039 170 T CA 1.582 63.694 62.100 0.020 0.000 1.142 170 T CB -0.971 67.912 68.868 0.024 0.000 0.866 170 T HN 0.824 nan 8.240 nan 0.000 0.444 171 A N 1.326 124.130 122.820 -0.026 0.000 1.972 171 A HA 0.180 4.499 4.320 -0.002 0.000 0.219 171 A C 2.613 180.157 177.584 -0.066 0.000 1.169 171 A CA 1.722 53.737 52.037 -0.037 0.000 0.635 171 A CB -0.967 18.021 19.000 -0.021 0.000 0.810 171 A HN 0.507 nan 8.150 nan 0.000 0.446 172 A N -0.052 122.676 122.820 -0.154 0.000 1.898 172 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 172 A C 1.889 179.426 177.584 -0.079 0.000 1.181 172 A CA 1.576 53.446 52.037 -0.279 0.000 0.620 172 A CB -0.504 17.870 19.000 -1.042 0.000 0.819 172 A HN 0.636 nan 8.150 nan 0.000 0.442 173 E N -0.791 119.417 120.200 0.012 0.000 2.058 173 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 173 E C 2.302 179.020 176.600 0.196 0.000 0.997 173 E CA 1.428 58.009 56.400 0.302 0.000 0.801 173 E CB -0.184 29.663 29.700 0.245 0.000 0.746 173 E HN 0.622 nan 8.360 nan 0.000 0.450 174 R N 0.503 121.045 120.500 0.070 0.000 2.115 174 R HA -0.115 4.224 4.340 -0.002 0.000 0.226 174 R C 2.298 178.562 176.300 -0.060 0.000 1.100 174 R CA 0.620 56.723 56.100 0.006 0.000 0.980 174 R CB -0.028 30.259 30.300 -0.023 0.000 0.875 174 R HN 0.119 nan 8.270 nan 0.000 0.445 175 L N -0.306 120.854 121.223 -0.105 0.000 2.049 175 L HA 0.067 4.406 4.340 -0.002 0.000 0.203 175 L C 1.464 178.144 176.870 -0.317 0.000 1.074 175 L CA 1.751 56.388 54.840 -0.339 0.000 0.749 175 L CB -0.429 41.339 42.059 -0.485 0.000 0.907 175 L HN 0.102 nan 8.230 nan 0.000 0.439 176 F N -0.363 119.648 119.950 0.102 0.000 2.664 176 F HA 0.289 4.815 4.527 -0.001 0.000 0.296 176 F C 2.019 177.910 175.800 0.152 0.000 1.125 176 F CA 0.807 58.980 58.000 0.288 0.000 1.444 176 F CB -0.078 39.300 39.000 0.630 0.000 1.114 176 F HN 0.284 nan 8.300 nan 0.000 0.576 177 G N -0.758 108.189 108.800 0.244 0.000 2.268 177 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.240 177 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.240 177 G C 0.027 174.919 174.900 -0.013 0.000 1.010 177 G CA -0.278 44.829 45.100 0.010 0.000 0.618 177 G HN 0.249 nan 8.290 nan 0.000 0.516 178 W N 2.647 124.094 121.300 0.245 0.000 2.218 178 W HA 0.571 5.230 4.660 -0.002 0.000 0.326 178 W C 1.257 177.874 176.519 0.163 0.000 1.276 178 W CA 0.059 57.471 57.345 0.112 0.000 1.210 178 W CB 0.818 30.224 29.460 -0.090 0.000 1.143 178 W HN 0.474 nan 8.180 nan 0.000 0.563 179 S N 0.740 116.633 115.700 0.322 0.000 2.593 179 S HA 0.019 4.488 4.470 -0.002 0.000 0.269 179 S C 1.076 175.810 174.600 0.224 0.000 1.334 179 S CA -0.298 58.050 58.200 0.247 0.000 1.015 179 S CB 1.400 64.693 63.200 0.155 0.000 0.912 179 S HN 0.724 nan 8.310 nan 0.000 0.541 180 E N 0.814 121.164 120.200 0.250 0.000 2.118 180 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 180 E C 1.683 178.311 176.600 0.047 0.000 0.992 180 E CA 1.154 57.676 56.400 0.203 0.000 0.804 180 E CB -0.308 29.527 29.700 0.224 0.000 0.741 180 E HN 0.779 nan 8.360 nan 0.000 0.458 181 L N 0.558 121.814 121.223 0.054 0.000 2.046 181 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 181 L C 2.481 179.337 176.870 -0.023 0.000 1.077 181 L CA 1.497 56.347 54.840 0.016 0.000 0.747 181 L CB -0.432 41.646 42.059 0.032 0.000 0.896 181 L HN 0.208 nan 8.230 nan 0.000 0.432 182 E N 0.075 120.277 120.200 0.004 0.000 2.077 182 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 182 E C 2.291 178.744 176.600 -0.245 0.000 0.989 182 E CA 1.196 57.583 56.400 -0.021 0.000 0.800 182 E CB -0.135 29.686 29.700 0.202 0.000 0.746 182 E HN 0.500 nan 8.360 nan 0.000 0.452 183 A N 1.248 123.840 122.820 -0.380 0.000 1.897 183 A HA -0.040 4.279 4.320 -0.002 0.000 0.215 183 A C 1.309 178.610 177.584 -0.473 0.000 1.181 183 A CA 0.317 51.907 52.037 -0.746 0.000 0.620 183 A CB -0.413 17.674 19.000 -1.521 0.000 0.821 183 A HN 0.093 nan 8.150 nan 0.000 0.443 184 I N -0.075 120.335 120.570 -0.268 0.000 2.752 184 I HA 0.215 4.384 4.170 -0.002 0.000 0.289 184 I C 1.591 177.623 176.117 -0.142 0.000 1.197 184 I CA 1.305 62.518 61.300 -0.145 0.000 1.432 184 I CB 0.307 38.272 38.000 -0.057 0.000 1.359 184 I HN 0.550 nan 8.210 nan 0.000 0.571 185 G N 4.160 112.893 108.800 -0.113 0.000 2.217 185 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.246 185 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.246 185 G C 0.206 175.025 174.900 -0.134 0.000 0.990 185 G CA -0.398 44.644 45.100 -0.096 0.000 0.627 185 G HN 0.602 nan 8.290 nan 0.000 0.522 186 Q N 0.342 120.014 119.800 -0.213 0.000 2.227 186 Q HA 0.387 4.726 4.340 -0.002 0.000 0.245 186 Q C 0.019 175.892 176.000 -0.211 0.000 0.926 186 Q CA -0.824 54.827 55.803 -0.253 0.000 0.895 186 Q CB 0.920 29.402 28.738 -0.425 0.000 1.230 186 Q HN 0.244 nan 8.270 nan 0.000 0.450 187 N N 0.889 119.483 118.700 -0.176 0.000 2.492 187 N HA -0.064 4.675 4.740 -0.002 0.000 0.262 187 N C 0.675 176.070 175.510 -0.193 0.000 1.202 187 N CA 0.187 53.158 53.050 -0.132 0.000 0.926 187 N CB 1.467 39.899 38.487 -0.092 0.000 1.078 187 N HN 0.461 nan 8.380 nan 0.000 0.454 188 V N 3.861 123.678 119.914 -0.162 0.000 2.828 188 V HA -0.258 3.861 4.120 -0.002 0.000 0.260 188 V C 1.802 177.715 176.094 -0.300 0.000 1.101 188 V CA 2.094 64.256 62.300 -0.230 0.000 1.123 188 V CB -0.785 30.935 31.823 -0.171 0.000 0.704 188 V HN 0.820 nan 8.190 nan 0.000 0.493 189 N N 1.606 120.156 118.700 -0.249 0.000 2.519 189 N HA -0.186 4.553 4.740 -0.002 0.000 0.186 189 N C 1.499 176.916 175.510 -0.154 0.000 1.062 189 N CA 1.996 54.913 53.050 -0.222 0.000 0.910 189 N CB -1.096 37.326 38.487 -0.108 0.000 0.958 189 N HN 0.737 nan 8.380 nan 0.000 0.445 190 I N -3.161 117.302 120.570 -0.179 0.000 3.001 190 I HA 0.033 4.202 4.170 -0.002 0.000 0.268 190 I C 1.091 177.196 176.117 -0.020 0.000 1.267 190 I CA 0.858 62.083 61.300 -0.124 0.000 1.472 190 I CB -0.190 37.645 38.000 -0.274 0.000 1.089 190 I HN -0.002 nan 8.210 nan 0.000 0.468 191 L N 2.087 123.254 121.223 -0.093 0.000 2.629 191 L HA 0.371 4.710 4.340 -0.002 0.000 0.230 191 L C 0.433 177.359 176.870 0.093 0.000 1.151 191 L CA -0.103 54.734 54.840 -0.005 0.000 0.924 191 L CB -0.284 41.574 42.059 -0.336 0.000 1.137 191 L HN 0.446 nan 8.230 nan 0.000 0.457 192 M N -1.834 117.783 119.600 0.028 0.000 2.531 192 M HA 0.650 5.129 4.480 -0.002 0.000 0.286 192 M C -2.984 173.330 176.300 0.023 0.000 1.232 192 M CA -1.912 53.396 55.300 0.014 0.000 0.877 192 M CB 2.378 34.960 32.600 -0.029 0.000 1.726 192 M HN -0.343 nan 8.290 nan 0.000 0.463 193 P HA 0.192 nan 4.420 nan 0.000 0.275 193 P C -0.915 176.397 177.300 0.020 0.000 1.266 193 P CA -0.043 63.069 63.100 0.020 0.000 0.793 193 P CB 0.437 32.142 31.700 0.009 0.000 1.074 194 E N 1.063 121.274 120.200 0.019 0.000 2.390 194 E HA 0.105 4.454 4.350 -0.002 0.000 0.261 194 E C -1.290 175.324 176.600 0.022 0.000 1.076 194 E CA -1.260 55.151 56.400 0.018 0.000 0.905 194 E CB -0.038 29.670 29.700 0.013 0.000 0.984 194 E HN 0.416 nan 8.360 nan 0.000 0.427 195 P HA 0.053 nan 4.420 nan 0.000 0.251 195 P C 0.285 177.610 177.300 0.041 0.000 1.223 195 P CA 0.192 63.308 63.100 0.027 0.000 0.796 195 P CB 0.532 32.250 31.700 0.029 0.000 1.068 196 D N 0.874 121.323 120.400 0.082 0.000 2.123 196 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 196 D C 2.059 178.403 176.300 0.074 0.000 0.992 196 D CA 1.012 55.106 54.000 0.157 0.000 0.833 196 D CB -0.247 40.667 40.800 0.190 0.000 0.954 196 D HN 0.211 nan 8.370 nan 0.000 0.455 197 R N 0.502 121.018 120.500 0.027 0.000 2.083 197 R HA -0.108 4.231 4.340 -0.002 0.000 0.237 197 R C 2.171 178.451 176.300 -0.033 0.000 1.137 197 R CA 1.758 57.853 56.100 -0.009 0.000 0.951 197 R CB -0.149 30.144 30.300 -0.012 0.000 0.851 197 R HN -0.032 nan 8.270 nan 0.000 0.434 198 S N 0.093 115.767 115.700 -0.043 0.000 2.402 198 S HA -0.004 4.465 4.470 -0.002 0.000 0.229 198 S C 1.638 176.157 174.600 -0.135 0.000 1.021 198 S CA 0.822 58.982 58.200 -0.068 0.000 0.974 198 S CB -0.018 63.153 63.200 -0.049 0.000 0.800 198 S HN 0.311 nan 8.310 nan 0.000 0.484 199 R N 0.286 120.658 120.500 -0.214 0.000 2.280 199 R HA 0.195 4.534 4.340 -0.002 0.000 0.195 199 R C 1.713 177.480 176.300 -0.888 0.000 0.935 199 R CA 0.247 56.057 56.100 -0.483 0.000 1.033 199 R CB -0.840 29.175 30.300 -0.475 0.000 0.964 199 R HN 0.548 nan 8.270 nan 0.000 0.489 200 H N 1.354 120.046 119.070 -0.630 0.000 2.353 200 H HA -0.099 4.456 4.556 -0.002 0.000 0.300 200 H C 0.572 175.708 175.328 -0.319 0.000 1.090 200 H CA 1.552 57.298 56.048 -0.503 0.000 1.327 200 H CB 0.474 30.154 29.762 -0.136 0.000 1.383 200 H HN 0.040 nan 8.280 nan 0.000 0.508 201 D N -0.186 120.116 120.400 -0.163 0.000 2.123 201 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 201 D C 2.465 178.671 176.300 -0.156 0.000 0.992 201 D CA 1.641 55.580 54.000 -0.103 0.000 0.833 201 D CB -0.337 40.435 40.800 -0.048 0.000 0.954 201 D HN 0.467 nan 8.370 nan 0.000 0.455 202 S N -0.553 115.004 115.700 -0.239 0.000 2.399 202 S HA -0.191 4.278 4.470 -0.002 0.000 0.231 202 S C 2.191 176.728 174.600 -0.106 0.000 1.022 202 S CA 0.706 58.802 58.200 -0.173 0.000 0.983 202 S CB -0.970 62.121 63.200 -0.182 0.000 0.803 202 S HN 0.460 nan 8.310 nan 0.000 0.480 203 Y N 1.428 121.614 120.300 -0.189 0.000 2.181 203 Y HA 0.005 4.554 4.550 -0.001 0.000 0.288 203 Y C 2.504 178.278 175.900 -0.209 0.000 1.146 203 Y CA 0.879 58.837 58.100 -0.236 0.000 1.164 203 Y CB -0.417 37.810 38.460 -0.388 0.000 0.982 203 Y HN 0.251 nan 8.280 nan 0.000 0.515 204 I N 0.005 120.501 120.570 -0.123 0.000 2.252 204 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 204 I C 2.621 178.732 176.117 -0.009 0.000 1.102 204 I CA 1.547 62.768 61.300 -0.132 0.000 1.385 204 I CB -0.526 37.374 38.000 -0.166 0.000 1.064 204 I HN 0.250 nan 8.210 nan 0.000 0.414 205 S N 2.002 117.698 115.700 -0.007 0.000 2.382 205 S HA -0.234 4.235 4.470 -0.002 0.000 0.228 205 S C 2.085 176.703 174.600 0.031 0.000 1.027 205 S CA 1.239 59.450 58.200 0.018 0.000 0.991 205 S CB -0.592 62.617 63.200 0.016 0.000 0.823 205 S HN 0.538 nan 8.310 nan 0.000 0.469 206 R N -0.327 120.202 120.500 0.047 0.000 2.148 206 R HA 0.012 4.351 4.340 -0.002 0.000 0.223 206 R C 2.178 178.530 176.300 0.087 0.000 1.088 206 R CA 1.180 57.317 56.100 0.062 0.000 0.985 206 R CB -0.963 29.383 30.300 0.076 0.000 0.880 206 R HN 0.480 nan 8.270 nan 0.000 0.451 207 Y N 1.734 122.039 120.300 0.008 0.000 2.220 207 Y HA 0.031 4.579 4.550 -0.002 0.000 0.291 207 Y C 1.993 177.911 175.900 0.029 0.000 1.129 207 Y CA 1.290 59.398 58.100 0.013 0.000 1.161 207 Y CB 0.088 38.522 38.460 -0.043 0.000 0.997 207 Y HN -0.069 nan 8.280 nan 0.000 0.522 208 R N -0.992 119.493 120.500 -0.026 0.000 2.115 208 R HA -0.102 4.237 4.340 -0.002 0.000 0.230 208 R C 2.044 178.273 176.300 -0.118 0.000 1.111 208 R CA 1.712 57.768 56.100 -0.074 0.000 0.976 208 R CB -0.482 29.833 30.300 0.024 0.000 0.870 208 R HN 0.295 nan 8.270 nan 0.000 0.445 209 T N -0.210 114.298 114.554 -0.078 0.000 2.851 209 T HA -0.096 4.252 4.350 -0.002 0.000 0.262 209 T C 1.991 176.637 174.700 -0.090 0.000 1.043 209 T CA 1.858 63.922 62.100 -0.061 0.000 1.140 209 T CB -0.080 68.774 68.868 -0.023 0.000 0.872 209 T HN 0.484 nan 8.240 nan 0.000 0.446 210 T N -1.186 113.301 114.554 -0.112 0.000 3.039 210 T HA 0.158 4.507 4.350 -0.002 0.000 0.250 210 T C 1.299 175.893 174.700 -0.177 0.000 1.052 210 T CA 0.746 62.786 62.100 -0.099 0.000 1.125 210 T CB -0.151 68.701 68.868 -0.027 0.000 0.908 210 T HN 0.177 nan 8.240 nan 0.000 0.473 211 S N 1.218 116.683 115.700 -0.393 0.000 3.380 211 S HA -0.113 4.356 4.470 -0.002 0.000 0.300 211 S C -0.717 173.754 174.600 -0.216 0.000 1.255 211 S CA 0.771 58.638 58.200 -0.555 0.000 0.963 211 S CB -1.726 61.302 63.200 -0.287 0.000 1.106 211 S HN 0.734 nan 8.310 nan 0.000 0.629 212 D N 2.575 122.931 120.400 -0.073 0.000 2.380 212 D HA 0.372 5.011 4.640 -0.002 0.000 0.230 212 D C -1.879 174.506 176.300 0.141 0.000 1.154 212 D CA -1.274 52.738 54.000 0.020 0.000 0.859 212 D CB 0.982 41.762 40.800 -0.034 0.000 1.045 212 D HN 0.209 nan 8.370 nan 0.000 0.495 213 P HA 0.236 nan 4.420 nan 0.000 0.278 213 P C -0.217 176.923 177.300 -0.266 0.000 1.238 213 P CA -0.184 62.941 63.100 0.042 0.000 0.794 213 P CB 1.528 33.261 31.700 0.054 0.000 0.955 214 H N 0.654 119.692 119.070 -0.054 0.000 2.657 214 H HA 0.338 4.893 4.556 -0.002 0.000 0.262 214 H C 1.415 176.682 175.328 -0.102 0.000 0.965 214 H CA 0.521 56.521 56.048 -0.080 0.000 1.184 214 H CB 0.411 30.099 29.762 -0.123 0.000 1.443 214 H HN 0.218 nan 8.280 nan 0.000 0.462 215 I N 0.136 120.690 120.570 -0.026 0.000 4.244 215 I HA 0.126 4.295 4.170 -0.002 0.000 0.318 215 I C -0.043 176.038 176.117 -0.060 0.000 1.282 215 I CA 0.034 61.299 61.300 -0.059 0.000 1.276 215 I CB 0.970 38.916 38.000 -0.091 0.000 1.183 215 I HN 0.000 nan 8.210 nan 0.000 0.431 216 I N 2.897 123.397 120.570 -0.116 0.000 2.742 216 I HA -0.034 4.135 4.170 -0.002 0.000 0.287 216 I C 1.481 177.592 176.117 -0.010 0.000 1.186 216 I CA 1.074 62.325 61.300 -0.083 0.000 1.417 216 I CB 0.090 37.968 38.000 -0.203 0.000 1.377 216 I HN 0.484 nan 8.210 nan 0.000 0.556 217 G N 5.160 113.982 108.800 0.036 0.000 2.168 217 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.263 217 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.263 217 G C 0.620 175.545 174.900 0.041 0.000 0.977 217 G CA 0.792 45.920 45.100 0.047 0.000 0.659 217 G HN 0.661 nan 8.290 nan 0.000 0.533 218 I N -0.393 120.198 120.570 0.036 0.000 3.873 218 I HA 0.495 4.664 4.170 -0.002 0.000 0.284 218 I C 1.497 177.654 176.117 0.067 0.000 1.186 218 I CA 0.742 62.064 61.300 0.037 0.000 1.362 218 I CB 0.520 38.527 38.000 0.010 0.000 1.432 218 I HN 1.013 nan 8.210 nan 0.000 0.454 219 G N 2.271 111.096 108.800 0.042 0.000 2.722 219 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 -0.603 174.259 174.900 -0.064 0.000 1.282 219 G CA -0.543 44.560 45.100 0.006 0.000 0.817 219 G HN 0.432 nan 8.290 nan 0.000 0.605 220 R N 0.462 120.770 120.500 -0.320 0.000 2.594 220 R HA 0.500 4.839 4.340 -0.002 0.000 0.265 220 R C -0.308 175.847 176.300 -0.241 0.000 1.070 220 R CA -1.129 54.866 56.100 -0.175 0.000 0.909 220 R CB 1.085 31.320 30.300 -0.109 0.000 1.243 220 R HN 0.626 nan 8.270 nan 0.000 0.455 221 I N 5.190 125.750 120.570 -0.017 0.000 2.396 221 I HA 0.235 4.404 4.170 -0.002 0.000 0.289 221 I C 0.392 176.499 176.117 -0.017 0.000 1.056 221 I CA -0.255 61.060 61.300 0.025 0.000 1.365 221 I CB 0.991 39.047 38.000 0.093 0.000 1.407 221 I HN 0.383 nan 8.210 nan 0.000 0.509 222 V N 2.034 121.929 119.914 -0.030 0.000 3.156 222 V HA 0.619 4.738 4.120 -0.002 0.000 0.310 222 V C -0.280 175.771 176.094 -0.073 0.000 1.234 222 V CA -0.657 61.617 62.300 -0.044 0.000 1.065 222 V CB 1.953 33.748 31.823 -0.046 0.000 1.088 222 V HN 0.577 nan 8.190 nan 0.000 0.451 223 T N 1.456 115.953 114.554 -0.095 0.000 2.767 223 T HA 0.726 5.075 4.350 -0.002 0.000 0.284 223 T C 0.247 174.790 174.700 -0.263 0.000 0.973 223 T CA 0.331 62.324 62.100 -0.179 0.000 0.996 223 T CB 0.996 69.799 68.868 -0.109 0.000 0.927 223 T HN 1.305 nan 8.240 nan 0.000 0.456 224 G N 1.821 110.249 108.800 -0.620 0.000 2.462 224 G HA2 0.646 4.605 3.960 -0.002 0.000 0.319 224 G HA3 0.646 4.605 3.960 -0.002 0.000 0.319 224 G C -1.015 173.605 174.900 -0.467 0.000 1.171 224 G CA -0.654 44.067 45.100 -0.632 0.000 0.920 224 G HN 0.631 nan 8.290 nan 0.000 0.499 225 K N 0.147 120.584 120.400 0.062 0.000 2.471 225 K HA 0.399 4.718 4.320 -0.002 0.000 0.252 225 K C 0.037 176.942 176.600 0.508 0.000 0.938 225 K CA -0.697 55.722 56.287 0.220 0.000 0.796 225 K CB 1.622 34.220 32.500 0.163 0.000 1.161 225 K HN 0.524 nan 8.250 nan 0.000 0.425 226 R N 1.919 122.679 120.500 0.433 0.000 2.543 226 R HA 0.236 4.575 4.340 -0.002 0.000 0.268 226 R C 1.202 177.615 176.300 0.187 0.000 1.067 226 R CA -0.566 55.760 56.100 0.376 0.000 1.142 226 R CB 0.607 31.019 30.300 0.186 0.000 1.110 226 R HN 0.638 nan 8.270 nan 0.000 0.549 227 R N 1.148 121.577 120.500 -0.118 0.000 2.139 227 R HA -0.182 4.157 4.340 -0.002 0.000 0.243 227 R C 0.906 177.024 176.300 -0.303 0.000 1.145 227 R CA 2.313 58.036 56.100 -0.628 0.000 0.976 227 R CB -0.163 29.298 30.300 -1.398 0.000 0.866 227 R HN 0.703 nan 8.270 nan 0.000 0.449 228 D N -1.730 118.573 120.400 -0.162 0.000 2.349 228 D HA 0.034 4.673 4.640 -0.002 0.000 0.224 228 D C 1.119 177.407 176.300 -0.021 0.000 1.029 228 D CA 0.934 54.878 54.000 -0.093 0.000 0.879 228 D CB 0.227 40.982 40.800 -0.075 0.000 0.906 228 D HN 0.408 nan 8.370 nan 0.000 0.528 229 G N -0.113 108.702 108.800 0.025 0.000 2.194 229 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.236 229 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.236 229 G C 0.504 175.447 174.900 0.071 0.000 0.987 229 G CA 0.441 45.576 45.100 0.058 0.000 0.635 229 G HN 0.795 nan 8.290 nan 0.000 0.520 230 T N -0.158 114.443 114.554 0.078 0.000 2.882 230 T HA 0.652 5.001 4.350 -0.002 0.000 0.287 230 T C 0.437 175.226 174.700 0.149 0.000 1.014 230 T CA 0.681 62.835 62.100 0.091 0.000 1.049 230 T CB 1.866 70.779 68.868 0.075 0.000 1.001 230 T HN 1.241 nan 8.240 nan 0.000 0.525 231 T N -0.452 114.179 114.554 0.128 0.000 2.932 231 T HA 0.777 5.126 4.350 -0.002 0.000 0.289 231 T C -0.750 174.056 174.700 0.176 0.000 1.039 231 T CA -1.043 61.113 62.100 0.093 0.000 1.024 231 T CB 1.211 70.081 68.868 0.004 0.000 1.090 231 T HN 0.944 nan 8.240 nan 0.000 0.496 232 F N -1.468 118.485 119.950 0.005 0.000 2.641 232 F HA 0.754 5.280 4.527 -0.002 0.000 0.308 232 F C -3.219 172.581 175.800 -0.000 0.000 1.105 232 F CA -2.721 55.270 58.000 -0.014 0.000 0.964 232 F CB 0.861 39.827 39.000 -0.056 0.000 1.294 232 F HN 0.411 nan 8.300 nan 0.000 0.442 233 P HA 0.378 nan 4.420 nan 0.000 0.276 233 P C -1.185 176.215 177.300 0.166 0.000 1.230 233 P CA -0.114 63.022 63.100 0.059 0.000 0.776 233 P CB 1.453 33.201 31.700 0.080 0.000 0.888 234 M N 0.539 120.191 119.600 0.088 0.000 2.470 234 M HA 0.443 4.922 4.480 -0.002 0.000 0.285 234 M C -0.887 175.499 176.300 0.144 0.000 1.213 234 M CA -0.903 54.503 55.300 0.177 0.000 0.901 234 M CB 2.647 35.376 32.600 0.214 0.000 1.718 234 M HN 0.251 nan 8.290 nan 0.000 0.469 235 H N 2.250 121.382 119.070 0.103 0.000 2.473 235 H HA 0.677 5.232 4.556 -0.002 0.000 0.327 235 H C -2.078 173.318 175.328 0.113 0.000 1.105 235 H CA -0.535 55.565 56.048 0.086 0.000 1.280 235 H CB 1.845 31.650 29.762 0.072 0.000 1.450 235 H HN 0.759 nan 8.280 nan 0.000 0.492 236 L N 3.956 124.920 121.223 -0.431 0.000 2.349 236 L HA 0.344 4.683 4.340 -0.002 0.000 0.278 236 L C -1.054 175.701 176.870 -0.193 0.000 0.996 236 L CA -0.193 54.553 54.840 -0.157 0.000 0.825 236 L CB 1.752 43.755 42.059 -0.095 0.000 1.243 236 L HN 0.450 nan 8.230 nan 0.000 0.412 237 S N 5.469 121.237 115.700 0.112 0.000 2.578 237 S HA 0.816 5.285 4.470 -0.002 0.000 0.301 237 S C -0.635 174.104 174.600 0.231 0.000 1.091 237 S CA -0.500 57.816 58.200 0.193 0.000 1.032 237 S CB 1.505 64.887 63.200 0.303 0.000 1.064 237 S HN 0.526 nan 8.310 nan 0.000 0.508 238 I N 1.076 121.754 120.570 0.181 0.000 2.619 238 I HA 0.618 4.787 4.170 -0.002 0.000 0.292 238 I C 0.234 176.470 176.117 0.199 0.000 1.100 238 I CA -0.699 60.702 61.300 0.168 0.000 1.043 238 I CB 2.372 40.400 38.000 0.047 0.000 1.239 238 I HN 0.740 nan 8.210 nan 0.000 0.420 239 G N 3.030 111.986 108.800 0.260 0.000 2.511 239 G HA2 0.665 4.624 3.960 -0.002 0.000 0.318 239 G HA3 0.665 4.624 3.960 -0.002 0.000 0.318 239 G C -1.691 173.354 174.900 0.240 0.000 1.210 239 G CA -0.361 44.879 45.100 0.232 0.000 0.969 239 G HN 0.644 nan 8.290 nan 0.000 0.484 240 E N -0.633 119.670 120.200 0.171 0.000 2.238 240 E HA 0.631 4.980 4.350 -0.002 0.000 0.267 240 E C -0.671 175.932 176.600 0.005 0.000 0.887 240 E CA -0.819 55.608 56.400 0.044 0.000 0.769 240 E CB 1.745 31.517 29.700 0.120 0.000 1.187 240 E HN 0.563 nan 8.360 nan 0.000 0.416 241 M N 1.024 120.585 119.600 -0.065 0.000 2.618 241 M HA 0.478 4.957 4.480 -0.002 0.000 0.281 241 M C -1.676 174.623 176.300 -0.002 0.000 1.267 241 M CA -0.846 54.453 55.300 -0.003 0.000 0.845 241 M CB 2.110 34.732 32.600 0.036 0.000 1.732 241 M HN 0.130 nan 8.290 nan 0.000 0.461 242 Q N 0.895 120.713 119.800 0.031 0.000 2.282 242 Q HA 0.739 5.078 4.340 -0.002 0.000 0.260 242 Q C -1.313 174.750 176.000 0.104 0.000 0.964 242 Q CA -0.368 55.471 55.803 0.060 0.000 0.880 242 Q CB 2.082 30.832 28.738 0.020 0.000 1.286 242 Q HN 0.865 nan 8.270 nan 0.000 0.445 243 S N -0.075 115.740 115.700 0.191 0.000 2.677 243 S HA 0.542 5.011 4.470 -0.002 0.000 0.283 243 S C 0.225 174.914 174.600 0.148 0.000 1.159 243 S CA 0.270 58.538 58.200 0.113 0.000 1.001 243 S CB 0.779 63.962 63.200 -0.028 0.000 1.032 243 S HN 0.890 nan 8.310 nan 0.000 0.487 244 G N 2.823 111.668 108.800 0.074 0.000 2.305 244 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.287 244 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.287 244 G C 1.275 176.214 174.900 0.065 0.000 1.036 244 G CA 0.883 46.022 45.100 0.065 0.000 0.887 244 G HN 2.209 nan 8.290 nan 0.000 0.505 245 G N -2.031 106.800 108.800 0.052 0.000 2.179 245 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.260 245 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.260 245 G C 0.067 174.972 174.900 0.007 0.000 0.977 245 G CA 1.003 46.119 45.100 0.026 0.000 0.641 245 G HN 0.959 nan 8.290 nan 0.000 0.533 246 E N 0.625 120.838 120.200 0.020 0.000 2.227 246 E HA 0.527 4.876 4.350 -0.002 0.000 0.268 246 E C -2.520 173.954 176.600 -0.211 0.000 0.907 246 E CA -2.021 54.320 56.400 -0.099 0.000 0.786 246 E CB 2.388 32.004 29.700 -0.140 0.000 1.191 246 E HN 0.169 nan 8.360 nan 0.000 0.411 247 P HA 0.265 nan 4.420 nan 0.000 0.278 247 P C -1.093 175.701 177.300 -0.843 0.000 1.238 247 P CA -0.104 62.716 63.100 -0.468 0.000 0.794 247 P CB 0.450 31.900 31.700 -0.418 0.000 0.955 248 Y N 0.688 120.713 120.300 -0.458 0.000 2.492 248 Y HA 0.487 5.036 4.550 -0.002 0.000 0.346 248 Y C -0.217 175.369 175.900 -0.523 0.000 0.997 248 Y CA -0.577 57.306 58.100 -0.361 0.000 1.025 248 Y CB 1.803 40.175 38.460 -0.146 0.000 1.263 248 Y HN 0.177 nan 8.280 nan 0.000 0.454 249 F N 0.893 120.928 119.950 0.141 0.000 2.458 249 F HA 0.579 5.104 4.527 -0.002 0.000 0.336 249 F C 0.039 175.860 175.800 0.036 0.000 1.114 249 F CA -0.801 57.241 58.000 0.070 0.000 0.987 249 F CB 2.014 41.027 39.000 0.022 0.000 1.130 249 F HN 0.250 nan 8.300 nan 0.000 0.458 250 T N 2.186 116.835 114.554 0.158 0.000 2.771 250 T HA 0.598 4.947 4.350 -0.002 0.000 0.281 250 T C 0.134 174.716 174.700 -0.196 0.000 0.982 250 T CA -0.773 61.290 62.100 -0.062 0.000 0.978 250 T CB 1.299 70.128 68.868 -0.065 0.000 0.930 250 T HN 0.825 nan 8.240 nan 0.000 0.447 251 G N 2.003 110.593 108.800 -0.350 0.000 2.415 251 G HA2 0.675 4.634 3.960 -0.002 0.000 0.327 251 G HA3 0.675 4.634 3.960 -0.002 0.000 0.327 251 G C -1.206 173.345 174.900 -0.582 0.000 1.182 251 G CA -0.588 44.347 45.100 -0.275 0.000 0.924 251 G HN 0.569 nan 8.290 nan 0.000 0.470 252 F N 1.263 121.267 119.950 0.090 0.000 2.467 252 F HA 0.508 5.034 4.527 -0.001 0.000 0.336 252 F C 0.023 175.898 175.800 0.125 0.000 1.123 252 F CA -0.916 57.142 58.000 0.096 0.000 0.964 252 F CB 2.628 41.681 39.000 0.088 0.000 1.136 252 F HN 0.176 nan 8.300 nan 0.000 0.447 253 V N 4.014 124.085 119.914 0.261 0.000 2.444 253 V HA 0.473 4.592 4.120 -0.002 0.000 0.294 253 V C -0.341 175.881 176.094 0.213 0.000 1.022 253 V CA -0.900 61.551 62.300 0.252 0.000 0.850 253 V CB 1.704 33.722 31.823 0.326 0.000 0.992 253 V HN 0.717 nan 8.190 nan 0.000 0.426 254 R N 3.094 123.725 120.500 0.219 0.000 2.265 254 R HA 0.347 4.686 4.340 -0.002 0.000 0.328 254 R C -0.652 175.739 176.300 0.151 0.000 0.969 254 R CA -0.610 55.585 56.100 0.158 0.000 0.832 254 R CB 0.995 31.391 30.300 0.160 0.000 1.139 254 R HN 0.751 nan 8.270 nan 0.000 0.457 255 D N 5.100 125.541 120.400 0.067 0.000 2.346 255 D HA 0.007 4.646 4.640 -0.002 0.000 0.260 255 D C 0.849 177.187 176.300 0.062 0.000 1.252 255 D CA -0.007 54.016 54.000 0.038 0.000 0.895 255 D CB 0.917 41.616 40.800 -0.168 0.000 1.097 255 D HN 0.632 nan 8.370 nan 0.000 0.489 256 L N 2.834 124.132 121.223 0.126 0.000 2.492 256 L HA 0.014 4.353 4.340 -0.002 0.000 0.223 256 L C 1.546 178.450 176.870 0.058 0.000 1.132 256 L CA 0.296 55.190 54.840 0.088 0.000 0.850 256 L CB -0.561 41.561 42.059 0.105 0.000 0.966 256 L HN 0.468 nan 8.230 nan 0.000 0.454 257 T N 0.000 114.586 114.554 0.053 0.000 3.816 257 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 257 T CA 0.000 62.113 62.100 0.022 0.000 1.349 257 T CB 0.000 68.876 68.868 0.013 0.000 0.612 257 T HN 0.000 nan 8.240 nan 0.000 0.658