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_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 0.000 174.653 174.700 -0.078 0.000 1.109 151 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 151 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 152 I N 2.720 123.238 120.570 -0.087 0.000 2.545 152 I HA 0.662 4.832 4.170 -0.001 0.000 0.292 152 I C -2.187 173.921 176.117 -0.015 0.000 1.040 152 I CA -2.057 59.163 61.300 -0.135 0.000 1.068 152 I CB 2.441 40.242 38.000 -0.331 0.000 1.251 152 I HN 0.474 nan 8.210 nan 0.000 0.424 153 P HA 0.271 nan 4.420 nan 0.000 0.274 153 P C -0.699 176.725 177.300 0.206 0.000 1.256 153 P CA -0.083 63.101 63.100 0.139 0.000 0.795 153 P CB 0.613 32.421 31.700 0.180 0.000 1.038 154 D N -1.305 119.178 120.400 0.137 0.000 2.333 154 D HA 0.157 4.797 4.640 -0.001 0.000 0.208 154 D C 0.635 176.991 176.300 0.093 0.000 0.984 154 D CA -0.034 54.036 54.000 0.118 0.000 0.873 154 D CB -0.457 40.379 40.800 0.060 0.000 0.935 154 D HN 0.367 nan 8.370 nan 0.000 0.521 155 A N 0.718 123.592 122.820 0.091 0.000 2.376 155 A HA 0.538 4.858 4.320 -0.001 0.000 0.298 155 A C -0.326 177.257 177.584 -0.003 0.000 1.271 155 A CA -0.413 51.640 52.037 0.027 0.000 0.926 155 A CB -0.186 18.850 19.000 0.060 0.000 1.141 155 A HN 0.263 nan 8.150 nan 0.000 0.539 156 M N 3.760 123.277 119.600 -0.138 0.000 2.395 156 M HA 0.754 5.234 4.480 -0.001 0.000 0.307 156 M C -1.644 174.495 176.300 -0.267 0.000 1.091 156 M CA -0.468 54.629 55.300 -0.340 0.000 0.919 156 M CB 1.170 33.545 32.600 -0.375 0.000 1.662 156 M HN 0.457 nan 8.290 nan 0.000 0.440 157 I N 4.719 125.142 120.570 -0.245 0.000 2.533 157 I HA 0.572 4.741 4.170 -0.001 0.000 0.290 157 I C -1.199 174.884 176.117 -0.057 0.000 1.056 157 I CA -1.037 60.222 61.300 -0.067 0.000 1.057 157 I CB 2.256 40.263 38.000 0.013 0.000 1.240 157 I HN 0.423 nan 8.210 nan 0.000 0.423 158 V N 6.565 126.489 119.914 0.017 0.000 2.459 158 V HA 0.544 4.663 4.120 -0.001 0.000 0.295 158 V C -0.039 176.133 176.094 0.130 0.000 1.029 158 V CA -0.569 61.768 62.300 0.062 0.000 0.874 158 V CB 1.770 33.612 31.823 0.033 0.000 0.985 158 V HN 0.580 nan 8.190 nan 0.000 0.438 159 I N 0.973 121.663 120.570 0.200 0.000 2.846 159 I HA 0.791 4.961 4.170 -0.001 0.000 0.307 159 I C -0.194 176.098 176.117 0.292 0.000 1.053 159 I CA -0.853 60.575 61.300 0.213 0.000 1.050 159 I CB 2.102 40.213 38.000 0.185 0.000 1.239 159 I HN 0.632 nan 8.210 nan 0.000 0.439 160 D N 3.003 123.521 120.400 0.197 0.000 2.440 160 D HA 0.196 4.835 4.640 -0.001 0.000 0.269 160 D C 1.248 177.542 176.300 -0.010 0.000 1.249 160 D CA -0.241 53.731 54.000 -0.046 0.000 1.055 160 D CB 0.346 41.126 40.800 -0.034 0.000 1.104 160 D HN 0.767 nan 8.370 nan 0.000 0.561 161 G N -2.272 106.419 108.800 -0.182 0.000 2.776 161 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.209 161 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.209 161 G C 0.680 175.364 174.900 -0.359 0.000 1.145 161 G CA 0.259 45.272 45.100 -0.145 0.000 0.791 161 G HN 0.557 nan 8.290 nan 0.000 0.530 162 H N -0.795 118.299 119.070 0.039 0.000 2.785 162 H HA 0.232 4.788 4.556 -0.000 0.000 0.268 162 H C 1.844 177.189 175.328 0.028 0.000 1.153 162 H CA 0.261 56.323 56.048 0.023 0.000 1.111 162 H CB 0.819 30.578 29.762 -0.004 0.000 1.633 162 H HN 0.359 nan 8.280 nan 0.000 0.576 163 G N 1.546 110.416 108.800 0.117 0.000 2.159 163 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.256 163 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.256 163 G C 0.172 175.107 174.900 0.059 0.000 0.977 163 G CA -0.081 45.079 45.100 0.101 0.000 0.652 163 G HN 0.197 nan 8.290 nan 0.000 0.531 164 I N 1.608 122.219 120.570 0.069 0.000 2.416 164 I HA 0.306 4.475 4.170 -0.001 0.000 0.288 164 I C 1.359 177.489 176.117 0.022 0.000 1.051 164 I CA -1.366 59.946 61.300 0.019 0.000 1.375 164 I CB 0.607 38.623 38.000 0.028 0.000 1.407 164 I HN 0.059 nan 8.210 nan 0.000 0.516 165 I N 6.839 127.380 120.570 -0.048 0.000 2.668 165 I HA -0.078 4.092 4.170 -0.001 0.000 0.285 165 I C 1.388 177.505 176.117 -0.001 0.000 1.168 165 I CA 0.245 61.519 61.300 -0.043 0.000 1.424 165 I CB 0.485 38.377 38.000 -0.181 0.000 1.377 165 I HN 0.562 nan 8.210 nan 0.000 0.560 166 Q N 5.802 125.638 119.800 0.059 0.000 2.423 166 Q HA 0.353 4.693 4.340 -0.001 0.000 0.231 166 Q C 0.012 176.041 176.000 0.048 0.000 0.894 166 Q CA 0.454 56.296 55.803 0.064 0.000 0.938 166 Q CB 1.136 29.938 28.738 0.106 0.000 1.079 166 Q HN 0.644 nan 8.270 nan 0.000 0.552 167 L N -0.475 120.791 121.223 0.072 0.000 2.434 167 L HA 0.586 4.926 4.340 -0.001 0.000 0.260 167 L C -1.889 175.097 176.870 0.193 0.000 0.983 167 L CA -0.847 54.046 54.840 0.089 0.000 0.820 167 L CB 2.207 44.285 42.059 0.031 0.000 1.361 167 L HN -0.098 nan 8.230 nan 0.000 0.410 168 F N 3.537 123.473 119.950 -0.023 0.000 2.941 168 F HA 0.424 4.951 4.527 -0.000 0.000 0.359 168 F C 0.004 175.815 175.800 0.018 0.000 1.231 168 F CA -0.454 57.539 58.000 -0.012 0.000 1.089 168 F CB 1.602 40.596 39.000 -0.009 0.000 1.407 168 F HN 0.550 nan 8.300 nan 0.000 0.538 169 S N 2.277 117.881 115.700 -0.161 0.000 2.589 169 S HA 0.157 4.627 4.470 -0.001 0.000 0.265 169 S C 1.174 175.709 174.600 -0.108 0.000 1.342 169 S CA 0.163 58.305 58.200 -0.096 0.000 1.005 169 S CB 1.214 64.362 63.200 -0.087 0.000 0.909 169 S HN 0.636 nan 8.310 nan 0.000 0.555 170 T N 1.963 116.499 114.554 -0.030 0.000 2.699 170 T HA -0.124 4.225 4.350 -0.001 0.000 0.268 170 T C 2.116 176.796 174.700 -0.033 0.000 1.036 170 T CA 1.778 63.874 62.100 -0.007 0.000 1.147 170 T CB -0.977 67.897 68.868 0.010 0.000 0.862 170 T HN 0.861 nan 8.240 nan 0.000 0.446 171 A N 1.132 123.924 122.820 -0.046 0.000 2.015 171 A HA 0.271 4.591 4.320 -0.001 0.000 0.219 171 A C 2.594 180.131 177.584 -0.078 0.000 1.163 171 A CA 1.585 53.595 52.037 -0.045 0.000 0.646 171 A CB -0.873 18.115 19.000 -0.020 0.000 0.806 171 A HN 0.515 nan 8.150 nan 0.000 0.448 172 A N -0.036 122.678 122.820 -0.177 0.000 1.929 172 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 172 A C 1.877 179.338 177.584 -0.205 0.000 1.176 172 A CA 1.452 53.322 52.037 -0.279 0.000 0.628 172 A CB -0.429 18.092 19.000 -0.798 0.000 0.816 172 A HN 0.616 nan 8.150 nan 0.000 0.444 173 E N -0.628 119.472 120.200 -0.166 0.000 2.051 173 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 173 E C 2.309 179.022 176.600 0.187 0.000 0.991 173 E CA 1.238 57.776 56.400 0.230 0.000 0.799 173 E CB -0.191 29.641 29.700 0.221 0.000 0.748 173 E HN 0.573 nan 8.360 nan 0.000 0.449 174 R N 0.613 121.147 120.500 0.058 0.000 2.096 174 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 174 R C 2.389 178.657 176.300 -0.053 0.000 1.127 174 R CA 0.876 56.979 56.100 0.005 0.000 0.968 174 R CB -0.139 30.144 30.300 -0.028 0.000 0.861 174 R HN 0.128 nan 8.270 nan 0.000 0.440 175 L N -0.150 121.014 121.223 -0.099 0.000 2.044 175 L HA -0.021 4.318 4.340 -0.001 0.000 0.205 175 L C 1.461 178.107 176.870 -0.373 0.000 1.075 175 L CA 1.768 56.407 54.840 -0.336 0.000 0.747 175 L CB -0.360 41.444 42.059 -0.425 0.000 0.903 175 L HN 0.102 nan 8.230 nan 0.000 0.435 176 F N -0.186 119.836 119.950 0.121 0.000 2.754 176 F HA 0.325 4.851 4.527 -0.001 0.000 0.297 176 F C 1.860 177.818 175.800 0.262 0.000 1.122 176 F CA 0.596 58.793 58.000 0.327 0.000 1.400 176 F CB -0.195 39.174 39.000 0.615 0.000 1.117 176 F HN 0.228 nan 8.300 nan 0.000 0.587 177 G N -0.497 108.468 108.800 0.276 0.000 2.148 177 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.254 177 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.254 177 G C -0.369 174.524 174.900 -0.011 0.000 0.981 177 G CA -0.279 44.858 45.100 0.061 0.000 0.670 177 G HN 0.316 nan 8.290 nan 0.000 0.528 178 W N 0.973 122.433 121.300 0.267 0.000 2.632 178 W HA 0.665 5.324 4.660 -0.001 0.000 0.328 178 W C 0.774 177.437 176.519 0.239 0.000 1.044 178 W CA -0.321 57.131 57.345 0.179 0.000 1.225 178 W CB 1.552 31.044 29.460 0.053 0.000 1.396 178 W HN 0.465 nan 8.180 nan 0.000 0.499 179 S N 0.873 116.792 115.700 0.364 0.000 2.617 179 S HA 0.099 4.569 4.470 -0.001 0.000 0.269 179 S C 1.002 175.758 174.600 0.261 0.000 1.292 179 S CA -0.272 58.102 58.200 0.290 0.000 1.010 179 S CB 1.534 64.838 63.200 0.175 0.000 0.944 179 S HN 0.711 nan 8.310 nan 0.000 0.536 180 E N 0.048 120.409 120.200 0.269 0.000 2.118 180 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 180 E C 1.734 178.369 176.600 0.057 0.000 0.992 180 E CA 1.014 57.525 56.400 0.185 0.000 0.804 180 E CB -0.184 29.640 29.700 0.206 0.000 0.741 180 E HN 0.692 nan 8.360 nan 0.000 0.458 181 L N 1.317 122.585 121.223 0.075 0.000 2.043 181 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 181 L C 1.633 178.519 176.870 0.026 0.000 1.075 181 L CA 1.984 56.851 54.840 0.047 0.000 0.752 181 L CB -0.188 41.906 42.059 0.057 0.000 0.891 181 L HN 0.094 nan 8.230 nan 0.000 0.432 182 E N -1.366 118.867 120.200 0.056 0.000 2.216 182 E HA 0.082 4.432 4.350 -0.001 0.000 0.192 182 E C 2.145 178.669 176.600 -0.128 0.000 0.973 182 E CA 0.762 57.198 56.400 0.059 0.000 0.851 182 E CB -0.241 29.624 29.700 0.274 0.000 0.804 182 E HN 0.547 nan 8.360 nan 0.000 0.477 183 A N 1.285 123.950 122.820 -0.258 0.000 1.897 183 A HA -0.009 4.311 4.320 -0.001 0.000 0.215 183 A C 1.201 178.512 177.584 -0.454 0.000 1.181 183 A CA 0.332 51.985 52.037 -0.639 0.000 0.620 183 A CB -0.426 17.844 19.000 -1.218 0.000 0.821 183 A HN 0.113 nan 8.150 nan 0.000 0.443 184 I N 0.044 120.458 120.570 -0.259 0.000 2.683 184 I HA 0.222 4.392 4.170 -0.001 0.000 0.286 184 I C 1.580 177.618 176.117 -0.132 0.000 1.175 184 I CA 1.258 62.468 61.300 -0.150 0.000 1.429 184 I CB 0.306 38.272 38.000 -0.057 0.000 1.371 184 I HN 0.557 nan 8.210 nan 0.000 0.569 185 G N 4.240 112.973 108.800 -0.112 0.000 2.217 185 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.246 185 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.246 185 G C 0.236 175.061 174.900 -0.125 0.000 0.990 185 G CA -0.365 44.682 45.100 -0.089 0.000 0.627 185 G HN 0.606 nan 8.290 nan 0.000 0.522 186 Q N 0.017 119.695 119.800 -0.204 0.000 2.221 186 Q HA 0.433 4.773 4.340 -0.001 0.000 0.242 186 Q C 0.200 176.067 176.000 -0.221 0.000 0.940 186 Q CA -0.578 55.079 55.803 -0.243 0.000 0.896 186 Q CB 0.914 29.416 28.738 -0.393 0.000 1.226 186 Q HN 0.374 nan 8.270 nan 0.000 0.463 187 N N -0.416 118.171 118.700 -0.188 0.000 2.518 187 N HA -0.044 4.695 4.740 -0.001 0.000 0.266 187 N C 0.776 176.154 175.510 -0.220 0.000 1.196 187 N CA -0.095 52.867 53.050 -0.148 0.000 0.947 187 N CB 0.920 39.345 38.487 -0.103 0.000 1.098 187 N HN 0.391 nan 8.380 nan 0.000 0.450 188 V N 3.136 122.939 119.914 -0.186 0.000 2.828 188 V HA -0.222 3.898 4.120 -0.001 0.000 0.260 188 V C 1.637 177.538 176.094 -0.321 0.000 1.101 188 V CA 2.061 64.206 62.300 -0.258 0.000 1.123 188 V CB -1.065 30.647 31.823 -0.186 0.000 0.704 188 V HN 0.906 nan 8.190 nan 0.000 0.493 189 N N 1.593 120.138 118.700 -0.260 0.000 2.519 189 N HA -0.181 4.559 4.740 -0.001 0.000 0.186 189 N C 1.544 176.947 175.510 -0.179 0.000 1.062 189 N CA 1.969 54.877 53.050 -0.237 0.000 0.910 189 N CB -1.070 37.340 38.487 -0.129 0.000 0.958 189 N HN 0.735 nan 8.380 nan 0.000 0.445 190 I N -2.937 117.503 120.570 -0.216 0.000 2.916 190 I HA 0.005 4.175 4.170 -0.001 0.000 0.267 190 I C 0.944 177.017 176.117 -0.073 0.000 1.263 190 I CA 0.907 62.105 61.300 -0.170 0.000 1.471 190 I CB -0.218 37.574 38.000 -0.347 0.000 1.089 190 I HN 0.001 nan 8.210 nan 0.000 0.468 191 L N 2.144 123.277 121.223 -0.151 0.000 2.653 191 L HA 0.393 4.732 4.340 -0.001 0.000 0.231 191 L C 0.386 177.299 176.870 0.071 0.000 1.153 191 L CA -0.145 54.666 54.840 -0.048 0.000 0.933 191 L CB -0.324 41.468 42.059 -0.444 0.000 1.175 191 L HN 0.437 nan 8.230 nan 0.000 0.473 192 M N -2.242 117.367 119.600 0.014 0.000 2.531 192 M HA 0.682 5.162 4.480 -0.001 0.000 0.286 192 M C -3.002 173.313 176.300 0.024 0.000 1.232 192 M CA -1.937 53.368 55.300 0.009 0.000 0.877 192 M CB 2.109 34.678 32.600 -0.052 0.000 1.726 192 M HN -0.334 nan 8.290 nan 0.000 0.463 193 P HA 0.260 nan 4.420 nan 0.000 0.274 193 P C -0.964 176.351 177.300 0.024 0.000 1.256 193 P CA -0.139 62.978 63.100 0.029 0.000 0.795 193 P CB 0.431 32.145 31.700 0.022 0.000 1.038 194 E N 1.097 121.312 120.200 0.024 0.000 2.349 194 E HA 0.146 4.496 4.350 -0.001 0.000 0.265 194 E C -1.340 175.275 176.600 0.025 0.000 1.064 194 E CA -1.320 55.092 56.400 0.020 0.000 0.886 194 E CB -0.054 29.655 29.700 0.015 0.000 1.036 194 E HN 0.410 nan 8.360 nan 0.000 0.413 195 P HA 0.070 nan 4.420 nan 0.000 0.253 195 P C 0.240 177.560 177.300 0.033 0.000 1.260 195 P CA 0.126 63.239 63.100 0.023 0.000 0.800 195 P CB 0.509 32.222 31.700 0.022 0.000 1.162 196 D N 1.034 121.478 120.400 0.073 0.000 2.123 196 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 196 D C 2.030 178.355 176.300 0.042 0.000 0.992 196 D CA 1.049 55.133 54.000 0.140 0.000 0.833 196 D CB -0.172 40.737 40.800 0.182 0.000 0.954 196 D HN 0.233 nan 8.370 nan 0.000 0.455 197 R N 0.733 121.237 120.500 0.008 0.000 2.094 197 R HA -0.169 4.171 4.340 -0.001 0.000 0.239 197 R C 2.251 178.518 176.300 -0.055 0.000 1.137 197 R CA 2.268 58.350 56.100 -0.031 0.000 0.943 197 R CB -0.282 30.002 30.300 -0.026 0.000 0.850 197 R HN 0.202 nan 8.270 nan 0.000 0.433 198 S N -0.335 115.331 115.700 -0.057 0.000 2.442 198 S HA -0.092 4.377 4.470 -0.001 0.000 0.236 198 S C 1.762 176.278 174.600 -0.140 0.000 1.007 198 S CA 0.966 59.121 58.200 -0.075 0.000 0.965 198 S CB -0.131 63.039 63.200 -0.049 0.000 0.773 198 S HN 0.456 nan 8.310 nan 0.000 0.504 199 R N -0.802 119.558 120.500 -0.233 0.000 2.334 199 R HA 0.272 4.612 4.340 -0.001 0.000 0.212 199 R C 2.110 177.859 176.300 -0.918 0.000 0.897 199 R CA 0.225 56.031 56.100 -0.489 0.000 1.056 199 R CB -0.298 29.725 30.300 -0.461 0.000 1.046 199 R HN 0.546 nan 8.270 nan 0.000 0.513 200 H N 1.264 119.914 119.070 -0.700 0.000 2.353 200 H HA -0.115 4.441 4.556 -0.001 0.000 0.300 200 H C 0.760 175.875 175.328 -0.355 0.000 1.090 200 H CA 1.647 57.343 56.048 -0.587 0.000 1.327 200 H CB 0.468 30.114 29.762 -0.193 0.000 1.383 200 H HN 0.104 nan 8.280 nan 0.000 0.508 201 D N -0.317 119.974 120.400 -0.182 0.000 2.149 201 D HA -0.105 4.535 4.640 -0.001 0.000 0.198 201 D C 2.303 178.508 176.300 -0.158 0.000 0.990 201 D CA 0.966 54.896 54.000 -0.116 0.000 0.839 201 D CB -0.137 40.631 40.800 -0.054 0.000 0.948 201 D HN 0.222 nan 8.370 nan 0.000 0.460 202 S N -0.671 114.892 115.700 -0.228 0.000 2.406 202 S HA -0.088 4.381 4.470 -0.001 0.000 0.228 202 S C 1.849 176.408 174.600 -0.068 0.000 1.020 202 S CA 0.367 58.480 58.200 -0.145 0.000 0.965 202 S CB -0.293 62.822 63.200 -0.142 0.000 0.798 202 S HN 0.446 nan 8.310 nan 0.000 0.488 203 Y N 1.417 121.613 120.300 -0.173 0.000 2.128 203 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 203 Y C 2.245 178.022 175.900 -0.206 0.000 1.154 203 Y CA 0.753 58.720 58.100 -0.222 0.000 1.149 203 Y CB -0.481 37.753 38.460 -0.377 0.000 0.976 203 Y HN 0.207 nan 8.280 nan 0.000 0.505 204 I N 0.023 120.512 120.570 -0.136 0.000 2.202 204 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 204 I C 2.628 178.736 176.117 -0.015 0.000 1.091 204 I CA 1.600 62.808 61.300 -0.153 0.000 1.368 204 I CB -0.550 37.319 38.000 -0.218 0.000 1.058 204 I HN 0.236 nan 8.210 nan 0.000 0.410 205 S N 0.897 116.581 115.700 -0.028 0.000 2.383 205 S HA -0.212 4.257 4.470 -0.001 0.000 0.227 205 S C 2.151 176.759 174.600 0.012 0.000 1.026 205 S CA 0.859 59.052 58.200 -0.011 0.000 0.981 205 S CB -0.507 62.686 63.200 -0.011 0.000 0.818 205 S HN 0.378 nan 8.310 nan 0.000 0.472 206 R N -0.390 120.131 120.500 0.035 0.000 2.115 206 R HA -0.091 4.249 4.340 -0.001 0.000 0.230 206 R C 2.272 178.614 176.300 0.069 0.000 1.111 206 R CA 1.291 57.420 56.100 0.049 0.000 0.976 206 R CB -0.500 29.841 30.300 0.069 0.000 0.870 206 R HN 0.584 nan 8.270 nan 0.000 0.445 207 Y N 1.196 121.496 120.300 0.000 0.000 2.181 207 Y HA -0.169 4.380 4.550 -0.001 0.000 0.288 207 Y C 1.971 177.887 175.900 0.026 0.000 1.146 207 Y CA 1.655 59.761 58.100 0.010 0.000 1.164 207 Y CB -0.063 38.374 38.460 -0.038 0.000 0.982 207 Y HN -0.034 nan 8.280 nan 0.000 0.515 208 R N -0.634 119.805 120.500 -0.101 0.000 2.120 208 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 208 R C 2.291 178.492 176.300 -0.166 0.000 1.123 208 R CA 1.920 57.931 56.100 -0.148 0.000 0.975 208 R CB -0.658 29.633 30.300 -0.016 0.000 0.866 208 R HN 0.558 nan 8.270 nan 0.000 0.446 209 T N -2.309 112.180 114.554 -0.108 0.000 2.937 209 T HA -0.066 4.284 4.350 -0.001 0.000 0.260 209 T C 2.043 176.684 174.700 -0.099 0.000 1.051 209 T CA 1.359 63.410 62.100 -0.082 0.000 1.141 209 T CB -0.148 68.697 68.868 -0.039 0.000 0.879 209 T HN 0.320 nan 8.240 nan 0.000 0.459 210 T N -1.300 113.184 114.554 -0.115 0.000 3.044 210 T HA 0.211 4.560 4.350 -0.001 0.000 0.255 210 T C 1.348 175.957 174.700 -0.153 0.000 1.073 210 T CA 0.661 62.706 62.100 -0.091 0.000 1.125 210 T CB -0.599 68.257 68.868 -0.020 0.000 0.908 210 T HN 0.343 nan 8.240 nan 0.000 0.480 211 S N 1.312 116.808 115.700 -0.339 0.000 3.445 211 S HA -0.119 4.351 4.470 -0.001 0.000 0.319 211 S C -0.665 173.849 174.600 -0.144 0.000 1.209 211 S CA 0.803 58.739 58.200 -0.441 0.000 0.934 211 S CB -1.671 61.387 63.200 -0.236 0.000 0.999 211 S HN 0.718 nan 8.310 nan 0.000 0.582 212 D N 2.413 122.793 120.400 -0.032 0.000 2.396 212 D HA 0.356 4.996 4.640 -0.001 0.000 0.225 212 D C -1.731 174.635 176.300 0.109 0.000 1.121 212 D CA -1.292 52.722 54.000 0.023 0.000 0.853 212 D CB 1.021 41.813 40.800 -0.014 0.000 1.043 212 D HN 0.220 nan 8.370 nan 0.000 0.500 213 P HA 0.244 nan 4.420 nan 0.000 0.276 213 P C -0.240 176.822 177.300 -0.397 0.000 1.244 213 P CA -0.152 62.923 63.100 -0.041 0.000 0.801 213 P CB 1.788 33.492 31.700 0.005 0.000 1.006 214 H N -0.060 118.963 119.070 -0.079 0.000 2.176 214 H HA 0.314 4.870 4.556 -0.001 0.000 0.228 214 H C 1.693 176.961 175.328 -0.101 0.000 0.879 214 H CA 0.377 56.373 56.048 -0.087 0.000 1.027 214 H CB 0.031 29.721 29.762 -0.119 0.000 1.356 214 H HN 0.159 nan 8.280 nan 0.000 0.425 215 I N 0.775 121.330 120.570 -0.026 0.000 2.731 215 I HA 0.043 4.213 4.170 -0.001 0.000 0.260 215 I C 0.217 176.297 176.117 -0.062 0.000 1.138 215 I CA 0.171 61.436 61.300 -0.058 0.000 1.461 215 I CB 0.370 38.319 38.000 -0.085 0.000 1.128 215 I HN 0.066 nan 8.210 nan 0.000 0.438 216 I N 2.160 122.663 120.570 -0.111 0.000 2.821 216 I HA -0.114 4.055 4.170 -0.001 0.000 0.294 216 I C 1.484 177.589 176.117 -0.020 0.000 1.210 216 I CA 1.263 62.518 61.300 -0.075 0.000 1.430 216 I CB 0.120 38.027 38.000 -0.156 0.000 1.356 216 I HN 0.505 nan 8.210 nan 0.000 0.563 217 G N 5.085 113.896 108.800 0.019 0.000 2.253 217 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.251 217 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.251 217 G C 0.720 175.637 174.900 0.029 0.000 0.998 217 G CA 0.264 45.381 45.100 0.028 0.000 0.621 217 G HN 0.516 nan 8.290 nan 0.000 0.524 218 I N 0.380 120.966 120.570 0.026 0.000 3.873 218 I HA 0.436 4.605 4.170 -0.001 0.000 0.284 218 I C 1.576 177.735 176.117 0.071 0.000 1.186 218 I CA 1.763 63.087 61.300 0.039 0.000 1.362 218 I CB -0.534 37.480 38.000 0.023 0.000 1.432 218 I HN 1.464 nan 8.210 nan 0.000 0.454 219 G N 2.384 111.201 108.800 0.028 0.000 2.730 219 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.686 219 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.686 219 G C -0.357 174.504 174.900 -0.064 0.000 1.343 219 G CA -0.505 44.572 45.100 -0.039 0.000 0.826 219 G HN 0.469 nan 8.290 nan 0.000 0.582 220 R N -0.279 120.061 120.500 -0.267 0.000 2.594 220 R HA 0.502 4.841 4.340 -0.001 0.000 0.265 220 R C -0.435 175.770 176.300 -0.158 0.000 1.070 220 R CA -1.093 54.933 56.100 -0.123 0.000 0.909 220 R CB 1.050 31.300 30.300 -0.083 0.000 1.243 220 R HN 0.654 nan 8.270 nan 0.000 0.455 221 I N 5.241 125.821 120.570 0.016 0.000 2.452 221 I HA 0.220 4.390 4.170 -0.001 0.000 0.287 221 I C 0.471 176.580 176.117 -0.013 0.000 1.079 221 I CA -0.227 61.096 61.300 0.038 0.000 1.387 221 I CB 0.953 39.007 38.000 0.090 0.000 1.404 221 I HN 0.387 nan 8.210 nan 0.000 0.522 222 V N 2.114 122.007 119.914 -0.034 0.000 3.156 222 V HA 0.637 4.756 4.120 -0.001 0.000 0.311 222 V C -0.246 175.795 176.094 -0.088 0.000 1.208 222 V CA -0.623 61.646 62.300 -0.051 0.000 1.063 222 V CB 1.991 33.785 31.823 -0.049 0.000 1.098 222 V HN 0.577 nan 8.190 nan 0.000 0.452 223 T N 1.403 115.892 114.554 -0.107 0.000 2.758 223 T HA 0.730 5.080 4.350 -0.001 0.000 0.285 223 T C 0.211 174.750 174.700 -0.267 0.000 0.981 223 T CA 0.294 62.281 62.100 -0.188 0.000 0.965 223 T CB 0.913 69.718 68.868 -0.105 0.000 0.927 223 T HN 1.296 nan 8.240 nan 0.000 0.448 224 G N 1.882 110.304 108.800 -0.630 0.000 2.488 224 G HA2 0.650 4.610 3.960 -0.001 0.000 0.318 224 G HA3 0.650 4.610 3.960 -0.001 0.000 0.318 224 G C -1.004 173.661 174.900 -0.392 0.000 1.188 224 G CA -0.642 44.098 45.100 -0.601 0.000 0.944 224 G HN 0.627 nan 8.290 nan 0.000 0.495 225 K N 0.185 120.672 120.400 0.144 0.000 2.471 225 K HA 0.381 4.701 4.320 -0.001 0.000 0.252 225 K C 0.108 177.051 176.600 0.572 0.000 0.938 225 K CA -0.697 55.769 56.287 0.299 0.000 0.796 225 K CB 1.685 34.303 32.500 0.196 0.000 1.161 225 K HN 0.526 nan 8.250 nan 0.000 0.425 226 R N 1.717 122.516 120.500 0.497 0.000 2.580 226 R HA 0.213 4.553 4.340 -0.001 0.000 0.267 226 R C 1.284 177.754 176.300 0.283 0.000 1.125 226 R CA -0.422 55.930 56.100 0.419 0.000 1.188 226 R CB 0.460 30.875 30.300 0.191 0.000 1.155 226 R HN 0.628 nan 8.270 nan 0.000 0.586 227 R N 0.993 121.514 120.500 0.035 0.000 2.105 227 R HA -0.167 4.173 4.340 -0.001 0.000 0.239 227 R C 0.992 177.183 176.300 -0.181 0.000 1.135 227 R CA 2.278 58.153 56.100 -0.375 0.000 0.967 227 R CB -0.175 29.419 30.300 -1.177 0.000 0.861 227 R HN 0.684 nan 8.270 nan 0.000 0.442 228 D N -1.808 118.531 120.400 -0.102 0.000 2.349 228 D HA 0.041 4.680 4.640 -0.001 0.000 0.224 228 D C 1.103 177.407 176.300 0.006 0.000 1.029 228 D CA 0.929 54.894 54.000 -0.060 0.000 0.879 228 D CB 0.305 41.070 40.800 -0.058 0.000 0.906 228 D HN 0.413 nan 8.370 nan 0.000 0.528 229 G N -0.032 108.802 108.800 0.057 0.000 2.213 229 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.236 229 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.236 229 G C 0.520 175.476 174.900 0.094 0.000 0.991 229 G CA 0.327 45.475 45.100 0.080 0.000 0.629 229 G HN 0.782 nan 8.290 nan 0.000 0.517 230 T N 0.561 115.173 114.554 0.096 0.000 2.918 230 T HA 0.550 4.899 4.350 -0.001 0.000 0.302 230 T C 0.566 175.383 174.700 0.195 0.000 1.045 230 T CA 0.856 63.023 62.100 0.113 0.000 1.114 230 T CB 1.619 70.537 68.868 0.084 0.000 0.965 230 T HN 1.308 nan 8.240 nan 0.000 0.540 231 T N -0.166 114.494 114.554 0.176 0.000 2.950 231 T HA 0.781 5.131 4.350 -0.001 0.000 0.288 231 T C -0.635 174.226 174.700 0.268 0.000 1.035 231 T CA -1.101 61.103 62.100 0.175 0.000 1.028 231 T CB 1.177 70.078 68.868 0.054 0.000 1.109 231 T HN 0.961 nan 8.240 nan 0.000 0.514 232 F N -1.661 118.296 119.950 0.012 0.000 2.665 232 F HA 0.716 5.242 4.527 -0.001 0.000 0.308 232 F C -3.231 172.572 175.800 0.004 0.000 1.112 232 F CA -2.554 55.441 58.000 -0.008 0.000 0.972 232 F CB 0.948 39.920 39.000 -0.048 0.000 1.295 232 F HN 0.426 nan 8.300 nan 0.000 0.440 233 P HA 0.380 nan 4.420 nan 0.000 0.276 233 P C -1.215 176.137 177.300 0.087 0.000 1.230 233 P CA -0.151 62.959 63.100 0.016 0.000 0.776 233 P CB 1.534 33.269 31.700 0.059 0.000 0.888 234 M N 0.622 120.234 119.600 0.021 0.000 2.470 234 M HA 0.423 4.903 4.480 -0.001 0.000 0.285 234 M C -0.792 175.576 176.300 0.114 0.000 1.213 234 M CA -0.886 54.481 55.300 0.113 0.000 0.901 234 M CB 2.650 35.304 32.600 0.091 0.000 1.718 234 M HN 0.261 nan 8.290 nan 0.000 0.469 235 H N 2.776 121.894 119.070 0.081 0.000 2.527 235 H HA 0.593 5.148 4.556 -0.001 0.000 0.321 235 H C -2.071 173.317 175.328 0.101 0.000 1.087 235 H CA -0.484 55.607 56.048 0.072 0.000 1.337 235 H CB 1.615 31.414 29.762 0.062 0.000 1.440 235 H HN 0.755 nan 8.280 nan 0.000 0.490 236 L N 4.476 125.430 121.223 -0.450 0.000 2.333 236 L HA 0.331 4.670 4.340 -0.001 0.000 0.280 236 L C -0.970 175.735 176.870 -0.274 0.000 1.004 236 L CA -0.191 54.528 54.840 -0.201 0.000 0.820 236 L CB 1.696 43.699 42.059 -0.094 0.000 1.247 236 L HN 0.442 nan 8.230 nan 0.000 0.416 237 S N 5.804 121.516 115.700 0.019 0.000 2.482 237 S HA 0.774 5.244 4.470 -0.001 0.000 0.303 237 S C -0.586 174.128 174.600 0.191 0.000 1.091 237 S CA -0.423 57.845 58.200 0.114 0.000 1.057 237 S CB 1.292 64.620 63.200 0.212 0.000 1.031 237 S HN 0.512 nan 8.310 nan 0.000 0.485 238 I N 1.687 122.341 120.570 0.139 0.000 2.533 238 I HA 0.595 4.765 4.170 -0.001 0.000 0.290 238 I C 0.356 176.577 176.117 0.173 0.000 1.056 238 I CA -0.622 60.772 61.300 0.156 0.000 1.057 238 I CB 2.227 40.260 38.000 0.054 0.000 1.240 238 I HN 0.721 nan 8.210 nan 0.000 0.423 239 G N 3.491 112.435 108.800 0.240 0.000 2.432 239 G HA2 0.581 4.541 3.960 -0.001 0.000 0.331 239 G HA3 0.581 4.541 3.960 -0.001 0.000 0.331 239 G C -1.483 173.562 174.900 0.242 0.000 1.170 239 G CA -0.371 44.856 45.100 0.212 0.000 0.943 239 G HN 0.624 nan 8.290 nan 0.000 0.483 240 E N 0.062 120.371 120.200 0.182 0.000 2.191 240 E HA 0.619 4.968 4.350 -0.001 0.000 0.274 240 E C -0.341 176.257 176.600 -0.003 0.000 0.948 240 E CA -0.727 55.710 56.400 0.062 0.000 0.802 240 E CB 1.413 31.211 29.700 0.164 0.000 1.137 240 E HN 0.533 nan 8.360 nan 0.000 0.397 241 M N 1.151 120.695 119.600 -0.094 0.000 2.664 241 M HA 0.455 4.935 4.480 -0.001 0.000 0.279 241 M C -1.590 174.697 176.300 -0.021 0.000 1.275 241 M CA -0.790 54.497 55.300 -0.021 0.000 0.829 241 M CB 2.127 34.740 32.600 0.021 0.000 1.727 241 M HN 0.158 nan 8.290 nan 0.000 0.459 242 Q N 0.845 120.660 119.800 0.025 0.000 2.337 242 Q HA 0.677 5.017 4.340 -0.001 0.000 0.266 242 Q C -1.483 174.572 176.000 0.092 0.000 1.023 242 Q CA -0.472 55.367 55.803 0.060 0.000 0.829 242 Q CB 2.332 31.083 28.738 0.023 0.000 1.306 242 Q HN 0.880 nan 8.270 nan 0.000 0.449 243 S N 0.047 115.856 115.700 0.181 0.000 2.672 243 S HA 0.539 5.009 4.470 -0.001 0.000 0.291 243 S C 0.301 174.985 174.600 0.140 0.000 1.145 243 S CA 0.368 58.624 58.200 0.093 0.000 1.013 243 S CB 0.820 63.970 63.200 -0.084 0.000 1.017 243 S HN 0.887 nan 8.310 nan 0.000 0.487 244 G N 2.897 111.739 108.800 0.070 0.000 2.283 244 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.280 244 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.280 244 G C 1.254 176.193 174.900 0.065 0.000 1.029 244 G CA 0.808 45.946 45.100 0.063 0.000 0.840 244 G HN 2.208 nan 8.290 nan 0.000 0.505 245 G N -1.776 107.056 108.800 0.054 0.000 2.184 245 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.264 245 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.264 245 G C 0.040 174.951 174.900 0.018 0.000 0.975 245 G CA 1.056 46.175 45.100 0.031 0.000 0.642 245 G HN 1.083 nan 8.290 nan 0.000 0.536 246 E N 1.098 121.323 120.200 0.041 0.000 2.212 246 E HA 0.493 4.843 4.350 -0.001 0.000 0.268 246 E C -2.515 173.997 176.600 -0.147 0.000 0.902 246 E CA -2.215 54.151 56.400 -0.056 0.000 0.779 246 E CB 2.554 32.215 29.700 -0.066 0.000 1.172 246 E HN 0.140 nan 8.360 nan 0.000 0.409 247 P HA 0.088 nan 4.420 nan 0.000 0.275 247 P C -1.347 175.510 177.300 -0.738 0.000 1.227 247 P CA 0.088 62.948 63.100 -0.399 0.000 0.781 247 P CB 0.502 31.991 31.700 -0.352 0.000 0.906 248 Y N 1.101 121.130 120.300 -0.451 0.000 2.576 248 Y HA 0.561 5.110 4.550 -0.001 0.000 0.346 248 Y C -0.068 175.440 175.900 -0.655 0.000 1.018 248 Y CA -0.599 57.280 58.100 -0.369 0.000 1.050 248 Y CB 1.766 40.140 38.460 -0.144 0.000 1.280 248 Y HN 0.189 nan 8.280 nan 0.000 0.474 249 F N 0.109 120.160 119.950 0.167 0.000 2.540 249 F HA 0.549 5.075 4.527 -0.001 0.000 0.317 249 F C -0.280 175.565 175.800 0.076 0.000 1.104 249 F CA -1.057 57.002 58.000 0.098 0.000 0.913 249 F CB 2.222 41.251 39.000 0.047 0.000 1.170 249 F HN 0.331 nan 8.300 nan 0.000 0.450 250 T N -0.184 114.501 114.554 0.218 0.000 2.788 250 T HA 0.713 5.062 4.350 -0.001 0.000 0.296 250 T C -0.084 174.639 174.700 0.038 0.000 1.009 250 T CA -0.782 61.359 62.100 0.068 0.000 0.949 250 T CB 1.103 70.040 68.868 0.116 0.000 0.946 250 T HN 0.872 nan 8.240 nan 0.000 0.453 251 G N 2.420 111.149 108.800 -0.118 0.000 2.379 251 G HA2 0.643 4.603 3.960 -0.001 0.000 0.327 251 G HA3 0.643 4.603 3.960 -0.001 0.000 0.327 251 G C -1.215 173.515 174.900 -0.283 0.000 1.145 251 G CA -0.782 44.284 45.100 -0.056 0.000 0.905 251 G HN 0.626 nan 8.290 nan 0.000 0.466 252 F N 1.242 121.244 119.950 0.086 0.000 2.482 252 F HA 0.542 5.068 4.527 -0.000 0.000 0.331 252 F C 0.034 175.904 175.800 0.116 0.000 1.115 252 F CA -0.833 57.224 58.000 0.094 0.000 0.955 252 F CB 2.750 41.803 39.000 0.088 0.000 1.136 252 F HN 0.214 nan 8.300 nan 0.000 0.452 253 V N 3.797 123.878 119.914 0.279 0.000 2.487 253 V HA 0.569 4.689 4.120 -0.001 0.000 0.298 253 V C -0.676 175.551 176.094 0.222 0.000 1.028 253 V CA -1.026 61.427 62.300 0.255 0.000 0.860 253 V CB 1.929 33.945 31.823 0.321 0.000 0.991 253 V HN 0.731 nan 8.190 nan 0.000 0.427 254 R N 1.584 122.219 120.500 0.224 0.000 2.387 254 R HA 0.639 4.978 4.340 -0.001 0.000 0.314 254 R C -0.924 175.476 176.300 0.166 0.000 0.958 254 R CA -0.737 55.465 56.100 0.169 0.000 0.846 254 R CB 1.686 32.078 30.300 0.154 0.000 1.147 254 R HN 0.556 nan 8.270 nan 0.000 0.447 255 D N 3.660 124.124 120.400 0.106 0.000 2.371 255 D HA 0.038 4.677 4.640 -0.001 0.000 0.256 255 D C 0.227 176.585 176.300 0.098 0.000 1.193 255 D CA -0.234 53.830 54.000 0.107 0.000 0.881 255 D CB 0.909 41.666 40.800 -0.071 0.000 1.143 255 D HN 0.681 nan 8.370 nan 0.000 0.473 256 L N 3.332 124.641 121.223 0.143 0.000 2.741 256 L HA 0.085 4.424 4.340 -0.001 0.000 0.237 256 L C 1.842 178.760 176.870 0.079 0.000 1.178 256 L CA -0.147 54.751 54.840 0.096 0.000 0.973 256 L CB -0.014 42.105 42.059 0.101 0.000 1.255 256 L HN 0.387 nan 8.230 nan 0.000 0.498 257 T N 0.658 115.258 114.554 0.077 0.000 2.720 257 T HA -0.067 4.283 4.350 -0.001 0.000 0.268 257 T C 0.877 175.589 174.700 0.021 0.000 1.037 257 T CA 1.903 64.032 62.100 0.049 0.000 1.144 257 T CB -0.072 68.802 68.868 0.010 0.000 0.864 257 T HN 0.673 nan 8.240 nan 0.000 0.444 258 E N 0.000 120.205 120.200 0.008 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