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 1zc3_1_B DATA FIRST_RESID 171 DATA SEQUENCE GQYLVYNGDL VEYEADHMAQ LQRVHGFLMN DCLLVATWLP QRRGMYRYNA DATA SEQUENCE LYPLDRLAVV NVKDNPPMKD MFKLLMFPES RIFQAENAKI KREWLEVLEE DATA SEQUENCE TKRALSDKR 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 171 G HA2 0.000 nan 3.960 nan 0.000 0.244 171 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 171 G C 0.000 175.004 174.900 0.173 0.000 0.946 171 G CA 0.000 45.139 45.100 0.065 0.000 0.502 172 Q N 1.151 121.043 119.800 0.154 0.000 2.332 172 Q HA 0.619 4.959 4.340 -0.000 0.000 0.263 172 Q C -0.461 175.704 176.000 0.276 0.000 0.979 172 Q CA -0.215 55.697 55.803 0.183 0.000 0.885 172 Q CB 0.437 29.228 28.738 0.089 0.000 1.218 172 Q HN 0.806 nan 8.270 nan 0.000 0.405 173 Y N 1.325 121.640 120.300 0.024 0.000 2.689 173 Y HA 0.506 5.056 4.550 -0.001 0.000 0.333 173 Y C -2.113 173.812 175.900 0.043 0.000 1.208 173 Y CA -1.758 56.357 58.100 0.026 0.000 1.055 173 Y CB 0.382 38.854 38.460 0.021 0.000 1.304 173 Y HN 0.471 nan 8.280 nan 0.000 0.455 174 L N 2.721 123.942 121.223 -0.003 0.000 2.312 174 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 174 L C 0.111 176.894 176.870 -0.144 0.000 1.091 174 L CA -0.035 54.762 54.840 -0.071 0.000 0.846 174 L CB 0.532 42.630 42.059 0.065 0.000 1.219 174 L HN 0.810 nan 8.230 nan 0.000 0.439 175 V N 5.545 125.248 119.914 -0.351 0.000 2.379 175 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 175 V C 0.270 176.383 176.094 0.032 0.000 1.044 175 V CA 1.193 63.359 62.300 -0.222 0.000 1.036 175 V CB -0.795 30.871 31.823 -0.261 0.000 0.664 175 V HN 0.789 nan 8.190 nan 0.000 0.453 176 Y N 0.319 120.522 120.300 -0.163 0.000 2.641 176 Y HA 0.494 5.044 4.550 -0.000 0.000 0.333 176 Y C -1.278 174.490 175.900 -0.221 0.000 1.174 176 Y CA -1.347 56.597 58.100 -0.260 0.000 1.057 176 Y CB 1.401 39.577 38.460 -0.474 0.000 1.322 176 Y HN 0.272 nan 8.280 nan 0.000 0.457 177 N N 2.030 120.309 118.700 -0.702 0.000 2.859 177 N HA 0.726 5.465 4.740 -0.000 0.000 0.250 177 N C -1.373 173.809 175.510 -0.547 0.000 1.341 177 N CA -0.093 52.728 53.050 -0.382 0.000 0.881 177 N CB 1.868 40.286 38.487 -0.116 0.000 1.516 177 N HN 1.212 nan 8.380 nan 0.000 0.503 178 G N 0.353 108.889 108.800 -0.440 0.000 2.338 178 G HA2 0.303 4.263 3.960 -0.000 0.000 0.295 178 G HA3 0.303 4.263 3.960 -0.000 0.000 0.295 178 G C -2.214 172.408 174.900 -0.463 0.000 1.461 178 G CA -0.769 44.151 45.100 -0.300 0.000 0.817 178 G HN 0.577 nan 8.290 nan 0.000 0.556 179 D N -0.461 119.884 120.400 -0.092 0.000 2.283 179 D HA 0.726 5.365 4.640 -0.000 0.000 0.248 179 D C 0.324 176.664 176.300 0.067 0.000 1.072 179 D CA 0.260 54.279 54.000 0.031 0.000 0.929 179 D CB 1.515 42.433 40.800 0.197 0.000 1.182 179 D HN 0.400 nan 8.370 nan 0.000 0.433 180 L N 0.375 121.609 121.223 0.018 0.000 2.479 180 L HA 0.545 4.885 4.340 -0.000 0.000 0.255 180 L C -1.199 175.698 176.870 0.045 0.000 1.026 180 L CA -1.205 53.644 54.840 0.016 0.000 0.842 180 L CB 2.122 44.094 42.059 -0.144 0.000 1.444 180 L HN 0.050 nan 8.230 nan 0.000 0.409 181 V N 0.865 120.832 119.914 0.088 0.000 2.357 181 V HA 0.283 4.403 4.120 -0.000 0.000 0.284 181 V C -0.134 176.026 176.094 0.109 0.000 1.018 181 V CA -0.504 61.831 62.300 0.058 0.000 0.841 181 V CB 1.508 33.388 31.823 0.094 0.000 0.991 181 V HN 0.717 nan 8.190 nan 0.000 0.437 182 E N 3.675 123.874 120.200 -0.001 0.000 2.343 182 E HA 0.443 4.793 4.350 -0.000 0.000 0.269 182 E C -1.688 174.777 176.600 -0.226 0.000 1.047 182 E CA -0.328 55.993 56.400 -0.132 0.000 0.874 182 E CB 0.946 30.568 29.700 -0.130 0.000 1.033 182 E HN 0.583 nan 8.360 nan 0.000 0.409 183 Y N 1.053 121.151 120.300 -0.336 0.000 2.545 183 Y HA 0.190 4.740 4.550 -0.000 0.000 0.348 183 Y C -0.032 175.728 175.900 -0.234 0.000 1.002 183 Y CA -0.970 56.994 58.100 -0.228 0.000 1.039 183 Y CB 1.668 40.010 38.460 -0.196 0.000 1.271 183 Y HN 0.455 nan 8.280 nan 0.000 0.467 184 E N 1.573 121.766 120.200 -0.011 0.000 2.290 184 E HA 0.285 4.635 4.350 -0.000 0.000 0.277 184 E C 0.352 176.943 176.600 -0.015 0.000 1.035 184 E CA 0.309 56.692 56.400 -0.029 0.000 0.873 184 E CB 1.670 31.373 29.700 0.005 0.000 1.029 184 E HN 0.903 nan 8.360 nan 0.000 0.419 185 A N 5.441 128.220 122.820 -0.067 0.000 1.865 185 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 185 A C 1.535 179.068 177.584 -0.086 0.000 1.191 185 A CA 1.973 53.958 52.037 -0.086 0.000 0.623 185 A CB -0.333 18.606 19.000 -0.101 0.000 0.826 185 A HN 0.669 nan 8.150 nan 0.000 0.444 186 D N -0.957 119.379 120.400 -0.106 0.000 2.097 186 D HA -0.091 4.549 4.640 -0.000 0.000 0.195 186 D C 1.357 177.466 176.300 -0.319 0.000 0.989 186 D CA 1.664 55.524 54.000 -0.232 0.000 0.827 186 D CB -0.409 40.200 40.800 -0.319 0.000 0.966 186 D HN 0.734 nan 8.370 nan 0.000 0.456 187 H N -1.492 117.564 119.070 -0.023 0.000 2.586 187 H HA 0.306 4.862 4.556 -0.000 0.000 0.273 187 H C 0.371 175.701 175.328 0.003 0.000 0.997 187 H CA -0.118 55.922 56.048 -0.014 0.000 1.177 187 H CB 0.492 30.244 29.762 -0.015 0.000 1.471 187 H HN -0.194 nan 8.280 nan 0.000 0.538 188 M N 0.291 119.947 119.600 0.092 0.000 2.576 188 M HA -0.192 4.288 4.480 -0.000 0.000 0.200 188 M C -0.260 176.176 176.300 0.227 0.000 0.487 188 M CA 0.371 55.743 55.300 0.119 0.000 0.553 188 M CB -1.439 31.183 32.600 0.037 0.000 2.042 188 M HN 0.329 nan 8.290 nan 0.000 0.758 189 A N 0.679 123.586 122.820 0.145 0.000 2.363 189 A HA 0.501 4.820 4.320 -0.000 0.000 0.270 189 A C 0.372 177.897 177.584 -0.099 0.000 1.121 189 A CA -0.334 51.734 52.037 0.052 0.000 0.800 189 A CB 0.425 19.423 19.000 -0.005 0.000 1.052 189 A HN 0.542 nan 8.150 nan 0.000 0.493 190 Q N 1.744 121.370 119.800 -0.289 0.000 2.337 190 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 190 Q C -0.382 175.346 176.000 -0.454 0.000 1.002 190 Q CA 0.094 55.435 55.803 -0.769 0.000 0.888 190 Q CB 0.389 28.762 28.738 -0.609 0.000 1.222 190 Q HN 0.768 nan 8.270 nan 0.000 0.400 191 L N 1.534 122.471 121.223 -0.477 0.000 2.638 191 L HA 0.324 4.663 4.340 -0.000 0.000 0.205 191 L C 0.242 176.954 176.870 -0.264 0.000 1.696 191 L CA -0.836 53.839 54.840 -0.275 0.000 3.037 191 L CB -0.065 41.870 42.059 -0.206 0.000 2.844 191 L HN 0.674 nan 8.230 nan 0.000 0.836 192 Q N 0.605 120.267 119.800 -0.231 0.000 2.495 192 Q HA 0.431 4.771 4.340 -0.000 0.000 0.283 192 Q C -1.029 174.786 176.000 -0.309 0.000 1.097 192 Q CA -0.875 54.768 55.803 -0.267 0.000 0.836 192 Q CB 1.406 29.978 28.738 -0.275 0.000 1.426 192 Q HN 0.255 nan 8.270 nan 0.000 0.459 193 R N -0.103 120.134 120.500 -0.437 0.000 2.490 193 R HA 0.535 4.875 4.340 -0.000 0.000 0.280 193 R C 0.242 176.149 176.300 -0.655 0.000 1.077 193 R CA -0.194 55.644 56.100 -0.436 0.000 1.065 193 R CB 0.896 30.944 30.300 -0.421 0.000 1.003 193 R HN 0.589 nan 8.270 nan 0.000 0.470 194 V N -1.047 118.717 119.914 -0.249 0.000 3.167 194 V HA 0.539 4.659 4.120 -0.000 0.000 0.310 194 V C -1.194 175.011 176.094 0.184 0.000 1.207 194 V CA -1.005 61.254 62.300 -0.069 0.000 1.059 194 V CB 2.093 33.911 31.823 -0.009 0.000 1.079 194 V HN 0.826 nan 8.190 nan 0.000 0.446 195 H N -0.254 118.934 119.070 0.197 0.000 2.589 195 H HA 0.795 5.351 4.556 -0.000 0.000 0.351 195 H C 0.038 175.270 175.328 -0.161 0.000 1.074 195 H CA 0.571 56.627 56.048 0.014 0.000 1.203 195 H CB 1.900 31.661 29.762 -0.002 0.000 1.558 195 H HN 1.280 nan 8.280 nan 0.000 0.522 196 G N 3.476 111.963 108.800 -0.523 0.000 2.379 196 G HA2 0.474 4.434 3.960 -0.000 0.000 0.327 196 G HA3 0.474 4.434 3.960 -0.000 0.000 0.327 196 G C -1.466 173.351 174.900 -0.139 0.000 1.145 196 G CA -0.493 44.482 45.100 -0.209 0.000 0.905 196 G HN 0.424 nan 8.290 nan 0.000 0.466 197 F N 1.917 122.012 119.950 0.241 0.000 2.445 197 F HA 0.363 4.890 4.527 -0.001 0.000 0.348 197 F C 0.110 176.021 175.800 0.184 0.000 1.125 197 F CA -0.800 57.325 58.000 0.208 0.000 0.983 197 F CB 2.168 41.254 39.000 0.144 0.000 1.198 197 F HN 0.137 nan 8.300 nan 0.000 0.436 198 L N 4.983 126.408 121.223 0.337 0.000 2.257 198 L HA 0.498 4.838 4.340 -0.000 0.000 0.290 198 L C -0.620 176.288 176.870 0.063 0.000 1.044 198 L CA -0.348 54.622 54.840 0.217 0.000 0.810 198 L CB 1.122 43.304 42.059 0.206 0.000 1.193 198 L HN 0.724 nan 8.230 nan 0.000 0.425 199 M N 2.925 122.540 119.600 0.025 0.000 2.705 199 M HA 0.232 4.712 4.480 -0.000 0.000 0.272 199 M C 1.116 177.337 176.300 -0.131 0.000 1.172 199 M CA -0.295 54.956 55.300 -0.082 0.000 0.901 199 M CB 1.026 33.613 32.600 -0.022 0.000 1.516 199 M HN 0.577 nan 8.290 nan 0.000 0.530 200 N N -0.321 118.279 118.700 -0.166 0.000 2.515 200 N HA -0.103 4.636 4.740 -0.000 0.000 0.185 200 N C -0.075 175.432 175.510 -0.005 0.000 1.109 200 N CA 1.170 54.163 53.050 -0.094 0.000 0.903 200 N CB -0.254 38.234 38.487 0.001 0.000 0.969 200 N HN 0.656 nan 8.380 nan 0.000 0.450 201 D N -1.551 118.854 120.400 0.008 0.000 2.516 201 D HA 0.111 4.751 4.640 -0.000 0.000 0.241 201 D C -0.090 176.237 176.300 0.046 0.000 1.246 201 D CA -0.332 53.687 54.000 0.031 0.000 0.808 201 D CB -0.732 40.089 40.800 0.034 0.000 1.147 201 D HN 0.371 nan 8.370 nan 0.000 0.527 202 C N -0.948 118.383 119.300 0.052 0.000 3.312 202 C HA 0.809 5.269 4.460 -0.000 0.000 0.332 202 C C -1.607 173.450 174.990 0.113 0.000 1.340 202 C CA -1.252 57.816 59.018 0.083 0.000 1.265 202 C CB 0.744 28.521 27.740 0.062 0.000 1.563 202 C HN 0.198 nan 8.230 nan 0.000 0.471 203 L N 1.735 123.057 121.223 0.166 0.000 2.333 203 L HA 0.765 5.105 4.340 -0.000 0.000 0.280 203 L C -0.971 176.024 176.870 0.209 0.000 1.004 203 L CA -0.755 54.213 54.840 0.213 0.000 0.820 203 L CB 1.331 43.531 42.059 0.235 0.000 1.247 203 L HN 0.945 nan 8.230 nan 0.000 0.416 204 L N 6.019 127.371 121.223 0.216 0.000 2.282 204 L HA 0.625 4.965 4.340 -0.000 0.000 0.288 204 L C -1.179 175.824 176.870 0.221 0.000 1.033 204 L CA -0.704 54.244 54.840 0.180 0.000 0.807 204 L CB 1.728 43.908 42.059 0.201 0.000 1.209 204 L HN 0.469 nan 8.230 nan 0.000 0.423 205 V N 4.689 124.669 119.914 0.110 0.000 2.350 205 V HA 0.493 4.612 4.120 -0.000 0.000 0.285 205 V C 0.210 176.332 176.094 0.047 0.000 1.014 205 V CA -0.579 61.752 62.300 0.053 0.000 0.831 205 V CB 1.413 33.249 31.823 0.021 0.000 1.000 205 V HN 0.841 nan 8.190 nan 0.000 0.433 206 A N 3.771 126.709 122.820 0.196 0.000 2.260 206 A HA 0.794 5.114 4.320 -0.000 0.000 0.314 206 A C 0.166 177.958 177.584 0.346 0.000 1.257 206 A CA -0.295 51.892 52.037 0.250 0.000 0.871 206 A CB 0.732 19.968 19.000 0.393 0.000 1.166 206 A HN 0.672 nan 8.150 nan 0.000 0.522 207 T N 3.730 118.443 114.554 0.264 0.000 2.888 207 T HA 0.664 5.013 4.350 -0.000 0.000 0.284 207 T C -1.055 173.899 174.700 0.423 0.000 1.017 207 T CA -0.146 62.089 62.100 0.225 0.000 1.022 207 T CB 0.628 69.600 68.868 0.173 0.000 1.013 207 T HN 0.637 nan 8.240 nan 0.000 0.465 208 W N 3.298 124.647 121.300 0.082 0.000 2.647 208 W HA 0.596 5.256 4.660 -0.000 0.000 0.328 208 W C -1.869 174.702 176.519 0.085 0.000 1.018 208 W CA -1.699 55.683 57.345 0.061 0.000 1.245 208 W CB -0.505 28.983 29.460 0.046 0.000 1.356 208 W HN 0.343 nan 8.180 nan 0.000 0.443 209 L N 4.689 126.063 121.223 0.251 0.000 2.353 209 L HA 0.386 4.725 4.340 -0.000 0.000 0.270 209 L C -2.336 174.646 176.870 0.188 0.000 1.003 209 L CA -1.940 53.014 54.840 0.189 0.000 0.862 209 L CB 1.476 43.671 42.059 0.227 0.000 1.221 209 L HN -0.101 nan 8.230 nan 0.000 0.430 210 P HA 0.157 nan 4.420 nan 0.000 0.268 210 P C -0.901 176.458 177.300 0.098 0.000 1.205 210 P CA 0.022 63.196 63.100 0.124 0.000 0.771 210 P CB 0.709 32.472 31.700 0.105 0.000 0.858 211 Q N 1.431 121.287 119.800 0.092 0.000 2.423 211 Q HA 0.308 4.647 4.340 -0.000 0.000 0.278 211 Q C 0.851 176.881 176.000 0.050 0.000 1.097 211 Q CA -0.872 54.972 55.803 0.067 0.000 0.809 211 Q CB 2.152 30.937 28.738 0.079 0.000 1.391 211 Q HN 0.122 nan 8.270 nan 0.000 0.428 212 R N 0.748 121.268 120.500 0.033 0.000 2.179 212 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 212 R C 0.007 176.325 176.300 0.029 0.000 1.119 212 R CA 2.022 58.137 56.100 0.025 0.000 0.915 212 R CB 0.215 30.524 30.300 0.015 0.000 0.870 212 R HN 0.331 nan 8.270 nan 0.000 0.432 213 R N -0.970 119.548 120.500 0.030 0.000 2.415 213 R HA 0.397 4.737 4.340 -0.000 0.000 0.292 213 R C -0.730 175.595 176.300 0.042 0.000 1.295 213 R CA 0.199 56.318 56.100 0.031 0.000 1.137 213 R CB 0.721 31.035 30.300 0.022 0.000 1.135 213 R HN 0.584 nan 8.270 nan 0.000 0.560 214 G N 2.622 111.455 108.800 0.055 0.000 2.743 214 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.192 214 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.192 214 G C -0.113 174.854 174.900 0.111 0.000 1.077 214 G CA -0.656 44.488 45.100 0.074 0.000 0.956 214 G HN 0.475 nan 8.290 nan 0.000 0.556 215 M N 1.459 121.119 119.600 0.101 0.000 2.301 215 M HA 0.321 4.801 4.480 -0.000 0.000 0.404 215 M C -0.297 176.105 176.300 0.170 0.000 1.497 215 M CA -0.071 55.304 55.300 0.127 0.000 0.867 215 M CB -0.189 32.467 32.600 0.094 0.000 2.037 215 M HN 0.498 nan 8.290 nan 0.000 0.496 216 Y N 6.710 127.058 120.300 0.081 0.000 2.320 216 Y HA 0.581 5.131 4.550 -0.001 0.000 0.334 216 Y C -0.264 175.721 175.900 0.142 0.000 1.055 216 Y CA -0.547 57.608 58.100 0.091 0.000 1.143 216 Y CB 0.737 39.237 38.460 0.068 0.000 1.193 216 Y HN 0.784 nan 8.280 nan 0.000 0.477 217 R N 5.515 125.649 120.500 -0.610 0.000 2.494 217 R HA 0.420 4.760 4.340 -0.000 0.000 0.305 217 R C -2.087 173.936 176.300 -0.462 0.000 0.959 217 R CA -0.922 54.994 56.100 -0.306 0.000 0.864 217 R CB 1.636 31.851 30.300 -0.142 0.000 1.159 217 R HN 0.816 nan 8.270 nan 0.000 0.446 218 Y N 3.285 123.470 120.300 -0.192 0.000 2.338 218 Y HA 0.415 4.964 4.550 -0.001 0.000 0.328 218 Y C -1.318 174.603 175.900 0.035 0.000 0.965 218 Y CA -1.144 56.926 58.100 -0.051 0.000 1.208 218 Y CB 1.686 40.226 38.460 0.134 0.000 1.132 218 Y HN 0.662 nan 8.280 nan 0.000 0.469 219 N N 5.184 123.795 118.700 -0.149 0.000 2.407 219 N HA 0.579 5.319 4.740 -0.000 0.000 0.277 219 N C -1.372 173.916 175.510 -0.370 0.000 0.995 219 N CA -0.357 52.547 53.050 -0.244 0.000 0.903 219 N CB 2.030 40.467 38.487 -0.083 0.000 1.218 219 N HN 0.680 nan 8.380 nan 0.000 0.487 220 A N 2.504 125.034 122.820 -0.484 0.000 2.365 220 A HA 0.647 4.967 4.320 -0.000 0.000 0.318 220 A C -0.900 176.391 177.584 -0.489 0.000 1.091 220 A CA -0.660 51.077 52.037 -0.501 0.000 0.763 220 A CB 1.260 19.893 19.000 -0.612 0.000 1.248 220 A HN 0.607 nan 8.150 nan 0.000 0.442 221 L N 2.276 123.189 121.223 -0.518 0.000 2.333 221 L HA 0.538 4.878 4.340 -0.000 0.000 0.280 221 L C -1.714 174.858 176.870 -0.498 0.000 1.004 221 L CA -0.524 54.103 54.840 -0.355 0.000 0.820 221 L CB 1.413 43.376 42.059 -0.159 0.000 1.247 221 L HN 0.838 nan 8.230 nan 0.000 0.416 222 Y N 4.510 124.837 120.300 0.046 0.000 2.388 222 Y HA 0.351 4.900 4.550 -0.000 0.000 0.328 222 Y C -2.102 173.831 175.900 0.056 0.000 0.963 222 Y CA -2.489 55.646 58.100 0.058 0.000 1.240 222 Y CB 1.331 39.830 38.460 0.066 0.000 1.118 222 Y HN 0.477 nan 8.280 nan 0.000 0.484 223 P HA 0.064 nan 4.420 nan 0.000 0.267 223 P C 0.600 177.976 177.300 0.125 0.000 1.205 223 P CA 0.152 63.322 63.100 0.116 0.000 0.765 223 P CB 0.891 32.645 31.700 0.090 0.000 0.828 224 L N 2.175 123.456 121.223 0.098 0.000 2.362 224 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 224 L C 1.387 178.297 176.870 0.067 0.000 1.134 224 L CA 1.211 56.100 54.840 0.082 0.000 0.807 224 L CB -0.626 41.471 42.059 0.064 0.000 0.927 224 L HN 0.445 nan 8.230 nan 0.000 0.447 225 D N -1.045 119.394 120.400 0.065 0.000 2.340 225 D HA -0.078 4.562 4.640 -0.000 0.000 0.220 225 D C 1.789 178.126 176.300 0.060 0.000 1.039 225 D CA 0.329 54.362 54.000 0.054 0.000 0.866 225 D CB 0.136 40.964 40.800 0.047 0.000 0.913 225 D HN 0.230 nan 8.370 nan 0.000 0.523 226 R N -0.948 119.600 120.500 0.080 0.000 2.507 226 R HA 0.223 4.563 4.340 -0.000 0.000 0.230 226 R C -0.005 176.354 176.300 0.098 0.000 0.897 226 R CA -0.563 55.591 56.100 0.090 0.000 1.006 226 R CB 0.588 30.955 30.300 0.111 0.000 1.341 226 R HN 0.066 nan 8.270 nan 0.000 0.604 227 L N 2.219 123.503 121.223 0.102 0.000 2.433 227 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 227 L C -0.374 176.523 176.870 0.046 0.000 1.128 227 L CA -0.043 54.845 54.840 0.080 0.000 0.875 227 L CB 0.855 42.968 42.059 0.090 0.000 1.171 227 L HN 0.030 nan 8.230 nan 0.000 0.463 228 A N 5.679 128.519 122.820 0.034 0.000 2.309 228 A HA 0.618 4.938 4.320 -0.000 0.000 0.290 228 A C -0.654 176.944 177.584 0.023 0.000 1.206 228 A CA -0.500 51.554 52.037 0.028 0.000 0.850 228 A CB 0.467 19.486 19.000 0.031 0.000 1.118 228 A HN 0.544 nan 8.150 nan 0.000 0.523 229 V N 4.140 124.070 119.914 0.027 0.000 2.384 229 V HA 0.427 4.547 4.120 -0.000 0.000 0.287 229 V C -0.323 175.797 176.094 0.043 0.000 1.020 229 V CA -0.408 61.917 62.300 0.042 0.000 0.850 229 V CB 1.414 33.242 31.823 0.007 0.000 0.987 229 V HN 0.636 nan 8.190 nan 0.000 0.436 230 V N 4.028 123.989 119.914 0.078 0.000 2.540 230 V HA 0.440 4.560 4.120 -0.000 0.000 0.302 230 V C 0.024 176.173 176.094 0.092 0.000 1.035 230 V CA -0.871 61.466 62.300 0.060 0.000 0.873 230 V CB 2.084 33.930 31.823 0.039 0.000 0.992 230 V HN 0.843 nan 8.190 nan 0.000 0.428 231 N N 3.754 122.488 118.700 0.057 0.000 2.401 231 N HA 0.163 4.902 4.740 -0.000 0.000 0.255 231 N C -0.636 174.901 175.510 0.046 0.000 1.110 231 N CA -0.021 53.068 53.050 0.065 0.000 0.949 231 N CB 1.343 39.848 38.487 0.030 0.000 1.110 231 N HN 0.430 nan 8.380 nan 0.000 0.490 232 V N 3.979 123.925 119.914 0.053 0.000 2.427 232 V HA 0.061 4.181 4.120 -0.000 0.000 0.268 232 V C 0.754 176.847 176.094 -0.001 0.000 1.046 232 V CA -0.656 61.647 62.300 0.005 0.000 0.970 232 V CB 0.413 32.218 31.823 -0.030 0.000 1.001 232 V HN 0.561 nan 8.190 nan 0.000 0.476 233 K N 4.570 124.965 120.400 -0.009 0.000 2.382 233 K HA 0.077 4.396 4.320 -0.000 0.000 0.275 233 K C -0.014 176.573 176.600 -0.022 0.000 1.009 233 K CA -0.015 56.266 56.287 -0.010 0.000 0.970 233 K CB 0.263 32.756 32.500 -0.010 0.000 0.934 233 K HN 0.609 nan 8.250 nan 0.000 0.479 234 D N 2.256 122.645 120.400 -0.019 0.000 2.472 234 D HA 0.036 4.676 4.640 -0.000 0.000 0.237 234 D C -0.484 175.798 176.300 -0.030 0.000 1.141 234 D CA 0.820 54.804 54.000 -0.028 0.000 0.875 234 D CB 0.206 40.995 40.800 -0.018 0.000 1.192 234 D HN 0.542 nan 8.370 nan 0.000 0.450 235 N N 1.869 120.544 118.700 -0.041 0.000 2.905 235 N HA 0.146 4.886 4.740 -0.000 0.000 0.255 235 N C -2.424 173.060 175.510 -0.044 0.000 1.199 235 N CA -1.066 51.962 53.050 -0.037 0.000 0.911 235 N CB 1.467 39.930 38.487 -0.039 0.000 1.550 235 N HN -0.066 nan 8.380 nan 0.000 0.599 236 P HA -0.314 nan 4.420 nan 0.000 0.228 236 P C -1.596 175.680 177.300 -0.041 0.000 0.810 236 P CA 2.476 65.558 63.100 -0.030 0.000 1.088 236 P CB -0.738 30.951 31.700 -0.019 0.000 0.687 237 P HA -0.077 nan 4.420 nan 0.000 0.234 237 P C 0.319 177.552 177.300 -0.113 0.000 1.162 237 P CA 1.504 64.576 63.100 -0.047 0.000 0.759 237 P CB -0.598 31.084 31.700 -0.030 0.000 0.813 238 M N -2.259 117.268 119.600 -0.122 0.000 2.413 238 M HA 0.614 5.093 4.480 -0.000 0.000 0.287 238 M C -1.281 174.943 176.300 -0.126 0.000 1.186 238 M CA -0.948 54.240 55.300 -0.186 0.000 0.927 238 M CB 3.341 35.816 32.600 -0.208 0.000 1.715 238 M HN -0.364 nan 8.290 nan 0.000 0.478 239 K N 1.354 121.671 120.400 -0.137 0.000 2.546 239 K HA 0.353 4.672 4.320 -0.000 0.000 0.264 239 K C -1.174 175.388 176.600 -0.062 0.000 0.937 239 K CA -0.284 55.960 56.287 -0.072 0.000 0.833 239 K CB 1.547 34.022 32.500 -0.041 0.000 1.378 239 K HN 0.908 nan 8.250 nan 0.000 0.432 240 D N 1.767 122.160 120.400 -0.012 0.000 2.772 240 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 240 D C -0.532 175.798 176.300 0.050 0.000 1.143 240 D CA 1.305 55.328 54.000 0.038 0.000 0.700 240 D CB -0.924 39.910 40.800 0.057 0.000 1.076 240 D HN 0.484 nan 8.370 nan 0.000 0.430 241 M N -0.292 119.307 119.600 -0.000 0.000 2.537 241 M HA 0.632 5.112 4.480 -0.000 0.000 0.324 241 M C 0.227 176.585 176.300 0.097 0.000 1.187 241 M CA -0.865 54.410 55.300 -0.042 0.000 0.993 241 M CB 1.644 34.132 32.600 -0.187 0.000 1.666 241 M HN 0.054 nan 8.290 nan 0.000 0.461 242 F N -0.766 119.163 119.950 -0.035 0.000 2.629 242 F HA 0.843 5.370 4.527 -0.001 0.000 0.316 242 F C -1.241 174.547 175.800 -0.021 0.000 1.081 242 F CA -1.131 56.855 58.000 -0.025 0.000 0.954 242 F CB 1.418 40.410 39.000 -0.014 0.000 1.337 242 F HN 0.456 nan 8.300 nan 0.000 0.474 243 K N 2.239 122.738 120.400 0.165 0.000 2.371 243 K HA 0.712 5.032 4.320 -0.000 0.000 0.251 243 K C -2.088 174.577 176.600 0.108 0.000 0.934 243 K CA -0.728 55.571 56.287 0.019 0.000 0.798 243 K CB 2.075 34.549 32.500 -0.043 0.000 1.204 243 K HN 0.906 nan 8.250 nan 0.000 0.427 244 L N 5.309 126.556 121.223 0.041 0.000 2.322 244 L HA 0.498 4.837 4.340 -0.000 0.000 0.281 244 L C -0.838 175.991 176.870 -0.067 0.000 1.014 244 L CA -1.009 53.827 54.840 -0.007 0.000 0.815 244 L CB 1.347 43.360 42.059 -0.076 0.000 1.247 244 L HN 0.492 nan 8.230 nan 0.000 0.421 245 L N 5.111 126.308 121.223 -0.044 0.000 2.343 245 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 245 L C -0.517 176.364 176.870 0.019 0.000 0.996 245 L CA -0.148 54.686 54.840 -0.009 0.000 0.831 245 L CB 1.862 43.933 42.059 0.019 0.000 1.232 245 L HN 0.661 nan 8.230 nan 0.000 0.413 246 M N 4.982 124.617 119.600 0.059 0.000 2.295 246 M HA 0.293 4.773 4.480 -0.000 0.000 0.219 246 M C -0.920 175.504 176.300 0.207 0.000 0.981 246 M CA -0.595 54.801 55.300 0.160 0.000 1.019 246 M CB 1.350 34.088 32.600 0.231 0.000 2.528 246 M HN 0.450 nan 8.290 nan 0.000 0.445 247 F N 7.727 127.728 119.950 0.085 0.000 2.594 247 F HA 0.059 4.586 4.527 -0.000 0.000 0.384 247 F C -1.331 174.529 175.800 0.101 0.000 1.060 247 F CA 0.247 58.293 58.000 0.077 0.000 1.278 247 F CB 0.669 39.702 39.000 0.056 0.000 0.977 247 F HN 0.473 nan 8.300 nan 0.000 0.576 248 P HA 0.058 nan 4.420 nan 0.000 0.257 248 P C -0.800 176.318 177.300 -0.303 0.000 1.325 248 P CA 0.327 62.806 63.100 -1.036 0.000 0.850 248 P CB 0.104 31.108 31.700 -1.159 0.000 1.324 249 E N -0.015 120.123 120.200 -0.105 0.000 2.248 249 E HA 0.448 4.797 4.350 -0.000 0.000 0.272 249 E C -0.498 176.100 176.600 -0.003 0.000 1.008 249 E CA -0.621 55.774 56.400 -0.009 0.000 0.856 249 E CB 1.093 30.858 29.700 0.109 0.000 1.120 249 E HN -0.159 nan 8.360 nan 0.000 0.397 250 S N 2.019 117.704 115.700 -0.026 0.000 2.775 250 S HA 0.377 4.847 4.470 -0.000 0.000 0.277 250 S C -1.224 173.315 174.600 -0.102 0.000 1.156 250 S CA -0.719 57.449 58.200 -0.053 0.000 1.081 250 S CB 0.290 63.462 63.200 -0.046 0.000 1.054 250 S HN 0.411 nan 8.310 nan 0.000 0.482 251 R N 3.692 124.097 120.500 -0.159 0.000 2.621 251 R HA 0.607 4.947 4.340 -0.000 0.000 0.292 251 R C -0.910 175.042 176.300 -0.581 0.000 0.969 251 R CA -0.682 55.209 56.100 -0.348 0.000 0.887 251 R CB 1.874 31.998 30.300 -0.292 0.000 1.180 251 R HN 0.510 nan 8.270 nan 0.000 0.450 252 I N 2.971 123.111 120.570 -0.716 0.000 2.460 252 I HA 0.442 4.612 4.170 -0.000 0.000 0.298 252 I C -0.923 174.561 176.117 -1.054 0.000 0.989 252 I CA -0.682 60.213 61.300 -0.675 0.000 1.173 252 I CB 1.171 38.961 38.000 -0.349 0.000 1.338 252 I HN 0.387 nan 8.210 nan 0.000 0.456 253 F N 3.485 123.117 119.950 -0.530 0.000 2.556 253 F HA 0.406 4.932 4.527 -0.001 0.000 0.314 253 F C 0.039 175.522 175.800 -0.528 0.000 1.106 253 F CA -0.654 56.998 58.000 -0.580 0.000 0.911 253 F CB 1.698 40.118 39.000 -0.966 0.000 1.190 253 F HN 0.344 nan 8.300 nan 0.000 0.448 254 Q N 2.360 122.125 119.800 -0.058 0.000 2.271 254 Q HA 0.798 5.138 4.340 -0.000 0.000 0.258 254 Q C -1.020 175.016 176.000 0.060 0.000 0.936 254 Q CA -0.770 55.015 55.803 -0.030 0.000 0.909 254 Q CB 1.824 30.573 28.738 0.018 0.000 1.253 254 Q HN 0.867 nan 8.270 nan 0.000 0.440 255 A N 2.753 125.646 122.820 0.120 0.000 2.279 255 A HA 0.145 4.465 4.320 -0.000 0.000 0.303 255 A C 0.718 178.395 177.584 0.155 0.000 1.108 255 A CA -0.148 52.012 52.037 0.206 0.000 0.830 255 A CB 0.823 20.016 19.000 0.321 0.000 1.106 255 A HN 1.091 nan 8.150 nan 0.000 0.493 256 E N 0.664 120.961 120.200 0.163 0.000 2.171 256 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 256 E C 0.354 177.014 176.600 0.101 0.000 0.997 256 E CA 1.824 58.297 56.400 0.122 0.000 0.810 256 E CB -0.138 29.634 29.700 0.120 0.000 0.738 256 E HN 0.825 nan 8.360 nan 0.000 0.467 257 N N -3.020 115.747 118.700 0.111 0.000 3.106 257 N HA 0.278 5.018 4.740 -0.000 0.000 0.253 257 N C 0.095 175.661 175.510 0.093 0.000 1.506 257 N CA -0.119 52.982 53.050 0.085 0.000 0.876 257 N CB 0.402 38.932 38.487 0.071 0.000 1.452 257 N HN -0.079 nan 8.380 nan 0.000 0.542 258 A N 0.028 122.889 122.820 0.068 0.000 1.908 258 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 258 A C 1.869 179.493 177.584 0.067 0.000 1.181 258 A CA 2.007 54.082 52.037 0.063 0.000 0.627 258 A CB -0.865 18.160 19.000 0.041 0.000 0.818 258 A HN 0.750 nan 8.150 nan 0.000 0.445 259 K N -0.424 120.013 120.400 0.062 0.000 2.032 259 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 259 K C 1.739 178.382 176.600 0.072 0.000 1.048 259 K CA 1.712 58.031 56.287 0.053 0.000 0.927 259 K CB -0.257 32.271 32.500 0.047 0.000 0.712 259 K HN 0.365 nan 8.250 nan 0.000 0.441 260 I N 1.966 122.607 120.570 0.118 0.000 2.394 260 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 260 I C 2.393 178.663 176.117 0.256 0.000 1.136 260 I CA 1.334 62.744 61.300 0.184 0.000 1.425 260 I CB -1.107 37.041 38.000 0.247 0.000 1.079 260 I HN 0.326 nan 8.210 nan 0.000 0.425 261 K N 1.352 121.894 120.400 0.237 0.000 2.026 261 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 261 K C 2.380 179.040 176.600 0.101 0.000 1.048 261 K CA 1.357 57.793 56.287 0.249 0.000 0.929 261 K CB -0.086 32.539 32.500 0.208 0.000 0.713 261 K HN 0.089 nan 8.250 nan 0.000 0.439 262 R N 0.925 121.455 120.500 0.049 0.000 2.091 262 R HA -0.169 4.170 4.340 -0.000 0.000 0.238 262 R C 1.946 178.196 176.300 -0.083 0.000 1.136 262 R CA 2.041 58.132 56.100 -0.015 0.000 0.959 262 R CB -0.090 30.205 30.300 -0.009 0.000 0.856 262 R HN 0.347 nan 8.270 nan 0.000 0.437 263 E N -0.794 119.340 120.200 -0.111 0.000 2.085 263 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 263 E C 1.754 178.037 176.600 -0.527 0.000 0.994 263 E CA 1.626 57.847 56.400 -0.298 0.000 0.801 263 E CB -0.203 29.323 29.700 -0.290 0.000 0.743 263 E HN 0.468 nan 8.360 nan 0.000 0.453 264 W N 0.991 122.004 121.300 -0.479 0.000 2.355 264 W HA -0.147 4.513 4.660 -0.001 0.000 0.309 264 W C 2.141 178.336 176.519 -0.541 0.000 1.206 264 W CA 0.680 57.669 57.345 -0.594 0.000 1.284 264 W CB -0.270 28.849 29.460 -0.568 0.000 1.145 264 W HN 0.058 nan 8.180 nan 0.000 0.502 265 L N -0.203 120.895 121.223 -0.208 0.000 2.083 265 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 265 L C 2.239 179.017 176.870 -0.154 0.000 1.083 265 L CA 1.384 56.100 54.840 -0.206 0.000 0.752 265 L CB -0.813 41.155 42.059 -0.152 0.000 0.899 265 L HN 0.069 nan 8.230 nan 0.000 0.433 266 E N -0.160 119.942 120.200 -0.163 0.000 2.047 266 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 266 E C 2.225 178.732 176.600 -0.154 0.000 0.987 266 E CA 1.687 58.003 56.400 -0.140 0.000 0.799 266 E CB -0.041 29.578 29.700 -0.135 0.000 0.752 266 E HN 0.463 nan 8.360 nan 0.000 0.449 267 V N -0.523 119.243 119.914 -0.246 0.000 2.427 267 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 267 V C 2.223 178.244 176.094 -0.122 0.000 1.051 267 V CA 1.319 63.488 62.300 -0.218 0.000 1.048 267 V CB -0.765 30.823 31.823 -0.390 0.000 0.666 267 V HN 0.168 nan 8.190 nan 0.000 0.456 268 L N 0.141 121.301 121.223 -0.105 0.000 2.083 268 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 268 L C 2.835 179.684 176.870 -0.036 0.000 1.083 268 L CA 2.147 56.965 54.840 -0.037 0.000 0.752 268 L CB -0.546 41.488 42.059 -0.042 0.000 0.899 268 L HN 0.447 nan 8.230 nan 0.000 0.433 269 E N 0.539 120.706 120.200 -0.055 0.000 2.046 269 E HA -0.249 4.101 4.350 -0.000 0.000 0.190 269 E C 1.994 178.579 176.600 -0.024 0.000 0.982 269 E CA 1.501 57.880 56.400 -0.036 0.000 0.800 269 E CB -0.044 29.631 29.700 -0.043 0.000 0.756 269 E HN 0.413 nan 8.360 nan 0.000 0.449 270 E N -0.656 119.524 120.200 -0.034 0.000 2.058 270 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 270 E C 1.908 178.509 176.600 0.001 0.000 0.997 270 E CA 1.764 58.154 56.400 -0.017 0.000 0.801 270 E CB -0.385 29.301 29.700 -0.023 0.000 0.746 270 E HN 0.311 nan 8.360 nan 0.000 0.450 271 T N 0.057 114.609 114.554 -0.004 0.000 2.833 271 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 271 T C 1.829 176.541 174.700 0.019 0.000 1.054 271 T CA 1.696 63.803 62.100 0.012 0.000 1.135 271 T CB -0.200 68.664 68.868 -0.006 0.000 0.869 271 T HN 0.161 nan 8.240 nan 0.000 0.466 272 K N 0.245 120.653 120.400 0.013 0.000 2.062 272 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 272 K C 2.599 179.210 176.600 0.019 0.000 1.051 272 K CA 0.702 57.000 56.287 0.020 0.000 0.941 272 K CB -0.230 32.280 32.500 0.016 0.000 0.719 272 K HN 0.115 nan 8.250 nan 0.000 0.440 273 R N 1.033 121.541 120.500 0.013 0.000 2.081 273 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 273 R C 1.937 178.249 176.300 0.020 0.000 1.131 273 R CA 1.697 57.805 56.100 0.013 0.000 0.960 273 R CB -0.624 29.681 30.300 0.007 0.000 0.856 273 R HN 0.294 nan 8.270 nan 0.000 0.436 274 A N 1.144 123.979 122.820 0.026 0.000 2.019 274 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 274 A C 2.194 179.800 177.584 0.037 0.000 1.164 274 A CA 1.050 53.109 52.037 0.036 0.000 0.644 274 A CB -0.485 18.547 19.000 0.053 0.000 0.805 274 A HN 0.338 nan 8.150 nan 0.000 0.449 275 L N 0.031 121.275 121.223 0.036 0.000 2.017 275 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 275 L C 2.714 179.602 176.870 0.030 0.000 1.073 275 L CA 2.486 57.347 54.840 0.036 0.000 0.745 275 L CB -0.549 41.530 42.059 0.034 0.000 0.894 275 L HN 0.345 nan 8.230 nan 0.000 0.432 276 S N -0.336 115.380 115.700 0.025 0.000 2.353 276 S HA -0.211 4.258 4.470 -0.000 0.000 0.222 276 S C 1.591 176.203 174.600 0.020 0.000 1.035 276 S CA 1.392 59.605 58.200 0.021 0.000 1.025 276 S CB -0.657 62.553 63.200 0.018 0.000 0.902 276 S HN 0.515 nan 8.310 nan 0.000 0.440 277 D N 1.307 121.718 120.400 0.019 0.000 2.137 277 D HA -0.179 4.460 4.640 -0.000 0.000 0.189 277 D C 1.842 178.153 176.300 0.019 0.000 0.998 277 D CA 1.258 55.269 54.000 0.017 0.000 0.839 277 D CB -0.434 40.376 40.800 0.018 0.000 0.962 277 D HN 0.378 nan 8.370 nan 0.000 0.446 278 K N 0.799 121.213 120.400 0.023 0.000 2.281 278 K HA -0.132 4.187 4.320 -0.000 0.000 0.203 278 K C 1.009 177.622 176.600 0.021 0.000 1.046 278 K CA 0.625 56.926 56.287 0.023 0.000 0.938 278 K CB 0.248 32.766 32.500 0.030 0.000 0.737 278 K HN 0.065 nan 8.250 nan 0.000 0.458 279 R N 0.000 120.513 120.500 0.021 0.000 2.786 279 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 279 R CA 0.000 56.111 56.100 0.019 0.000 0.921 279 R CB 0.000 30.312 30.300 0.020 0.000 0.687 279 R HN 0.000 nan 8.270 nan 0.000 0.535