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 3p7h_1_A DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGXEGDWSWV DDTPFNKVQS VRFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVPSE PSAWS 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 198 G C 0.000 175.030 174.900 0.216 0.000 0.946 198 G CA 0.000 45.220 45.100 0.200 0.000 0.502 199 W N 2.023 123.519 121.300 0.328 0.000 2.316 199 W HA 0.646 5.307 4.660 0.002 0.000 0.311 199 W C 0.500 177.324 176.519 0.509 0.000 1.217 199 W CA -0.554 57.057 57.345 0.444 0.000 1.199 199 W CB 0.984 30.675 29.460 0.384 0.000 1.202 199 W HN -0.159 nan 8.180 nan 0.000 0.528 200 K N 2.741 123.587 120.400 0.743 0.000 2.156 200 K HA 0.292 4.614 4.320 0.003 0.000 0.271 200 K C -1.078 175.934 176.600 0.686 0.000 0.995 200 K CA -1.047 55.616 56.287 0.627 0.000 0.890 200 K CB 1.352 34.163 32.500 0.518 0.000 1.073 200 K HN 0.383 nan 8.250 nan 0.000 0.454 201 Y N 2.748 123.211 120.300 0.271 0.000 2.334 201 Y HA 0.476 5.028 4.550 0.003 0.000 0.328 201 Y C -1.302 174.562 175.900 -0.060 0.000 1.130 201 Y CA -1.011 57.035 58.100 -0.091 0.000 1.163 201 Y CB 0.729 38.981 38.460 -0.346 0.000 1.207 201 Y HN 0.540 nan 8.280 nan 0.000 0.471 202 F N 5.995 125.238 119.950 -1.178 0.000 2.749 202 F HA 0.300 4.828 4.527 0.003 0.000 0.339 202 F C -0.854 174.385 175.800 -0.936 0.000 1.211 202 F CA -1.354 55.977 58.000 -1.115 0.000 1.099 202 F CB 0.937 39.041 39.000 -1.494 0.000 1.359 202 F HN 0.633 nan 8.300 nan 0.000 0.549 203 K N 4.967 124.532 120.400 -1.392 0.000 3.730 203 K HA -0.180 4.142 4.320 0.003 0.000 0.276 203 K C 0.908 177.189 176.600 -0.532 0.000 0.904 203 K CA 1.071 56.815 56.287 -0.906 0.000 0.741 203 K CB -1.520 30.356 32.500 -1.040 0.000 1.542 203 K HN 1.554 nan 8.250 nan 0.000 0.446 204 G N -0.164 108.384 108.800 -0.420 0.000 2.162 204 G HA2 -0.300 3.661 3.960 0.003 0.000 0.260 204 G HA3 -0.300 3.661 3.960 0.003 0.000 0.260 204 G C -0.170 174.706 174.900 -0.040 0.000 0.976 204 G CA 0.394 45.473 45.100 -0.035 0.000 0.655 204 G HN 0.525 nan 8.290 nan 0.000 0.533 205 N N -0.791 117.740 118.700 -0.282 0.000 2.262 205 N HA 0.686 5.428 4.740 0.003 0.000 0.295 205 N C -1.144 174.214 175.510 -0.254 0.000 1.161 205 N CA -0.440 52.497 53.050 -0.189 0.000 0.767 205 N CB 1.421 39.743 38.487 -0.276 0.000 1.499 205 N HN 0.003 nan 8.380 nan 0.000 0.476 206 F N 1.034 121.004 119.950 0.033 0.000 2.450 206 F HA 0.473 5.002 4.527 0.004 0.000 0.332 206 F C -0.263 175.719 175.800 0.302 0.000 1.093 206 F CA -0.429 57.752 58.000 0.302 0.000 1.003 206 F CB 1.026 40.188 39.000 0.270 0.000 1.151 206 F HN 0.309 nan 8.300 nan 0.000 0.474 207 Y N 1.243 122.045 120.300 0.837 0.000 2.462 207 Y HA 0.395 4.947 4.550 0.003 0.000 0.346 207 Y C -1.211 174.959 175.900 0.450 0.000 0.976 207 Y CA -1.216 57.256 58.100 0.621 0.000 1.044 207 Y CB 1.756 40.507 38.460 0.486 0.000 1.230 207 Y HN 0.481 nan 8.280 nan 0.000 0.455 208 Y N 3.329 123.612 120.300 -0.029 0.000 2.328 208 Y HA 0.529 5.081 4.550 0.004 0.000 0.333 208 Y C -1.684 174.006 175.900 -0.350 0.000 0.958 208 Y CA -1.615 56.199 58.100 -0.478 0.000 1.167 208 Y CB 0.560 38.252 38.460 -1.280 0.000 1.151 208 Y HN 0.539 nan 8.280 nan 0.000 0.470 209 F N 5.336 124.825 119.950 -0.769 0.000 2.313 209 F HA 0.271 4.800 4.527 0.003 0.000 0.369 209 F C 0.753 176.069 175.800 -0.805 0.000 1.109 209 F CA -0.680 56.956 58.000 -0.605 0.000 1.132 209 F CB 0.808 39.513 39.000 -0.491 0.000 1.291 209 F HN 0.550 nan 8.300 nan 0.000 0.496 210 S N 3.542 118.838 115.700 -0.672 0.000 2.576 210 S HA 0.238 4.710 4.470 0.003 0.000 0.272 210 S C 0.639 175.016 174.600 -0.372 0.000 1.352 210 S CA -0.540 57.218 58.200 -0.736 0.000 1.021 210 S CB 0.883 63.194 63.200 -1.481 0.000 0.887 210 S HN 0.699 nan 8.310 nan 0.000 0.542 211 L N 0.399 121.463 121.223 -0.266 0.000 2.664 211 L HA 0.460 4.802 4.340 0.003 0.000 0.233 211 L C -0.113 176.695 176.870 -0.104 0.000 1.113 211 L CA 0.132 54.886 54.840 -0.142 0.000 0.896 211 L CB -0.087 41.919 42.059 -0.087 0.000 1.163 211 L HN 0.568 nan 8.230 nan 0.000 0.497 212 I N 1.596 122.100 120.570 -0.111 0.000 2.406 212 I HA 0.322 4.494 4.170 0.003 0.000 0.290 212 I C -2.292 173.862 176.117 0.062 0.000 0.999 212 I CA -1.950 59.337 61.300 -0.022 0.000 1.124 212 I CB 2.504 40.503 38.000 -0.002 0.000 1.289 212 I HN -0.224 nan 8.210 nan 0.000 0.441 213 P HA 0.327 nan 4.420 nan 0.000 0.279 213 P C -1.282 176.135 177.300 0.196 0.000 1.239 213 P CA -0.479 62.706 63.100 0.142 0.000 0.789 213 P CB 1.167 32.889 31.700 0.036 0.000 0.933 214 K N 0.023 120.601 120.400 0.297 0.000 2.509 214 K HA 0.423 4.745 4.320 0.003 0.000 0.266 214 K C 0.068 176.859 176.600 0.319 0.000 0.987 214 K CA -0.708 55.689 56.287 0.184 0.000 0.868 214 K CB 1.700 34.180 32.500 -0.034 0.000 1.421 214 K HN 0.451 nan 8.250 nan 0.000 0.444 215 T N -2.196 112.489 114.554 0.219 0.000 2.795 215 T HA -0.043 4.309 4.350 0.003 0.000 0.314 215 T C 0.992 175.740 174.700 0.080 0.000 1.069 215 T CA -0.187 62.087 62.100 0.289 0.000 1.071 215 T CB 0.407 69.387 68.868 0.186 0.000 0.988 215 T HN 0.776 nan 8.240 nan 0.000 0.543 216 W N 0.922 121.965 121.300 -0.429 0.000 2.318 216 W HA -0.198 4.464 4.660 0.003 0.000 0.313 216 W C 2.113 178.412 176.519 -0.366 0.000 1.221 216 W CA 1.437 58.210 57.345 -0.953 0.000 1.266 216 W CB -0.496 28.236 29.460 -1.213 0.000 1.150 216 W HN 0.855 nan 8.180 nan 0.000 0.496 217 Y N 0.375 120.664 120.300 -0.019 0.000 2.286 217 Y HA -0.064 4.487 4.550 0.001 0.000 0.293 217 Y C 2.594 178.393 175.900 -0.169 0.000 1.124 217 Y CA 2.087 60.161 58.100 -0.043 0.000 1.178 217 Y CB -0.819 37.727 38.460 0.143 0.000 1.010 217 Y HN -0.190 nan 8.280 nan 0.000 0.536 218 S N 0.387 115.974 115.700 -0.189 0.000 2.383 218 S HA -0.221 4.251 4.470 0.003 0.000 0.229 218 S C 2.271 176.624 174.600 -0.410 0.000 1.030 218 S CA 1.075 59.119 58.200 -0.260 0.000 1.002 218 S CB -0.780 62.368 63.200 -0.088 0.000 0.829 218 S HN 0.630 nan 8.310 nan 0.000 0.467 219 A N 1.626 124.104 122.820 -0.570 0.000 1.865 219 A HA -0.198 4.123 4.320 0.003 0.000 0.217 219 A C 2.040 179.187 177.584 -0.728 0.000 1.191 219 A CA 2.089 53.502 52.037 -1.039 0.000 0.623 219 A CB -0.859 17.513 19.000 -1.047 0.000 0.826 219 A HN 0.490 nan 8.150 nan 0.000 0.444 220 E N 0.024 119.791 120.200 -0.722 0.000 2.118 220 E HA -0.242 4.110 4.350 0.003 0.000 0.195 220 E C 2.085 178.441 176.600 -0.407 0.000 0.992 220 E CA 2.039 58.100 56.400 -0.565 0.000 0.804 220 E CB -0.389 28.885 29.700 -0.710 0.000 0.741 220 E HN 0.717 nan 8.360 nan 0.000 0.458 221 Q N -1.227 118.256 119.800 -0.528 0.000 2.167 221 Q HA -0.113 4.229 4.340 0.003 0.000 0.202 221 Q C 1.953 177.829 176.000 -0.206 0.000 0.970 221 Q CA 1.196 56.765 55.803 -0.389 0.000 0.855 221 Q CB -0.229 28.232 28.738 -0.462 0.000 0.911 221 Q HN 0.391 nan 8.270 nan 0.000 0.438 222 F N 0.332 120.097 119.950 -0.308 0.000 2.102 222 F HA -0.298 4.231 4.527 0.003 0.000 0.298 222 F C 2.202 177.939 175.800 -0.105 0.000 1.105 222 F CA 1.318 59.212 58.000 -0.177 0.000 1.239 222 F CB -0.308 38.594 39.000 -0.163 0.000 0.991 222 F HN 0.078 nan 8.300 nan 0.000 0.474 223 c N -0.383 118.271 118.600 0.090 0.000 2.413 223 c HA -0.175 4.397 4.570 0.003 0.000 0.276 223 c C 2.821 176.840 174.090 -0.119 0.000 1.236 223 c CA 1.101 57.469 56.329 0.065 0.000 1.735 223 c CB -1.271 41.302 42.510 0.105 0.000 2.031 223 c HN 0.426 nan 8.230 nan 0.000 0.474 224 V N 2.060 121.862 119.914 -0.188 0.000 2.332 224 V HA -0.222 3.900 4.120 0.003 0.000 0.248 224 V C 2.641 178.609 176.094 -0.210 0.000 1.055 224 V CA 2.543 64.704 62.300 -0.232 0.000 1.038 224 V CB -0.989 30.726 31.823 -0.181 0.000 0.651 224 V HN 0.792 nan 8.190 nan 0.000 0.450 225 S N 0.284 115.841 115.700 -0.239 0.000 2.442 225 S HA -0.158 4.314 4.470 0.003 0.000 0.236 225 S C 1.633 176.076 174.600 -0.262 0.000 1.007 225 S CA 0.857 58.904 58.200 -0.254 0.000 0.965 225 S CB -0.277 62.730 63.200 -0.321 0.000 0.773 225 S HN 0.502 nan 8.310 nan 0.000 0.504 226 R N 1.434 121.775 120.500 -0.266 0.000 2.515 226 R HA 0.313 4.655 4.340 0.003 0.000 0.294 226 R C 0.177 176.398 176.300 -0.131 0.000 1.021 226 R CA 0.153 56.155 56.100 -0.163 0.000 1.081 226 R CB -1.565 28.712 30.300 -0.039 0.000 1.263 226 R HN 0.539 nan 8.270 nan 0.000 0.557 227 N N 0.539 119.139 118.700 -0.166 0.000 2.754 227 N HA -0.198 4.544 4.740 0.003 0.000 0.248 227 N C -0.954 174.445 175.510 -0.185 0.000 1.093 227 N CA 0.944 53.887 53.050 -0.178 0.000 0.699 227 N CB -0.764 37.617 38.487 -0.177 0.000 1.016 227 N HN 0.492 nan 8.380 nan 0.000 0.552 228 S N -2.162 113.422 115.700 -0.194 0.000 2.819 228 S HA 0.728 5.200 4.470 0.003 0.000 0.299 228 S C -0.968 173.445 174.600 -0.312 0.000 1.192 228 S CA -0.916 57.206 58.200 -0.130 0.000 0.847 228 S CB 2.427 65.717 63.200 0.150 0.000 1.224 228 S HN 0.209 nan 8.310 nan 0.000 0.537 229 H N -0.681 118.440 119.070 0.086 0.000 3.016 229 H HA 0.466 5.024 4.556 0.003 0.000 0.362 229 H C -0.879 174.498 175.328 0.081 0.000 1.233 229 H CA -0.688 55.393 56.048 0.056 0.000 1.124 229 H CB 1.310 31.110 29.762 0.062 0.000 1.850 229 H HN 0.564 nan 8.280 nan 0.000 0.549 230 L N 1.341 122.668 121.223 0.174 0.000 2.525 230 L HA -0.024 4.318 4.340 0.003 0.000 0.278 230 L C 1.257 178.245 176.870 0.196 0.000 1.218 230 L CA 0.535 55.462 54.840 0.145 0.000 0.878 230 L CB 0.250 42.302 42.059 -0.011 0.000 1.127 230 L HN 0.510 nan 8.230 nan 0.000 0.492 231 T N 2.334 116.993 114.554 0.175 0.000 2.916 231 T HA 0.143 4.495 4.350 0.003 0.000 0.303 231 T C 0.445 175.133 174.700 -0.020 0.000 1.025 231 T CA -0.692 61.475 62.100 0.112 0.000 1.142 231 T CB 0.342 69.318 68.868 0.179 0.000 0.947 231 T HN 0.746 nan 8.240 nan 0.000 0.544 232 S N 3.201 118.734 115.700 -0.279 0.000 2.645 232 S HA 0.642 5.114 4.470 0.003 0.000 0.266 232 S C -0.506 173.645 174.600 -0.747 0.000 1.258 232 S CA -0.880 56.668 58.200 -1.086 0.000 0.990 232 S CB 1.202 63.720 63.200 -1.137 0.000 0.967 232 S HN 0.598 nan 8.310 nan 0.000 0.556 233 V N 1.262 120.607 119.914 -0.949 0.000 2.524 233 V HA 0.509 4.631 4.120 0.003 0.000 0.297 233 V C 0.472 176.584 176.094 0.030 0.000 1.035 233 V CA -0.276 61.926 62.300 -0.163 0.000 0.867 233 V CB 1.219 33.164 31.823 0.203 0.000 1.004 233 V HN 1.178 nan 8.190 nan 0.000 0.426 234 T N -1.149 113.433 114.554 0.047 0.000 3.170 234 T HA 0.399 4.750 4.350 0.003 0.000 0.288 234 T C 0.265 175.080 174.700 0.191 0.000 0.992 234 T CA 0.321 62.503 62.100 0.136 0.000 0.909 234 T CB 0.203 69.099 68.868 0.047 0.000 1.133 234 T HN 0.963 nan 8.240 nan 0.000 0.530 235 S N -0.690 115.127 115.700 0.195 0.000 2.567 235 S HA 0.420 4.892 4.470 0.003 0.000 0.270 235 S C 0.435 175.163 174.600 0.214 0.000 1.152 235 S CA -0.586 57.752 58.200 0.229 0.000 0.835 235 S CB 1.729 65.020 63.200 0.151 0.000 1.115 235 S HN 0.099 nan 8.310 nan 0.000 0.459 236 E N 1.281 121.671 120.200 0.316 0.000 2.085 236 E HA -0.179 4.173 4.350 0.003 0.000 0.194 236 E C 1.929 178.597 176.600 0.113 0.000 0.994 236 E CA 1.988 58.550 56.400 0.271 0.000 0.801 236 E CB -0.274 29.583 29.700 0.261 0.000 0.743 236 E HN 0.776 nan 8.360 nan 0.000 0.453 237 S N 0.145 115.927 115.700 0.137 0.000 2.382 237 S HA -0.242 4.230 4.470 0.003 0.000 0.228 237 S C 2.021 176.698 174.600 0.128 0.000 1.027 237 S CA 1.494 59.792 58.200 0.162 0.000 0.991 237 S CB -0.263 63.088 63.200 0.251 0.000 0.823 237 S HN 0.415 nan 8.310 nan 0.000 0.469 238 E N 0.865 121.166 120.200 0.169 0.000 2.072 238 E HA -0.218 4.133 4.350 0.003 0.000 0.190 238 E C 2.311 178.858 176.600 -0.089 0.000 0.982 238 E CA 1.146 57.615 56.400 0.115 0.000 0.803 238 E CB -0.286 29.543 29.700 0.215 0.000 0.755 238 E HN 0.639 nan 8.360 nan 0.000 0.453 239 Q N 1.311 121.009 119.800 -0.170 0.000 2.061 239 Q HA -0.261 4.081 4.340 0.003 0.000 0.204 239 Q C 1.948 177.885 176.000 -0.105 0.000 0.984 239 Q CA 2.357 58.012 55.803 -0.246 0.000 0.846 239 Q CB -0.233 28.099 28.738 -0.677 0.000 0.902 239 Q HN 0.391 nan 8.270 nan 0.000 0.421 240 E N -1.043 119.089 120.200 -0.113 0.000 2.038 240 E HA -0.228 4.123 4.350 0.003 0.000 0.195 240 E C 1.797 178.056 176.600 -0.568 0.000 1.000 240 E CA 1.312 57.522 56.400 -0.316 0.000 0.803 240 E CB -0.433 29.166 29.700 -0.168 0.000 0.750 240 E HN 0.502 nan 8.360 nan 0.000 0.448 241 F N 1.387 120.954 119.950 -0.640 0.000 2.120 241 F HA -0.206 4.322 4.527 0.003 0.000 0.300 241 F C 1.832 177.264 175.800 -0.613 0.000 1.095 241 F CA 1.510 59.026 58.000 -0.806 0.000 1.249 241 F CB -0.246 37.855 39.000 -1.497 0.000 0.995 241 F HN 0.021 nan 8.300 nan 0.000 0.480 242 L N -0.623 120.215 121.223 -0.641 0.000 2.044 242 L HA -0.205 4.137 4.340 0.003 0.000 0.205 242 L C 2.623 179.306 176.870 -0.312 0.000 1.075 242 L CA 1.631 56.180 54.840 -0.485 0.000 0.747 242 L CB -1.317 40.624 42.059 -0.196 0.000 0.903 242 L HN 0.411 nan 8.230 nan 0.000 0.435 243 Y N 0.230 120.387 120.300 -0.238 0.000 2.242 243 Y HA -0.116 4.435 4.550 0.003 0.000 0.291 243 Y C 2.257 178.034 175.900 -0.204 0.000 1.137 243 Y CA 0.821 58.825 58.100 -0.161 0.000 1.181 243 Y CB -0.698 37.699 38.460 -0.105 0.000 0.989 243 Y HN -0.060 nan 8.280 nan 0.000 0.527 244 K N 0.068 120.036 120.400 -0.721 0.000 2.057 244 K HA -0.073 4.249 4.320 0.003 0.000 0.206 244 K C 1.953 178.274 176.600 -0.465 0.000 1.050 244 K CA 1.801 57.748 56.287 -0.566 0.000 0.935 244 K CB -0.261 31.850 32.500 -0.648 0.000 0.715 244 K HN 0.393 nan 8.250 nan 0.000 0.439 245 T N 1.072 115.222 114.554 -0.674 0.000 2.857 245 T HA -0.078 4.274 4.350 0.003 0.000 0.266 245 T C 2.002 176.266 174.700 -0.726 0.000 1.048 245 T CA 1.123 62.706 62.100 -0.860 0.000 1.139 245 T CB -0.170 67.829 68.868 -1.447 0.000 0.874 245 T HN 0.263 nan 8.240 nan 0.000 0.455 246 A N 1.106 123.659 122.820 -0.445 0.000 1.940 246 A HA 0.280 4.601 4.320 0.003 0.000 0.219 246 A C 2.145 179.740 177.584 0.017 0.000 1.176 246 A CA 1.474 53.427 52.037 -0.141 0.000 0.631 246 A CB -1.360 17.665 19.000 0.041 0.000 0.814 246 A HN 0.930 nan 8.150 nan 0.000 0.446 247 G N -2.287 106.483 108.800 -0.050 0.000 2.273 247 G HA2 0.162 4.124 3.960 0.003 0.000 0.280 247 G HA3 0.162 4.124 3.960 0.003 0.000 0.280 247 G C 1.456 176.373 174.900 0.029 0.000 1.047 247 G CA 0.984 46.068 45.100 -0.027 0.000 0.869 247 G HN 2.163 nan 8.290 nan 0.000 0.502 248 G N -2.245 106.593 108.800 0.063 0.000 2.175 248 G HA2 -0.179 3.782 3.960 0.003 0.000 0.244 248 G HA3 -0.179 3.782 3.960 0.003 0.000 0.244 248 G C 0.364 175.289 174.900 0.042 0.000 0.982 248 G CA 0.519 45.645 45.100 0.044 0.000 0.641 248 G HN 1.341 nan 8.290 nan 0.000 0.527 249 L N 0.636 121.911 121.223 0.088 0.000 2.344 249 L HA 0.652 4.994 4.340 0.003 0.000 0.272 249 L C 0.842 177.714 176.870 0.003 0.000 1.035 249 L CA -1.259 53.590 54.840 0.016 0.000 0.807 249 L CB 1.483 43.518 42.059 -0.041 0.000 1.237 249 L HN 0.029 nan 8.230 nan 0.000 0.442 250 I N 1.834 122.304 120.570 -0.166 0.000 2.371 250 I HA 0.190 4.362 4.170 0.003 0.000 0.290 250 I C -0.962 174.912 176.117 -0.406 0.000 1.028 250 I CA 0.015 61.150 61.300 -0.276 0.000 1.345 250 I CB 0.263 37.958 38.000 -0.509 0.000 1.407 250 I HN 0.357 nan 8.210 nan 0.000 0.501 251 Y N 3.928 124.111 120.300 -0.196 0.000 2.391 251 Y HA 0.298 4.850 4.550 0.003 0.000 0.341 251 Y C -0.451 175.448 175.900 -0.001 0.000 0.965 251 Y CA -0.766 57.296 58.100 -0.064 0.000 1.067 251 Y CB 1.319 39.775 38.460 -0.007 0.000 1.199 251 Y HN 0.500 nan 8.280 nan 0.000 0.450 252 W N 5.902 127.371 121.300 0.281 0.000 2.264 252 W HA 0.334 4.997 4.660 0.003 0.000 0.331 252 W C 0.277 176.951 176.519 0.258 0.000 1.364 252 W CA -0.280 57.249 57.345 0.306 0.000 1.253 252 W CB 0.397 30.073 29.460 0.358 0.000 1.215 252 W HN 0.381 nan 8.180 nan 0.000 0.561 253 I N -0.132 120.778 120.570 0.565 0.000 3.436 253 I HA 0.740 4.912 4.170 0.003 0.000 0.296 253 I C 1.179 177.617 176.117 0.534 0.000 1.143 253 I CA -1.219 60.316 61.300 0.392 0.000 1.009 253 I CB 1.185 39.318 38.000 0.222 0.000 1.301 253 I HN 0.479 nan 8.210 nan 0.000 0.503 254 G N 1.866 110.975 108.800 0.516 0.000 3.155 254 G HA2 0.210 4.172 3.960 0.003 0.000 0.213 254 G HA3 0.210 4.172 3.960 0.003 0.000 0.213 254 G C 0.369 175.727 174.900 0.763 0.000 1.196 254 G CA -0.208 45.289 45.100 0.662 0.000 0.846 254 G HN 0.384 nan 8.290 nan 0.000 0.516 255 L N 0.952 122.473 121.223 0.496 0.000 2.360 255 L HA 0.469 4.810 4.340 0.003 0.000 0.276 255 L C 0.382 177.347 176.870 0.157 0.000 1.121 255 L CA 0.130 55.000 54.840 0.050 0.000 0.845 255 L CB 1.448 43.333 42.059 -0.289 0.000 1.143 255 L HN 0.054 nan 8.230 nan 0.000 0.452 256 T N 3.031 117.635 114.554 0.084 0.000 2.886 256 T HA 0.267 4.619 4.350 0.003 0.000 0.330 256 T C -1.004 173.475 174.700 -0.368 0.000 1.488 256 T CA -0.856 61.104 62.100 -0.234 0.000 1.054 256 T CB 1.245 69.701 68.868 -0.687 0.000 1.348 256 T HN 0.444 nan 8.240 nan 0.000 0.489 257 K N 1.650 121.659 120.400 -0.651 0.000 2.218 257 K HA 0.741 5.063 4.320 0.003 0.000 0.276 257 K C -0.349 175.988 176.600 -0.438 0.000 1.022 257 K CA -0.525 55.328 56.287 -0.723 0.000 0.946 257 K CB 1.268 33.269 32.500 -0.833 0.000 1.000 257 K HN 0.668 nan 8.250 nan 0.000 0.468 258 A N 1.405 124.010 122.820 -0.359 0.000 2.594 258 A HA 0.809 5.131 4.320 0.003 0.000 0.291 258 A C -0.297 177.168 177.584 -0.198 0.000 1.105 258 A CA -0.153 51.746 52.037 -0.229 0.000 0.694 258 A CB 1.348 20.261 19.000 -0.145 0.000 1.291 258 A HN 0.813 nan 8.150 nan 0.000 0.410 262 G N 1.533 110.206 108.800 -0.213 0.000 2.132 262 G HA2 -0.215 3.747 3.960 0.003 0.000 0.228 262 G HA3 -0.215 3.747 3.960 0.003 0.000 0.228 262 G C -0.556 174.096 174.900 -0.412 0.000 1.000 262 G CA 0.081 44.985 45.100 -0.326 0.000 0.693 262 G HN 0.119 nan 8.290 nan 0.000 0.515 263 D N -0.230 119.995 120.400 -0.291 0.000 2.443 263 D HA 0.286 4.928 4.640 0.003 0.000 0.239 263 D C 0.922 176.956 176.300 -0.443 0.000 1.136 263 D CA 0.113 53.964 54.000 -0.248 0.000 0.879 263 D CB 0.410 41.156 40.800 -0.090 0.000 1.195 263 D HN 0.333 nan 8.370 nan 0.000 0.443 264 W N 1.232 122.300 121.300 -0.386 0.000 2.137 264 W HA 0.226 4.888 4.660 0.003 0.000 0.344 264 W C 0.979 176.912 176.519 -0.976 0.000 1.286 264 W CA -0.002 56.908 57.345 -0.726 0.000 1.240 264 W CB 0.497 29.392 29.460 -0.943 0.000 1.141 264 W HN 0.263 nan 8.180 nan 0.000 0.579 265 S N 0.770 116.127 115.700 -0.572 0.000 2.625 265 S HA 0.579 5.050 4.470 0.003 0.000 0.271 265 S C -1.728 172.697 174.600 -0.291 0.000 1.161 265 S CA -1.366 56.619 58.200 -0.359 0.000 0.820 265 S CB 0.932 64.066 63.200 -0.111 0.000 1.137 265 S HN 0.456 nan 8.310 nan 0.000 0.470 266 W N 0.790 122.217 121.300 0.211 0.000 2.391 266 W HA 0.576 5.237 4.660 0.002 0.000 0.311 266 W C 1.321 177.926 176.519 0.143 0.000 1.087 266 W CA -0.866 56.602 57.345 0.205 0.000 1.209 266 W CB 1.748 31.341 29.460 0.222 0.000 1.273 266 W HN 0.612 nan 8.180 nan 0.000 0.482 267 V N 3.181 123.365 119.914 0.450 0.000 2.720 267 V HA -0.267 3.855 4.120 0.003 0.000 0.256 267 V C 1.661 177.734 176.094 -0.035 0.000 1.082 267 V CA 2.552 65.016 62.300 0.274 0.000 1.101 267 V CB -0.403 31.673 31.823 0.421 0.000 0.693 267 V HN 0.711 nan 8.190 nan 0.000 0.479 268 D N -1.780 118.590 120.400 -0.050 0.000 2.363 268 D HA -0.050 4.592 4.640 0.003 0.000 0.226 268 D C 0.775 177.027 176.300 -0.080 0.000 1.020 268 D CA 0.749 54.559 54.000 -0.317 0.000 0.892 268 D CB -0.280 40.459 40.800 -0.101 0.000 0.900 268 D HN 0.500 nan 8.370 nan 0.000 0.531 269 D N -1.234 119.211 120.400 0.075 0.000 3.028 269 D HA -0.145 4.497 4.640 0.003 0.000 0.207 269 D C -0.606 175.799 176.300 0.175 0.000 1.100 269 D CA 1.115 55.189 54.000 0.124 0.000 0.995 269 D CB -2.182 38.655 40.800 0.060 0.000 1.108 269 D HN 0.299 nan 8.370 nan 0.000 0.421 270 T N 2.192 116.868 114.554 0.205 0.000 2.871 270 T HA 0.245 4.597 4.350 0.003 0.000 0.296 270 T C -2.185 172.762 174.700 0.412 0.000 0.998 270 T CA -0.489 61.749 62.100 0.230 0.000 1.162 270 T CB 0.938 69.871 68.868 0.108 0.000 0.947 270 T HN -0.040 nan 8.240 nan 0.000 0.536 271 P HA 0.103 nan 4.420 nan 0.000 0.265 271 P C -0.547 177.035 177.300 0.470 0.000 1.193 271 P CA -0.331 62.966 63.100 0.328 0.000 0.765 271 P CB 0.249 32.077 31.700 0.214 0.000 0.823 272 F N 3.678 123.801 119.950 0.288 0.000 2.424 272 F HA 0.227 4.756 4.527 0.003 0.000 0.356 272 F C 0.684 176.636 175.800 0.254 0.000 1.110 272 F CA -0.372 57.788 58.000 0.268 0.000 1.161 272 F CB 0.256 39.274 39.000 0.030 0.000 1.115 272 F HN 0.173 nan 8.300 nan 0.000 0.507 273 N N 5.940 124.526 118.700 -0.190 0.000 2.521 273 N HA 0.034 4.776 4.740 0.003 0.000 0.236 273 N C 0.922 176.271 175.510 -0.270 0.000 1.067 273 N CA -0.020 52.962 53.050 -0.112 0.000 0.939 273 N CB 1.019 39.501 38.487 -0.008 0.000 1.201 273 N HN 0.742 nan 8.380 nan 0.000 0.511 274 K N 3.100 123.496 120.400 -0.007 0.000 1.991 274 K HA -0.106 4.216 4.320 0.003 0.000 0.212 274 K C 1.436 178.084 176.600 0.080 0.000 1.049 274 K CA 1.661 58.048 56.287 0.167 0.000 0.932 274 K CB -0.538 32.133 32.500 0.285 0.000 0.717 274 K HN 0.280 nan 8.250 nan 0.000 0.441 275 V N 1.203 121.146 119.914 0.049 0.000 2.282 275 V HA -0.271 3.850 4.120 0.003 0.000 0.249 275 V C 2.269 178.335 176.094 -0.047 0.000 1.057 275 V CA 2.117 64.425 62.300 0.014 0.000 1.032 275 V CB -0.582 31.251 31.823 0.016 0.000 0.645 275 V HN 0.464 nan 8.190 nan 0.000 0.447 276 Q N -0.702 119.056 119.800 -0.069 0.000 2.444 276 Q HA 0.082 4.424 4.340 0.003 0.000 0.206 276 Q C 2.042 177.869 176.000 -0.289 0.000 0.948 276 Q CA 0.637 56.361 55.803 -0.133 0.000 0.946 276 Q CB 0.359 29.073 28.738 -0.040 0.000 1.027 276 Q HN 0.633 nan 8.270 nan 0.000 0.513 277 S N -0.061 115.517 115.700 -0.202 0.000 2.539 277 S HA -0.004 4.468 4.470 0.003 0.000 0.221 277 S C 1.961 176.450 174.600 -0.185 0.000 0.987 277 S CA 0.347 58.426 58.200 -0.203 0.000 0.929 277 S CB 0.336 63.590 63.200 0.090 0.000 0.832 277 S HN 0.327 nan 8.310 nan 0.000 0.492 278 V N 2.664 122.530 119.914 -0.080 0.000 2.392 278 V HA -0.207 3.915 4.120 0.003 0.000 0.249 278 V C 2.266 178.326 176.094 -0.056 0.000 1.059 278 V CA 1.730 64.068 62.300 0.065 0.000 1.051 278 V CB -1.001 30.837 31.823 0.025 0.000 0.658 278 V HN 0.568 nan 8.190 nan 0.000 0.455 279 R N -0.661 119.646 120.500 -0.322 0.000 2.280 279 R HA 0.025 4.367 4.340 0.003 0.000 0.207 279 R C 1.723 177.820 176.300 -0.339 0.000 1.043 279 R CA 1.418 57.314 56.100 -0.341 0.000 1.006 279 R CB -0.629 29.422 30.300 -0.416 0.000 0.885 279 R HN 0.502 nan 8.270 nan 0.000 0.467 280 F N -0.320 119.350 119.950 -0.467 0.000 2.754 280 F HA 0.261 4.790 4.527 0.003 0.000 0.297 280 F C 0.446 175.635 175.800 -1.017 0.000 1.122 280 F CA -1.337 56.080 58.000 -0.972 0.000 1.400 280 F CB -0.379 37.579 39.000 -1.738 0.000 1.117 280 F HN -0.080 nan 8.300 nan 0.000 0.587 281 W N 0.753 121.870 121.300 -0.306 0.000 2.237 281 W HA 0.420 5.082 4.660 0.003 0.000 0.335 281 W C 0.353 176.830 176.519 -0.070 0.000 1.230 281 W CA -0.729 56.568 57.345 -0.080 0.000 1.253 281 W CB 0.367 29.832 29.460 0.008 0.000 1.129 281 W HN -0.315 nan 8.180 nan 0.000 0.590 282 I N 4.608 125.339 120.570 0.268 0.000 2.648 282 I HA -0.015 4.157 4.170 0.003 0.000 0.284 282 I C -1.683 174.509 176.117 0.124 0.000 1.153 282 I CA -1.568 59.814 61.300 0.137 0.000 1.426 282 I CB 0.184 38.255 38.000 0.119 0.000 1.381 282 I HN -0.024 nan 8.210 nan 0.000 0.571 283 P HA -0.032 nan 4.420 nan 0.000 0.260 283 P C 0.679 177.997 177.300 0.030 0.000 1.172 283 P CA 0.840 63.963 63.100 0.037 0.000 0.760 283 P CB 0.392 32.101 31.700 0.015 0.000 0.773 284 G N 1.472 110.277 108.800 0.009 0.000 2.176 284 G HA2 -0.179 3.783 3.960 0.003 0.000 0.253 284 G HA3 -0.179 3.783 3.960 0.003 0.000 0.253 284 G C 0.010 174.893 174.900 -0.029 0.000 0.979 284 G CA -0.296 44.798 45.100 -0.011 0.000 0.641 284 G HN 0.529 nan 8.290 nan 0.000 0.530 285 E N 0.981 121.168 120.200 -0.021 0.000 2.222 285 E HA 0.511 4.863 4.350 0.003 0.000 0.267 285 E C -2.592 173.734 176.600 -0.457 0.000 0.963 285 E CA -1.928 54.417 56.400 -0.092 0.000 0.837 285 E CB 2.077 31.862 29.700 0.140 0.000 1.183 285 E HN 0.214 nan 8.360 nan 0.000 0.403 286 P HA 0.117 nan 4.420 nan 0.000 0.280 286 P C -0.028 177.157 177.300 -0.191 0.000 1.244 286 P CA -0.220 62.562 63.100 -0.530 0.000 0.784 286 P CB 0.602 31.858 31.700 -0.739 0.000 0.913 287 N N 1.565 120.234 118.700 -0.052 0.000 2.171 287 N HA -0.046 4.696 4.740 0.003 0.000 0.212 287 N C 0.281 175.800 175.510 0.016 0.000 1.184 287 N CA -0.364 52.676 53.050 -0.017 0.000 0.888 287 N CB -0.926 37.557 38.487 -0.007 0.000 1.038 287 N HN 0.213 nan 8.380 nan 0.000 0.517 288 N N 0.657 119.386 118.700 0.049 0.000 2.705 288 N HA -0.210 4.532 4.740 0.003 0.000 0.255 288 N C -0.629 174.888 175.510 0.013 0.000 1.008 288 N CA 0.726 53.800 53.050 0.040 0.000 0.742 288 N CB -1.431 37.081 38.487 0.042 0.000 0.906 288 N HN 0.621 nan 8.380 nan 0.000 0.541 289 A N 0.435 123.267 122.820 0.021 0.000 2.548 289 A HA 0.478 4.800 4.320 0.003 0.000 0.247 289 A C 1.784 179.369 177.584 0.002 0.000 1.067 289 A CA 0.774 52.821 52.037 0.017 0.000 0.757 289 A CB -0.379 18.639 19.000 0.031 0.000 0.996 289 A HN 1.606 nan 8.150 nan 0.000 0.504 290 G N 2.417 111.219 108.800 0.003 0.000 2.166 290 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 290 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 290 G C 0.421 175.317 174.900 -0.007 0.000 0.986 290 G CA 0.574 45.674 45.100 0.000 0.000 0.683 290 G HN 1.580 nan 8.290 nan 0.000 0.527 291 N N -1.192 117.502 118.700 -0.009 0.000 2.725 291 N HA -0.195 4.547 4.740 0.003 0.000 0.249 291 N C 0.343 175.829 175.510 -0.039 0.000 1.103 291 N CA 1.570 54.622 53.050 0.003 0.000 0.707 291 N CB -1.127 37.376 38.487 0.027 0.000 1.043 291 N HN 0.751 nan 8.380 nan 0.000 0.553 292 N N 0.538 119.140 118.700 -0.162 0.000 2.377 292 N HA 0.072 4.814 4.740 0.003 0.000 0.259 292 N C -1.212 173.972 175.510 -0.543 0.000 1.332 292 N CA 0.019 52.878 53.050 -0.319 0.000 0.877 292 N CB 0.574 39.004 38.487 -0.094 0.000 1.299 292 N HN 0.211 nan 8.380 nan 0.000 0.501 293 E N 0.475 120.323 120.200 -0.586 0.000 2.173 293 E HA 0.195 4.547 4.350 0.003 0.000 0.249 293 E C -0.425 176.066 176.600 -0.182 0.000 0.923 293 E CA -0.356 55.901 56.400 -0.239 0.000 0.754 293 E CB 0.490 30.207 29.700 0.028 0.000 1.177 293 E HN 0.345 nan 8.360 nan 0.000 0.430 294 H N -0.097 119.003 119.070 0.050 0.000 2.784 294 H HA 0.238 4.796 4.556 0.003 0.000 0.273 294 H C 0.054 175.268 175.328 -0.190 0.000 1.112 294 H CA -0.284 55.662 56.048 -0.170 0.000 1.162 294 H CB 0.371 29.971 29.762 -0.270 0.000 1.586 294 H HN 0.287 nan 8.280 nan 0.000 0.548 295 c N 0.187 118.864 118.600 0.129 0.000 2.889 295 c HA 0.816 5.388 4.570 0.003 0.000 0.307 295 c C 0.918 175.276 174.090 0.447 0.000 1.251 295 c CA -0.768 55.526 56.329 -0.059 0.000 1.593 295 c CB 1.927 43.968 42.510 -0.783 0.000 2.104 295 c HN 0.579 nan 8.230 nan 0.000 0.476 296 G N 1.493 110.533 108.800 0.400 0.000 2.524 296 G HA2 0.706 4.668 3.960 0.003 0.000 0.310 296 G HA3 0.706 4.668 3.960 0.003 0.000 0.310 296 G C -1.337 173.823 174.900 0.433 0.000 1.279 296 G CA -0.397 44.875 45.100 0.287 0.000 0.974 296 G HN 0.898 nan 8.290 nan 0.000 0.484 297 N N -0.349 118.465 118.700 0.191 0.000 2.509 297 N HA 0.564 5.306 4.740 0.003 0.000 0.280 297 N C -1.038 174.486 175.510 0.024 0.000 1.306 297 N CA -1.011 52.087 53.050 0.081 0.000 0.782 297 N CB 1.561 39.841 38.487 -0.346 0.000 1.493 297 N HN 0.366 nan 8.380 nan 0.000 0.498 298 I N 0.402 121.017 120.570 0.075 0.000 2.342 298 I HA 0.218 4.390 4.170 0.003 0.000 0.291 298 I C 1.102 177.247 176.117 0.047 0.000 1.010 298 I CA -0.209 61.184 61.300 0.156 0.000 1.308 298 I CB 1.301 39.422 38.000 0.202 0.000 1.400 298 I HN 0.783 nan 8.210 nan 0.000 0.488 299 K N 5.170 125.595 120.400 0.040 0.000 2.524 299 K HA 0.374 4.696 4.320 0.003 0.000 0.210 299 K C 0.432 177.027 176.600 -0.008 0.000 1.340 299 K CA -0.023 56.245 56.287 -0.033 0.000 0.880 299 K CB 0.533 33.002 32.500 -0.052 0.000 1.616 299 K HN 0.600 nan 8.250 nan 0.000 0.457 300 A N 3.107 125.919 122.820 -0.014 0.000 2.363 300 A HA 0.367 4.689 4.320 0.003 0.000 0.270 300 A C -2.419 175.097 177.584 -0.113 0.000 1.121 300 A CA -1.383 50.620 52.037 -0.057 0.000 0.800 300 A CB 0.210 19.167 19.000 -0.072 0.000 1.052 300 A HN 0.252 nan 8.150 nan 0.000 0.493 301 P HA 0.188 nan 4.420 nan 0.000 0.244 301 P C -0.532 176.446 177.300 -0.536 0.000 1.769 301 P CA 0.411 63.433 63.100 -0.129 0.000 1.102 301 P CB 0.009 31.733 31.700 0.040 0.000 1.937 302 S N 1.744 116.775 115.700 -1.115 0.000 2.578 302 S HA 0.231 4.702 4.470 0.003 0.000 0.272 302 S C 0.666 174.659 174.600 -1.011 0.000 1.145 302 S CA -0.728 56.841 58.200 -1.052 0.000 0.835 302 S CB 0.362 63.316 63.200 -0.411 0.000 1.104 302 S HN 0.046 nan 8.310 nan 0.000 0.458 303 L N 1.402 122.300 121.223 -0.542 0.000 2.079 303 L HA -0.049 4.293 4.340 0.003 0.000 0.210 303 L C 1.176 177.970 176.870 -0.128 0.000 1.081 303 L CA 1.313 56.066 54.840 -0.145 0.000 0.752 303 L CB -0.279 41.812 42.059 0.053 0.000 0.896 303 L HN 0.686 nan 8.230 nan 0.000 0.433 304 Q N -0.505 119.202 119.800 -0.155 0.000 2.452 304 Q HA 0.270 4.612 4.340 0.003 0.000 0.230 304 Q C 0.485 176.395 176.000 -0.149 0.000 1.180 304 Q CA 0.235 55.962 55.803 -0.126 0.000 0.914 304 Q CB 0.938 29.634 28.738 -0.070 0.000 1.408 304 Q HN 0.321 nan 8.270 nan 0.000 0.520 305 A N 2.465 125.180 122.820 -0.176 0.000 2.140 305 A HA 0.141 4.463 4.320 0.003 0.000 0.199 305 A C -0.443 177.206 177.584 0.107 0.000 1.416 305 A CA -0.322 51.665 52.037 -0.083 0.000 1.018 305 A CB 0.540 19.488 19.000 -0.087 0.000 1.117 305 A HN 0.553 nan 8.150 nan 0.000 0.480 306 W N 0.883 122.148 121.300 -0.059 0.000 2.251 306 W HA 0.616 5.278 4.660 0.004 0.000 0.329 306 W C 0.058 176.639 176.519 0.102 0.000 1.234 306 W CA -1.014 56.264 57.345 -0.110 0.000 1.228 306 W CB -0.004 29.134 29.460 -0.536 0.000 1.135 306 W HN 0.330 nan 8.180 nan 0.000 0.576 307 N N 1.644 120.540 118.700 0.327 0.000 2.229 307 N HA 0.198 4.939 4.740 0.003 0.000 0.298 307 N C -1.390 174.315 175.510 0.325 0.000 1.114 307 N CA -0.532 52.709 53.050 0.319 0.000 0.776 307 N CB 1.458 40.029 38.487 0.140 0.000 1.501 307 N HN 0.326 nan 8.380 nan 0.000 0.474 308 D N 1.308 121.918 120.400 0.350 0.000 2.210 308 D HA 0.613 5.255 4.640 0.003 0.000 0.249 308 D C -0.820 175.649 176.300 0.283 0.000 1.062 308 D CA -0.572 53.630 54.000 0.336 0.000 0.891 308 D CB 1.566 42.606 40.800 0.400 0.000 1.186 308 D HN 0.572 nan 8.370 nan 0.000 0.432 309 A N 2.075 125.111 122.820 0.361 0.000 2.594 309 A HA 0.674 4.996 4.320 0.003 0.000 0.291 309 A C -2.967 174.858 177.584 0.402 0.000 1.105 309 A CA -1.627 50.615 52.037 0.342 0.000 0.694 309 A CB 1.420 20.617 19.000 0.329 0.000 1.291 309 A HN 0.421 nan 8.150 nan 0.000 0.410 310 P HA 0.246 nan 4.420 nan 0.000 0.271 310 P C 0.523 178.067 177.300 0.406 0.000 1.220 310 P CA -0.232 63.009 63.100 0.235 0.000 0.768 310 P CB 0.440 32.231 31.700 0.151 0.000 0.848 311 c N 1.418 120.143 118.600 0.209 0.000 2.419 311 c HA -0.093 4.479 4.570 0.003 0.000 0.283 311 c C 1.640 175.865 174.090 0.226 0.000 1.373 311 c CA 0.998 57.380 56.329 0.089 0.000 1.781 311 c CB -1.284 41.186 42.510 -0.068 0.000 1.886 311 c HN 0.602 nan 8.230 nan 0.000 0.520 312 D N 0.353 120.892 120.400 0.233 0.000 2.340 312 D HA 0.043 4.685 4.640 0.003 0.000 0.220 312 D C 0.750 177.185 176.300 0.225 0.000 1.039 312 D CA 0.490 54.611 54.000 0.201 0.000 0.866 312 D CB -0.041 40.833 40.800 0.123 0.000 0.913 312 D HN 0.554 nan 8.370 nan 0.000 0.523 313 K N 1.037 121.639 120.400 0.337 0.000 2.185 313 K HA 0.194 4.516 4.320 0.003 0.000 0.271 313 K C 0.459 177.139 176.600 0.135 0.000 1.013 313 K CA -0.113 56.248 56.287 0.123 0.000 0.943 313 K CB 1.143 33.629 32.500 -0.023 0.000 0.998 313 K HN 0.008 nan 8.250 nan 0.000 0.468 314 T N 0.058 114.501 114.554 -0.184 0.000 2.744 314 T HA 0.561 4.913 4.350 0.003 0.000 0.291 314 T C -0.412 174.007 174.700 -0.467 0.000 0.957 314 T CA -0.608 61.441 62.100 -0.084 0.000 1.002 314 T CB -0.038 68.811 68.868 -0.032 0.000 0.919 314 T HN 0.234 nan 8.240 nan 0.000 0.468 315 F N 1.079 121.044 119.950 0.025 0.000 2.620 315 F HA 0.565 5.094 4.527 0.003 0.000 0.320 315 F C 0.311 176.121 175.800 0.016 0.000 1.069 315 F CA -1.671 56.209 58.000 -0.200 0.000 0.953 315 F CB 1.433 40.034 39.000 -0.665 0.000 1.322 315 F HN 0.466 nan 8.300 nan 0.000 0.479 316 L N 1.485 122.747 121.223 0.064 0.000 2.472 316 L HA 0.196 4.538 4.340 0.003 0.000 0.273 316 L C -0.606 176.403 176.870 0.232 0.000 1.254 316 L CA 0.277 55.080 54.840 -0.062 0.000 0.823 316 L CB 0.018 41.704 42.059 -0.621 0.000 1.096 316 L HN 0.628 nan 8.230 nan 0.000 0.521 317 F N -1.095 119.005 119.950 0.249 0.000 2.668 317 F HA 0.719 5.248 4.527 0.003 0.000 0.309 317 F C -1.118 174.811 175.800 0.215 0.000 1.117 317 F CA -1.231 56.966 58.000 0.328 0.000 0.951 317 F CB 1.079 40.244 39.000 0.276 0.000 1.323 317 F HN 0.041 nan 8.300 nan 0.000 0.451 318 I N 2.340 123.042 120.570 0.220 0.000 2.418 318 I HA 0.465 4.637 4.170 0.003 0.000 0.287 318 I C -0.812 175.382 176.117 0.128 0.000 1.008 318 I CA -0.539 60.674 61.300 -0.145 0.000 1.104 318 I CB 1.569 39.269 38.000 -0.500 0.000 1.264 318 I HN 0.725 nan 8.210 nan 0.000 0.438 319 c N 5.010 123.723 118.600 0.187 0.000 2.364 319 c HA 0.570 5.142 4.570 0.003 0.000 0.356 319 c C 0.201 174.473 174.090 0.304 0.000 1.201 319 c CA -0.606 55.905 56.329 0.303 0.000 2.227 319 c CB 1.137 43.889 42.510 0.403 0.000 2.387 319 c HN 0.706 nan 8.230 nan 0.000 0.546 320 K N 1.828 122.382 120.400 0.257 0.000 2.482 320 K HA 0.632 4.954 4.320 0.003 0.000 0.251 320 K C -1.123 175.532 176.600 0.093 0.000 0.936 320 K CA -0.411 55.907 56.287 0.052 0.000 0.791 320 K CB 1.274 33.716 32.500 -0.096 0.000 1.213 320 K HN 0.972 nan 8.250 nan 0.000 0.428 321 R N 2.975 123.498 120.500 0.039 0.000 2.604 321 R HA 0.513 4.855 4.340 0.003 0.000 0.281 321 R C -2.973 173.346 176.300 0.032 0.000 1.020 321 R CA -1.856 54.245 56.100 0.002 0.000 0.899 321 R CB 1.854 32.096 30.300 -0.097 0.000 1.205 321 R HN 0.300 nan 8.270 nan 0.000 0.450 322 P HA -0.047 nan 4.420 nan 0.000 0.272 322 P C -1.233 176.176 177.300 0.182 0.000 1.223 322 P CA -0.233 62.910 63.100 0.071 0.000 0.784 322 P CB 0.417 32.131 31.700 0.024 0.000 0.923 323 Y N 2.951 123.336 120.300 0.142 0.000 2.436 323 Y HA 0.278 4.830 4.550 0.003 0.000 0.336 323 Y C -0.748 175.195 175.900 0.072 0.000 1.049 323 Y CA -0.291 57.924 58.100 0.192 0.000 1.294 323 Y CB 0.287 38.904 38.460 0.261 0.000 1.179 323 Y HN 0.045 nan 8.280 nan 0.000 0.520 324 V N 9.777 129.431 119.914 -0.434 0.000 2.326 324 V HA 0.328 4.449 4.120 0.003 0.000 0.281 324 V C -2.037 173.650 176.094 -0.677 0.000 1.015 324 V CA -1.752 60.267 62.300 -0.468 0.000 0.823 324 V CB 1.036 32.729 31.823 -0.218 0.000 1.009 324 V HN 0.754 nan 8.190 nan 0.000 0.436 325 P HA 0.141 nan 4.420 nan 0.000 0.271 325 P C -0.098 177.073 177.300 -0.214 0.000 1.216 325 P CA -0.042 62.779 63.100 -0.464 0.000 0.776 325 P CB 0.929 32.454 31.700 -0.292 0.000 0.881 326 S N 1.642 117.273 115.700 -0.114 0.000 2.423 326 S HA 0.181 4.652 4.470 0.003 0.000 0.302 326 S C -0.182 174.384 174.600 -0.058 0.000 1.143 326 S CA -0.145 58.010 58.200 -0.074 0.000 1.080 326 S CB -0.761 62.413 63.200 -0.043 0.000 1.081 326 S HN 0.357 nan 8.310 nan 0.000 0.522 327 E N 3.767 123.928 120.200 -0.066 0.000 2.343 327 E HA 0.605 4.957 4.350 0.003 0.000 0.270 327 E C -2.144 174.431 176.600 -0.043 0.000 0.895 327 E CA -1.703 54.665 56.400 -0.053 0.000 0.767 327 E CB 0.993 30.654 29.700 -0.066 0.000 1.248 327 E HN 0.546 nan 8.360 nan 0.000 0.440 328 P HA 0.055 nan 4.420 nan 0.000 0.271 328 P C -0.390 176.899 177.300 -0.018 0.000 1.233 328 P CA -0.445 62.646 63.100 -0.015 0.000 0.789 328 P CB 0.565 32.261 31.700 -0.007 0.000 0.951 329 S N 0.049 115.759 115.700 0.016 0.000 2.673 329 S HA 0.104 4.576 4.470 0.003 0.000 0.308 329 S C 1.278 175.871 174.600 -0.012 0.000 1.246 329 S CA 0.027 58.255 58.200 0.046 0.000 1.077 329 S CB -0.527 62.763 63.200 0.148 0.000 0.814 329 S HN 0.551 nan 8.310 nan 0.000 0.503 330 A N 4.965 127.690 122.820 -0.159 0.000 2.259 330 A HA 0.166 4.488 4.320 0.003 0.000 0.208 330 A C 1.233 178.685 177.584 -0.221 0.000 1.201 330 A CA -0.097 51.804 52.037 -0.227 0.000 0.824 330 A CB -0.457 18.348 19.000 -0.326 0.000 0.838 330 A HN 1.000 nan 8.150 nan 0.000 0.485 331 W N 0.621 121.914 121.300 -0.011 0.000 2.443 331 W HA 0.110 4.772 4.660 0.003 0.000 0.296 331 W C 1.314 177.828 176.519 -0.007 0.000 1.202 331 W CA 1.255 58.594 57.345 -0.009 0.000 1.312 331 W CB 0.163 29.618 29.460 -0.009 0.000 1.120 331 W HN 0.484 nan 8.180 nan 0.000 0.536 332 S N 0.000 115.824 115.700 0.207 0.000 2.498 332 S HA 0.000 4.472 4.470 0.003 0.000 0.327 332 S CA 0.000 58.269 58.200 0.114 0.000 1.107 332 S CB 0.000 63.264 63.200 0.106 0.000 0.593 332 S HN 0.000 nan 8.310 nan 0.000 0.517