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 3p5f_1_A DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGMEGDWSWV DDTPFNKVQS ARFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVP 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 3.959 3.960 -0.002 0.000 0.244 198 G C 0.000 175.059 174.900 0.266 0.000 0.946 198 G CA 0.000 45.236 45.100 0.227 0.000 0.502 199 W N 2.358 123.831 121.300 0.289 0.000 2.216 199 W HA 0.611 5.271 4.660 -0.001 0.000 0.326 199 W C 0.540 177.366 176.519 0.510 0.000 1.319 199 W CA -0.177 57.416 57.345 0.415 0.000 1.213 199 W CB 0.741 30.386 29.460 0.307 0.000 1.171 199 W HN -0.172 nan 8.180 nan 0.000 0.557 200 K N 2.833 123.703 120.400 0.784 0.000 2.159 200 K HA 0.285 4.604 4.320 -0.002 0.000 0.266 200 K C -1.230 175.804 176.600 0.722 0.000 0.975 200 K CA -1.113 55.570 56.287 0.660 0.000 0.865 200 K CB 1.449 34.269 32.500 0.533 0.000 1.087 200 K HN 0.350 nan 8.250 nan 0.000 0.446 201 Y N 3.154 123.630 120.300 0.294 0.000 2.326 201 Y HA 0.424 4.972 4.550 -0.004 0.000 0.337 201 Y C -1.376 174.494 175.900 -0.049 0.000 1.023 201 Y CA -1.032 57.012 58.100 -0.093 0.000 1.143 201 Y CB 0.603 38.830 38.460 -0.389 0.000 1.183 201 Y HN 0.546 nan 8.280 nan 0.000 0.485 202 F N 6.400 125.769 119.950 -0.968 0.000 2.653 202 F HA 0.344 4.872 4.527 0.002 0.000 0.327 202 F C -0.632 174.664 175.800 -0.840 0.000 1.195 202 F CA -1.262 56.147 58.000 -0.984 0.000 0.993 202 F CB 0.965 39.044 39.000 -1.535 0.000 1.259 202 F HN 0.612 nan 8.300 nan 0.000 0.478 203 K N 5.062 124.685 120.400 -1.295 0.000 3.689 203 K HA -0.190 4.129 4.320 -0.002 0.000 0.276 203 K C 0.877 177.171 176.600 -0.509 0.000 0.932 203 K CA 1.000 56.765 56.287 -0.870 0.000 0.758 203 K CB -1.522 30.380 32.500 -0.996 0.000 1.500 203 K HN 1.472 nan 8.250 nan 0.000 0.448 204 G N -0.418 108.093 108.800 -0.482 0.000 2.179 204 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.260 204 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.260 204 G C -0.148 174.730 174.900 -0.036 0.000 0.977 204 G CA 0.351 45.413 45.100 -0.063 0.000 0.641 204 G HN 0.500 nan 8.290 nan 0.000 0.533 205 N N -0.671 117.878 118.700 -0.252 0.000 2.240 205 N HA 0.667 5.406 4.740 -0.002 0.000 0.302 205 N C -1.214 174.201 175.510 -0.159 0.000 1.106 205 N CA -0.454 52.510 53.050 -0.143 0.000 0.778 205 N CB 1.410 39.748 38.487 -0.247 0.000 1.431 205 N HN -0.011 nan 8.380 nan 0.000 0.479 206 F N 1.190 121.211 119.950 0.117 0.000 2.399 206 F HA 0.437 4.963 4.527 -0.002 0.000 0.334 206 F C -0.227 175.811 175.800 0.398 0.000 1.097 206 F CA -0.268 57.964 58.000 0.386 0.000 1.076 206 F CB 0.837 40.048 39.000 0.351 0.000 1.162 206 F HN 0.312 nan 8.300 nan 0.000 0.495 207 Y N 1.665 122.486 120.300 0.870 0.000 2.425 207 Y HA 0.370 4.918 4.550 -0.003 0.000 0.344 207 Y C -1.190 174.909 175.900 0.332 0.000 0.969 207 Y CA -1.156 57.289 58.100 0.575 0.000 1.052 207 Y CB 1.657 40.427 38.460 0.518 0.000 1.215 207 Y HN 0.466 nan 8.280 nan 0.000 0.451 208 Y N 3.833 123.983 120.300 -0.251 0.000 2.334 208 Y HA 0.524 5.072 4.550 -0.003 0.000 0.336 208 Y C -1.632 174.022 175.900 -0.409 0.000 0.960 208 Y CA -1.630 56.070 58.100 -0.668 0.000 1.164 208 Y CB 0.472 38.031 38.460 -1.502 0.000 1.155 208 Y HN 0.527 nan 8.280 nan 0.000 0.478 209 F N 5.148 124.662 119.950 -0.726 0.000 2.371 209 F HA 0.274 4.799 4.527 -0.003 0.000 0.363 209 F C 0.800 176.107 175.800 -0.821 0.000 1.122 209 F CA -0.708 56.927 58.000 -0.609 0.000 1.129 209 F CB 0.932 39.626 39.000 -0.510 0.000 1.173 209 F HN 0.544 nan 8.300 nan 0.000 0.489 210 S N 4.054 119.348 115.700 -0.676 0.000 2.584 210 S HA 0.259 4.728 4.470 -0.002 0.000 0.270 210 S C 0.670 175.031 174.600 -0.398 0.000 1.346 210 S CA -0.620 57.098 58.200 -0.802 0.000 1.018 210 S CB 0.893 63.169 63.200 -1.541 0.000 0.899 210 S HN 0.721 nan 8.310 nan 0.000 0.542 211 L N 0.570 121.619 121.223 -0.291 0.000 2.556 211 L HA 0.367 4.706 4.340 -0.002 0.000 0.226 211 L C -0.183 176.623 176.870 -0.106 0.000 1.089 211 L CA 0.040 54.788 54.840 -0.153 0.000 0.864 211 L CB -0.003 41.999 42.059 -0.096 0.000 1.067 211 L HN 0.525 nan 8.230 nan 0.000 0.477 212 I N 1.128 121.637 120.570 -0.102 0.000 2.530 212 I HA 0.408 4.577 4.170 -0.002 0.000 0.297 212 I C -2.381 173.772 176.117 0.060 0.000 1.011 212 I CA -2.700 58.591 61.300 -0.016 0.000 1.107 212 I CB 1.828 39.840 38.000 0.019 0.000 1.285 212 I HN -0.231 nan 8.210 nan 0.000 0.436 213 P HA 0.470 nan 4.420 nan 0.000 0.286 213 P C -1.107 176.316 177.300 0.206 0.000 1.261 213 P CA -0.586 62.609 63.100 0.158 0.000 0.821 213 P CB 1.709 33.436 31.700 0.046 0.000 1.013 214 K N -0.229 120.355 120.400 0.306 0.000 2.533 214 K HA 0.419 4.738 4.320 -0.002 0.000 0.272 214 K C 0.008 176.795 176.600 0.313 0.000 0.985 214 K CA -0.708 55.692 56.287 0.188 0.000 0.876 214 K CB 1.631 34.126 32.500 -0.009 0.000 1.452 214 K HN 0.464 nan 8.250 nan 0.000 0.439 215 T N -2.293 112.386 114.554 0.208 0.000 2.795 215 T HA -0.038 4.311 4.350 -0.002 0.000 0.314 215 T C 0.990 175.710 174.700 0.033 0.000 1.069 215 T CA -0.195 62.064 62.100 0.264 0.000 1.071 215 T CB 0.438 69.409 68.868 0.171 0.000 0.988 215 T HN 0.789 nan 8.240 nan 0.000 0.543 216 W N 0.749 121.744 121.300 -0.509 0.000 2.335 216 W HA -0.191 4.467 4.660 -0.002 0.000 0.311 216 W C 2.156 178.445 176.519 -0.383 0.000 1.213 216 W CA 1.350 58.105 57.345 -0.983 0.000 1.274 216 W CB -0.530 28.172 29.460 -1.263 0.000 1.148 216 W HN 0.841 nan 8.180 nan 0.000 0.498 217 Y N 0.662 120.996 120.300 0.057 0.000 2.242 217 Y HA -0.148 4.400 4.550 -0.002 0.000 0.291 217 Y C 2.592 178.395 175.900 -0.160 0.000 1.137 217 Y CA 2.234 60.336 58.100 0.002 0.000 1.181 217 Y CB -0.787 37.765 38.460 0.154 0.000 0.989 217 Y HN -0.166 nan 8.280 nan 0.000 0.527 218 S N -0.007 115.564 115.700 -0.214 0.000 2.402 218 S HA -0.135 4.334 4.470 -0.002 0.000 0.229 218 S C 2.237 176.576 174.600 -0.435 0.000 1.021 218 S CA 0.824 58.860 58.200 -0.273 0.000 0.974 218 S CB -0.606 62.540 63.200 -0.090 0.000 0.800 218 S HN 0.612 nan 8.310 nan 0.000 0.484 219 A N 1.651 124.115 122.820 -0.593 0.000 1.858 219 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 219 A C 2.021 179.135 177.584 -0.783 0.000 1.190 219 A CA 1.928 53.328 52.037 -1.061 0.000 0.617 219 A CB -0.754 17.599 19.000 -1.078 0.000 0.827 219 A HN 0.470 nan 8.150 nan 0.000 0.443 220 E N 0.105 119.838 120.200 -0.778 0.000 2.085 220 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 220 E C 2.095 178.419 176.600 -0.460 0.000 0.994 220 E CA 2.030 58.053 56.400 -0.628 0.000 0.801 220 E CB -0.419 28.798 29.700 -0.805 0.000 0.743 220 E HN 0.690 nan 8.360 nan 0.000 0.453 221 Q N -1.074 118.366 119.800 -0.600 0.000 2.084 221 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 221 Q C 2.080 177.937 176.000 -0.237 0.000 0.978 221 Q CA 1.572 57.114 55.803 -0.434 0.000 0.844 221 Q CB -0.314 28.133 28.738 -0.486 0.000 0.898 221 Q HN 0.436 nan 8.270 nan 0.000 0.426 222 F N 0.244 119.988 119.950 -0.344 0.000 2.134 222 F HA -0.293 4.233 4.527 -0.002 0.000 0.299 222 F C 2.199 177.918 175.800 -0.135 0.000 1.097 222 F CA 1.325 59.201 58.000 -0.208 0.000 1.264 222 F CB -0.261 38.620 39.000 -0.198 0.000 1.001 222 F HN 0.099 nan 8.300 nan 0.000 0.479 223 c N -0.358 118.289 118.600 0.079 0.000 2.432 223 c HA -0.153 4.416 4.570 -0.002 0.000 0.277 223 c C 2.805 176.816 174.090 -0.133 0.000 1.249 223 c CA 1.042 57.412 56.329 0.069 0.000 1.725 223 c CB -1.237 41.327 42.510 0.091 0.000 2.028 223 c HN 0.424 nan 8.230 nan 0.000 0.477 224 V N 1.988 121.773 119.914 -0.215 0.000 2.490 224 V HA -0.194 3.925 4.120 -0.002 0.000 0.250 224 V C 2.650 178.608 176.094 -0.227 0.000 1.061 224 V CA 2.459 64.601 62.300 -0.263 0.000 1.064 224 V CB -0.867 30.823 31.823 -0.220 0.000 0.670 224 V HN 0.792 nan 8.190 nan 0.000 0.461 225 S N 0.258 115.805 115.700 -0.254 0.000 2.447 225 S HA -0.117 4.351 4.470 -0.002 0.000 0.233 225 S C 1.567 175.997 174.600 -0.283 0.000 1.006 225 S CA 0.682 58.722 58.200 -0.266 0.000 0.957 225 S CB -0.198 62.813 63.200 -0.314 0.000 0.773 225 S HN 0.524 nan 8.310 nan 0.000 0.507 226 R N 1.463 121.785 120.500 -0.296 0.000 2.694 226 R HA 0.303 4.642 4.340 -0.002 0.000 0.334 226 R C 0.003 176.210 176.300 -0.156 0.000 1.143 226 R CA 0.033 56.010 56.100 -0.204 0.000 1.073 226 R CB -1.341 28.892 30.300 -0.112 0.000 1.366 226 R HN 0.471 nan 8.270 nan 0.000 0.577 227 N N 0.883 119.479 118.700 -0.174 0.000 2.735 227 N HA -0.193 4.546 4.740 -0.002 0.000 0.248 227 N C -0.908 174.509 175.510 -0.155 0.000 1.083 227 N CA 0.990 53.938 53.050 -0.169 0.000 0.703 227 N CB -0.713 37.675 38.487 -0.164 0.000 1.005 227 N HN 0.542 nan 8.380 nan 0.000 0.550 228 S N -2.088 113.520 115.700 -0.154 0.000 2.840 228 S HA 0.721 5.190 4.470 -0.002 0.000 0.307 228 S C -0.882 173.563 174.600 -0.257 0.000 1.180 228 S CA -0.904 57.254 58.200 -0.070 0.000 0.846 228 S CB 2.565 65.891 63.200 0.210 0.000 1.233 228 S HN 0.203 nan 8.310 nan 0.000 0.548 229 H N -0.678 118.445 119.070 0.089 0.000 2.980 229 H HA 0.457 5.012 4.556 -0.003 0.000 0.367 229 H C -0.834 174.537 175.328 0.072 0.000 1.206 229 H CA -0.682 55.398 56.048 0.053 0.000 1.126 229 H CB 1.373 31.172 29.762 0.061 0.000 1.838 229 H HN 0.545 nan 8.280 nan 0.000 0.552 230 L N 1.393 122.711 121.223 0.158 0.000 2.559 230 L HA -0.052 4.287 4.340 -0.002 0.000 0.282 230 L C 1.260 178.244 176.870 0.189 0.000 1.232 230 L CA 0.647 55.565 54.840 0.129 0.000 0.885 230 L CB 0.184 42.224 42.059 -0.032 0.000 1.131 230 L HN 0.507 nan 8.230 nan 0.000 0.498 231 T N 2.415 117.066 114.554 0.162 0.000 2.916 231 T HA 0.141 4.490 4.350 -0.002 0.000 0.303 231 T C 0.415 175.116 174.700 0.000 0.000 1.025 231 T CA -0.613 61.548 62.100 0.102 0.000 1.142 231 T CB 0.334 69.292 68.868 0.150 0.000 0.947 231 T HN 0.754 nan 8.240 nan 0.000 0.544 232 S N 3.153 118.712 115.700 -0.235 0.000 2.669 232 S HA 0.688 5.157 4.470 -0.002 0.000 0.270 232 S C -0.589 173.546 174.600 -0.776 0.000 1.225 232 S CA -0.848 56.769 58.200 -0.971 0.000 0.991 232 S CB 1.363 63.979 63.200 -0.974 0.000 0.987 232 S HN 0.562 nan 8.310 nan 0.000 0.552 233 V N 1.404 120.658 119.914 -1.099 0.000 2.524 233 V HA 0.511 4.630 4.120 -0.002 0.000 0.297 233 V C 0.397 176.393 176.094 -0.163 0.000 1.035 233 V CA -0.229 61.873 62.300 -0.331 0.000 0.867 233 V CB 1.366 33.202 31.823 0.021 0.000 1.004 233 V HN 1.190 nan 8.190 nan 0.000 0.426 234 T N -1.103 113.409 114.554 -0.070 0.000 3.170 234 T HA 0.376 4.725 4.350 -0.002 0.000 0.288 234 T C 0.247 175.029 174.700 0.137 0.000 0.992 234 T CA 0.312 62.446 62.100 0.056 0.000 0.909 234 T CB 0.242 69.105 68.868 -0.009 0.000 1.133 234 T HN 0.891 nan 8.240 nan 0.000 0.530 235 S N -0.645 115.130 115.700 0.124 0.000 2.565 235 S HA 0.476 4.944 4.470 -0.002 0.000 0.269 235 S C 0.449 175.166 174.600 0.194 0.000 1.153 235 S CA -0.660 57.654 58.200 0.190 0.000 0.835 235 S CB 1.954 65.236 63.200 0.137 0.000 1.122 235 S HN 0.090 nan 8.310 nan 0.000 0.462 236 E N 1.144 121.524 120.200 0.300 0.000 2.118 236 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 236 E C 1.879 178.560 176.600 0.135 0.000 0.992 236 E CA 1.897 58.466 56.400 0.282 0.000 0.804 236 E CB -0.193 29.649 29.700 0.236 0.000 0.741 236 E HN 0.769 nan 8.360 nan 0.000 0.458 237 S N -0.150 115.633 115.700 0.138 0.000 2.406 237 S HA -0.171 4.298 4.470 -0.002 0.000 0.228 237 S C 1.970 176.620 174.600 0.083 0.000 1.020 237 S CA 1.162 59.454 58.200 0.153 0.000 0.965 237 S CB -0.080 63.267 63.200 0.245 0.000 0.798 237 S HN 0.342 nan 8.310 nan 0.000 0.488 238 E N 0.935 121.187 120.200 0.087 0.000 2.072 238 E HA -0.189 4.160 4.350 -0.002 0.000 0.190 238 E C 2.275 178.790 176.600 -0.141 0.000 0.982 238 E CA 0.992 57.365 56.400 -0.045 0.000 0.803 238 E CB -0.222 29.533 29.700 0.093 0.000 0.755 238 E HN 0.594 nan 8.360 nan 0.000 0.453 239 Q N 1.261 120.963 119.800 -0.163 0.000 2.061 239 Q HA -0.252 4.086 4.340 -0.002 0.000 0.204 239 Q C 1.888 177.846 176.000 -0.070 0.000 0.984 239 Q CA 2.292 57.989 55.803 -0.177 0.000 0.846 239 Q CB -0.164 28.312 28.738 -0.437 0.000 0.902 239 Q HN 0.348 nan 8.270 nan 0.000 0.421 240 E N -1.180 118.961 120.200 -0.099 0.000 2.077 240 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 240 E C 1.729 178.003 176.600 -0.544 0.000 0.989 240 E CA 1.172 57.383 56.400 -0.315 0.000 0.800 240 E CB -0.356 29.258 29.700 -0.142 0.000 0.746 240 E HN 0.499 nan 8.360 nan 0.000 0.452 241 F N 1.235 120.819 119.950 -0.609 0.000 2.126 241 F HA -0.183 4.345 4.527 0.000 0.000 0.299 241 F C 1.772 177.223 175.800 -0.583 0.000 1.096 241 F CA 1.417 58.959 58.000 -0.763 0.000 1.255 241 F CB -0.241 37.886 39.000 -1.455 0.000 0.997 241 F HN 0.003 nan 8.300 nan 0.000 0.479 242 L N -0.461 120.402 121.223 -0.600 0.000 2.005 242 L HA -0.227 4.111 4.340 -0.002 0.000 0.207 242 L C 2.666 179.354 176.870 -0.302 0.000 1.072 242 L CA 1.848 56.420 54.840 -0.447 0.000 0.744 242 L CB -1.327 40.630 42.059 -0.171 0.000 0.895 242 L HN 0.431 nan 8.230 nan 0.000 0.433 243 Y N 0.153 120.324 120.300 -0.214 0.000 2.293 243 Y HA -0.098 4.451 4.550 -0.002 0.000 0.291 243 Y C 2.265 178.054 175.900 -0.185 0.000 1.137 243 Y CA 0.708 58.723 58.100 -0.142 0.000 1.202 243 Y CB -0.720 37.693 38.460 -0.079 0.000 0.990 243 Y HN -0.051 nan 8.280 nan 0.000 0.537 244 K N 0.143 120.104 120.400 -0.732 0.000 2.057 244 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 244 K C 1.984 178.324 176.600 -0.433 0.000 1.050 244 K CA 1.886 57.858 56.287 -0.526 0.000 0.935 244 K CB -0.363 31.785 32.500 -0.587 0.000 0.715 244 K HN 0.363 nan 8.250 nan 0.000 0.439 245 T N 1.177 115.348 114.554 -0.639 0.000 2.821 245 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 245 T C 1.963 176.269 174.700 -0.657 0.000 1.046 245 T CA 1.220 62.831 62.100 -0.815 0.000 1.139 245 T CB -0.178 67.838 68.868 -1.419 0.000 0.871 245 T HN 0.296 nan 8.240 nan 0.000 0.454 246 A N 0.874 123.461 122.820 -0.389 0.000 2.070 246 A HA 0.331 4.650 4.320 -0.002 0.000 0.220 246 A C 2.060 179.669 177.584 0.042 0.000 1.159 246 A CA 1.224 53.188 52.037 -0.122 0.000 0.656 246 A CB -1.224 17.809 19.000 0.056 0.000 0.800 246 A HN 0.823 nan 8.150 nan 0.000 0.453 247 G N -2.032 106.738 108.800 -0.050 0.000 2.305 247 G HA2 0.127 4.086 3.960 -0.002 0.000 0.287 247 G HA3 0.127 4.086 3.960 -0.002 0.000 0.287 247 G C 1.472 176.390 174.900 0.030 0.000 1.036 247 G CA 0.976 46.061 45.100 -0.025 0.000 0.887 247 G HN 2.109 nan 8.290 nan 0.000 0.505 248 G N -2.186 106.653 108.800 0.064 0.000 2.179 248 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.260 248 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.260 248 G C 0.460 175.386 174.900 0.044 0.000 0.977 248 G CA 0.636 45.764 45.100 0.048 0.000 0.641 248 G HN 1.329 nan 8.290 nan 0.000 0.533 249 L N 0.540 121.815 121.223 0.087 0.000 2.375 249 L HA 0.636 4.975 4.340 -0.002 0.000 0.268 249 L C 0.941 177.818 176.870 0.011 0.000 1.058 249 L CA -1.182 53.666 54.840 0.014 0.000 0.803 249 L CB 1.271 43.302 42.059 -0.047 0.000 1.212 249 L HN 0.012 nan 8.230 nan 0.000 0.451 250 I N 1.284 121.755 120.570 -0.165 0.000 2.395 250 I HA 0.221 4.390 4.170 -0.002 0.000 0.289 250 I C -1.033 174.843 176.117 -0.403 0.000 1.023 250 I CA -0.099 61.043 61.300 -0.265 0.000 1.350 250 I CB 0.490 38.202 38.000 -0.480 0.000 1.409 250 I HN 0.357 nan 8.210 nan 0.000 0.507 251 Y N 3.733 123.904 120.300 -0.215 0.000 2.406 251 Y HA 0.283 4.832 4.550 -0.001 0.000 0.340 251 Y C -0.516 175.365 175.900 -0.031 0.000 0.975 251 Y CA -0.752 57.294 58.100 -0.089 0.000 1.056 251 Y CB 1.353 39.797 38.460 -0.026 0.000 1.210 251 Y HN 0.500 nan 8.280 nan 0.000 0.448 252 W N 5.888 127.341 121.300 0.255 0.000 2.257 252 W HA 0.311 4.969 4.660 -0.003 0.000 0.337 252 W C 0.323 176.981 176.519 0.232 0.000 1.321 252 W CA -0.216 57.298 57.345 0.282 0.000 1.267 252 W CB 0.360 30.027 29.460 0.346 0.000 1.187 252 W HN 0.384 nan 8.180 nan 0.000 0.565 253 I N -0.266 120.625 120.570 0.536 0.000 3.436 253 I HA 0.749 4.917 4.170 -0.002 0.000 0.300 253 I C 1.155 177.583 176.117 0.519 0.000 1.131 253 I CA -1.230 60.291 61.300 0.368 0.000 1.001 253 I CB 1.224 39.342 38.000 0.197 0.000 1.305 253 I HN 0.472 nan 8.210 nan 0.000 0.494 254 G N 1.792 110.902 108.800 0.517 0.000 3.155 254 G HA2 0.224 4.183 3.960 -0.002 0.000 0.213 254 G HA3 0.224 4.183 3.960 -0.002 0.000 0.213 254 G C 0.392 175.732 174.900 0.734 0.000 1.196 254 G CA -0.219 45.279 45.100 0.663 0.000 0.846 254 G HN 0.373 nan 8.290 nan 0.000 0.516 255 L N 1.044 122.533 121.223 0.444 0.000 2.360 255 L HA 0.435 4.774 4.340 -0.002 0.000 0.276 255 L C 0.443 177.410 176.870 0.161 0.000 1.121 255 L CA 0.125 54.967 54.840 0.003 0.000 0.845 255 L CB 1.351 43.184 42.059 -0.376 0.000 1.143 255 L HN 0.029 nan 8.230 nan 0.000 0.452 256 T N 2.964 117.582 114.554 0.107 0.000 2.840 256 T HA 0.308 4.657 4.350 -0.002 0.000 0.317 256 T C -0.812 173.684 174.700 -0.341 0.000 1.401 256 T CA -0.843 61.137 62.100 -0.199 0.000 1.028 256 T CB 1.346 69.824 68.868 -0.649 0.000 1.317 256 T HN 0.441 nan 8.240 nan 0.000 0.495 257 K N 1.368 121.377 120.400 -0.652 0.000 2.202 257 K HA 0.725 5.044 4.320 -0.002 0.000 0.264 257 K C -0.490 175.848 176.600 -0.437 0.000 1.010 257 K CA -0.537 55.306 56.287 -0.739 0.000 0.940 257 K CB 1.118 33.097 32.500 -0.867 0.000 0.983 257 K HN 0.658 nan 8.250 nan 0.000 0.475 258 A N 1.050 123.647 122.820 -0.371 0.000 2.549 258 A HA 0.748 5.067 4.320 -0.002 0.000 0.297 258 A C -0.445 177.018 177.584 -0.201 0.000 1.061 258 A CA -0.110 51.789 52.037 -0.231 0.000 0.690 258 A CB 1.564 20.477 19.000 -0.145 0.000 1.287 258 A HN 0.825 nan 8.150 nan 0.000 0.402 259 G N 0.101 108.810 108.800 -0.151 0.000 2.814 259 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.677 259 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.677 259 G C 0.561 175.373 174.900 -0.148 0.000 1.429 259 G CA 0.117 45.143 45.100 -0.124 0.000 0.868 259 G HN 1.161 nan 8.290 nan 0.000 0.553 260 M N 0.294 119.826 119.600 -0.115 0.000 2.279 260 M HA -0.034 4.445 4.480 -0.002 0.000 0.264 260 M C 2.096 178.318 176.300 -0.130 0.000 1.062 260 M CA 1.771 57.001 55.300 -0.116 0.000 1.099 260 M CB -0.254 32.296 32.600 -0.083 0.000 1.394 260 M HN 0.591 nan 8.290 nan 0.000 0.426 261 E N 0.071 120.197 120.200 -0.123 0.000 2.427 261 E HA 0.053 4.402 4.350 -0.002 0.000 0.196 261 E C 1.366 177.859 176.600 -0.178 0.000 1.028 261 E CA 0.781 57.108 56.400 -0.120 0.000 0.864 261 E CB -0.308 29.341 29.700 -0.085 0.000 0.813 261 E HN 0.608 nan 8.360 nan 0.000 0.514 262 G N 2.551 111.204 108.800 -0.244 0.000 2.221 262 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.265 262 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.265 262 G C -0.384 174.241 174.900 -0.458 0.000 1.041 262 G CA 0.260 45.135 45.100 -0.375 0.000 0.807 262 G HN 0.157 nan 8.290 nan 0.000 0.502 263 D N -0.658 119.545 120.400 -0.330 0.000 2.399 263 D HA 0.259 4.898 4.640 -0.002 0.000 0.241 263 D C 0.948 176.953 176.300 -0.493 0.000 1.133 263 D CA 0.106 53.929 54.000 -0.295 0.000 0.890 263 D CB 0.454 41.178 40.800 -0.127 0.000 1.201 263 D HN 0.341 nan 8.370 nan 0.000 0.432 264 W N 0.947 121.977 121.300 -0.450 0.000 2.150 264 W HA 0.220 4.879 4.660 -0.002 0.000 0.341 264 W C 0.993 176.967 176.519 -0.909 0.000 1.276 264 W CA -0.040 56.842 57.345 -0.771 0.000 1.238 264 W CB 0.547 29.358 29.460 -1.083 0.000 1.128 264 W HN 0.237 nan 8.180 nan 0.000 0.581 265 S N 0.881 116.321 115.700 -0.434 0.000 2.638 265 S HA 0.612 5.081 4.470 -0.002 0.000 0.274 265 S C -1.719 172.769 174.600 -0.187 0.000 1.157 265 S CA -1.301 56.770 58.200 -0.215 0.000 0.826 265 S CB 1.016 64.177 63.200 -0.064 0.000 1.139 265 S HN 0.453 nan 8.310 nan 0.000 0.474 266 W N 0.723 122.171 121.300 0.247 0.000 2.478 266 W HA 0.584 5.244 4.660 -0.000 0.000 0.318 266 W C 1.296 177.907 176.519 0.154 0.000 1.062 266 W CA -0.856 56.620 57.345 0.218 0.000 1.210 266 W CB 1.828 31.412 29.460 0.208 0.000 1.325 266 W HN 0.607 nan 8.180 nan 0.000 0.496 267 V N 2.990 123.178 119.914 0.456 0.000 2.759 267 V HA -0.247 3.871 4.120 -0.002 0.000 0.256 267 V C 1.591 177.679 176.094 -0.010 0.000 1.080 267 V CA 2.531 65.008 62.300 0.295 0.000 1.101 267 V CB -0.389 31.698 31.823 0.439 0.000 0.698 267 V HN 0.711 nan 8.190 nan 0.000 0.477 268 D N -1.858 118.520 120.400 -0.036 0.000 2.336 268 D HA -0.025 4.613 4.640 -0.002 0.000 0.229 268 D C 0.753 176.992 176.300 -0.102 0.000 1.061 268 D CA 0.679 54.473 54.000 -0.343 0.000 0.875 268 D CB -0.223 40.485 40.800 -0.153 0.000 0.904 268 D HN 0.502 nan 8.370 nan 0.000 0.525 269 D N -1.137 119.298 120.400 0.060 0.000 3.028 269 D HA -0.149 4.490 4.640 -0.002 0.000 0.207 269 D C -0.556 175.842 176.300 0.163 0.000 1.100 269 D CA 1.069 55.138 54.000 0.114 0.000 0.995 269 D CB -2.165 38.667 40.800 0.055 0.000 1.108 269 D HN 0.286 nan 8.370 nan 0.000 0.421 270 T N 2.413 117.077 114.554 0.183 0.000 2.866 270 T HA 0.201 4.550 4.350 -0.002 0.000 0.293 270 T C -2.206 172.726 174.700 0.386 0.000 1.005 270 T CA -0.366 61.854 62.100 0.200 0.000 1.162 270 T CB 0.865 69.758 68.868 0.042 0.000 0.968 270 T HN -0.030 nan 8.240 nan 0.000 0.530 271 P HA 0.119 nan 4.420 nan 0.000 0.265 271 P C -0.534 177.052 177.300 0.476 0.000 1.193 271 P CA -0.321 62.974 63.100 0.325 0.000 0.765 271 P CB 0.251 32.079 31.700 0.213 0.000 0.823 272 F N 3.761 123.906 119.950 0.326 0.000 2.438 272 F HA 0.263 4.789 4.527 -0.002 0.000 0.356 272 F C 0.580 176.552 175.800 0.286 0.000 1.099 272 F CA -0.282 57.912 58.000 0.323 0.000 1.185 272 F CB 0.385 39.436 39.000 0.084 0.000 1.115 272 F HN 0.171 nan 8.300 nan 0.000 0.526 273 N N 6.456 125.061 118.700 -0.159 0.000 2.546 273 N HA 0.093 4.832 4.740 -0.002 0.000 0.238 273 N C 0.675 176.108 175.510 -0.127 0.000 0.984 273 N CA -0.101 52.930 53.050 -0.032 0.000 0.935 273 N CB 1.155 39.660 38.487 0.030 0.000 1.122 273 N HN 0.848 nan 8.380 nan 0.000 0.510 274 K N 2.334 122.815 120.400 0.136 0.000 2.097 274 K HA -0.036 4.283 4.320 -0.002 0.000 0.206 274 K C 1.268 177.964 176.600 0.160 0.000 1.049 274 K CA 1.012 57.469 56.287 0.285 0.000 0.933 274 K CB 0.340 33.056 32.500 0.360 0.000 0.717 274 K HN 0.310 nan 8.250 nan 0.000 0.442 275 V N 1.175 121.145 119.914 0.093 0.000 2.323 275 V HA -0.199 3.920 4.120 -0.002 0.000 0.244 275 V C 2.228 178.316 176.094 -0.009 0.000 1.041 275 V CA 1.514 63.842 62.300 0.047 0.000 1.025 275 V CB -0.276 31.572 31.823 0.040 0.000 0.656 275 V HN 0.376 nan 8.190 nan 0.000 0.451 276 Q N 0.175 119.963 119.800 -0.020 0.000 2.378 276 Q HA -0.037 4.302 4.340 -0.002 0.000 0.205 276 Q C 2.308 178.205 176.000 -0.172 0.000 0.954 276 Q CA 1.453 57.215 55.803 -0.068 0.000 0.901 276 Q CB -0.156 28.586 28.738 0.007 0.000 0.981 276 Q HN 0.797 nan 8.270 nan 0.000 0.483 277 S N -1.304 114.341 115.700 -0.091 0.000 2.540 277 S HA 0.282 4.750 4.470 -0.002 0.000 0.218 277 S C 1.866 176.396 174.600 -0.117 0.000 0.977 277 S CA 0.323 58.485 58.200 -0.063 0.000 0.918 277 S CB 0.317 63.608 63.200 0.151 0.000 0.806 277 S HN 0.235 nan 8.310 nan 0.000 0.496 278 A N 3.591 126.388 122.820 -0.037 0.000 1.978 278 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 278 A C 2.307 179.848 177.584 -0.071 0.000 1.170 278 A CA 1.539 53.621 52.037 0.075 0.000 0.636 278 A CB -0.752 18.269 19.000 0.035 0.000 0.810 278 A HN 0.785 nan 8.150 nan 0.000 0.448 279 R N -2.183 118.088 120.500 -0.381 0.000 2.307 279 R HA 0.084 4.422 4.340 -0.002 0.000 0.199 279 R C 0.590 176.626 176.300 -0.439 0.000 1.000 279 R CA 0.897 56.749 56.100 -0.414 0.000 1.023 279 R CB -0.329 29.656 30.300 -0.524 0.000 0.908 279 R HN 0.374 nan 8.270 nan 0.000 0.473 280 F N -0.478 119.184 119.950 -0.480 0.000 2.746 280 F HA 0.311 4.837 4.527 -0.003 0.000 0.297 280 F C 0.207 175.381 175.800 -1.042 0.000 1.113 280 F CA -1.364 56.037 58.000 -0.997 0.000 1.367 280 F CB -0.169 37.715 39.000 -1.860 0.000 1.111 280 F HN -0.061 nan 8.300 nan 0.000 0.590 281 W N 0.838 121.947 121.300 -0.318 0.000 2.251 281 W HA 0.445 5.104 4.660 -0.001 0.000 0.329 281 W C 0.262 176.738 176.519 -0.072 0.000 1.234 281 W CA -0.737 56.555 57.345 -0.087 0.000 1.228 281 W CB 0.370 29.838 29.460 0.013 0.000 1.135 281 W HN -0.311 nan 8.180 nan 0.000 0.576 282 I N 4.816 125.543 120.570 0.262 0.000 2.710 282 I HA -0.017 4.152 4.170 -0.002 0.000 0.286 282 I C -1.687 174.507 176.117 0.129 0.000 1.181 282 I CA -1.533 59.850 61.300 0.138 0.000 1.430 282 I CB 0.150 38.225 38.000 0.126 0.000 1.367 282 I HN -0.023 nan 8.210 nan 0.000 0.577 283 P HA -0.033 nan 4.420 nan 0.000 0.260 283 P C 0.730 178.050 177.300 0.034 0.000 1.172 283 P CA 0.934 64.058 63.100 0.040 0.000 0.760 283 P CB 0.454 32.164 31.700 0.016 0.000 0.773 284 G N 1.705 110.513 108.800 0.013 0.000 2.232 284 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.226 284 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.226 284 G C -0.001 174.886 174.900 -0.022 0.000 0.996 284 G CA -0.351 44.748 45.100 -0.002 0.000 0.626 284 G HN 0.521 nan 8.290 nan 0.000 0.509 285 E N 1.412 121.606 120.200 -0.010 0.000 2.222 285 E HA 0.515 4.863 4.350 -0.002 0.000 0.267 285 E C -2.641 173.677 176.600 -0.471 0.000 0.963 285 E CA -2.007 54.342 56.400 -0.085 0.000 0.837 285 E CB 1.841 31.643 29.700 0.169 0.000 1.183 285 E HN 0.228 nan 8.360 nan 0.000 0.403 286 P HA 0.083 nan 4.420 nan 0.000 0.282 286 P C 0.084 177.276 177.300 -0.180 0.000 1.262 286 P CA -0.155 62.632 63.100 -0.522 0.000 0.773 286 P CB 0.553 31.870 31.700 -0.638 0.000 0.879 287 N N 2.513 121.186 118.700 -0.045 0.000 2.254 287 N HA -0.081 4.658 4.740 -0.002 0.000 0.190 287 N C 0.392 175.917 175.510 0.025 0.000 1.107 287 N CA -0.101 52.942 53.050 -0.011 0.000 0.869 287 N CB -0.888 37.602 38.487 0.005 0.000 0.983 287 N HN 0.242 nan 8.380 nan 0.000 0.487 288 N N 0.470 119.210 118.700 0.066 0.000 2.714 288 N HA -0.200 4.538 4.740 -0.002 0.000 0.253 288 N C -0.663 174.874 175.510 0.045 0.000 1.024 288 N CA 0.720 53.817 53.050 0.079 0.000 0.726 288 N CB -1.547 36.985 38.487 0.075 0.000 0.908 288 N HN 0.617 nan 8.380 nan 0.000 0.542 289 A N 0.501 123.349 122.820 0.047 0.000 2.546 289 A HA 0.476 4.795 4.320 -0.002 0.000 0.243 289 A C 1.789 179.384 177.584 0.019 0.000 1.063 289 A CA 0.831 52.889 52.037 0.034 0.000 0.757 289 A CB -0.391 18.636 19.000 0.045 0.000 0.991 289 A HN 1.664 nan 8.150 nan 0.000 0.503 290 G N 2.149 110.958 108.800 0.015 0.000 2.212 290 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.267 290 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.267 290 G C 0.561 175.462 174.900 0.001 0.000 1.002 290 G CA 0.997 46.102 45.100 0.008 0.000 0.729 290 G HN 2.042 nan 8.290 nan 0.000 0.517 291 N N -0.615 118.090 118.700 0.007 0.000 2.708 291 N HA -0.228 4.511 4.740 -0.002 0.000 0.249 291 N C 0.206 175.711 175.510 -0.010 0.000 1.097 291 N CA 1.469 54.533 53.050 0.024 0.000 0.710 291 N CB -1.200 37.306 38.487 0.032 0.000 1.032 291 N HN 0.903 nan 8.380 nan 0.000 0.551 292 N N -0.009 118.607 118.700 -0.141 0.000 2.545 292 N HA 0.053 4.792 4.740 -0.002 0.000 0.283 292 N C -1.419 173.761 175.510 -0.550 0.000 1.596 292 N CA -0.127 52.693 53.050 -0.383 0.000 0.862 292 N CB 0.380 38.777 38.487 -0.149 0.000 1.422 292 N HN 0.260 nan 8.380 nan 0.000 0.489 293 E N 0.881 120.786 120.200 -0.492 0.000 2.376 293 E HA 0.175 4.524 4.350 -0.002 0.000 0.236 293 E C -0.576 176.015 176.600 -0.015 0.000 0.962 293 E CA -0.494 55.816 56.400 -0.149 0.000 0.768 293 E CB 0.577 30.333 29.700 0.092 0.000 1.236 293 E HN 0.329 nan 8.360 nan 0.000 0.431 294 H N -0.257 118.836 119.070 0.038 0.000 2.672 294 H HA 0.238 4.793 4.556 -0.002 0.000 0.277 294 H C 0.082 175.291 175.328 -0.199 0.000 1.074 294 H CA -0.433 55.501 56.048 -0.189 0.000 1.173 294 H CB 0.262 29.864 29.762 -0.266 0.000 1.558 294 H HN 0.287 nan 8.280 nan 0.000 0.539 295 c N -0.134 118.551 118.600 0.141 0.000 2.971 295 c HA 0.842 5.410 4.570 -0.002 0.000 0.310 295 c C 0.956 175.313 174.090 0.445 0.000 1.285 295 c CA -0.791 55.531 56.329 -0.012 0.000 1.593 295 c CB 1.929 44.001 42.510 -0.731 0.000 2.076 295 c HN 0.570 nan 8.230 nan 0.000 0.472 296 G N 1.353 110.373 108.800 0.367 0.000 2.524 296 G HA2 0.691 4.650 3.960 -0.002 0.000 0.310 296 G HA3 0.691 4.650 3.960 -0.002 0.000 0.310 296 G C -1.380 173.761 174.900 0.402 0.000 1.279 296 G CA -0.393 44.852 45.100 0.242 0.000 0.974 296 G HN 0.906 nan 8.290 nan 0.000 0.484 297 N N -0.273 118.535 118.700 0.179 0.000 2.380 297 N HA 0.562 5.300 4.740 -0.002 0.000 0.290 297 N C -0.970 174.538 175.510 -0.004 0.000 1.236 297 N CA -1.016 52.068 53.050 0.057 0.000 0.780 297 N CB 1.581 39.852 38.487 -0.361 0.000 1.438 297 N HN 0.362 nan 8.380 nan 0.000 0.491 298 I N 0.557 121.154 120.570 0.044 0.000 2.371 298 I HA 0.192 4.361 4.170 -0.002 0.000 0.290 298 I C 1.189 177.329 176.117 0.038 0.000 1.028 298 I CA -0.169 61.210 61.300 0.131 0.000 1.345 298 I CB 1.181 39.285 38.000 0.173 0.000 1.407 298 I HN 0.798 nan 8.210 nan 0.000 0.501 299 K N 5.376 125.798 120.400 0.036 0.000 2.418 299 K HA 0.366 4.685 4.320 -0.002 0.000 0.208 299 K C 0.471 177.065 176.600 -0.010 0.000 1.261 299 K CA 0.014 56.282 56.287 -0.033 0.000 0.874 299 K CB 0.549 33.017 32.500 -0.054 0.000 1.451 299 K HN 0.609 nan 8.250 nan 0.000 0.466 300 A N 2.584 125.395 122.820 -0.015 0.000 2.309 300 A HA 0.438 4.757 4.320 -0.002 0.000 0.298 300 A C -2.483 175.017 177.584 -0.140 0.000 1.165 300 A CA -1.577 50.422 52.037 -0.063 0.000 0.821 300 A CB 0.422 19.377 19.000 -0.074 0.000 1.102 300 A HN 0.202 nan 8.150 nan 0.000 0.500 301 P HA 0.212 nan 4.420 nan 0.000 0.237 301 P C -0.514 176.366 177.300 -0.700 0.000 1.788 301 P CA 0.423 63.384 63.100 -0.233 0.000 1.061 301 P CB 0.157 31.868 31.700 0.018 0.000 1.967 302 S N 0.928 115.953 115.700 -1.126 0.000 2.588 302 S HA 0.320 4.789 4.470 -0.002 0.000 0.269 302 S C 0.765 174.860 174.600 -0.842 0.000 1.157 302 S CA -0.708 56.938 58.200 -0.923 0.000 0.824 302 S CB 0.630 63.606 63.200 -0.374 0.000 1.126 302 S HN 0.072 nan 8.310 nan 0.000 0.464 303 L N 1.335 122.341 121.223 -0.362 0.000 2.127 303 L HA -0.042 4.297 4.340 -0.002 0.000 0.211 303 L C 0.967 177.788 176.870 -0.083 0.000 1.089 303 L CA 1.251 56.063 54.840 -0.047 0.000 0.757 303 L CB -0.231 41.884 42.059 0.093 0.000 0.899 303 L HN 0.693 nan 8.230 nan 0.000 0.434 304 Q N -0.529 119.188 119.800 -0.138 0.000 2.664 304 Q HA 0.203 4.541 4.340 -0.002 0.000 0.223 304 Q C 0.623 176.545 176.000 -0.131 0.000 1.298 304 Q CA 0.069 55.800 55.803 -0.120 0.000 0.965 304 Q CB 0.814 29.509 28.738 -0.072 0.000 1.510 304 Q HN 0.302 nan 8.270 nan 0.000 0.567 305 A N 1.893 124.612 122.820 -0.167 0.000 2.138 305 A HA 0.122 4.441 4.320 -0.002 0.000 0.203 305 A C -0.303 177.359 177.584 0.131 0.000 1.286 305 A CA -0.261 51.742 52.037 -0.058 0.000 0.929 305 A CB 0.495 19.475 19.000 -0.033 0.000 0.975 305 A HN 0.506 nan 8.150 nan 0.000 0.480 306 W N 0.701 121.963 121.300 -0.064 0.000 2.218 306 W HA 0.590 5.248 4.660 -0.003 0.000 0.326 306 W C 0.050 176.628 176.519 0.099 0.000 1.276 306 W CA -0.984 56.282 57.345 -0.132 0.000 1.210 306 W CB -0.087 29.006 29.460 -0.611 0.000 1.143 306 W HN 0.297 nan 8.180 nan 0.000 0.563 307 N N 1.818 120.709 118.700 0.317 0.000 2.225 307 N HA 0.169 4.908 4.740 -0.002 0.000 0.298 307 N C -1.477 174.224 175.510 0.318 0.000 1.076 307 N CA -0.538 52.705 53.050 0.321 0.000 0.792 307 N CB 1.334 39.906 38.487 0.142 0.000 1.498 307 N HN 0.319 nan 8.380 nan 0.000 0.474 308 D N 1.657 122.274 120.400 0.362 0.000 2.264 308 D HA 0.578 5.217 4.640 -0.002 0.000 0.250 308 D C -0.811 175.665 176.300 0.294 0.000 1.113 308 D CA -0.508 53.702 54.000 0.349 0.000 0.871 308 D CB 1.388 42.450 40.800 0.436 0.000 1.167 308 D HN 0.546 nan 8.370 nan 0.000 0.447 309 A N 2.685 125.728 122.820 0.372 0.000 2.566 309 A HA 0.681 5.000 4.320 -0.002 0.000 0.292 309 A C -2.942 174.899 177.584 0.427 0.000 1.112 309 A CA -1.711 50.539 52.037 0.356 0.000 0.707 309 A CB 1.381 20.580 19.000 0.332 0.000 1.302 309 A HN 0.412 nan 8.150 nan 0.000 0.409 310 P HA 0.213 nan 4.420 nan 0.000 0.271 310 P C 0.555 178.087 177.300 0.386 0.000 1.220 310 P CA -0.209 63.024 63.100 0.221 0.000 0.768 310 P CB 0.402 32.187 31.700 0.143 0.000 0.848 311 c N 1.539 120.235 118.600 0.159 0.000 2.410 311 c HA -0.108 4.461 4.570 -0.002 0.000 0.281 311 c C 1.692 175.893 174.090 0.186 0.000 1.318 311 c CA 1.025 57.379 56.329 0.040 0.000 1.776 311 c CB -1.260 41.190 42.510 -0.100 0.000 1.942 311 c HN 0.607 nan 8.230 nan 0.000 0.508 312 D N 0.245 120.764 120.400 0.197 0.000 2.340 312 D HA 0.039 4.678 4.640 -0.002 0.000 0.220 312 D C 0.801 177.226 176.300 0.208 0.000 1.039 312 D CA 0.422 54.529 54.000 0.178 0.000 0.866 312 D CB -0.025 40.837 40.800 0.104 0.000 0.913 312 D HN 0.556 nan 8.370 nan 0.000 0.523 313 K N 1.233 121.821 120.400 0.313 0.000 2.202 313 K HA 0.145 4.464 4.320 -0.002 0.000 0.264 313 K C 0.061 176.750 176.600 0.147 0.000 1.010 313 K CA -0.171 56.192 56.287 0.127 0.000 0.940 313 K CB 0.745 33.263 32.500 0.029 0.000 0.983 313 K HN -0.070 nan 8.250 nan 0.000 0.475 314 T N 0.335 114.776 114.554 -0.188 0.000 2.795 314 T HA 0.572 4.920 4.350 -0.002 0.000 0.282 314 T C -0.550 173.859 174.700 -0.485 0.000 0.980 314 T CA -0.669 61.387 62.100 -0.074 0.000 1.012 314 T CB 0.242 69.095 68.868 -0.025 0.000 0.936 314 T HN 0.283 nan 8.240 nan 0.000 0.457 315 F N 0.662 120.647 119.950 0.059 0.000 2.626 315 F HA 0.530 5.056 4.527 -0.002 0.000 0.311 315 F C 0.121 175.926 175.800 0.007 0.000 1.088 315 F CA -1.599 56.282 58.000 -0.200 0.000 0.949 315 F CB 1.474 40.060 39.000 -0.691 0.000 1.322 315 F HN 0.501 nan 8.300 nan 0.000 0.461 316 L N 1.703 122.952 121.223 0.043 0.000 2.483 316 L HA 0.182 4.521 4.340 -0.002 0.000 0.277 316 L C -0.537 176.466 176.870 0.222 0.000 1.248 316 L CA 0.343 55.142 54.840 -0.069 0.000 0.825 316 L CB 0.026 41.720 42.059 -0.608 0.000 1.096 316 L HN 0.624 nan 8.230 nan 0.000 0.512 317 F N -0.888 119.208 119.950 0.244 0.000 2.662 317 F HA 0.745 5.270 4.527 -0.003 0.000 0.312 317 F C -1.033 174.879 175.800 0.187 0.000 1.113 317 F CA -1.240 56.944 58.000 0.307 0.000 0.951 317 F CB 1.155 40.308 39.000 0.255 0.000 1.344 317 F HN 0.044 nan 8.300 nan 0.000 0.462 318 I N 2.277 122.969 120.570 0.203 0.000 2.418 318 I HA 0.423 4.592 4.170 -0.002 0.000 0.287 318 I C -0.926 175.249 176.117 0.096 0.000 1.008 318 I CA -0.593 60.609 61.300 -0.164 0.000 1.104 318 I CB 1.590 39.275 38.000 -0.525 0.000 1.264 318 I HN 0.701 nan 8.210 nan 0.000 0.438 319 c N 4.978 123.660 118.600 0.137 0.000 2.405 319 c HA 0.491 5.059 4.570 -0.002 0.000 0.365 319 c C 0.289 174.517 174.090 0.230 0.000 1.233 319 c CA -0.593 55.883 56.329 0.245 0.000 2.230 319 c CB 0.998 43.710 42.510 0.337 0.000 2.443 319 c HN 0.692 nan 8.230 nan 0.000 0.556 320 K N 2.062 122.590 120.400 0.213 0.000 2.397 320 K HA 0.587 4.906 4.320 -0.002 0.000 0.253 320 K C -0.905 175.775 176.600 0.133 0.000 0.932 320 K CA -0.431 55.871 56.287 0.025 0.000 0.795 320 K CB 1.027 33.433 32.500 -0.157 0.000 1.159 320 K HN 0.819 nan 8.250 nan 0.000 0.424 321 R N 5.074 125.653 120.500 0.131 0.000 2.502 321 R HA 0.421 4.760 4.340 -0.002 0.000 0.300 321 R C -2.729 173.620 176.300 0.081 0.000 0.984 321 R CA -1.909 54.233 56.100 0.071 0.000 0.882 321 R CB 1.724 31.953 30.300 -0.118 0.000 1.180 321 R HN 0.398 nan 8.270 nan 0.000 0.444 322 P HA -0.035 nan 4.420 nan 0.000 0.271 322 P C -1.545 175.872 177.300 0.195 0.000 1.216 322 P CA -0.061 63.091 63.100 0.086 0.000 0.776 322 P CB 0.274 31.996 31.700 0.038 0.000 0.881 323 Y N 3.601 123.976 120.300 0.125 0.000 2.327 323 Y HA 0.397 4.944 4.550 -0.004 0.000 0.336 323 Y C -0.768 175.182 175.900 0.083 0.000 1.035 323 Y CA -0.665 57.541 58.100 0.176 0.000 1.165 323 Y CB 0.663 39.263 38.460 0.234 0.000 1.181 323 Y HN 0.045 nan 8.280 nan 0.000 0.494 324 V N 9.091 128.679 119.914 -0.544 0.000 2.305 324 V HA 0.330 4.449 4.120 -0.002 0.000 0.275 324 V C -1.792 173.891 176.094 -0.685 0.000 1.020 324 V CA -1.545 60.464 62.300 -0.486 0.000 0.811 324 V CB 0.287 31.977 31.823 -0.221 0.000 1.031 324 V HN 0.772 nan 8.190 nan 0.000 0.439 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.836 63.100 -0.441 0.000 0.800 325 P CB 0.000 31.580 31.700 -0.200 0.000 0.726