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 1hcf_1_X DATA FIRST_RESID 283 DATA SEQUENCE SHMAPTITFL ESPTSDHHWc IPFTVKGNPK PALQWFYNGA ILNESKYICT DATA SEQUENCE KIHVTNHTEY HGcLQLDNPT HMNNGDYTLI AKNEYGKDEK QISAHFMGWP DATA SEQUENCE G 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 283 S HA 0.000 nan 4.470 nan 0.000 0.327 283 S C 0.000 174.261 174.600 -0.565 0.000 1.055 283 S CA 0.000 58.055 58.200 -0.242 0.000 1.107 283 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 284 H N 0.880 119.887 119.070 -0.105 0.000 2.727 284 H HA 0.658 5.240 4.556 0.044 0.000 0.330 284 H C -1.237 173.941 175.328 -0.250 0.000 0.986 284 H CA -0.075 55.819 56.048 -0.257 0.000 1.251 284 H CB 1.008 30.449 29.762 -0.536 0.000 1.493 284 H HN 0.281 nan 8.280 nan 0.000 0.515 285 M N 2.022 121.591 119.600 -0.052 0.000 2.267 285 M HA 0.465 4.972 4.480 0.044 0.000 0.289 285 M C -0.122 176.242 176.300 0.105 0.000 1.043 285 M CA -0.792 54.508 55.300 -0.001 0.000 0.928 285 M CB 2.672 35.275 32.600 0.004 0.000 1.613 285 M HN 0.561 nan 8.290 nan 0.000 0.450 286 A N 3.822 126.696 122.820 0.090 0.000 2.332 286 A HA 0.728 5.074 4.320 0.044 0.000 0.258 286 A C -2.561 175.066 177.584 0.072 0.000 1.087 286 A CA -1.194 50.924 52.037 0.134 0.000 0.802 286 A CB -0.398 18.663 19.000 0.102 0.000 1.042 286 A HN 0.438 nan 8.150 nan 0.000 0.489 287 P HA 0.254 nan 4.420 nan 0.000 0.268 287 P C -0.525 176.783 177.300 0.014 0.000 1.208 287 P CA 0.458 63.567 63.100 0.015 0.000 0.777 287 P CB 0.641 32.326 31.700 -0.024 0.000 0.875 288 T N -0.412 114.154 114.554 0.021 0.000 3.237 288 T HA 0.523 4.900 4.350 0.044 0.000 0.319 288 T C -0.394 174.333 174.700 0.046 0.000 1.037 288 T CA -0.557 61.560 62.100 0.029 0.000 1.048 288 T CB 0.283 69.177 68.868 0.044 0.000 1.081 288 T HN 0.112 nan 8.240 nan 0.000 0.455 289 I N 3.859 124.449 120.570 0.032 0.000 2.282 289 I HA 0.215 4.411 4.170 0.044 0.000 0.290 289 I C 1.669 177.851 176.117 0.110 0.000 1.090 289 I CA -0.624 60.712 61.300 0.060 0.000 1.231 289 I CB 1.104 39.097 38.000 -0.012 0.000 1.434 289 I HN 0.973 nan 8.210 nan 0.000 0.487 290 T N 2.680 117.339 114.554 0.174 0.000 3.129 290 T HA 0.143 4.519 4.350 0.044 0.000 0.251 290 T C 0.052 174.945 174.700 0.322 0.000 1.117 290 T CA 0.160 62.380 62.100 0.200 0.000 1.034 290 T CB 0.005 68.982 68.868 0.181 0.000 0.968 290 T HN 0.297 nan 8.240 nan 0.000 0.526 291 F N 0.449 120.493 119.950 0.156 0.000 2.639 291 F HA 0.608 5.147 4.527 0.020 0.000 0.326 291 F C -2.400 173.541 175.800 0.235 0.000 1.150 291 F CA -1.726 56.379 58.000 0.176 0.000 1.057 291 F CB 1.782 40.892 39.000 0.185 0.000 1.300 291 F HN 0.037 nan 8.300 nan 0.000 0.486 292 L N 6.268 127.207 121.223 -0.474 0.000 2.580 292 L HA 0.609 4.976 4.340 0.044 0.000 0.266 292 L C -1.624 174.999 176.870 -0.412 0.000 0.955 292 L CA 0.076 54.758 54.840 -0.263 0.000 0.886 292 L CB 1.465 43.523 42.059 -0.002 0.000 1.263 292 L HN 0.623 nan 8.230 nan 0.000 0.406 293 E N 1.714 121.683 120.200 -0.386 0.000 2.431 293 E HA 0.531 4.907 4.350 0.044 0.000 0.268 293 E C -0.746 175.845 176.600 -0.015 0.000 0.953 293 E CA -0.909 55.361 56.400 -0.216 0.000 0.810 293 E CB 1.879 31.423 29.700 -0.260 0.000 1.369 293 E HN 0.522 nan 8.360 nan 0.000 0.440 294 S N 2.453 118.162 115.700 0.016 0.000 2.573 294 S HA 0.157 4.653 4.470 0.044 0.000 0.277 294 S C -2.092 172.562 174.600 0.091 0.000 1.346 294 S CA -0.676 57.550 58.200 0.042 0.000 1.034 294 S CB 0.070 63.295 63.200 0.042 0.000 0.879 294 S HN 0.270 nan 8.310 nan 0.000 0.528 295 P HA 0.146 nan 4.420 nan 0.000 0.271 295 P C -0.687 176.817 177.300 0.340 0.000 1.218 295 P CA -0.289 62.970 63.100 0.265 0.000 0.780 295 P CB 0.363 32.268 31.700 0.342 0.000 0.901 296 T N -1.057 113.652 114.554 0.259 0.000 2.918 296 T HA 0.381 4.757 4.350 0.044 0.000 0.286 296 T C -0.033 174.544 174.700 -0.204 0.000 1.026 296 T CA -0.847 61.284 62.100 0.052 0.000 1.031 296 T CB 1.089 69.964 68.868 0.011 0.000 1.046 296 T HN 0.295 nan 8.240 nan 0.000 0.479 297 S N 1.200 116.523 115.700 -0.629 0.000 2.420 297 S HA 0.399 4.895 4.470 0.044 0.000 0.313 297 S C -0.673 173.609 174.600 -0.529 0.000 1.079 297 S CA -0.611 56.919 58.200 -1.116 0.000 1.104 297 S CB -0.120 62.192 63.200 -1.480 0.000 0.969 297 S HN 0.681 nan 8.310 nan 0.000 0.471 298 D N 2.027 122.196 120.400 -0.385 0.000 2.730 298 D HA 0.149 4.815 4.640 0.044 0.000 0.202 298 D C 0.975 177.169 176.300 -0.176 0.000 1.283 298 D CA -0.315 53.564 54.000 -0.200 0.000 1.159 298 D CB -0.371 40.366 40.800 -0.105 0.000 1.167 298 D HN 0.707 nan 8.370 nan 0.000 0.557 299 H N -0.206 118.738 119.070 -0.210 0.000 2.326 299 H HA -0.030 4.552 4.556 0.043 0.000 0.301 299 H C 0.270 175.420 175.328 -0.296 0.000 1.081 299 H CA 1.758 57.639 56.048 -0.278 0.000 1.334 299 H CB 0.129 29.677 29.762 -0.356 0.000 1.385 299 H HN 0.151 nan 8.280 nan 0.000 0.504 300 H N -2.120 116.865 119.070 -0.141 0.000 2.693 300 H HA 0.145 4.727 4.556 0.043 0.000 0.348 300 H C -0.620 174.666 175.328 -0.069 0.000 1.222 300 H CA -0.948 55.031 56.048 -0.115 0.000 1.270 300 H CB -0.007 29.748 29.762 -0.013 0.000 1.798 300 H HN 0.243 nan 8.280 nan 0.000 0.592 301 W N 0.272 121.604 121.300 0.054 0.000 2.313 301 W HA 0.369 5.051 4.660 0.037 0.000 0.328 301 W C 0.146 176.701 176.519 0.059 0.000 1.197 301 W CA -0.119 57.259 57.345 0.054 0.000 1.235 301 W CB 0.856 30.334 29.460 0.030 0.000 1.158 301 W HN 0.348 nan 8.180 nan 0.000 0.578 302 c N 6.034 124.825 118.600 0.318 0.000 2.381 302 c HA 0.589 5.186 4.570 0.044 0.000 0.328 302 c C -0.345 173.880 174.090 0.225 0.000 1.190 302 c CA -0.935 55.525 56.329 0.218 0.000 1.369 302 c CB -0.851 41.748 42.510 0.148 0.000 2.029 302 c HN 0.582 nan 8.230 nan 0.000 0.448 303 I N 9.025 129.697 120.570 0.169 0.000 2.269 303 I HA 0.277 4.473 4.170 0.044 0.000 0.293 303 I C -1.654 174.641 176.117 0.296 0.000 1.106 303 I CA -1.388 60.013 61.300 0.168 0.000 1.248 303 I CB 0.966 38.970 38.000 0.007 0.000 1.444 303 I HN 0.564 nan 8.210 nan 0.000 0.497 304 P HA 0.207 nan 4.420 nan 0.000 0.272 304 P C -0.973 176.586 177.300 0.432 0.000 1.223 304 P CA 0.262 63.544 63.100 0.303 0.000 0.784 304 P CB 0.932 32.853 31.700 0.369 0.000 0.923 305 F N -2.212 118.010 119.950 0.453 0.000 2.773 305 F HA 0.709 5.260 4.527 0.041 0.000 0.314 305 F C -1.731 174.382 175.800 0.522 0.000 1.160 305 F CA -0.848 57.413 58.000 0.436 0.000 0.920 305 F CB 0.805 39.997 39.000 0.321 0.000 1.323 305 F HN 0.177 nan 8.300 nan 0.000 0.457 306 T N 1.722 116.765 114.554 0.816 0.000 3.032 306 T HA 0.660 5.037 4.350 0.044 0.000 0.312 306 T C -1.679 173.294 174.700 0.455 0.000 1.078 306 T CA -0.620 61.834 62.100 0.589 0.000 1.028 306 T CB 1.879 71.057 68.868 0.516 0.000 1.091 306 T HN 0.677 nan 8.240 nan 0.000 0.457 307 V N 3.404 123.538 119.914 0.367 0.000 2.735 307 V HA 0.593 4.739 4.120 0.044 0.000 0.310 307 V C -0.420 175.812 176.094 0.229 0.000 1.061 307 V CA -0.970 61.470 62.300 0.234 0.000 0.913 307 V CB 2.312 34.224 31.823 0.150 0.000 1.005 307 V HN 0.711 nan 8.190 nan 0.000 0.428 308 K N 1.768 122.260 120.400 0.154 0.000 2.267 308 K HA 0.902 5.248 4.320 0.044 0.000 0.246 308 K C -0.119 176.550 176.600 0.115 0.000 0.954 308 K CA -0.487 55.884 56.287 0.141 0.000 0.824 308 K CB 2.296 34.843 32.500 0.079 0.000 1.167 308 K HN 1.087 nan 8.250 nan 0.000 0.431 309 G N 1.056 109.930 108.800 0.124 0.000 2.358 309 G HA2 0.201 4.187 3.960 0.044 0.000 0.303 309 G HA3 0.201 4.187 3.960 0.044 0.000 0.303 309 G C -2.129 172.826 174.900 0.091 0.000 1.537 309 G CA -0.818 44.332 45.100 0.083 0.000 0.928 309 G HN 0.478 nan 8.290 nan 0.000 0.656 310 N N 0.909 119.653 118.700 0.072 0.000 2.578 310 N HA 0.578 5.344 4.740 0.044 0.000 0.282 310 N C -2.753 172.842 175.510 0.141 0.000 1.119 310 N CA -1.066 52.016 53.050 0.053 0.000 0.948 310 N CB 3.188 41.647 38.487 -0.046 0.000 1.546 310 N HN 0.416 nan 8.380 nan 0.000 0.525 311 P HA 0.048 nan 4.420 nan 0.000 0.271 311 P C -0.542 176.761 177.300 0.005 0.000 1.233 311 P CA -0.259 62.866 63.100 0.042 0.000 0.789 311 P CB 0.767 32.475 31.700 0.014 0.000 0.951 312 K N 2.396 122.785 120.400 -0.017 0.000 2.473 312 K HA 0.009 4.356 4.320 0.044 0.000 0.277 312 K C -1.990 174.474 176.600 -0.226 0.000 1.052 312 K CA -0.765 55.404 56.287 -0.197 0.000 1.114 312 K CB -0.716 31.669 32.500 -0.192 0.000 0.869 312 K HN 0.292 nan 8.250 nan 0.000 0.481 313 P HA 0.023 nan 4.420 nan 0.000 0.272 313 P C -1.383 175.798 177.300 -0.198 0.000 1.223 313 P CA -0.251 62.732 63.100 -0.196 0.000 0.784 313 P CB 1.101 32.694 31.700 -0.178 0.000 0.923 314 A N 3.344 126.081 122.820 -0.138 0.000 2.301 314 A HA 0.496 4.842 4.320 0.044 0.000 0.298 314 A C -0.228 177.280 177.584 -0.128 0.000 1.185 314 A CA -0.509 51.462 52.037 -0.111 0.000 0.830 314 A CB -0.300 18.654 19.000 -0.076 0.000 1.112 314 A HN 0.483 nan 8.150 nan 0.000 0.508 315 L N 1.432 122.580 121.223 -0.125 0.000 2.360 315 L HA 0.726 5.092 4.340 0.044 0.000 0.271 315 L C 0.046 176.843 176.870 -0.123 0.000 1.057 315 L CA -0.711 54.015 54.840 -0.190 0.000 0.803 315 L CB 1.458 43.384 42.059 -0.222 0.000 1.207 315 L HN 0.827 nan 8.230 nan 0.000 0.445 316 Q N 0.859 120.534 119.800 -0.209 0.000 2.386 316 Q HA 0.437 4.803 4.340 0.044 0.000 0.274 316 Q C -2.224 173.719 176.000 -0.096 0.000 1.011 316 Q CA -0.406 55.377 55.803 -0.033 0.000 0.867 316 Q CB 1.657 30.437 28.738 0.071 0.000 1.409 316 Q HN 0.409 nan 8.270 nan 0.000 0.395 317 W N 2.957 124.332 121.300 0.124 0.000 2.706 317 W HA 0.761 5.444 4.660 0.038 0.000 0.346 317 W C -0.992 175.647 176.519 0.201 0.000 1.071 317 W CA -0.421 57.045 57.345 0.202 0.000 1.206 317 W CB 1.441 31.003 29.460 0.171 0.000 1.413 317 W HN 0.483 nan 8.180 nan 0.000 0.542 318 F N 2.166 122.311 119.950 0.326 0.000 2.529 318 F HA 0.302 4.855 4.527 0.043 0.000 0.320 318 F C -0.830 175.070 175.800 0.168 0.000 1.118 318 F CA -1.401 56.708 58.000 0.182 0.000 0.915 318 F CB 1.200 40.246 39.000 0.076 0.000 1.161 318 F HN 0.153 nan 8.300 nan 0.000 0.445 319 Y N 4.057 124.362 120.300 0.008 0.000 2.352 319 Y HA 0.374 4.949 4.550 0.042 0.000 0.339 319 Y C 0.302 176.127 175.900 -0.124 0.000 0.992 319 Y CA -1.417 56.541 58.100 -0.237 0.000 1.100 319 Y CB 0.836 39.108 38.460 -0.312 0.000 1.192 319 Y HN 0.642 nan 8.280 nan 0.000 0.458 320 N N 4.605 122.856 118.700 -0.748 0.000 2.689 320 N HA -0.229 4.537 4.740 0.044 0.000 0.263 320 N C 1.051 176.443 175.510 -0.195 0.000 0.987 320 N CA 1.688 54.423 53.050 -0.525 0.000 0.782 320 N CB -0.988 37.065 38.487 -0.723 0.000 0.903 320 N HN 1.281 nan 8.380 nan 0.000 0.547 321 G N -1.711 107.062 108.800 -0.045 0.000 2.550 321 G HA2 -0.290 3.696 3.960 0.044 0.000 0.233 321 G HA3 -0.290 3.696 3.960 0.044 0.000 0.233 321 G C 0.326 175.354 174.900 0.212 0.000 1.170 321 G CA 0.932 46.073 45.100 0.069 0.000 0.693 321 G HN 1.206 nan 8.290 nan 0.000 0.512 322 A N 0.506 123.386 122.820 0.100 0.000 2.302 322 A HA 0.727 5.073 4.320 0.044 0.000 0.285 322 A C 0.560 178.063 177.584 -0.134 0.000 1.105 322 A CA 0.107 52.175 52.037 0.051 0.000 0.816 322 A CB 0.586 19.590 19.000 0.005 0.000 1.067 322 A HN 1.517 nan 8.150 nan 0.000 0.489 323 I N 1.537 121.820 120.570 -0.478 0.000 2.618 323 I HA 0.183 4.379 4.170 0.044 0.000 0.284 323 I C -0.481 175.428 176.117 -0.346 0.000 1.146 323 I CA -0.387 60.369 61.300 -0.907 0.000 1.425 323 I CB 0.460 37.979 38.000 -0.802 0.000 1.383 323 I HN 0.602 nan 8.210 nan 0.000 0.562 324 L N 9.016 130.104 121.223 -0.226 0.000 2.283 324 L HA 0.304 4.670 4.340 0.044 0.000 0.287 324 L C -0.406 176.440 176.870 -0.039 0.000 1.073 324 L CA 0.035 54.852 54.840 -0.037 0.000 0.822 324 L CB 0.064 42.185 42.059 0.104 0.000 1.186 324 L HN 0.551 nan 8.230 nan 0.000 0.436 325 N N 5.405 124.076 118.700 -0.048 0.000 2.402 325 N HA 0.110 4.876 4.740 0.044 0.000 0.252 325 N C -0.468 175.029 175.510 -0.022 0.000 1.118 325 N CA -0.142 52.887 53.050 -0.035 0.000 0.945 325 N CB 0.639 39.104 38.487 -0.038 0.000 1.147 325 N HN 0.666 nan 8.380 nan 0.000 0.495 326 E N 0.767 120.963 120.200 -0.006 0.000 2.404 326 E HA 0.146 4.523 4.350 0.044 0.000 0.261 326 E C 0.252 176.837 176.600 -0.026 0.000 1.074 326 E CA 0.112 56.503 56.400 -0.014 0.000 0.917 326 E CB 0.705 30.412 29.700 0.011 0.000 0.965 326 E HN 0.643 nan 8.360 nan 0.000 0.433 327 S N 0.206 115.881 115.700 -0.042 0.000 2.819 327 S HA 0.234 4.730 4.470 0.044 0.000 0.299 327 S C 0.333 174.847 174.600 -0.143 0.000 1.192 327 S CA -0.931 57.232 58.200 -0.062 0.000 0.847 327 S CB 0.943 64.146 63.200 0.004 0.000 1.224 327 S HN 0.597 nan 8.310 nan 0.000 0.537 328 K N -0.459 119.768 120.400 -0.288 0.000 2.555 328 K HA 0.112 4.459 4.320 0.044 0.000 0.193 328 K C 0.575 176.853 176.600 -0.536 0.000 1.032 328 K CA 0.983 57.018 56.287 -0.420 0.000 1.004 328 K CB -0.607 31.576 32.500 -0.529 0.000 0.804 328 K HN 0.659 nan 8.250 nan 0.000 0.496 329 Y N 0.589 120.816 120.300 -0.122 0.000 2.507 329 Y HA 0.366 4.942 4.550 0.043 0.000 0.263 329 Y C 0.514 176.292 175.900 -0.204 0.000 1.093 329 Y CA -0.616 57.384 58.100 -0.167 0.000 1.285 329 Y CB 0.893 39.262 38.460 -0.151 0.000 1.115 329 Y HN -0.081 nan 8.280 nan 0.000 0.533 330 I N 1.293 121.828 120.570 -0.058 0.000 2.531 330 I HA 0.321 4.517 4.170 0.044 0.000 0.283 330 I C -1.158 174.893 176.117 -0.111 0.000 1.083 330 I CA -0.701 60.525 61.300 -0.124 0.000 1.071 330 I CB 1.378 39.296 38.000 -0.137 0.000 1.210 330 I HN 0.047 nan 8.210 nan 0.000 0.450 331 C N 1.200 120.434 119.300 -0.111 0.000 3.288 331 C HA 0.708 5.194 4.460 0.044 0.000 0.318 331 C C 0.042 175.031 174.990 -0.003 0.000 1.356 331 C CA -0.602 58.386 59.018 -0.051 0.000 1.359 331 C CB 1.530 29.245 27.740 -0.041 0.000 1.688 331 C HN 0.644 nan 8.230 nan 0.000 0.467 332 T N 3.172 117.789 114.554 0.105 0.000 2.780 332 T HA 0.495 4.871 4.350 0.044 0.000 0.294 332 T C -0.289 174.519 174.700 0.180 0.000 0.949 332 T CA -0.039 62.219 62.100 0.263 0.000 1.074 332 T CB 0.285 69.397 68.868 0.406 0.000 0.910 332 T HN 0.628 nan 8.240 nan 0.000 0.501 333 K N 3.127 123.625 120.400 0.163 0.000 2.397 333 K HA 0.466 4.812 4.320 0.044 0.000 0.253 333 K C -0.849 175.687 176.600 -0.107 0.000 0.932 333 K CA -0.798 55.460 56.287 -0.049 0.000 0.795 333 K CB 2.294 34.651 32.500 -0.240 0.000 1.159 333 K HN 0.405 nan 8.250 nan 0.000 0.424 334 I N 4.160 124.680 120.570 -0.084 0.000 2.307 334 I HA 0.192 4.389 4.170 0.044 0.000 0.289 334 I C 0.972 177.018 176.117 -0.118 0.000 1.021 334 I CA -0.336 60.962 61.300 -0.004 0.000 1.224 334 I CB 0.662 38.758 38.000 0.160 0.000 1.376 334 I HN 0.639 nan 8.210 nan 0.000 0.470 335 H N 4.107 123.224 119.070 0.079 0.000 2.465 335 H HA 0.231 4.813 4.556 0.044 0.000 0.289 335 H C -0.001 175.370 175.328 0.071 0.000 1.022 335 H CA 0.723 56.808 56.048 0.062 0.000 1.340 335 H CB 0.753 30.535 29.762 0.034 0.000 1.437 335 H HN 0.299 nan 8.280 nan 0.000 0.539 336 V N 0.716 120.754 119.914 0.207 0.000 2.668 336 V HA 0.272 4.418 4.120 0.044 0.000 0.304 336 V C -0.496 175.664 176.094 0.110 0.000 1.071 336 V CA -0.825 61.575 62.300 0.167 0.000 0.894 336 V CB 2.034 33.980 31.823 0.205 0.000 1.008 336 V HN 0.283 nan 8.190 nan 0.000 0.425 337 T N 3.216 117.784 114.554 0.023 0.000 2.815 337 T HA 0.481 4.857 4.350 0.044 0.000 0.289 337 T C -0.156 174.448 174.700 -0.161 0.000 1.000 337 T CA -0.485 61.516 62.100 -0.164 0.000 0.958 337 T CB 1.132 69.936 68.868 -0.105 0.000 0.944 337 T HN 0.532 nan 8.240 nan 0.000 0.442 338 N N 2.005 120.565 118.700 -0.233 0.000 2.525 338 N HA 0.176 4.942 4.740 0.044 0.000 0.270 338 N C 1.066 176.517 175.510 -0.097 0.000 1.324 338 N CA -0.179 52.810 53.050 -0.102 0.000 0.849 338 N CB -0.359 38.110 38.487 -0.030 0.000 1.130 338 N HN 0.808 nan 8.380 nan 0.000 0.417 339 H N 0.487 119.459 119.070 -0.164 0.000 2.281 339 H HA 0.048 4.630 4.556 0.043 0.000 0.310 339 H C 1.300 176.518 175.328 -0.183 0.000 1.052 339 H CA 2.930 58.901 56.048 -0.128 0.000 1.331 339 H CB -0.681 29.040 29.762 -0.069 0.000 1.419 339 H HN 0.503 nan 8.280 nan 0.000 0.518 340 T N -1.918 112.439 114.554 -0.328 0.000 3.085 340 T HA 0.294 4.671 4.350 0.044 0.000 0.264 340 T C 0.140 174.713 174.700 -0.212 0.000 1.019 340 T CA -0.487 61.434 62.100 -0.299 0.000 0.910 340 T CB 0.326 69.008 68.868 -0.311 0.000 1.059 340 T HN 0.269 nan 8.240 nan 0.000 0.542 341 E N 1.124 121.107 120.200 -0.361 0.000 2.197 341 E HA 0.456 4.832 4.350 0.044 0.000 0.281 341 E C -1.540 174.646 176.600 -0.690 0.000 0.995 341 E CA -0.821 55.375 56.400 -0.341 0.000 0.808 341 E CB 1.064 30.610 29.700 -0.257 0.000 1.093 341 E HN 0.404 nan 8.360 nan 0.000 0.394 342 Y N 1.523 121.674 120.300 -0.247 0.000 2.331 342 Y HA 0.273 4.848 4.550 0.042 0.000 0.334 342 Y C -0.093 175.691 175.900 -0.194 0.000 0.960 342 Y CA -0.893 57.116 58.100 -0.152 0.000 1.130 342 Y CB 1.196 39.682 38.460 0.043 0.000 1.164 342 Y HN 0.445 nan 8.280 nan 0.000 0.458 343 H N 1.975 121.141 119.070 0.160 0.000 2.481 343 H HA 0.779 5.362 4.556 0.045 0.000 0.333 343 H C 0.130 175.392 175.328 -0.110 0.000 1.066 343 H CA -0.696 55.366 56.048 0.024 0.000 1.209 343 H CB 1.836 31.603 29.762 0.009 0.000 1.445 343 H HN 0.934 nan 8.280 nan 0.000 0.488 344 G N 0.607 109.117 108.800 -0.483 0.000 2.634 344 G HA2 0.492 4.478 3.960 0.044 0.000 0.309 344 G HA3 0.492 4.478 3.960 0.044 0.000 0.309 344 G C -1.374 173.030 174.900 -0.826 0.000 1.299 344 G CA -0.346 44.423 45.100 -0.552 0.000 0.798 344 G HN 0.697 nan 8.290 nan 0.000 0.490 345 c N -1.239 117.238 118.600 -0.206 0.000 3.236 345 c HA 0.732 5.328 4.570 0.044 0.000 0.312 345 c C -0.918 173.435 174.090 0.439 0.000 1.374 345 c CA -0.660 55.773 56.329 0.174 0.000 1.455 345 c CB 1.381 44.026 42.510 0.226 0.000 1.834 345 c HN 0.801 nan 8.230 nan 0.000 0.460 346 L N 2.494 123.878 121.223 0.269 0.000 2.257 346 L HA 0.457 4.824 4.340 0.044 0.000 0.290 346 L C 0.064 176.897 176.870 -0.061 0.000 1.044 346 L CA 0.438 55.212 54.840 -0.111 0.000 0.810 346 L CB 0.561 42.110 42.059 -0.850 0.000 1.193 346 L HN 0.791 nan 8.230 nan 0.000 0.425 347 Q N 4.230 124.015 119.800 -0.026 0.000 2.267 347 Q HA 0.564 4.931 4.340 0.044 0.000 0.255 347 Q C -1.687 174.242 176.000 -0.119 0.000 0.923 347 Q CA -0.546 55.251 55.803 -0.010 0.000 0.925 347 Q CB 0.994 29.745 28.738 0.022 0.000 1.195 347 Q HN 0.730 nan 8.270 nan 0.000 0.417 348 L N 3.645 124.805 121.223 -0.105 0.000 2.376 348 L HA 0.341 4.707 4.340 0.044 0.000 0.275 348 L C -0.611 176.160 176.870 -0.165 0.000 0.987 348 L CA -0.624 54.093 54.840 -0.205 0.000 0.828 348 L CB 1.802 43.631 42.059 -0.384 0.000 1.249 348 L HN 0.569 nan 8.230 nan 0.000 0.409 349 D N 4.198 124.473 120.400 -0.209 0.000 2.313 349 D HA 0.104 4.771 4.640 0.044 0.000 0.239 349 D C 0.138 176.396 176.300 -0.071 0.000 1.142 349 D CA 0.079 53.995 54.000 -0.139 0.000 0.847 349 D CB 0.556 41.297 40.800 -0.097 0.000 1.082 349 D HN 0.508 nan 8.370 nan 0.000 0.480 350 N N 3.120 121.820 118.700 -0.000 0.000 2.714 350 N HA -0.111 4.655 4.740 0.044 0.000 0.253 350 N C -2.223 173.167 175.510 -0.200 0.000 1.024 350 N CA 0.199 53.218 53.050 -0.052 0.000 0.726 350 N CB -0.458 37.995 38.487 -0.057 0.000 0.908 350 N HN 0.488 nan 8.380 nan 0.000 0.542 351 P HA 0.191 nan 4.420 nan 0.000 0.273 351 P C 0.368 177.411 177.300 -0.428 0.000 1.250 351 P CA 0.156 62.886 63.100 -0.616 0.000 0.793 351 P CB 0.924 31.791 31.700 -1.387 0.000 1.011 352 T N -4.296 110.035 114.554 -0.372 0.000 2.618 352 T HA 0.235 4.611 4.350 0.044 0.000 0.293 352 T C 1.423 175.998 174.700 -0.208 0.000 1.093 352 T CA -0.431 61.543 62.100 -0.210 0.000 1.061 352 T CB 0.208 68.987 68.868 -0.148 0.000 1.498 352 T HN 0.600 nan 8.240 nan 0.000 0.494 353 H N 0.379 119.296 119.070 -0.255 0.000 2.489 353 H HA 0.041 4.623 4.556 0.043 0.000 0.293 353 H C 1.560 176.822 175.328 -0.110 0.000 1.066 353 H CA 1.001 56.850 56.048 -0.330 0.000 1.305 353 H CB -0.546 28.927 29.762 -0.483 0.000 1.386 353 H HN 0.336 nan 8.280 nan 0.000 0.551 354 M N 1.209 120.403 119.600 -0.677 0.000 2.358 354 M HA -0.096 4.410 4.480 0.044 0.000 0.264 354 M C 0.530 176.745 176.300 -0.141 0.000 1.064 354 M CA 0.964 56.031 55.300 -0.389 0.000 1.093 354 M CB -0.804 31.563 32.600 -0.388 0.000 1.401 354 M HN 0.370 nan 8.290 nan 0.000 0.440 355 N N -0.076 118.546 118.700 -0.129 0.000 2.236 355 N HA 0.037 4.804 4.740 0.044 0.000 0.196 355 N C -0.249 175.469 175.510 0.346 0.000 1.114 355 N CA -0.146 52.879 53.050 -0.042 0.000 0.859 355 N CB 0.150 38.507 38.487 -0.217 0.000 0.982 355 N HN 0.190 nan 8.380 nan 0.000 0.493 356 N N 1.101 119.957 118.700 0.259 0.000 2.454 356 N HA 0.365 5.131 4.740 0.044 0.000 0.254 356 N C 0.727 176.475 175.510 0.397 0.000 1.228 356 N CA 0.737 53.934 53.050 0.244 0.000 0.900 356 N CB 0.974 39.490 38.487 0.048 0.000 1.089 356 N HN 0.334 nan 8.380 nan 0.000 0.449 357 G N 0.807 109.824 108.800 0.362 0.000 2.345 357 G HA2 -0.008 3.978 3.960 0.044 0.000 0.285 357 G HA3 -0.008 3.978 3.960 0.044 0.000 0.285 357 G C -1.956 173.042 174.900 0.164 0.000 1.297 357 G CA -0.740 44.468 45.100 0.179 0.000 0.875 357 G HN 0.391 nan 8.290 nan 0.000 0.506 358 D N 0.454 120.802 120.400 -0.087 0.000 2.249 358 D HA 0.561 5.227 4.640 0.044 0.000 0.246 358 D C -0.998 175.278 176.300 -0.040 0.000 1.114 358 D CA 0.428 54.434 54.000 0.009 0.000 0.854 358 D CB 1.080 41.853 40.800 -0.045 0.000 1.132 358 D HN 0.243 nan 8.370 nan 0.000 0.461 359 Y N 0.665 121.103 120.300 0.231 0.000 2.335 359 Y HA 0.302 4.878 4.550 0.044 0.000 0.338 359 Y C 0.585 176.702 175.900 0.363 0.000 0.977 359 Y CA -0.560 57.765 58.100 0.374 0.000 1.114 359 Y CB 1.885 40.589 38.460 0.406 0.000 1.182 359 Y HN 0.034 nan 8.280 nan 0.000 0.463 360 T N 5.234 120.069 114.554 0.469 0.000 2.779 360 T HA 0.406 4.782 4.350 0.044 0.000 0.280 360 T C -1.110 173.648 174.700 0.097 0.000 0.987 360 T CA -0.536 61.705 62.100 0.234 0.000 0.966 360 T CB 0.799 69.727 68.868 0.100 0.000 0.933 360 T HN 0.334 nan 8.240 nan 0.000 0.442 361 L N 4.984 126.061 121.223 -0.244 0.000 2.307 361 L HA 0.675 5.042 4.340 0.044 0.000 0.282 361 L C -1.106 175.491 176.870 -0.455 0.000 1.051 361 L CA -0.490 53.884 54.840 -0.777 0.000 0.804 361 L CB 0.550 41.966 42.059 -1.072 0.000 1.197 361 L HN 0.630 nan 8.230 nan 0.000 0.431 362 I N 5.425 125.729 120.570 -0.444 0.000 2.439 362 I HA 0.547 4.744 4.170 0.044 0.000 0.283 362 I C -0.363 175.595 176.117 -0.265 0.000 1.023 362 I CA -0.596 60.539 61.300 -0.276 0.000 1.100 362 I CB 1.689 39.582 38.000 -0.179 0.000 1.238 362 I HN 0.766 nan 8.210 nan 0.000 0.445 363 A N 6.871 129.557 122.820 -0.224 0.000 2.305 363 A HA 0.789 5.135 4.320 0.044 0.000 0.322 363 A C -0.538 176.972 177.584 -0.123 0.000 1.187 363 A CA -0.480 51.446 52.037 -0.186 0.000 0.825 363 A CB 1.266 20.165 19.000 -0.167 0.000 1.164 363 A HN 0.712 nan 8.150 nan 0.000 0.498 364 K N 1.879 122.215 120.400 -0.108 0.000 2.543 364 K HA 0.422 4.769 4.320 0.044 0.000 0.255 364 K C -1.527 175.028 176.600 -0.075 0.000 0.934 364 K CA -0.507 55.733 56.287 -0.078 0.000 0.810 364 K CB 1.401 33.859 32.500 -0.070 0.000 1.315 364 K HN 0.983 nan 8.250 nan 0.000 0.433 365 N N 0.798 119.461 118.700 -0.061 0.000 3.157 365 N HA 0.068 4.834 4.740 0.044 0.000 0.291 365 N C 0.386 175.821 175.510 -0.125 0.000 1.515 365 N CA -0.601 52.400 53.050 -0.082 0.000 0.807 365 N CB 0.456 38.911 38.487 -0.052 0.000 1.672 365 N HN 0.647 nan 8.380 nan 0.000 0.592 366 E N -0.956 119.100 120.200 -0.240 0.000 2.267 366 E HA -0.231 4.146 4.350 0.044 0.000 0.197 366 E C 0.253 176.609 176.600 -0.406 0.000 0.998 366 E CA 1.330 57.509 56.400 -0.368 0.000 0.830 366 E CB -0.569 28.814 29.700 -0.528 0.000 0.751 366 E HN 0.674 nan 8.360 nan 0.000 0.491 367 Y N 0.478 120.783 120.300 0.008 0.000 2.462 367 Y HA 0.349 4.925 4.550 0.043 0.000 0.261 367 Y C 1.214 177.112 175.900 -0.004 0.000 1.146 367 Y CA -0.049 58.056 58.100 0.010 0.000 1.283 367 Y CB 1.339 39.817 38.460 0.030 0.000 1.090 367 Y HN 0.266 nan 8.280 nan 0.000 0.526 368 G N 0.386 109.235 108.800 0.080 0.000 2.356 368 G HA2 0.311 4.297 3.960 0.044 0.000 0.266 368 G HA3 0.311 4.297 3.960 0.044 0.000 0.266 368 G C -1.755 173.148 174.900 0.005 0.000 1.312 368 G CA -0.684 44.441 45.100 0.042 0.000 0.922 368 G HN 0.082 nan 8.290 nan 0.000 0.480 369 K N -0.737 119.658 120.400 -0.009 0.000 2.615 369 K HA 0.721 5.067 4.320 0.044 0.000 0.291 369 K C -2.335 174.239 176.600 -0.042 0.000 1.017 369 K CA -0.873 55.392 56.287 -0.037 0.000 0.882 369 K CB 2.510 34.976 32.500 -0.057 0.000 1.522 369 K HN 0.688 nan 8.250 nan 0.000 0.412 370 D N -0.487 119.873 120.400 -0.066 0.000 2.661 370 D HA 0.390 5.056 4.640 0.044 0.000 0.228 370 D C -1.653 174.585 176.300 -0.103 0.000 1.183 370 D CA -0.080 53.881 54.000 -0.066 0.000 0.844 370 D CB 2.715 43.487 40.800 -0.046 0.000 1.555 370 D HN 0.417 nan 8.370 nan 0.000 0.453 371 E N 0.849 120.990 120.200 -0.098 0.000 2.308 371 E HA 0.638 5.015 4.350 0.044 0.000 0.275 371 E C -1.149 175.397 176.600 -0.089 0.000 0.890 371 E CA -0.894 55.432 56.400 -0.123 0.000 0.754 371 E CB 2.255 31.873 29.700 -0.137 0.000 1.207 371 E HN 0.392 nan 8.360 nan 0.000 0.426 372 K N 1.047 121.390 120.400 -0.094 0.000 2.508 372 K HA 0.485 4.832 4.320 0.044 0.000 0.260 372 K C -1.271 175.317 176.600 -0.021 0.000 0.949 372 K CA -0.692 55.567 56.287 -0.048 0.000 0.834 372 K CB 2.305 34.782 32.500 -0.039 0.000 1.365 372 K HN 0.460 nan 8.250 nan 0.000 0.437 373 Q N 2.890 122.702 119.800 0.020 0.000 2.423 373 Q HA 0.630 4.996 4.340 0.044 0.000 0.278 373 Q C -1.393 174.668 176.000 0.100 0.000 1.097 373 Q CA -0.915 54.933 55.803 0.075 0.000 0.809 373 Q CB 1.656 30.425 28.738 0.052 0.000 1.391 373 Q HN 0.536 nan 8.270 nan 0.000 0.428 374 I N 0.624 121.295 120.570 0.169 0.000 3.006 374 I HA 0.425 4.622 4.170 0.044 0.000 0.306 374 I C -1.298 174.936 176.117 0.195 0.000 1.250 374 I CA -0.379 61.013 61.300 0.153 0.000 0.996 374 I CB 2.731 40.823 38.000 0.153 0.000 1.261 374 I HN 0.672 nan 8.210 nan 0.000 0.442 375 S N 3.051 118.833 115.700 0.136 0.000 2.501 375 S HA 0.891 5.387 4.470 0.044 0.000 0.301 375 S C -0.534 174.117 174.600 0.085 0.000 1.096 375 S CA -0.527 57.757 58.200 0.140 0.000 1.063 375 S CB 1.702 64.955 63.200 0.089 0.000 1.042 375 S HN 0.687 nan 8.310 nan 0.000 0.494 376 A N 2.320 125.188 122.820 0.080 0.000 2.359 376 A HA 0.636 4.982 4.320 0.044 0.000 0.303 376 A C -1.274 176.099 177.584 -0.352 0.000 1.066 376 A CA -0.549 51.352 52.037 -0.228 0.000 0.730 376 A CB 0.675 19.423 19.000 -0.420 0.000 1.211 376 A HN 0.894 nan 8.150 nan 0.000 0.439 377 H N 1.952 120.681 119.070 -0.569 0.000 2.587 377 H HA 0.630 5.212 4.556 0.043 0.000 0.325 377 H C -0.647 174.216 175.328 -0.775 0.000 1.012 377 H CA -0.531 55.224 56.048 -0.489 0.000 1.213 377 H CB 0.572 30.187 29.762 -0.245 0.000 1.431 377 H HN 0.514 nan 8.280 nan 0.000 0.492 378 F N 3.546 123.035 119.950 -0.768 0.000 2.559 378 F HA 0.233 4.790 4.527 0.049 0.000 0.286 378 F C 0.517 175.910 175.800 -0.678 0.000 1.108 378 F CA 0.245 57.680 58.000 -0.941 0.000 1.436 378 F CB 0.542 38.922 39.000 -1.033 0.000 1.130 378 F HN 0.453 nan 8.300 nan 0.000 0.584 379 M N -1.706 117.476 119.600 -0.696 0.000 2.853 379 M HA 0.563 5.069 4.480 0.044 0.000 0.273 379 M C -0.388 175.474 176.300 -0.731 0.000 1.128 379 M CA -0.988 54.023 55.300 -0.482 0.000 0.814 379 M CB 0.843 33.325 32.600 -0.197 0.000 1.667 379 M HN -0.109 nan 8.290 nan 0.000 0.519 380 G N 0.546 109.122 108.800 -0.374 0.000 2.651 380 G HA2 0.482 4.468 3.960 0.044 0.000 0.260 380 G HA3 0.482 4.468 3.960 0.044 0.000 0.260 380 G C -0.959 173.669 174.900 -0.453 0.000 1.216 380 G CA -0.726 44.114 45.100 -0.433 0.000 0.913 380 G HN 0.702 nan 8.290 nan 0.000 0.535 381 W N -0.725 120.526 121.300 -0.081 0.000 2.415 381 W HA 0.388 5.074 4.660 0.043 0.000 0.355 381 W C -1.764 174.606 176.519 -0.248 0.000 1.161 381 W CA -1.177 55.979 57.345 -0.316 0.000 1.315 381 W CB 0.060 29.418 29.460 -0.170 0.000 1.261 381 W HN 0.318 nan 8.180 nan 0.000 0.636 382 P HA 0.583 nan 4.420 nan 0.000 0.293 382 P C -0.054 177.266 177.300 0.033 0.000 1.298 382 P CA 0.174 63.258 63.100 -0.026 0.000 0.757 382 P CB 0.445 32.111 31.700 -0.057 0.000 1.262 383 G N 0.000 108.813 108.800 0.022 0.000 5.446 383 G HA2 0.000 3.986 3.960 0.044 0.000 0.244 383 G HA3 0.000 3.986 3.960 0.044 0.000 0.244 383 G CA 0.000 45.112 45.100 0.020 0.000 0.502 383 G HN 0.000 nan 8.290 nan 0.000 0.925