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 1pms_1_A DATA FIRST_RESID 431 DATA SEQUENCE SKQLAIKKMN EIQKNIDGWE GKDIGQCCNE FIMEGTLTRV GAKHERHIFL DATA SEQUENCE FDGLMICCKS NHGQPRLPGA SSAEYRLKEK FFMRKVQIND KDDTSEYKHA DATA SEQUENCE FEIILKDGNS VIFSAKSAEE KNNWMAALIS LQYRS 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 431 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 431 S C 0.000 174.601 174.600 0.002 0.000 1.055 431 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 431 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 432 K N 3.639 124.041 120.400 0.003 0.000 3.001 432 K HA 0.144 4.468 4.320 0.007 0.000 0.257 432 K C -0.493 176.115 176.600 0.012 0.000 1.290 432 K CA -0.318 55.973 56.287 0.007 0.000 1.252 432 K CB -0.562 31.941 32.500 0.005 0.000 1.656 432 K HN 0.254 8.505 8.250 0.001 0.000 0.351 433 Q N 0.288 120.095 119.800 0.011 0.000 2.239 433 Q HA 0.004 4.356 4.340 0.020 0.000 0.219 433 Q C 0.406 176.421 176.000 0.026 0.000 0.901 433 Q CA -0.370 55.443 55.803 0.016 0.000 0.949 433 Q CB -0.278 28.463 28.738 0.005 0.000 1.038 433 Q HN -0.184 8.023 8.270 0.008 0.067 0.458 434 L N -2.253 118.988 121.223 0.029 0.000 2.349 434 L HA -0.298 4.059 4.340 0.029 0.000 0.220 434 L C 0.604 177.509 176.870 0.058 0.000 1.130 434 L CA 2.066 56.928 54.840 0.036 0.000 0.791 434 L CB -1.079 41.000 42.059 0.032 0.000 0.918 434 L HN -0.112 8.016 8.230 0.025 0.117 0.444 435 A N -2.274 120.593 122.820 0.078 0.000 1.997 435 A HA -0.053 4.351 4.320 0.140 0.000 0.212 435 A C 1.073 178.710 177.584 0.089 0.000 1.178 435 A CA 2.423 54.539 52.037 0.132 0.000 0.698 435 A CB 0.088 19.225 19.000 0.229 0.000 0.842 435 A HN -0.279 7.858 8.150 0.067 0.053 0.458 436 I N -3.660 116.940 120.570 0.050 0.000 3.428 436 I HA -0.210 3.952 4.170 -0.014 0.000 0.286 436 I C 0.875 176.999 176.117 0.012 0.000 1.287 436 I CA 1.828 63.133 61.300 0.008 0.000 1.396 436 I CB -0.230 37.763 38.000 -0.011 0.000 1.062 436 I HN -0.425 7.715 8.210 0.050 0.100 0.471 437 K N 0.500 120.915 120.400 0.025 0.000 2.361 437 K HA -0.154 4.172 4.320 0.010 0.000 0.196 437 K C 0.989 177.608 176.600 0.032 0.000 1.039 437 K CA 2.343 58.642 56.287 0.020 0.000 1.001 437 K CB -0.262 32.249 32.500 0.017 0.000 0.795 437 K HN 0.018 8.128 8.250 0.034 0.161 0.495 438 K N -0.497 119.934 120.400 0.052 0.000 2.057 438 K HA -0.263 4.086 4.320 0.049 0.000 0.206 438 K C 2.175 178.832 176.600 0.096 0.000 1.050 438 K CA 3.011 59.340 56.287 0.070 0.000 0.935 438 K CB -0.204 32.355 32.500 0.098 0.000 0.715 438 K HN -0.865 7.275 8.250 0.056 0.143 0.439 439 M N -4.069 115.600 119.600 0.115 0.000 2.108 439 M HA -0.483 4.203 4.480 0.344 0.000 0.257 439 M C 1.868 178.230 176.300 0.102 0.000 1.071 439 M CA 3.974 59.377 55.300 0.172 0.000 1.093 439 M CB -0.854 31.798 32.600 0.087 0.000 1.345 439 M HN -0.453 7.887 8.290 0.083 0.000 0.403 440 N N -0.442 118.283 118.700 0.043 0.000 2.025 440 N HA -0.373 4.365 4.740 -0.004 0.000 0.194 440 N C 1.952 177.462 175.510 0.000 0.000 1.044 440 N CA 3.635 56.690 53.050 0.008 0.000 0.851 440 N CB -0.231 38.253 38.487 -0.005 0.000 1.036 440 N HN -0.276 8.120 8.380 0.036 0.005 0.422 441 E N -0.616 119.585 120.200 0.002 0.000 2.472 441 E HA -0.221 4.110 4.350 -0.032 0.000 0.200 441 E C 2.621 179.198 176.600 -0.038 0.000 1.046 441 E CA 2.234 58.622 56.400 -0.020 0.000 0.871 441 E CB -0.219 29.472 29.700 -0.014 0.000 0.806 441 E HN -0.789 7.578 8.360 0.011 0.000 0.533 442 I N -0.550 120.019 120.570 -0.001 0.000 3.228 442 I HA -0.160 3.925 4.170 -0.142 0.000 0.279 442 I C 0.682 176.815 176.117 0.027 0.000 1.221 442 I CA 2.116 63.395 61.300 -0.036 0.000 1.458 442 I CB 0.265 38.302 38.000 0.062 0.000 1.105 442 I HN -0.156 7.940 8.210 0.040 0.138 0.445 443 Q N -2.904 116.926 119.800 0.049 0.000 2.392 443 Q HA 0.003 4.421 4.340 0.130 0.000 0.203 443 Q C 0.620 176.561 176.000 -0.100 0.000 0.917 443 Q CA 0.741 56.546 55.803 0.003 0.000 0.939 443 Q CB 0.862 29.554 28.738 -0.077 0.000 1.063 443 Q HN -0.280 7.893 8.270 0.034 0.117 0.516 444 K N -3.093 117.246 120.400 -0.102 0.000 2.511 444 K HA 0.083 4.319 4.320 -0.140 0.000 0.206 444 K C 0.827 177.348 176.600 -0.132 0.000 1.333 444 K CA 0.758 56.974 56.287 -0.118 0.000 0.957 444 K CB 0.507 32.962 32.500 -0.076 0.000 1.172 444 K HN -0.570 7.584 8.250 -0.077 0.050 0.547 445 N N -0.067 118.557 118.700 -0.127 0.000 2.398 445 N HA -0.104 4.583 4.740 -0.089 0.000 0.188 445 N C -0.415 175.004 175.510 -0.152 0.000 1.122 445 N CA 1.218 54.200 53.050 -0.114 0.000 0.866 445 N CB 0.738 39.172 38.487 -0.088 0.000 0.970 445 N HN -0.342 7.862 8.380 -0.115 0.107 0.462 446 I N -4.275 116.140 120.570 -0.258 0.000 4.620 446 I HA -0.018 4.091 4.170 -0.101 0.000 0.347 446 I C -1.954 173.741 176.117 -0.703 0.000 1.302 446 I CA -0.591 60.520 61.300 -0.315 0.000 1.277 446 I CB 0.219 37.958 38.000 -0.436 0.000 1.566 446 I HN -0.590 7.388 8.210 -0.275 0.067 0.547 447 D N -1.373 118.646 120.400 -0.636 0.000 3.632 447 D HA -0.258 4.078 4.640 -0.506 0.000 0.193 447 D C -1.744 174.141 176.300 -0.692 0.000 1.293 447 D CA 2.128 55.637 54.000 -0.818 0.000 1.100 447 D CB -0.550 39.328 40.800 -1.537 0.000 0.619 447 D HN -0.444 7.682 8.370 -0.406 0.000 0.733 448 G N -1.162 107.164 108.800 -0.790 0.000 2.770 448 G HA2 0.139 4.426 3.960 0.428 0.000 0.298 448 G HA3 0.139 4.087 3.960 -0.062 -0.026 0.298 448 G C -2.330 172.568 174.900 -0.004 0.000 1.534 448 G CA 0.180 45.202 45.100 -0.130 0.000 1.046 448 G HN -0.132 7.520 8.290 -1.064 0.000 0.548 449 W N 0.994 122.509 121.300 0.359 0.000 3.019 449 W HA 0.308 5.093 4.660 0.209 0.000 0.412 449 W C -2.328 174.315 176.519 0.207 0.000 1.087 449 W CA -2.782 54.688 57.345 0.208 0.000 1.170 449 W CB 1.518 31.027 29.460 0.082 0.000 1.483 449 W HN -0.869 7.480 8.180 0.281 0.000 0.606 450 E N -2.018 118.436 120.200 0.424 0.000 2.995 450 E HA 0.208 4.935 4.350 0.270 -0.215 0.203 450 E C -0.233 176.373 176.600 0.011 0.000 0.980 450 E CA -0.590 55.932 56.400 0.204 0.000 1.172 450 E CB 0.667 30.437 29.700 0.117 0.000 1.088 450 E HN -0.235 8.344 8.360 0.364 0.000 0.463 451 G N 0.736 109.432 108.800 -0.173 0.000 2.682 451 G HA2 0.062 3.908 3.960 -0.190 0.000 0.200 451 G HA3 0.062 3.809 3.960 -0.356 0.000 0.200 451 G C -0.912 173.704 174.900 -0.473 0.000 1.179 451 G CA 0.016 44.927 45.100 -0.315 0.000 0.718 451 G HN 0.034 8.114 8.290 -0.252 0.059 0.685 452 K N 1.661 121.485 120.400 -0.960 0.000 2.180 452 K HA 0.044 4.072 4.320 -0.487 0.000 0.251 452 K C -1.588 174.822 176.600 -0.316 0.000 1.014 452 K CA 0.031 55.870 56.287 -0.746 0.000 0.913 452 K CB 0.783 32.569 32.500 -1.189 0.000 1.008 452 K HN -0.035 7.277 8.250 -1.564 0.000 0.490 453 D N -2.997 117.305 120.400 -0.163 0.000 2.753 453 D HA 0.118 4.684 4.640 -0.124 0.000 0.224 453 D C -1.024 175.214 176.300 -0.104 0.000 1.213 453 D CA -0.746 53.185 54.000 -0.115 0.000 0.833 453 D CB 1.666 42.400 40.800 -0.110 0.000 1.607 453 D HN -0.170 8.094 8.370 -0.177 0.000 0.463 454 I N -0.166 120.313 120.570 -0.151 0.000 4.139 454 I HA 0.105 4.227 4.170 -0.080 0.000 0.320 454 I C -1.548 174.506 176.117 -0.104 0.000 1.290 454 I CA -0.629 60.600 61.300 -0.118 0.000 1.253 454 I CB 0.885 38.796 38.000 -0.147 0.000 1.122 454 I HN -0.029 8.037 8.210 -0.240 0.000 0.421 455 G N -0.554 108.173 108.800 -0.122 0.000 2.528 455 G HA2 0.076 4.007 3.960 -0.049 0.000 0.289 455 G HA3 0.076 3.999 3.960 -0.062 0.000 0.289 455 G C -0.768 174.111 174.900 -0.036 0.000 1.192 455 G CA -0.709 44.352 45.100 -0.065 0.000 0.921 455 G HN -0.516 7.670 8.290 -0.173 0.000 0.512 456 Q N -0.782 119.014 119.800 -0.008 0.000 2.259 456 Q HA -0.031 4.302 4.340 -0.012 0.000 0.201 456 Q C 0.333 176.341 176.000 0.015 0.000 0.938 456 Q CA 1.586 57.389 55.803 -0.001 0.000 0.872 456 Q CB 0.702 29.445 28.738 0.007 0.000 0.971 456 Q HN 0.194 8.466 8.270 0.003 0.000 0.494 457 C N -5.074 114.247 119.300 0.036 0.000 3.680 457 C HA 0.196 4.684 4.460 0.047 0.000 0.301 457 C C -1.776 173.271 174.990 0.094 0.000 2.566 457 C CA -0.747 58.305 59.018 0.056 0.000 1.614 457 C CB 1.194 28.966 27.740 0.054 0.000 3.388 457 C HN -0.190 8.064 8.230 0.041 0.000 0.384 458 C N -0.233 119.130 119.300 0.105 0.000 3.463 458 C HA 0.344 5.030 4.460 0.214 -0.098 0.283 458 C C -1.709 173.405 174.990 0.207 0.000 2.452 458 C CA -0.835 58.294 59.018 0.185 0.000 1.624 458 C CB 0.654 28.507 27.740 0.189 0.000 3.368 458 C HN -0.022 8.249 8.230 0.067 0.000 0.407 459 N N -0.167 118.592 118.700 0.099 0.000 2.512 459 N HA 0.075 4.636 4.740 -0.298 0.000 0.184 459 N C -1.487 174.003 175.510 -0.034 0.000 1.823 459 N CA 0.509 53.484 53.050 -0.126 0.000 1.376 459 N CB 1.221 39.535 38.487 -0.289 0.000 1.534 459 N HN -0.316 8.267 8.380 0.088 -0.150 0.698 460 E N -2.331 117.772 120.200 -0.162 0.000 2.670 460 E HA -0.409 3.996 4.350 -0.131 -0.133 0.257 460 E C -1.641 175.028 176.600 0.114 0.000 1.186 460 E CA 1.219 57.576 56.400 -0.072 0.000 0.734 460 E CB -1.711 27.974 29.700 -0.025 0.000 1.325 460 E HN 0.376 8.582 8.360 -0.257 0.000 0.426 461 F N -5.786 114.150 119.950 -0.022 0.000 2.350 461 F HA -0.321 4.537 4.527 0.270 -0.169 0.155 461 F C 1.138 176.976 175.800 0.063 0.000 1.043 461 F CA -0.475 57.597 58.000 0.119 0.000 0.794 461 F CB -2.643 36.461 39.000 0.173 0.000 0.678 461 F HN -0.268 8.056 8.300 0.160 0.072 0.816 462 I N -1.237 119.445 120.570 0.188 0.000 2.530 462 I HA -0.313 3.858 4.170 0.003 0.000 0.257 462 I C -0.599 175.405 176.117 -0.187 0.000 1.179 462 I CA 2.259 63.552 61.300 -0.012 0.000 1.440 462 I CB 0.701 38.669 38.000 -0.054 0.000 1.087 462 I HN 0.059 8.420 8.210 0.253 0.000 0.440 463 M N -1.381 118.031 119.600 -0.315 0.000 2.032 463 M HA 0.125 4.311 4.480 -0.489 0.000 0.221 463 M C -1.914 174.132 176.300 -0.423 0.000 0.941 463 M CA -1.309 53.547 55.300 -0.740 0.000 0.895 463 M CB 0.311 31.730 32.600 -1.969 0.000 2.146 463 M HN -0.771 7.385 8.290 -0.149 0.044 0.366 464 E N 3.865 124.092 120.200 0.045 0.000 2.001 464 E HA 0.220 4.825 4.350 0.425 0.000 0.279 464 E C -0.595 176.188 176.600 0.304 0.000 1.045 464 E CA -0.167 56.426 56.400 0.321 0.000 0.833 464 E CB 0.356 30.321 29.700 0.441 0.000 1.077 464 E HN 0.579 8.980 8.360 0.068 0.000 0.397 465 G N 4.386 113.396 108.800 0.350 0.000 3.078 465 G HA2 0.234 4.270 3.960 0.127 0.000 0.131 465 G HA3 0.234 4.375 3.960 0.301 0.000 0.131 465 G C -2.306 172.557 174.900 -0.063 0.000 1.219 465 G CA 0.764 45.987 45.100 0.204 0.000 1.319 465 G HN -0.244 8.306 8.290 0.434 0.000 0.653 466 T N 0.237 114.746 114.554 -0.074 0.000 2.971 466 T HA 0.334 4.407 4.350 -0.461 0.000 0.304 466 T C -1.876 172.578 174.700 -0.411 0.000 1.038 466 T CA -0.632 61.273 62.100 -0.325 0.000 1.007 466 T CB 2.455 71.161 68.868 -0.269 0.000 1.055 466 T HN -0.071 8.234 8.240 0.109 0.000 0.451 467 L N 1.968 122.856 121.223 -0.558 0.000 2.465 467 L HA 0.344 4.462 4.340 -0.370 0.000 0.257 467 L C -2.169 174.528 176.870 -0.289 0.000 0.988 467 L CA -1.116 53.399 54.840 -0.542 0.000 0.827 467 L CB 4.547 45.962 42.059 -1.073 0.000 1.397 467 L HN -0.020 7.896 8.230 -0.523 0.000 0.410 468 T N 0.861 115.337 114.554 -0.129 0.000 2.819 468 T HA 0.275 4.583 4.350 -0.071 0.000 0.271 468 T C -0.895 173.808 174.700 0.004 0.000 0.986 468 T CA -2.311 59.755 62.100 -0.056 0.000 0.989 468 T CB 2.571 71.419 68.868 -0.032 0.000 1.396 468 T HN 0.127 8.183 8.240 -0.088 0.131 0.597 469 R N 2.463 122.971 120.500 0.013 0.000 2.505 469 R HA 0.136 4.691 4.340 0.069 -0.174 0.284 469 R C -1.346 174.959 176.300 0.008 0.000 1.324 469 R CA -1.183 54.934 56.100 0.028 0.000 1.432 469 R CB -0.676 29.631 30.300 0.011 0.000 1.107 469 R HN 0.174 8.454 8.270 0.017 0.000 0.587 470 V N -1.476 118.431 119.914 -0.011 0.000 0.691 470 V HA -0.319 3.751 4.120 -0.084 0.000 0.092 470 V C 0.717 176.772 176.094 -0.066 0.000 0.770 470 V CA 0.373 62.642 62.300 -0.052 0.000 3.097 470 V CB -0.877 30.925 31.823 -0.034 0.000 0.182 470 V HN -0.432 7.690 8.190 0.003 0.070 0.067 471 G N 1.664 110.418 108.800 -0.076 0.000 3.316 471 G HA2 0.058 3.950 3.960 -0.113 0.000 0.255 471 G HA3 0.058 3.953 3.960 -0.109 0.000 0.255 471 G C -1.034 173.790 174.900 -0.127 0.000 0.880 471 G CA -0.622 44.414 45.100 -0.107 0.000 1.956 471 G HN 0.224 8.473 8.290 -0.068 0.000 0.634 472 A N 0.699 123.449 122.820 -0.117 0.000 2.252 472 A HA 0.339 4.545 4.320 -0.189 0.000 0.305 472 A C -0.549 176.866 177.584 -0.280 0.000 1.097 472 A CA -0.859 51.073 52.037 -0.174 0.000 0.849 472 A CB 1.255 20.231 19.000 -0.041 0.000 1.142 472 A HN -0.492 7.542 8.150 -0.087 0.064 0.499 473 K N -2.415 117.670 120.400 -0.525 0.000 2.355 473 K HA 0.039 4.195 4.320 -0.274 0.000 0.198 473 K C -0.508 175.892 176.600 -0.334 0.000 1.039 473 K CA 0.287 56.327 56.287 -0.411 0.000 1.075 473 K CB 0.295 32.565 32.500 -0.383 0.000 0.870 473 K HN 0.280 8.017 8.250 -0.855 0.000 0.540 474 H N -2.717 116.329 119.070 -0.039 0.000 2.448 474 H HA 0.275 4.820 4.556 -0.019 0.000 0.237 474 H C -0.729 174.581 175.328 -0.030 0.000 1.391 474 H CA -3.679 52.354 56.048 -0.025 0.000 1.477 474 H CB -1.195 28.558 29.762 -0.015 0.000 1.520 474 H HN -0.428 7.361 8.280 -0.739 0.048 0.502 475 E N 2.221 122.485 120.200 0.107 0.000 2.435 475 E HA -0.095 4.286 4.350 0.051 0.000 0.254 475 E C -0.468 176.149 176.600 0.028 0.000 1.289 475 E CA 0.171 56.595 56.400 0.041 0.000 0.983 475 E CB 1.185 30.869 29.700 -0.026 0.000 1.010 475 E HN 0.007 8.397 8.360 0.051 0.000 0.509 476 R N -3.445 117.033 120.500 -0.036 0.000 2.799 476 R HA 0.291 4.672 4.340 0.069 0.000 0.270 476 R C -0.927 175.328 176.300 -0.074 0.000 1.010 476 R CA -1.228 54.867 56.100 -0.008 0.000 0.916 476 R CB 3.694 33.975 30.300 -0.032 0.000 1.228 476 R HN -0.519 7.696 8.270 -0.091 0.000 0.469 477 H N 0.299 119.268 119.070 -0.168 0.000 2.929 477 H HA -0.061 4.333 4.556 -0.271 0.000 0.358 477 H C 0.078 175.030 175.328 -0.627 0.000 1.111 477 H CA 2.915 58.770 56.048 -0.320 0.000 1.409 477 H CB 0.659 30.318 29.762 -0.170 0.000 1.373 477 H HN -0.263 8.170 8.280 0.256 0.000 0.610 478 I N -1.676 118.361 120.570 -0.887 0.000 2.969 478 I HA 0.337 4.218 4.170 -0.722 -0.144 0.307 478 I C -1.643 173.884 176.117 -0.983 0.000 1.149 478 I CA -1.459 59.328 61.300 -0.855 0.000 1.008 478 I CB 4.142 41.597 38.000 -0.908 0.000 1.232 478 I HN -0.261 7.445 8.210 -0.839 0.000 0.435 479 F N 0.028 120.122 119.950 0.240 0.000 2.941 479 F HA 0.296 5.012 4.527 0.099 -0.130 0.359 479 F C -1.670 174.121 175.800 -0.014 0.000 1.231 479 F CA -1.372 56.658 58.000 0.051 0.000 1.089 479 F CB 2.111 40.961 39.000 -0.250 0.000 1.407 479 F HN 0.222 8.464 8.300 -0.096 0.000 0.538 480 L N 3.275 124.555 121.223 0.095 0.000 2.281 480 L HA 0.378 4.881 4.340 -0.003 -0.164 0.285 480 L C -1.117 175.971 176.870 0.362 0.000 1.074 480 L CA -0.881 53.970 54.840 0.018 0.000 0.817 480 L CB 1.658 43.514 42.059 -0.338 0.000 1.168 480 L HN 0.058 8.087 8.230 -0.155 0.107 0.434 481 F N 6.437 126.425 119.950 0.064 0.000 2.894 481 F HA 0.285 5.137 4.527 0.281 -0.156 0.310 481 F C 0.044 175.892 175.800 0.081 0.000 1.204 481 F CA -4.196 53.897 58.000 0.155 0.000 1.290 481 F CB -2.120 36.978 39.000 0.162 0.000 1.317 481 F HN 0.230 8.458 8.300 0.071 0.114 0.545 482 D N -3.260 117.263 120.400 0.204 0.000 2.845 482 D HA -0.369 4.293 4.640 0.038 0.000 0.229 482 D C -0.547 175.821 176.300 0.113 0.000 1.170 482 D CA 0.950 55.010 54.000 0.100 0.000 0.717 482 D CB -0.980 39.870 40.800 0.085 0.000 1.073 482 D HN -0.106 8.290 8.370 0.170 0.076 0.424 483 G N -5.664 103.214 108.800 0.130 0.000 3.897 483 G HA2 -0.231 3.959 3.960 0.104 0.000 0.207 483 G HA3 -0.231 3.821 3.960 0.154 0.000 0.207 483 G C -2.173 172.791 174.900 0.106 0.000 0.872 483 G CA 0.201 45.378 45.100 0.128 0.000 0.872 483 G HN -0.178 8.150 8.290 0.135 0.043 0.442 484 L N -0.130 121.136 121.223 0.071 0.000 2.332 484 L HA 0.275 4.522 4.340 -0.155 0.000 0.269 484 L C -2.176 174.526 176.870 -0.280 0.000 1.016 484 L CA -0.914 53.829 54.840 -0.161 0.000 0.809 484 L CB 3.827 45.727 42.059 -0.266 0.000 1.280 484 L HN -1.037 7.173 8.230 0.181 0.128 0.447 485 M N 4.052 123.461 119.600 -0.318 0.000 2.007 485 M HA 0.318 4.676 4.480 -0.205 0.000 0.285 485 M C -2.099 174.050 176.300 -0.253 0.000 0.893 485 M CA -1.602 53.561 55.300 -0.230 0.000 0.925 485 M CB 1.492 34.020 32.600 -0.119 0.000 1.568 485 M HN -0.092 7.997 8.290 -0.335 0.000 0.414 486 I N 2.916 123.279 120.570 -0.346 0.000 2.822 486 I HA 0.775 4.978 4.170 -0.146 -0.120 0.312 486 I C -1.561 174.504 176.117 -0.086 0.000 1.011 486 I CA -3.404 57.779 61.300 -0.195 0.000 1.105 486 I CB 2.130 40.002 38.000 -0.213 0.000 1.291 486 I HN 0.301 8.253 8.210 -0.430 0.000 0.474 487 C N 0.641 119.924 119.300 -0.028 0.000 3.086 487 C HA 0.657 5.131 4.460 -0.232 -0.154 0.311 487 C C -2.377 172.620 174.990 0.011 0.000 1.260 487 C CA -1.321 57.642 59.018 -0.091 0.000 1.426 487 C CB 2.759 30.431 27.740 -0.113 0.000 1.826 487 C HN 0.265 8.496 8.230 0.002 0.000 0.474 488 C N 3.686 122.996 119.300 0.017 0.000 3.090 488 C HA 0.233 4.786 4.460 -0.002 -0.093 0.305 488 C C -2.707 172.302 174.990 0.033 0.000 1.292 488 C CA -1.953 57.096 59.018 0.051 0.000 1.482 488 C CB 2.928 30.777 27.740 0.182 0.000 1.897 488 C HN 0.538 8.628 8.230 -0.059 0.104 0.469 489 K N 1.586 121.992 120.400 0.011 0.000 2.740 489 K HA 0.229 4.614 4.320 0.108 0.000 0.279 489 K C -2.331 174.332 176.600 0.105 0.000 1.038 489 K CA -0.562 55.765 56.287 0.068 0.000 0.887 489 K CB 3.525 36.039 32.500 0.024 0.000 1.411 489 K HN 0.357 8.572 8.250 -0.059 0.000 0.381 490 S N 1.935 117.750 115.700 0.191 0.000 2.552 490 S HA -0.094 4.645 4.470 0.449 0.000 0.289 490 S C 0.562 175.193 174.600 0.051 0.000 1.304 490 S CA 0.549 58.876 58.200 0.210 0.000 1.063 490 S CB 0.016 63.281 63.200 0.108 0.000 0.848 490 S HN 0.251 8.658 8.310 0.162 0.000 0.499 491 N N 3.732 122.420 118.700 -0.021 0.000 2.178 491 N HA -0.125 4.532 4.740 -0.138 0.000 0.189 491 N C 1.367 176.783 175.510 -0.156 0.000 1.048 491 N CA 2.022 54.955 53.050 -0.195 0.000 0.855 491 N CB 0.272 38.500 38.487 -0.432 0.000 1.028 491 N HN 0.630 9.034 8.380 0.040 0.000 0.441 492 H N 0.772 119.865 119.070 0.039 0.000 2.672 492 H HA 0.029 4.593 4.556 0.013 0.000 0.262 492 H C -0.635 174.706 175.328 0.022 0.000 1.577 492 H CA -1.359 54.703 56.048 0.023 0.000 1.183 492 H CB -1.589 28.186 29.762 0.021 0.000 1.546 492 H HN 0.002 8.116 8.280 -0.278 0.000 0.502 493 G N -1.053 107.809 108.800 0.103 0.000 2.914 493 G HA2 -0.394 3.593 3.960 0.045 0.000 0.254 493 G HA3 -0.394 3.601 3.960 0.060 0.000 0.254 493 G C -1.111 173.818 174.900 0.048 0.000 1.449 493 G CA -0.426 44.712 45.100 0.063 0.000 0.925 493 G HN -0.626 7.626 8.290 0.074 0.082 0.555 494 Q N 0.758 120.567 119.800 0.015 0.000 2.295 494 Q HA 0.148 4.469 4.340 -0.031 0.000 0.259 494 Q C -1.490 174.512 176.000 0.004 0.000 0.976 494 Q CA -1.473 54.321 55.803 -0.014 0.000 0.923 494 Q CB 0.245 28.959 28.738 -0.040 0.000 1.185 494 Q HN 0.078 8.355 8.270 0.013 0.000 0.410 495 P HA 0.210 4.642 4.420 0.020 0.000 0.276 495 P C -0.193 177.106 177.300 -0.001 0.000 1.261 495 P CA -0.763 62.345 63.100 0.014 0.000 0.800 495 P CB 1.016 32.731 31.700 0.026 0.000 1.066 496 R N -1.946 118.555 120.500 0.001 0.000 2.083 496 R HA -0.199 4.138 4.340 -0.005 0.000 0.237 496 R C 0.051 176.347 176.300 -0.007 0.000 1.137 496 R CA 1.600 57.698 56.100 -0.003 0.000 0.951 496 R CB -0.244 30.055 30.300 -0.001 0.000 0.851 496 R HN 0.106 8.379 8.270 0.005 0.000 0.434 497 L N -7.691 113.530 121.223 -0.004 0.000 2.672 497 L HA 0.415 4.747 4.340 -0.012 0.000 0.256 497 L C -3.135 173.735 176.870 0.000 0.000 0.946 497 L CA -2.626 52.210 54.840 -0.006 0.000 0.889 497 L CB 1.100 43.156 42.059 -0.005 0.000 1.441 497 L HN -0.719 7.511 8.230 0.001 0.000 0.418 498 P HA 0.113 4.541 4.420 0.014 0.000 0.278 498 P C -0.058 177.247 177.300 0.008 0.000 1.238 498 P CA 0.208 63.312 63.100 0.007 0.000 0.794 498 P CB 0.195 31.898 31.700 0.005 0.000 0.955 499 G N 0.496 109.304 108.800 0.012 0.000 2.131 499 G HA2 -0.337 3.630 3.960 0.011 0.000 0.223 499 G HA3 -0.337 3.627 3.960 0.007 0.000 0.223 499 G C -0.954 173.950 174.900 0.008 0.000 0.990 499 G CA -0.106 44.999 45.100 0.010 0.000 0.671 499 G HN 0.394 8.694 8.290 0.017 0.000 0.521 500 A N -0.596 122.229 122.820 0.009 0.000 2.042 500 A HA 0.190 4.513 4.320 0.005 0.000 0.207 500 A C 0.725 178.313 177.584 0.007 0.000 1.598 500 A CA 1.004 53.045 52.037 0.007 0.000 0.818 500 A CB 1.037 20.040 19.000 0.005 0.000 1.169 500 A HN 0.045 8.164 8.150 0.012 0.038 0.548 501 S N -1.766 113.940 115.700 0.010 0.000 2.748 501 S HA 0.052 4.525 4.470 0.006 0.000 0.241 501 S C 0.008 174.619 174.600 0.017 0.000 1.064 501 S CA 0.653 58.858 58.200 0.009 0.000 0.892 501 S CB 1.318 64.521 63.200 0.005 0.000 0.810 501 S HN 0.333 8.651 8.310 0.013 0.000 0.555 502 S N -0.489 115.227 115.700 0.027 0.000 2.714 502 S HA -0.018 4.473 4.470 0.034 0.000 0.297 502 S C -1.893 172.744 174.600 0.062 0.000 0.993 502 S CA 0.159 58.383 58.200 0.040 0.000 0.844 502 S CB 0.838 64.062 63.200 0.041 0.000 1.043 502 S HN -0.467 7.859 8.310 0.028 0.000 0.457 503 A N 3.679 126.537 122.820 0.064 0.000 2.312 503 A HA 0.372 4.746 4.320 0.090 0.000 0.328 503 A C -0.831 176.811 177.584 0.097 0.000 1.158 503 A CA -0.227 51.860 52.037 0.083 0.000 0.821 503 A CB 1.159 20.201 19.000 0.071 0.000 1.170 503 A HN 0.174 8.356 8.150 0.053 0.000 0.490 504 E N -0.805 119.462 120.200 0.113 0.000 2.921 504 E HA 0.130 4.505 4.350 0.041 0.000 0.203 504 E C -1.474 175.147 176.600 0.034 0.000 0.975 504 E CA -0.602 55.830 56.400 0.053 0.000 1.225 504 E CB 0.918 30.633 29.700 0.024 0.000 1.048 504 E HN 0.219 8.657 8.360 0.129 0.000 0.477 505 Y N 1.456 121.729 120.300 -0.045 0.000 2.377 505 Y HA -0.103 4.402 4.550 -0.074 0.000 0.330 505 Y C -0.629 175.242 175.900 -0.047 0.000 1.108 505 Y CA 0.706 58.774 58.100 -0.054 0.000 1.308 505 Y CB 0.339 38.777 38.460 -0.037 0.000 1.216 505 Y HN -0.558 7.845 8.280 0.205 0.000 0.518 506 R N 4.156 124.221 120.500 -0.725 0.000 2.993 506 R HA 0.089 4.098 4.340 -0.552 0.000 0.288 506 R C -1.862 174.160 176.300 -0.463 0.000 0.982 506 R CA -1.204 54.581 56.100 -0.524 0.000 0.832 506 R CB 1.823 31.982 30.300 -0.236 0.000 1.340 506 R HN -0.211 7.555 8.270 -0.840 0.000 0.516 507 L N -4.041 117.014 121.223 -0.280 0.000 2.453 507 L HA -0.149 4.107 4.340 -0.141 0.000 0.283 507 L C -0.444 176.346 176.870 -0.134 0.000 1.284 507 L CA 1.172 55.916 54.840 -0.160 0.000 0.822 507 L CB 0.267 42.275 42.059 -0.085 0.000 1.081 507 L HN 0.146 8.236 8.230 -0.233 0.000 0.562 508 K N -0.910 119.447 120.400 -0.072 0.000 2.557 508 K HA 0.164 4.436 4.320 -0.080 0.000 0.246 508 K C -0.052 176.528 176.600 -0.033 0.000 1.206 508 K CA 0.079 56.331 56.287 -0.059 0.000 0.820 508 K CB 2.025 34.500 32.500 -0.042 0.000 1.588 508 K HN 0.172 8.402 8.250 -0.034 0.000 0.409 509 E N -3.509 116.690 120.200 -0.002 0.000 2.445 509 E HA 0.292 4.631 4.350 -0.019 0.000 0.273 509 E C -2.468 174.147 176.600 0.025 0.000 0.961 509 E CA -1.060 55.358 56.400 0.030 0.000 0.807 509 E CB 2.773 32.566 29.700 0.154 0.000 1.362 509 E HN -0.500 7.860 8.360 -0.000 0.000 0.453 510 K N -2.717 117.665 120.400 -0.029 0.000 2.556 510 K HA 0.794 5.274 4.320 -0.018 -0.171 0.274 510 K C -1.655 174.813 176.600 -0.219 0.000 0.966 510 K CA -1.149 55.082 56.287 -0.093 0.000 0.865 510 K CB 3.191 35.559 32.500 -0.220 0.000 1.444 510 K HN 0.176 8.343 8.250 -0.139 0.000 0.433 511 F N -1.813 117.968 119.950 -0.281 0.000 2.869 511 F HA 0.232 4.705 4.527 -0.090 0.000 0.325 511 F C -1.981 173.592 175.800 -0.378 0.000 1.184 511 F CA -1.007 56.876 58.000 -0.196 0.000 0.951 511 F CB 5.199 44.149 39.000 -0.083 0.000 1.421 511 F HN 0.105 8.250 8.300 -0.101 0.094 0.501 512 F N 0.025 120.081 119.950 0.176 0.000 2.325 512 F HA 0.206 4.766 4.527 0.056 0.000 0.369 512 F C -1.060 174.791 175.800 0.085 0.000 1.095 512 F CA -0.281 57.772 58.000 0.087 0.000 1.082 512 F CB 0.916 39.954 39.000 0.063 0.000 1.289 512 F HN 0.260 8.874 8.300 0.525 0.000 0.462 513 M N 6.308 125.999 119.600 0.152 0.000 3.117 513 M HA 0.191 4.736 4.480 0.108 0.000 0.292 513 M C -1.395 174.976 176.300 0.118 0.000 1.357 513 M CA -1.293 54.068 55.300 0.100 0.000 1.463 513 M CB -1.841 30.767 32.600 0.015 0.000 1.105 513 M HN 0.427 8.756 8.290 0.065 0.000 0.553 514 R N -0.093 120.495 120.500 0.146 0.000 2.663 514 R HA 0.210 4.614 4.340 0.107 0.000 0.199 514 R C 0.200 176.560 176.300 0.100 0.000 0.870 514 R CA 0.895 57.069 56.100 0.124 0.000 1.040 514 R CB 1.774 32.163 30.300 0.149 0.000 1.524 514 R HN -0.406 7.964 8.270 0.167 0.000 0.643 515 K N 0.635 121.095 120.400 0.100 0.000 2.570 515 K HA 0.203 4.565 4.320 0.069 0.000 0.210 515 K C -0.865 175.781 176.600 0.077 0.000 1.048 515 K CA -0.313 56.020 56.287 0.076 0.000 1.167 515 K CB 0.180 32.717 32.500 0.060 0.000 0.892 515 K HN 0.047 8.370 8.250 0.121 0.000 0.480 516 V N -5.135 114.829 119.914 0.084 0.000 3.019 516 V HA 0.375 4.540 4.120 0.075 0.000 0.317 516 V C -1.277 174.866 176.094 0.081 0.000 1.094 516 V CA -3.202 59.145 62.300 0.079 0.000 1.000 516 V CB 2.325 34.193 31.823 0.076 0.000 1.060 516 V HN -0.788 7.352 8.190 0.088 0.103 0.443 517 Q N 0.079 119.930 119.800 0.087 0.000 2.347 517 Q HA 0.331 4.730 4.340 0.099 0.000 0.271 517 Q C -1.398 174.676 176.000 0.124 0.000 1.064 517 Q CA -1.406 54.457 55.803 0.099 0.000 0.800 517 Q CB 3.797 32.589 28.738 0.091 0.000 1.304 517 Q HN -0.093 8.227 8.270 0.084 0.000 0.438 518 I N 2.978 123.635 120.570 0.144 0.000 2.331 518 I HA 0.122 4.438 4.170 0.243 0.000 0.292 518 I C -1.919 174.310 176.117 0.186 0.000 0.998 518 I CA -1.328 60.097 61.300 0.209 0.000 1.267 518 I CB 0.869 39.018 38.000 0.248 0.000 1.386 518 I HN 0.307 8.593 8.210 0.127 0.000 0.476 519 N N 8.418 127.232 118.700 0.189 0.000 2.592 519 N HA 0.294 5.121 4.740 0.145 0.000 0.292 519 N C -2.362 173.255 175.510 0.178 0.000 1.260 519 N CA -1.182 51.960 53.050 0.153 0.000 0.910 519 N CB 3.328 41.878 38.487 0.104 0.000 1.257 519 N HN -0.190 8.194 8.380 0.199 0.116 0.569 520 D N -1.871 118.602 120.400 0.122 0.000 2.493 520 D HA 0.216 4.864 4.640 0.014 0.000 0.239 520 D C -1.324 174.984 176.300 0.014 0.000 1.049 520 D CA -1.136 52.902 54.000 0.064 0.000 1.008 520 D CB 2.488 43.350 40.800 0.103 0.000 1.398 520 D HN -0.032 8.400 8.370 0.102 0.000 0.513 521 K N 0.227 120.615 120.400 -0.021 0.000 2.246 521 K HA 0.305 4.624 4.320 -0.003 0.000 0.239 521 K C -1.585 175.018 176.600 0.005 0.000 1.089 521 K CA -1.311 54.969 56.287 -0.012 0.000 0.892 521 K CB 1.711 34.184 32.500 -0.046 0.000 1.334 521 K HN 0.146 8.358 8.250 -0.062 0.000 0.507 522 D N 0.594 120.977 120.400 -0.028 0.000 3.068 522 D HA 0.113 4.715 4.640 -0.062 0.000 0.327 522 D C -0.769 175.470 176.300 -0.103 0.000 1.361 522 D CA -0.052 53.913 54.000 -0.058 0.000 0.877 522 D CB -0.044 40.733 40.800 -0.038 0.000 1.088 522 D HN 0.111 8.463 8.370 -0.030 0.000 0.489 523 D N 0.113 120.428 120.400 -0.142 0.000 2.233 523 D HA 0.281 4.861 4.640 -0.100 0.000 0.281 523 D C 0.027 176.199 176.300 -0.213 0.000 1.175 523 D CA -0.093 53.819 54.000 -0.147 0.000 1.034 523 D CB 0.921 41.651 40.800 -0.116 0.000 1.133 523 D HN -0.084 8.156 8.370 -0.128 0.053 0.519 524 T N -2.304 112.132 114.554 -0.196 0.000 2.863 524 T HA 0.301 4.527 4.350 -0.207 0.000 0.285 524 T C 1.233 175.796 174.700 -0.229 0.000 1.009 524 T CA -1.634 60.352 62.100 -0.189 0.000 0.989 524 T CB 2.966 71.775 68.868 -0.098 0.000 1.004 524 T HN -0.385 7.770 8.240 -0.143 0.000 0.455 525 S N 3.064 118.626 115.700 -0.231 0.000 2.440 525 S HA -0.389 3.956 4.470 -0.208 0.000 0.240 525 S C 1.166 175.675 174.600 -0.151 0.000 1.014 525 S CA 3.166 61.257 58.200 -0.182 0.000 0.980 525 S CB -0.150 62.979 63.200 -0.118 0.000 0.775 525 S HN 0.476 8.663 8.310 -0.206 0.000 0.499 526 E N -0.800 119.332 120.200 -0.113 0.000 2.058 526 E HA -0.217 4.068 4.350 -0.109 0.000 0.194 526 E C 0.221 176.755 176.600 -0.111 0.000 0.997 526 E CA 2.294 58.645 56.400 -0.082 0.000 0.801 526 E CB 0.614 30.312 29.700 -0.004 0.000 0.746 526 E HN -0.115 8.127 8.360 -0.104 0.056 0.450 527 Y N -5.106 115.161 120.300 -0.055 0.000 2.960 527 Y HA -0.022 4.514 4.550 -0.024 0.000 0.361 527 Y C -1.506 174.358 175.900 -0.059 0.000 1.318 527 Y CA 0.287 58.361 58.100 -0.043 0.000 1.103 527 Y CB 2.006 40.440 38.460 -0.044 0.000 1.650 527 Y HN -0.338 7.949 8.280 0.012 0.000 0.436 528 K N -3.942 116.617 120.400 0.266 0.000 3.547 528 K HA -0.398 3.933 4.320 0.017 0.000 0.309 528 K C -0.914 175.694 176.600 0.014 0.000 1.324 528 K CA 1.587 57.910 56.287 0.059 0.000 0.988 528 K CB -0.476 32.030 32.500 0.010 0.000 1.261 528 K HN 0.625 9.159 8.250 0.473 0.000 0.444 529 H N -0.897 118.100 119.070 -0.122 0.000 2.966 529 H HA -0.016 4.597 4.556 -0.306 -0.241 0.217 529 H C -1.107 173.890 175.328 -0.550 0.000 1.906 529 H CA -1.634 54.239 56.048 -0.292 0.000 1.351 529 H CB -1.081 28.547 29.762 -0.223 0.000 1.722 529 H HN -0.054 8.155 8.280 0.152 0.161 0.562 530 A N 2.025 124.531 122.820 -0.524 0.000 3.369 530 A HA 0.126 3.968 4.320 -0.795 0.000 0.186 530 A C -2.033 174.623 177.584 -1.547 0.000 1.849 530 A CA -0.595 50.945 52.037 -0.828 0.000 0.881 530 A CB 2.314 21.094 19.000 -0.367 0.000 1.850 530 A HN -0.321 7.576 8.150 -0.311 0.066 0.656 531 F N -6.776 112.851 119.950 -0.538 0.000 2.645 531 F HA 0.328 4.786 4.527 -0.237 -0.073 0.310 531 F C -1.916 173.698 175.800 -0.310 0.000 1.102 531 F CA -1.052 56.686 58.000 -0.437 0.000 0.952 531 F CB 4.716 43.380 39.000 -0.560 0.000 1.326 531 F HN -0.337 7.637 8.300 -0.542 0.000 0.456 532 E N -0.978 119.271 120.200 0.081 0.000 2.267 532 E HA 0.358 4.772 4.350 0.108 0.000 0.248 532 E C -1.153 175.551 176.600 0.173 0.000 0.899 532 E CA -1.353 55.109 56.400 0.103 0.000 0.764 532 E CB 0.802 30.528 29.700 0.043 0.000 1.227 532 E HN 0.014 8.447 8.360 0.122 0.000 0.421 533 I N 4.913 125.632 120.570 0.247 0.000 2.834 533 I HA 0.636 5.170 4.170 0.178 -0.258 0.305 533 I C -0.242 175.942 176.117 0.111 0.000 1.008 533 I CA -0.679 60.737 61.300 0.193 0.000 1.273 533 I CB 2.735 40.858 38.000 0.205 0.000 1.432 533 I HN 0.236 8.547 8.210 0.321 0.091 0.557 534 I N 0.839 121.460 120.570 0.085 0.000 2.730 534 I HA 0.172 4.372 4.170 0.049 0.000 0.298 534 I C -1.807 174.343 176.117 0.055 0.000 1.089 534 I CA -1.127 60.208 61.300 0.059 0.000 1.041 534 I CB 4.077 42.111 38.000 0.056 0.000 1.235 534 I HN -0.387 7.878 8.210 0.091 0.000 0.423 535 L N 4.429 125.681 121.223 0.048 0.000 2.439 535 L HA 0.070 4.452 4.340 0.070 0.000 0.259 535 L C -0.275 176.628 176.870 0.055 0.000 1.129 535 L CA -0.195 54.681 54.840 0.060 0.000 0.803 535 L CB 0.990 43.090 42.059 0.068 0.000 1.161 535 L HN -0.133 8.015 8.230 0.039 0.106 0.462 536 K N -1.816 118.618 120.400 0.057 0.000 2.446 536 K HA 0.060 4.406 4.320 0.042 0.000 0.203 536 K C -0.460 176.164 176.600 0.041 0.000 1.027 536 K CA 0.347 56.661 56.287 0.045 0.000 1.166 536 K CB -0.104 32.420 32.500 0.041 0.000 0.869 536 K HN 0.143 8.432 8.250 0.065 0.000 0.504 537 D N -0.266 120.163 120.400 0.047 0.000 2.725 537 D HA 0.137 4.798 4.640 0.035 0.000 0.269 537 D C 0.634 176.957 176.300 0.039 0.000 1.018 537 D CA 0.787 54.813 54.000 0.043 0.000 0.956 537 D CB 0.637 41.470 40.800 0.055 0.000 1.141 537 D HN -0.261 8.051 8.370 0.055 0.090 0.478 538 G N -2.830 105.996 108.800 0.043 0.000 4.706 538 G HA2 -0.079 3.900 3.960 0.031 0.000 0.223 538 G HA3 -0.079 3.901 3.960 0.033 0.000 0.223 538 G C -1.454 173.467 174.900 0.035 0.000 0.812 538 G CA -0.164 44.957 45.100 0.035 0.000 1.222 538 G HN -0.202 8.118 8.290 0.050 0.000 0.732 539 N N -0.691 118.032 118.700 0.037 0.000 3.102 539 N HA 0.444 5.197 4.740 0.022 0.000 0.299 539 N C -1.897 173.624 175.510 0.018 0.000 1.482 539 N CA -1.229 51.836 53.050 0.025 0.000 0.785 539 N CB 2.264 40.768 38.487 0.028 0.000 1.680 539 N HN -0.177 8.228 8.380 0.042 0.000 0.594 540 S N -0.559 115.143 115.700 0.002 0.000 2.619 540 S HA 0.172 4.714 4.470 0.024 -0.057 0.280 540 S C -1.199 173.396 174.600 -0.007 0.000 1.150 540 S CA 0.079 58.286 58.200 0.012 0.000 0.978 540 S CB 2.393 65.607 63.200 0.022 0.000 1.041 540 S HN 0.160 8.464 8.310 -0.010 0.000 0.485 541 V N 5.870 125.787 119.914 0.005 0.000 2.153 541 V HA 0.042 4.104 4.120 -0.096 0.000 0.250 541 V C -1.518 174.677 176.094 0.168 0.000 1.334 541 V CA -0.473 61.820 62.300 -0.011 0.000 1.249 541 V CB -0.977 30.805 31.823 -0.068 0.000 1.371 541 V HN 0.368 8.478 8.190 0.028 0.097 0.498 542 I N 6.324 126.979 120.570 0.141 0.000 2.342 542 I HA 0.175 4.632 4.170 0.253 -0.135 0.291 542 I C -0.941 175.330 176.117 0.257 0.000 1.010 542 I CA -0.122 61.291 61.300 0.189 0.000 1.308 542 I CB 0.416 38.446 38.000 0.050 0.000 1.400 542 I HN -0.582 7.629 8.210 0.056 0.033 0.488 543 F N 3.844 123.797 119.950 0.006 0.000 2.640 543 F HA 0.757 5.342 4.527 -0.074 -0.103 0.324 543 F C -2.223 173.600 175.800 0.038 0.000 1.077 543 F CA -3.410 54.566 58.000 -0.039 0.000 0.965 543 F CB 3.498 42.423 39.000 -0.126 0.000 1.351 543 F HN -0.037 8.229 8.300 -0.057 0.000 0.487 544 S N -0.475 115.203 115.700 -0.037 0.000 2.689 544 S HA 0.215 4.619 4.470 -0.111 0.000 0.274 544 S C -1.371 173.230 174.600 0.002 0.000 1.176 544 S CA -0.567 57.592 58.200 -0.068 0.000 1.014 544 S CB 1.962 65.121 63.200 -0.069 0.000 1.071 544 S HN -0.024 8.267 8.310 0.058 0.054 0.478 545 A N 5.710 128.563 122.820 0.056 0.000 2.351 545 A HA 0.011 4.296 4.320 -0.058 0.000 0.257 545 A C 0.382 178.007 177.584 0.069 0.000 1.087 545 A CA -0.255 51.800 52.037 0.029 0.000 0.798 545 A CB 0.853 19.908 19.000 0.092 0.000 1.033 545 A HN 0.301 8.532 8.150 0.135 0.000 0.488 546 K N 2.117 122.548 120.400 0.051 0.000 3.277 546 K HA 0.017 4.436 4.320 0.165 0.000 0.280 546 K C -1.171 175.484 176.600 0.091 0.000 1.182 546 K CA 0.036 56.382 56.287 0.098 0.000 1.219 546 K CB -2.499 30.038 32.500 0.062 0.000 1.373 546 K HN 0.459 8.715 8.250 0.009 0.000 0.392 547 S N -2.597 113.149 115.700 0.077 0.000 2.683 547 S HA 0.041 4.518 4.470 0.011 0.000 0.269 547 S C -1.421 173.199 174.600 0.034 0.000 1.165 547 S CA -0.750 57.475 58.200 0.041 0.000 0.840 547 S CB 1.529 64.763 63.200 0.057 0.000 1.169 547 S HN -0.399 7.858 8.310 0.091 0.108 0.490 548 A N 1.427 124.260 122.820 0.022 0.000 1.887 548 A HA 0.003 4.342 4.320 0.032 0.000 0.210 548 A C 1.377 179.006 177.584 0.075 0.000 1.221 548 A CA 2.809 54.867 52.037 0.036 0.000 0.635 548 A CB -0.304 18.706 19.000 0.016 0.000 0.881 548 A HN 0.572 8.731 8.150 0.016 0.000 0.456 549 E N -1.502 118.737 120.200 0.066 0.000 2.106 549 E HA -0.273 4.117 4.350 0.067 0.000 0.192 549 E C 2.158 178.823 176.600 0.108 0.000 0.984 549 E CA 2.912 59.356 56.400 0.073 0.000 0.806 549 E CB -0.410 29.322 29.700 0.054 0.000 0.750 549 E HN 0.456 8.847 8.360 0.051 0.000 0.458 550 E N -2.427 117.851 120.200 0.130 0.000 2.153 550 E HA -0.378 4.118 4.350 0.244 0.000 0.194 550 E C 2.067 178.821 176.600 0.256 0.000 0.988 550 E CA 3.257 59.781 56.400 0.207 0.000 0.811 550 E CB -0.423 29.377 29.700 0.167 0.000 0.746 550 E HN 0.412 8.825 8.360 0.104 0.010 0.466 551 K N -0.742 119.795 120.400 0.227 0.000 1.973 551 K HA -0.288 4.284 4.320 0.420 0.000 0.210 551 K C 2.311 179.008 176.600 0.162 0.000 1.045 551 K CA 3.292 59.822 56.287 0.406 0.000 0.937 551 K CB -0.153 32.593 32.500 0.410 0.000 0.721 551 K HN -0.653 7.587 8.250 0.177 0.116 0.438 552 N N -2.782 116.062 118.700 0.239 0.000 2.573 552 N HA -0.210 4.413 4.740 -0.195 0.000 0.187 552 N C 1.712 177.161 175.510 -0.101 0.000 1.107 552 N CA 2.477 55.529 53.050 0.004 0.000 0.918 552 N CB -0.429 38.118 38.487 0.099 0.000 0.966 552 N HN -0.489 8.045 8.380 0.258 0.000 0.448 553 N N 1.787 120.490 118.700 0.005 0.000 2.083 553 N HA -0.236 4.477 4.740 -0.045 0.000 0.190 553 N C 1.657 177.141 175.510 -0.043 0.000 1.047 553 N CA 3.532 56.583 53.050 0.002 0.000 0.845 553 N CB 0.250 38.789 38.487 0.088 0.000 1.025 553 N HN -0.129 8.190 8.380 0.087 0.113 0.428 554 W N -0.805 120.426 121.300 -0.115 0.000 2.363 554 W HA -0.330 4.272 4.660 -0.095 0.000 0.296 554 W C 2.067 178.499 176.519 -0.144 0.000 1.212 554 W CA 3.760 61.051 57.345 -0.090 0.000 1.260 554 W CB -0.208 29.271 29.460 0.032 0.000 1.131 554 W HN -0.613 7.909 8.180 0.571 0.000 0.530 555 M N -1.979 117.544 119.600 -0.128 0.000 2.149 555 M HA -0.448 4.046 4.480 0.022 0.000 0.261 555 M C 1.071 177.292 176.300 -0.131 0.000 1.064 555 M CA 3.884 59.027 55.300 -0.262 0.000 1.102 555 M CB -0.104 31.907 32.600 -0.982 0.000 1.369 555 M HN -0.639 7.440 8.290 -0.335 0.010 0.408 556 A N -1.517 121.214 122.820 -0.148 0.000 1.970 556 A HA -0.164 4.085 4.320 -0.118 0.000 0.216 556 A C 1.737 179.236 177.584 -0.141 0.000 1.170 556 A CA 2.358 54.317 52.037 -0.129 0.000 0.645 556 A CB -0.912 18.015 19.000 -0.121 0.000 0.816 556 A HN -0.564 7.377 8.150 -0.173 0.105 0.447 557 A N -2.411 120.320 122.820 -0.150 0.000 2.121 557 A HA -0.220 4.006 4.320 -0.158 0.000 0.218 557 A C 1.996 179.515 177.584 -0.109 0.000 1.154 557 A CA 2.524 54.463 52.037 -0.164 0.000 0.679 557 A CB -0.807 18.030 19.000 -0.272 0.000 0.795 557 A HN -0.252 7.721 8.150 -0.154 0.085 0.458 558 L N -1.711 119.468 121.223 -0.072 0.000 2.116 558 L HA -0.209 4.118 4.340 -0.021 0.000 0.200 558 L C 1.739 178.601 176.870 -0.012 0.000 1.084 558 L CA 2.696 57.522 54.840 -0.024 0.000 0.766 558 L CB 0.167 42.234 42.059 0.013 0.000 0.930 558 L HN -0.782 7.239 8.230 -0.071 0.166 0.453 559 I N -1.776 118.782 120.570 -0.020 0.000 2.850 559 I HA -0.350 3.872 4.170 0.086 0.000 0.266 559 I C 2.054 178.066 176.117 -0.175 0.000 1.257 559 I CA 0.354 61.650 61.300 -0.007 0.000 1.465 559 I CB -1.539 36.467 38.000 0.009 0.000 1.091 559 I HN -0.532 7.664 8.210 -0.023 0.000 0.467 560 S N 0.468 116.039 115.700 -0.214 0.000 2.371 560 S HA -0.221 3.915 4.470 -0.557 0.000 0.224 560 S C 1.766 176.296 174.600 -0.117 0.000 1.029 560 S CA 3.416 61.442 58.200 -0.290 0.000 0.978 560 S CB -0.128 62.952 63.200 -0.200 0.000 0.833 560 S HN -0.189 8.048 8.310 -0.149 -0.016 0.466 561 L N -0.389 120.816 121.223 -0.031 0.000 2.131 561 L HA -0.136 4.225 4.340 0.034 0.000 0.206 561 L C 2.051 178.978 176.870 0.096 0.000 1.087 561 L CA 1.994 56.856 54.840 0.036 0.000 0.767 561 L CB -0.535 41.548 42.059 0.040 0.000 0.917 561 L HN -0.704 7.501 8.230 -0.042 0.000 0.441 562 Q N -0.373 119.498 119.800 0.119 0.000 2.112 562 Q HA -0.382 4.033 4.340 0.125 0.000 0.206 562 Q C 2.040 178.190 176.000 0.250 0.000 0.987 562 Q CA 2.850 58.755 55.803 0.170 0.000 0.858 562 Q CB -0.391 28.458 28.738 0.185 0.000 0.905 562 Q HN -0.513 7.806 8.270 0.082 0.000 0.420 563 Y N -3.128 117.185 120.300 0.021 0.000 2.173 563 Y HA -0.345 4.216 4.550 0.018 0.000 0.282 563 Y C 1.185 177.095 175.900 0.017 0.000 1.192 563 Y CA 2.420 60.531 58.100 0.018 0.000 1.176 563 Y CB 0.076 38.544 38.460 0.013 0.000 0.969 563 Y HN -0.589 7.978 8.280 0.486 0.004 0.519 564 R N -4.966 115.647 120.500 0.188 0.000 4.494 564 R HA 0.088 4.475 4.340 0.079 0.000 0.124 564 R C 0.375 176.725 176.300 0.082 0.000 1.588 564 R CA -0.565 55.598 56.100 0.104 0.000 1.083 564 R CB 0.017 30.372 30.300 0.091 0.000 1.313 564 R HN -0.435 7.836 8.270 0.201 0.119 0.426 565 S N 0.000 115.745 115.700 0.076 0.000 2.498 565 S HA 0.000 4.506 4.470 0.060 0.000 0.327 565 S CA 0.000 58.241 58.200 0.068 0.000 1.107 565 S CB 0.000 63.239 63.200 0.064 0.000 0.593 565 S HN 0.000 8.355 8.310 0.075 0.000 0.517