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 1om9_1_A DATA FIRST_RESID 498 DATA SEQUENCE ASITVPLESI KPSNILPVTV YDQHGFRILF HFARDPLPGR SDVLVVVVSM DATA SEQUENCE LSTAPQPIRN IVFQSAVPKV MKVKLQPPSG TELPAFNPIV HPSAITQVLL DATA SEQUENCE LANPQKEKVR LRYKLTFTMG DQTYNEMGDV DQFPPPETWG SL 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 498 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 498 A C 0.000 177.592 177.584 0.013 0.000 1.274 498 A CA 0.000 52.046 52.037 0.015 0.000 0.836 498 A CB 0.000 19.009 19.000 0.016 0.000 0.831 499 S N 1.048 116.755 115.700 0.012 0.000 2.527 499 S HA 0.094 4.564 4.470 0.001 0.000 0.222 499 S C 0.963 175.570 174.600 0.010 0.000 0.985 499 S CA 0.879 59.085 58.200 0.011 0.000 0.921 499 S CB -0.847 62.359 63.200 0.010 0.000 0.772 499 S HN 1.315 9.625 8.310 -0.000 0.000 0.529 500 I N 2.104 122.681 120.570 0.011 0.000 2.496 500 I HA 0.447 4.617 4.170 0.001 0.000 0.285 500 I C 0.018 176.141 176.117 0.009 0.000 1.080 500 I CA -0.187 61.118 61.300 0.010 0.000 1.404 500 I CB 1.049 39.056 38.000 0.011 0.000 1.403 500 I HN -0.009 8.201 8.210 -0.000 0.000 0.539 501 T N 3.168 117.726 114.554 0.007 0.000 2.942 501 T HA 0.774 5.125 4.350 0.001 0.000 0.289 501 T C -0.397 174.304 174.700 0.001 0.000 1.044 501 T CA -0.895 61.208 62.100 0.005 0.000 1.023 501 T CB 1.861 70.733 68.868 0.005 0.000 1.123 501 T HN 0.498 8.738 8.240 -0.000 0.000 0.512 502 V N 3.271 123.184 119.914 -0.002 0.000 2.419 502 V HA 0.418 4.538 4.120 0.001 0.000 0.287 502 V C -2.343 173.745 176.094 -0.009 0.000 1.017 502 V CA -1.748 60.548 62.300 -0.006 0.000 0.844 502 V CB 1.621 33.437 31.823 -0.012 0.000 1.011 502 V HN 0.841 9.031 8.190 -0.000 0.000 0.429 503 P HA 0.243 4.663 4.420 -0.000 0.000 0.275 503 P C 1.065 178.356 177.300 -0.015 0.000 1.228 503 P CA -0.231 62.864 63.100 -0.009 0.000 0.786 503 P CB 1.687 33.383 31.700 -0.007 0.000 0.927 504 L N 1.648 122.860 121.223 -0.018 0.000 2.042 504 L HA -0.224 4.116 4.340 0.001 0.000 0.210 504 L C 2.567 179.420 176.870 -0.027 0.000 1.076 504 L CA 1.798 56.623 54.840 -0.026 0.000 0.749 504 L CB -0.620 41.424 42.059 -0.026 0.000 0.893 504 L HN 0.542 8.772 8.230 -0.000 0.000 0.432 505 E N -0.574 119.613 120.200 -0.021 0.000 2.273 505 E HA -0.255 4.096 4.350 0.001 0.000 0.198 505 E C 1.713 178.301 176.600 -0.020 0.000 1.002 505 E CA 1.617 58.004 56.400 -0.020 0.000 0.828 505 E CB -0.319 29.372 29.700 -0.015 0.000 0.747 505 E HN 0.580 8.940 8.360 -0.000 0.000 0.491 506 S N 0.177 115.866 115.700 -0.018 0.000 2.540 506 S HA 0.201 4.671 4.470 0.001 0.000 0.218 506 S C 0.822 175.412 174.600 -0.017 0.000 0.977 506 S CA -0.582 57.609 58.200 -0.014 0.000 0.918 506 S CB -0.234 62.960 63.200 -0.010 0.000 0.806 506 S HN 0.146 8.456 8.310 -0.000 0.000 0.496 507 I N 2.356 122.912 120.570 -0.024 0.000 2.371 507 I HA 0.294 4.464 4.170 0.001 0.000 0.290 507 I C -0.250 175.850 176.117 -0.029 0.000 1.028 507 I CA -0.496 60.788 61.300 -0.027 0.000 1.345 507 I CB 1.136 39.114 38.000 -0.037 0.000 1.407 507 I HN -0.036 8.174 8.210 -0.000 0.000 0.501 508 K N 7.879 128.268 120.400 -0.019 0.000 2.253 508 K HA 0.367 4.687 4.320 0.001 0.000 0.277 508 K C -2.306 174.285 176.600 -0.016 0.000 1.053 508 K CA -1.607 54.669 56.287 -0.017 0.000 0.892 508 K CB 0.590 33.087 32.500 -0.006 0.000 1.102 508 K HN 0.318 8.568 8.250 -0.000 0.000 0.469 509 P HA -0.081 4.339 4.420 -0.000 0.000 0.266 509 P C -0.196 177.111 177.300 0.013 0.000 1.195 509 P CA -0.125 62.960 63.100 -0.023 0.000 0.768 509 P CB 0.884 32.550 31.700 -0.057 0.000 0.838 510 S N 1.785 117.512 115.700 0.045 0.000 2.661 510 S HA 0.175 4.645 4.470 0.001 0.000 0.265 510 S C 0.922 175.562 174.600 0.067 0.000 1.225 510 S CA -0.575 57.665 58.200 0.066 0.000 0.986 510 S CB 0.335 63.598 63.200 0.105 0.000 1.008 510 S HN 0.407 8.717 8.310 -0.000 0.000 0.565 511 N N -0.048 118.693 118.700 0.068 0.000 2.270 511 N HA 0.199 4.939 4.740 0.001 0.000 0.198 511 N C -0.390 175.166 175.510 0.076 0.000 1.117 511 N CA 0.030 53.117 53.050 0.062 0.000 0.845 511 N CB -0.133 38.382 38.487 0.047 0.000 0.980 511 N HN 0.505 8.885 8.380 -0.000 0.000 0.486 512 I N 1.680 122.315 120.570 0.108 0.000 2.588 512 I HA 0.057 4.227 4.170 0.001 0.000 0.283 512 I C 0.938 177.115 176.117 0.100 0.000 1.119 512 I CA -0.658 60.719 61.300 0.129 0.000 1.419 512 I CB 0.011 38.146 38.000 0.225 0.000 1.394 512 I HN -0.124 8.086 8.210 -0.000 0.000 0.562 513 L N 8.544 129.805 121.223 0.063 0.000 2.483 513 L HA 0.170 4.511 4.340 0.001 0.000 0.275 513 L C -1.638 175.185 176.870 -0.078 0.000 1.220 513 L CA -0.612 54.229 54.840 0.001 0.000 0.833 513 L CB -0.436 41.616 42.059 -0.012 0.000 1.102 513 L HN 0.492 8.722 8.230 -0.000 0.000 0.490 514 P HA 0.110 4.530 4.420 -0.000 0.000 0.272 514 P C -1.214 175.899 177.300 -0.312 0.000 1.240 514 P CA -0.204 62.596 63.100 -0.499 0.000 0.791 514 P CB 0.835 32.131 31.700 -0.673 0.000 0.978 515 V N 0.942 120.633 119.914 -0.373 0.000 2.588 515 V HA 0.241 4.362 4.120 0.001 0.000 0.304 515 V C 0.265 176.150 176.094 -0.348 0.000 1.042 515 V CA -0.387 61.747 62.300 -0.277 0.000 0.877 515 V CB 1.890 33.587 31.823 -0.211 0.000 0.996 515 V HN 0.526 8.716 8.190 -0.000 0.000 0.425 516 T N 4.278 118.661 114.554 -0.284 0.000 2.749 516 T HA 0.282 4.633 4.350 0.001 0.000 0.295 516 T C 0.915 175.416 174.700 -0.331 0.000 0.936 516 T CA -0.112 61.810 62.100 -0.297 0.000 1.060 516 T CB 1.486 70.221 68.868 -0.221 0.000 0.904 516 T HN 0.411 8.651 8.240 -0.000 0.000 0.500 517 V N 3.004 122.658 119.914 -0.433 0.000 2.685 517 V HA 0.213 4.333 4.120 0.001 0.000 0.244 517 V C -0.067 175.896 176.094 -0.218 0.000 1.054 517 V CA 0.582 62.603 62.300 -0.464 0.000 1.076 517 V CB -0.158 31.153 31.823 -0.854 0.000 0.725 517 V HN 0.857 9.047 8.190 -0.000 0.000 0.467 518 Y N -0.004 120.085 120.300 -0.351 0.000 2.482 518 Y HA 0.586 5.136 4.550 0.001 0.000 0.334 518 Y C -1.970 173.779 175.900 -0.252 0.000 1.091 518 Y CA -1.213 56.755 58.100 -0.220 0.000 1.027 518 Y CB 2.097 40.423 38.460 -0.223 0.000 1.306 518 Y HN 0.076 8.356 8.280 -0.000 0.000 0.446 519 D N 4.678 124.654 120.400 -0.706 0.000 2.337 519 D HA 0.264 4.905 4.640 0.001 0.000 0.238 519 D C -1.611 174.350 176.300 -0.564 0.000 1.331 519 D CA 0.098 53.813 54.000 -0.475 0.000 0.967 519 D CB 0.818 41.436 40.800 -0.304 0.000 1.382 519 D HN 0.716 9.086 8.370 -0.000 0.000 0.549 520 Q N 1.438 120.930 119.800 -0.514 0.000 2.472 520 Q HA 0.282 4.623 4.340 0.001 0.000 0.281 520 Q C -0.488 175.411 176.000 -0.168 0.000 0.997 520 Q CA -0.647 54.881 55.803 -0.458 0.000 0.828 520 Q CB 1.123 29.448 28.738 -0.689 0.000 1.443 520 Q HN 0.459 8.729 8.270 -0.000 0.000 0.390 521 H N 0.582 119.651 119.070 -0.002 0.000 2.861 521 H HA -0.224 4.332 4.556 0.001 0.000 0.289 521 H C 0.648 175.999 175.328 0.038 0.000 1.176 521 H CA 1.596 57.651 56.048 0.011 0.000 1.146 521 H CB -1.600 28.133 29.762 -0.048 0.000 1.330 521 H HN 1.097 9.377 8.280 -0.000 0.000 0.379 522 G N -0.665 108.185 108.800 0.083 0.000 2.136 522 G HA2 -0.282 3.678 3.960 0.001 0.000 0.242 522 G HA3 -0.282 3.678 3.960 0.001 0.000 0.242 522 G C -0.206 174.782 174.900 0.147 0.000 0.989 522 G CA 0.311 45.451 45.100 0.066 0.000 0.682 522 G HN 0.494 8.784 8.290 -0.000 0.000 0.522 523 F N 0.800 120.712 119.950 -0.062 0.000 2.520 523 F HA 0.833 5.360 4.527 0.001 0.000 0.322 523 F C -0.057 175.722 175.800 -0.035 0.000 1.103 523 F CA -2.031 55.902 58.000 -0.112 0.000 0.926 523 F CB 1.732 40.542 39.000 -0.316 0.000 1.154 523 F HN 0.141 8.441 8.300 -0.000 0.000 0.453 524 R N 6.716 126.933 120.500 -0.472 0.000 2.564 524 R HA 0.609 4.949 4.340 0.001 0.000 0.284 524 R C -1.972 173.977 176.300 -0.586 0.000 1.031 524 R CA -0.625 55.238 56.100 -0.394 0.000 0.904 524 R CB 1.514 31.681 30.300 -0.220 0.000 1.199 524 R HN 0.558 8.828 8.270 -0.000 0.000 0.443 525 I N 5.985 126.265 120.570 -0.484 0.000 2.530 525 I HA 0.471 4.641 4.170 0.001 0.000 0.297 525 I C -0.293 175.574 176.117 -0.417 0.000 1.011 525 I CA -0.876 60.119 61.300 -0.509 0.000 1.107 525 I CB 1.536 39.174 38.000 -0.602 0.000 1.285 525 I HN 0.537 8.747 8.210 -0.000 0.000 0.436 526 L N 4.132 125.150 121.223 -0.341 0.000 2.350 526 L HA 0.617 4.957 4.340 0.001 0.000 0.260 526 L C -0.989 175.814 176.870 -0.112 0.000 1.015 526 L CA -0.693 53.958 54.840 -0.315 0.000 0.821 526 L CB 2.409 44.305 42.059 -0.270 0.000 1.370 526 L HN 0.279 8.509 8.230 -0.000 0.000 0.416 527 F N -0.244 119.406 119.950 -0.500 0.000 2.444 527 F HA 0.448 4.975 4.527 0.001 0.000 0.342 527 F C -0.177 175.088 175.800 -0.893 0.000 1.121 527 F CA -0.750 56.879 58.000 -0.620 0.000 0.997 527 F CB 1.702 40.294 39.000 -0.680 0.000 1.130 527 F HN 0.503 8.803 8.300 -0.000 0.000 0.454 528 H N 2.783 121.574 119.070 -0.466 0.000 2.457 528 H HA 0.372 4.928 4.556 0.001 0.000 0.335 528 H C -0.989 174.000 175.328 -0.564 0.000 1.115 528 H CA -0.357 55.394 56.048 -0.496 0.000 1.219 528 H CB 1.485 31.102 29.762 -0.241 0.000 1.471 528 H HN 0.369 8.649 8.280 -0.000 0.000 0.491 529 F N 1.464 121.435 119.950 0.035 0.000 2.404 529 F HA 0.660 5.188 4.527 0.001 0.000 0.339 529 F C 0.361 176.138 175.800 -0.039 0.000 1.105 529 F CA -0.749 57.223 58.000 -0.046 0.000 1.087 529 F CB 1.342 40.306 39.000 -0.062 0.000 1.143 529 F HN 0.501 8.801 8.300 -0.000 0.000 0.491 530 A N 2.848 125.726 122.820 0.096 0.000 2.515 530 A HA 0.680 5.000 4.320 0.001 0.000 0.298 530 A C -0.657 176.915 177.584 -0.019 0.000 1.059 530 A CA -1.106 50.950 52.037 0.032 0.000 0.698 530 A CB 1.299 20.302 19.000 0.005 0.000 1.289 530 A HN 0.901 9.051 8.150 -0.000 0.000 0.404 531 R N 1.292 121.793 120.500 0.001 0.000 2.638 531 R HA 0.084 4.424 4.340 0.001 0.000 0.268 531 R C -0.446 175.852 176.300 -0.004 0.000 1.006 531 R CA 0.258 56.362 56.100 0.007 0.000 1.088 531 R CB 0.313 30.636 30.300 0.039 0.000 0.950 531 R HN 0.609 8.879 8.270 -0.000 0.000 0.419 532 D N 4.640 125.041 120.400 0.001 0.000 2.434 532 D HA 0.030 4.670 4.640 0.001 0.000 0.252 532 D C -1.441 174.868 176.300 0.014 0.000 1.185 532 D CA -1.956 52.046 54.000 0.005 0.000 0.886 532 D CB 1.323 42.137 40.800 0.024 0.000 1.148 532 D HN 0.464 8.834 8.370 -0.000 0.000 0.483 533 P HA -0.007 4.413 4.420 -0.000 0.000 0.224 533 P C 0.522 177.829 177.300 0.011 0.000 1.157 533 P CA 0.214 63.318 63.100 0.007 0.000 0.799 533 P CB 0.267 31.967 31.700 -0.000 0.000 0.809 534 L N 1.946 123.175 121.223 0.011 0.000 2.477 534 L HA 0.176 4.516 4.340 0.001 0.000 0.272 534 L C -1.873 175.009 176.870 0.019 0.000 1.157 534 L CA -1.792 53.056 54.840 0.014 0.000 0.889 534 L CB -0.507 41.560 42.059 0.013 0.000 1.158 534 L HN -0.088 8.142 8.230 -0.000 0.000 0.473 535 P HA 0.054 4.474 4.420 -0.000 0.000 0.269 535 P C 0.752 178.066 177.300 0.023 0.000 1.217 535 P CA 0.325 63.438 63.100 0.021 0.000 0.783 535 P CB 0.584 32.294 31.700 0.017 0.000 0.898 536 G N 0.231 109.046 108.800 0.025 0.000 2.143 536 G HA2 -0.212 3.748 3.960 0.001 0.000 0.249 536 G HA3 -0.212 3.748 3.960 0.001 0.000 0.249 536 G C 0.079 174.997 174.900 0.030 0.000 0.981 536 G CA -0.331 44.784 45.100 0.024 0.000 0.665 536 G HN 0.552 8.842 8.290 -0.000 0.000 0.528 537 R N 0.415 120.939 120.500 0.039 0.000 2.721 537 R HA 0.418 4.758 4.340 0.001 0.000 0.272 537 R C 0.952 177.298 176.300 0.077 0.000 1.721 537 R CA 0.258 56.389 56.100 0.052 0.000 1.325 537 R CB 0.723 31.052 30.300 0.049 0.000 1.271 537 R HN 0.532 8.802 8.270 -0.000 0.000 0.556 538 S N -0.069 115.679 115.700 0.080 0.000 2.650 538 S HA -0.048 4.422 4.470 0.001 0.000 0.219 538 S C 0.658 175.359 174.600 0.169 0.000 0.960 538 S CA 0.399 58.668 58.200 0.116 0.000 0.925 538 S CB 0.104 63.350 63.200 0.077 0.000 0.775 538 S HN 0.511 8.821 8.310 -0.000 0.000 0.525 539 D N 0.643 121.138 120.400 0.159 0.000 2.395 539 D HA 0.118 4.758 4.640 0.001 0.000 0.213 539 D C -0.182 176.323 176.300 0.341 0.000 1.110 539 D CA -0.167 53.948 54.000 0.192 0.000 0.835 539 D CB 0.365 41.211 40.800 0.078 0.000 0.965 539 D HN 0.308 8.678 8.370 -0.000 0.000 0.505 540 V N 1.830 121.917 119.914 0.287 0.000 2.370 540 V HA 0.253 4.373 4.120 0.001 0.000 0.283 540 V C -0.179 175.930 176.094 0.025 0.000 1.023 540 V CA -0.954 61.452 62.300 0.175 0.000 0.857 540 V CB 1.574 33.440 31.823 0.073 0.000 0.985 540 V HN 0.077 8.267 8.190 -0.000 0.000 0.443 541 L N 6.437 127.464 121.223 -0.327 0.000 2.292 541 L HA 0.533 4.873 4.340 0.001 0.000 0.284 541 L C -0.133 176.551 176.870 -0.310 0.000 1.065 541 L CA 0.343 54.752 54.840 -0.719 0.000 0.806 541 L CB 1.601 42.755 42.059 -1.509 0.000 1.175 541 L HN 0.462 8.692 8.230 -0.000 0.000 0.431 542 V N 5.825 125.614 119.914 -0.209 0.000 2.407 542 V HA 0.422 4.542 4.120 0.001 0.000 0.278 542 V C -0.352 175.701 176.094 -0.067 0.000 1.037 542 V CA -0.625 61.610 62.300 -0.109 0.000 0.900 542 V CB 1.573 33.354 31.823 -0.070 0.000 0.983 542 V HN 0.489 8.679 8.190 -0.000 0.000 0.459 543 V N 5.771 125.625 119.914 -0.100 0.000 2.349 543 V HA 0.301 4.421 4.120 0.001 0.000 0.284 543 V C -0.116 175.846 176.094 -0.220 0.000 1.014 543 V CA -0.625 61.567 62.300 -0.180 0.000 0.826 543 V CB 1.804 33.429 31.823 -0.331 0.000 1.009 543 V HN 0.625 8.815 8.190 -0.000 0.000 0.431 544 V N 6.055 125.864 119.914 -0.174 0.000 2.387 544 V HA 0.192 4.313 4.120 0.001 0.000 0.260 544 V C 0.309 176.324 176.094 -0.131 0.000 1.054 544 V CA -0.353 61.872 62.300 -0.125 0.000 0.967 544 V CB 1.102 32.876 31.823 -0.081 0.000 1.036 544 V HN 0.602 8.792 8.190 -0.000 0.000 0.481 545 V N 4.693 124.515 119.914 -0.153 0.000 2.432 545 V HA 0.287 4.407 4.120 0.001 0.000 0.271 545 V C 0.564 176.590 176.094 -0.113 0.000 1.046 545 V CA 0.182 62.400 62.300 -0.136 0.000 0.945 545 V CB 1.170 32.845 31.823 -0.247 0.000 0.992 545 V HN 0.869 9.059 8.190 -0.000 0.000 0.471 546 S N 6.640 122.281 115.700 -0.097 0.000 2.454 546 S HA 0.732 5.202 4.470 0.001 0.000 0.306 546 S C -0.347 174.150 174.600 -0.172 0.000 1.100 546 S CA -0.664 57.481 58.200 -0.093 0.000 1.087 546 S CB 1.234 64.415 63.200 -0.033 0.000 1.019 546 S HN 0.689 8.999 8.310 -0.000 0.000 0.480 547 M N 4.387 123.906 119.600 -0.135 0.000 2.134 547 M HA 0.539 5.020 4.480 0.001 0.000 0.310 547 M C -1.415 174.875 176.300 -0.016 0.000 0.966 547 M CA -0.438 54.751 55.300 -0.186 0.000 0.922 547 M CB 0.946 33.496 32.600 -0.083 0.000 1.537 547 M HN 0.272 8.562 8.290 -0.000 0.000 0.424 548 L N 1.519 122.708 121.223 -0.056 0.000 2.381 548 L HA 0.775 5.115 4.340 0.001 0.000 0.268 548 L C -0.241 176.731 176.870 0.170 0.000 0.997 548 L CA -0.661 54.209 54.840 0.049 0.000 0.818 548 L CB 2.270 44.318 42.059 -0.018 0.000 1.310 548 L HN 0.774 9.004 8.230 -0.000 0.000 0.416 549 S N -0.329 115.474 115.700 0.171 0.000 2.521 549 S HA 0.593 5.064 4.470 0.001 0.000 0.295 549 S C 0.121 174.793 174.600 0.121 0.000 1.098 549 S CA -0.179 58.128 58.200 0.179 0.000 0.999 549 S CB 1.587 64.865 63.200 0.129 0.000 1.034 549 S HN 0.748 9.058 8.310 -0.000 0.000 0.483 550 T N 1.061 115.665 114.554 0.084 0.000 3.252 550 T HA 0.566 4.917 4.350 0.001 0.000 0.286 550 T C 0.497 175.207 174.700 0.017 0.000 1.013 550 T CA 0.057 62.184 62.100 0.044 0.000 0.914 550 T CB 0.058 68.871 68.868 -0.092 0.000 1.131 550 T HN 0.819 9.059 8.240 -0.000 0.000 0.529 551 A N 3.319 126.181 122.820 0.070 0.000 2.483 551 A HA 0.517 4.837 4.320 0.001 0.000 0.238 551 A C -0.552 177.097 177.584 0.108 0.000 1.070 551 A CA -1.223 50.857 52.037 0.071 0.000 0.770 551 A CB 0.371 19.416 19.000 0.075 0.000 1.008 551 A HN 0.271 8.421 8.150 -0.000 0.000 0.497 552 P HA -0.082 4.338 4.420 -0.000 0.000 0.222 552 P C 0.165 177.523 177.300 0.098 0.000 1.153 552 P CA 1.101 64.274 63.100 0.121 0.000 0.798 552 P CB 0.253 32.007 31.700 0.089 0.000 0.796 553 Q N 0.595 120.442 119.800 0.079 0.000 2.215 553 Q HA 0.405 4.746 4.340 0.001 0.000 0.256 553 Q C -2.352 173.678 176.000 0.049 0.000 0.972 553 Q CA -2.599 53.241 55.803 0.060 0.000 0.889 553 Q CB 0.757 29.530 28.738 0.058 0.000 1.281 553 Q HN 0.085 8.355 8.270 -0.000 0.000 0.456 554 P HA 0.111 4.531 4.420 -0.000 0.000 0.272 554 P C -0.724 176.581 177.300 0.008 0.000 1.230 554 P CA 0.267 63.375 63.100 0.014 0.000 0.788 554 P CB 0.729 32.434 31.700 0.008 0.000 0.949 555 I N 1.853 122.404 120.570 -0.031 0.000 2.418 555 I HA 0.374 4.544 4.170 0.001 0.000 0.287 555 I C 0.707 176.800 176.117 -0.039 0.000 1.008 555 I CA -0.615 60.650 61.300 -0.059 0.000 1.104 555 I CB 1.715 39.541 38.000 -0.291 0.000 1.264 555 I HN 0.262 8.472 8.210 -0.000 0.000 0.438 556 R N 3.850 124.360 120.500 0.018 0.000 2.960 556 R HA 0.497 4.837 4.340 0.001 0.000 0.249 556 R C -0.157 176.176 176.300 0.055 0.000 1.192 556 R CA -0.887 55.227 56.100 0.024 0.000 1.035 556 R CB 0.717 31.029 30.300 0.020 0.000 1.234 556 R HN 0.555 8.825 8.270 -0.000 0.000 0.493 557 N N 0.445 119.176 118.700 0.051 0.000 2.714 557 N HA -0.209 4.532 4.740 0.001 0.000 0.252 557 N C -1.038 174.539 175.510 0.112 0.000 1.014 557 N CA 0.799 53.888 53.050 0.065 0.000 0.735 557 N CB -1.243 37.269 38.487 0.042 0.000 0.924 557 N HN 0.420 8.800 8.380 -0.000 0.000 0.540 558 I N 0.697 121.342 120.570 0.124 0.000 2.379 558 I HA 0.153 4.324 4.170 0.001 0.000 0.290 558 I C 0.510 176.743 176.117 0.194 0.000 1.063 558 I CA -0.313 61.102 61.300 0.192 0.000 1.351 558 I CB 0.995 39.100 38.000 0.175 0.000 1.410 558 I HN -0.174 8.036 8.210 -0.000 0.000 0.505 559 V N 7.332 127.382 119.914 0.227 0.000 2.531 559 V HA 0.375 4.495 4.120 0.001 0.000 0.301 559 V C -0.732 175.534 176.094 0.288 0.000 1.034 559 V CA -0.741 61.687 62.300 0.213 0.000 0.865 559 V CB 1.839 33.743 31.823 0.136 0.000 0.995 559 V HN 0.422 8.612 8.190 -0.000 0.000 0.424 560 F N 4.331 124.362 119.950 0.134 0.000 2.444 560 F HA 0.676 5.203 4.527 0.000 0.000 0.342 560 F C -0.002 175.881 175.800 0.139 0.000 1.121 560 F CA -0.085 58.001 58.000 0.145 0.000 0.997 560 F CB 1.540 40.610 39.000 0.117 0.000 1.130 560 F HN 0.538 8.838 8.300 -0.000 0.000 0.454 561 Q N 3.361 122.830 119.800 -0.551 0.000 2.399 561 Q HA 0.759 5.099 4.340 0.001 0.000 0.276 561 Q C -1.265 174.432 176.000 -0.504 0.000 1.098 561 Q CA -1.227 54.354 55.803 -0.369 0.000 0.827 561 Q CB 2.571 31.217 28.738 -0.153 0.000 1.386 561 Q HN 0.670 8.940 8.270 -0.000 0.000 0.443 562 S N -0.227 115.352 115.700 -0.202 0.000 2.607 562 S HA 0.897 5.367 4.470 0.001 0.000 0.273 562 S C -1.433 173.173 174.600 0.011 0.000 1.148 562 S CA -0.878 57.289 58.200 -0.054 0.000 0.833 562 S CB 1.892 65.142 63.200 0.083 0.000 1.130 562 S HN 0.726 9.036 8.310 -0.000 0.000 0.470 563 A N 0.483 123.331 122.820 0.047 0.000 2.515 563 A HA 0.976 5.296 4.320 0.001 0.000 0.296 563 A C -1.278 176.340 177.584 0.056 0.000 1.094 563 A CA -0.939 51.121 52.037 0.039 0.000 0.718 563 A CB 1.728 20.741 19.000 0.022 0.000 1.307 563 A HN 0.994 9.144 8.150 -0.000 0.000 0.408 564 V N 0.688 120.623 119.914 0.035 0.000 3.147 564 V HA 0.619 4.740 4.120 0.001 0.000 0.306 564 V C -2.683 173.419 176.094 0.013 0.000 1.209 564 V CA -1.874 60.439 62.300 0.022 0.000 1.023 564 V CB 2.265 34.095 31.823 0.012 0.000 1.059 564 V HN 0.855 9.045 8.190 -0.000 0.000 0.435 565 P HA 0.120 4.540 4.420 -0.000 0.000 0.261 565 P C 0.689 177.990 177.300 0.002 0.000 1.173 565 P CA 0.301 63.402 63.100 0.003 0.000 0.760 565 P CB 0.344 32.041 31.700 -0.005 0.000 0.783 566 K N 1.510 121.912 120.400 0.003 0.000 2.137 566 K HA -0.230 4.091 4.320 0.001 0.000 0.216 566 K C 1.491 178.091 176.600 0.001 0.000 1.052 566 K CA 1.802 58.091 56.287 0.003 0.000 0.939 566 K CB -0.712 31.789 32.500 0.001 0.000 0.724 566 K HN 0.228 8.478 8.250 -0.000 0.000 0.465 567 V N 1.428 121.340 119.914 -0.003 0.000 3.186 567 V HA -0.159 3.961 4.120 0.001 0.000 0.270 567 V C 1.097 177.189 176.094 -0.003 0.000 1.149 567 V CA 1.073 63.370 62.300 -0.006 0.000 1.160 567 V CB -0.821 30.994 31.823 -0.013 0.000 0.758 567 V HN 0.338 8.528 8.190 -0.000 0.000 0.516 568 M N -2.011 117.590 119.600 0.002 0.000 2.658 568 M HA 0.663 5.144 4.480 0.001 0.000 0.295 568 M C -0.949 175.361 176.300 0.017 0.000 1.248 568 M CA -0.924 54.384 55.300 0.013 0.000 0.843 568 M CB 2.265 34.875 32.600 0.017 0.000 1.749 568 M HN -0.370 7.920 8.290 -0.000 0.000 0.464 569 K N 0.699 121.115 120.400 0.026 0.000 2.350 569 K HA 0.829 5.150 4.320 0.001 0.000 0.241 569 K C -1.677 174.938 176.600 0.026 0.000 0.994 569 K CA -0.934 55.367 56.287 0.023 0.000 0.839 569 K CB 3.143 35.657 32.500 0.024 0.000 1.244 569 K HN 0.619 8.869 8.250 -0.000 0.000 0.443 570 V N 1.193 121.121 119.914 0.024 0.000 2.733 570 V HA 0.408 4.528 4.120 0.001 0.000 0.306 570 V C -1.375 174.736 176.094 0.028 0.000 1.084 570 V CA -0.684 61.632 62.300 0.027 0.000 0.905 570 V CB 1.916 33.761 31.823 0.036 0.000 1.010 570 V HN 0.649 8.839 8.190 -0.000 0.000 0.424 571 K N 5.307 125.723 120.400 0.027 0.000 2.371 571 K HA 0.690 5.010 4.320 0.001 0.000 0.251 571 K C -1.994 174.628 176.600 0.037 0.000 0.934 571 K CA -0.769 55.535 56.287 0.029 0.000 0.798 571 K CB 1.905 34.418 32.500 0.021 0.000 1.204 571 K HN 0.601 8.851 8.250 -0.000 0.000 0.427 572 L N 4.057 125.310 121.223 0.049 0.000 2.294 572 L HA 0.349 4.690 4.340 0.001 0.000 0.283 572 L C 0.069 176.971 176.870 0.052 0.000 1.015 572 L CA -0.477 54.403 54.840 0.066 0.000 0.831 572 L CB 1.606 43.729 42.059 0.107 0.000 1.217 572 L HN 0.552 8.782 8.230 -0.000 0.000 0.420 573 Q N 4.001 123.825 119.800 0.040 0.000 2.421 573 Q HA 0.227 4.568 4.340 0.001 0.000 0.255 573 Q C -2.051 173.974 176.000 0.042 0.000 1.013 573 Q CA -1.700 54.122 55.803 0.032 0.000 0.895 573 Q CB 0.234 28.982 28.738 0.017 0.000 1.271 573 Q HN 0.320 8.589 8.270 -0.000 0.000 0.460 574 P HA 0.033 4.453 4.420 -0.000 0.000 0.267 574 P C -2.455 174.871 177.300 0.043 0.000 1.200 574 P CA -0.938 62.188 63.100 0.044 0.000 0.772 574 P CB -0.240 31.481 31.700 0.034 0.000 0.855 575 P HA 0.031 4.451 4.420 -0.000 0.000 0.276 575 P C 0.897 178.218 177.300 0.035 0.000 1.244 575 P CA -0.180 62.949 63.100 0.048 0.000 0.801 575 P CB 0.589 32.331 31.700 0.070 0.000 1.006 576 S N 0.829 116.545 115.700 0.026 0.000 2.420 576 S HA 0.017 4.487 4.470 0.001 0.000 0.237 576 S C 0.994 175.610 174.600 0.026 0.000 1.023 576 S CA 1.127 59.340 58.200 0.021 0.000 0.991 576 S CB -0.961 62.248 63.200 0.015 0.000 0.792 576 S HN 0.863 9.173 8.310 -0.000 0.000 0.488 577 G N -1.106 107.715 108.800 0.036 0.000 2.428 577 G HA2 0.421 4.382 3.960 0.001 0.000 0.304 577 G HA3 0.421 4.382 3.960 0.001 0.000 0.304 577 G C -0.108 174.823 174.900 0.051 0.000 1.303 577 G CA 0.151 45.273 45.100 0.037 0.000 0.825 577 G HN 0.582 8.872 8.290 -0.000 0.000 0.484 578 T N -3.013 111.569 114.554 0.047 0.000 3.087 578 T HA 0.433 4.784 4.350 0.001 0.000 0.283 578 T C 0.250 174.974 174.700 0.041 0.000 0.956 578 T CA 0.853 62.987 62.100 0.057 0.000 0.894 578 T CB 0.065 68.968 68.868 0.058 0.000 1.160 578 T HN 0.926 9.166 8.240 -0.000 0.000 0.532 579 E N 0.922 121.136 120.200 0.025 0.000 2.433 579 E HA 0.727 5.078 4.350 0.001 0.000 0.273 579 E C -1.754 174.845 176.600 -0.002 0.000 0.950 579 E CA -1.268 55.134 56.400 0.003 0.000 0.796 579 E CB 1.875 31.578 29.700 0.005 0.000 1.330 579 E HN 0.229 8.589 8.360 -0.000 0.000 0.455 580 L N 0.730 121.940 121.223 -0.021 0.000 2.422 580 L HA 0.502 4.842 4.340 0.001 0.000 0.264 580 L C -2.485 174.379 176.870 -0.011 0.000 0.984 580 L CA -2.282 52.551 54.840 -0.011 0.000 0.819 580 L CB 2.571 44.628 42.059 -0.004 0.000 1.330 580 L HN 0.509 8.739 8.230 -0.000 0.000 0.410 581 P HA 0.165 4.585 4.420 -0.000 0.000 0.274 581 P C -0.562 176.745 177.300 0.011 0.000 1.237 581 P CA -0.365 62.728 63.100 -0.012 0.000 0.793 581 P CB 0.843 32.520 31.700 -0.038 0.000 0.977 582 A N 2.670 125.501 122.820 0.019 0.000 2.536 582 A HA 0.070 4.390 4.320 0.001 0.000 0.234 582 A C 0.112 177.742 177.584 0.077 0.000 1.076 582 A CA -0.206 51.866 52.037 0.059 0.000 0.769 582 A CB -0.695 18.333 19.000 0.047 0.000 1.020 582 A HN 0.573 8.723 8.150 -0.000 0.000 0.508 583 F N 1.383 121.329 119.950 -0.008 0.000 2.578 583 F HA 0.263 4.790 4.527 0.001 0.000 0.376 583 F C 0.383 176.175 175.800 -0.014 0.000 1.085 583 F CA 0.565 58.559 58.000 -0.010 0.000 1.260 583 F CB 0.094 39.094 39.000 0.000 0.000 1.095 583 F HN 0.633 8.933 8.300 -0.000 0.000 0.573 584 N N 6.852 125.046 118.700 -0.842 0.000 2.461 584 N HA 0.369 5.109 4.740 0.001 0.000 0.284 584 N C -2.151 172.806 175.510 -0.922 0.000 1.049 584 N CA -1.836 50.779 53.050 -0.724 0.000 0.889 584 N CB 1.930 40.214 38.487 -0.338 0.000 1.365 584 N HN 0.252 8.632 8.380 -0.000 0.000 0.499 585 P HA -0.128 4.292 4.420 -0.000 0.000 0.219 585 P C 0.913 178.084 177.300 -0.214 0.000 1.146 585 P CA 0.820 63.646 63.100 -0.456 0.000 0.808 585 P CB 0.215 31.810 31.700 -0.174 0.000 0.779 586 I N -1.834 118.622 120.570 -0.191 0.000 2.584 586 I HA -0.004 4.167 4.170 0.001 0.000 0.255 586 I C 1.380 177.454 176.117 -0.071 0.000 1.145 586 I CA 0.450 61.693 61.300 -0.096 0.000 1.462 586 I CB -1.760 36.197 38.000 -0.072 0.000 1.102 586 I HN -0.156 8.054 8.210 -0.000 0.000 0.433 587 V N 0.815 120.652 119.914 -0.129 0.000 2.863 587 V HA 0.324 4.445 4.120 0.001 0.000 0.307 587 V C 0.550 176.590 176.094 -0.088 0.000 1.061 587 V CA -0.865 61.372 62.300 -0.106 0.000 1.024 587 V CB 0.685 32.356 31.823 -0.253 0.000 1.049 587 V HN 0.419 8.609 8.190 -0.000 0.000 0.471 588 H N 1.248 120.297 119.070 -0.034 0.000 2.897 588 H HA 0.384 4.941 4.556 0.000 0.000 0.347 588 H C -2.414 172.915 175.328 0.001 0.000 1.068 588 H CA -1.808 54.233 56.048 -0.011 0.000 1.426 588 H CB -0.212 29.544 29.762 -0.009 0.000 1.410 588 H HN 0.642 8.922 8.280 -0.000 0.000 0.597 589 P HA 0.124 4.544 4.420 -0.000 0.000 0.275 589 P C -0.387 176.932 177.300 0.031 0.000 1.228 589 P CA -0.497 62.628 63.100 0.042 0.000 0.786 589 P CB 1.037 32.791 31.700 0.090 0.000 0.927 590 S N 0.225 115.930 115.700 0.008 0.000 2.608 590 S HA 0.728 5.199 4.470 0.001 0.000 0.291 590 S C -0.322 174.303 174.600 0.041 0.000 1.146 590 S CA -0.414 57.798 58.200 0.019 0.000 1.043 590 S CB 1.173 64.366 63.200 -0.012 0.000 1.037 590 S HN 0.709 9.019 8.310 -0.000 0.000 0.520 591 A N 2.110 124.953 122.820 0.039 0.000 2.414 591 A HA 0.748 5.068 4.320 0.001 0.000 0.306 591 A C -0.861 176.741 177.584 0.031 0.000 1.054 591 A CA -0.624 51.432 52.037 0.033 0.000 0.724 591 A CB 0.626 19.636 19.000 0.016 0.000 1.267 591 A HN 0.765 8.915 8.150 -0.000 0.000 0.418 592 I N 1.769 122.361 120.570 0.038 0.000 2.365 592 I HA 0.344 4.514 4.170 0.001 0.000 0.291 592 I C 0.076 176.194 176.117 0.001 0.000 1.004 592 I CA 0.163 61.482 61.300 0.031 0.000 1.311 592 I CB 1.875 39.910 38.000 0.060 0.000 1.401 592 I HN 0.638 8.848 8.210 -0.000 0.000 0.491 593 T N 5.845 120.396 114.554 -0.004 0.000 2.888 593 T HA 0.466 4.816 4.350 0.001 0.000 0.284 593 T C -0.756 173.934 174.700 -0.016 0.000 1.017 593 T CA -0.663 61.423 62.100 -0.024 0.000 1.022 593 T CB 1.704 70.556 68.868 -0.028 0.000 1.013 593 T HN 0.546 8.786 8.240 -0.000 0.000 0.465 594 Q N 1.882 121.663 119.800 -0.033 0.000 2.268 594 Q HA 0.542 4.883 4.340 0.001 0.000 0.266 594 Q C -1.764 174.216 176.000 -0.032 0.000 1.006 594 Q CA -0.599 55.197 55.803 -0.011 0.000 0.824 594 Q CB 1.567 30.317 28.738 0.019 0.000 1.306 594 Q HN 0.492 8.762 8.270 -0.000 0.000 0.424 595 V N 4.698 124.600 119.914 -0.020 0.000 2.546 595 V HA 0.462 4.582 4.120 0.001 0.000 0.284 595 V C -0.233 175.848 176.094 -0.021 0.000 1.050 595 V CA -0.533 61.746 62.300 -0.035 0.000 0.981 595 V CB 1.281 33.088 31.823 -0.027 0.000 0.990 595 V HN 0.769 8.959 8.190 -0.000 0.000 0.474 596 L N 5.934 127.126 121.223 -0.052 0.000 2.406 596 L HA 0.636 4.976 4.340 0.001 0.000 0.272 596 L C -1.205 175.634 176.870 -0.052 0.000 0.980 596 L CA -0.337 54.481 54.840 -0.037 0.000 0.831 596 L CB 1.425 43.446 42.059 -0.064 0.000 1.253 596 L HN 0.525 8.755 8.230 -0.000 0.000 0.406 597 L N 5.268 126.477 121.223 -0.024 0.000 2.331 597 L HA 0.597 4.937 4.340 0.001 0.000 0.275 597 L C -1.106 175.751 176.870 -0.022 0.000 1.022 597 L CA -0.852 53.970 54.840 -0.030 0.000 0.812 597 L CB 2.004 44.057 42.059 -0.010 0.000 1.257 597 L HN 0.515 8.745 8.230 -0.000 0.000 0.435 598 L N 2.613 123.814 121.223 -0.037 0.000 2.491 598 L HA 0.609 4.949 4.340 0.001 0.000 0.267 598 L C -0.497 176.416 176.870 0.072 0.000 0.971 598 L CA -0.043 54.790 54.840 -0.011 0.000 0.857 598 L CB 1.682 43.692 42.059 -0.081 0.000 1.226 598 L HN 0.655 8.885 8.230 -0.000 0.000 0.408 599 A N 3.174 126.048 122.820 0.091 0.000 2.249 599 A HA 0.641 4.961 4.320 0.001 0.000 0.314 599 A C -0.217 177.445 177.584 0.129 0.000 1.290 599 A CA -0.354 51.755 52.037 0.120 0.000 0.893 599 A CB 0.134 19.174 19.000 0.067 0.000 1.165 599 A HN 0.621 8.771 8.150 -0.000 0.000 0.530 600 N N 3.642 122.449 118.700 0.179 0.000 2.886 600 N HA 0.334 5.075 4.740 0.001 0.000 0.285 600 N C -2.205 173.292 175.510 -0.022 0.000 1.706 600 N CA -2.034 51.051 53.050 0.060 0.000 0.904 600 N CB 0.938 39.437 38.487 0.021 0.000 1.224 600 N HN 0.201 8.581 8.380 -0.000 0.000 0.488 601 P HA -0.200 4.220 4.420 -0.000 0.000 0.214 601 P C 0.940 178.208 177.300 -0.052 0.000 1.169 601 P CA 1.525 64.614 63.100 -0.018 0.000 0.908 601 P CB 0.312 32.008 31.700 -0.006 0.000 0.791 602 Q N -0.911 118.856 119.800 -0.055 0.000 2.437 602 Q HA -0.070 4.271 4.340 0.001 0.000 0.210 602 Q C 0.168 176.106 176.000 -0.103 0.000 0.972 602 Q CA 0.643 56.407 55.803 -0.065 0.000 0.903 602 Q CB -0.233 28.476 28.738 -0.049 0.000 0.967 602 Q HN 0.301 8.571 8.270 -0.000 0.000 0.486 603 K N 0.828 121.136 120.400 -0.155 0.000 3.218 603 K HA -0.133 4.188 4.320 0.001 0.000 0.276 603 K C -0.815 175.656 176.600 -0.215 0.000 1.173 603 K CA 0.486 56.625 56.287 -0.247 0.000 0.812 603 K CB -1.385 30.978 32.500 -0.228 0.000 1.275 603 K HN 0.404 8.654 8.250 -0.000 0.000 0.504 604 E N 1.230 121.332 120.200 -0.163 0.000 2.280 604 E HA 0.213 4.563 4.350 0.001 0.000 0.261 604 E C 0.103 176.633 176.600 -0.117 0.000 1.088 604 E CA -0.948 55.382 56.400 -0.117 0.000 0.915 604 E CB 0.890 30.546 29.700 -0.073 0.000 1.141 604 E HN 0.022 8.382 8.360 -0.000 0.000 0.433 605 K N 1.449 121.808 120.400 -0.068 0.000 2.437 605 K HA 0.008 4.328 4.320 0.001 0.000 0.277 605 K C -0.689 175.895 176.600 -0.026 0.000 1.073 605 K CA -0.054 56.215 56.287 -0.029 0.000 1.105 605 K CB 0.230 32.731 32.500 0.002 0.000 0.881 605 K HN 0.221 8.471 8.250 -0.000 0.000 0.475 606 V N 6.469 126.366 119.914 -0.028 0.000 2.508 606 V HA 0.147 4.267 4.120 0.001 0.000 0.281 606 V C 0.605 176.658 176.094 -0.068 0.000 1.041 606 V CA 0.127 62.341 62.300 -0.144 0.000 1.016 606 V CB 0.676 32.249 31.823 -0.417 0.000 0.984 606 V HN 0.750 8.940 8.190 -0.000 0.000 0.478 607 R N 4.396 124.866 120.500 -0.051 0.000 2.854 607 R HA 0.837 5.177 4.340 0.001 0.000 0.271 607 R C -1.335 175.009 176.300 0.073 0.000 0.994 607 R CA -0.978 55.176 56.100 0.091 0.000 0.945 607 R CB 2.625 32.982 30.300 0.096 0.000 1.194 607 R HN 0.597 8.867 8.270 -0.000 0.000 0.476 608 L N 1.238 122.601 121.223 0.233 0.000 2.505 608 L HA 0.492 4.832 4.340 0.001 0.000 0.266 608 L C -1.085 175.956 176.870 0.284 0.000 0.954 608 L CA -0.616 54.385 54.840 0.268 0.000 0.852 608 L CB 2.022 44.364 42.059 0.471 0.000 1.282 608 L HN 0.532 8.762 8.230 -0.000 0.000 0.403 609 R N 3.331 123.945 120.500 0.189 0.000 2.573 609 R HA 0.626 4.966 4.340 0.001 0.000 0.272 609 R C -1.557 174.843 176.300 0.166 0.000 1.009 609 R CA -0.599 55.581 56.100 0.133 0.000 1.059 609 R CB 1.659 31.980 30.300 0.035 0.000 1.112 609 R HN 0.598 8.868 8.270 -0.000 0.000 0.517 610 Y N -1.841 118.480 120.300 0.035 0.000 2.597 610 Y HA 0.566 5.116 4.550 0.000 0.000 0.340 610 Y C -1.516 174.339 175.900 -0.076 0.000 1.097 610 Y CA -1.311 56.735 58.100 -0.090 0.000 1.037 610 Y CB 1.687 40.146 38.460 -0.002 0.000 1.305 610 Y HN 0.292 8.572 8.280 -0.000 0.000 0.463 611 K N 2.585 122.955 120.400 -0.050 0.000 2.378 611 K HA 0.674 4.995 4.320 0.001 0.000 0.252 611 K C -2.194 174.507 176.600 0.168 0.000 0.931 611 K CA -1.040 55.241 56.287 -0.011 0.000 0.794 611 K CB 2.790 35.265 32.500 -0.043 0.000 1.181 611 K HN 0.713 8.963 8.250 -0.000 0.000 0.425 612 L N 1.223 122.605 121.223 0.266 0.000 2.438 612 L HA 0.440 4.781 4.340 0.001 0.000 0.270 612 L C -1.150 175.905 176.870 0.308 0.000 0.972 612 L CA 0.008 55.058 54.840 0.350 0.000 0.831 612 L CB 2.201 44.490 42.059 0.383 0.000 1.273 612 L HN 0.597 8.827 8.230 -0.000 0.000 0.405 613 T N 5.253 119.988 114.554 0.302 0.000 2.841 613 T HA 0.849 5.200 4.350 0.001 0.000 0.283 613 T C -1.049 173.846 174.700 0.325 0.000 1.000 613 T CA -0.202 62.024 62.100 0.211 0.000 0.977 613 T CB 0.461 69.390 68.868 0.101 0.000 0.979 613 T HN 0.518 8.758 8.240 -0.000 0.000 0.446 614 F N 0.287 120.310 119.950 0.121 0.000 2.741 614 F HA 0.787 5.314 4.527 0.000 0.000 0.313 614 F C -0.975 174.876 175.800 0.086 0.000 1.153 614 F CA -0.966 57.069 58.000 0.058 0.000 0.931 614 F CB 1.363 40.328 39.000 -0.058 0.000 1.335 614 F HN 0.379 8.679 8.300 -0.000 0.000 0.460 615 T N 2.734 117.334 114.554 0.076 0.000 2.893 615 T HA 0.622 4.973 4.350 0.001 0.000 0.293 615 T C -1.426 173.346 174.700 0.120 0.000 1.027 615 T CA -0.570 61.534 62.100 0.006 0.000 0.988 615 T CB 1.410 70.268 68.868 -0.017 0.000 1.043 615 T HN 0.796 9.036 8.240 -0.000 0.000 0.461 616 M N 3.372 123.045 119.600 0.121 0.000 2.182 616 M HA 0.463 4.943 4.480 0.001 0.000 0.266 616 M C 0.467 176.819 176.300 0.086 0.000 0.989 616 M CA 0.186 55.578 55.300 0.153 0.000 1.003 616 M CB 0.624 33.386 32.600 0.270 0.000 1.812 616 M HN 0.967 9.257 8.290 -0.000 0.000 0.472 617 G N 4.097 112.924 108.800 0.046 0.000 2.583 617 G HA2 -0.272 3.688 3.960 0.001 0.000 0.292 617 G HA3 -0.272 3.688 3.960 0.001 0.000 0.292 617 G C 0.089 174.981 174.900 -0.014 0.000 1.203 617 G CA 0.465 45.577 45.100 0.019 0.000 0.987 617 G HN 0.754 9.044 8.290 -0.000 0.000 0.554 618 D N 1.425 121.807 120.400 -0.030 0.000 2.349 618 D HA 0.077 4.717 4.640 0.001 0.000 0.224 618 D C 0.733 176.964 176.300 -0.115 0.000 1.029 618 D CA 0.739 54.703 54.000 -0.059 0.000 0.879 618 D CB 0.263 41.034 40.800 -0.048 0.000 0.906 618 D HN 0.224 8.594 8.370 -0.000 0.000 0.528 619 Q N 0.520 120.227 119.800 -0.154 0.000 2.312 619 Q HA 0.294 4.635 4.340 0.001 0.000 0.263 619 Q C -0.437 175.286 176.000 -0.462 0.000 0.995 619 Q CA -0.151 55.441 55.803 -0.351 0.000 0.853 619 Q CB 2.300 30.786 28.738 -0.420 0.000 1.300 619 Q HN -0.073 8.197 8.270 -0.000 0.000 0.448 620 T N 2.544 116.772 114.554 -0.542 0.000 2.902 620 T HA 0.608 4.958 4.350 0.001 0.000 0.283 620 T C -0.785 173.429 174.700 -0.811 0.000 1.009 620 T CA -0.304 61.486 62.100 -0.516 0.000 1.051 620 T CB 0.494 69.191 68.868 -0.284 0.000 0.999 620 T HN 0.259 8.499 8.240 -0.000 0.000 0.474 621 Y N 1.374 121.379 120.300 -0.491 0.000 2.425 621 Y HA 0.465 5.015 4.550 0.001 0.000 0.344 621 Y C 0.394 176.146 175.900 -0.247 0.000 0.969 621 Y CA -1.130 56.705 58.100 -0.443 0.000 1.052 621 Y CB 1.657 39.642 38.460 -0.792 0.000 1.215 621 Y HN 0.506 8.786 8.280 -0.000 0.000 0.451 622 N N 2.855 121.599 118.700 0.074 0.000 2.504 622 N HA 0.211 4.951 4.740 0.001 0.000 0.280 622 N C -1.402 174.202 175.510 0.157 0.000 1.052 622 N CA -0.606 52.498 53.050 0.089 0.000 0.887 622 N CB 2.386 40.890 38.487 0.028 0.000 1.323 622 N HN 0.679 9.059 8.380 -0.000 0.000 0.509 623 E N 1.926 122.242 120.200 0.194 0.000 2.195 623 E HA 0.540 4.890 4.350 0.001 0.000 0.271 623 E C -1.250 175.376 176.600 0.044 0.000 0.923 623 E CA -0.552 55.972 56.400 0.207 0.000 0.790 623 E CB 1.916 31.842 29.700 0.377 0.000 1.155 623 E HN 0.478 8.838 8.360 -0.000 0.000 0.402 624 M N 3.783 123.341 119.600 -0.070 0.000 2.204 624 M HA 0.702 5.182 4.480 0.001 0.000 0.293 624 M C -0.816 175.252 176.300 -0.386 0.000 0.994 624 M CA -0.241 54.894 55.300 -0.276 0.000 0.925 624 M CB 1.490 34.007 32.600 -0.138 0.000 1.577 624 M HN 0.633 8.923 8.290 -0.000 0.000 0.439 625 G N 2.652 110.944 108.800 -0.846 0.000 2.871 625 G HA2 0.687 4.647 3.960 0.001 0.000 0.282 625 G HA3 0.687 4.647 3.960 0.001 0.000 0.282 625 G C -2.121 172.622 174.900 -0.262 0.000 1.212 625 G CA -0.340 44.491 45.100 -0.448 0.000 0.812 625 G HN 0.760 9.050 8.290 -0.000 0.000 0.547 626 D N -2.521 117.965 120.400 0.143 0.000 2.639 626 D HA 0.570 5.211 4.640 0.001 0.000 0.271 626 D C -1.296 175.187 176.300 0.304 0.000 1.254 626 D CA -0.611 53.544 54.000 0.258 0.000 0.810 626 D CB 2.017 42.903 40.800 0.144 0.000 1.351 626 D HN 0.541 8.911 8.370 -0.000 0.000 0.427 627 V N 0.685 120.796 119.914 0.329 0.000 2.760 627 V HA 0.507 4.627 4.120 0.001 0.000 0.309 627 V C -1.021 175.320 176.094 0.411 0.000 1.077 627 V CA -0.674 61.796 62.300 0.283 0.000 0.910 627 V CB 1.898 33.876 31.823 0.258 0.000 1.008 627 V HN 0.897 9.087 8.190 -0.000 0.000 0.424 628 D N 1.344 121.907 120.400 0.272 0.000 2.562 628 D HA 0.057 4.697 4.640 0.001 0.000 0.246 628 D C 0.250 176.701 176.300 0.250 0.000 1.347 628 D CA -0.230 53.988 54.000 0.363 0.000 0.800 628 D CB 0.341 41.278 40.800 0.227 0.000 1.111 628 D HN 0.526 8.896 8.370 -0.000 0.000 0.508 629 Q N 0.671 120.487 119.800 0.025 0.000 3.006 629 Q HA 0.316 4.656 4.340 0.001 0.000 0.260 629 Q C -1.001 174.889 176.000 -0.183 0.000 1.356 629 Q CA -0.236 55.554 55.803 -0.022 0.000 1.070 629 Q CB 0.072 28.796 28.738 -0.024 0.000 1.507 629 Q HN 0.162 8.432 8.270 -0.000 0.000 0.568 630 F N 1.179 121.135 119.950 0.010 0.000 2.470 630 F HA 0.445 4.972 4.527 0.001 0.000 0.329 630 F C -1.793 173.903 175.800 -0.174 0.000 1.072 630 F CA -2.814 55.047 58.000 -0.233 0.000 0.989 630 F CB 0.779 39.744 39.000 -0.059 0.000 1.193 630 F HN 0.229 8.529 8.300 -0.000 0.000 0.481 631 P HA 0.164 4.584 4.420 -0.000 0.000 0.271 631 P C -2.617 174.872 177.300 0.316 0.000 1.216 631 P CA -1.157 62.000 63.100 0.094 0.000 0.776 631 P CB -0.171 31.561 31.700 0.054 0.000 0.881 632 P HA 0.024 4.444 4.420 -0.000 0.000 0.264 632 P C -1.947 175.271 177.300 -0.136 0.000 1.183 632 P CA -1.058 62.064 63.100 0.037 0.000 0.763 632 P CB -0.444 31.259 31.700 0.005 0.000 0.807 633 P HA -0.125 4.295 4.420 -0.000 0.000 0.228 633 P C 0.670 177.425 177.300 -0.909 0.000 1.151 633 P CA 1.250 63.551 63.100 -1.331 0.000 0.770 633 P CB -0.017 31.064 31.700 -1.032 0.000 0.786 634 E N -0.895 119.065 120.200 -0.400 0.000 2.285 634 E HA -0.076 4.274 4.350 0.001 0.000 0.194 634 E C 1.664 178.215 176.600 -0.083 0.000 0.997 634 E CA 1.303 57.579 56.400 -0.206 0.000 0.845 634 E CB -1.431 28.199 29.700 -0.117 0.000 0.782 634 E HN 0.320 8.680 8.360 -0.000 0.000 0.491 635 T N -2.546 111.997 114.554 -0.018 0.000 3.129 635 T HA -0.039 4.312 4.350 0.001 0.000 0.251 635 T C 0.791 175.662 174.700 0.286 0.000 1.117 635 T CA -0.204 61.973 62.100 0.128 0.000 1.034 635 T CB -0.290 68.664 68.868 0.143 0.000 0.968 635 T HN 0.120 8.360 8.240 -0.000 0.000 0.526 636 W N 2.100 123.400 121.300 -0.001 0.000 2.465 636 W HA 0.336 4.996 4.660 0.001 0.000 0.268 636 W C 2.369 178.896 176.519 0.013 0.000 1.242 636 W CA -0.022 57.326 57.345 0.006 0.000 1.248 636 W CB -1.075 28.384 29.460 -0.002 0.000 1.118 636 W HN 0.464 8.644 8.180 -0.000 0.000 0.587 637 G N -0.455 108.477 108.800 0.220 0.000 2.453 637 G HA2 -0.133 3.827 3.960 0.001 0.000 0.215 637 G HA3 -0.133 3.827 3.960 0.001 0.000 0.215 637 G C 1.160 176.118 174.900 0.097 0.000 1.147 637 G CA 0.909 46.085 45.100 0.127 0.000 0.802 637 G HN 0.220 8.510 8.290 -0.000 0.000 0.535 638 S N 0.358 116.118 115.700 0.099 0.000 2.667 638 S HA 0.590 5.060 4.470 0.001 0.000 0.251 638 S C 0.330 174.975 174.600 0.076 0.000 1.075 638 S CA -0.582 57.663 58.200 0.074 0.000 1.130 638 S CB -0.437 62.799 63.200 0.060 0.000 0.795 638 S HN 0.183 8.493 8.310 -0.000 0.000 0.462 639 L N 0.000 121.272 121.223 0.081 0.000 2.949 639 L HA 0.000 4.340 4.340 0.001 0.000 0.249 639 L CA 0.000 54.884 54.840 0.073 0.000 0.813 639 L CB 0.000 42.111 42.059 0.086 0.000 0.961 639 L HN 0.000 8.230 8.230 -0.000 0.000 0.502