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 3n4p_1_D DATA FIRST_RESID 429 DATA SEQUENCE LITDQSREEF DILRYSTLNT NAYDYFGKTL YVYLDPAXXX XXXXXXTGVA DATA SEQUENCE AVGAYRHQFL IYGLEHFFXX XXXESSEVAI AECAAHMIIS VLSLHPYLDE DATA SEQUENCE LRIAVEGNTN QAAAVRIACL IRQSVQSSTL IRVLFYHTPD QNHIEQPFYL DATA SEQUENCE MGRDKALAVE QFISRFNSGY IKASQELVSY TIKLSHDPIE YLLEQIQNLH DATA SEQUENCE RXXXXXXXXX XXXXXXXXXX XDDLIIAVIM ATYLCDDIHA IRFRVS 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 429 L HA 0.000 4.340 4.340 0.000 0.000 0.249 429 L C 0.000 176.856 176.870 -0.024 0.000 1.165 429 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 429 L CB 0.000 42.061 42.059 0.004 0.000 0.961 430 I N 2.909 123.451 120.570 -0.047 0.000 2.498 430 I HA 0.383 4.487 4.170 -0.110 0.000 0.301 430 I C 0.740 176.852 176.117 -0.007 0.000 0.984 430 I CA -0.193 61.077 61.300 -0.051 0.000 1.204 430 I CB 2.104 40.006 38.000 -0.163 0.000 1.362 430 I HN 0.549 8.759 8.210 0.000 0.000 0.471 431 T N 3.305 117.884 114.554 0.042 0.000 2.918 431 T HA 0.107 4.391 4.350 -0.110 0.000 0.283 431 T C 0.537 175.273 174.700 0.059 0.000 1.001 431 T CA -0.495 61.629 62.100 0.041 0.000 1.041 431 T CB 0.973 69.859 68.868 0.031 0.000 1.028 431 T HN 0.550 8.790 8.240 0.000 0.000 0.511 432 D N 1.108 121.532 120.400 0.040 0.000 2.077 432 D HA -0.163 4.411 4.640 -0.110 0.000 0.196 432 D C 2.184 178.518 176.300 0.057 0.000 0.986 432 D CA 1.128 55.157 54.000 0.047 0.000 0.829 432 D CB -0.354 40.464 40.800 0.031 0.000 0.983 432 D HN 0.711 9.081 8.370 0.000 0.000 0.453 433 Q N 0.793 120.614 119.800 0.036 0.000 2.226 433 Q HA -0.094 4.180 4.340 -0.110 0.000 0.204 433 Q C 1.880 177.897 176.000 0.028 0.000 0.975 433 Q CA 1.439 57.257 55.803 0.025 0.000 0.866 433 Q CB -0.362 28.378 28.738 0.004 0.000 0.915 433 Q HN 0.071 8.341 8.270 0.000 0.000 0.440 434 S N 0.723 116.449 115.700 0.044 0.000 2.368 434 S HA -0.027 4.377 4.470 -0.110 0.000 0.224 434 S C 1.917 176.609 174.600 0.153 0.000 1.029 434 S CA 0.978 59.198 58.200 0.034 0.000 0.988 434 S CB -0.055 63.210 63.200 0.107 0.000 0.838 434 S HN 0.433 8.743 8.310 0.000 0.000 0.462 435 R N 0.870 121.528 120.500 0.263 0.000 2.115 435 R HA -0.037 4.237 4.340 -0.110 0.000 0.230 435 R C 2.207 178.653 176.300 0.242 0.000 1.111 435 R CA 1.214 57.504 56.100 0.317 0.000 0.976 435 R CB -0.240 30.180 30.300 0.199 0.000 0.870 435 R HN 0.547 8.817 8.270 0.000 0.000 0.445 436 E N 0.593 120.878 120.200 0.141 0.000 2.017 436 E HA -0.220 4.064 4.350 -0.110 0.000 0.193 436 E C 1.896 178.545 176.600 0.081 0.000 0.997 436 E CA 1.045 57.501 56.400 0.094 0.000 0.804 436 E CB -0.052 29.679 29.700 0.053 0.000 0.757 436 E HN 0.149 8.509 8.360 0.000 0.000 0.448 437 E N 0.764 120.998 120.200 0.056 0.000 2.085 437 E HA -0.193 4.091 4.350 -0.110 0.000 0.194 437 E C 1.661 178.273 176.600 0.020 0.000 0.994 437 E CA 0.809 57.214 56.400 0.009 0.000 0.801 437 E CB -0.355 29.328 29.700 -0.028 0.000 0.743 437 E HN 0.190 8.550 8.360 0.000 0.000 0.453 438 F N 1.368 121.261 119.950 -0.096 0.000 2.063 438 F HA -0.276 4.184 4.527 -0.111 0.000 0.298 438 F C 2.059 177.865 175.800 0.009 0.000 1.109 438 F CA 2.317 60.282 58.000 -0.059 0.000 1.212 438 F CB -0.622 38.400 39.000 0.037 0.000 0.973 438 F HN 0.116 8.416 8.300 0.000 0.000 0.480 439 D N 0.038 120.491 120.400 0.087 0.000 2.117 439 D HA -0.175 4.399 4.640 -0.110 0.000 0.197 439 D C 2.042 178.296 176.300 -0.077 0.000 0.987 439 D CA 1.769 55.772 54.000 0.005 0.000 0.829 439 D CB -0.243 40.609 40.800 0.088 0.000 0.961 439 D HN 0.429 8.799 8.370 0.000 0.000 0.460 440 I N -0.417 120.118 120.570 -0.059 0.000 3.783 440 I HA 0.112 4.216 4.170 -0.110 0.000 0.310 440 I C 0.328 176.386 176.117 -0.098 0.000 1.274 440 I CA 0.022 61.285 61.300 -0.062 0.000 1.294 440 I CB 0.873 38.851 38.000 -0.037 0.000 1.051 440 I HN -0.015 8.195 8.210 0.000 0.000 0.435 441 L N 2.362 123.499 121.223 -0.144 0.000 2.442 441 L HA 0.463 4.737 4.340 -0.110 0.000 0.261 441 L C -0.802 175.917 176.870 -0.253 0.000 1.000 441 L CA -0.282 54.451 54.840 -0.178 0.000 0.882 441 L CB 0.697 42.655 42.059 -0.167 0.000 1.207 441 L HN 0.122 8.352 8.230 0.000 0.000 0.443 442 R N 2.511 122.871 120.500 -0.233 0.000 2.778 442 R HA 0.456 4.730 4.340 -0.110 0.000 0.277 442 R C -1.288 174.885 176.300 -0.212 0.000 0.977 442 R CA -0.835 55.130 56.100 -0.223 0.000 0.950 442 R CB 2.008 32.225 30.300 -0.138 0.000 1.165 442 R HN 0.251 8.521 8.270 0.000 0.000 0.474 443 Y N 0.298 120.559 120.300 -0.065 0.000 2.425 443 Y HA 0.032 4.516 4.550 -0.109 0.000 0.331 443 Y C 0.842 176.752 175.900 0.016 0.000 1.157 443 Y CA 0.588 58.661 58.100 -0.044 0.000 1.372 443 Y CB 1.226 39.659 38.460 -0.044 0.000 1.253 443 Y HN 0.400 8.680 8.280 0.000 0.000 0.536 444 S N 1.495 117.322 115.700 0.212 0.000 2.423 444 S HA 0.138 4.542 4.470 -0.110 0.000 0.317 444 S C 0.633 175.375 174.600 0.236 0.000 1.065 444 S CA -0.648 57.653 58.200 0.169 0.000 1.111 444 S CB 0.184 63.442 63.200 0.097 0.000 0.968 444 S HN 0.830 9.140 8.310 0.000 0.000 0.474 445 T N 1.973 116.687 114.554 0.266 0.000 3.040 445 T HA 0.203 4.487 4.350 -0.110 0.000 0.250 445 T C 0.998 175.854 174.700 0.259 0.000 1.058 445 T CA 0.050 62.363 62.100 0.356 0.000 0.988 445 T CB -0.143 69.062 68.868 0.562 0.000 0.993 445 T HN 0.528 8.768 8.240 0.000 0.000 0.519 446 L N 0.183 121.504 121.223 0.164 0.000 2.857 446 L HA 0.463 4.737 4.340 -0.110 0.000 0.249 446 L C 1.482 178.405 176.870 0.088 0.000 1.172 446 L CA -0.277 54.630 54.840 0.112 0.000 0.980 446 L CB -0.314 41.778 42.059 0.055 0.000 1.299 446 L HN 0.024 8.254 8.230 0.000 0.000 0.535 447 N N -0.249 118.508 118.700 0.096 0.000 2.387 447 N HA -0.017 4.657 4.740 -0.110 0.000 0.176 447 N C 1.114 176.647 175.510 0.038 0.000 1.022 447 N CA 0.500 53.587 53.050 0.061 0.000 0.883 447 N CB 0.291 38.815 38.487 0.061 0.000 1.019 447 N HN 0.146 8.526 8.380 0.000 0.000 0.435 448 T N 0.491 115.077 114.554 0.054 0.000 2.918 448 T HA 0.150 4.434 4.350 -0.110 0.000 0.302 448 T C 0.782 175.366 174.700 -0.192 0.000 1.045 448 T CA 0.002 62.085 62.100 -0.028 0.000 1.114 448 T CB 0.445 69.336 68.868 0.038 0.000 0.965 448 T HN 0.195 8.435 8.240 0.000 0.000 0.540 449 N N 2.053 120.573 118.700 -0.300 0.000 2.197 449 N HA 0.270 4.944 4.740 -0.110 0.000 0.201 449 N C -0.161 174.849 175.510 -0.834 0.000 1.148 449 N CA -0.431 52.334 53.050 -0.475 0.000 0.883 449 N CB 0.678 39.037 38.487 -0.213 0.000 1.012 449 N HN 0.602 8.982 8.380 0.000 0.000 0.507 450 A N 0.624 123.071 122.820 -0.621 0.000 2.273 450 A HA 0.426 4.680 4.320 -0.110 0.000 0.315 450 A C -0.779 176.675 177.584 -0.217 0.000 1.256 450 A CA -0.470 51.344 52.037 -0.372 0.000 0.851 450 A CB 0.152 19.090 19.000 -0.105 0.000 1.172 450 A HN 0.304 8.454 8.150 0.000 0.000 0.508 451 Y N 0.792 121.104 120.300 0.020 0.000 2.531 451 Y HA 0.053 4.538 4.550 -0.108 0.000 0.249 451 Y C 0.907 176.881 175.900 0.123 0.000 1.168 451 Y CA -0.398 57.689 58.100 -0.021 0.000 1.226 451 Y CB 0.659 38.982 38.460 -0.229 0.000 1.177 451 Y HN 0.679 8.959 8.280 0.000 0.000 0.527 452 D N -0.056 120.434 120.400 0.149 0.000 2.144 452 D HA -0.180 4.394 4.640 -0.110 0.000 0.199 452 D C 0.917 177.102 176.300 -0.193 0.000 0.984 452 D CA 1.730 55.667 54.000 -0.105 0.000 0.834 452 D CB -0.147 40.439 40.800 -0.357 0.000 0.955 452 D HN 0.375 8.745 8.370 0.000 0.000 0.465 453 Y N -1.213 119.120 120.300 0.054 0.000 2.461 453 Y HA 0.225 4.709 4.550 -0.110 0.000 0.277 453 Y C 0.167 175.907 175.900 -0.268 0.000 1.182 453 Y CA -0.375 57.618 58.100 -0.179 0.000 1.276 453 Y CB -0.275 37.980 38.460 -0.342 0.000 1.087 453 Y HN -0.183 8.097 8.280 0.000 0.000 0.519 454 F N -0.094 119.876 119.950 0.034 0.000 2.377 454 F HA 0.515 4.975 4.527 -0.111 0.000 0.328 454 F C 1.257 177.097 175.800 0.066 0.000 1.094 454 F CA -1.050 56.987 58.000 0.062 0.000 1.093 454 F CB 0.692 39.660 39.000 -0.053 0.000 1.214 454 F HN -0.079 8.221 8.300 0.000 0.000 0.518 455 G N 1.556 110.558 108.800 0.336 0.000 2.442 455 G HA2 0.243 4.137 3.960 -0.110 0.000 0.249 455 G HA3 0.243 4.137 3.960 -0.110 0.000 0.249 455 G C 0.116 175.219 174.900 0.339 0.000 1.263 455 G CA -0.419 44.843 45.100 0.269 0.000 0.846 455 G HN 0.681 8.971 8.290 0.000 0.000 0.555 456 K N -0.045 120.469 120.400 0.191 0.000 2.358 456 K HA 0.176 4.431 4.320 -0.110 0.000 0.197 456 K C 0.727 177.315 176.600 -0.019 0.000 1.025 456 K CA 0.283 56.631 56.287 0.101 0.000 1.104 456 K CB 0.883 33.414 32.500 0.053 0.000 0.855 456 K HN 0.432 8.682 8.250 0.000 0.000 0.531 457 T N 1.076 115.633 114.554 0.006 0.000 2.795 457 T HA 0.310 4.594 4.350 -0.110 0.000 0.282 457 T C -0.681 173.958 174.700 -0.102 0.000 0.980 457 T CA -0.560 61.452 62.100 -0.147 0.000 1.012 457 T CB 1.046 69.756 68.868 -0.263 0.000 0.936 457 T HN 0.016 8.256 8.240 0.000 0.000 0.457 458 L N 4.299 125.380 121.223 -0.237 0.000 2.264 458 L HA 0.411 4.685 4.340 -0.110 0.000 0.289 458 L C -1.061 175.650 176.870 -0.266 0.000 1.044 458 L CA -0.741 54.010 54.840 -0.149 0.000 0.807 458 L CB 0.437 42.375 42.059 -0.202 0.000 1.192 458 L HN 0.705 8.935 8.230 0.000 0.000 0.425 459 Y N 3.623 123.914 120.300 -0.014 0.000 2.326 459 Y HA 0.389 4.873 4.550 -0.109 0.000 0.337 459 Y C 0.162 176.090 175.900 0.047 0.000 1.023 459 Y CA -0.469 57.618 58.100 -0.021 0.000 1.143 459 Y CB 1.630 40.097 38.460 0.012 0.000 1.183 459 Y HN 0.173 8.453 8.280 0.000 0.000 0.485 460 V N 4.602 124.608 119.914 0.153 0.000 2.540 460 V HA 0.307 4.361 4.120 -0.110 0.000 0.302 460 V C -1.303 174.931 176.094 0.233 0.000 1.035 460 V CA -1.266 61.132 62.300 0.163 0.000 0.873 460 V CB 1.688 33.558 31.823 0.079 0.000 0.992 460 V HN 0.619 8.809 8.190 0.000 0.000 0.428 461 Y N 6.312 126.667 120.300 0.091 0.000 2.376 461 Y HA 0.809 5.300 4.550 -0.099 0.000 0.340 461 Y C -0.690 175.250 175.900 0.067 0.000 0.965 461 Y CA -0.911 57.228 58.100 0.065 0.000 1.078 461 Y CB 1.709 40.175 38.460 0.010 0.000 1.193 461 Y HN 0.671 8.951 8.280 0.000 0.000 0.452 462 L N 3.241 124.221 121.223 -0.404 0.000 2.381 462 L HA 0.725 4.999 4.340 -0.110 0.000 0.268 462 L C -1.629 174.886 176.870 -0.591 0.000 0.997 462 L CA -1.006 53.635 54.840 -0.332 0.000 0.818 462 L CB 2.224 44.215 42.059 -0.113 0.000 1.310 462 L HN 0.527 8.757 8.230 0.000 0.000 0.416 463 D N 3.457 123.672 120.400 -0.309 0.000 2.461 463 D HA 0.461 5.035 4.640 -0.110 0.000 0.240 463 D C -2.590 173.671 176.300 -0.065 0.000 1.094 463 D CA -1.837 52.058 54.000 -0.175 0.000 0.868 463 D CB 1.628 42.432 40.800 0.006 0.000 1.062 463 D HN 0.395 8.765 8.370 0.000 0.000 0.530 464 P HA 0.330 4.750 4.420 0.000 0.000 0.276 464 P C -0.755 176.532 177.300 -0.022 0.000 1.243 464 P CA -0.465 62.616 63.100 -0.032 0.000 0.768 464 P CB 1.312 32.990 31.700 -0.036 0.000 0.856 476 G N 2.158 111.040 108.800 0.136 0.000 2.410 476 G HA2 0.728 4.622 3.960 -0.110 0.000 0.330 476 G HA3 0.728 4.622 3.960 -0.110 0.000 0.330 476 G C -0.945 174.032 174.900 0.128 0.000 1.142 476 G CA -0.727 44.477 45.100 0.173 0.000 0.902 476 G HN 0.999 9.289 8.290 0.000 0.000 0.491 477 V N -0.001 119.999 119.914 0.144 0.000 2.808 477 V HA 0.795 4.849 4.120 -0.110 0.000 0.308 477 V C -0.105 176.082 176.094 0.154 0.000 1.099 477 V CA -0.757 61.621 62.300 0.130 0.000 0.920 477 V CB 1.491 33.378 31.823 0.106 0.000 1.014 477 V HN 1.279 9.469 8.190 0.000 0.000 0.425 478 A N 2.923 125.846 122.820 0.173 0.000 2.422 478 A HA 1.004 5.258 4.320 -0.110 0.000 0.302 478 A C -0.485 177.207 177.584 0.180 0.000 1.041 478 A CA -0.237 51.902 52.037 0.169 0.000 0.708 478 A CB 1.886 20.976 19.000 0.151 0.000 1.257 478 A HN 1.647 9.797 8.150 0.000 0.000 0.414 479 A N 1.475 124.407 122.820 0.187 0.000 2.331 479 A HA 0.791 5.045 4.320 -0.110 0.000 0.320 479 A C -0.803 176.947 177.584 0.277 0.000 1.138 479 A CA -0.506 51.654 52.037 0.205 0.000 0.790 479 A CB 1.176 20.274 19.000 0.164 0.000 1.206 479 A HN 1.366 9.516 8.150 0.000 0.000 0.470 480 V N 0.776 120.881 119.914 0.319 0.000 3.130 480 V HA 0.928 4.982 4.120 -0.110 0.000 0.310 480 V C 0.486 176.873 176.094 0.489 0.000 1.158 480 V CA 0.244 62.757 62.300 0.355 0.000 1.029 480 V CB 2.613 34.583 31.823 0.244 0.000 1.057 480 V HN 1.515 9.705 8.190 0.000 0.000 0.436 481 G N 0.540 109.636 108.800 0.495 0.000 2.649 481 G HA2 0.796 4.690 3.960 -0.110 0.000 0.290 481 G HA3 0.796 4.690 3.960 -0.110 0.000 0.290 481 G C -1.411 173.730 174.900 0.402 0.000 1.426 481 G CA -0.065 45.374 45.100 0.567 0.000 0.794 481 G HN 1.108 9.398 8.290 0.000 0.000 0.483 482 A N -0.755 122.245 122.820 0.301 0.000 2.325 482 A HA 0.747 5.001 4.320 -0.110 0.000 0.333 482 A C -1.589 175.984 177.584 -0.018 0.000 1.155 482 A CA -0.606 51.450 52.037 0.031 0.000 0.814 482 A CB 1.296 20.233 19.000 -0.104 0.000 1.206 482 A HN 1.440 9.590 8.150 0.000 0.000 0.482 483 Y N 2.998 123.084 120.300 -0.357 0.000 2.363 483 Y HA 0.511 4.995 4.550 -0.111 0.000 0.325 483 Y C 0.703 176.340 175.900 -0.438 0.000 0.984 483 Y CA -0.397 57.397 58.100 -0.509 0.000 1.248 483 Y CB 0.525 38.507 38.460 -0.797 0.000 1.116 483 Y HN 1.099 9.379 8.280 0.000 0.000 0.470 484 R N 1.609 121.549 120.500 -0.934 0.000 3.910 484 R HA -0.333 3.941 4.340 -0.110 0.000 0.415 484 R C -0.217 175.639 176.300 -0.739 0.000 0.241 484 R CA 1.899 57.518 56.100 -0.802 0.000 1.327 484 R CB -1.043 28.743 30.300 -0.857 0.000 1.012 484 R HN 0.869 9.139 8.270 0.000 0.000 0.557 485 H N 1.587 120.383 119.070 -0.457 0.000 2.567 485 H HA 0.251 4.741 4.556 -0.110 0.000 0.294 485 H C 0.279 175.234 175.328 -0.621 0.000 1.050 485 H CA 0.271 56.030 56.048 -0.481 0.000 1.168 485 H CB 0.193 29.718 29.762 -0.396 0.000 1.422 485 H HN 0.174 8.454 8.280 0.000 0.000 0.562 486 Q N -0.561 118.931 119.800 -0.514 0.000 2.712 486 Q HA 0.518 4.792 4.340 -0.110 0.000 0.267 486 Q C -1.031 174.618 176.000 -0.586 0.000 1.062 486 Q CA -0.978 54.589 55.803 -0.393 0.000 0.888 486 Q CB 1.990 30.729 28.738 0.000 0.000 1.374 486 Q HN 0.111 8.381 8.270 0.000 0.000 0.498 487 F N 0.891 120.920 119.950 0.132 0.000 2.588 487 F HA 0.502 4.963 4.527 -0.110 0.000 0.310 487 F C -1.174 174.706 175.800 0.133 0.000 1.082 487 F CA -1.116 56.950 58.000 0.109 0.000 0.929 487 F CB 1.647 40.728 39.000 0.134 0.000 1.254 487 F HN 0.255 8.555 8.300 0.000 0.000 0.455 488 L N 1.425 122.784 121.223 0.226 0.000 2.422 488 L HA 0.717 4.991 4.340 -0.110 0.000 0.264 488 L C -1.056 175.774 176.870 -0.066 0.000 0.984 488 L CA -1.644 53.227 54.840 0.051 0.000 0.819 488 L CB 0.981 42.905 42.059 -0.225 0.000 1.330 488 L HN 0.497 8.727 8.230 0.000 0.000 0.410 489 I N 2.581 123.157 120.570 0.010 0.000 2.321 489 I HA 0.295 4.399 4.170 -0.110 0.000 0.291 489 I C -0.024 176.059 176.117 -0.057 0.000 0.998 489 I CA -0.209 61.127 61.300 0.059 0.000 1.227 489 I CB 1.105 39.230 38.000 0.208 0.000 1.368 489 I HN 0.602 8.812 8.210 0.000 0.000 0.466 490 Y N 4.396 124.748 120.300 0.087 0.000 2.476 490 Y HA 0.346 4.830 4.550 -0.110 0.000 0.283 490 Y C 1.413 177.345 175.900 0.053 0.000 1.109 490 Y CA 0.009 58.115 58.100 0.010 0.000 1.246 490 Y CB 0.423 38.810 38.460 -0.121 0.000 1.068 490 Y HN 0.580 8.860 8.280 0.000 0.000 0.552 491 G N -0.611 108.329 108.800 0.232 0.000 2.677 491 G HA2 0.656 4.550 3.960 -0.110 0.000 0.291 491 G HA3 0.656 4.550 3.960 -0.110 0.000 0.291 491 G C -2.092 172.905 174.900 0.162 0.000 1.435 491 G CA -0.722 44.480 45.100 0.170 0.000 0.826 491 G HN -0.062 8.228 8.290 0.000 0.000 0.491 492 L N 0.340 121.652 121.223 0.148 0.000 2.611 492 L HA 0.515 4.789 4.340 -0.110 0.000 0.260 492 L C -1.164 175.806 176.870 0.166 0.000 0.924 492 L CA -0.893 54.042 54.840 0.158 0.000 0.901 492 L CB 2.550 44.708 42.059 0.165 0.000 1.369 492 L HN 0.440 8.670 8.230 0.000 0.000 0.415 493 E N 1.336 121.646 120.200 0.184 0.000 2.343 493 E HA 0.414 4.698 4.350 -0.110 0.000 0.270 493 E C -1.542 175.227 176.600 0.282 0.000 0.895 493 E CA -0.685 55.847 56.400 0.221 0.000 0.767 493 E CB 3.325 33.150 29.700 0.208 0.000 1.248 493 E HN 0.557 8.917 8.360 0.000 0.000 0.440 494 H N 1.838 121.009 119.070 0.168 0.000 2.906 494 H HA 0.359 4.849 4.556 -0.111 0.000 0.324 494 H C -1.598 173.816 175.328 0.144 0.000 0.973 494 H CA -0.504 55.617 56.048 0.123 0.000 1.321 494 H CB 0.740 30.626 29.762 0.207 0.000 1.535 494 H HN 0.356 8.636 8.280 0.000 0.000 0.518 495 F N 4.824 124.614 119.950 -0.266 0.000 2.579 495 F HA 0.535 4.998 4.527 -0.107 0.000 0.324 495 F C -1.710 173.812 175.800 -0.463 0.000 1.058 495 F CA -0.530 57.373 58.000 -0.161 0.000 0.944 495 F CB 1.208 40.179 39.000 -0.050 0.000 1.245 495 F HN 0.374 8.674 8.300 0.000 0.000 0.477 503 S N 0.114 115.824 115.700 0.016 0.000 2.409 503 S HA -0.295 4.109 4.470 -0.110 0.000 0.237 503 S C 2.022 176.649 174.600 0.045 0.000 1.060 503 S CA 2.196 60.412 58.200 0.026 0.000 1.052 503 S CB -0.158 63.062 63.200 0.032 0.000 0.871 503 S HN 0.522 8.832 8.310 0.000 0.000 0.465 504 S N 2.048 117.781 115.700 0.056 0.000 2.359 504 S HA -0.262 4.142 4.470 -0.110 0.000 0.223 504 S C 1.645 176.281 174.600 0.059 0.000 1.039 504 S CA 1.464 59.718 58.200 0.091 0.000 1.042 504 S CB -0.776 62.470 63.200 0.075 0.000 0.915 504 S HN 0.641 8.951 8.310 0.000 0.000 0.439 505 E N 1.003 121.217 120.200 0.023 0.000 2.065 505 E HA -0.165 4.119 4.350 -0.110 0.000 0.201 505 E C 2.225 178.815 176.600 -0.016 0.000 1.016 505 E CA 1.663 58.061 56.400 -0.003 0.000 0.818 505 E CB -0.653 29.039 29.700 -0.013 0.000 0.749 505 E HN 0.427 8.787 8.360 0.000 0.000 0.453 506 V N 1.335 121.242 119.914 -0.012 0.000 2.295 506 V HA -0.283 3.771 4.120 -0.110 0.000 0.246 506 V C 2.372 178.435 176.094 -0.053 0.000 1.049 506 V CA 1.897 64.181 62.300 -0.027 0.000 1.024 506 V CB -0.832 30.981 31.823 -0.017 0.000 0.648 506 V HN 0.354 8.544 8.190 0.000 0.000 0.447 507 A N 0.757 123.563 122.820 -0.023 0.000 1.933 507 A HA -0.171 4.083 4.320 -0.110 0.000 0.218 507 A C 2.152 179.524 177.584 -0.353 0.000 1.175 507 A CA 2.087 54.084 52.037 -0.067 0.000 0.628 507 A CB -0.559 18.550 19.000 0.182 0.000 0.814 507 A HN 0.659 8.809 8.150 0.000 0.000 0.444 508 I N -2.585 117.843 120.570 -0.236 0.000 2.353 508 I HA -0.026 4.078 4.170 -0.110 0.000 0.248 508 I C 2.519 178.506 176.117 -0.216 0.000 1.119 508 I CA 1.310 62.416 61.300 -0.322 0.000 1.417 508 I CB -1.224 36.724 38.000 -0.087 0.000 1.078 508 I HN 0.203 8.413 8.210 0.000 0.000 0.421 509 A N 1.759 124.506 122.820 -0.122 0.000 1.892 509 A HA -0.209 4.045 4.320 -0.110 0.000 0.218 509 A C 2.293 179.825 177.584 -0.087 0.000 1.188 509 A CA 1.965 53.959 52.037 -0.071 0.000 0.631 509 A CB -0.674 18.301 19.000 -0.043 0.000 0.822 509 A HN 0.522 8.672 8.150 0.000 0.000 0.447 510 E N -0.849 119.275 120.200 -0.128 0.000 2.150 510 E HA -0.155 4.129 4.350 -0.110 0.000 0.193 510 E C 2.174 178.684 176.600 -0.149 0.000 0.985 510 E CA 1.120 57.447 56.400 -0.122 0.000 0.814 510 E CB -0.556 29.064 29.700 -0.133 0.000 0.752 510 E HN 0.728 9.088 8.360 0.000 0.000 0.466 511 C N 0.797 119.933 119.300 -0.274 0.000 2.440 511 C HA 0.087 4.481 4.460 -0.110 0.000 0.278 511 C C 2.863 177.824 174.990 -0.047 0.000 1.295 511 C CA 1.104 59.971 59.018 -0.251 0.000 1.738 511 C CB -0.775 26.584 27.740 -0.634 0.000 1.987 511 C HN 0.407 8.637 8.230 0.000 0.000 0.492 512 A N 0.736 123.515 122.820 -0.068 0.000 1.898 512 A HA 0.212 4.466 4.320 -0.110 0.000 0.216 512 A C 2.554 180.167 177.584 0.048 0.000 1.181 512 A CA 2.054 54.098 52.037 0.011 0.000 0.620 512 A CB -1.257 17.741 19.000 -0.002 0.000 0.819 512 A HN 0.899 9.049 8.150 0.000 0.000 0.442 513 A N -1.125 121.718 122.820 0.037 0.000 1.877 513 A HA -0.234 4.020 4.320 -0.110 0.000 0.216 513 A C 2.088 179.720 177.584 0.080 0.000 1.186 513 A CA 1.782 53.848 52.037 0.049 0.000 0.620 513 A CB -1.134 17.886 19.000 0.034 0.000 0.822 513 A HN 0.758 8.908 8.150 0.000 0.000 0.443 514 H N -0.741 118.308 119.070 -0.035 0.000 2.265 514 H HA -0.233 4.256 4.556 -0.112 0.000 0.293 514 H C 2.164 177.529 175.328 0.061 0.000 1.089 514 H CA 2.364 58.386 56.048 -0.042 0.000 1.244 514 H CB -0.191 29.502 29.762 -0.114 0.000 1.355 514 H HN 0.556 8.836 8.280 0.000 0.000 0.485 515 M N 0.461 120.137 119.600 0.127 0.000 2.117 515 M HA -0.157 4.257 4.480 -0.110 0.000 0.262 515 M C 2.183 178.520 176.300 0.061 0.000 1.065 515 M CA 1.610 56.991 55.300 0.136 0.000 1.114 515 M CB -0.225 32.477 32.600 0.169 0.000 1.361 515 M HN 0.285 8.575 8.290 0.000 0.000 0.408 516 I N 0.805 121.399 120.570 0.040 0.000 2.127 516 I HA -0.348 3.756 4.170 -0.110 0.000 0.241 516 I C 2.379 178.479 176.117 -0.028 0.000 1.075 516 I CA 1.604 62.903 61.300 -0.002 0.000 1.334 516 I CB -0.513 37.483 38.000 -0.006 0.000 1.040 516 I HN 0.361 8.571 8.210 0.000 0.000 0.405 517 I N 0.248 120.804 120.570 -0.023 0.000 2.208 517 I HA -0.290 3.814 4.170 -0.110 0.000 0.245 517 I C 2.579 178.668 176.117 -0.047 0.000 1.097 517 I CA 1.441 62.718 61.300 -0.038 0.000 1.363 517 I CB -0.444 37.542 38.000 -0.023 0.000 1.051 517 I HN 0.179 8.389 8.210 0.000 0.000 0.413 518 S N 0.363 116.037 115.700 -0.042 0.000 2.368 518 S HA -0.102 4.302 4.470 -0.110 0.000 0.224 518 S C 2.144 176.750 174.600 0.010 0.000 1.029 518 S CA 0.968 59.160 58.200 -0.013 0.000 0.988 518 S CB -0.392 62.833 63.200 0.040 0.000 0.838 518 S HN 0.216 8.526 8.310 0.000 0.000 0.462 519 V N 2.566 122.500 119.914 0.034 0.000 2.287 519 V HA -0.188 3.866 4.120 -0.110 0.000 0.248 519 V C 2.224 178.340 176.094 0.037 0.000 1.053 519 V CA 1.617 63.967 62.300 0.084 0.000 1.027 519 V CB -0.791 31.019 31.823 -0.022 0.000 0.646 519 V HN 0.436 8.626 8.190 0.000 0.000 0.447 520 L N -0.072 121.099 121.223 -0.087 0.000 2.083 520 L HA -0.179 4.095 4.340 -0.110 0.000 0.209 520 L C 2.677 179.459 176.870 -0.147 0.000 1.083 520 L CA 1.859 56.608 54.840 -0.153 0.000 0.752 520 L CB -0.666 41.307 42.059 -0.144 0.000 0.899 520 L HN 0.429 8.659 8.230 0.000 0.000 0.433 521 S N 0.159 115.795 115.700 -0.107 0.000 2.387 521 S HA -0.071 4.333 4.470 -0.110 0.000 0.226 521 S C 1.893 176.394 174.600 -0.164 0.000 1.026 521 S CA 0.898 59.031 58.200 -0.111 0.000 0.972 521 S CB -0.097 63.060 63.200 -0.072 0.000 0.814 521 S HN 0.354 8.664 8.310 0.000 0.000 0.477 522 L N 0.036 121.117 121.223 -0.236 0.000 2.341 522 L HA 0.165 4.439 4.340 -0.110 0.000 0.214 522 L C 0.185 176.641 176.870 -0.689 0.000 1.115 522 L CA 0.581 55.155 54.840 -0.444 0.000 0.820 522 L CB -0.325 41.410 42.059 -0.540 0.000 0.944 522 L HN 0.327 8.557 8.230 0.000 0.000 0.452 523 H N -0.831 118.063 119.070 -0.292 0.000 2.360 523 H HA 0.199 4.689 4.556 -0.110 0.000 0.233 523 H C -1.860 173.036 175.328 -0.720 0.000 1.473 523 H CA -1.915 53.788 56.048 -0.575 0.000 1.352 523 H CB 0.099 29.345 29.762 -0.860 0.000 1.493 523 H HN -0.071 8.209 8.280 0.000 0.000 0.533 524 P HA -0.166 4.254 4.420 0.000 0.000 0.239 524 P C 0.762 177.822 177.300 -0.400 0.000 1.184 524 P CA 0.691 63.597 63.100 -0.323 0.000 0.760 524 P CB -0.168 31.438 31.700 -0.155 0.000 0.884 525 Y N -1.187 118.775 120.300 -0.562 0.000 2.439 525 Y HA 0.127 4.612 4.550 -0.108 0.000 0.292 525 Y C 0.982 176.686 175.900 -0.326 0.000 1.130 525 Y CA -0.596 57.157 58.100 -0.580 0.000 1.254 525 Y CB -1.689 36.126 38.460 -1.075 0.000 1.000 525 Y HN -0.243 8.037 8.280 0.000 0.000 0.554 526 L N 3.420 124.224 121.223 -0.698 0.000 2.455 526 L HA 0.068 4.342 4.340 -0.110 0.000 0.272 526 L C 0.187 176.898 176.870 -0.265 0.000 1.174 526 L CA 0.448 55.032 54.840 -0.427 0.000 0.869 526 L CB 0.419 42.160 42.059 -0.530 0.000 1.130 526 L HN 0.404 8.634 8.230 0.000 0.000 0.474 527 D N 1.497 121.791 120.400 -0.177 0.000 2.651 527 D HA 0.102 4.676 4.640 -0.110 0.000 0.280 527 D C -0.142 176.077 176.300 -0.135 0.000 1.496 527 D CA -0.236 53.680 54.000 -0.140 0.000 0.792 527 D CB 0.505 41.247 40.800 -0.097 0.000 1.144 527 D HN 0.566 8.936 8.370 0.000 0.000 0.470 528 E N 0.231 120.329 120.200 -0.170 0.000 2.372 528 E HA 0.412 4.696 4.350 -0.110 0.000 0.279 528 E C -1.925 174.514 176.600 -0.267 0.000 0.946 528 E CA -0.873 55.410 56.400 -0.194 0.000 0.769 528 E CB 2.006 31.598 29.700 -0.179 0.000 1.230 528 E HN -0.056 8.304 8.360 0.000 0.000 0.442 529 L N 3.766 124.817 121.223 -0.286 0.000 2.343 529 L HA 0.520 4.794 4.340 -0.110 0.000 0.278 529 L C -0.948 175.664 176.870 -0.430 0.000 0.996 529 L CA -0.366 54.276 54.840 -0.330 0.000 0.831 529 L CB 1.176 43.080 42.059 -0.259 0.000 1.232 529 L HN 0.591 8.821 8.230 0.000 0.000 0.413 530 R N 5.261 125.416 120.500 -0.576 0.000 2.360 530 R HA 0.685 4.959 4.340 -0.110 0.000 0.318 530 R C -0.927 175.188 176.300 -0.308 0.000 0.950 530 R CA -0.433 55.279 56.100 -0.648 0.000 0.837 530 R CB 1.738 31.248 30.300 -1.317 0.000 1.165 530 R HN 0.512 8.782 8.270 0.000 0.000 0.458 531 I N 2.078 122.576 120.570 -0.121 0.000 2.433 531 I HA 0.492 4.596 4.170 -0.110 0.000 0.292 531 I C -0.217 176.141 176.117 0.402 0.000 1.001 531 I CA -0.754 60.567 61.300 0.035 0.000 1.119 531 I CB 2.147 39.969 38.000 -0.296 0.000 1.289 531 I HN 0.561 8.771 8.210 0.000 0.000 0.438 532 A N 6.228 129.276 122.820 0.380 0.000 2.318 532 A HA 0.809 5.063 4.320 -0.110 0.000 0.324 532 A C -0.795 176.868 177.584 0.132 0.000 1.170 532 A CA -0.529 51.698 52.037 0.316 0.000 0.810 532 A CB 1.257 20.380 19.000 0.206 0.000 1.198 532 A HN 0.443 8.593 8.150 0.000 0.000 0.484 533 V N 2.406 122.420 119.914 0.166 0.000 2.384 533 V HA 0.331 4.385 4.120 -0.110 0.000 0.287 533 V C 0.071 176.200 176.094 0.058 0.000 1.020 533 V CA -0.649 61.674 62.300 0.039 0.000 0.850 533 V CB 1.336 33.214 31.823 0.091 0.000 0.987 533 V HN 1.008 9.198 8.190 0.000 0.000 0.436 534 E N 3.412 123.551 120.200 -0.101 0.000 2.344 534 E HA 0.413 4.697 4.350 -0.110 0.000 0.270 534 E C 0.818 177.444 176.600 0.043 0.000 1.021 534 E CA 0.534 56.964 56.400 0.049 0.000 0.887 534 E CB 1.275 30.972 29.700 -0.004 0.000 0.997 534 E HN 0.769 9.129 8.360 0.000 0.000 0.429 535 G N 3.851 112.692 108.800 0.068 0.000 4.100 535 G HA2 0.020 3.914 3.960 -0.110 0.000 0.294 535 G HA3 0.020 3.914 3.960 -0.110 0.000 0.294 535 G C 0.523 175.314 174.900 -0.182 0.000 1.040 535 G CA -0.060 44.961 45.100 -0.131 0.000 0.829 535 G HN 0.614 8.904 8.290 0.000 0.000 0.505 536 N N 0.218 118.876 118.700 -0.071 0.000 2.000 536 N HA -0.170 4.504 4.740 -0.110 0.000 0.198 536 N C 2.167 177.622 175.510 -0.091 0.000 1.057 536 N CA 2.203 55.214 53.050 -0.065 0.000 0.858 536 N CB 0.098 38.571 38.487 -0.022 0.000 1.057 536 N HN 0.201 8.581 8.380 0.000 0.000 0.423 537 T N -0.149 114.358 114.554 -0.078 0.000 2.706 537 T HA -0.056 4.228 4.350 -0.110 0.000 0.255 537 T C 0.798 175.432 174.700 -0.111 0.000 1.048 537 T CA 0.729 62.783 62.100 -0.077 0.000 1.153 537 T CB -0.263 68.574 68.868 -0.052 0.000 0.865 537 T HN 0.188 8.428 8.240 0.000 0.000 0.414 538 N N 1.639 120.268 118.700 -0.119 0.000 2.955 538 N HA 0.207 4.881 4.740 -0.110 0.000 0.242 538 N C 1.070 176.459 175.510 -0.201 0.000 1.123 538 N CA -0.208 52.764 53.050 -0.130 0.000 0.949 538 N CB 0.594 39.028 38.487 -0.087 0.000 1.214 538 N HN 0.285 8.665 8.380 0.000 0.000 0.504 539 Q N 2.076 121.702 119.800 -0.291 0.000 2.050 539 Q HA -0.180 4.094 4.340 -0.110 0.000 0.202 539 Q C 1.904 177.707 176.000 -0.329 0.000 0.980 539 Q CA 2.000 57.499 55.803 -0.506 0.000 0.840 539 Q CB 0.052 28.456 28.738 -0.557 0.000 0.898 539 Q HN 0.690 8.960 8.270 0.000 0.000 0.424 540 A N 0.555 123.257 122.820 -0.196 0.000 1.902 540 A HA -0.134 4.120 4.320 -0.110 0.000 0.217 540 A C 2.263 179.790 177.584 -0.094 0.000 1.181 540 A CA 1.779 53.747 52.037 -0.116 0.000 0.623 540 A CB -1.054 17.897 19.000 -0.081 0.000 0.818 540 A HN 0.566 8.716 8.150 0.000 0.000 0.443 541 A N -0.283 122.479 122.820 -0.096 0.000 1.930 541 A HA 0.233 4.487 4.320 -0.110 0.000 0.217 541 A C 2.477 180.019 177.584 -0.070 0.000 1.175 541 A CA 1.837 53.831 52.037 -0.071 0.000 0.627 541 A CB -0.981 17.983 19.000 -0.061 0.000 0.815 541 A HN 1.036 9.186 8.150 0.000 0.000 0.443 542 A N -0.218 122.548 122.820 -0.090 0.000 1.859 542 A HA -0.130 4.124 4.320 -0.110 0.000 0.217 542 A C 2.235 179.794 177.584 -0.042 0.000 1.198 542 A CA 2.155 54.157 52.037 -0.059 0.000 0.629 542 A CB -1.234 17.721 19.000 -0.075 0.000 0.830 542 A HN 0.456 8.606 8.150 0.000 0.000 0.446 543 V N -0.017 119.876 119.914 -0.036 0.000 2.282 543 V HA -0.321 3.733 4.120 -0.110 0.000 0.249 543 V C 2.708 178.749 176.094 -0.088 0.000 1.057 543 V CA 2.470 64.746 62.300 -0.041 0.000 1.032 543 V CB -0.862 30.963 31.823 0.004 0.000 0.645 543 V HN 0.534 8.724 8.190 0.000 0.000 0.447 544 R N -0.576 119.883 120.500 -0.069 0.000 2.081 544 R HA -0.077 4.197 4.340 -0.110 0.000 0.235 544 R C 2.268 178.524 176.300 -0.073 0.000 1.131 544 R CA 1.661 57.722 56.100 -0.066 0.000 0.960 544 R CB -0.451 29.820 30.300 -0.048 0.000 0.856 544 R HN 0.439 8.709 8.270 0.000 0.000 0.436 545 I N 0.747 121.277 120.570 -0.066 0.000 2.264 545 I HA -0.294 3.810 4.170 -0.110 0.000 0.248 545 I C 2.616 178.686 176.117 -0.078 0.000 1.111 545 I CA 1.299 62.565 61.300 -0.056 0.000 1.382 545 I CB -0.368 37.608 38.000 -0.040 0.000 1.060 545 I HN 0.203 8.413 8.210 0.000 0.000 0.418 546 A N 0.646 123.372 122.820 -0.156 0.000 1.877 546 A HA -0.290 3.964 4.320 -0.110 0.000 0.216 546 A C 2.592 179.893 177.584 -0.472 0.000 1.186 546 A CA 1.943 53.739 52.037 -0.401 0.000 0.620 546 A CB -1.364 17.265 19.000 -0.619 0.000 0.822 546 A HN 0.710 8.860 8.150 0.000 0.000 0.443 547 C N -0.978 118.138 119.300 -0.307 0.000 2.413 547 C HA -0.011 4.383 4.460 -0.110 0.000 0.276 547 C C 2.439 177.380 174.990 -0.082 0.000 1.248 547 C CA 1.083 59.987 59.018 -0.191 0.000 1.742 547 C CB -1.757 25.913 27.740 -0.117 0.000 2.017 547 C HN 0.451 8.681 8.230 0.000 0.000 0.481 548 L N 0.478 121.665 121.223 -0.060 0.000 2.156 548 L HA 0.069 4.343 4.340 -0.110 0.000 0.208 548 L C 2.803 179.685 176.870 0.020 0.000 1.095 548 L CA 1.203 56.032 54.840 -0.018 0.000 0.770 548 L CB -0.395 41.649 42.059 -0.025 0.000 0.914 548 L HN 0.283 8.513 8.230 0.000 0.000 0.439 549 I N -0.621 119.981 120.570 0.052 0.000 2.286 549 I HA -0.311 3.793 4.170 -0.110 0.000 0.248 549 I C 2.789 179.010 176.117 0.173 0.000 1.115 549 I CA 1.168 62.544 61.300 0.127 0.000 1.392 549 I CB -0.298 37.831 38.000 0.215 0.000 1.065 549 I HN 0.230 8.440 8.210 0.000 0.000 0.418 550 R N 0.792 121.421 120.500 0.215 0.000 2.075 550 R HA -0.199 4.075 4.340 -0.110 0.000 0.232 550 R C 2.259 178.624 176.300 0.108 0.000 1.126 550 R CA 1.601 57.838 56.100 0.229 0.000 0.963 550 R CB -0.124 30.337 30.300 0.268 0.000 0.858 550 R HN 0.408 8.678 8.270 0.000 0.000 0.435 551 Q N -0.181 119.655 119.800 0.061 0.000 2.020 551 Q HA -0.120 4.154 4.340 -0.110 0.000 0.202 551 Q C 2.293 178.312 176.000 0.031 0.000 0.982 551 Q CA 2.199 58.024 55.803 0.036 0.000 0.838 551 Q CB -0.040 28.708 28.738 0.017 0.000 0.899 551 Q HN 0.273 8.543 8.270 0.000 0.000 0.423 552 S N 0.210 115.927 115.700 0.029 0.000 2.359 552 S HA -0.162 4.242 4.470 -0.110 0.000 0.223 552 S C 2.130 176.743 174.600 0.022 0.000 1.039 552 S CA 1.378 59.590 58.200 0.020 0.000 1.042 552 S CB -0.408 62.801 63.200 0.015 0.000 0.915 552 S HN 0.150 8.460 8.310 0.000 0.000 0.439 553 V N 1.924 121.858 119.914 0.034 0.000 2.287 553 V HA -0.240 3.814 4.120 -0.110 0.000 0.248 553 V C 2.466 178.567 176.094 0.012 0.000 1.053 553 V CA 1.807 64.119 62.300 0.020 0.000 1.027 553 V CB -0.742 31.093 31.823 0.020 0.000 0.646 553 V HN 0.519 8.709 8.190 0.000 0.000 0.447 554 Q N -0.341 119.474 119.800 0.025 0.000 2.226 554 Q HA -0.145 4.129 4.340 -0.110 0.000 0.204 554 Q C 2.333 178.338 176.000 0.009 0.000 0.975 554 Q CA 1.697 57.510 55.803 0.017 0.000 0.866 554 Q CB -0.197 28.558 28.738 0.030 0.000 0.915 554 Q HN 0.640 8.910 8.270 0.000 0.000 0.440 555 S N 0.061 115.766 115.700 0.010 0.000 2.436 555 S HA -0.019 4.385 4.470 -0.110 0.000 0.228 555 S C 1.922 176.522 174.600 -0.001 0.000 1.014 555 S CA 0.742 58.945 58.200 0.004 0.000 0.950 555 S CB 0.166 63.369 63.200 0.004 0.000 0.784 555 S HN 0.213 8.523 8.310 0.000 0.000 0.504 556 S N -0.034 115.665 115.700 -0.002 0.000 2.470 556 S HA 0.189 4.593 4.470 -0.110 0.000 0.222 556 S C 0.762 175.354 174.600 -0.014 0.000 1.024 556 S CA 0.272 58.468 58.200 -0.007 0.000 0.931 556 S CB 0.381 63.578 63.200 -0.004 0.000 0.791 556 S HN 0.461 8.771 8.310 0.000 0.000 0.513 557 T N 0.686 115.229 114.554 -0.017 0.000 2.840 557 T HA 0.454 4.738 4.350 -0.110 0.000 0.317 557 T C -2.195 172.489 174.700 -0.026 0.000 1.401 557 T CA -0.598 61.486 62.100 -0.027 0.000 1.028 557 T CB 1.187 70.030 68.868 -0.041 0.000 1.317 557 T HN -0.034 8.206 8.240 0.000 0.000 0.495 558 L N 4.479 125.684 121.223 -0.030 0.000 2.295 558 L HA 0.735 5.009 4.340 -0.110 0.000 0.288 558 L C -0.669 176.176 176.870 -0.042 0.000 1.079 558 L CA 0.150 54.973 54.840 -0.029 0.000 0.830 558 L CB -0.517 41.526 42.059 -0.026 0.000 1.200 558 L HN 0.596 8.826 8.230 0.000 0.000 0.438 559 I N 3.427 123.971 120.570 -0.042 0.000 2.841 559 I HA 0.346 4.450 4.170 -0.110 0.000 0.298 559 I C -0.365 175.720 176.117 -0.053 0.000 1.304 559 I CA -0.953 60.312 61.300 -0.059 0.000 1.019 559 I CB 1.746 39.696 38.000 -0.085 0.000 1.282 559 I HN 0.418 8.628 8.210 0.000 0.000 0.432 560 R N 4.652 125.114 120.500 -0.064 0.000 2.473 560 R HA 0.185 4.459 4.340 -0.110 0.000 0.315 560 R C -0.995 175.248 176.300 -0.094 0.000 0.972 560 R CA 0.195 56.255 56.100 -0.066 0.000 1.047 560 R CB 0.122 30.376 30.300 -0.077 0.000 0.932 560 R HN 0.400 8.670 8.270 0.000 0.000 0.411 561 V N 2.982 122.856 119.914 -0.067 0.000 2.407 561 V HA 0.523 4.577 4.120 -0.110 0.000 0.291 561 V C -0.618 175.416 176.094 -0.100 0.000 1.018 561 V CA -1.064 61.165 62.300 -0.119 0.000 0.842 561 V CB 1.609 33.400 31.823 -0.053 0.000 0.996 561 V HN 0.420 8.610 8.190 0.000 0.000 0.426 562 L N 5.419 126.512 121.223 -0.217 0.000 2.346 562 L HA 0.752 5.026 4.340 -0.110 0.000 0.274 562 L C -0.677 176.099 176.870 -0.158 0.000 1.007 562 L CA -0.202 54.609 54.840 -0.048 0.000 0.818 562 L CB 2.044 44.126 42.059 0.039 0.000 1.284 562 L HN 0.580 8.810 8.230 0.000 0.000 0.424 563 F N 0.586 120.739 119.950 0.338 0.000 2.520 563 F HA 0.366 4.913 4.527 0.034 0.000 0.322 563 F C -0.269 175.753 175.800 0.369 0.000 1.103 563 F CA -0.695 57.524 58.000 0.365 0.000 0.926 563 F CB 1.299 40.408 39.000 0.182 0.000 1.154 563 F HN 0.265 8.565 8.300 0.000 0.000 0.453 564 Y N 2.743 123.187 120.300 0.239 0.000 2.650 564 Y HA 0.080 4.558 4.550 -0.121 0.000 0.331 564 Y C -0.331 175.523 175.900 -0.077 0.000 1.165 564 Y CA 0.411 58.359 58.100 -0.252 0.000 1.473 564 Y CB -0.162 38.095 38.460 -0.339 0.000 1.224 564 Y HN 0.485 8.765 8.280 0.000 0.000 0.533 565 H N 2.856 121.796 119.070 -0.216 0.000 2.489 565 H HA 0.462 4.964 4.556 -0.091 0.000 0.343 565 H C -0.564 174.651 175.328 -0.188 0.000 1.086 565 H CA -0.536 55.427 56.048 -0.142 0.000 1.198 565 H CB 1.662 31.346 29.762 -0.129 0.000 1.490 565 H HN 0.545 8.825 8.280 0.000 0.000 0.504 566 T N 5.693 120.117 114.554 -0.217 0.000 2.876 566 T HA 0.341 4.625 4.350 -0.110 0.000 0.289 566 T C -2.720 171.829 174.700 -0.251 0.000 1.014 566 T CA -1.606 60.354 62.100 -0.234 0.000 0.986 566 T CB 1.875 70.476 68.868 -0.445 0.000 1.021 566 T HN 0.399 8.639 8.240 0.000 0.000 0.458 567 P HA 0.559 4.979 4.420 0.000 0.000 0.282 567 P C -0.925 176.410 177.300 0.058 0.000 1.249 567 P CA -0.293 62.820 63.100 0.021 0.000 0.806 567 P CB 1.087 32.844 31.700 0.096 0.000 0.984 568 D N 0.693 121.135 120.400 0.069 0.000 2.615 568 D HA 0.097 4.671 4.640 -0.110 0.000 0.267 568 D C 0.383 176.613 176.300 -0.117 0.000 1.236 568 D CA -0.076 53.943 54.000 0.031 0.000 0.839 568 D CB 1.612 42.507 40.800 0.157 0.000 1.380 568 D HN 0.257 8.627 8.370 0.000 0.000 0.433 569 Q N 0.135 119.819 119.800 -0.193 0.000 2.242 569 Q HA -0.315 3.959 4.340 -0.110 0.000 0.398 569 Q C 1.005 176.718 176.000 -0.478 0.000 0.872 569 Q CA 1.697 57.354 55.803 -0.243 0.000 0.979 569 Q CB -1.541 27.134 28.738 -0.105 0.000 2.023 569 Q HN 0.562 8.832 8.270 0.000 0.000 0.895 570 N N 1.829 120.377 118.700 -0.252 0.000 2.364 570 N HA -0.112 4.562 4.740 -0.110 0.000 0.183 570 N C -0.166 175.277 175.510 -0.113 0.000 1.022 570 N CA 1.493 54.448 53.050 -0.158 0.000 0.883 570 N CB -0.241 38.227 38.487 -0.031 0.000 0.965 570 N HN 0.564 8.944 8.380 0.000 0.000 0.438 571 H N -1.901 117.191 119.070 0.036 0.000 3.011 571 H HA -0.081 4.409 4.556 -0.109 0.000 0.279 571 H C -0.277 175.068 175.328 0.027 0.000 1.286 571 H CA 0.356 56.422 56.048 0.030 0.000 1.135 571 H CB -2.189 27.585 29.762 0.021 0.000 1.309 571 H HN 0.239 8.519 8.280 0.000 0.000 0.393 572 I N -1.493 119.133 120.570 0.093 0.000 2.472 572 I HA 0.308 4.412 4.170 -0.110 0.000 0.290 572 I C 0.651 176.817 176.117 0.081 0.000 1.016 572 I CA -0.592 60.755 61.300 0.080 0.000 1.348 572 I CB 1.219 39.257 38.000 0.064 0.000 1.417 572 I HN 0.064 8.274 8.210 0.000 0.000 0.521 573 E N 5.816 126.067 120.200 0.085 0.000 2.257 573 E HA 0.165 4.449 4.350 -0.110 0.000 0.278 573 E C -0.556 176.161 176.600 0.195 0.000 1.049 573 E CA -0.203 56.264 56.400 0.112 0.000 0.876 573 E CB 1.084 30.840 29.700 0.093 0.000 1.035 573 E HN 0.505 8.865 8.360 0.000 0.000 0.419 574 Q N 2.762 122.580 119.800 0.030 0.000 2.301 574 Q HA 0.301 4.575 4.340 -0.110 0.000 0.267 574 Q C -2.093 173.664 176.000 -0.404 0.000 1.035 574 Q CA -2.152 53.622 55.803 -0.048 0.000 0.856 574 Q CB 1.636 30.450 28.738 0.128 0.000 1.337 574 Q HN 0.252 8.522 8.270 0.000 0.000 0.450 575 P HA 0.083 4.503 4.420 0.000 0.000 0.237 575 P C -0.925 176.309 177.300 -0.109 0.000 1.723 575 P CA 0.278 63.027 63.100 -0.586 0.000 0.882 575 P CB -0.828 30.600 31.700 -0.453 0.000 1.810 576 F N -1.653 118.252 119.950 -0.075 0.000 2.620 576 F HA 0.677 5.112 4.527 -0.153 0.000 0.320 576 F C -1.433 174.465 175.800 0.164 0.000 1.069 576 F CA -2.180 55.844 58.000 0.041 0.000 0.953 576 F CB 1.119 40.115 39.000 -0.007 0.000 1.322 576 F HN -0.223 8.077 8.300 0.000 0.000 0.479 577 Y N 2.678 123.102 120.300 0.207 0.000 2.335 577 Y HA 0.658 5.137 4.550 -0.119 0.000 0.338 577 Y C -1.330 174.687 175.900 0.195 0.000 0.977 577 Y CA -1.171 56.931 58.100 0.003 0.000 1.114 577 Y CB 1.494 39.793 38.460 -0.269 0.000 1.182 577 Y HN 0.727 9.007 8.280 0.000 0.000 0.463 578 L N 8.485 129.466 121.223 -0.403 0.000 2.282 578 L HA 0.321 4.595 4.340 -0.110 0.000 0.287 578 L C 0.115 176.590 176.870 -0.658 0.000 1.075 578 L CA -0.463 54.191 54.840 -0.310 0.000 0.839 578 L CB 0.551 42.564 42.059 -0.077 0.000 1.219 578 L HN 0.736 8.966 8.230 0.000 0.000 0.434 579 M N 3.164 122.565 119.600 -0.332 0.000 2.239 579 M HA 0.495 4.909 4.480 -0.110 0.000 0.348 579 M C 0.323 176.561 176.300 -0.103 0.000 1.239 579 M CA 0.838 56.074 55.300 -0.107 0.000 1.114 579 M CB 0.761 33.454 32.600 0.155 0.000 1.641 579 M HN 0.573 8.863 8.290 0.000 0.000 0.453 580 G N 3.258 112.003 108.800 -0.091 0.000 2.899 580 G HA2 0.237 4.131 3.960 -0.110 0.000 0.137 580 G HA3 0.237 4.131 3.960 -0.110 0.000 0.137 580 G C 0.025 174.899 174.900 -0.045 0.000 1.198 580 G CA -0.593 44.470 45.100 -0.063 0.000 1.126 580 G HN 0.576 8.866 8.290 0.000 0.000 0.589 581 R N 0.664 121.148 120.500 -0.026 0.000 2.189 581 R HA 0.000 4.274 4.340 -0.110 0.000 0.223 581 R C 1.604 177.894 176.300 -0.017 0.000 1.092 581 R CA 1.072 57.164 56.100 -0.013 0.000 0.989 581 R CB -0.268 30.036 30.300 0.006 0.000 0.876 581 R HN 0.421 8.691 8.270 0.000 0.000 0.457 582 D N 0.687 121.077 120.400 -0.017 0.000 2.263 582 D HA -0.155 4.419 4.640 -0.110 0.000 0.208 582 D C 1.675 177.856 176.300 -0.197 0.000 0.971 582 D CA 0.699 54.669 54.000 -0.051 0.000 0.867 582 D CB -0.039 40.785 40.800 0.039 0.000 0.929 582 D HN 0.179 8.549 8.370 0.000 0.000 0.492 583 K N 0.838 121.145 120.400 -0.156 0.000 2.034 583 K HA -0.219 4.035 4.320 -0.110 0.000 0.214 583 K C 1.972 178.482 176.600 -0.149 0.000 1.051 583 K CA 1.560 57.741 56.287 -0.177 0.000 0.931 583 K CB -0.085 32.350 32.500 -0.107 0.000 0.715 583 K HN 0.069 8.319 8.250 0.000 0.000 0.446 584 A N 1.155 123.924 122.820 -0.086 0.000 1.933 584 A HA -0.124 4.130 4.320 -0.110 0.000 0.218 584 A C 2.181 179.741 177.584 -0.040 0.000 1.175 584 A CA 1.259 53.266 52.037 -0.050 0.000 0.628 584 A CB -0.496 18.491 19.000 -0.021 0.000 0.814 584 A HN 0.314 8.464 8.150 0.000 0.000 0.444 585 L N -0.879 120.320 121.223 -0.041 0.000 2.056 585 L HA -0.177 4.097 4.340 -0.110 0.000 0.207 585 L C 3.083 179.958 176.870 0.009 0.000 1.078 585 L CA 1.062 55.913 54.840 0.018 0.000 0.749 585 L CB -0.582 41.528 42.059 0.085 0.000 0.901 585 L HN 0.427 8.657 8.230 0.000 0.000 0.433 586 A N -0.437 122.284 122.820 -0.165 0.000 1.933 586 A HA -0.124 4.130 4.320 -0.110 0.000 0.218 586 A C 2.348 179.909 177.584 -0.037 0.000 1.175 586 A CA 1.580 53.501 52.037 -0.194 0.000 0.628 586 A CB -0.689 17.915 19.000 -0.661 0.000 0.814 586 A HN 0.192 8.342 8.150 0.000 0.000 0.444 587 V N -0.267 119.610 119.914 -0.062 0.000 2.307 587 V HA -0.203 3.851 4.120 -0.110 0.000 0.245 587 V C 2.586 178.726 176.094 0.077 0.000 1.045 587 V CA 2.329 64.625 62.300 -0.006 0.000 1.024 587 V CB -0.606 31.189 31.823 -0.047 0.000 0.651 587 V HN 0.659 8.849 8.190 0.000 0.000 0.449 588 E N 0.141 120.371 120.200 0.050 0.000 2.058 588 E HA -0.274 4.010 4.350 -0.110 0.000 0.194 588 E C 2.251 178.902 176.600 0.085 0.000 0.997 588 E CA 1.815 58.251 56.400 0.061 0.000 0.801 588 E CB -0.278 29.451 29.700 0.048 0.000 0.746 588 E HN 0.608 8.968 8.360 0.000 0.000 0.450 589 Q N -1.230 118.639 119.800 0.115 0.000 2.050 589 Q HA -0.158 4.116 4.340 -0.110 0.000 0.202 589 Q C 2.034 178.105 176.000 0.118 0.000 0.980 589 Q CA 1.594 57.475 55.803 0.129 0.000 0.840 589 Q CB -0.324 28.522 28.738 0.180 0.000 0.898 589 Q HN 0.414 8.684 8.270 0.000 0.000 0.424 590 F N 0.570 120.527 119.950 0.012 0.000 2.161 590 F HA -0.238 4.224 4.527 -0.109 0.000 0.300 590 F C 1.663 177.478 175.800 0.025 0.000 1.089 590 F CA 1.355 59.353 58.000 -0.003 0.000 1.282 590 F CB -0.039 38.924 39.000 -0.061 0.000 1.010 590 F HN 0.035 8.335 8.300 0.000 0.000 0.485 591 I N -0.953 119.614 120.570 -0.005 0.000 2.233 591 I HA -0.273 3.831 4.170 -0.110 0.000 0.243 591 I C 2.743 178.789 176.117 -0.118 0.000 1.093 591 I CA 1.305 62.551 61.300 -0.090 0.000 1.380 591 I CB -0.802 37.209 38.000 0.018 0.000 1.067 591 I HN 0.175 8.385 8.210 0.000 0.000 0.413 592 S N 0.877 116.542 115.700 -0.058 0.000 2.369 592 S HA -0.280 4.124 4.470 -0.110 0.000 0.225 592 S C 2.209 176.730 174.600 -0.132 0.000 1.043 592 S CA 1.829 59.992 58.200 -0.061 0.000 1.074 592 S CB -0.241 62.960 63.200 0.003 0.000 0.962 592 S HN 0.294 8.604 8.310 0.000 0.000 0.433 593 R N -0.878 119.560 120.500 -0.104 0.000 2.091 593 R HA -0.102 4.172 4.340 -0.110 0.000 0.238 593 R C 2.175 178.308 176.300 -0.278 0.000 1.136 593 R CA 1.894 57.931 56.100 -0.105 0.000 0.959 593 R CB -0.572 29.780 30.300 0.088 0.000 0.856 593 R HN 0.565 8.835 8.270 0.000 0.000 0.437 594 F N 1.849 121.489 119.950 -0.517 0.000 2.206 594 F HA -0.077 4.383 4.527 -0.111 0.000 0.298 594 F C 1.804 177.398 175.800 -0.344 0.000 1.090 594 F CA 1.127 58.803 58.000 -0.540 0.000 1.323 594 F CB -0.003 38.443 39.000 -0.924 0.000 1.028 594 F HN -0.070 8.230 8.300 0.000 0.000 0.492 595 N N 0.023 118.662 118.700 -0.101 0.000 2.223 595 N HA -0.140 4.534 4.740 -0.110 0.000 0.185 595 N C 1.804 177.161 175.510 -0.255 0.000 1.016 595 N CA 1.429 54.407 53.050 -0.120 0.000 0.863 595 N CB -0.500 37.943 38.487 -0.074 0.000 0.983 595 N HN 0.180 8.560 8.380 0.000 0.000 0.429 596 S N -0.871 114.571 115.700 -0.429 0.000 2.561 596 S HA 0.163 4.567 4.470 -0.110 0.000 0.225 596 S C 1.288 175.515 174.600 -0.622 0.000 0.977 596 S CA 0.596 58.408 58.200 -0.645 0.000 0.926 596 S CB 0.027 62.487 63.200 -1.234 0.000 0.769 596 S HN 0.589 8.899 8.310 0.000 0.000 0.533 597 G N 0.561 109.079 108.800 -0.471 0.000 2.136 597 G HA2 -0.303 3.591 3.960 -0.110 0.000 0.242 597 G HA3 -0.303 3.591 3.960 -0.110 0.000 0.242 597 G C 0.406 175.300 174.900 -0.010 0.000 0.989 597 G CA 0.280 45.218 45.100 -0.271 0.000 0.682 597 G HN 0.658 8.948 8.290 0.000 0.000 0.522 598 Y N -0.275 120.000 120.300 -0.042 0.000 2.583 598 Y HA 0.299 4.782 4.550 -0.111 0.000 0.293 598 Y C 1.271 177.283 175.900 0.188 0.000 1.157 598 Y CA -0.227 57.925 58.100 0.086 0.000 1.315 598 Y CB 0.377 38.922 38.460 0.142 0.000 1.021 598 Y HN 0.219 8.499 8.280 0.000 0.000 0.536 599 I N 1.544 122.250 120.570 0.227 0.000 2.410 599 I HA 0.303 4.407 4.170 -0.110 0.000 0.286 599 I C -0.451 175.876 176.117 0.349 0.000 1.009 599 I CA -0.659 60.837 61.300 0.326 0.000 1.111 599 I CB 1.507 39.677 38.000 0.284 0.000 1.262 599 I HN 0.047 8.257 8.210 0.000 0.000 0.443 600 K N 3.413 124.063 120.400 0.417 0.000 2.378 600 K HA 0.890 5.144 4.320 -0.110 0.000 0.244 600 K C -0.555 176.205 176.600 0.267 0.000 1.039 600 K CA -0.790 55.686 56.287 0.315 0.000 0.863 600 K CB 2.760 35.326 32.500 0.111 0.000 1.326 600 K HN 0.643 8.893 8.250 0.000 0.000 0.460 601 A N 0.541 123.346 122.820 -0.026 0.000 2.281 601 A HA 0.515 4.769 4.320 -0.110 0.000 0.329 601 A C -0.504 177.103 177.584 0.039 0.000 1.122 601 A CA -0.413 51.602 52.037 -0.036 0.000 0.850 601 A CB 1.347 20.180 19.000 -0.278 0.000 1.207 601 A HN 0.499 8.649 8.150 0.000 0.000 0.495 602 S N -0.833 114.894 115.700 0.045 0.000 2.525 602 S HA 0.294 4.698 4.470 -0.110 0.000 0.290 602 S C 0.776 175.426 174.600 0.083 0.000 1.152 602 S CA -0.343 57.915 58.200 0.096 0.000 1.072 602 S CB 1.434 64.678 63.200 0.073 0.000 1.027 602 S HN 0.669 8.979 8.310 0.000 0.000 0.500 603 Q N 2.255 122.112 119.800 0.096 0.000 2.234 603 Q HA -0.044 4.230 4.340 -0.110 0.000 0.206 603 Q C 0.644 176.689 176.000 0.075 0.000 0.980 603 Q CA 1.846 57.684 55.803 0.058 0.000 0.869 603 Q CB -0.035 28.736 28.738 0.055 0.000 0.912 603 Q HN 0.812 9.082 8.270 0.000 0.000 0.436 604 E N -0.555 119.723 120.200 0.131 0.000 2.496 604 E HA 0.200 4.484 4.350 -0.110 0.000 0.202 604 E C -0.624 176.069 176.600 0.154 0.000 1.021 604 E CA -0.230 56.249 56.400 0.132 0.000 1.015 604 E CB 0.043 29.840 29.700 0.161 0.000 1.102 604 E HN 0.305 8.665 8.360 0.000 0.000 0.452 605 L N 0.848 122.146 121.223 0.126 0.000 2.573 605 L HA -0.041 4.233 4.340 -0.110 0.000 0.290 605 L C -0.531 176.377 176.870 0.063 0.000 1.247 605 L CA 0.246 55.157 54.840 0.118 0.000 0.876 605 L CB 0.538 42.651 42.059 0.090 0.000 1.123 605 L HN -0.083 8.147 8.230 0.000 0.000 0.505 606 V N 5.367 125.315 119.914 0.056 0.000 2.334 606 V HA 0.437 4.491 4.120 -0.110 0.000 0.281 606 V C -0.082 175.961 176.094 -0.084 0.000 1.016 606 V CA -0.100 62.159 62.300 -0.069 0.000 0.832 606 V CB 1.294 33.103 31.823 -0.023 0.000 0.999 606 V HN 0.969 9.159 8.190 0.000 0.000 0.439 607 S N 3.799 119.388 115.700 -0.186 0.000 2.709 607 S HA 0.748 5.152 4.470 -0.110 0.000 0.302 607 S C -0.480 173.940 174.600 -0.300 0.000 1.127 607 S CA -0.593 57.544 58.200 -0.106 0.000 0.905 607 S CB 1.883 65.109 63.200 0.043 0.000 1.151 607 S HN 0.495 8.805 8.310 0.000 0.000 0.510 608 Y N -0.935 119.453 120.300 0.147 0.000 2.563 608 Y HA 0.153 4.636 4.550 -0.111 0.000 0.273 608 Y C 2.177 178.173 175.900 0.160 0.000 1.034 608 Y CA 0.164 58.364 58.100 0.166 0.000 1.217 608 Y CB 0.739 39.349 38.460 0.249 0.000 1.380 608 Y HN 0.846 9.126 8.280 0.000 0.000 0.568 609 T N -2.455 112.275 114.554 0.292 0.000 3.022 609 T HA 0.249 4.533 4.350 -0.110 0.000 0.250 609 T C 0.419 175.193 174.700 0.122 0.000 1.060 609 T CA 0.340 62.589 62.100 0.248 0.000 1.013 609 T CB -0.020 69.043 68.868 0.325 0.000 0.982 609 T HN 0.053 8.293 8.240 0.000 0.000 0.508 610 I N 1.698 122.318 120.570 0.082 0.000 2.886 610 I HA 0.364 4.468 4.170 -0.110 0.000 0.311 610 I C 0.407 176.600 176.117 0.127 0.000 1.287 610 I CA -0.423 60.863 61.300 -0.023 0.000 0.995 610 I CB 0.496 38.441 38.000 -0.092 0.000 1.962 610 I HN 0.016 8.226 8.210 0.000 0.000 0.586 611 K N 2.264 122.784 120.400 0.200 0.000 2.273 611 K HA 0.219 4.473 4.320 -0.110 0.000 0.240 611 K C 1.554 178.256 176.600 0.171 0.000 1.056 611 K CA -0.454 55.943 56.287 0.183 0.000 0.910 611 K CB 0.558 33.160 32.500 0.171 0.000 1.196 611 K HN 0.255 8.505 8.250 0.000 0.000 0.509 612 L N -0.468 120.802 121.223 0.079 0.000 2.255 612 L HA -0.349 3.925 4.340 -0.110 0.000 0.236 612 L C 1.864 178.694 176.870 -0.066 0.000 1.129 612 L CA 2.657 57.504 54.840 0.011 0.000 0.853 612 L CB -2.309 39.755 42.059 0.008 0.000 0.942 612 L HN 0.646 8.876 8.230 0.000 0.000 0.451 613 S N -0.632 114.937 115.700 -0.217 0.000 2.453 613 S HA -0.052 4.352 4.470 -0.110 0.000 0.231 613 S C 0.366 174.721 174.600 -0.409 0.000 1.005 613 S CA 0.308 58.285 58.200 -0.372 0.000 0.949 613 S CB -0.567 62.343 63.200 -0.484 0.000 0.774 613 S HN 0.815 9.125 8.310 0.000 0.000 0.510 614 H N 0.836 119.906 119.070 -0.001 0.000 2.476 614 H HA 0.531 5.022 4.556 -0.109 0.000 0.328 614 H C -0.871 174.462 175.328 0.008 0.000 1.073 614 H CA -0.995 55.052 56.048 -0.002 0.000 1.229 614 H CB 0.734 30.452 29.762 -0.073 0.000 1.432 614 H HN 0.083 8.363 8.280 0.000 0.000 0.477 615 D N 4.039 124.522 120.400 0.138 0.000 2.277 615 D HA 0.104 4.678 4.640 -0.110 0.000 0.249 615 D C -1.299 175.095 176.300 0.157 0.000 1.134 615 D CA -1.986 52.084 54.000 0.116 0.000 0.863 615 D CB 1.310 42.166 40.800 0.092 0.000 1.143 615 D HN 0.290 8.660 8.370 0.000 0.000 0.458 616 P HA -0.168 4.252 4.420 0.000 0.000 0.215 616 P C 1.383 178.816 177.300 0.223 0.000 1.157 616 P CA 0.865 64.064 63.100 0.165 0.000 0.868 616 P CB 0.250 32.021 31.700 0.118 0.000 0.788 617 I N -0.226 120.450 120.570 0.176 0.000 2.226 617 I HA -0.196 3.908 4.170 -0.110 0.000 0.245 617 I C 2.486 178.757 176.117 0.257 0.000 1.100 617 I CA 1.582 63.011 61.300 0.214 0.000 1.374 617 I CB -0.846 37.206 38.000 0.087 0.000 1.057 617 I HN -0.121 8.089 8.210 0.000 0.000 0.413 618 E N -0.760 119.566 120.200 0.211 0.000 2.150 618 E HA -0.252 4.032 4.350 -0.110 0.000 0.193 618 E C 2.029 178.760 176.600 0.218 0.000 0.985 618 E CA 0.984 57.502 56.400 0.197 0.000 0.814 618 E CB -0.252 29.546 29.700 0.162 0.000 0.752 618 E HN 0.545 8.905 8.360 0.000 0.000 0.466 619 Y N -0.363 120.001 120.300 0.108 0.000 2.314 619 Y HA -0.073 4.410 4.550 -0.111 0.000 0.293 619 Y C 1.809 177.741 175.900 0.055 0.000 1.129 619 Y CA 0.953 59.103 58.100 0.084 0.000 1.201 619 Y CB -0.014 38.505 38.460 0.098 0.000 0.999 619 Y HN 0.119 8.399 8.280 0.000 0.000 0.541 620 L N -0.717 120.607 121.223 0.168 0.000 2.109 620 L HA -0.095 4.179 4.340 -0.110 0.000 0.207 620 L C 1.907 178.785 176.870 0.013 0.000 1.086 620 L CA 1.218 56.096 54.840 0.063 0.000 0.760 620 L CB -0.758 41.414 42.059 0.188 0.000 0.910 620 L HN 0.242 8.472 8.230 0.000 0.000 0.437 621 L N -0.107 121.181 121.223 0.109 0.000 2.362 621 L HA -0.131 4.143 4.340 -0.110 0.000 0.219 621 L C 2.420 179.279 176.870 -0.019 0.000 1.134 621 L CA 1.547 56.435 54.840 0.079 0.000 0.807 621 L CB -0.978 41.203 42.059 0.204 0.000 0.927 621 L HN 0.567 8.797 8.230 0.000 0.000 0.447 622 E N -1.298 118.873 120.200 -0.049 0.000 2.170 622 E HA -0.179 4.105 4.350 -0.110 0.000 0.191 622 E C 1.644 178.146 176.600 -0.163 0.000 0.981 622 E CA 0.559 56.902 56.400 -0.094 0.000 0.830 622 E CB 0.008 29.658 29.700 -0.083 0.000 0.775 622 E HN 0.597 8.957 8.360 0.000 0.000 0.470 623 Q N 0.304 119.973 119.800 -0.219 0.000 2.172 623 Q HA 0.006 4.280 4.340 -0.110 0.000 0.200 623 Q C 2.302 178.156 176.000 -0.244 0.000 0.964 623 Q CA 0.903 56.559 55.803 -0.245 0.000 0.855 623 Q CB 0.100 28.666 28.738 -0.288 0.000 0.918 623 Q HN 0.349 8.619 8.270 0.000 0.000 0.444 624 I N 1.194 121.619 120.570 -0.242 0.000 2.252 624 I HA -0.314 3.790 4.170 -0.110 0.000 0.245 624 I C 2.464 178.431 176.117 -0.250 0.000 1.102 624 I CA 1.436 62.564 61.300 -0.286 0.000 1.385 624 I CB -0.072 37.704 38.000 -0.375 0.000 1.064 624 I HN 0.278 8.488 8.210 0.000 0.000 0.414 625 Q N -0.155 119.529 119.800 -0.193 0.000 2.378 625 Q HA -0.044 4.230 4.340 -0.110 0.000 0.205 625 Q C 0.635 176.527 176.000 -0.180 0.000 0.954 625 Q CA 0.936 56.647 55.803 -0.154 0.000 0.901 625 Q CB -0.210 28.473 28.738 -0.091 0.000 0.981 625 Q HN 0.345 8.615 8.270 0.000 0.000 0.483 626 N N 0.808 119.378 118.700 -0.217 0.000 2.455 626 N HA 0.200 4.874 4.740 -0.110 0.000 0.258 626 N C -1.108 174.096 175.510 -0.510 0.000 1.158 626 N CA 0.100 52.985 53.050 -0.276 0.000 0.893 626 N CB 0.564 38.952 38.487 -0.166 0.000 1.173 626 N HN 0.298 8.678 8.380 0.000 0.000 0.503 627 L N 1.121 122.005 121.223 -0.565 0.000 2.307 627 L HA 0.381 4.655 4.340 -0.110 0.000 0.284 627 L C -0.658 175.846 176.870 -0.610 0.000 1.023 627 L CA -0.346 54.195 54.840 -0.499 0.000 0.810 627 L CB 1.083 42.965 42.059 -0.295 0.000 1.231 627 L HN 0.218 8.448 8.230 0.000 0.000 0.423 628 H N 3.443 122.474 119.070 -0.065 0.000 2.941 628 H HA 0.582 5.072 4.556 -0.110 0.000 0.344 628 H C -0.823 174.478 175.328 -0.045 0.000 1.235 628 H CA -0.783 55.237 56.048 -0.047 0.000 1.149 628 H CB 1.864 31.602 29.762 -0.041 0.000 1.885 628 H HN 0.535 8.815 8.280 0.000 0.000 0.558 651 D N 1.288 121.652 120.400 -0.060 0.000 2.172 651 D HA -0.114 4.460 4.640 -0.110 0.000 0.196 651 D C 2.022 178.286 176.300 -0.060 0.000 0.999 651 D CA 0.990 54.982 54.000 -0.013 0.000 0.856 651 D CB 0.061 40.925 40.800 0.107 0.000 0.934 651 D HN 0.178 8.548 8.370 0.000 0.000 0.453 652 L N -0.178 120.935 121.223 -0.185 0.000 2.127 652 L HA 0.075 4.349 4.340 -0.110 0.000 0.203 652 L C 1.858 178.654 176.870 -0.124 0.000 1.080 652 L CA 0.821 55.583 54.840 -0.131 0.000 0.768 652 L CB -0.478 41.484 42.059 -0.162 0.000 0.924 652 L HN -0.024 8.206 8.230 0.000 0.000 0.444 653 I N -0.696 119.752 120.570 -0.202 0.000 2.394 653 I HA -0.217 3.887 4.170 -0.110 0.000 0.251 653 I C 2.232 178.149 176.117 -0.334 0.000 1.136 653 I CA 1.280 62.403 61.300 -0.295 0.000 1.425 653 I CB -0.360 37.429 38.000 -0.353 0.000 1.079 653 I HN 0.185 8.395 8.210 0.000 0.000 0.425 654 I N 0.764 121.194 120.570 -0.233 0.000 2.226 654 I HA -0.265 3.839 4.170 -0.110 0.000 0.245 654 I C 2.548 178.534 176.117 -0.218 0.000 1.100 654 I CA 1.693 62.861 61.300 -0.220 0.000 1.374 654 I CB -0.712 37.222 38.000 -0.109 0.000 1.057 654 I HN 0.263 8.473 8.210 0.000 0.000 0.413 655 A N -0.486 122.302 122.820 -0.053 0.000 1.902 655 A HA -0.141 4.113 4.320 -0.110 0.000 0.217 655 A C 2.410 179.974 177.584 -0.034 0.000 1.181 655 A CA 1.914 54.022 52.037 0.118 0.000 0.623 655 A CB -1.014 18.115 19.000 0.216 0.000 0.818 655 A HN 0.243 8.393 8.150 0.000 0.000 0.443 656 V N 0.150 120.011 119.914 -0.089 0.000 2.427 656 V HA -0.223 3.831 4.120 -0.110 0.000 0.248 656 V C 2.390 178.368 176.094 -0.193 0.000 1.051 656 V CA 1.759 64.011 62.300 -0.081 0.000 1.048 656 V CB -0.653 31.122 31.823 -0.080 0.000 0.666 656 V HN 0.556 8.746 8.190 0.000 0.000 0.456 657 I N -0.500 119.838 120.570 -0.386 0.000 2.163 657 I HA -0.269 3.835 4.170 -0.110 0.000 0.243 657 I C 2.495 178.462 176.117 -0.251 0.000 1.085 657 I CA 1.467 62.531 61.300 -0.393 0.000 1.347 657 I CB -0.293 37.393 38.000 -0.525 0.000 1.044 657 I HN 0.267 8.477 8.210 0.000 0.000 0.408 658 M N 0.066 119.426 119.600 -0.401 0.000 2.254 658 M HA -0.046 4.368 4.480 -0.110 0.000 0.265 658 M C 2.547 178.682 176.300 -0.276 0.000 1.066 658 M CA 1.512 56.513 55.300 -0.499 0.000 1.123 658 M CB -1.409 30.442 32.600 -1.249 0.000 1.388 658 M HN 0.256 8.546 8.290 0.000 0.000 0.425 659 A N 0.836 123.558 122.820 -0.164 0.000 1.898 659 A HA -0.130 4.124 4.320 -0.110 0.000 0.216 659 A C 2.363 179.908 177.584 -0.064 0.000 1.181 659 A CA 2.366 54.408 52.037 0.009 0.000 0.620 659 A CB -1.148 17.924 19.000 0.120 0.000 0.819 659 A HN 0.579 8.729 8.150 0.000 0.000 0.442 660 T N -2.944 111.533 114.554 -0.129 0.000 2.737 660 T HA -0.252 4.032 4.350 -0.110 0.000 0.265 660 T C 1.857 176.368 174.700 -0.314 0.000 1.038 660 T CA 1.522 63.408 62.100 -0.357 0.000 1.144 660 T CB -0.768 67.866 68.868 -0.390 0.000 0.866 660 T HN 0.485 8.725 8.240 0.000 0.000 0.434 661 Y N 2.237 122.393 120.300 -0.240 0.000 2.069 661 Y HA -0.150 4.333 4.550 -0.113 0.000 0.278 661 Y C 1.967 177.816 175.900 -0.084 0.000 1.175 661 Y CA 1.274 59.295 58.100 -0.131 0.000 1.134 661 Y CB -0.713 37.663 38.460 -0.140 0.000 0.965 661 Y HN 0.103 8.383 8.280 0.000 0.000 0.498 662 L N -0.124 120.963 121.223 -0.227 0.000 2.633 662 L HA -0.177 4.097 4.340 -0.110 0.000 0.235 662 L C 2.204 179.021 176.870 -0.089 0.000 1.163 662 L CA 0.842 55.560 54.840 -0.203 0.000 0.859 662 L CB -1.795 40.308 42.059 0.073 0.000 0.973 662 L HN 0.525 8.755 8.230 0.000 0.000 0.451 663 C N -0.830 118.245 119.300 -0.376 0.000 2.481 663 C HA -0.015 4.379 4.460 -0.110 0.000 0.275 663 C C 0.996 175.880 174.990 -0.176 0.000 1.419 663 C CA -0.730 57.867 59.018 -0.702 0.000 1.773 663 C CB -0.671 26.818 27.740 -0.418 0.000 1.862 663 C HN 0.410 8.640 8.230 0.000 0.000 0.530 664 D N 1.058 121.466 120.400 0.012 0.000 2.372 664 D HA 0.051 4.625 4.640 -0.110 0.000 0.243 664 D C 0.614 176.924 176.300 0.017 0.000 1.121 664 D CA 0.303 54.318 54.000 0.025 0.000 0.898 664 D CB 0.362 41.144 40.800 -0.031 0.000 1.202 664 D HN 0.180 8.550 8.370 0.000 0.000 0.428 665 D N 0.564 120.969 120.400 0.007 0.000 2.190 665 D HA -0.155 4.419 4.640 -0.110 0.000 0.200 665 D C 1.842 178.129 176.300 -0.023 0.000 0.992 665 D CA 0.532 54.545 54.000 0.022 0.000 0.854 665 D CB -0.025 40.784 40.800 0.015 0.000 0.936 665 D HN 0.431 8.801 8.370 0.000 0.000 0.462 666 I N 0.170 120.647 120.570 -0.154 0.000 2.423 666 I HA -0.280 3.824 4.170 -0.110 0.000 0.254 666 I C 1.274 177.268 176.117 -0.205 0.000 1.151 666 I CA 1.352 62.519 61.300 -0.222 0.000 1.421 666 I CB 0.033 37.852 38.000 -0.302 0.000 1.079 666 I HN 0.203 8.413 8.210 0.000 0.000 0.431 667 H N 0.117 119.249 119.070 0.103 0.000 2.548 667 H HA 0.226 4.717 4.556 -0.109 0.000 0.265 667 H C 2.155 177.656 175.328 0.287 0.000 0.969 667 H CA 0.726 56.890 56.048 0.194 0.000 1.155 667 H CB -0.094 29.841 29.762 0.288 0.000 1.394 667 H HN 0.414 8.694 8.280 0.000 0.000 0.570 668 A N 1.935 124.948 122.820 0.322 0.000 1.883 668 A HA -0.155 4.099 4.320 -0.110 0.000 0.217 668 A C 2.147 179.883 177.584 0.253 0.000 1.186 668 A CA 1.398 53.632 52.037 0.329 0.000 0.624 668 A CB -0.512 18.598 19.000 0.182 0.000 0.822 668 A HN 0.203 8.353 8.150 0.000 0.000 0.444 669 I N -0.322 120.322 120.570 0.124 0.000 2.530 669 I HA -0.181 3.923 4.170 -0.110 0.000 0.257 669 I C 2.059 178.167 176.117 -0.014 0.000 1.179 669 I CA 1.062 62.392 61.300 0.050 0.000 1.440 669 I CB -1.457 36.553 38.000 0.015 0.000 1.087 669 I HN 0.271 8.481 8.210 0.000 0.000 0.440 670 R N 0.363 120.812 120.500 -0.086 0.000 2.236 670 R HA 0.061 4.335 4.340 -0.110 0.000 0.208 670 R C 0.135 176.138 176.300 -0.495 0.000 1.036 670 R CA 0.195 56.033 56.100 -0.436 0.000 1.001 670 R CB -0.368 29.409 30.300 -0.873 0.000 0.896 670 R HN 0.254 8.524 8.270 0.000 0.000 0.464 671 F N 1.207 121.099 119.950 -0.097 0.000 2.410 671 F HA 0.365 4.823 4.527 -0.115 0.000 0.349 671 F C 0.645 176.449 175.800 0.008 0.000 1.117 671 F CA -0.601 57.410 58.000 0.018 0.000 1.104 671 F CB 1.027 40.055 39.000 0.047 0.000 1.122 671 F HN -0.310 7.990 8.300 0.000 0.000 0.483 672 R N 1.041 121.659 120.500 0.197 0.000 2.867 672 R HA 0.652 4.926 4.340 -0.110 0.000 0.268 672 R C -1.458 174.926 176.300 0.141 0.000 1.014 672 R CA -1.360 54.768 56.100 0.045 0.000 0.946 672 R CB 1.329 31.504 30.300 -0.208 0.000 1.208 672 R HN 0.273 8.543 8.270 0.000 0.000 0.477 673 V N 2.566 122.529 119.914 0.082 0.000 2.617 673 V HA -0.061 3.993 4.120 -0.110 0.000 0.304 673 V C 0.587 176.804 176.094 0.205 0.000 1.040 673 V CA 0.299 62.677 62.300 0.131 0.000 1.149 673 V CB 0.515 32.379 31.823 0.068 0.000 0.914 673 V HN 0.925 9.115 8.190 0.000 0.000 0.487 674 S N 0.000 115.900 115.700 0.334 0.000 2.498 674 S HA 0.000 4.404 4.470 -0.110 0.000 0.327 674 S CA 0.000 58.412 58.200 0.353 0.000 1.107 674 S CB 0.000 63.522 63.200 0.537 0.000 0.593 674 S HN 0.000 8.310 8.310 0.000 0.000 0.517