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 3m6m_1_F DATA FIRST_RESID 462 DATA SEQUENCE MRMLVADDHE ANRMVLQRLL XXXXXKVLCV NGAEQVLDAM AEEDYDAVIV DATA SEQUENCE DLHMPGMNGL DMLKQLRVMQ ASGMRYTPVV VLSADVTPEA IRACEQAGAR DATA SEQUENCE AFLAKPVVAA KLLDTLADLA 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 462 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 462 M C 0.000 176.323 176.300 0.038 0.000 1.140 462 M CA 0.000 55.316 55.300 0.027 0.000 0.988 462 M CB 0.000 32.616 32.600 0.027 0.000 1.302 463 R N 2.896 123.431 120.500 0.059 0.000 2.310 463 R HA 0.741 5.081 4.340 -0.000 0.000 0.324 463 R C -1.249 175.169 176.300 0.196 0.000 0.955 463 R CA -0.513 55.652 56.100 0.108 0.000 0.830 463 R CB 1.304 31.638 30.300 0.057 0.000 1.154 463 R HN 0.766 9.036 8.270 -0.000 0.000 0.458 464 M N 4.002 123.695 119.600 0.155 0.000 2.528 464 M HA 0.419 4.899 4.480 -0.000 0.000 0.318 464 M C -1.068 175.217 176.300 -0.025 0.000 1.195 464 M CA -1.140 54.202 55.300 0.070 0.000 1.000 464 M CB 1.476 34.085 32.600 0.016 0.000 1.615 464 M HN 0.444 8.734 8.290 -0.000 0.000 0.469 465 L N 2.447 123.550 121.223 -0.200 0.000 2.504 465 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 465 L C -1.505 175.228 176.870 -0.228 0.000 0.975 465 L CA -0.363 54.250 54.840 -0.378 0.000 0.864 465 L CB 1.438 42.965 42.059 -0.886 0.000 1.212 465 L HN 0.436 8.666 8.230 -0.000 0.000 0.416 466 V N 3.475 123.296 119.914 -0.155 0.000 2.547 466 V HA 0.958 5.078 4.120 -0.000 0.000 0.299 466 V C 0.184 176.219 176.094 -0.100 0.000 1.040 466 V CA -0.248 61.987 62.300 -0.109 0.000 0.913 466 V CB 1.444 33.224 31.823 -0.071 0.000 0.992 466 V HN 0.923 9.113 8.190 -0.000 0.000 0.449 467 A N 3.020 125.789 122.820 -0.086 0.000 2.381 467 A HA 0.784 5.104 4.320 -0.000 0.000 0.299 467 A C -1.116 176.440 177.584 -0.047 0.000 1.049 467 A CA -0.409 51.587 52.037 -0.069 0.000 0.715 467 A CB 1.372 20.325 19.000 -0.078 0.000 1.222 467 A HN 0.798 8.948 8.150 -0.000 0.000 0.428 468 D N 1.314 121.698 120.400 -0.028 0.000 2.837 468 D HA 0.153 4.793 4.640 -0.000 0.000 0.220 468 D C -0.389 175.912 176.300 0.002 0.000 1.236 468 D CA -0.147 53.853 54.000 -0.001 0.000 0.838 468 D CB 1.939 42.750 40.800 0.018 0.000 1.647 468 D HN 0.552 8.922 8.370 -0.000 0.000 0.486 469 D N 0.602 121.004 120.400 0.004 0.000 2.234 469 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 469 D C 0.332 176.569 176.300 -0.105 0.000 0.962 469 D CA 0.798 54.762 54.000 -0.059 0.000 0.855 469 D CB 0.011 40.755 40.800 -0.093 0.000 0.951 469 D HN 0.358 8.728 8.370 -0.000 0.000 0.500 470 H N 1.395 120.459 119.070 -0.010 0.000 2.582 470 H HA 0.066 4.622 4.556 -0.000 0.000 0.345 470 H C 1.378 176.699 175.328 -0.012 0.000 1.104 470 H CA 0.247 56.289 56.048 -0.009 0.000 1.390 470 H CB 1.621 31.379 29.762 -0.008 0.000 1.461 470 H HN 0.329 8.609 8.280 -0.000 0.000 0.551 471 E N 1.853 122.117 120.200 0.107 0.000 2.152 471 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 471 E C 1.678 178.310 176.600 0.053 0.000 0.983 471 E CA 0.861 57.294 56.400 0.056 0.000 0.818 471 E CB 0.070 29.791 29.700 0.036 0.000 0.758 471 E HN 0.553 8.913 8.360 -0.000 0.000 0.467 472 A N 1.508 124.370 122.820 0.070 0.000 1.968 472 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 472 A C 1.761 179.354 177.584 0.015 0.000 1.169 472 A CA 1.387 53.442 52.037 0.030 0.000 0.638 472 A CB -0.561 18.448 19.000 0.014 0.000 0.812 472 A HN 0.250 8.400 8.150 -0.000 0.000 0.446 473 N N -0.566 118.151 118.700 0.028 0.000 2.216 473 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 473 N C 1.885 177.398 175.510 0.005 0.000 1.017 473 N CA 0.980 54.035 53.050 0.009 0.000 0.861 473 N CB -0.149 38.348 38.487 0.017 0.000 0.986 473 N HN 0.414 8.794 8.380 -0.000 0.000 0.428 474 R N 0.171 120.679 120.500 0.013 0.000 2.092 474 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 474 R C 1.847 178.145 176.300 -0.003 0.000 1.119 474 R CA 1.126 57.226 56.100 0.000 0.000 0.970 474 R CB -0.181 30.120 30.300 0.001 0.000 0.864 474 R HN 0.326 8.596 8.270 -0.000 0.000 0.440 475 M N 0.188 119.789 119.600 0.001 0.000 2.236 475 M HA -0.095 4.385 4.480 -0.000 0.000 0.266 475 M C 2.355 178.653 176.300 -0.004 0.000 1.070 475 M CA 1.166 56.466 55.300 -0.000 0.000 1.137 475 M CB -0.034 32.568 32.600 0.003 0.000 1.378 475 M HN 0.050 8.340 8.290 -0.000 0.000 0.426 476 V N -1.792 118.119 119.914 -0.005 0.000 2.548 476 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 476 V C 1.955 178.043 176.094 -0.010 0.000 1.055 476 V CA 1.367 63.662 62.300 -0.008 0.000 1.065 476 V CB -1.005 30.811 31.823 -0.011 0.000 0.681 476 V HN 0.435 8.625 8.190 -0.000 0.000 0.462 477 L N -0.293 120.922 121.223 -0.013 0.000 2.179 477 L HA -0.050 4.289 4.340 -0.000 0.000 0.208 477 L C 2.860 179.722 176.870 -0.013 0.000 1.096 477 L CA 1.725 56.555 54.840 -0.016 0.000 0.779 477 L CB -0.469 41.577 42.059 -0.022 0.000 0.922 477 L HN 0.374 8.604 8.230 -0.000 0.000 0.443 478 Q N 0.101 119.894 119.800 -0.011 0.000 2.172 478 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 478 Q C 2.285 178.283 176.000 -0.004 0.000 0.964 478 Q CA 1.078 56.877 55.803 -0.007 0.000 0.855 478 Q CB 0.231 28.965 28.738 -0.006 0.000 0.918 478 Q HN 0.388 8.658 8.270 -0.000 0.000 0.444 479 R N -0.085 120.412 120.500 -0.004 0.000 2.090 479 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 479 R C 2.344 178.643 176.300 -0.002 0.000 1.110 479 R CA 1.209 57.307 56.100 -0.002 0.000 0.973 479 R CB -0.210 30.089 30.300 -0.003 0.000 0.869 479 R HN 0.296 8.566 8.270 -0.000 0.000 0.440 480 L N -1.019 120.202 121.223 -0.004 0.000 2.341 480 L HA 0.164 4.504 4.340 -0.000 0.000 0.214 480 L C 0.498 177.367 176.870 -0.003 0.000 1.115 480 L CA 0.992 55.830 54.840 -0.004 0.000 0.820 480 L CB -0.169 41.887 42.059 -0.006 0.000 0.944 480 L HN -0.137 8.093 8.230 -0.000 0.000 0.452 488 V N 4.427 124.369 119.914 0.046 0.000 2.686 488 V HA 0.591 4.711 4.120 -0.000 0.000 0.306 488 V C -1.212 174.904 176.094 0.036 0.000 1.065 488 V CA -0.889 61.432 62.300 0.035 0.000 0.894 488 V CB 1.811 33.639 31.823 0.008 0.000 1.004 488 V HN 0.657 8.847 8.190 -0.000 0.000 0.424 489 L N 4.560 125.796 121.223 0.023 0.000 2.341 489 L HA 0.773 5.113 4.340 -0.000 0.000 0.278 489 L C -0.646 176.193 176.870 -0.051 0.000 1.005 489 L CA 0.268 55.111 54.840 0.005 0.000 0.818 489 L CB 1.475 43.563 42.059 0.049 0.000 1.259 489 L HN 0.794 9.024 8.230 -0.000 0.000 0.418 490 C N 3.946 123.226 119.300 -0.034 0.000 2.382 490 C HA 0.853 5.313 4.460 -0.000 0.000 0.327 490 C C -0.134 174.832 174.990 -0.041 0.000 1.250 490 C CA -0.671 58.321 59.018 -0.044 0.000 1.707 490 C CB 1.302 29.025 27.740 -0.028 0.000 2.272 490 C HN 0.687 8.917 8.230 -0.000 0.000 0.506 491 V N 4.029 123.912 119.914 -0.052 0.000 3.130 491 V HA 0.435 4.555 4.120 -0.000 0.000 0.310 491 V C 0.251 176.322 176.094 -0.040 0.000 1.158 491 V CA -0.392 61.883 62.300 -0.042 0.000 1.029 491 V CB 2.268 34.062 31.823 -0.048 0.000 1.057 491 V HN 0.997 9.187 8.190 -0.000 0.000 0.436 492 N N 1.693 120.373 118.700 -0.033 0.000 2.124 492 N HA 0.036 4.776 4.740 -0.000 0.000 0.189 492 N C 0.700 176.190 175.510 -0.034 0.000 1.050 492 N CA 1.206 54.236 53.050 -0.032 0.000 0.848 492 N CB -0.029 38.440 38.487 -0.030 0.000 1.027 492 N HN 0.768 9.148 8.380 -0.000 0.000 0.435 493 G N -0.735 108.046 108.800 -0.033 0.000 2.537 493 G HA2 0.457 4.417 3.960 -0.000 0.000 0.297 493 G HA3 0.457 4.417 3.960 -0.000 0.000 0.297 493 G C 0.630 175.509 174.900 -0.035 0.000 1.310 493 G CA 0.191 45.272 45.100 -0.031 0.000 1.027 493 G HN 0.305 8.595 8.290 -0.000 0.000 0.505 494 A N -1.117 121.684 122.820 -0.031 0.000 1.975 494 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 494 A C 1.944 179.511 177.584 -0.029 0.000 1.170 494 A CA 1.425 53.442 52.037 -0.034 0.000 0.656 494 A CB -0.253 18.730 19.000 -0.029 0.000 0.821 494 A HN 0.689 8.839 8.150 -0.000 0.000 0.449 495 E N -0.362 119.825 120.200 -0.023 0.000 2.150 495 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 495 E C 2.124 178.713 176.600 -0.018 0.000 0.985 495 E CA 1.306 57.696 56.400 -0.017 0.000 0.814 495 E CB -0.096 29.596 29.700 -0.013 0.000 0.752 495 E HN 0.667 9.027 8.360 -0.000 0.000 0.466 496 Q N 0.194 119.980 119.800 -0.023 0.000 2.137 496 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 496 Q C 2.184 178.165 176.000 -0.032 0.000 0.960 496 Q CA 0.614 56.403 55.803 -0.023 0.000 0.847 496 Q CB -0.120 28.603 28.738 -0.025 0.000 0.915 496 Q HN 0.115 8.385 8.270 -0.000 0.000 0.448 497 V N 0.055 119.939 119.914 -0.049 0.000 2.626 497 V HA -0.144 3.976 4.120 -0.000 0.000 0.252 497 V C 1.584 177.645 176.094 -0.055 0.000 1.067 497 V CA 1.234 63.489 62.300 -0.076 0.000 1.081 497 V CB -0.123 31.640 31.823 -0.099 0.000 0.686 497 V HN 0.369 8.559 8.190 -0.000 0.000 0.468 498 L N -0.382 120.821 121.223 -0.034 0.000 2.156 498 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 498 L C 2.345 179.215 176.870 0.000 0.000 1.095 498 L CA 1.516 56.346 54.840 -0.016 0.000 0.770 498 L CB -0.625 41.426 42.059 -0.013 0.000 0.914 498 L HN 0.313 8.543 8.230 -0.000 0.000 0.439 499 D N 0.321 120.720 120.400 -0.000 0.000 2.149 499 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 499 D C 2.235 178.553 176.300 0.029 0.000 0.972 499 D CA 1.429 55.436 54.000 0.011 0.000 0.835 499 D CB 0.103 40.907 40.800 0.006 0.000 0.966 499 D HN 0.281 8.651 8.370 -0.000 0.000 0.476 500 A N 0.574 123.410 122.820 0.028 0.000 1.930 500 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 500 A C 2.216 179.901 177.584 0.168 0.000 1.175 500 A CA 0.971 53.053 52.037 0.076 0.000 0.627 500 A CB -0.443 18.568 19.000 0.018 0.000 0.815 500 A HN 0.131 8.281 8.150 -0.000 0.000 0.443 501 M N -0.765 118.902 119.600 0.111 0.000 2.319 501 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 501 M C 2.366 178.728 176.300 0.105 0.000 1.068 501 M CA 1.002 56.397 55.300 0.159 0.000 1.118 501 M CB -0.199 32.443 32.600 0.071 0.000 1.395 501 M HN 0.486 8.776 8.290 -0.000 0.000 0.435 502 A N -0.297 122.562 122.820 0.064 0.000 1.969 502 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 502 A C 2.120 179.725 177.584 0.035 0.000 1.169 502 A CA 1.376 53.437 52.037 0.040 0.000 0.635 502 A CB -0.343 18.673 19.000 0.027 0.000 0.810 502 A HN 0.392 8.542 8.150 -0.000 0.000 0.445 503 E N -0.108 120.120 120.200 0.046 0.000 2.079 503 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 503 E C 0.111 176.713 176.600 0.004 0.000 0.961 503 E CA 0.441 56.857 56.400 0.027 0.000 0.823 503 E CB 0.130 29.849 29.700 0.032 0.000 0.789 503 E HN 0.550 8.910 8.360 -0.000 0.000 0.459 504 E N 1.225 121.433 120.200 0.013 0.000 2.232 504 E HA 0.240 4.590 4.350 -0.000 0.000 0.264 504 E C -0.772 175.713 176.600 -0.192 0.000 0.973 504 E CA -0.519 55.800 56.400 -0.135 0.000 0.849 504 E CB 1.169 30.714 29.700 -0.258 0.000 1.198 504 E HN 0.065 8.425 8.360 -0.000 0.000 0.407 505 D N 0.813 121.014 120.400 -0.332 0.000 2.168 505 D HA 0.358 4.998 4.640 -0.000 0.000 0.246 505 D C -0.746 175.268 176.300 -0.475 0.000 1.050 505 D CA -0.055 53.799 54.000 -0.244 0.000 0.857 505 D CB 0.841 41.561 40.800 -0.133 0.000 1.169 505 D HN 0.250 8.620 8.370 -0.000 0.000 0.453 506 Y N 0.226 120.510 120.300 -0.026 0.000 2.512 506 Y HA 0.142 4.692 4.550 -0.000 0.000 0.348 506 Y C 0.889 176.767 175.900 -0.036 0.000 0.990 506 Y CA -0.831 57.251 58.100 -0.030 0.000 1.033 506 Y CB 1.729 40.166 38.460 -0.038 0.000 1.259 506 Y HN 0.139 8.419 8.280 -0.000 0.000 0.461 507 D N 1.224 121.705 120.400 0.135 0.000 2.123 507 D HA 0.218 4.858 4.640 -0.000 0.000 0.200 507 D C 0.020 176.344 176.300 0.040 0.000 0.976 507 D CA 1.458 55.498 54.000 0.067 0.000 0.831 507 D CB 0.303 41.135 40.800 0.053 0.000 0.974 507 D HN 0.528 8.898 8.370 -0.000 0.000 0.469 508 A N -0.682 122.164 122.820 0.043 0.000 2.604 508 A HA 0.597 4.917 4.320 -0.000 0.000 0.295 508 A C -1.545 176.010 177.584 -0.049 0.000 1.067 508 A CA -0.630 51.397 52.037 -0.016 0.000 0.683 508 A CB 1.492 20.484 19.000 -0.013 0.000 1.281 508 A HN -0.115 8.035 8.150 -0.000 0.000 0.407 509 V N 2.055 121.915 119.914 -0.090 0.000 2.448 509 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 509 V C -0.530 175.501 176.094 -0.105 0.000 1.025 509 V CA -0.218 62.006 62.300 -0.127 0.000 0.859 509 V CB 1.412 33.148 31.823 -0.145 0.000 0.988 509 V HN 0.675 8.865 8.190 -0.000 0.000 0.431 510 I N 5.097 125.603 120.570 -0.107 0.000 2.339 510 I HA 0.613 4.783 4.170 -0.000 0.000 0.290 510 I C -0.516 175.541 176.117 -0.100 0.000 0.994 510 I CA -0.674 60.569 61.300 -0.094 0.000 1.191 510 I CB 1.780 39.733 38.000 -0.078 0.000 1.343 510 I HN 0.356 8.566 8.210 -0.000 0.000 0.458 511 V N 5.337 125.189 119.914 -0.104 0.000 2.789 511 V HA 0.369 4.489 4.120 -0.000 0.000 0.311 511 V C -1.154 174.875 176.094 -0.109 0.000 1.073 511 V CA -0.457 61.783 62.300 -0.099 0.000 0.921 511 V CB 2.644 34.411 31.823 -0.093 0.000 1.009 511 V HN 0.747 8.937 8.190 -0.000 0.000 0.426 512 D N 3.119 123.470 120.400 -0.083 0.000 2.304 512 D HA 0.229 4.869 4.640 -0.000 0.000 0.250 512 D C 0.667 176.911 176.300 -0.094 0.000 1.107 512 D CA -0.155 53.800 54.000 -0.075 0.000 0.885 512 D CB 1.783 42.572 40.800 -0.017 0.000 1.192 512 D HN 0.441 8.811 8.370 -0.000 0.000 0.436 513 L N 4.073 125.211 121.223 -0.142 0.000 2.005 513 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 513 L C 0.253 176.970 176.870 -0.254 0.000 1.072 513 L CA 1.689 56.391 54.840 -0.230 0.000 0.744 513 L CB -0.565 41.296 42.059 -0.329 0.000 0.895 513 L HN 0.521 8.751 8.230 -0.000 0.000 0.433 514 H N 0.482 119.558 119.070 0.009 0.000 2.872 514 H HA 0.496 5.052 4.556 -0.000 0.000 0.273 514 H C -0.569 174.772 175.328 0.021 0.000 1.205 514 H CA 0.055 56.116 56.048 0.022 0.000 1.342 514 H CB 0.137 29.919 29.762 0.033 0.000 1.469 514 H HN 0.206 8.486 8.280 -0.000 0.000 0.487 515 M N 3.376 123.027 119.600 0.085 0.000 2.457 515 M HA 0.357 4.837 4.480 -0.000 0.000 0.300 515 M C -2.493 173.826 176.300 0.031 0.000 1.141 515 M CA -2.138 53.188 55.300 0.043 0.000 0.901 515 M CB 2.486 35.090 32.600 0.007 0.000 1.687 515 M HN 0.303 8.593 8.290 -0.000 0.000 0.449 516 P HA 0.221 4.641 4.420 -0.000 0.000 0.269 516 P C 0.633 177.933 177.300 0.000 0.000 1.209 516 P CA 0.755 63.857 63.100 0.004 0.000 0.776 516 P CB 0.595 32.285 31.700 -0.016 0.000 0.876 517 G N 1.720 110.522 108.800 0.004 0.000 2.950 517 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.299 517 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.299 517 G C 0.025 174.927 174.900 0.003 0.000 1.310 517 G CA 0.302 45.403 45.100 0.001 0.000 0.994 517 G HN 0.691 8.981 8.290 -0.000 0.000 0.575 518 M N 2.973 122.571 119.600 -0.002 0.000 2.157 518 M HA 0.471 4.951 4.480 -0.000 0.000 0.354 518 M C 0.502 176.797 176.300 -0.007 0.000 1.170 518 M CA -0.646 54.651 55.300 -0.004 0.000 1.060 518 M CB 0.796 33.391 32.600 -0.009 0.000 1.615 518 M HN 0.862 9.152 8.290 -0.000 0.000 0.460 519 N N 3.607 122.303 118.700 -0.008 0.000 2.538 519 N HA 0.414 5.154 4.740 -0.000 0.000 0.292 519 N C 0.766 176.253 175.510 -0.039 0.000 1.262 519 N CA -0.158 52.880 53.050 -0.021 0.000 0.976 519 N CB 0.068 38.543 38.487 -0.020 0.000 1.161 519 N HN 0.677 9.057 8.380 -0.000 0.000 0.598 520 G N -0.434 108.327 108.800 -0.066 0.000 2.422 520 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 520 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 520 G C 1.220 176.095 174.900 -0.042 0.000 1.146 520 G CA 0.948 46.007 45.100 -0.067 0.000 0.769 520 G HN 0.481 8.771 8.290 -0.000 0.000 0.547 521 L N 0.733 121.934 121.223 -0.036 0.000 2.044 521 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 521 L C 2.157 179.023 176.870 -0.006 0.000 1.075 521 L CA 1.951 56.785 54.840 -0.010 0.000 0.747 521 L CB -0.407 41.649 42.059 -0.005 0.000 0.903 521 L HN 0.080 8.310 8.230 -0.000 0.000 0.435 522 D N -0.587 119.808 120.400 -0.009 0.000 2.123 522 D HA -0.263 4.377 4.640 -0.000 0.000 0.196 522 D C 2.157 178.453 176.300 -0.007 0.000 0.992 522 D CA 1.721 55.718 54.000 -0.004 0.000 0.833 522 D CB -0.197 40.601 40.800 -0.004 0.000 0.954 522 D HN 0.435 8.805 8.370 -0.000 0.000 0.455 523 M N 0.163 119.754 119.600 -0.015 0.000 2.132 523 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 523 M C 1.991 178.283 176.300 -0.015 0.000 1.065 523 M CA 0.947 56.236 55.300 -0.019 0.000 1.122 523 M CB -0.003 32.578 32.600 -0.031 0.000 1.365 523 M HN -0.028 8.262 8.290 -0.000 0.000 0.411 524 L N 1.000 122.216 121.223 -0.012 0.000 2.017 524 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 524 L C 2.225 179.100 176.870 0.009 0.000 1.073 524 L CA 1.939 56.778 54.840 -0.002 0.000 0.745 524 L CB -0.733 41.331 42.059 0.007 0.000 0.894 524 L HN 0.248 8.478 8.230 -0.000 0.000 0.432 525 K N -1.233 119.172 120.400 0.010 0.000 2.057 525 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 525 K C 2.133 178.740 176.600 0.013 0.000 1.049 525 K CA 1.643 57.938 56.287 0.014 0.000 0.931 525 K CB -0.189 32.317 32.500 0.011 0.000 0.714 525 K HN 0.397 8.647 8.250 -0.000 0.000 0.440 526 Q N 0.824 120.628 119.800 0.007 0.000 2.167 526 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 526 Q C 2.073 178.078 176.000 0.008 0.000 0.970 526 Q CA 0.775 56.582 55.803 0.006 0.000 0.855 526 Q CB 0.107 28.846 28.738 0.001 0.000 0.911 526 Q HN 0.278 8.548 8.270 -0.000 0.000 0.438 527 L N 0.046 121.271 121.223 0.004 0.000 2.109 527 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 527 L C 2.517 179.400 176.870 0.022 0.000 1.086 527 L CA 0.993 55.835 54.840 0.004 0.000 0.760 527 L CB -0.122 41.928 42.059 -0.014 0.000 0.910 527 L HN 0.124 8.354 8.230 -0.000 0.000 0.437 528 R N -0.635 119.883 120.500 0.030 0.000 2.083 528 R HA -0.194 4.145 4.340 -0.000 0.000 0.237 528 R C 2.143 178.469 176.300 0.044 0.000 1.137 528 R CA 2.164 58.293 56.100 0.049 0.000 0.951 528 R CB -0.983 29.344 30.300 0.045 0.000 0.851 528 R HN 0.305 8.575 8.270 -0.000 0.000 0.434 529 V N 0.125 120.058 119.914 0.030 0.000 2.515 529 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 529 V C 1.960 178.071 176.094 0.028 0.000 1.058 529 V CA 2.055 64.370 62.300 0.026 0.000 1.064 529 V CB -0.211 31.624 31.823 0.019 0.000 0.675 529 V HN 0.462 8.652 8.190 -0.000 0.000 0.461 530 M N -0.755 118.861 119.600 0.027 0.000 2.117 530 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 530 M C 2.273 178.596 176.300 0.039 0.000 1.065 530 M CA 2.246 57.563 55.300 0.027 0.000 1.114 530 M CB -0.348 32.265 32.600 0.021 0.000 1.361 530 M HN 0.357 8.647 8.290 -0.000 0.000 0.408 531 Q N -0.331 119.502 119.800 0.054 0.000 2.167 531 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 531 Q C 2.080 178.123 176.000 0.072 0.000 0.970 531 Q CA 1.414 57.267 55.803 0.084 0.000 0.855 531 Q CB -0.199 28.625 28.738 0.143 0.000 0.911 531 Q HN 0.577 8.847 8.270 -0.000 0.000 0.438 532 A N 0.020 122.874 122.820 0.056 0.000 2.119 532 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 532 A C 1.989 179.590 177.584 0.030 0.000 1.153 532 A CA 0.872 52.933 52.037 0.039 0.000 0.692 532 A CB 0.025 19.045 19.000 0.032 0.000 0.799 532 A HN 0.151 8.301 8.150 -0.000 0.000 0.458 533 S N -1.852 113.866 115.700 0.030 0.000 2.528 533 S HA 0.342 4.812 4.470 -0.000 0.000 0.219 533 S C 1.419 176.033 174.600 0.023 0.000 0.985 533 S CA 0.884 59.097 58.200 0.023 0.000 0.914 533 S CB 0.321 63.534 63.200 0.021 0.000 0.776 533 S HN 1.271 9.581 8.310 -0.000 0.000 0.526 534 G N 0.736 109.554 108.800 0.030 0.000 2.624 534 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.190 534 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.190 534 G C 0.148 175.070 174.900 0.037 0.000 1.008 534 G CA -0.282 44.836 45.100 0.030 0.000 0.731 534 G HN 0.353 8.643 8.290 -0.000 0.000 0.478 535 M N 2.396 122.021 119.600 0.040 0.000 2.250 535 M HA 0.287 4.767 4.480 -0.000 0.000 0.337 535 M C 0.891 177.229 176.300 0.063 0.000 1.161 535 M CA -0.156 55.170 55.300 0.043 0.000 1.088 535 M CB 0.427 33.050 32.600 0.038 0.000 1.639 535 M HN 0.200 8.490 8.290 -0.000 0.000 0.447 536 R N 3.613 124.147 120.500 0.057 0.000 2.585 536 R HA -0.047 4.293 4.340 -0.000 0.000 0.275 536 R C -1.284 175.079 176.300 0.105 0.000 1.018 536 R CA 0.235 56.382 56.100 0.079 0.000 1.072 536 R CB 0.125 30.456 30.300 0.052 0.000 0.953 536 R HN 0.680 8.950 8.270 -0.000 0.000 0.419 537 Y N 2.454 122.766 120.300 0.020 0.000 2.442 537 Y HA 0.032 4.582 4.550 0.000 0.000 0.330 537 Y C 0.015 175.933 175.900 0.030 0.000 1.129 537 Y CA 0.481 58.594 58.100 0.022 0.000 1.365 537 Y CB 0.704 39.174 38.460 0.017 0.000 1.233 537 Y HN 0.570 8.850 8.280 -0.000 0.000 0.529 538 T N 6.995 121.150 114.554 -0.664 0.000 2.879 538 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 538 T C -3.119 171.095 174.700 -0.809 0.000 0.993 538 T CA -2.307 59.477 62.100 -0.526 0.000 0.975 538 T CB 1.811 70.562 68.868 -0.194 0.000 0.981 538 T HN 0.451 8.691 8.240 -0.000 0.000 0.439 539 P HA 0.332 4.752 4.420 -0.000 0.000 0.271 539 P C -0.762 176.440 177.300 -0.163 0.000 1.216 539 P CA -0.383 62.552 63.100 -0.276 0.000 0.776 539 P CB 0.927 32.618 31.700 -0.015 0.000 0.881 540 V N 4.016 123.871 119.914 -0.099 0.000 2.444 540 V HA 0.246 4.366 4.120 -0.000 0.000 0.294 540 V C 0.256 176.328 176.094 -0.037 0.000 1.022 540 V CA -0.855 61.400 62.300 -0.075 0.000 0.850 540 V CB 2.104 33.883 31.823 -0.074 0.000 0.992 540 V HN 0.398 8.588 8.190 -0.000 0.000 0.426 541 V N 6.999 126.881 119.914 -0.053 0.000 2.427 541 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 541 V C -0.333 175.691 176.094 -0.116 0.000 1.034 541 V CA -0.085 62.180 62.300 -0.059 0.000 0.893 541 V CB 1.932 33.726 31.823 -0.048 0.000 0.982 541 V HN 0.643 8.833 8.190 -0.000 0.000 0.452 542 V N 7.601 127.402 119.914 -0.187 0.000 2.547 542 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 542 V C -0.123 175.682 176.094 -0.483 0.000 1.040 542 V CA -0.637 61.466 62.300 -0.329 0.000 0.913 542 V CB 1.534 33.123 31.823 -0.390 0.000 0.992 542 V HN 0.758 8.948 8.190 -0.000 0.000 0.449 543 L N 4.278 125.280 121.223 -0.368 0.000 2.362 543 L HA 0.847 5.187 4.340 -0.000 0.000 0.275 543 L C -0.177 176.536 176.870 -0.261 0.000 0.998 543 L CA -0.152 54.504 54.840 -0.307 0.000 0.820 543 L CB 2.090 44.052 42.059 -0.162 0.000 1.270 543 L HN 0.875 9.105 8.230 -0.000 0.000 0.415 544 S N 0.717 116.291 115.700 -0.210 0.000 2.547 544 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 544 S C 0.101 174.733 174.600 0.054 0.000 1.150 544 S CA -0.156 58.028 58.200 -0.027 0.000 0.850 544 S CB 1.797 65.010 63.200 0.022 0.000 1.118 544 S HN 0.639 8.949 8.310 -0.000 0.000 0.461 545 A N 0.692 123.573 122.820 0.101 0.000 1.970 545 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 545 A C 0.473 178.117 177.584 0.100 0.000 1.170 545 A CA 0.831 52.910 52.037 0.070 0.000 0.645 545 A CB -0.613 18.406 19.000 0.032 0.000 0.816 545 A HN 0.816 8.966 8.150 -0.000 0.000 0.447 546 D N -0.129 120.369 120.400 0.164 0.000 2.348 546 D HA 0.214 4.854 4.640 -0.000 0.000 0.253 546 D C 0.318 176.741 176.300 0.205 0.000 1.161 546 D CA 0.114 54.215 54.000 0.169 0.000 0.876 546 D CB 1.862 42.796 40.800 0.222 0.000 1.160 546 D HN -0.037 8.333 8.370 -0.000 0.000 0.459 547 V N 2.970 122.963 119.914 0.133 0.000 3.596 547 V HA -0.039 4.080 4.120 -0.000 0.000 0.289 547 V C 0.157 176.277 176.094 0.043 0.000 1.336 547 V CA 0.212 62.581 62.300 0.114 0.000 1.137 547 V CB -0.226 31.646 31.823 0.080 0.000 0.966 547 V HN 0.528 8.718 8.190 -0.000 0.000 0.428 548 T N 3.409 117.992 114.554 0.048 0.000 2.866 548 T HA 0.045 4.395 4.350 -0.000 0.000 0.293 548 T C -1.223 173.447 174.700 -0.050 0.000 1.005 548 T CA -0.276 61.829 62.100 0.010 0.000 1.162 548 T CB 0.612 69.500 68.868 0.034 0.000 0.968 548 T HN 0.363 8.603 8.240 -0.000 0.000 0.530 549 P HA -0.139 4.281 4.420 -0.000 0.000 0.222 549 P C 1.319 178.558 177.300 -0.101 0.000 1.147 549 P CA 0.949 63.991 63.100 -0.097 0.000 0.790 549 P CB 0.223 31.886 31.700 -0.061 0.000 0.780 550 E N 0.182 120.346 120.200 -0.061 0.000 2.208 550 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 550 E C 1.902 178.471 176.600 -0.051 0.000 0.988 550 E CA 0.908 57.281 56.400 -0.045 0.000 0.828 550 E CB -0.664 29.027 29.700 -0.016 0.000 0.763 550 E HN 0.135 8.495 8.360 -0.000 0.000 0.478 551 A N 1.573 124.358 122.820 -0.057 0.000 1.975 551 A HA 0.082 4.402 4.320 -0.000 0.000 0.215 551 A C 2.201 179.687 177.584 -0.163 0.000 1.170 551 A CA 0.417 52.434 52.037 -0.034 0.000 0.656 551 A CB -0.384 18.657 19.000 0.069 0.000 0.821 551 A HN 0.195 8.345 8.150 -0.000 0.000 0.449 552 I N -0.677 119.637 120.570 -0.426 0.000 2.202 552 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 552 I C 2.676 178.586 176.117 -0.344 0.000 1.091 552 I CA 1.309 62.127 61.300 -0.804 0.000 1.368 552 I CB -0.367 37.112 38.000 -0.869 0.000 1.058 552 I HN 0.204 8.414 8.210 -0.000 0.000 0.410 553 R N 0.886 121.263 120.500 -0.205 0.000 2.081 553 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 553 R C 2.469 178.734 176.300 -0.058 0.000 1.131 553 R CA 1.520 57.556 56.100 -0.106 0.000 0.960 553 R CB -0.486 29.767 30.300 -0.077 0.000 0.856 553 R HN 0.395 8.665 8.270 -0.000 0.000 0.436 554 A N 0.133 122.925 122.820 -0.047 0.000 1.969 554 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 554 A C 2.270 179.863 177.584 0.014 0.000 1.169 554 A CA 1.286 53.317 52.037 -0.010 0.000 0.635 554 A CB -0.618 18.381 19.000 -0.001 0.000 0.810 554 A HN 0.439 8.589 8.150 -0.000 0.000 0.445 555 C N 0.016 119.335 119.300 0.031 0.000 2.476 555 C HA -0.053 4.407 4.460 -0.000 0.000 0.278 555 C C 2.698 177.734 174.990 0.076 0.000 1.274 555 C CA 1.029 60.101 59.018 0.089 0.000 1.713 555 C CB -1.089 26.790 27.740 0.232 0.000 2.039 555 C HN 0.859 9.089 8.230 -0.000 0.000 0.484 556 E N 0.231 120.463 120.200 0.053 0.000 2.268 556 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 556 E C 1.629 178.250 176.600 0.034 0.000 0.995 556 E CA 0.869 57.299 56.400 0.049 0.000 0.836 556 E CB -0.366 29.351 29.700 0.028 0.000 0.763 556 E HN 0.552 8.912 8.360 -0.000 0.000 0.491 557 Q N 0.211 120.023 119.800 0.020 0.000 2.435 557 Q HA 0.123 4.463 4.340 -0.000 0.000 0.207 557 Q C 1.766 177.781 176.000 0.025 0.000 0.956 557 Q CA 1.128 56.941 55.803 0.017 0.000 0.917 557 Q CB 0.502 29.243 28.738 0.005 0.000 0.997 557 Q HN 0.472 8.742 8.270 -0.000 0.000 0.497 558 A N -0.740 122.100 122.820 0.033 0.000 2.147 558 A HA 0.408 4.728 4.320 -0.000 0.000 0.211 558 A C 1.423 179.036 177.584 0.049 0.000 1.160 558 A CA 1.109 53.167 52.037 0.036 0.000 0.781 558 A CB 0.355 19.374 19.000 0.032 0.000 0.842 558 A HN 0.364 8.514 8.150 -0.000 0.000 0.475 559 G N -2.333 106.504 108.800 0.061 0.000 2.370 559 G HA2 0.286 4.246 3.960 -0.000 0.000 0.174 559 G HA3 0.286 4.246 3.960 -0.000 0.000 0.174 559 G C 0.292 175.251 174.900 0.098 0.000 1.002 559 G CA -0.005 45.148 45.100 0.087 0.000 0.730 559 G HN 1.241 9.531 8.290 -0.000 0.000 0.497 560 A N 0.416 123.287 122.820 0.085 0.000 2.477 560 A HA 0.682 5.002 4.320 -0.000 0.000 0.246 560 A C 1.251 178.898 177.584 0.104 0.000 1.078 560 A CA 0.553 52.645 52.037 0.093 0.000 0.770 560 A CB 0.284 19.361 19.000 0.128 0.000 1.011 560 A HN 0.355 8.505 8.150 -0.000 0.000 0.494 561 R N 0.838 121.396 120.500 0.097 0.000 2.237 561 R HA 0.316 4.656 4.340 -0.000 0.000 0.195 561 R C 0.383 176.737 176.300 0.090 0.000 0.956 561 R CA 0.992 57.151 56.100 0.099 0.000 1.029 561 R CB 0.335 30.703 30.300 0.113 0.000 0.972 561 R HN 0.823 9.093 8.270 -0.000 0.000 0.493 562 A N 0.209 123.085 122.820 0.093 0.000 2.587 562 A HA 0.639 4.959 4.320 -0.000 0.000 0.293 562 A C -1.834 175.844 177.584 0.157 0.000 1.087 562 A CA -0.504 51.595 52.037 0.103 0.000 0.692 562 A CB 1.414 20.447 19.000 0.054 0.000 1.291 562 A HN 0.131 8.281 8.150 -0.000 0.000 0.407 563 F N 1.077 121.028 119.950 0.002 0.000 2.617 563 F HA 0.666 5.193 4.527 -0.000 0.000 0.325 563 F C -1.333 174.468 175.800 0.001 0.000 1.179 563 F CA -0.361 57.639 58.000 -0.001 0.000 0.965 563 F CB 1.410 40.410 39.000 0.000 0.000 1.232 563 F HN 0.511 8.811 8.300 -0.000 0.000 0.461 564 L N 5.027 126.181 121.223 -0.116 0.000 2.381 564 L HA 0.811 5.151 4.340 -0.000 0.000 0.268 564 L C -0.177 176.654 176.870 -0.064 0.000 0.997 564 L CA -1.162 53.662 54.840 -0.027 0.000 0.818 564 L CB 1.962 43.994 42.059 -0.045 0.000 1.310 564 L HN 0.660 8.890 8.230 -0.000 0.000 0.416 565 A N 2.518 125.356 122.820 0.029 0.000 2.351 565 A HA 0.518 4.838 4.320 -0.000 0.000 0.257 565 A C -0.409 177.171 177.584 -0.007 0.000 1.087 565 A CA -0.291 51.767 52.037 0.035 0.000 0.798 565 A CB 0.410 19.449 19.000 0.065 0.000 1.033 565 A HN 0.705 8.855 8.150 -0.000 0.000 0.488 566 K N 1.367 121.764 120.400 -0.004 0.000 2.182 566 K HA 0.497 4.816 4.320 -0.000 0.000 0.262 566 K C -2.621 173.972 176.600 -0.012 0.000 0.957 566 K CA -1.469 54.807 56.287 -0.018 0.000 0.842 566 K CB 1.163 33.648 32.500 -0.026 0.000 1.099 566 K HN 0.496 8.746 8.250 -0.000 0.000 0.438 567 P HA 0.070 4.490 4.420 -0.000 0.000 0.276 567 P C -0.788 176.500 177.300 -0.019 0.000 1.230 567 P CA -0.619 62.466 63.100 -0.025 0.000 0.776 567 P CB 0.802 32.486 31.700 -0.027 0.000 0.888 568 V N 4.625 124.525 119.914 -0.024 0.000 2.614 568 V HA 0.083 4.203 4.120 -0.000 0.000 0.291 568 V C -0.032 176.053 176.094 -0.014 0.000 1.049 568 V CA -0.434 61.854 62.300 -0.020 0.000 1.038 568 V CB 1.030 32.834 31.823 -0.032 0.000 0.980 568 V HN 0.272 8.462 8.190 -0.000 0.000 0.481 569 V N 8.121 128.030 119.914 -0.008 0.000 2.521 569 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 569 V C 1.425 177.515 176.094 -0.006 0.000 1.034 569 V CA 0.561 62.858 62.300 -0.005 0.000 1.045 569 V CB 0.384 32.207 31.823 0.000 0.000 0.974 569 V HN 1.142 9.332 8.190 -0.000 0.000 0.480 570 A N 4.849 127.665 122.820 -0.006 0.000 1.908 570 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 570 A C 2.322 179.905 177.584 -0.003 0.000 1.181 570 A CA 2.029 54.062 52.037 -0.006 0.000 0.627 570 A CB -0.607 18.390 19.000 -0.005 0.000 0.818 570 A HN 1.147 9.297 8.150 -0.000 0.000 0.445 571 A N -0.407 122.412 122.820 -0.001 0.000 1.933 571 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 571 A C 2.110 179.696 177.584 0.003 0.000 1.175 571 A CA 1.767 53.805 52.037 0.002 0.000 0.628 571 A CB -0.376 18.625 19.000 0.003 0.000 0.814 571 A HN 0.540 8.690 8.150 -0.000 0.000 0.444 572 K N -1.023 119.379 120.400 0.004 0.000 2.228 572 K HA 0.016 4.335 4.320 -0.000 0.000 0.202 572 K C 1.824 178.426 176.600 0.005 0.000 1.051 572 K CA 0.910 57.201 56.287 0.007 0.000 0.960 572 K CB -0.201 32.304 32.500 0.009 0.000 0.743 572 K HN 0.417 8.667 8.250 -0.000 0.000 0.458 573 L N 1.221 122.443 121.223 -0.001 0.000 2.072 573 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 573 L C 1.779 178.647 176.870 -0.002 0.000 1.079 573 L CA 1.497 56.333 54.840 -0.006 0.000 0.752 573 L CB -0.270 41.781 42.059 -0.014 0.000 0.906 573 L HN 0.056 8.286 8.230 -0.000 0.000 0.436 574 L N -0.519 120.703 121.223 -0.000 0.000 2.141 574 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 574 L C 2.027 178.900 176.870 0.006 0.000 1.094 574 L CA 1.048 55.890 54.840 0.002 0.000 0.763 574 L CB -0.733 41.327 42.059 0.002 0.000 0.908 574 L HN 0.260 8.490 8.230 -0.000 0.000 0.437 575 D N -0.779 119.625 120.400 0.007 0.000 2.149 575 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 575 D C 2.294 178.602 176.300 0.013 0.000 0.972 575 D CA 1.739 55.745 54.000 0.010 0.000 0.835 575 D CB -0.203 40.604 40.800 0.010 0.000 0.966 575 D HN 0.348 8.718 8.370 -0.000 0.000 0.476 576 T N -1.146 113.416 114.554 0.013 0.000 2.951 576 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 576 T C 2.155 176.866 174.700 0.017 0.000 1.073 576 T CA 0.418 62.529 62.100 0.018 0.000 1.134 576 T CB -0.392 68.487 68.868 0.018 0.000 0.884 576 T HN 0.099 8.339 8.240 -0.000 0.000 0.479 577 L N 0.688 121.918 121.223 0.012 0.000 2.156 577 L HA 0.166 4.506 4.340 -0.000 0.000 0.208 577 L C 3.161 180.042 176.870 0.018 0.000 1.095 577 L CA 0.949 55.796 54.840 0.012 0.000 0.770 577 L CB -0.550 41.512 42.059 0.006 0.000 0.914 577 L HN 0.358 8.588 8.230 -0.000 0.000 0.439 578 A N -0.536 122.294 122.820 0.016 0.000 2.014 578 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 578 A C 1.812 179.409 177.584 0.021 0.000 1.163 578 A CA 1.361 53.409 52.037 0.018 0.000 0.652 578 A CB -0.300 18.709 19.000 0.014 0.000 0.808 578 A HN 0.303 8.453 8.150 -0.000 0.000 0.449 579 D N 0.335 120.749 120.400 0.023 0.000 2.178 579 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 579 D C 1.811 178.132 176.300 0.035 0.000 0.974 579 D CA 0.917 54.933 54.000 0.027 0.000 0.841 579 D CB -0.256 40.560 40.800 0.028 0.000 0.953 579 D HN 0.488 8.858 8.370 -0.000 0.000 0.478 580 L N 0.032 121.278 121.223 0.040 0.000 2.275 580 L HA 0.036 4.376 4.340 -0.000 0.000 0.215 580 L C 1.340 178.242 176.870 0.055 0.000 1.119 580 L CA 0.309 55.182 54.840 0.055 0.000 0.790 580 L CB -0.279 41.813 42.059 0.054 0.000 0.919 580 L HN -0.081 8.149 8.230 -0.000 0.000 0.443 581 A N 0.000 122.844 122.820 0.040 0.000 2.254 581 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 581 A CA 0.000 52.059 52.037 0.036 0.000 0.836 581 A CB 0.000 19.018 19.000 0.031 0.000 0.831 581 A HN 0.000 8.150 8.150 -0.000 0.000 0.486