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 2khc_1_A DATA FIRST_RESID 480 DATA SEQUENCE AAGLPQFGSA SALSTSPLAS VALSAAAAAA AGKQIEGPEG CNLFIYHLPQ DATA SEQUENCE EFTDTDLAST FLPFGNVISA KVFIDKQTSL SKCFGFVSFD NPDSAQVAIK DATA SEQUENCE AMNGFQVGTK RLKVQLKK 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 480 A HA 0.000 4.325 4.320 0.008 0.000 0.244 480 A C 0.000 177.590 177.584 0.009 0.000 1.274 480 A CA 0.000 52.042 52.037 0.009 0.000 0.836 480 A CB 0.000 19.006 19.000 0.010 0.000 0.831 481 A N -0.223 122.603 122.820 0.011 0.000 1.978 481 A HA -0.130 4.195 4.320 0.010 0.000 0.220 481 A C 0.700 178.293 177.584 0.014 0.000 1.170 481 A CA 0.608 52.652 52.037 0.012 0.000 0.636 481 A CB -0.031 18.976 19.000 0.013 0.000 0.810 481 A HN 0.381 8.537 8.150 0.011 0.000 0.448 482 G N -4.286 104.524 108.800 0.016 0.000 2.140 482 G HA2 -0.188 3.782 3.960 0.016 0.000 0.211 482 G HA3 -0.188 3.781 3.960 0.014 0.000 0.211 482 G C -0.532 174.384 174.900 0.027 0.000 1.013 482 G CA 0.451 45.561 45.100 0.018 0.000 0.705 482 G HN 0.146 8.421 8.290 0.016 0.026 0.508 483 L N 1.605 122.848 121.223 0.034 0.000 2.366 483 L HA 0.415 4.792 4.340 0.062 0.000 0.266 483 L C -2.071 174.837 176.870 0.063 0.000 1.010 483 L CA -1.995 52.876 54.840 0.051 0.000 0.879 483 L CB 0.920 43.004 42.059 0.042 0.000 1.228 483 L HN -0.508 7.740 8.230 0.029 0.000 0.439 484 P HA 0.243 4.708 4.420 0.076 0.000 0.287 484 P C -1.557 175.847 177.300 0.174 0.000 1.279 484 P CA -0.925 62.241 63.100 0.110 0.000 0.867 484 P CB 1.073 32.836 31.700 0.106 0.000 1.127 485 Q N 0.885 120.759 119.800 0.123 0.000 2.314 485 Q HA 0.188 4.540 4.340 0.019 0.000 0.259 485 Q C -0.739 175.337 176.000 0.127 0.000 0.951 485 Q CA -0.291 55.549 55.803 0.062 0.000 0.909 485 Q CB 0.924 29.653 28.738 -0.015 0.000 1.236 485 Q HN 0.134 8.458 8.270 0.091 0.000 0.444 486 F N 2.771 122.721 119.950 -0.000 0.000 2.712 486 F HA 0.455 4.982 4.527 -0.000 0.000 0.367 486 F C 0.356 176.156 175.800 -0.000 0.000 1.132 486 F CA -0.768 57.232 58.000 -0.000 0.000 1.066 486 F CB 0.949 39.949 39.000 -0.000 0.000 1.416 486 F HN -0.144 7.901 8.300 -0.425 0.000 0.515 487 G N -0.737 108.159 108.800 0.160 0.000 2.284 487 G HA2 -0.243 3.791 3.960 0.123 0.000 0.216 487 G HA3 -0.243 3.652 3.960 -0.109 0.000 0.216 487 G C -0.927 173.990 174.900 0.029 0.000 1.009 487 G CA -0.375 44.747 45.100 0.036 0.000 0.625 487 G HN 0.196 8.684 8.290 0.330 0.000 0.501 488 S N 0.569 116.284 115.700 0.025 0.000 2.526 488 S HA 0.256 4.736 4.470 0.017 0.000 0.293 488 S C -1.097 173.523 174.600 0.032 0.000 1.092 488 S CA -1.111 57.100 58.200 0.018 0.000 0.980 488 S CB 1.188 64.385 63.200 -0.004 0.000 1.048 488 S HN -0.357 7.892 8.310 0.029 0.079 0.483 489 A N 3.832 126.667 122.820 0.026 0.000 2.404 489 A HA 0.136 4.476 4.320 0.034 0.000 0.273 489 A C -0.016 177.580 177.584 0.019 0.000 1.144 489 A CA 0.087 52.139 52.037 0.026 0.000 0.806 489 A CB 0.236 19.249 19.000 0.021 0.000 1.080 489 A HN 0.288 8.450 8.150 0.020 0.000 0.509 490 S N 1.798 117.511 115.700 0.022 0.000 2.693 490 S HA 0.131 4.609 4.470 0.013 0.000 0.276 490 S C -0.060 174.548 174.600 0.013 0.000 1.192 490 S CA -0.185 58.025 58.200 0.017 0.000 0.994 490 S CB 1.607 64.819 63.200 0.020 0.000 1.012 490 S HN 0.351 8.677 8.310 0.028 0.000 0.550 491 A N 2.044 124.870 122.820 0.010 0.000 2.388 491 A HA 0.183 4.508 4.320 0.008 0.000 0.257 491 A C -0.676 176.913 177.584 0.008 0.000 1.095 491 A CA -0.201 51.841 52.037 0.008 0.000 0.791 491 A CB 0.488 19.491 19.000 0.006 0.000 1.029 491 A HN 0.149 8.305 8.150 0.009 0.000 0.489 492 L N 1.164 122.392 121.223 0.007 0.000 2.277 492 L HA 0.194 4.539 4.340 0.008 0.000 0.284 492 L C 0.407 177.281 176.870 0.005 0.000 1.028 492 L CA -0.348 54.497 54.840 0.007 0.000 0.835 492 L CB 0.279 42.342 42.059 0.007 0.000 1.215 492 L HN 0.282 8.516 8.230 0.007 0.000 0.425 493 S N 3.788 119.491 115.700 0.005 0.000 2.645 493 S HA 0.162 4.634 4.470 0.004 0.000 0.266 493 S C -0.448 174.154 174.600 0.004 0.000 1.258 493 S CA -0.288 57.914 58.200 0.004 0.000 0.990 493 S CB 0.937 64.140 63.200 0.004 0.000 0.967 493 S HN 0.162 8.475 8.310 0.006 0.000 0.556 494 T N 1.335 115.891 114.554 0.003 0.000 2.918 494 T HA 0.244 4.595 4.350 0.003 0.000 0.283 494 T C -0.903 173.798 174.700 0.003 0.000 1.001 494 T CA -0.417 61.684 62.100 0.003 0.000 1.041 494 T CB 0.860 69.729 68.868 0.002 0.000 1.028 494 T HN -0.043 8.199 8.240 0.003 0.000 0.511 495 S N 0.817 116.519 115.700 0.003 0.000 2.570 495 S HA 0.293 4.764 4.470 0.002 0.000 0.286 495 S C -0.921 173.680 174.600 0.002 0.000 1.099 495 S CA -1.999 56.202 58.200 0.002 0.000 0.913 495 S CB 1.386 64.587 63.200 0.003 0.000 1.085 495 S HN -0.339 7.972 8.310 0.002 0.000 0.480 496 P HA -0.090 4.331 4.420 0.001 0.000 0.221 496 P C 0.263 177.564 177.300 0.002 0.000 1.145 496 P CA 1.372 64.473 63.100 0.002 0.000 0.795 496 P CB 0.286 31.987 31.700 0.002 0.000 0.775 497 L N -4.276 116.948 121.223 0.002 0.000 2.089 497 L HA -0.289 4.052 4.340 0.002 0.000 0.213 497 L C 0.221 177.092 176.870 0.002 0.000 1.079 497 L CA 0.843 55.684 54.840 0.002 0.000 0.758 497 L CB -0.021 42.039 42.059 0.002 0.000 0.891 497 L HN -0.320 7.857 8.230 0.002 0.054 0.433 498 A N -1.644 121.177 122.820 0.002 0.000 6.861 498 A HA -0.346 3.975 4.320 0.002 0.000 0.278 498 A C -0.584 177.001 177.584 0.002 0.000 2.084 498 A CA 0.435 52.472 52.037 0.002 0.000 0.701 498 A CB -0.497 18.504 19.000 0.001 0.000 1.283 498 A HN -0.509 7.622 8.150 0.002 0.020 0.398 499 S N -1.675 114.026 115.700 0.002 0.000 3.454 499 S HA -0.229 4.242 4.470 0.002 0.000 0.508 499 S C -1.217 173.384 174.600 0.002 0.000 0.738 499 S CA 0.605 58.806 58.200 0.002 0.000 1.383 499 S CB -0.201 62.999 63.200 0.002 0.000 0.945 499 S HN -0.030 8.281 8.310 0.001 0.000 0.768 500 V N 2.215 122.130 119.914 0.002 0.000 2.495 500 V HA 0.124 4.246 4.120 0.002 0.000 0.298 500 V C -0.434 175.661 176.094 0.002 0.000 1.031 500 V CA -0.733 61.568 62.300 0.002 0.000 0.871 500 V CB 1.159 32.983 31.823 0.002 0.000 0.988 500 V HN -0.066 8.125 8.190 0.002 0.000 0.432 501 A N 6.765 129.586 122.820 0.003 0.000 2.451 501 A HA 0.073 4.394 4.320 0.003 0.000 0.266 501 A C -0.753 176.833 177.584 0.003 0.000 1.119 501 A CA -0.057 51.982 52.037 0.003 0.000 0.786 501 A CB 0.371 19.373 19.000 0.003 0.000 1.061 501 A HN 0.191 8.343 8.150 0.003 0.000 0.503 502 L N 2.351 123.576 121.223 0.003 0.000 2.295 502 L HA 0.205 4.547 4.340 0.003 0.000 0.285 502 L C -0.363 176.509 176.870 0.004 0.000 1.035 502 L CA 0.015 54.857 54.840 0.003 0.000 0.806 502 L CB 0.927 42.988 42.059 0.002 0.000 1.214 502 L HN 0.141 8.373 8.230 0.003 0.000 0.426 503 S N 3.664 119.367 115.700 0.005 0.000 2.548 503 S HA 0.176 4.650 4.470 0.007 0.000 0.286 503 S C -0.922 173.682 174.600 0.007 0.000 1.098 503 S CA -0.657 57.547 58.200 0.007 0.000 0.930 503 S CB 1.798 65.003 63.200 0.008 0.000 1.070 503 S HN 0.194 8.507 8.310 0.005 0.000 0.480 504 A N 3.101 125.926 122.820 0.008 0.000 2.331 504 A HA 0.168 4.491 4.320 0.005 0.000 0.283 504 A C -1.199 176.394 177.584 0.015 0.000 1.142 504 A CA -0.172 51.870 52.037 0.009 0.000 0.812 504 A CB 0.631 19.635 19.000 0.007 0.000 1.074 504 A HN 0.074 8.230 8.150 0.009 0.000 0.497 505 A N 1.481 124.311 122.820 0.016 0.000 2.365 505 A HA 0.289 4.625 4.320 0.027 0.000 0.318 505 A C -0.914 176.690 177.584 0.033 0.000 1.091 505 A CA -0.403 51.648 52.037 0.024 0.000 0.763 505 A CB 1.669 20.680 19.000 0.020 0.000 1.248 505 A HN 0.240 8.396 8.150 0.011 0.000 0.442 506 A N 1.783 124.633 122.820 0.050 0.000 2.540 506 A HA 0.229 4.595 4.320 0.077 0.000 0.340 506 A C -0.084 177.543 177.584 0.072 0.000 1.424 506 A CA -0.694 51.391 52.037 0.080 0.000 0.940 506 A CB -0.418 18.655 19.000 0.121 0.000 1.149 506 A HN 0.400 8.578 8.150 0.046 0.000 0.505 507 A N 3.427 126.283 122.820 0.059 0.000 2.466 507 A HA -0.117 4.224 4.320 0.035 0.000 0.238 507 A C 0.105 177.722 177.584 0.055 0.000 1.074 507 A CA 0.055 52.120 52.037 0.046 0.000 0.774 507 A CB 0.524 19.545 19.000 0.034 0.000 1.015 507 A HN 0.435 8.616 8.150 0.052 0.000 0.498 508 A N 2.386 125.225 122.820 0.032 0.000 2.654 508 A HA 0.228 4.564 4.320 0.027 0.000 0.345 508 A C -0.876 176.714 177.584 0.011 0.000 1.368 508 A CA -0.618 51.430 52.037 0.018 0.000 0.895 508 A CB -0.236 18.762 19.000 -0.003 0.000 1.143 508 A HN 0.244 8.409 8.150 0.025 0.000 0.490 509 A N 2.994 125.826 122.820 0.020 0.000 2.304 509 A HA 0.286 4.611 4.320 0.008 0.000 0.323 509 A C -1.058 176.530 177.584 0.007 0.000 1.195 509 A CA -0.645 51.400 52.037 0.013 0.000 0.826 509 A CB 1.406 20.417 19.000 0.018 0.000 1.184 509 A HN 0.095 8.267 8.150 0.037 0.000 0.496 510 A N 1.817 124.639 122.820 0.004 0.000 2.260 510 A HA 0.209 4.611 4.320 0.004 -0.080 0.308 510 A C 0.257 177.850 177.584 0.015 0.000 1.254 510 A CA -0.894 51.148 52.037 0.009 0.000 0.874 510 A CB 0.568 19.576 19.000 0.015 0.000 1.153 510 A HN 0.186 8.339 8.150 0.005 0.000 0.527 511 G N 1.935 110.743 108.800 0.012 0.000 2.606 511 G HA2 -0.337 3.616 3.960 -0.011 0.000 0.223 511 G HA3 -0.337 3.828 3.960 -0.003 -0.207 0.223 511 G C -0.329 174.581 174.900 0.017 0.000 1.106 511 G CA 1.374 46.476 45.100 0.003 0.000 0.745 511 G HN 0.518 9.158 8.290 0.007 -0.346 0.597 512 K N -3.487 116.937 120.400 0.041 0.000 2.092 512 K HA 0.216 4.542 4.320 0.011 0.000 0.252 512 K C -1.559 175.057 176.600 0.027 0.000 0.988 512 K CA -2.295 54.011 56.287 0.033 0.000 0.837 512 K CB 0.934 33.466 32.500 0.053 0.000 1.493 512 K HN -0.881 7.365 8.250 0.056 0.037 0.449 513 Q N -0.251 119.553 119.800 0.008 0.000 2.498 513 Q HA -0.209 4.128 4.340 -0.005 0.000 0.299 513 Q C 0.311 176.322 176.000 0.019 0.000 1.178 513 Q CA 0.980 56.783 55.803 -0.001 0.000 0.997 513 Q CB 0.289 29.010 28.738 -0.028 0.000 1.306 513 Q HN 0.049 8.314 8.270 -0.008 0.000 0.468 514 I N 0.134 120.711 120.570 0.012 0.000 3.246 514 I HA -0.288 3.895 4.170 0.021 0.000 0.280 514 I C -0.085 176.052 176.117 0.032 0.000 1.239 514 I CA -0.229 61.082 61.300 0.019 0.000 1.336 514 I CB -0.372 37.634 38.000 0.010 0.000 1.383 514 I HN 0.051 8.263 8.210 0.002 0.000 0.617 515 E N 0.240 120.461 120.200 0.035 0.000 2.408 515 E HA -0.194 4.200 4.350 0.073 0.000 0.259 515 E C -0.665 175.962 176.600 0.045 0.000 1.110 515 E CA 0.490 56.919 56.400 0.049 0.000 0.929 515 E CB 0.812 30.535 29.700 0.038 0.000 0.971 515 E HN -0.033 8.343 8.360 0.026 0.000 0.438 516 G N -0.011 108.826 108.800 0.061 0.000 2.975 516 G HA2 0.318 4.300 3.960 0.037 0.000 0.291 516 G HA3 0.318 4.300 3.960 0.055 0.010 0.291 516 G C -3.052 171.884 174.900 0.060 0.000 1.334 516 G CA -1.259 43.873 45.100 0.053 0.000 0.843 516 G HN -0.045 8.446 8.290 0.081 -0.153 0.548 517 P HA 0.013 4.458 4.420 0.043 0.000 0.265 517 P C -0.976 176.367 177.300 0.071 0.000 1.222 517 P CA 0.042 63.174 63.100 0.053 0.000 0.767 517 P CB 0.435 32.162 31.700 0.046 0.000 0.801 518 E N 3.014 123.249 120.200 0.060 0.000 2.397 518 E HA -0.098 4.471 4.350 0.083 -0.169 0.254 518 E C 0.985 177.615 176.600 0.049 0.000 1.231 518 E CA 0.740 57.176 56.400 0.060 0.000 0.954 518 E CB 0.759 30.482 29.700 0.040 0.000 1.024 518 E HN -0.041 8.348 8.360 0.047 0.000 0.481 519 G N -1.673 107.148 108.800 0.035 0.000 2.367 519 G HA2 -0.296 3.667 3.960 0.005 0.000 0.181 519 G HA3 -0.296 3.683 3.960 0.032 0.000 0.181 519 G C -0.015 174.893 174.900 0.013 0.000 1.000 519 G CA -0.276 44.836 45.100 0.021 0.000 0.693 519 G HN 0.527 8.833 8.290 0.026 0.000 0.480 520 C N 1.045 120.360 119.300 0.025 0.000 2.741 520 C HA 0.098 4.542 4.460 -0.026 0.000 0.267 520 C C -1.780 173.039 174.990 -0.286 0.000 1.549 520 C CA -1.562 57.460 59.018 0.006 0.000 1.772 520 C CB -0.096 27.786 27.740 0.235 0.000 2.962 520 C HN -0.278 7.987 8.230 0.058 0.000 0.514 521 N N 0.619 119.148 118.700 -0.285 0.000 2.489 521 N HA 0.520 4.908 4.740 -0.701 -0.069 0.284 521 N C -2.441 172.769 175.510 -0.500 0.000 1.158 521 N CA -0.608 52.181 53.050 -0.435 0.000 0.965 521 N CB 1.653 40.058 38.487 -0.137 0.000 1.195 521 N HN -0.477 7.759 8.380 -0.149 0.055 0.506 522 L N -0.563 120.331 121.223 -0.548 0.000 2.422 522 L HA 0.619 4.952 4.340 -0.223 -0.127 0.264 522 L C -2.954 173.919 176.870 0.006 0.000 0.984 522 L CA -0.972 53.664 54.840 -0.341 0.000 0.819 522 L CB 3.954 45.616 42.059 -0.662 0.000 1.330 522 L HN -0.166 7.716 8.230 -0.579 0.000 0.410 523 F N 6.768 126.700 119.950 -0.029 0.000 2.460 523 F HA 0.560 5.210 4.527 0.206 0.000 0.341 523 F C -2.483 173.387 175.800 0.116 0.000 1.130 523 F CA -2.173 55.880 58.000 0.088 0.000 0.962 523 F CB 2.899 41.909 39.000 0.016 0.000 1.171 523 F HN 0.135 8.547 8.300 0.186 0.000 0.436 524 I N 2.941 123.502 120.570 -0.015 0.000 2.646 524 I HA 1.135 5.672 4.170 0.253 -0.215 0.299 524 I C -2.587 173.621 176.117 0.152 0.000 1.036 524 I CA -3.044 58.350 61.300 0.156 0.000 1.074 524 I CB 3.121 41.261 38.000 0.233 0.000 1.258 524 I HN 0.344 8.503 8.210 -0.084 0.000 0.430 525 Y N 1.435 121.782 120.300 0.078 0.000 2.359 525 Y HA 0.335 5.037 4.550 0.254 0.000 0.336 525 Y C -2.805 173.167 175.900 0.120 0.000 1.098 525 Y CA -1.163 57.009 58.100 0.120 0.000 1.272 525 Y CB 0.557 39.023 38.460 0.010 0.000 1.112 525 Y HN -0.106 8.244 8.280 0.116 0.000 0.481 526 H N 1.143 120.108 119.070 -0.175 0.000 2.824 526 H HA 0.153 4.510 4.556 -0.332 0.000 0.238 526 H C -1.750 173.509 175.328 -0.115 0.000 0.931 526 H CA 0.667 56.564 56.048 -0.252 0.000 1.090 526 H CB 4.305 33.872 29.762 -0.325 0.000 1.433 526 H HN -0.209 8.109 8.280 0.065 0.000 0.437 527 L N -2.202 119.040 121.223 0.032 0.000 2.319 527 L HA 0.445 4.791 4.340 0.010 0.000 0.267 527 L C -2.285 174.713 176.870 0.213 0.000 1.011 527 L CA -3.204 51.679 54.840 0.072 0.000 0.818 527 L CB 1.001 43.057 42.059 -0.005 0.000 1.316 527 L HN -0.260 7.957 8.230 -0.022 0.000 0.432 528 P HA -0.101 4.531 4.420 0.161 -0.116 0.272 528 P C 1.468 178.927 177.300 0.266 0.000 1.239 528 P CA -0.008 63.203 63.100 0.185 0.000 0.807 528 P CB 0.511 32.290 31.700 0.132 0.000 0.951 529 Q N -2.642 117.295 119.800 0.229 0.000 2.325 529 Q HA -0.438 4.118 4.340 0.360 0.000 0.211 529 Q C 0.642 176.780 176.000 0.230 0.000 0.988 529 Q CA 2.801 58.764 55.803 0.267 0.000 0.887 529 Q CB -0.898 27.941 28.738 0.170 0.000 0.915 529 Q HN 0.398 8.778 8.270 0.184 0.000 0.440 530 E N -2.158 118.179 120.200 0.228 0.000 2.409 530 E HA -0.174 4.261 4.350 0.141 0.000 0.198 530 E C -0.515 176.267 176.600 0.303 0.000 1.024 530 E CA 0.694 57.228 56.400 0.223 0.000 0.861 530 E CB -0.206 29.627 29.700 0.221 0.000 0.788 530 E HN -0.113 8.324 8.360 0.221 0.055 0.521 531 F N 1.290 121.356 119.950 0.194 0.000 2.502 531 F HA -0.050 4.326 4.527 -0.252 0.000 0.371 531 F C -1.174 174.552 175.800 -0.123 0.000 1.083 531 F CA -0.059 57.942 58.000 0.001 0.000 1.174 531 F CB 0.010 39.125 39.000 0.192 0.000 1.096 531 F HN -0.338 8.080 8.300 0.492 0.177 0.545 532 T N 7.240 121.540 114.554 -0.423 0.000 2.902 532 T HA 0.227 4.356 4.350 -0.367 0.000 0.283 532 T C -0.093 174.210 174.700 -0.662 0.000 1.009 532 T CA -1.390 60.444 62.100 -0.442 0.000 1.051 532 T CB 2.587 71.331 68.868 -0.207 0.000 0.999 532 T HN -0.316 7.732 8.240 -0.320 0.000 0.474 533 D N 1.677 121.800 120.400 -0.461 0.000 2.224 533 D HA -0.183 4.184 4.640 -0.454 0.000 0.205 533 D C 1.519 177.721 176.300 -0.164 0.000 0.965 533 D CA 3.162 56.972 54.000 -0.317 0.000 0.852 533 D CB -0.920 39.798 40.800 -0.136 0.000 0.947 533 D HN 0.399 8.570 8.370 -0.331 0.000 0.494 534 T N -0.018 114.449 114.554 -0.145 0.000 2.867 534 T HA -0.289 4.032 4.350 -0.049 0.000 0.268 534 T C 1.515 176.136 174.700 -0.131 0.000 1.057 534 T CA 3.574 65.618 62.100 -0.095 0.000 1.136 534 T CB -0.526 68.298 68.868 -0.072 0.000 0.874 534 T HN -0.086 8.029 8.240 -0.163 0.027 0.466 535 D N 1.168 121.468 120.400 -0.167 0.000 2.097 535 D HA -0.188 4.373 4.640 -0.132 0.000 0.197 535 D C 1.750 177.916 176.300 -0.222 0.000 0.984 535 D CA 3.168 57.072 54.000 -0.160 0.000 0.826 535 D CB -0.133 40.570 40.800 -0.162 0.000 0.973 535 D HN -0.672 7.559 8.370 -0.201 0.019 0.460 536 L N -2.589 118.504 121.223 -0.216 0.000 2.017 536 L HA -0.209 3.924 4.340 -0.345 0.000 0.208 536 L C 2.021 178.024 176.870 -1.444 0.000 1.073 536 L CA 3.326 57.914 54.840 -0.420 0.000 0.745 536 L CB -1.246 40.923 42.059 0.184 0.000 0.894 536 L HN -0.908 7.231 8.230 -0.152 0.000 0.432 537 A N -1.270 121.149 122.820 -0.668 0.000 1.873 537 A HA -0.459 3.685 4.320 -0.293 0.000 0.218 537 A C 2.387 179.819 177.584 -0.254 0.000 1.193 537 A CA 3.109 54.974 52.037 -0.287 0.000 0.629 537 A CB -1.069 18.077 19.000 0.244 0.000 0.826 537 A HN -0.175 7.827 8.150 -0.248 0.000 0.447 538 S N -2.774 112.783 115.700 -0.238 0.000 2.359 538 S HA -0.283 4.137 4.470 -0.083 0.000 0.224 538 S C 2.532 177.017 174.600 -0.193 0.000 1.035 538 S CA 3.469 61.576 58.200 -0.156 0.000 1.018 538 S CB -0.272 62.855 63.200 -0.121 0.000 0.876 538 S HN -0.430 7.744 8.310 -0.226 0.000 0.448 539 T N 3.035 117.389 114.554 -0.333 0.000 2.643 539 T HA -0.203 4.081 4.350 -0.109 0.000 0.264 539 T C 1.684 176.314 174.700 -0.116 0.000 1.045 539 T CA 3.633 65.601 62.100 -0.220 0.000 1.155 539 T CB 0.257 68.994 68.868 -0.219 0.000 0.863 539 T HN -0.538 7.440 8.240 -0.437 0.000 0.420 540 F N -2.809 117.154 119.950 0.021 0.000 2.802 540 F HA 0.141 4.687 4.527 0.032 0.000 0.300 540 F C 1.190 177.086 175.800 0.161 0.000 1.168 540 F CA -0.182 57.814 58.000 -0.006 0.000 1.433 540 F CB -1.623 37.247 39.000 -0.217 0.000 1.115 540 F HN -0.433 7.179 8.300 -1.146 0.000 0.582 541 L N 2.150 123.546 121.223 0.288 0.000 2.171 541 L HA -0.361 4.141 4.340 0.204 -0.040 0.216 541 L C -1.248 175.654 176.870 0.052 0.000 1.084 541 L CA 3.640 58.584 54.840 0.174 0.000 0.771 541 L CB -2.494 39.559 42.059 -0.011 0.000 0.890 541 L HN -0.496 7.574 8.230 0.064 0.199 0.437 542 P HA -0.281 4.148 4.420 0.016 0.000 0.219 542 P C 0.816 178.149 177.300 0.055 0.000 1.151 542 P CA 1.462 64.598 63.100 0.059 0.000 0.850 542 P CB -0.283 31.474 31.700 0.094 0.000 0.784 543 F N -2.331 117.590 119.950 -0.048 0.000 2.397 543 F HA -0.272 4.240 4.527 -0.025 0.000 0.387 543 F C 0.441 176.200 175.800 -0.069 0.000 1.141 543 F CA -0.860 57.071 58.000 -0.115 0.000 1.361 543 F CB -2.093 36.597 39.000 -0.518 0.000 1.782 543 F HN 0.121 8.453 8.300 0.314 0.156 0.682 544 G N 3.030 111.702 108.800 -0.214 0.000 3.854 544 G HA2 -0.526 3.285 3.960 -0.248 0.000 0.734 544 G HA3 -0.526 3.632 3.960 -0.126 -0.274 0.734 544 G C -0.345 174.310 174.900 -0.409 0.000 0.872 544 G CA 0.724 45.669 45.100 -0.258 0.000 0.725 544 G HN 0.188 8.370 8.290 -0.069 0.067 1.397 545 N N 1.220 119.803 118.700 -0.195 0.000 2.276 545 N HA -0.240 4.403 4.740 -0.162 0.000 0.279 545 N C -0.997 174.383 175.510 -0.216 0.000 1.379 545 N CA 0.900 53.858 53.050 -0.152 0.000 0.886 545 N CB 0.544 39.016 38.487 -0.025 0.000 1.199 545 N HN -0.327 8.136 8.380 -0.102 -0.144 0.493 546 V N 0.612 120.333 119.914 -0.321 0.000 2.333 546 V HA 0.281 4.341 4.120 -0.101 0.000 0.274 546 V C -1.337 174.842 176.094 0.142 0.000 1.028 546 V CA -1.396 60.768 62.300 -0.227 0.000 0.851 546 V CB 0.679 32.210 31.823 -0.487 0.000 1.000 546 V HN -0.176 7.843 8.190 -0.285 0.000 0.456 547 I N 6.479 127.249 120.570 0.334 0.000 2.405 547 I HA 0.494 4.969 4.170 0.149 -0.215 0.280 547 I C -1.237 175.041 176.117 0.268 0.000 1.027 547 I CA -2.482 58.955 61.300 0.228 0.000 1.161 547 I CB -0.717 37.385 38.000 0.171 0.000 1.300 547 I HN -0.103 8.436 8.210 0.549 0.000 0.463 548 S N 5.354 121.175 115.700 0.202 0.000 2.503 548 S HA 0.266 4.874 4.470 0.229 0.000 0.301 548 S C -1.535 173.115 174.600 0.083 0.000 1.087 548 S CA -1.675 56.632 58.200 0.178 0.000 1.042 548 S CB 2.161 65.466 63.200 0.174 0.000 1.043 548 S HN 0.217 8.620 8.310 0.155 0.000 0.489 549 A N 1.568 124.439 122.820 0.084 0.000 2.527 549 A HA 0.640 5.030 4.320 0.007 -0.066 0.293 549 A C -2.189 175.478 177.584 0.138 0.000 1.117 549 A CA -1.319 50.746 52.037 0.046 0.000 0.723 549 A CB 3.862 22.803 19.000 -0.099 0.000 1.313 549 A HN 0.333 8.567 8.150 0.141 0.000 0.411 550 K N -2.090 118.365 120.400 0.093 0.000 2.426 550 K HA 0.161 4.342 4.320 -0.231 0.000 0.251 550 K C -2.144 174.336 176.600 -0.200 0.000 0.941 550 K CA -1.377 54.847 56.287 -0.106 0.000 0.808 550 K CB 3.316 35.698 32.500 -0.197 0.000 1.265 550 K HN -0.021 8.253 8.250 0.040 0.000 0.432 551 V N 2.906 122.385 119.914 -0.726 0.000 2.340 551 V HA 0.383 4.004 4.120 -0.833 0.000 0.277 551 V C -2.420 173.285 176.094 -0.648 0.000 1.017 551 V CA -2.334 59.403 62.300 -0.938 0.000 0.820 551 V CB 1.542 32.338 31.823 -1.712 0.000 1.028 551 V HN 0.028 7.691 8.190 -0.878 0.000 0.436 552 F N 6.453 126.317 119.950 -0.142 0.000 2.410 552 F HA 0.324 4.837 4.527 -0.023 0.000 0.348 552 F C -0.694 175.105 175.800 -0.001 0.000 1.106 552 F CA -2.215 55.759 58.000 -0.043 0.000 1.163 552 F CB 0.462 39.456 39.000 -0.011 0.000 1.129 552 F HN -0.295 6.954 8.300 -1.751 0.000 0.516 553 I N 3.429 124.137 120.570 0.229 0.000 2.447 553 I HA 0.178 4.466 4.170 0.195 0.000 0.287 553 I C -1.999 174.210 176.117 0.154 0.000 1.023 553 I CA -0.636 60.772 61.300 0.180 0.000 1.083 553 I CB 2.569 40.655 38.000 0.143 0.000 1.245 553 I HN -0.084 8.258 8.210 0.220 0.000 0.434 554 D N 5.480 125.960 120.400 0.134 0.000 2.931 554 D HA 0.247 5.055 4.640 0.082 -0.119 0.215 554 D C -0.845 175.500 176.300 0.076 0.000 1.297 554 D CA -0.789 53.266 54.000 0.092 0.000 0.892 554 D CB 3.582 44.428 40.800 0.075 0.000 1.642 554 D HN -0.006 8.453 8.370 0.147 0.000 0.560 555 K N 1.906 122.341 120.400 0.059 0.000 1.971 555 K HA -0.247 4.106 4.320 0.055 0.000 0.221 555 K C 0.101 176.728 176.600 0.044 0.000 1.050 555 K CA 2.718 59.035 56.287 0.050 0.000 0.967 555 K CB 0.266 32.789 32.500 0.039 0.000 0.733 555 K HN -0.043 8.240 8.250 0.056 0.000 0.445 556 Q N -3.286 116.535 119.800 0.035 0.000 2.514 556 Q HA -0.022 4.336 4.340 0.030 0.000 0.191 556 Q C 0.705 176.718 176.000 0.022 0.000 0.968 556 Q CA 1.356 57.176 55.803 0.027 0.000 0.852 556 Q CB 1.042 29.792 28.738 0.020 0.000 1.051 556 Q HN -0.187 8.103 8.270 0.033 0.000 0.604 557 T N -3.499 111.066 114.554 0.018 0.000 3.051 557 T HA 0.078 4.433 4.350 0.008 0.000 0.254 557 T C 0.338 175.047 174.700 0.016 0.000 0.916 557 T CA 0.206 62.313 62.100 0.011 0.000 0.894 557 T CB 0.492 69.362 68.868 0.003 0.000 1.251 557 T HN -0.488 7.764 8.240 0.019 0.000 0.517 558 S N -0.205 115.506 115.700 0.019 0.000 2.605 558 S HA 0.059 4.539 4.470 0.017 0.000 0.217 558 S C -1.317 173.298 174.600 0.024 0.000 0.958 558 S CA 0.043 58.255 58.200 0.019 0.000 0.919 558 S CB 0.093 63.301 63.200 0.015 0.000 0.780 558 S HN -0.343 7.978 8.310 0.019 0.000 0.507 559 L N 1.716 122.958 121.223 0.033 0.000 2.287 559 L HA 0.108 4.467 4.340 0.031 0.000 0.287 559 L C -1.356 175.544 176.870 0.050 0.000 1.022 559 L CA -0.639 54.224 54.840 0.038 0.000 0.814 559 L CB 1.459 43.544 42.059 0.042 0.000 1.217 559 L HN -0.546 7.652 8.230 0.035 0.053 0.420 560 S N 4.556 120.283 115.700 0.044 0.000 2.505 560 S HA 0.309 4.824 4.470 0.075 0.000 0.280 560 S C -1.012 173.620 174.600 0.054 0.000 1.197 560 S CA -0.861 57.373 58.200 0.056 0.000 1.138 560 S CB -0.462 62.765 63.200 0.044 0.000 1.010 560 S HN 0.560 8.890 8.310 0.034 0.000 0.480 561 K N 1.543 121.989 120.400 0.077 0.000 2.553 561 K HA 0.352 4.702 4.320 0.051 0.000 0.250 561 K C -1.769 174.910 176.600 0.131 0.000 0.953 561 K CA -1.036 55.297 56.287 0.077 0.000 0.800 561 K CB 3.444 35.981 32.500 0.062 0.000 1.243 561 K HN -0.470 7.836 8.250 0.094 0.000 0.435 562 C N 0.952 120.350 119.300 0.164 0.000 3.216 562 C HA 0.470 5.069 4.460 0.231 0.000 0.346 562 C C -2.165 173.019 174.990 0.323 0.000 1.384 562 C CA -0.817 58.336 59.018 0.225 0.000 1.208 562 C CB 2.742 30.601 27.740 0.199 0.000 1.483 562 C HN -0.309 7.970 8.230 0.127 0.027 0.453 563 F N -0.771 119.241 119.950 0.104 0.000 2.629 563 F HA 0.559 5.225 4.527 0.230 0.000 0.316 563 F C -2.464 173.287 175.800 -0.081 0.000 1.081 563 F CA -1.987 56.048 58.000 0.058 0.000 0.954 563 F CB 3.237 42.154 39.000 -0.139 0.000 1.337 563 F HN 0.122 8.452 8.300 0.050 0.000 0.474 564 G N -1.933 106.891 108.800 0.039 0.000 2.498 564 G HA2 0.625 4.023 3.960 -0.938 0.000 0.312 564 G HA3 0.625 4.229 3.960 -0.593 0.000 0.312 564 G C -2.897 171.807 174.900 -0.325 0.000 1.230 564 G CA -1.703 43.100 45.100 -0.496 0.000 0.968 564 G HN -0.026 8.626 8.290 0.603 0.000 0.481 565 F N -1.473 118.373 119.950 -0.172 0.000 2.508 565 F HA 0.523 5.108 4.527 0.097 0.000 0.325 565 F C -1.424 174.398 175.800 0.037 0.000 1.090 565 F CA -1.802 56.209 58.000 0.019 0.000 0.945 565 F CB 3.186 42.221 39.000 0.058 0.000 1.156 565 F HN -0.222 8.011 8.300 -0.112 0.000 0.463 566 V N -0.245 119.837 119.914 0.280 0.000 2.971 566 V HA 0.327 4.624 4.120 0.295 0.000 0.309 566 V C -2.193 173.994 176.094 0.156 0.000 1.130 566 V CA -1.841 60.616 62.300 0.263 0.000 0.964 566 V CB 3.998 36.056 31.823 0.392 0.000 1.029 566 V HN 0.335 8.681 8.190 0.260 0.000 0.427 567 S N 5.589 121.471 115.700 0.303 0.000 2.774 567 S HA 0.330 4.933 4.470 0.075 -0.088 0.297 567 S C -2.005 172.974 174.600 0.632 0.000 1.143 567 S CA -1.070 57.293 58.200 0.272 0.000 1.090 567 S CB 1.051 64.373 63.200 0.204 0.000 1.019 567 S HN 0.220 8.783 8.310 0.421 0.000 0.482 568 F N 5.241 125.298 119.950 0.179 0.000 2.415 568 F HA 0.478 5.535 4.527 0.885 0.000 0.348 568 F C -0.973 174.974 175.800 0.245 0.000 1.119 568 F CA -3.865 54.390 58.000 0.425 0.000 1.069 568 F CB 1.143 40.324 39.000 0.301 0.000 1.124 568 F HN -0.346 8.086 8.300 0.073 -0.088 0.472 569 D N 3.378 124.024 120.400 0.409 0.000 2.432 569 D HA 0.438 5.360 4.640 0.191 -0.168 0.265 569 D C -1.450 174.938 176.300 0.148 0.000 1.160 569 D CA -0.930 53.197 54.000 0.211 0.000 0.911 569 D CB 0.482 41.367 40.800 0.141 0.000 1.052 569 D HN -0.020 8.611 8.370 0.434 0.000 0.508 570 N N 1.643 120.441 118.700 0.164 0.000 3.308 570 N HA 0.278 5.059 4.740 0.069 0.000 0.276 570 N C -2.352 173.222 175.510 0.106 0.000 1.533 570 N CA -1.631 51.485 53.050 0.110 0.000 0.878 570 N CB 2.369 40.919 38.487 0.104 0.000 1.566 570 N HN -0.495 8.004 8.380 0.198 0.000 0.546 571 P HA 0.110 4.567 4.420 0.060 0.000 0.274 571 P C -0.548 176.806 177.300 0.090 0.000 1.264 571 P CA 0.026 63.168 63.100 0.070 0.000 0.795 571 P CB 0.868 32.600 31.700 0.053 0.000 1.064 572 D N -1.071 119.373 120.400 0.072 0.000 2.280 572 D HA -0.394 4.292 4.640 0.076 0.000 0.206 572 D C 1.638 177.996 176.300 0.096 0.000 0.988 572 D CA 3.534 57.579 54.000 0.074 0.000 0.886 572 D CB -0.186 40.645 40.800 0.053 0.000 0.914 572 D HN 0.322 8.726 8.370 0.058 0.000 0.473 573 S N -0.655 115.103 115.700 0.097 0.000 2.374 573 S HA -0.305 4.221 4.470 0.093 0.000 0.227 573 S C 1.895 176.593 174.600 0.163 0.000 1.037 573 S CA 3.289 61.554 58.200 0.109 0.000 1.024 573 S CB -0.680 62.574 63.200 0.091 0.000 0.861 573 S HN 0.026 8.330 8.310 0.083 0.056 0.456 574 A N 1.420 124.373 122.820 0.221 0.000 1.933 574 A HA -0.261 4.267 4.320 0.347 0.000 0.218 574 A C 1.785 179.589 177.584 0.366 0.000 1.175 574 A CA 2.617 54.878 52.037 0.374 0.000 0.628 574 A CB -0.639 18.677 19.000 0.526 0.000 0.814 574 A HN -0.206 8.058 8.150 0.195 0.003 0.444 575 Q N -0.760 119.164 119.800 0.207 0.000 2.061 575 Q HA -0.415 3.954 4.340 0.047 0.000 0.204 575 Q C 2.390 178.442 176.000 0.087 0.000 0.984 575 Q CA 3.341 59.203 55.803 0.098 0.000 0.846 575 Q CB -0.145 28.628 28.738 0.058 0.000 0.902 575 Q HN -0.426 7.846 8.270 0.182 0.108 0.421 576 V N -0.401 119.575 119.914 0.103 0.000 2.469 576 V HA -0.487 3.673 4.120 0.066 0.000 0.251 576 V C 1.123 177.285 176.094 0.113 0.000 1.064 576 V CA 3.779 66.133 62.300 0.089 0.000 1.066 576 V CB -0.148 31.725 31.823 0.084 0.000 0.667 576 V HN 0.206 8.384 8.190 0.112 0.079 0.461 577 A N -0.347 122.572 122.820 0.165 0.000 1.933 577 A HA -0.272 4.168 4.320 0.201 0.000 0.218 577 A C 2.429 180.115 177.584 0.170 0.000 1.175 577 A CA 3.148 55.311 52.037 0.210 0.000 0.628 577 A CB -0.825 18.334 19.000 0.265 0.000 0.814 577 A HN -0.470 7.658 8.150 0.188 0.134 0.444 578 I N -3.245 117.382 120.570 0.094 0.000 2.233 578 I HA -0.417 3.692 4.170 -0.101 0.000 0.243 578 I C 0.860 176.972 176.117 -0.009 0.000 1.093 578 I CA 3.191 64.455 61.300 -0.061 0.000 1.380 578 I CB 0.260 38.106 38.000 -0.257 0.000 1.067 578 I HN -0.633 7.541 8.210 0.129 0.113 0.413 579 K N -3.248 117.156 120.400 0.008 0.000 2.062 579 K HA -0.212 4.110 4.320 0.003 0.000 0.205 579 K C 2.050 178.670 176.600 0.034 0.000 1.051 579 K CA 2.269 58.565 56.287 0.014 0.000 0.941 579 K CB -0.066 32.442 32.500 0.013 0.000 0.719 579 K HN -0.589 7.670 8.250 0.014 0.000 0.440 580 A N -3.130 119.722 122.820 0.052 0.000 2.119 580 A HA -0.022 4.324 4.320 0.043 0.000 0.216 580 A C -0.540 177.087 177.584 0.071 0.000 1.152 580 A CA 0.927 52.999 52.037 0.058 0.000 0.708 580 A CB 0.416 19.455 19.000 0.064 0.000 0.805 580 A HN -0.403 7.782 8.150 0.059 0.000 0.460 581 M N -1.103 118.556 119.600 0.098 0.000 2.263 581 M HA 0.140 4.676 4.480 0.094 0.000 0.295 581 M C -2.203 174.178 176.300 0.135 0.000 1.028 581 M CA -1.523 53.853 55.300 0.126 0.000 0.921 581 M CB 2.780 35.496 32.600 0.194 0.000 1.601 581 M HN -0.855 7.460 8.290 0.099 0.035 0.440 582 N N 5.161 123.916 118.700 0.092 0.000 2.340 582 N HA -0.080 4.696 4.740 0.061 0.000 0.236 582 N C 0.131 175.727 175.510 0.143 0.000 1.296 582 N CA 0.758 53.850 53.050 0.070 0.000 0.896 582 N CB 0.641 39.126 38.487 -0.003 0.000 1.127 582 N HN 0.307 8.729 8.380 0.070 0.000 0.442 583 G N -2.642 106.247 108.800 0.147 0.000 2.833 583 G HA2 0.014 4.146 3.960 0.285 0.000 0.214 583 G HA3 0.014 4.185 3.960 0.351 0.000 0.214 583 G C -1.255 173.772 174.900 0.211 0.000 1.075 583 G CA 0.097 45.348 45.100 0.252 0.000 0.799 583 G HN 0.270 8.610 8.290 0.082 0.000 0.541 584 F N 2.934 122.773 119.950 -0.186 0.000 2.553 584 F HA 0.415 4.869 4.527 -0.121 0.000 0.335 584 F C -2.507 173.159 175.800 -0.223 0.000 1.148 584 F CA -3.142 54.683 58.000 -0.291 0.000 0.963 584 F CB 1.664 40.167 39.000 -0.829 0.000 1.217 584 F HN -0.475 7.835 8.300 0.016 0.000 0.441 585 Q N 6.220 126.118 119.800 0.164 0.000 2.290 585 Q HA 0.524 4.919 4.340 -0.214 -0.183 0.259 585 Q C -1.495 174.338 176.000 -0.278 0.000 0.941 585 Q CA -1.639 54.101 55.803 -0.106 0.000 0.912 585 Q CB 1.722 30.463 28.738 0.005 0.000 1.244 585 Q HN 0.246 8.827 8.270 0.519 0.000 0.441 586 V N 4.552 124.228 119.914 -0.397 0.000 2.960 586 V HA 0.280 4.248 4.120 -0.254 0.000 0.315 586 V C 1.001 176.988 176.094 -0.177 0.000 1.087 586 V CA -1.491 60.600 62.300 -0.348 0.000 0.982 586 V CB 3.260 34.781 31.823 -0.503 0.000 1.039 586 V HN -0.009 7.971 8.190 -0.350 0.000 0.437 587 G N 2.500 111.236 108.800 -0.108 0.000 2.550 587 G HA2 -0.181 3.746 3.960 -0.055 0.000 0.222 587 G HA3 -0.181 3.747 3.960 -0.053 0.000 0.222 587 G C -0.843 174.010 174.900 -0.079 0.000 1.113 587 G CA 2.018 47.075 45.100 -0.070 0.000 0.748 587 G HN 0.403 8.637 8.290 -0.092 0.000 0.585 588 T N -4.632 109.862 114.554 -0.100 0.000 3.201 588 T HA 0.076 4.372 4.350 -0.090 0.000 0.338 588 T C -1.720 172.909 174.700 -0.117 0.000 1.095 588 T CA -0.725 61.320 62.100 -0.092 0.000 1.426 588 T CB 0.724 69.556 68.868 -0.061 0.000 0.956 588 T HN -0.626 7.517 8.240 -0.121 0.024 0.551 589 K N 2.340 122.639 120.400 -0.169 0.000 2.598 589 K HA 0.131 4.379 4.320 -0.120 0.000 0.271 589 K C -2.547 173.866 176.600 -0.311 0.000 0.947 589 K CA 0.291 56.457 56.287 -0.201 0.000 0.854 589 K CB 4.328 36.680 32.500 -0.247 0.000 1.401 589 K HN -0.094 8.051 8.250 -0.175 0.000 0.415 590 R N 2.715 122.923 120.500 -0.486 0.000 2.533 590 R HA 0.468 4.726 4.340 -0.404 -0.160 0.288 590 R C -1.974 173.680 176.300 -1.077 0.000 1.039 590 R CA -1.506 54.246 56.100 -0.580 0.000 0.909 590 R CB 2.599 32.660 30.300 -0.398 0.000 1.195 590 R HN 0.181 8.124 8.270 -0.544 0.000 0.438 591 L N 5.420 126.307 121.223 -0.561 0.000 2.397 591 L HA 0.020 4.224 4.340 -0.226 0.000 0.271 591 L C -0.322 176.398 176.870 -0.249 0.000 1.148 591 L CA -0.368 54.255 54.840 -0.361 0.000 0.825 591 L CB 1.562 43.508 42.059 -0.189 0.000 1.117 591 L HN 0.092 8.017 8.230 -0.346 0.097 0.456 592 K N 3.998 124.344 120.400 -0.090 0.000 2.284 592 K HA -0.085 4.195 4.320 -0.066 0.000 0.287 592 K C -1.498 175.129 176.600 0.044 0.000 1.081 592 K CA -0.065 56.189 56.287 -0.054 0.000 0.910 592 K CB 0.401 32.804 32.500 -0.161 0.000 1.088 592 K HN 0.153 8.393 8.250 -0.016 0.000 0.478 593 V N 5.944 125.887 119.914 0.049 0.000 2.334 593 V HA 0.002 4.191 4.120 0.116 0.000 0.267 593 V C -1.468 174.673 176.094 0.078 0.000 1.040 593 V CA -0.852 61.496 62.300 0.080 0.000 0.866 593 V CB 1.087 32.948 31.823 0.064 0.000 1.019 593 V HN 0.373 8.573 8.190 0.015 0.000 0.468 594 Q N 9.139 129.015 119.800 0.127 0.000 2.331 594 Q HA 0.253 4.631 4.340 0.063 0.000 0.257 594 Q C -1.825 174.193 176.000 0.031 0.000 0.957 594 Q CA -1.546 54.314 55.803 0.096 0.000 0.923 594 Q CB 1.395 30.225 28.738 0.153 0.000 1.212 594 Q HN -0.119 8.265 8.270 0.190 0.000 0.443 595 L N 6.193 127.405 121.223 -0.018 0.000 2.350 595 L HA 0.119 4.384 4.340 -0.125 0.000 0.275 595 L C -0.699 176.131 176.870 -0.068 0.000 1.099 595 L CA -0.103 54.694 54.840 -0.073 0.000 0.808 595 L CB 1.600 43.620 42.059 -0.065 0.000 1.149 595 L HN 0.471 8.697 8.230 -0.007 0.000 0.442 596 K N 5.495 125.836 120.400 -0.098 0.000 2.656 596 K HA 0.378 4.663 4.320 -0.059 0.000 0.253 596 K C -1.973 174.580 176.600 -0.079 0.000 1.002 596 K CA -0.644 55.598 56.287 -0.074 0.000 0.880 596 K CB 1.243 33.706 32.500 -0.061 0.000 1.232 596 K HN 0.383 8.541 8.250 -0.153 0.000 0.456 597 K N 0.000 120.369 120.400 -0.052 0.000 2.780 597 K HA 0.000 4.323 4.320 -0.041 -0.027 0.191 597 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 597 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 597 K HN 0.000 8.223 8.250 -0.044 0.000 0.543