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 2bpr_1_A DATA FIRST_RESID 381 DATA SEQUENCE SIEGRVKDVL LLDVTPLSLG IETMGGVMTT LIAKNTTIPT KHSQVFSTAE DATA SEQUENCE DNQSAVTIHV LQGERKRAAD NKSLGQFNLD GINPAPRGMP QIEVTFDIDA DATA SEQUENCE DGILHVSAKD KNSGKEQKIT IKASSGLNED EIQKMVRDAE ANAEADRKFE DATA SEQUENCE ELVQTRNQGD HLLHSTRKQV EEA 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 381 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 381 S C 0.000 174.598 174.600 -0.003 0.000 1.055 381 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 381 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 382 I N 2.355 122.923 120.570 -0.003 0.000 3.603 382 I HA 0.102 4.270 4.170 -0.003 0.000 0.297 382 I C -0.561 175.554 176.117 -0.004 0.000 1.269 382 I CA 0.547 61.845 61.300 -0.004 0.000 1.361 382 I CB 0.340 38.338 38.000 -0.003 0.000 1.063 382 I HN -0.124 8.084 8.210 -0.003 0.000 0.448 383 E N -1.688 118.509 120.200 -0.004 0.000 2.252 383 E HA -0.209 4.138 4.350 -0.005 0.000 0.199 383 E C -0.630 175.966 176.600 -0.006 0.000 1.352 383 E CA 0.162 56.559 56.400 -0.005 0.000 0.682 383 E CB -2.087 27.610 29.700 -0.005 0.000 1.142 383 E HN 0.128 8.425 8.360 -0.004 0.060 0.367 384 G N -3.136 105.661 108.800 -0.005 0.000 2.403 384 G HA2 0.013 3.969 3.960 -0.006 0.000 0.259 384 G HA3 0.013 3.970 3.960 -0.005 0.000 0.259 384 G C -1.099 173.797 174.900 -0.007 0.000 1.244 384 G CA -0.099 44.997 45.100 -0.006 0.000 0.849 384 G HN 0.058 8.345 8.290 -0.005 0.000 0.532 385 R N 3.532 124.027 120.500 -0.008 0.000 2.707 385 R HA -0.001 4.333 4.340 -0.009 0.000 0.101 385 R C 0.140 176.433 176.300 -0.011 0.000 0.851 385 R CA 0.335 56.429 56.100 -0.010 0.000 2.367 385 R CB 0.634 30.928 30.300 -0.010 0.000 1.548 385 R HN 0.055 8.320 8.270 -0.008 0.000 0.505 386 V N -0.386 119.521 119.914 -0.012 0.000 2.231 386 V HA -0.246 4.059 4.120 -0.016 -0.194 0.240 386 V C 0.318 176.405 176.094 -0.012 0.000 1.039 386 V CA 2.402 64.694 62.300 -0.014 0.000 0.998 386 V CB 0.454 32.268 31.823 -0.014 0.000 0.639 386 V HN 0.172 8.356 8.190 -0.011 0.000 0.451 387 K N -1.848 118.546 120.400 -0.009 0.000 2.123 387 K HA 0.061 4.376 4.320 -0.007 0.000 0.248 387 K C -1.739 174.858 176.600 -0.006 0.000 0.969 387 K CA -0.150 56.133 56.287 -0.007 0.000 0.882 387 K CB 1.336 33.832 32.500 -0.005 0.000 1.080 387 K HN -0.186 8.058 8.250 -0.009 0.000 0.441 388 D N 0.038 120.435 120.400 -0.004 0.000 2.362 388 D HA 0.007 4.646 4.640 -0.003 0.000 0.228 388 D C -1.103 175.196 176.300 -0.002 0.000 1.326 388 D CA 0.333 54.331 54.000 -0.003 0.000 0.927 388 D CB 1.939 42.736 40.800 -0.005 0.000 1.501 388 D HN 0.024 8.392 8.370 -0.003 0.000 0.519 389 V N 4.802 124.715 119.914 -0.001 0.000 2.315 389 V HA 0.227 4.543 4.120 0.001 -0.195 0.265 389 V C -1.233 174.862 176.094 0.001 0.000 1.019 389 V CA -0.308 61.993 62.300 0.001 0.000 0.824 389 V CB 0.705 32.529 31.823 0.003 0.000 1.072 389 V HN 0.304 8.493 8.190 -0.001 0.000 0.448 390 L N 4.531 125.754 121.223 -0.000 0.000 2.567 390 L HA 0.188 4.528 4.340 0.000 0.000 0.228 390 L C 0.282 177.152 176.870 -0.001 0.000 1.046 390 L CA 1.406 56.246 54.840 -0.000 0.000 1.013 390 L CB 1.719 43.778 42.059 -0.001 0.000 1.944 390 L HN 0.183 8.470 8.230 -0.000 -0.058 0.510 391 L N -2.090 119.133 121.223 -0.001 0.000 3.110 391 L HA 0.224 4.563 4.340 -0.001 0.000 0.266 391 L C -1.327 175.542 176.870 -0.002 0.000 1.257 391 L CA 0.011 54.850 54.840 -0.002 0.000 1.038 391 L CB 0.510 42.567 42.059 -0.002 0.000 1.395 391 L HN -0.052 8.177 8.230 -0.002 0.000 0.566 392 L N 1.665 122.887 121.223 -0.001 0.000 2.504 392 L HA 0.196 4.535 4.340 -0.001 0.000 0.265 392 L C -1.495 175.376 176.870 0.002 0.000 0.975 392 L CA -0.571 54.269 54.840 -0.001 0.000 0.864 392 L CB 2.207 44.265 42.059 -0.002 0.000 1.212 392 L HN -0.598 7.592 8.230 -0.000 0.040 0.416 393 D N 3.446 123.848 120.400 0.003 0.000 2.767 393 D HA 0.106 4.750 4.640 0.006 0.000 0.241 393 D C -0.701 175.604 176.300 0.009 0.000 1.187 393 D CA -1.001 53.003 54.000 0.006 0.000 0.999 393 D CB -1.161 39.642 40.800 0.005 0.000 1.042 393 D HN 0.401 8.772 8.370 0.001 0.000 0.510 394 V N -3.942 115.979 119.914 0.010 0.000 3.182 394 V HA 0.690 4.913 4.120 0.018 -0.092 0.311 394 V C -0.123 175.985 176.094 0.023 0.000 1.221 394 V CA -3.785 58.525 62.300 0.016 0.000 1.060 394 V CB 2.908 34.737 31.823 0.010 0.000 1.164 394 V HN -0.541 7.572 8.190 0.008 0.081 0.466 395 T N -2.315 112.259 114.554 0.034 0.000 2.903 395 T HA 0.142 4.520 4.350 0.048 0.000 0.314 395 T C -0.398 174.320 174.700 0.030 0.000 1.078 395 T CA -1.337 60.790 62.100 0.045 0.000 1.114 395 T CB -0.363 68.547 68.868 0.070 0.000 0.987 395 T HN 0.047 8.308 8.240 0.035 0.000 0.548 396 P HA 0.333 4.761 4.420 0.013 0.000 0.275 396 P C -1.530 175.774 177.300 0.007 0.000 1.310 396 P CA 0.570 63.680 63.100 0.016 0.000 0.904 396 P CB 0.964 32.674 31.700 0.017 0.000 1.381 397 L N -5.430 115.795 121.223 0.003 0.000 4.462 397 L HA 0.117 4.452 4.340 -0.008 0.000 0.441 397 L C -2.518 174.342 176.870 -0.017 0.000 1.051 397 L CA 0.207 55.043 54.840 -0.007 0.000 1.640 397 L CB 1.144 43.198 42.059 -0.008 0.000 1.727 397 L HN -0.231 8.004 8.230 0.008 0.000 0.627 398 S N -4.634 111.057 115.700 -0.015 0.000 2.971 398 S HA -0.270 4.321 4.470 -0.029 -0.139 0.856 398 S C -1.944 172.627 174.600 -0.048 0.000 0.951 398 S CA 1.134 59.314 58.200 -0.033 0.000 1.380 398 S CB 0.025 63.202 63.200 -0.038 0.000 0.986 398 S HN -0.643 7.665 8.310 -0.003 0.000 0.235 399 L N -4.877 116.297 121.223 -0.082 0.000 2.737 399 L HA 0.660 5.168 4.340 -0.088 -0.221 0.261 399 L C -1.034 175.711 176.870 -0.209 0.000 0.949 399 L CA -0.189 54.593 54.840 -0.095 0.000 0.952 399 L CB 2.293 44.349 42.059 -0.005 0.000 1.337 399 L HN 0.460 8.632 8.230 -0.096 0.000 0.430 400 G N 2.668 111.351 108.800 -0.194 0.000 3.128 400 G HA2 0.547 4.343 3.960 -0.274 0.000 0.158 400 G HA3 0.547 4.406 3.960 -0.272 -0.062 0.158 400 G C -1.888 172.920 174.900 -0.153 0.000 1.289 400 G CA 0.895 45.858 45.100 -0.229 0.000 0.829 400 G HN 0.198 8.392 8.290 -0.159 0.000 0.618 401 I N -1.416 119.046 120.570 -0.181 0.000 2.775 401 I HA 0.579 4.822 4.170 -0.232 -0.213 0.295 401 I C -2.334 173.649 176.117 -0.224 0.000 1.287 401 I CA -1.798 59.385 61.300 -0.195 0.000 1.029 401 I CB 4.418 42.334 38.000 -0.140 0.000 1.282 401 I HN 0.486 8.585 8.210 -0.184 0.000 0.426 402 E N 5.946 125.973 120.200 -0.288 0.000 2.351 402 E HA -0.052 4.298 4.350 -0.185 -0.111 0.266 402 E C -0.488 176.047 176.600 -0.109 0.000 1.031 402 E CA 0.047 56.335 56.400 -0.188 0.000 0.911 402 E CB 0.322 29.951 29.700 -0.119 0.000 0.986 402 E HN -0.224 7.906 8.360 -0.383 0.000 0.446 403 T N 2.813 117.294 114.554 -0.122 0.000 2.948 403 T HA 0.302 4.594 4.350 -0.096 0.000 0.285 403 T C 0.243 174.888 174.700 -0.092 0.000 1.019 403 T CA -2.078 59.954 62.100 -0.114 0.000 1.013 403 T CB 2.634 71.409 68.868 -0.154 0.000 1.117 403 T HN 0.266 8.324 8.240 -0.133 0.102 0.533 404 M N 1.556 121.118 119.600 -0.063 0.000 2.327 404 M HA -0.241 4.205 4.480 -0.057 0.000 0.353 404 M C 0.200 176.491 176.300 -0.016 0.000 1.539 404 M CA 2.367 57.647 55.300 -0.032 0.000 1.039 404 M CB -0.024 32.583 32.600 0.012 0.000 1.967 404 M HN 0.590 8.844 8.290 -0.061 0.000 0.459 405 G N -0.893 107.917 108.800 0.015 0.000 2.296 405 G HA2 -0.249 3.913 3.960 0.338 0.000 0.188 405 G HA3 -0.249 3.739 3.960 0.048 0.000 0.188 405 G C -0.079 174.672 174.900 -0.247 0.000 1.000 405 G CA -0.634 44.511 45.100 0.075 0.000 0.672 405 G HN 0.632 8.930 8.290 0.013 0.000 0.483 406 G N 0.459 109.074 108.800 -0.308 0.000 2.325 406 G HA2 -0.345 3.543 3.960 -0.336 0.000 0.248 406 G HA3 -0.345 3.158 3.960 -0.761 0.000 0.248 406 G C -1.352 173.387 174.900 -0.268 0.000 1.108 406 G CA 0.181 45.020 45.100 -0.435 0.000 0.881 406 G HN -0.399 7.721 8.290 -0.179 0.062 0.494 407 V N -4.099 115.709 119.914 -0.178 0.000 3.181 407 V HA 0.800 5.002 4.120 -0.130 -0.160 0.314 407 V C -1.299 174.719 176.094 -0.126 0.000 1.173 407 V CA -3.739 58.481 62.300 -0.134 0.000 1.052 407 V CB 2.985 34.744 31.823 -0.108 0.000 1.123 407 V HN -0.497 7.676 8.190 -0.164 -0.081 0.454 408 M N 1.479 121.010 119.600 -0.113 0.000 2.326 408 M HA 0.432 4.830 4.480 -0.138 0.000 0.306 408 M C -1.744 174.487 176.300 -0.115 0.000 1.054 408 M CA -1.182 54.046 55.300 -0.120 0.000 0.922 408 M CB 2.931 35.468 32.600 -0.106 0.000 1.632 408 M HN 0.235 8.464 8.290 -0.101 0.000 0.436 409 T N 8.644 123.117 114.554 -0.135 0.000 2.848 409 T HA 0.403 4.692 4.350 -0.102 0.000 0.285 409 T C -0.926 173.694 174.700 -0.133 0.000 0.995 409 T CA -0.626 61.397 62.100 -0.129 0.000 0.970 409 T CB 2.964 71.734 68.868 -0.164 0.000 0.976 409 T HN 0.192 8.340 8.240 -0.154 0.000 0.441 410 T N 5.772 120.262 114.554 -0.107 0.000 2.882 410 T HA 0.042 4.388 4.350 -0.151 -0.086 0.287 410 T C -0.643 173.961 174.700 -0.161 0.000 1.014 410 T CA -0.605 61.417 62.100 -0.130 0.000 1.049 410 T CB 0.837 69.650 68.868 -0.092 0.000 1.001 410 T HN 0.244 8.434 8.240 -0.083 0.000 0.525 411 L N 4.302 125.335 121.223 -0.316 0.000 2.347 411 L HA 0.165 4.385 4.340 -0.200 0.000 0.196 411 L C -0.371 176.262 176.870 -0.394 0.000 1.072 411 L CA 1.019 55.586 54.840 -0.456 0.000 0.817 411 L CB 1.260 42.724 42.059 -0.991 0.000 1.029 411 L HN 0.431 8.336 8.230 -0.351 0.114 0.478 412 I N -3.225 117.071 120.570 -0.456 0.000 2.545 412 I HA 0.116 4.292 4.170 0.010 0.000 0.292 412 I C -2.621 173.460 176.117 -0.060 0.000 1.040 412 I CA -1.557 59.672 61.300 -0.119 0.000 1.068 412 I CB 3.537 41.567 38.000 0.051 0.000 1.251 412 I HN -0.787 7.069 8.210 -0.589 0.000 0.424 413 A N 6.375 129.190 122.820 -0.008 0.000 2.312 413 A HA 0.525 4.830 4.320 -0.025 0.000 0.310 413 A C -1.409 176.176 177.584 0.001 0.000 1.139 413 A CA -2.182 49.847 52.037 -0.013 0.000 0.886 413 A CB 2.898 21.890 19.000 -0.014 0.000 1.350 413 A HN 0.415 8.577 8.150 0.021 0.000 0.479 414 K N -0.997 119.400 120.400 -0.004 0.000 2.219 414 K HA -0.185 4.254 4.320 0.007 -0.115 0.258 414 K C -0.352 176.244 176.600 -0.007 0.000 1.008 414 K CA 1.003 57.289 56.287 -0.001 0.000 0.928 414 K CB 0.426 32.924 32.500 -0.004 0.000 0.983 414 K HN -0.382 7.862 8.250 -0.011 0.000 0.484 415 N N -5.006 113.690 118.700 -0.006 0.000 2.952 415 N HA -0.300 4.433 4.740 -0.011 0.000 0.245 415 N C -1.764 173.734 175.510 -0.019 0.000 1.029 415 N CA 1.664 54.705 53.050 -0.014 0.000 0.870 415 N CB -0.558 37.917 38.487 -0.020 0.000 1.121 415 N HN 0.510 8.888 8.380 -0.002 0.000 0.559 416 T N -0.059 114.492 114.554 -0.006 0.000 2.892 416 T HA 0.260 4.599 4.350 -0.018 0.000 0.311 416 T C -0.854 173.855 174.700 0.015 0.000 1.033 416 T CA -1.070 61.030 62.100 -0.001 0.000 0.991 416 T CB 0.743 69.620 68.868 0.015 0.000 0.981 416 T HN -0.613 7.566 8.240 0.002 0.062 0.457 417 T N 3.512 118.071 114.554 0.008 0.000 2.832 417 T HA 0.166 4.683 4.350 0.012 -0.159 0.296 417 T C -0.257 174.454 174.700 0.019 0.000 0.968 417 T CA -1.062 61.044 62.100 0.011 0.000 1.107 417 T CB 0.667 69.537 68.868 0.003 0.000 0.916 417 T HN 0.378 8.617 8.240 -0.002 0.000 0.517 418 I N 0.013 120.596 120.570 0.021 0.000 2.441 418 I HA 0.381 4.644 4.170 0.033 -0.073 0.287 418 I C -1.679 174.447 176.117 0.015 0.000 1.049 418 I CA -2.790 58.524 61.300 0.025 0.000 1.381 418 I CB -0.270 37.746 38.000 0.027 0.000 1.409 418 I HN -0.308 7.914 8.210 0.019 0.000 0.523 419 P HA 0.261 4.817 4.420 0.023 -0.122 0.284 419 P C -1.546 175.770 177.300 0.027 0.000 1.253 419 P CA -0.835 62.276 63.100 0.018 0.000 0.800 419 P CB 1.408 33.112 31.700 0.006 0.000 0.961 420 T N -0.829 113.752 114.554 0.045 0.000 2.942 420 T HA 0.174 4.553 4.350 0.048 0.000 0.289 420 T C -0.931 173.819 174.700 0.084 0.000 1.044 420 T CA -1.951 60.188 62.100 0.065 0.000 1.023 420 T CB 3.166 72.093 68.868 0.098 0.000 1.123 420 T HN 0.024 8.292 8.240 0.046 0.000 0.512 421 K N 2.755 123.220 120.400 0.108 0.000 2.606 421 K HA 0.213 4.778 4.320 0.143 -0.159 0.259 421 K C -2.018 174.711 176.600 0.214 0.000 1.001 421 K CA -0.105 56.262 56.287 0.133 0.000 0.881 421 K CB 1.736 34.284 32.500 0.081 0.000 1.288 421 K HN 0.158 8.466 8.250 0.098 0.000 0.452 422 H N 6.713 125.841 119.070 0.097 0.000 3.086 422 H HA 0.234 4.820 4.556 0.051 0.000 0.353 422 H C -1.836 173.546 175.328 0.091 0.000 1.134 422 H CA 0.012 56.107 56.048 0.078 0.000 1.248 422 H CB 3.561 33.365 29.762 0.070 0.000 1.878 422 H HN 0.873 9.304 8.280 0.252 0.000 0.527 423 S N 5.517 121.040 115.700 -0.295 0.000 2.508 423 S HA 0.199 4.597 4.470 -0.119 0.000 0.284 423 S C -0.939 173.373 174.600 -0.480 0.000 1.192 423 S CA -0.116 57.927 58.200 -0.263 0.000 1.070 423 S CB 1.189 64.313 63.200 -0.127 0.000 1.004 423 S HN 0.267 8.513 8.310 -0.107 0.000 0.493 424 Q N 4.508 124.118 119.800 -0.316 0.000 2.303 424 Q HA 0.247 4.308 4.340 -0.464 0.000 0.267 424 Q C -1.889 173.824 176.000 -0.479 0.000 1.011 424 Q CA -1.068 54.487 55.803 -0.414 0.000 0.740 424 Q CB 3.094 31.666 28.738 -0.277 0.000 1.250 424 Q HN 0.176 8.347 8.270 -0.166 0.000 0.458 425 V N 5.059 124.624 119.914 -0.582 0.000 2.427 425 V HA 0.033 4.080 4.120 -0.248 -0.075 0.286 425 V C -1.603 174.095 176.094 -0.659 0.000 1.034 425 V CA -0.692 61.351 62.300 -0.429 0.000 0.893 425 V CB 1.437 33.125 31.823 -0.226 0.000 0.982 425 V HN 0.348 8.225 8.190 -0.523 0.000 0.452 426 F N 7.248 127.227 119.950 0.048 0.000 2.706 426 F HA 0.279 4.893 4.527 0.145 0.000 0.328 426 F C -1.856 173.975 175.800 0.053 0.000 1.123 426 F CA -1.747 56.304 58.000 0.085 0.000 0.978 426 F CB 4.155 43.204 39.000 0.082 0.000 1.404 426 F HN -0.081 8.222 8.300 0.005 0.000 0.497 427 S N -1.439 114.432 115.700 0.286 0.000 2.677 427 S HA 0.313 4.846 4.470 0.105 0.000 0.304 427 S C -0.642 174.033 174.600 0.124 0.000 1.108 427 S CA -2.055 56.231 58.200 0.144 0.000 0.944 427 S CB 2.030 65.287 63.200 0.095 0.000 1.127 427 S HN -0.022 8.526 8.310 0.397 0.000 0.511 428 T N 0.831 115.431 114.554 0.076 0.000 2.899 428 T HA 0.181 4.565 4.350 0.055 0.000 0.284 428 T C -0.509 174.216 174.700 0.042 0.000 1.004 428 T CA -0.815 61.316 62.100 0.051 0.000 1.043 428 T CB 1.187 70.074 68.868 0.031 0.000 1.013 428 T HN 0.228 8.506 8.240 0.062 0.000 0.518 429 A N 2.586 125.420 122.820 0.023 0.000 1.843 429 A HA -0.134 4.214 4.320 0.048 0.000 0.213 429 A C 1.133 178.722 177.584 0.008 0.000 1.239 429 A CA 2.723 54.775 52.037 0.024 0.000 0.606 429 A CB 0.245 19.257 19.000 0.019 0.000 0.903 429 A HN 0.713 8.867 8.150 0.007 0.000 0.455 430 E N -4.013 116.175 120.200 -0.020 0.000 2.474 430 E HA 0.040 4.388 4.350 -0.004 0.000 0.195 430 E C -0.745 175.846 176.600 -0.014 0.000 1.039 430 E CA -0.341 56.048 56.400 -0.018 0.000 0.881 430 E CB 0.809 30.485 29.700 -0.039 0.000 0.970 430 E HN -0.295 8.037 8.360 -0.048 0.000 0.486 431 D N -1.181 119.213 120.400 -0.010 0.000 2.340 431 D HA 0.286 4.965 4.640 -0.004 -0.041 0.240 431 D C -0.747 175.557 176.300 0.007 0.000 1.001 431 D CA -1.158 52.840 54.000 -0.003 0.000 0.888 431 D CB 2.839 43.636 40.800 -0.005 0.000 1.310 431 D HN -0.807 7.475 8.370 -0.010 0.083 0.474 432 N N 1.294 119.998 118.700 0.007 0.000 2.173 432 N HA -0.208 4.620 4.740 0.011 -0.081 0.184 432 N C -1.281 174.237 175.510 0.013 0.000 1.025 432 N CA 2.247 55.303 53.050 0.009 0.000 0.852 432 N CB 2.203 40.693 38.487 0.005 0.000 0.998 432 N HN 0.276 8.522 8.380 0.004 0.136 0.427 433 Q N -5.226 114.580 119.800 0.010 0.000 2.795 433 Q HA 0.287 4.638 4.340 0.018 0.000 0.220 433 Q C -2.324 173.682 176.000 0.009 0.000 0.795 433 Q CA -0.073 55.737 55.803 0.013 0.000 0.875 433 Q CB 0.945 29.690 28.738 0.012 0.000 1.467 433 Q HN -0.594 7.680 8.270 0.007 0.000 0.449 434 S N 0.101 115.807 115.700 0.009 0.000 2.490 434 S HA 0.010 4.577 4.470 0.007 -0.093 0.280 434 S C -2.211 172.394 174.600 0.007 0.000 1.048 434 S CA 0.323 58.526 58.200 0.006 0.000 1.263 434 S CB 0.858 64.058 63.200 0.001 0.000 1.053 434 S HN 0.028 8.345 8.310 0.012 0.000 0.538 435 A N -1.010 121.815 122.820 0.008 0.000 2.577 435 A HA 0.489 4.973 4.320 0.020 -0.152 0.297 435 A C -2.102 175.493 177.584 0.019 0.000 1.060 435 A CA -0.558 51.486 52.037 0.013 0.000 0.697 435 A CB 3.260 22.262 19.000 0.004 0.000 1.281 435 A HN -0.600 7.555 8.150 0.008 0.000 0.402 436 V N -0.894 119.041 119.914 0.036 0.000 2.483 436 V HA 0.437 4.580 4.120 0.039 0.000 0.297 436 V C -0.777 175.355 176.094 0.063 0.000 1.027 436 V CA -2.295 60.034 62.300 0.049 0.000 0.855 436 V CB 2.056 33.918 31.823 0.065 0.000 0.995 436 V HN 0.062 8.275 8.190 0.039 0.000 0.424 437 T N 7.721 122.316 114.554 0.068 0.000 2.913 437 T HA 0.226 4.768 4.350 0.093 -0.136 0.297 437 T C -0.665 174.098 174.700 0.105 0.000 1.029 437 T CA 0.868 63.023 62.100 0.091 0.000 1.104 437 T CB 0.701 69.628 68.868 0.097 0.000 0.964 437 T HN 0.289 8.562 8.240 0.056 0.000 0.532 438 I N 4.226 124.860 120.570 0.107 0.000 2.406 438 I HA 0.181 4.411 4.170 0.100 0.000 0.290 438 I C -2.031 174.158 176.117 0.119 0.000 0.999 438 I CA -1.888 59.471 61.300 0.098 0.000 1.124 438 I CB 1.587 39.636 38.000 0.081 0.000 1.289 438 I HN 0.376 8.542 8.210 0.105 0.107 0.441 439 H N 7.949 127.015 119.070 -0.007 0.000 2.699 439 H HA 0.177 4.786 4.556 -0.067 -0.094 0.256 439 H C -1.789 173.528 175.328 -0.017 0.000 1.376 439 H CA -1.843 54.185 56.048 -0.032 0.000 1.549 439 H CB 1.362 31.113 29.762 -0.019 0.000 1.686 439 H HN 0.317 8.660 8.280 0.106 0.000 0.550 440 V N 5.713 125.575 119.914 -0.087 0.000 2.583 440 V HA 0.126 4.406 4.120 -0.128 -0.236 0.287 440 V C -1.436 174.523 176.094 -0.224 0.000 1.051 440 V CA -0.898 61.336 62.300 -0.110 0.000 1.010 440 V CB 0.602 32.458 31.823 0.055 0.000 0.988 440 V HN -0.215 7.980 8.190 0.009 0.000 0.478 441 L N 5.855 126.941 121.223 -0.229 0.000 2.345 441 L HA 0.406 4.785 4.340 -0.200 -0.158 0.274 441 L C -1.606 175.191 176.870 -0.122 0.000 0.999 441 L CA -1.269 53.439 54.840 -0.220 0.000 0.849 441 L CB 2.029 43.912 42.059 -0.294 0.000 1.220 441 L HN 0.270 8.297 8.230 -0.200 0.083 0.422 442 Q N 6.787 126.542 119.800 -0.075 0.000 2.389 442 Q HA 0.359 4.872 4.340 -0.046 -0.200 0.244 442 Q C -1.179 174.793 176.000 -0.046 0.000 1.056 442 Q CA -0.994 54.782 55.803 -0.044 0.000 0.908 442 Q CB 0.623 29.354 28.738 -0.012 0.000 1.273 442 Q HN -0.144 8.083 8.270 -0.071 0.000 0.471 443 G N 4.682 113.450 108.800 -0.054 0.000 2.650 443 G HA2 0.195 4.133 3.960 -0.035 0.000 0.310 443 G HA3 0.195 4.157 3.960 -0.052 -0.034 0.310 443 G C -2.390 172.482 174.900 -0.048 0.000 1.270 443 G CA 0.109 45.181 45.100 -0.047 0.000 0.810 443 G HN -0.353 7.899 8.290 -0.064 0.000 0.493 444 E N -0.889 119.284 120.200 -0.045 0.000 3.635 444 E HA 0.199 4.523 4.350 -0.044 0.000 0.183 444 E C -0.379 176.194 176.600 -0.045 0.000 1.263 444 E CA -0.189 56.186 56.400 -0.042 0.000 1.427 444 E CB 2.592 32.273 29.700 -0.031 0.000 1.724 444 E HN 0.145 8.813 8.360 -0.044 -0.334 0.520 445 R N -0.034 120.442 120.500 -0.040 0.000 2.980 445 R HA -0.138 4.181 4.340 -0.036 0.000 0.285 445 R C 0.796 177.066 176.300 -0.050 0.000 1.072 445 R CA 0.476 56.553 56.100 -0.040 0.000 1.203 445 R CB 0.678 30.957 30.300 -0.035 0.000 1.163 445 R HN -0.386 7.949 8.270 -0.036 -0.086 0.545 446 K N -3.183 117.189 120.400 -0.047 0.000 2.262 446 K HA -0.097 4.184 4.320 -0.065 0.000 0.200 446 K C -0.204 176.359 176.600 -0.062 0.000 1.049 446 K CA 1.270 57.524 56.287 -0.055 0.000 0.979 446 K CB 0.423 32.895 32.500 -0.046 0.000 0.773 446 K HN 0.092 8.319 8.250 -0.039 0.000 0.474 447 R N -0.489 119.980 120.500 -0.053 0.000 2.401 447 R HA -0.126 4.173 4.340 -0.068 0.000 0.299 447 R C -0.373 175.885 176.300 -0.070 0.000 1.064 447 R CA -0.263 55.802 56.100 -0.059 0.000 1.000 447 R CB -0.349 29.924 30.300 -0.044 0.000 0.973 447 R HN -0.250 7.994 8.270 -0.044 0.000 0.438 448 A N 5.137 127.901 122.820 -0.093 0.000 2.797 448 A HA 0.042 4.312 4.320 -0.084 0.000 0.296 448 A C -1.588 175.952 177.584 -0.073 0.000 1.580 448 A CA -0.044 51.938 52.037 -0.093 0.000 1.277 448 A CB -0.681 18.245 19.000 -0.122 0.000 1.101 448 A HN 0.559 8.642 8.150 -0.111 0.000 0.562 449 A N 0.932 123.717 122.820 -0.057 0.000 2.610 449 A HA 0.428 4.722 4.320 -0.042 0.000 0.291 449 A C -1.556 176.004 177.584 -0.041 0.000 1.116 449 A CA -0.371 51.640 52.037 -0.044 0.000 0.963 449 A CB 1.236 20.215 19.000 -0.035 0.000 1.220 449 A HN -0.247 7.827 8.150 -0.058 0.041 0.530 450 D N -1.586 118.783 120.400 -0.051 0.000 3.035 450 D HA 0.052 4.666 4.640 -0.044 0.000 0.290 450 D C -1.034 175.231 176.300 -0.059 0.000 1.360 450 D CA 0.137 54.106 54.000 -0.053 0.000 0.862 450 D CB 0.027 40.789 40.800 -0.062 0.000 1.078 450 D HN -0.177 8.013 8.370 -0.060 0.144 0.487 451 N N 0.487 119.160 118.700 -0.044 0.000 3.025 451 N HA -0.038 4.671 4.740 -0.052 0.000 0.315 451 N C -1.346 174.152 175.510 -0.020 0.000 1.511 451 N CA -0.823 52.207 53.050 -0.033 0.000 1.097 451 N CB -0.465 38.012 38.487 -0.016 0.000 1.395 451 N HN -0.109 8.127 8.380 -0.038 0.122 0.511 452 K N 1.424 121.806 120.400 -0.030 0.000 2.234 452 K HA 0.058 4.373 4.320 -0.008 0.000 0.282 452 K C -0.867 175.724 176.600 -0.015 0.000 1.039 452 K CA -1.071 55.206 56.287 -0.017 0.000 0.928 452 K CB 1.315 33.805 32.500 -0.017 0.000 1.039 452 K HN -0.782 7.375 8.250 -0.044 0.067 0.470 453 S N 5.254 120.956 115.700 0.003 0.000 2.465 453 S HA -0.147 4.342 4.470 0.033 0.000 0.280 453 S C -0.704 173.897 174.600 0.002 0.000 1.232 453 S CA 1.208 59.416 58.200 0.014 0.000 1.066 453 S CB 0.091 63.303 63.200 0.019 0.000 0.929 453 S HN 0.537 8.850 8.310 0.004 0.000 0.494 454 L N 4.906 126.125 121.223 -0.007 0.000 3.366 454 L HA 0.360 4.700 4.340 -0.001 0.000 0.304 454 L C -0.321 176.545 176.870 -0.006 0.000 1.292 454 L CA -1.289 53.549 54.840 -0.003 0.000 1.012 454 L CB 1.862 43.928 42.059 0.012 0.000 1.414 454 L HN -0.179 8.040 8.230 -0.018 0.000 0.603 455 G N -0.871 107.943 108.800 0.023 0.000 2.647 455 G HA2 -0.151 3.988 3.960 0.299 0.000 0.234 455 G HA3 -0.151 3.859 3.960 0.083 0.000 0.234 455 G C -1.533 173.296 174.900 -0.118 0.000 1.252 455 G CA 0.602 45.751 45.100 0.081 0.000 0.846 455 G HN -0.160 8.031 8.290 0.025 0.114 0.589 456 Q N -1.135 118.561 119.800 -0.173 0.000 2.962 456 Q HA 0.560 4.440 4.340 -0.766 0.000 0.371 456 Q C -1.324 174.302 176.000 -0.624 0.000 0.809 456 Q CA -0.941 54.607 55.803 -0.426 0.000 0.839 456 Q CB 2.908 31.551 28.738 -0.157 0.000 2.192 456 Q HN -0.271 8.000 8.270 0.002 0.000 0.337 457 F N -4.504 115.474 119.950 0.047 0.000 3.457 457 F HA 0.281 4.819 4.527 0.019 0.000 0.231 457 F C -1.184 174.634 175.800 0.030 0.000 1.591 457 F CA -1.116 56.900 58.000 0.027 0.000 0.950 457 F CB 2.246 41.256 39.000 0.016 0.000 1.843 457 F HN -0.418 7.863 8.300 -0.032 0.000 0.332 458 N N -1.498 117.360 118.700 0.263 0.000 2.455 458 N HA 0.310 5.326 4.740 0.118 -0.206 0.285 458 N C -1.700 173.865 175.510 0.091 0.000 1.080 458 N CA -0.346 52.784 53.050 0.133 0.000 0.932 458 N CB 2.723 41.268 38.487 0.097 0.000 1.610 458 N HN -0.259 8.343 8.380 0.370 0.000 0.493 459 L N 1.331 122.597 121.223 0.071 0.000 2.326 459 L HA 0.182 4.547 4.340 0.041 0.000 0.278 459 L C -1.781 175.108 176.870 0.032 0.000 1.092 459 L CA -0.385 54.483 54.840 0.046 0.000 0.810 459 L CB 1.619 43.705 42.059 0.045 0.000 1.153 459 L HN 0.522 8.796 8.230 0.074 0.000 0.439 460 D N 1.517 121.929 120.400 0.020 0.000 2.661 460 D HA 0.510 5.338 4.640 0.013 -0.180 0.228 460 D C -0.285 176.020 176.300 0.007 0.000 1.210 460 D CA -1.298 52.709 54.000 0.012 0.000 0.826 460 D CB 3.288 44.093 40.800 0.009 0.000 1.542 460 D HN -0.088 8.292 8.370 0.017 0.000 0.447 461 G N 0.334 109.137 108.800 0.005 0.000 2.473 461 G HA2 -0.310 3.651 3.960 0.001 0.000 0.289 461 G HA3 -0.310 3.651 3.960 0.001 0.000 0.289 461 G C -0.228 174.674 174.900 0.004 0.000 1.084 461 G CA 0.225 45.326 45.100 0.003 0.000 1.215 461 G HN 0.194 8.487 8.290 0.005 0.000 0.527 462 I N 0.239 120.812 120.570 0.006 0.000 2.966 462 I HA -0.053 4.121 4.170 0.007 0.000 0.323 462 I C -0.340 175.780 176.117 0.005 0.000 1.253 462 I CA -1.141 60.163 61.300 0.007 0.000 1.089 462 I CB -1.056 36.951 38.000 0.011 0.000 1.812 462 I HN -0.299 7.914 8.210 0.005 0.000 0.534 463 N N 2.395 121.097 118.700 0.003 0.000 4.257 463 N HA -0.206 4.535 4.740 0.001 0.000 0.328 463 N C -2.692 172.819 175.510 0.002 0.000 2.076 463 N CA 0.394 53.445 53.050 0.002 0.000 3.019 463 N CB 0.396 38.885 38.487 0.002 0.000 0.311 463 N HN -0.555 7.749 8.380 0.003 0.078 0.810 464 P HA -0.047 4.373 4.420 -0.000 0.000 0.264 464 P C -1.664 175.636 177.300 0.001 0.000 1.229 464 P CA 0.350 63.450 63.100 0.000 0.000 0.780 464 P CB 0.044 31.744 31.700 -0.000 0.000 0.808 465 A N 4.550 127.370 122.820 0.001 0.000 2.509 465 A HA 0.355 4.676 4.320 0.001 0.000 0.282 465 A C -2.985 174.599 177.584 0.001 0.000 1.054 465 A CA -1.665 50.373 52.037 0.001 0.000 0.820 465 A CB 2.444 21.446 19.000 0.003 0.000 1.333 465 A HN -0.196 7.954 8.150 0.000 0.000 0.409 466 P HA 0.218 4.637 4.420 -0.001 0.000 0.292 466 P C -1.179 176.122 177.300 0.002 0.000 1.308 466 P CA -1.791 61.309 63.100 0.000 0.000 0.933 466 P CB 2.436 34.136 31.700 -0.001 0.000 1.217 467 R N 1.501 122.002 120.500 0.002 0.000 2.849 467 R HA -0.584 3.881 4.340 0.007 -0.121 0.171 467 R C 0.245 176.550 176.300 0.009 0.000 1.246 467 R CA 1.317 57.421 56.100 0.006 0.000 1.112 467 R CB -0.336 29.968 30.300 0.007 0.000 2.877 467 R HN 0.108 8.333 8.270 -0.001 0.044 0.254 468 G N 2.977 111.785 108.800 0.013 0.000 2.854 468 G HA2 -0.280 3.690 3.960 0.016 0.000 0.686 468 G HA3 -0.280 3.686 3.960 0.009 0.000 0.686 468 G C -2.336 172.567 174.900 0.006 0.000 1.202 468 G CA 0.030 45.137 45.100 0.012 0.000 0.878 468 G HN -0.053 8.247 8.290 0.017 0.000 0.583 469 M N 3.101 122.703 119.600 0.003 0.000 2.023 469 M HA 0.408 4.887 4.480 -0.002 0.000 0.182 469 M C -1.527 174.765 176.300 -0.013 0.000 1.753 469 M CA 0.930 56.229 55.300 -0.002 0.000 0.945 469 M CB 1.133 33.736 32.600 0.005 0.000 1.521 469 M HN -0.040 8.251 8.290 0.002 0.000 0.599 470 P HA 0.385 4.806 4.420 0.001 0.000 0.195 470 P C -2.291 175.002 177.300 -0.012 0.000 1.882 470 P CA -0.216 62.873 63.100 -0.019 0.000 1.111 470 P CB -0.160 31.502 31.700 -0.063 0.000 1.795 471 Q N 0.188 119.988 119.800 0.000 0.000 2.558 471 Q HA 0.199 4.532 4.340 -0.011 0.000 0.252 471 Q C -2.121 173.887 176.000 0.013 0.000 1.015 471 Q CA -0.319 55.483 55.803 -0.001 0.000 0.720 471 Q CB 1.258 29.991 28.738 -0.008 0.000 1.215 471 Q HN 0.096 8.368 8.270 0.003 0.000 0.500 472 I N 4.109 124.696 120.570 0.028 0.000 2.583 472 I HA 0.279 4.465 4.170 0.027 0.000 0.276 472 I C -1.831 174.307 176.117 0.035 0.000 1.089 472 I CA -1.376 59.948 61.300 0.040 0.000 1.103 472 I CB 1.199 39.238 38.000 0.066 0.000 1.209 472 I HN 0.134 8.360 8.210 0.026 0.000 0.484 473 E N 6.492 126.696 120.200 0.008 0.000 2.354 473 E HA -0.021 4.297 4.350 -0.054 0.000 0.269 473 E C -2.230 174.380 176.600 0.017 0.000 1.036 473 E CA -0.657 55.732 56.400 -0.018 0.000 0.876 473 E CB 1.068 30.748 29.700 -0.034 0.000 1.009 473 E HN 0.094 8.458 8.360 0.007 0.000 0.416 474 V N 4.994 124.918 119.914 0.017 0.000 2.357 474 V HA 0.299 4.609 4.120 0.084 -0.139 0.281 474 V C -0.379 175.770 176.094 0.092 0.000 1.015 474 V CA -1.110 61.244 62.300 0.091 0.000 0.827 474 V CB 0.964 32.899 31.823 0.188 0.000 1.018 474 V HN 0.171 8.229 8.190 -0.054 0.100 0.432 475 T N 8.838 123.440 114.554 0.080 0.000 2.909 475 T HA 0.231 4.616 4.350 0.059 0.000 0.289 475 T C -1.400 173.402 174.700 0.170 0.000 1.005 475 T CA -0.229 61.924 62.100 0.089 0.000 1.084 475 T CB 1.135 70.037 68.868 0.056 0.000 0.975 475 T HN 0.155 8.430 8.240 0.058 0.000 0.509 476 F N 3.981 123.945 119.950 0.023 0.000 2.553 476 F HA 0.142 4.699 4.527 0.051 0.000 0.335 476 F C -3.070 172.784 175.800 0.090 0.000 1.148 476 F CA -0.342 57.691 58.000 0.054 0.000 0.963 476 F CB 3.380 42.409 39.000 0.049 0.000 1.217 476 F HN 0.562 8.987 8.300 0.209 0.000 0.441 477 D N 8.112 128.531 120.400 0.031 0.000 2.863 477 D HA 0.352 5.180 4.640 0.146 -0.101 0.245 477 D C -2.546 173.781 176.300 0.045 0.000 1.211 477 D CA -0.991 53.066 54.000 0.096 0.000 0.888 477 D CB 4.113 44.982 40.800 0.116 0.000 1.483 477 D HN 0.047 8.284 8.370 -0.220 0.000 0.533 478 I N 3.701 124.314 120.570 0.071 0.000 2.577 478 I HA 0.392 4.714 4.170 0.027 -0.135 0.305 478 I C -1.412 174.722 176.117 0.029 0.000 0.986 478 I CA -1.965 59.363 61.300 0.047 0.000 1.189 478 I CB 3.406 41.449 38.000 0.072 0.000 1.355 478 I HN 0.218 8.382 8.210 0.099 0.106 0.476 479 D N 6.532 126.941 120.400 0.016 0.000 2.506 479 D HA 0.208 4.835 4.640 -0.022 0.000 0.272 479 D C 0.518 176.820 176.300 0.003 0.000 1.214 479 D CA 0.224 54.220 54.000 -0.007 0.000 1.067 479 D CB 0.942 41.733 40.800 -0.016 0.000 1.117 479 D HN -0.254 8.131 8.370 0.024 0.000 0.578 480 A N -1.417 121.401 122.820 -0.004 0.000 2.178 480 A HA -0.033 4.290 4.320 0.006 0.000 0.211 480 A C -0.060 177.526 177.584 0.003 0.000 1.157 480 A CA 2.074 54.112 52.037 0.001 0.000 0.780 480 A CB -0.459 18.539 19.000 -0.003 0.000 0.828 480 A HN 0.427 8.568 8.150 -0.014 0.000 0.476 481 D N -1.048 119.353 120.400 0.002 0.000 2.249 481 D HA -0.064 4.579 4.640 0.004 0.000 0.205 481 D C 0.289 176.595 176.300 0.010 0.000 0.962 481 D CA 1.021 55.024 54.000 0.005 0.000 0.860 481 D CB 0.257 41.059 40.800 0.003 0.000 0.955 481 D HN -0.232 8.091 8.370 -0.001 0.047 0.505 482 G N -1.180 107.628 108.800 0.013 0.000 2.798 482 G HA2 -0.274 3.700 3.960 0.023 0.000 0.167 482 G HA3 -0.274 3.697 3.960 0.017 0.000 0.167 482 G C -2.342 172.570 174.900 0.019 0.000 1.082 482 G CA -0.166 44.945 45.100 0.018 0.000 0.905 482 G HN -0.277 8.020 8.290 0.011 0.000 0.514 483 I N 0.477 121.059 120.570 0.021 0.000 2.619 483 I HA 0.328 4.626 4.170 0.017 -0.118 0.292 483 I C -2.544 173.584 176.117 0.019 0.000 1.100 483 I CA -1.930 59.382 61.300 0.021 0.000 1.043 483 I CB 3.352 41.368 38.000 0.026 0.000 1.239 483 I HN -0.514 7.709 8.210 0.021 0.000 0.420 484 L N 8.783 130.001 121.223 -0.008 0.000 2.312 484 L HA 0.144 4.451 4.340 -0.054 0.000 0.287 484 L C -1.304 175.506 176.870 -0.101 0.000 1.091 484 L CA -0.553 54.243 54.840 -0.072 0.000 0.846 484 L CB -0.228 41.764 42.059 -0.113 0.000 1.219 484 L HN 0.174 8.401 8.230 -0.005 0.000 0.439 485 H N 8.356 127.326 119.070 -0.167 0.000 3.008 485 H HA 0.381 5.078 4.556 -0.120 -0.213 0.268 485 H C -1.554 173.627 175.328 -0.244 0.000 1.323 485 H CA -1.123 54.834 56.048 -0.152 0.000 1.401 485 H CB -0.237 29.472 29.762 -0.088 0.000 1.556 485 H HN 0.058 8.358 8.280 0.034 0.000 0.502 486 V N 7.636 127.266 119.914 -0.473 0.000 2.540 486 V HA 0.545 4.554 4.120 -0.356 -0.103 0.302 486 V C -2.562 173.341 176.094 -0.319 0.000 1.035 486 V CA -2.579 59.444 62.300 -0.462 0.000 0.873 486 V CB 3.524 34.871 31.823 -0.793 0.000 0.992 486 V HN -0.228 7.705 8.190 -0.428 0.000 0.428 487 S N 7.629 123.216 115.700 -0.188 0.000 2.659 487 S HA 0.502 5.094 4.470 -0.137 -0.204 0.312 487 S C -0.812 173.773 174.600 -0.025 0.000 1.114 487 S CA -2.367 55.760 58.200 -0.122 0.000 1.063 487 S CB 1.801 64.938 63.200 -0.104 0.000 0.996 487 S HN -0.001 8.235 8.310 -0.123 0.000 0.478 488 A N 5.593 128.411 122.820 -0.003 0.000 2.410 488 A HA 0.039 4.394 4.320 0.059 0.000 0.292 488 A C -1.676 175.922 177.584 0.023 0.000 1.232 488 A CA -0.170 51.889 52.037 0.037 0.000 0.893 488 A CB 0.199 19.231 19.000 0.053 0.000 1.131 488 A HN 0.309 8.444 8.150 -0.025 0.000 0.530 489 K N 5.947 126.362 120.400 0.025 0.000 2.265 489 K HA 0.268 4.596 4.320 0.013 0.000 0.267 489 K C -1.811 174.801 176.600 0.020 0.000 0.994 489 K CA -1.834 54.464 56.287 0.017 0.000 0.860 489 K CB 1.983 34.492 32.500 0.015 0.000 1.099 489 K HN -0.109 8.160 8.250 0.033 0.000 0.448 490 D N 6.531 126.942 120.400 0.018 0.000 2.193 490 D HA 0.186 4.839 4.640 0.022 0.000 0.249 490 D C -0.636 175.671 176.300 0.011 0.000 1.034 490 D CA -0.743 53.267 54.000 0.018 0.000 0.902 490 D CB 2.491 43.302 40.800 0.018 0.000 1.182 490 D HN 0.455 8.731 8.370 0.016 0.104 0.436 491 K N 1.931 122.337 120.400 0.009 0.000 3.129 491 K HA 0.072 4.394 4.320 0.003 0.000 0.241 491 K C -1.125 175.478 176.600 0.004 0.000 1.239 491 K CA -1.282 55.007 56.287 0.004 0.000 1.239 491 K CB -1.405 31.094 32.500 -0.001 0.000 1.347 491 K HN -0.170 8.088 8.250 0.013 0.000 0.435 492 N N -1.365 117.339 118.700 0.006 0.000 2.591 492 N HA -0.008 4.735 4.740 0.004 0.000 0.200 492 N C -0.067 175.445 175.510 0.004 0.000 1.040 492 N CA 1.780 54.833 53.050 0.005 0.000 0.911 492 N CB 1.016 39.507 38.487 0.006 0.000 1.259 492 N HN -0.582 7.685 8.380 0.008 0.117 0.438 493 S N -3.150 112.553 115.700 0.005 0.000 2.976 493 S HA 0.116 4.588 4.470 0.004 0.000 0.252 493 S C -0.640 173.964 174.600 0.006 0.000 0.940 493 S CA -0.122 58.081 58.200 0.004 0.000 1.283 493 S CB 1.925 65.127 63.200 0.004 0.000 1.194 493 S HN -0.376 7.938 8.310 0.006 0.000 0.662 494 G N 1.315 110.119 108.800 0.007 0.000 2.171 494 G HA2 -0.362 3.704 3.960 0.009 0.000 0.238 494 G HA3 -0.362 3.603 3.960 0.008 0.000 0.238 494 G C -0.082 174.823 174.900 0.009 0.000 1.039 494 G CA 0.293 45.398 45.100 0.008 0.000 0.759 494 G HN -0.279 8.015 8.290 0.007 0.000 0.501 495 K N 1.447 121.852 120.400 0.009 0.000 2.349 495 K HA 0.093 4.417 4.320 0.007 0.000 0.288 495 K C -1.123 175.483 176.600 0.010 0.000 1.058 495 K CA -0.405 55.887 56.287 0.009 0.000 0.953 495 K CB -0.092 32.414 32.500 0.009 0.000 0.997 495 K HN -0.405 7.850 8.250 0.009 0.000 0.477 496 E N 2.140 122.345 120.200 0.008 0.000 2.433 496 E HA 0.885 5.443 4.350 0.009 -0.202 0.273 496 E C -1.020 175.580 176.600 0.000 0.000 0.950 496 E CA -2.319 54.083 56.400 0.005 0.000 0.796 496 E CB 3.663 33.364 29.700 0.001 0.000 1.330 496 E HN 0.181 8.545 8.360 0.006 0.000 0.455 497 Q N -0.633 119.163 119.800 -0.007 0.000 2.275 497 Q HA 0.256 4.589 4.340 -0.012 0.000 0.258 497 Q C -1.218 174.755 176.000 -0.044 0.000 0.960 497 Q CA -0.442 55.355 55.803 -0.010 0.000 0.801 497 Q CB 3.545 32.292 28.738 0.016 0.000 1.302 497 Q HN 0.046 8.310 8.270 -0.011 0.000 0.433 498 K N 4.423 124.777 120.400 -0.076 0.000 2.143 498 K HA 0.598 4.975 4.320 -0.221 -0.190 0.272 498 K C -0.235 176.283 176.600 -0.136 0.000 1.001 498 K CA -0.725 55.455 56.287 -0.178 0.000 0.915 498 K CB 1.391 33.740 32.500 -0.251 0.000 1.047 498 K HN 0.218 8.438 8.250 -0.050 0.000 0.458 499 I N -1.183 119.276 120.570 -0.186 0.000 2.846 499 I HA 0.466 4.608 4.170 -0.048 0.000 0.307 499 I C -1.111 174.927 176.117 -0.131 0.000 1.053 499 I CA -1.699 59.537 61.300 -0.107 0.000 1.050 499 I CB 3.220 41.178 38.000 -0.069 0.000 1.239 499 I HN 0.847 8.889 8.210 -0.281 0.000 0.439 500 T N 1.019 115.541 114.554 -0.054 0.000 3.209 500 T HA 0.198 4.713 4.350 -0.027 -0.181 0.366 500 T C -1.182 173.512 174.700 -0.010 0.000 1.293 500 T CA -1.343 60.745 62.100 -0.021 0.000 1.417 500 T CB 0.001 68.879 68.868 0.017 0.000 1.013 500 T HN 0.085 8.308 8.240 -0.027 0.000 0.572 501 I N 5.321 125.876 120.570 -0.026 0.000 2.325 501 I HA 0.050 4.218 4.170 -0.003 0.000 0.291 501 I C -0.449 175.669 176.117 0.002 0.000 1.019 501 I CA -1.351 59.942 61.300 -0.011 0.000 1.302 501 I CB 0.537 38.527 38.000 -0.017 0.000 1.401 501 I HN -0.185 7.993 8.210 -0.053 0.000 0.485 502 K N 8.338 128.744 120.400 0.009 0.000 2.319 502 K HA -0.113 4.216 4.320 0.014 0.000 0.265 502 K C -0.560 176.049 176.600 0.015 0.000 1.000 502 K CA 0.931 57.226 56.287 0.013 0.000 0.943 502 K CB 0.430 32.938 32.500 0.014 0.000 0.950 502 K HN 0.424 8.680 8.250 0.009 0.000 0.485 503 A N 4.084 126.914 122.820 0.018 0.000 2.686 503 A HA 0.268 4.599 4.320 0.018 0.000 0.299 503 A C -1.917 175.679 177.584 0.019 0.000 1.151 503 A CA 0.247 52.297 52.037 0.021 0.000 0.851 503 A CB 0.933 19.951 19.000 0.031 0.000 1.448 503 A HN 0.557 8.717 8.150 0.017 0.000 0.404 504 S N 2.617 118.326 115.700 0.015 0.000 2.750 504 S HA 0.257 4.736 4.470 0.014 0.000 0.276 504 S C -1.156 173.450 174.600 0.010 0.000 1.165 504 S CA 0.156 58.364 58.200 0.013 0.000 1.047 504 S CB 0.948 64.155 63.200 0.012 0.000 1.056 504 S HN 0.026 8.344 8.310 0.013 0.000 0.481 505 S N 5.506 121.211 115.700 0.009 0.000 2.636 505 S HA 0.220 4.693 4.470 0.006 0.000 0.268 505 S C 0.109 174.712 174.600 0.005 0.000 1.159 505 S CA -0.629 57.575 58.200 0.006 0.000 0.815 505 S CB 1.498 64.702 63.200 0.006 0.000 1.130 505 S HN -0.204 8.112 8.310 0.010 0.000 0.471 506 G N -0.822 107.980 108.800 0.003 0.000 2.618 506 G HA2 0.149 4.110 3.960 0.002 0.000 0.222 506 G HA3 0.149 4.109 3.960 0.001 0.000 0.222 506 G C -1.390 173.510 174.900 0.000 0.000 1.520 506 G CA -0.729 44.372 45.100 0.002 0.000 0.930 506 G HN 0.162 8.453 8.290 0.003 0.000 0.547 507 L N -2.863 118.360 121.223 -0.001 0.000 0.586 507 L HA -0.309 4.028 4.340 -0.004 0.000 0.356 507 L C -1.560 175.308 176.870 -0.004 0.000 1.004 507 L CA 0.581 55.419 54.840 -0.003 0.000 1.223 507 L CB -0.932 41.124 42.059 -0.005 0.000 0.012 507 L HN -0.151 8.079 8.230 -0.001 0.000 0.092 508 N N -0.707 117.989 118.700 -0.006 0.000 2.902 508 N HA 0.217 4.954 4.740 -0.006 0.000 0.268 508 N C -0.581 174.924 175.510 -0.008 0.000 1.450 508 N CA -0.946 52.101 53.050 -0.006 0.000 0.819 508 N CB 3.197 41.681 38.487 -0.005 0.000 1.540 508 N HN -0.310 8.066 8.380 -0.006 0.000 0.545 509 E N -2.213 117.981 120.200 -0.008 0.000 2.516 509 E HA -0.289 4.053 4.350 -0.012 0.000 0.199 509 E C -0.529 176.065 176.600 -0.011 0.000 1.069 509 E CA 2.248 58.642 56.400 -0.010 0.000 0.876 509 E CB -0.073 29.621 29.700 -0.010 0.000 0.843 509 E HN 0.558 8.914 8.360 -0.007 0.000 0.530 510 D N -5.643 114.752 120.400 -0.009 0.000 2.760 510 D HA 0.135 4.863 4.640 -0.011 -0.095 0.314 510 D C -0.682 175.613 176.300 -0.009 0.000 1.464 510 D CA -0.426 53.568 54.000 -0.010 0.000 0.797 510 D CB -0.461 40.334 40.800 -0.008 0.000 1.149 510 D HN -0.183 8.107 8.370 -0.008 0.075 0.455 511 E N -1.517 118.677 120.200 -0.010 0.000 2.162 511 E HA 0.019 4.364 4.350 -0.008 0.000 0.193 511 E C 1.330 177.922 176.600 -0.012 0.000 0.953 511 E CA 1.125 57.519 56.400 -0.009 0.000 0.849 511 E CB 0.832 30.527 29.700 -0.008 0.000 0.810 511 E HN -0.456 7.800 8.360 -0.010 0.098 0.470 512 I N 1.327 121.889 120.570 -0.014 0.000 2.130 512 I HA -0.289 4.004 4.170 -0.021 -0.135 0.234 512 I C 2.059 178.165 176.117 -0.019 0.000 1.067 512 I CA 3.516 64.805 61.300 -0.019 0.000 1.339 512 I CB 0.640 38.627 38.000 -0.021 0.000 1.073 512 I HN -0.428 7.774 8.210 -0.013 0.000 0.405 513 Q N -0.692 119.098 119.800 -0.016 0.000 2.234 513 Q HA -0.428 3.901 4.340 -0.018 0.000 0.206 513 Q C 2.169 178.161 176.000 -0.013 0.000 0.980 513 Q CA 3.494 59.288 55.803 -0.015 0.000 0.869 513 Q CB -0.247 28.483 28.738 -0.013 0.000 0.912 513 Q HN -0.271 7.861 8.270 -0.015 0.128 0.436 514 K N -1.921 118.472 120.400 -0.012 0.000 2.057 514 K HA -0.250 4.065 4.320 -0.009 0.000 0.206 514 K C 1.818 178.411 176.600 -0.012 0.000 1.050 514 K CA 2.627 58.908 56.287 -0.010 0.000 0.935 514 K CB -0.729 31.766 32.500 -0.008 0.000 0.715 514 K HN 0.125 8.182 8.250 -0.012 0.186 0.439 515 M N -1.690 117.902 119.600 -0.014 0.000 2.460 515 M HA -0.259 4.213 4.480 -0.014 0.000 0.263 515 M C 1.523 177.811 176.300 -0.020 0.000 1.071 515 M CA 3.344 58.635 55.300 -0.016 0.000 1.096 515 M CB -0.026 32.562 32.600 -0.019 0.000 1.408 515 M HN -0.605 7.495 8.290 -0.014 0.181 0.463 516 V N -4.268 115.634 119.914 -0.020 0.000 2.548 516 V HA -0.363 3.780 4.120 -0.029 -0.040 0.249 516 V C 1.103 177.187 176.094 -0.018 0.000 1.055 516 V CA 2.720 65.006 62.300 -0.023 0.000 1.065 516 V CB -0.430 31.380 31.823 -0.022 0.000 0.681 516 V HN -0.397 7.638 8.190 -0.018 0.144 0.462 517 R N 0.448 120.940 120.500 -0.013 0.000 2.065 517 R HA -0.362 3.972 4.340 -0.009 0.000 0.224 517 R C 2.108 178.403 176.300 -0.010 0.000 1.161 517 R CA 3.766 59.860 56.100 -0.010 0.000 0.923 517 R CB 0.078 30.373 30.300 -0.008 0.000 0.822 517 R HN -0.732 7.530 8.270 -0.013 0.000 0.437 518 D N -0.740 119.655 120.400 -0.009 0.000 2.084 518 D HA -0.228 4.409 4.640 -0.006 0.000 0.194 518 D C 1.832 178.126 176.300 -0.010 0.000 0.990 518 D CA 3.583 57.579 54.000 -0.008 0.000 0.826 518 D CB -0.099 40.697 40.800 -0.007 0.000 0.971 518 D HN -0.420 7.945 8.370 -0.009 0.000 0.453 519 A N -3.588 119.224 122.820 -0.014 0.000 2.238 519 A HA 0.132 4.442 4.320 -0.016 0.000 0.210 519 A C 0.642 178.210 177.584 -0.028 0.000 1.179 519 A CA 1.767 53.792 52.037 -0.019 0.000 0.827 519 A CB -0.196 18.793 19.000 -0.018 0.000 0.856 519 A HN -0.422 7.641 8.150 -0.014 0.079 0.488 520 E N -0.734 119.449 120.200 -0.028 0.000 2.216 520 E HA 0.019 4.338 4.350 -0.052 0.000 0.192 520 E C 0.927 177.505 176.600 -0.038 0.000 0.973 520 E CA 1.389 57.764 56.400 -0.042 0.000 0.851 520 E CB 0.423 30.097 29.700 -0.043 0.000 0.804 520 E HN -0.320 7.809 8.360 -0.022 0.217 0.477 521 A N -0.714 122.094 122.820 -0.020 0.000 1.930 521 A HA -0.142 4.175 4.320 -0.005 0.000 0.217 521 A C 1.119 178.701 177.584 -0.003 0.000 1.175 521 A CA 2.321 54.353 52.037 -0.008 0.000 0.627 521 A CB 0.247 19.246 19.000 -0.002 0.000 0.815 521 A HN -0.298 7.828 8.150 -0.018 0.014 0.443 522 N N -5.547 113.148 118.700 -0.008 0.000 2.360 522 N HA 0.244 5.181 4.740 0.010 -0.192 0.211 522 N C 1.151 176.655 175.510 -0.011 0.000 1.147 522 N CA 1.198 54.247 53.050 -0.001 0.000 0.866 522 N CB 1.990 40.478 38.487 0.002 0.000 1.206 522 N HN -0.499 7.874 8.380 -0.012 0.000 0.478 523 A N 2.101 124.908 122.820 -0.022 0.000 1.835 523 A HA -0.171 4.139 4.320 -0.016 0.000 0.215 523 A C 1.621 179.181 177.584 -0.040 0.000 1.199 523 A CA 3.399 55.421 52.037 -0.025 0.000 0.615 523 A CB -0.135 18.850 19.000 -0.025 0.000 0.838 523 A HN -0.248 7.765 8.150 -0.023 0.124 0.444 524 E N -3.585 116.574 120.200 -0.069 0.000 2.481 524 E HA 0.065 4.362 4.350 -0.087 0.000 0.198 524 E C 0.767 177.248 176.600 -0.199 0.000 1.027 524 E CA 0.745 57.078 56.400 -0.111 0.000 0.900 524 E CB -0.136 29.496 29.700 -0.113 0.000 0.993 524 E HN -0.594 7.727 8.360 -0.066 0.000 0.482 525 A N -0.494 122.236 122.820 -0.149 0.000 1.840 525 A HA -0.227 3.825 4.320 -0.446 0.000 0.214 525 A C 0.965 178.534 177.584 -0.025 0.000 1.198 525 A CA 3.183 55.114 52.037 -0.176 0.000 0.608 525 A CB -0.107 18.876 19.000 -0.029 0.000 0.839 525 A HN 0.037 8.059 8.150 -0.086 0.077 0.443 526 D N -3.555 116.869 120.400 0.041 0.000 2.271 526 D HA -0.042 4.719 4.640 0.202 0.000 0.206 526 D C 2.328 178.667 176.300 0.064 0.000 0.967 526 D CA 2.830 56.889 54.000 0.099 0.000 0.867 526 D CB 0.345 41.184 40.800 0.066 0.000 0.960 526 D HN -0.536 7.840 8.370 0.011 0.000 0.509 527 R N -0.772 119.735 120.500 0.011 0.000 2.090 527 R HA -0.079 4.271 4.340 0.017 0.000 0.219 527 R C 1.542 177.837 176.300 -0.008 0.000 1.100 527 R CA 3.136 59.238 56.100 0.003 0.000 0.991 527 R CB 0.310 30.602 30.300 -0.013 0.000 0.893 527 R HN -0.485 7.777 8.270 -0.014 0.000 0.443 528 K N -1.229 119.142 120.400 -0.048 0.000 2.155 528 K HA -0.152 4.131 4.320 -0.061 0.000 0.203 528 K C 2.302 178.877 176.600 -0.042 0.000 1.052 528 K CA 1.661 57.900 56.287 -0.079 0.000 0.948 528 K CB -0.711 31.714 32.500 -0.126 0.000 0.728 528 K HN -0.436 7.774 8.250 -0.066 0.000 0.448 529 F N -0.796 119.119 119.950 -0.059 0.000 2.146 529 F HA -0.271 4.205 4.527 -0.084 0.000 0.298 529 F C 1.774 177.536 175.800 -0.062 0.000 1.096 529 F CA 2.922 60.883 58.000 -0.064 0.000 1.275 529 F CB -0.318 38.657 39.000 -0.042 0.000 1.008 529 F HN -0.436 7.865 8.300 0.002 0.000 0.480 530 E N -2.023 118.269 120.200 0.153 0.000 2.150 530 E HA -0.337 4.053 4.350 0.067 0.000 0.193 530 E C 1.383 178.010 176.600 0.044 0.000 0.985 530 E CA 3.282 59.727 56.400 0.075 0.000 0.814 530 E CB 0.206 29.941 29.700 0.057 0.000 0.752 530 E HN -0.526 7.930 8.360 0.160 0.000 0.466 531 E N -5.548 114.667 120.200 0.024 0.000 2.789 531 E HA 0.218 4.604 4.350 0.059 0.000 0.217 531 E C -0.467 176.137 176.600 0.007 0.000 0.970 531 E CA -0.229 56.191 56.400 0.033 0.000 1.201 531 E CB 1.640 31.360 29.700 0.032 0.000 1.069 531 E HN -0.491 7.878 8.360 0.014 0.000 0.499 532 L N -2.228 118.924 121.223 -0.118 0.000 2.920 532 L HA 0.318 4.447 4.340 -0.353 0.000 0.257 532 L C -0.242 176.150 176.870 -0.798 0.000 1.150 532 L CA -0.115 54.508 54.840 -0.361 0.000 0.959 532 L CB 0.906 42.863 42.059 -0.170 0.000 1.321 532 L HN -0.321 7.866 8.230 -0.071 0.000 0.555 533 V N -3.193 116.508 119.914 -0.354 0.000 2.996 533 V HA -0.061 3.817 4.120 -0.403 0.000 0.235 533 V C -0.073 176.003 176.094 -0.031 0.000 1.205 533 V CA 0.014 62.182 62.300 -0.220 0.000 1.225 533 V CB 2.360 34.228 31.823 0.076 0.000 0.995 533 V HN -0.647 7.463 8.190 -0.134 0.000 0.484 534 Q N -3.962 115.854 119.800 0.027 0.000 2.463 534 Q HA -0.330 4.041 4.340 0.052 0.000 0.277 534 Q C -0.806 175.203 176.000 0.016 0.000 0.966 534 Q CA 0.233 56.071 55.803 0.058 0.000 1.025 534 Q CB -1.632 27.169 28.738 0.105 0.000 1.235 534 Q HN 0.178 8.464 8.270 0.027 0.000 0.582 535 T N -1.108 113.450 114.554 0.005 0.000 1.821 535 T HA -0.320 3.973 4.350 -0.095 0.000 0.600 535 T C -0.218 174.388 174.700 -0.157 0.000 0.922 535 T CA 2.105 64.132 62.100 -0.121 0.000 3.215 535 T CB -0.088 68.678 68.868 -0.171 0.000 1.808 535 T HN -0.003 8.244 8.240 0.049 0.023 0.359 536 R N 0.644 121.077 120.500 -0.112 0.000 2.424 536 R HA 0.018 4.288 4.340 -0.116 0.000 0.175 536 R C -1.512 174.775 176.300 -0.022 0.000 0.929 536 R CA -0.544 55.513 56.100 -0.072 0.000 1.790 536 R CB 0.492 30.782 30.300 -0.016 0.000 1.653 536 R HN 0.027 8.280 8.270 -0.029 0.000 0.487 537 N N -1.136 117.599 118.700 0.058 0.000 4.130 537 N HA -0.281 4.554 4.740 0.159 0.000 0.321 537 N C -1.517 174.028 175.510 0.057 0.000 2.142 537 N CA 1.088 54.202 53.050 0.106 0.000 3.058 537 N CB 0.012 38.570 38.487 0.117 0.000 0.279 537 N HN -0.475 7.958 8.380 0.089 0.000 0.820 538 Q N 5.475 125.306 119.800 0.051 0.000 1.747 538 Q HA 0.059 4.419 4.340 0.033 0.000 0.147 538 Q C -1.720 174.289 176.000 0.015 0.000 0.477 538 Q CA -0.323 55.501 55.803 0.035 0.000 0.771 538 Q CB 1.239 30.004 28.738 0.045 0.000 0.893 538 Q HN 0.420 8.724 8.270 0.056 0.000 0.252 539 G N -0.360 108.437 108.800 -0.005 0.000 2.579 539 G HA2 -0.010 3.922 3.960 -0.047 0.000 0.080 539 G HA3 -0.010 3.925 3.960 -0.041 0.000 0.080 539 G C -2.526 172.318 174.900 -0.094 0.000 1.040 539 G CA -0.235 44.838 45.100 -0.045 0.000 1.118 539 G HN 0.099 8.392 8.290 0.005 0.000 0.485 540 D N 0.703 121.008 120.400 -0.157 0.000 2.588 540 D HA 0.094 4.574 4.640 -0.267 0.000 0.268 540 D C 0.224 176.409 176.300 -0.191 0.000 1.176 540 D CA -0.785 53.051 54.000 -0.273 0.000 1.080 540 D CB 2.026 42.596 40.800 -0.383 0.000 1.186 540 D HN -0.166 8.118 8.370 -0.143 0.000 0.619 541 H N -4.999 114.073 119.070 0.002 0.000 4.642 541 H HA -0.432 4.327 4.556 0.339 0.000 0.072 541 H C 0.151 175.508 175.328 0.048 0.000 0.606 541 H CA 2.077 58.202 56.048 0.128 0.000 1.026 541 H CB -1.457 28.381 29.762 0.126 0.000 0.752 541 H HN 0.139 8.232 8.280 -0.311 0.000 0.823 542 L N 1.584 122.914 121.223 0.178 0.000 2.597 542 L HA -0.235 4.166 4.340 0.102 0.000 0.271 542 L C -0.294 176.605 176.870 0.048 0.000 1.157 542 L CA 0.581 55.481 54.840 0.100 0.000 0.928 542 L CB -0.393 41.721 42.059 0.092 0.000 1.216 542 L HN -0.140 8.188 8.230 0.220 0.034 0.481 543 L N 3.970 125.217 121.223 0.040 0.000 2.848 543 L HA 0.230 4.546 4.340 -0.040 0.000 0.240 543 L C -1.099 175.840 176.870 0.115 0.000 1.232 543 L CA -1.798 53.050 54.840 0.014 0.000 1.031 543 L CB -0.179 41.870 42.059 -0.017 0.000 1.338 543 L HN -0.545 7.722 8.230 0.061 0.000 0.509 544 H N -1.072 118.002 119.070 0.007 0.000 2.905 544 H HA -0.334 4.236 4.556 0.023 0.000 0.331 544 H C -1.641 173.704 175.328 0.027 0.000 1.078 544 H CA 0.158 56.218 56.048 0.020 0.000 1.084 544 H CB -1.007 28.768 29.762 0.021 0.000 1.617 544 H HN -0.136 8.110 8.280 0.118 0.105 0.383 545 S N 1.586 117.155 115.700 -0.218 0.000 2.485 545 S HA 0.010 4.417 4.470 -0.104 0.000 0.312 545 S C -0.491 173.930 174.600 -0.298 0.000 1.102 545 S CA -0.454 57.639 58.200 -0.179 0.000 1.066 545 S CB -0.001 63.154 63.200 -0.075 0.000 1.102 545 S HN -0.176 8.047 8.310 -0.144 0.000 0.519 546 T N 4.666 119.025 114.554 -0.325 0.000 2.851 546 T HA -0.033 4.135 4.350 -0.304 0.000 0.298 546 T C -0.159 174.484 174.700 -0.096 0.000 0.977 546 T CA -0.025 61.929 62.100 -0.242 0.000 1.126 546 T CB 1.216 70.014 68.868 -0.117 0.000 0.916 546 T HN -0.221 7.877 8.240 -0.236 0.000 0.529 547 R N 8.159 128.617 120.500 -0.070 0.000 2.041 547 R HA -0.077 4.245 4.340 -0.030 0.000 0.221 547 R C -0.099 176.192 176.300 -0.015 0.000 1.196 547 R CA 1.411 57.490 56.100 -0.034 0.000 0.969 547 R CB 0.520 30.802 30.300 -0.029 0.000 0.858 547 R HN 0.310 8.529 8.270 -0.083 0.000 0.444 548 K N -1.532 118.863 120.400 -0.009 0.000 2.318 548 K HA 0.000 4.321 4.320 0.002 0.000 0.243 548 K C -0.861 175.746 176.600 0.011 0.000 1.047 548 K CA -0.533 55.756 56.287 0.002 0.000 0.937 548 K CB 0.596 33.098 32.500 0.004 0.000 1.225 548 K HN -0.243 7.999 8.250 -0.013 0.000 0.506 549 Q N -0.668 119.141 119.800 0.014 0.000 2.432 549 Q HA -0.235 4.115 4.340 0.017 0.000 0.349 549 Q C -1.599 174.415 176.000 0.024 0.000 1.441 549 Q CA 0.126 55.941 55.803 0.020 0.000 0.926 549 Q CB -0.430 28.325 28.738 0.029 0.000 1.124 549 Q HN 0.165 8.442 8.270 0.011 0.000 0.331 550 V N 1.888 121.815 119.914 0.021 0.000 2.555 550 V HA -0.026 4.114 4.120 0.034 0.000 0.286 550 V C -0.527 175.587 176.094 0.033 0.000 1.044 550 V CA -0.009 62.309 62.300 0.030 0.000 1.026 550 V CB 0.632 32.471 31.823 0.027 0.000 0.981 550 V HN 0.000 8.201 8.190 0.017 0.000 0.480 551 E N 9.006 129.229 120.200 0.038 0.000 2.029 551 E HA -0.045 4.311 4.350 0.011 0.000 0.276 551 E C -0.626 176.006 176.600 0.053 0.000 1.163 551 E CA -0.117 56.296 56.400 0.023 0.000 0.909 551 E CB -0.239 29.451 29.700 -0.016 0.000 1.046 551 E HN 0.284 8.671 8.360 0.046 0.000 0.406 552 E N 5.696 125.922 120.200 0.042 0.000 2.003 552 E HA -0.032 4.372 4.350 0.089 0.000 0.279 552 E C -0.734 175.903 176.600 0.061 0.000 1.132 552 E CA -0.406 56.030 56.400 0.060 0.000 0.888 552 E CB -0.162 29.559 29.700 0.036 0.000 1.056 552 E HN 0.102 8.478 8.360 0.026 0.000 0.399 553 A N 0.000 122.883 122.820 0.105 0.000 2.254 553 A HA 0.000 4.335 4.320 0.024 0.000 0.244 553 A CA 0.000 52.080 52.037 0.072 0.000 0.836 553 A CB 0.000 19.046 19.000 0.077 0.000 0.831 553 A HN 0.000 8.257 8.150 0.179 0.000 0.486