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 2rq4_1_A DATA FIRST_RESID 376 DATA SEQUENCE GSSGSSGLTQ QSIGAAGSQK EGPEGANLFI YHLPQEFGDQ DLLQMFMPFG DATA SEQUENCE NVVSAKVFID KQTNLSKCFG FVSYDNPVSA QAAIQSMNGF QIGMKRLKVQ DATA SEQUENCE LKRSKNDSKS GPSSG 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 376 G HA2 0.000 nan 3.960 nan 0.000 0.244 376 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 376 G C 0.000 174.889 174.900 -0.018 0.000 0.946 376 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 377 S N -1.178 114.509 115.700 -0.021 0.000 2.929 377 S HA -0.319 4.135 4.470 -0.027 0.000 0.271 377 S C -1.129 173.455 174.600 -0.028 0.000 1.295 377 S CA 0.568 58.753 58.200 -0.026 0.000 1.277 377 S CB -0.250 62.933 63.200 -0.028 0.000 1.557 377 S HN -0.083 8.215 8.310 -0.020 0.000 0.666 378 S N -0.161 115.524 115.700 -0.024 0.000 2.578 378 S HA 0.115 4.569 4.470 -0.027 0.000 0.272 378 S C -2.004 172.584 174.600 -0.019 0.000 1.145 378 S CA 0.106 58.292 58.200 -0.024 0.000 0.835 378 S CB 0.937 64.122 63.200 -0.025 0.000 1.104 378 S HN -0.630 7.580 8.310 -0.021 0.088 0.458 379 G N 0.076 108.866 108.800 -0.017 0.000 2.519 379 G HA2 0.611 4.564 3.960 -0.012 0.000 0.307 379 G HA3 0.611 4.661 3.960 -0.013 -0.098 0.307 379 G C 0.208 175.101 174.900 -0.011 0.000 1.266 379 G CA 0.117 45.209 45.100 -0.013 0.000 0.970 379 G HN 0.342 8.620 8.290 -0.020 0.000 0.481 380 S N -0.294 115.401 115.700 -0.008 0.000 2.496 380 S HA 0.009 4.475 4.470 -0.006 0.000 0.224 380 S C 0.298 174.895 174.600 -0.004 0.000 0.996 380 S CA 1.392 59.589 58.200 -0.005 0.000 0.927 380 S CB 0.135 63.333 63.200 -0.004 0.000 0.774 380 S HN 0.301 8.606 8.310 -0.008 0.000 0.524 381 S N 0.232 115.929 115.700 -0.005 0.000 2.900 381 S HA 0.234 4.703 4.470 -0.002 0.000 0.253 381 S C -0.757 173.841 174.600 -0.004 0.000 1.029 381 S CA 0.181 58.379 58.200 -0.003 0.000 1.096 381 S CB 0.777 63.976 63.200 -0.002 0.000 1.067 381 S HN 0.020 8.287 8.310 -0.006 0.039 0.610 382 G N 0.483 109.279 108.800 -0.007 0.000 2.336 382 G HA2 0.037 3.992 3.960 -0.008 0.000 0.286 382 G HA3 0.037 3.992 3.960 -0.008 0.000 0.286 382 G C -2.944 171.948 174.900 -0.014 0.000 1.269 382 G CA -0.130 44.965 45.100 -0.009 0.000 0.873 382 G HN -0.829 7.456 8.290 -0.008 0.000 0.494 383 L N -5.213 116.001 121.223 -0.015 0.000 2.765 383 L HA 0.485 4.813 4.340 -0.020 0.000 0.263 383 L C -0.676 176.183 176.870 -0.019 0.000 1.068 383 L CA -0.123 54.705 54.840 -0.020 0.000 0.903 383 L CB 1.854 43.897 42.059 -0.026 0.000 1.512 383 L HN -0.022 8.201 8.230 -0.013 0.000 0.404 384 T N -3.694 110.847 114.554 -0.021 0.000 2.754 384 T HA 0.136 4.476 4.350 -0.016 0.000 0.286 384 T C 0.927 175.615 174.700 -0.020 0.000 0.997 384 T CA -0.954 61.135 62.100 -0.019 0.000 0.982 384 T CB 1.031 69.887 68.868 -0.021 0.000 1.027 384 T HN -0.039 8.186 8.240 -0.024 0.000 0.529 385 Q N -0.907 118.882 119.800 -0.018 0.000 2.431 385 Q HA -0.114 4.216 4.340 -0.017 0.000 0.210 385 Q C 1.120 177.108 176.000 -0.021 0.000 0.958 385 Q CA 0.411 56.204 55.803 -0.017 0.000 0.957 385 Q CB -0.603 28.127 28.738 -0.014 0.000 1.007 385 Q HN 0.470 8.730 8.270 -0.016 0.000 0.511 386 Q N 0.732 120.517 119.800 -0.025 0.000 2.488 386 Q HA -0.216 4.109 4.340 -0.026 0.000 0.211 386 Q C 1.172 177.152 176.000 -0.033 0.000 0.967 386 Q CA 1.547 57.333 55.803 -0.029 0.000 0.926 386 Q CB -0.198 28.521 28.738 -0.031 0.000 0.992 386 Q HN -0.448 7.704 8.270 -0.025 0.103 0.506 387 S N 0.185 115.865 115.700 -0.034 0.000 2.641 387 S HA -0.190 4.253 4.470 -0.046 0.000 0.239 387 S C 0.557 175.138 174.600 -0.031 0.000 0.972 387 S CA 1.533 59.710 58.200 -0.038 0.000 0.954 387 S CB -0.506 62.672 63.200 -0.037 0.000 0.767 387 S HN -0.196 8.045 8.310 -0.031 0.051 0.539 388 I N -3.448 117.106 120.570 -0.026 0.000 3.291 388 I HA 0.032 4.191 4.170 -0.018 0.000 0.279 388 I C 0.554 176.656 176.117 -0.025 0.000 1.294 388 I CA -0.681 60.606 61.300 -0.021 0.000 1.428 388 I CB -1.367 36.622 38.000 -0.017 0.000 1.070 388 I HN -0.846 7.218 8.210 -0.026 0.130 0.478 389 G N 0.388 109.168 108.800 -0.033 0.000 2.873 389 G HA2 -0.007 3.932 3.960 -0.035 0.000 0.170 389 G HA3 -0.007 3.927 3.960 -0.044 0.000 0.170 389 G C -1.050 173.820 174.900 -0.050 0.000 1.608 389 G CA -0.546 44.530 45.100 -0.040 0.000 1.084 389 G HN -0.475 7.736 8.290 -0.035 0.057 0.563 390 A N 0.145 122.926 122.820 -0.065 0.000 1.909 390 A HA 0.187 4.631 4.320 -0.083 -0.174 0.210 390 A C 0.782 178.307 177.584 -0.098 0.000 1.273 390 A CA 0.931 52.915 52.037 -0.087 0.000 0.654 390 A CB 0.669 19.606 19.000 -0.105 0.000 0.945 390 A HN 0.223 8.335 8.150 -0.064 0.000 0.471 391 A N -0.500 122.260 122.820 -0.099 0.000 2.492 391 A HA -0.014 4.413 4.320 -0.129 -0.184 0.254 391 A C 0.914 178.439 177.584 -0.098 0.000 1.091 391 A CA 0.455 52.427 52.037 -0.108 0.000 0.768 391 A CB -0.632 18.307 19.000 -0.102 0.000 1.028 391 A HN -0.223 7.873 8.150 -0.090 0.000 0.498 392 G N 2.751 111.481 108.800 -0.116 0.000 2.199 392 G HA2 -0.498 3.381 3.960 -0.135 0.000 0.254 392 G HA3 -0.498 3.409 3.960 -0.088 0.000 0.254 392 G C -0.332 174.516 174.900 -0.086 0.000 0.982 392 G CA 0.383 45.419 45.100 -0.107 0.000 0.632 392 G HN 0.733 8.939 8.290 -0.140 0.000 0.529 393 S N -0.601 115.056 115.700 -0.071 0.000 2.617 393 S HA 0.186 4.729 4.470 -0.035 -0.094 0.269 393 S C -0.119 174.474 174.600 -0.013 0.000 1.292 393 S CA 0.459 58.636 58.200 -0.039 0.000 1.010 393 S CB 1.282 64.463 63.200 -0.032 0.000 0.944 393 S HN -0.575 7.611 8.310 -0.083 0.075 0.536 394 Q N 3.004 122.803 119.800 -0.001 0.000 2.118 394 Q HA 0.158 4.492 4.340 -0.010 0.000 0.219 394 Q C -0.292 175.711 176.000 0.004 0.000 0.794 394 Q CA 0.079 55.877 55.803 -0.009 0.000 1.035 394 Q CB 0.991 29.717 28.738 -0.020 0.000 1.177 394 Q HN 0.450 8.717 8.270 -0.005 0.000 0.478 395 K N 0.876 121.299 120.400 0.038 0.000 2.136 395 K HA -0.016 4.325 4.320 0.035 0.000 0.237 395 K C -0.955 175.723 176.600 0.129 0.000 1.048 395 K CA 0.476 56.796 56.287 0.054 0.000 0.880 395 K CB 0.662 33.184 32.500 0.038 0.000 1.105 395 K HN -0.555 7.715 8.250 0.034 0.000 0.507 396 E N -3.409 116.865 120.200 0.123 0.000 2.412 396 E HA 0.134 4.598 4.350 0.191 0.000 0.279 396 E C -1.454 175.213 176.600 0.111 0.000 0.984 396 E CA -1.080 55.426 56.400 0.177 0.000 0.788 396 E CB 2.816 32.682 29.700 0.278 0.000 1.277 396 E HN -0.160 8.249 8.360 0.082 0.000 0.455 397 G N -0.227 108.637 108.800 0.107 0.000 2.504 397 G HA2 0.273 4.275 3.960 0.071 0.000 0.257 397 G HA3 0.273 4.521 3.960 0.092 -0.233 0.257 397 G C -1.682 173.273 174.900 0.091 0.000 1.451 397 G CA -0.932 44.221 45.100 0.088 0.000 1.059 397 G HN 0.214 8.574 8.290 0.117 0.000 0.550 398 P HA 0.006 4.465 4.420 0.066 0.000 0.272 398 P C -1.064 176.286 177.300 0.084 0.000 1.240 398 P CA -0.625 62.519 63.100 0.072 0.000 0.791 398 P CB 0.993 32.728 31.700 0.060 0.000 0.978 399 E N 0.111 120.356 120.200 0.075 0.000 2.415 399 E HA -0.501 4.064 4.350 0.101 -0.155 0.260 399 E C 1.048 177.694 176.600 0.076 0.000 1.016 399 E CA 1.516 57.964 56.400 0.081 0.000 0.924 399 E CB -0.144 29.596 29.700 0.067 0.000 0.961 399 E HN 0.030 8.428 8.360 0.064 0.000 0.459 400 G N 6.442 115.297 108.800 0.091 0.000 2.194 400 G HA2 -0.343 3.670 3.960 0.088 0.000 0.236 400 G HA3 -0.343 3.654 3.960 0.060 0.000 0.236 400 G C -0.373 174.575 174.900 0.079 0.000 0.987 400 G CA -0.112 45.035 45.100 0.079 0.000 0.635 400 G HN 0.482 9.119 8.290 0.114 -0.279 0.520 401 A N -0.332 122.546 122.820 0.097 0.000 2.462 401 A HA 0.118 4.495 4.320 0.096 0.000 0.261 401 A C -2.229 175.437 177.584 0.136 0.000 1.323 401 A CA -0.237 51.872 52.037 0.119 0.000 0.913 401 A CB -0.053 19.024 19.000 0.130 0.000 1.028 401 A HN -0.004 8.133 8.150 0.102 0.074 0.511 402 N N -1.037 117.736 118.700 0.121 0.000 2.448 402 N HA 0.402 5.211 4.740 -0.074 -0.113 0.279 402 N C -1.739 173.822 175.510 0.085 0.000 1.025 402 N CA -0.365 52.747 53.050 0.102 0.000 0.898 402 N CB 2.029 40.698 38.487 0.304 0.000 1.303 402 N HN -0.515 7.850 8.380 0.132 0.094 0.495 403 L N 0.655 121.753 121.223 -0.207 0.000 2.381 403 L HA 0.794 5.387 4.340 0.138 -0.170 0.268 403 L C -1.777 174.925 176.870 -0.281 0.000 0.997 403 L CA -1.234 53.546 54.840 -0.099 0.000 0.818 403 L CB 3.555 45.561 42.059 -0.088 0.000 1.310 403 L HN 0.920 8.775 8.230 -0.625 0.000 0.416 404 F N 1.222 121.218 119.950 0.077 0.000 2.458 404 F HA 0.566 5.268 4.527 0.037 -0.152 0.336 404 F C -0.968 174.740 175.800 -0.153 0.000 1.114 404 F CA -1.099 56.904 58.000 0.005 0.000 0.987 404 F CB 3.229 42.276 39.000 0.079 0.000 1.130 404 F HN 0.878 9.416 8.300 0.397 0.000 0.458 405 I N 1.352 121.799 120.570 -0.205 0.000 2.465 405 I HA 0.664 5.069 4.170 0.118 -0.165 0.291 405 I C -1.451 174.527 176.117 -0.231 0.000 1.014 405 I CA -1.766 59.471 61.300 -0.104 0.000 1.093 405 I CB 2.419 40.337 38.000 -0.137 0.000 1.267 405 I HN 0.830 8.813 8.210 -0.193 0.112 0.431 406 Y N 3.244 123.639 120.300 0.158 0.000 2.576 406 Y HA 0.626 5.376 4.550 0.142 -0.114 0.346 406 Y C 0.355 176.276 175.900 0.035 0.000 1.018 406 Y CA -1.628 56.492 58.100 0.033 0.000 1.050 406 Y CB 3.624 41.970 38.460 -0.191 0.000 1.280 406 Y HN 0.956 9.463 8.280 0.379 0.000 0.474 407 H N -5.626 113.635 119.070 0.319 0.000 2.969 407 H HA -0.424 4.242 4.556 0.184 0.000 0.269 407 H C -0.912 174.479 175.328 0.106 0.000 1.230 407 H CA 1.530 57.691 56.048 0.188 0.000 1.123 407 H CB -2.982 26.871 29.762 0.152 0.000 1.289 407 H HN 0.300 8.604 8.280 0.039 0.000 0.364 408 L N 0.122 121.430 121.223 0.142 0.000 2.461 408 L HA 0.017 4.291 4.340 -0.109 0.000 0.272 408 L C -1.441 175.419 176.870 -0.016 0.000 1.197 408 L CA -0.980 53.852 54.840 -0.012 0.000 0.836 408 L CB -0.453 41.607 42.059 0.001 0.000 1.105 408 L HN -0.243 7.983 8.230 0.165 0.103 0.477 409 P HA -0.000 4.439 4.420 0.031 0.000 0.267 409 P C -0.035 177.327 177.300 0.103 0.000 1.200 409 P CA 0.062 63.163 63.100 0.001 0.000 0.772 409 P CB 0.505 32.207 31.700 0.005 0.000 0.855 410 Q N 0.925 120.788 119.800 0.105 0.000 2.500 410 Q HA -0.321 4.073 4.340 0.090 0.000 0.213 410 Q C 0.906 176.975 176.000 0.115 0.000 0.974 410 Q CA 2.317 58.180 55.803 0.099 0.000 0.918 410 Q CB 0.003 28.788 28.738 0.077 0.000 0.980 410 Q HN 0.484 8.808 8.270 0.091 0.000 0.505 411 E N -2.726 117.574 120.200 0.167 0.000 2.452 411 E HA -0.059 4.351 4.350 0.099 0.000 0.197 411 E C -0.228 176.493 176.600 0.201 0.000 1.022 411 E CA -0.843 55.653 56.400 0.161 0.000 0.890 411 E CB -0.323 29.468 29.700 0.153 0.000 0.918 411 E HN 0.008 8.415 8.360 0.191 0.067 0.496 412 F N 2.547 122.508 119.950 0.018 0.000 2.504 412 F HA -0.095 4.555 4.527 0.008 -0.119 0.369 412 F C -0.291 175.493 175.800 -0.027 0.000 1.082 412 F CA 0.830 58.833 58.000 0.006 0.000 1.216 412 F CB 0.397 39.412 39.000 0.025 0.000 1.108 412 F HN -0.727 7.719 8.300 0.431 0.112 0.554 413 G N 2.428 111.204 108.800 -0.042 0.000 2.753 413 G HA2 0.357 4.291 3.960 -0.043 0.000 0.285 413 G HA3 0.357 4.262 3.960 -0.091 0.000 0.285 413 G C -0.661 174.179 174.900 -0.099 0.000 1.344 413 G CA -1.606 43.453 45.100 -0.068 0.000 1.050 413 G HN 0.201 8.730 8.290 -0.198 -0.358 0.532 414 D N -0.777 119.551 120.400 -0.120 0.000 2.178 414 D HA -0.390 4.157 4.640 -0.154 0.000 0.201 414 D C 1.853 178.074 176.300 -0.132 0.000 0.980 414 D CA 4.231 58.148 54.000 -0.139 0.000 0.842 414 D CB 0.031 40.743 40.800 -0.146 0.000 0.948 414 D HN 0.411 8.712 8.370 -0.114 0.000 0.472 415 Q N -1.654 118.065 119.800 -0.135 0.000 2.187 415 Q HA -0.144 4.127 4.340 -0.116 0.000 0.199 415 Q C 1.971 177.868 176.000 -0.170 0.000 0.957 415 Q CA 2.888 58.610 55.803 -0.134 0.000 0.857 415 Q CB -0.123 28.542 28.738 -0.123 0.000 0.929 415 Q HN 0.363 8.531 8.270 -0.133 0.022 0.453 416 D N 1.208 121.446 120.400 -0.270 0.000 2.123 416 D HA -0.217 4.168 4.640 -0.426 0.000 0.200 416 D C 2.308 178.481 176.300 -0.211 0.000 0.976 416 D CA 3.379 57.081 54.000 -0.496 0.000 0.831 416 D CB -0.254 39.845 40.800 -1.168 0.000 0.974 416 D HN -0.775 7.346 8.370 -0.256 0.096 0.469 417 L N 0.104 121.325 121.223 -0.003 0.000 2.093 417 L HA -0.188 4.388 4.340 0.394 0.000 0.208 417 L C 1.375 178.299 176.870 0.090 0.000 1.085 417 L CA 2.714 57.645 54.840 0.150 0.000 0.755 417 L CB -0.109 41.955 42.059 0.008 0.000 0.904 417 L HN -0.302 7.887 8.230 -0.069 0.000 0.435 418 L N -1.160 120.047 121.223 -0.026 0.000 1.994 418 L HA -0.420 3.891 4.340 -0.048 0.000 0.208 418 L C 1.491 178.371 176.870 0.016 0.000 1.071 418 L CA 3.421 58.240 54.840 -0.035 0.000 0.745 418 L CB -0.442 41.564 42.059 -0.089 0.000 0.892 418 L HN -0.456 7.659 8.230 -0.074 0.071 0.431 419 Q N -2.206 117.583 119.800 -0.017 0.000 2.170 419 Q HA -0.318 3.994 4.340 -0.046 0.000 0.203 419 Q C 2.353 178.357 176.000 0.005 0.000 0.976 419 Q CA 2.561 58.346 55.803 -0.030 0.000 0.858 419 Q CB -0.251 28.445 28.738 -0.069 0.000 0.907 419 Q HN -0.133 8.103 8.270 -0.055 0.000 0.433 420 M N -2.261 117.408 119.600 0.116 0.000 2.296 420 M HA -0.245 4.253 4.480 0.029 0.000 0.265 420 M C -0.041 176.300 176.300 0.067 0.000 1.064 420 M CA 3.169 58.559 55.300 0.150 0.000 1.109 420 M CB 0.345 33.179 32.600 0.390 0.000 1.396 420 M HN -0.331 8.035 8.290 0.146 0.012 0.430 421 F N -4.796 115.179 119.950 0.041 0.000 2.720 421 F HA 0.066 4.876 4.527 0.471 0.000 0.301 421 F C 1.631 177.453 175.800 0.038 0.000 1.103 421 F CA 0.315 58.424 58.000 0.182 0.000 1.291 421 F CB 1.554 40.652 39.000 0.164 0.000 1.086 421 F HN -0.825 7.579 8.300 0.394 0.132 0.592 422 M N 1.612 121.217 119.600 0.008 0.000 2.143 422 M HA -0.217 4.260 4.480 -0.005 0.000 0.258 422 M C -0.659 175.518 176.300 -0.204 0.000 1.071 422 M CA 6.037 61.295 55.300 -0.069 0.000 1.088 422 M CB -2.117 30.432 32.600 -0.085 0.000 1.360 422 M HN -0.039 8.266 8.290 0.026 0.000 0.404 423 P HA -0.174 4.023 4.420 -0.371 0.000 0.225 423 P C 0.159 177.077 177.300 -0.638 0.000 1.148 423 P CA 2.093 64.787 63.100 -0.677 0.000 0.779 423 P CB -0.487 30.645 31.700 -0.947 0.000 0.780 424 F N -5.642 114.327 119.950 0.032 0.000 2.749 424 F HA 0.167 4.660 4.527 -0.057 0.000 0.300 424 F C -0.498 175.306 175.800 0.007 0.000 1.103 424 F CA -0.383 57.604 58.000 -0.020 0.000 1.342 424 F CB 0.672 39.611 39.000 -0.101 0.000 1.098 424 F HN -0.697 7.199 8.300 -0.597 0.046 0.586 425 G N -2.701 106.247 108.800 0.246 0.000 2.339 425 G HA2 -0.208 3.823 3.960 0.120 0.000 0.275 425 G HA3 -0.208 3.867 3.960 0.192 0.000 0.275 425 G C -2.292 172.798 174.900 0.316 0.000 1.323 425 G CA -0.532 44.706 45.100 0.230 0.000 0.927 425 G HN -0.815 7.549 8.290 0.199 0.046 0.486 426 N N 3.355 122.208 118.700 0.255 0.000 2.406 426 N HA -0.028 4.756 4.740 0.074 0.000 0.269 426 N C -0.512 175.054 175.510 0.093 0.000 1.210 426 N CA -0.562 52.574 53.050 0.142 0.000 0.966 426 N CB -0.770 37.774 38.487 0.095 0.000 1.293 426 N HN 0.107 8.616 8.380 0.215 0.000 0.491 427 V N 6.380 126.221 119.914 -0.121 0.000 2.521 427 V HA -0.198 3.555 4.120 -0.790 -0.107 0.286 427 V C -0.227 175.736 176.094 -0.217 0.000 1.034 427 V CA 1.127 63.178 62.300 -0.415 0.000 1.045 427 V CB -0.383 31.184 31.823 -0.427 0.000 0.974 427 V HN 0.013 8.167 8.190 -0.060 0.000 0.480 428 V N 8.029 127.818 119.914 -0.207 0.000 2.685 428 V HA -0.049 4.028 4.120 -0.072 0.000 0.244 428 V C -0.470 175.559 176.094 -0.108 0.000 1.054 428 V CA 1.332 63.569 62.300 -0.104 0.000 1.076 428 V CB 0.946 32.743 31.823 -0.043 0.000 0.725 428 V HN 1.124 9.014 8.190 -0.304 0.117 0.467 429 S N -3.754 111.845 115.700 -0.167 0.000 2.541 429 S HA 0.355 4.922 4.470 -0.101 -0.157 0.271 429 S C -2.667 171.788 174.600 -0.242 0.000 1.133 429 S CA -0.504 57.619 58.200 -0.128 0.000 0.876 429 S CB 2.904 66.114 63.200 0.016 0.000 1.105 429 S HN -0.359 7.795 8.310 -0.260 0.000 0.470 430 A N 1.959 124.660 122.820 -0.199 0.000 2.488 430 A HA 0.829 5.113 4.320 -0.362 -0.180 0.298 430 A C -2.728 174.730 177.584 -0.210 0.000 1.044 430 A CA -0.801 51.081 52.037 -0.259 0.000 0.693 430 A CB 3.907 22.762 19.000 -0.242 0.000 1.272 430 A HN 0.914 8.895 8.150 -0.139 0.086 0.402 431 K N 2.170 122.410 120.400 -0.267 0.000 2.543 431 K HA 0.696 5.014 4.320 -0.302 -0.180 0.255 431 K C -2.172 174.126 176.600 -0.504 0.000 0.934 431 K CA -1.156 54.912 56.287 -0.365 0.000 0.810 431 K CB 4.566 36.834 32.500 -0.387 0.000 1.315 431 K HN 0.779 8.845 8.250 -0.308 0.000 0.433 432 V N 6.004 125.628 119.914 -0.484 0.000 2.448 432 V HA 0.205 4.057 4.120 -0.447 0.000 0.295 432 V C -0.978 174.801 176.094 -0.525 0.000 1.025 432 V CA -1.615 60.422 62.300 -0.437 0.000 0.859 432 V CB 1.558 33.271 31.823 -0.183 0.000 0.988 432 V HN 0.763 9.175 8.190 -0.393 -0.457 0.431 433 F N 6.594 126.391 119.950 -0.254 0.000 2.399 433 F HA 0.015 4.441 4.527 -0.167 0.000 0.342 433 F C -0.504 175.135 175.800 -0.269 0.000 1.106 433 F CA -0.115 57.712 58.000 -0.289 0.000 1.196 433 F CB 1.124 39.849 39.000 -0.459 0.000 1.163 433 F HN -0.068 7.992 8.300 -0.400 0.000 0.547 434 I N 1.549 122.124 120.570 0.008 0.000 2.465 434 I HA 0.341 4.643 4.170 -0.039 -0.155 0.291 434 I C -1.027 175.093 176.117 0.005 0.000 1.014 434 I CA -2.743 58.547 61.300 -0.017 0.000 1.093 434 I CB 2.213 40.203 38.000 -0.017 0.000 1.267 434 I HN -0.050 8.209 8.210 0.082 0.000 0.431 435 D N 6.556 126.956 120.400 0.001 0.000 2.348 435 D HA -0.043 4.611 4.640 0.024 0.000 0.253 435 D C 0.462 176.772 176.300 0.018 0.000 1.161 435 D CA -0.097 53.913 54.000 0.017 0.000 0.876 435 D CB 1.726 42.540 40.800 0.023 0.000 1.160 435 D HN 0.414 8.780 8.370 -0.006 0.000 0.459 436 K N 5.644 126.057 120.400 0.021 0.000 2.486 436 K HA -0.086 4.243 4.320 0.015 0.000 0.194 436 K C 0.986 177.596 176.600 0.016 0.000 1.033 436 K CA 1.299 57.597 56.287 0.017 0.000 1.004 436 K CB -0.604 31.908 32.500 0.019 0.000 0.798 436 K HN 0.400 8.666 8.250 0.025 0.000 0.495 437 Q N -2.576 117.234 119.800 0.018 0.000 2.396 437 Q HA 0.090 4.438 4.340 0.014 0.000 0.209 437 Q C 1.037 177.046 176.000 0.016 0.000 0.906 437 Q CA 1.303 57.116 55.803 0.017 0.000 0.927 437 Q CB 0.526 29.275 28.738 0.019 0.000 1.069 437 Q HN 0.155 8.736 8.270 0.021 -0.298 0.523 438 T N -6.339 108.225 114.554 0.017 0.000 2.969 438 T HA 0.110 4.469 4.350 0.015 0.000 0.258 438 T C 0.601 175.308 174.700 0.013 0.000 0.962 438 T CA -0.720 61.390 62.100 0.016 0.000 0.903 438 T CB 2.056 70.937 68.868 0.021 0.000 1.177 438 T HN -0.627 7.755 8.240 0.018 -0.131 0.511 439 N N -2.373 116.333 118.700 0.010 0.000 2.778 439 N HA -0.434 4.376 4.740 0.004 -0.067 0.249 439 N C -1.096 174.417 175.510 0.005 0.000 1.069 439 N CA 1.628 54.681 53.050 0.005 0.000 0.831 439 N CB -1.551 36.938 38.487 0.003 0.000 1.142 439 N HN 0.068 8.455 8.380 0.012 0.000 0.573 440 L N -2.083 119.146 121.223 0.010 0.000 2.421 440 L HA 0.246 4.594 4.340 0.014 0.000 0.263 440 L C 0.138 177.010 176.870 0.002 0.000 1.122 440 L CA -1.038 53.810 54.840 0.013 0.000 0.804 440 L CB 1.411 43.485 42.059 0.024 0.000 1.150 440 L HN -0.784 7.390 8.230 0.013 0.064 0.457 441 S N -0.007 115.695 115.700 0.003 0.000 2.562 441 S HA 0.087 4.684 4.470 -0.052 -0.157 0.281 441 S C 1.183 175.767 174.600 -0.027 0.000 1.333 441 S CA -0.103 58.084 58.200 -0.023 0.000 1.052 441 S CB 0.943 64.143 63.200 -0.001 0.000 0.884 441 S HN 0.545 8.866 8.310 0.019 0.000 0.506 442 K N 3.292 123.624 120.400 -0.113 0.000 2.551 442 K HA -0.106 4.218 4.320 0.007 0.000 0.192 442 K C -0.032 176.595 176.600 0.044 0.000 1.027 442 K CA 1.324 57.548 56.287 -0.106 0.000 1.059 442 K CB -0.144 32.116 32.500 -0.399 0.000 0.831 442 K HN 0.478 8.619 8.250 -0.183 0.000 0.508 443 C N -6.827 112.502 119.300 0.049 0.000 4.358 443 C HA -0.312 4.308 4.460 0.099 -0.100 0.287 443 C C -1.327 173.804 174.990 0.236 0.000 1.414 443 C CA 0.971 60.072 59.018 0.138 0.000 1.949 443 C CB -2.377 25.468 27.740 0.175 0.000 1.274 443 C HN 0.408 8.527 8.230 0.004 0.113 0.793 444 F N -4.715 115.296 119.950 0.102 0.000 2.645 444 F HA 0.955 5.588 4.527 -0.027 -0.123 0.310 444 F C -2.117 173.776 175.800 0.155 0.000 1.102 444 F CA -2.437 55.596 58.000 0.055 0.000 0.952 444 F CB 3.639 42.659 39.000 0.034 0.000 1.326 444 F HN -0.677 7.494 8.300 -0.138 0.046 0.456 445 G N -2.013 106.955 108.800 0.281 0.000 2.721 445 G HA2 0.655 4.600 3.960 -0.064 0.000 0.296 445 G HA3 0.655 4.595 3.960 -0.113 -0.047 0.296 445 G C -3.530 171.454 174.900 0.140 0.000 1.383 445 G CA -0.652 44.501 45.100 0.088 0.000 0.788 445 G HN 0.634 8.926 8.290 0.176 0.104 0.500 446 F N -0.473 119.291 119.950 -0.310 0.000 2.588 446 F HA 1.021 5.317 4.527 -0.668 -0.170 0.310 446 F C -2.652 172.854 175.800 -0.490 0.000 1.082 446 F CA -1.950 55.737 58.000 -0.522 0.000 0.929 446 F CB 4.629 43.308 39.000 -0.535 0.000 1.254 446 F HN 0.646 8.696 8.300 -0.238 0.107 0.455 447 V N 3.724 122.780 119.914 -1.430 0.000 2.888 447 V HA 0.692 4.471 4.120 -0.865 -0.178 0.309 447 V C -2.202 173.167 176.094 -1.207 0.000 1.114 447 V CA -1.596 60.043 62.300 -1.101 0.000 0.940 447 V CB 4.807 36.121 31.823 -0.848 0.000 1.021 447 V HN 1.010 8.039 8.190 -1.765 0.102 0.426 448 S N 2.255 117.493 115.700 -0.770 0.000 2.546 448 S HA 0.785 5.281 4.470 -0.226 -0.161 0.274 448 S C -1.698 172.726 174.600 -0.292 0.000 1.121 448 S CA -1.962 56.010 58.200 -0.380 0.000 0.887 448 S CB 2.867 65.961 63.200 -0.177 0.000 1.094 448 S HN 0.690 8.606 8.310 -0.656 0.000 0.474 449 Y N 3.080 123.344 120.300 -0.060 0.000 2.621 449 Y HA 0.393 5.077 4.550 -0.008 -0.139 0.334 449 Y C 0.529 176.433 175.900 0.007 0.000 1.074 449 Y CA -0.568 57.527 58.100 -0.010 0.000 1.149 449 Y CB 3.323 41.793 38.460 0.018 0.000 1.302 449 Y HN 0.625 9.056 8.280 0.251 0.000 0.501 450 D N -0.083 120.431 120.400 0.190 0.000 2.310 450 D HA -0.202 4.489 4.640 0.085 0.000 0.212 450 D C -0.880 175.485 176.300 0.108 0.000 0.965 450 D CA 1.647 55.716 54.000 0.116 0.000 0.879 450 D CB 0.676 41.530 40.800 0.090 0.000 0.921 450 D HN 0.176 8.678 8.370 0.220 0.000 0.510 451 N N -3.791 114.987 118.700 0.130 0.000 2.331 451 N HA 0.312 5.090 4.740 0.064 0.000 0.280 451 N C -2.166 173.372 175.510 0.047 0.000 1.155 451 N CA -1.520 51.574 53.050 0.072 0.000 0.822 451 N CB 1.796 40.309 38.487 0.044 0.000 1.619 451 N HN -0.458 7.997 8.380 0.203 0.047 0.476 452 P HA -0.031 4.508 4.420 0.018 -0.108 0.221 452 P C 0.419 177.689 177.300 -0.051 0.000 1.150 452 P CA 2.119 65.221 63.100 0.003 0.000 0.800 452 P CB 0.367 32.078 31.700 0.017 0.000 0.787 453 V N -0.314 119.569 119.914 -0.052 0.000 2.453 453 V HA -0.175 3.906 4.120 -0.064 0.000 0.247 453 V C 2.106 178.118 176.094 -0.137 0.000 1.048 453 V CA 3.539 65.797 62.300 -0.070 0.000 1.049 453 V CB -1.036 30.766 31.823 -0.036 0.000 0.672 453 V HN 0.056 8.209 8.190 -0.024 0.023 0.457 454 S N 0.620 116.210 115.700 -0.183 0.000 2.399 454 S HA -0.192 4.265 4.470 -0.221 -0.120 0.231 454 S C 2.024 176.122 174.600 -0.837 0.000 1.022 454 S CA 3.633 61.614 58.200 -0.365 0.000 0.983 454 S CB -0.428 62.624 63.200 -0.247 0.000 0.803 454 S HN 0.043 8.285 8.310 -0.113 0.000 0.480 455 A N 1.130 123.515 122.820 -0.724 0.000 1.872 455 A HA -0.184 3.567 4.320 -0.948 0.000 0.214 455 A C 2.083 179.507 177.584 -0.267 0.000 1.187 455 A CA 2.966 54.669 52.037 -0.556 0.000 0.614 455 A CB -0.789 18.137 19.000 -0.123 0.000 0.826 455 A HN -0.674 7.129 8.150 -0.408 0.102 0.442 456 Q N -1.578 118.115 119.800 -0.178 0.000 2.170 456 Q HA -0.335 3.955 4.340 -0.083 0.000 0.203 456 Q C 2.478 178.380 176.000 -0.163 0.000 0.976 456 Q CA 2.766 58.498 55.803 -0.119 0.000 0.858 456 Q CB -0.264 28.429 28.738 -0.075 0.000 0.907 456 Q HN 0.179 8.245 8.270 -0.162 0.106 0.433 457 A N -1.705 120.995 122.820 -0.200 0.000 1.969 457 A HA -0.309 3.914 4.320 -0.162 0.000 0.218 457 A C 1.013 178.320 177.584 -0.461 0.000 1.169 457 A CA 2.890 54.801 52.037 -0.210 0.000 0.635 457 A CB -0.672 18.270 19.000 -0.097 0.000 0.810 457 A HN 0.135 8.161 8.150 -0.207 0.000 0.445 458 A N -1.209 121.277 122.820 -0.557 0.000 1.898 458 A HA -0.273 2.723 4.320 -2.207 0.000 0.214 458 A C 1.863 179.120 177.584 -0.545 0.000 1.183 458 A CA 2.798 54.272 52.037 -0.939 0.000 0.622 458 A CB -0.519 18.317 19.000 -0.273 0.000 0.824 458 A HN -0.513 7.261 8.150 -0.401 0.136 0.444 459 I N -1.407 119.030 120.570 -0.222 0.000 2.163 459 I HA -0.667 3.493 4.170 -0.017 0.000 0.243 459 I C 2.295 178.331 176.117 -0.134 0.000 1.085 459 I CA 4.291 65.536 61.300 -0.092 0.000 1.347 459 I CB -0.289 37.700 38.000 -0.018 0.000 1.044 459 I HN -0.209 7.891 8.210 -0.183 0.000 0.408 460 Q N -2.401 117.297 119.800 -0.170 0.000 2.436 460 Q HA -0.206 4.089 4.340 -0.075 0.000 0.209 460 Q C 1.259 177.164 176.000 -0.158 0.000 0.965 460 Q CA 2.505 58.231 55.803 -0.128 0.000 0.910 460 Q CB 0.088 28.763 28.738 -0.104 0.000 0.980 460 Q HN -0.014 8.144 8.270 -0.187 0.000 0.491 461 S N -1.986 113.525 115.700 -0.315 0.000 2.497 461 S HA 0.008 4.409 4.470 -0.115 0.000 0.221 461 S C 0.073 174.549 174.600 -0.206 0.000 1.037 461 S CA 2.458 60.481 58.200 -0.295 0.000 0.920 461 S CB 1.438 64.296 63.200 -0.570 0.000 0.800 461 S HN -0.550 7.313 8.310 -0.469 0.165 0.505 462 M N -3.577 115.854 119.600 -0.281 0.000 2.379 462 M HA 0.219 4.655 4.480 -0.074 0.000 0.265 462 M C -0.607 175.731 176.300 0.063 0.000 1.095 462 M CA -1.663 53.546 55.300 -0.152 0.000 1.075 462 M CB 1.348 33.731 32.600 -0.362 0.000 1.443 462 M HN -0.223 7.829 8.290 -0.396 0.000 0.519 463 N N 0.939 119.668 118.700 0.048 0.000 2.416 463 N HA -0.248 4.585 4.740 0.156 0.000 0.265 463 N C 1.072 176.645 175.510 0.105 0.000 1.195 463 N CA 1.873 54.985 53.050 0.104 0.000 0.943 463 N CB -0.109 38.425 38.487 0.077 0.000 1.115 463 N HN -0.467 7.898 8.380 -0.026 0.000 0.481 464 G N 5.084 113.964 108.800 0.135 0.000 2.176 464 G HA2 -0.362 3.646 3.960 0.080 0.000 0.232 464 G HA3 -0.362 3.640 3.960 0.069 0.000 0.232 464 G C -1.227 173.750 174.900 0.128 0.000 0.986 464 G CA -0.182 44.979 45.100 0.102 0.000 0.643 464 G HN 0.686 8.971 8.290 0.168 0.106 0.522 465 F N 2.468 122.433 119.950 0.024 0.000 2.571 465 F HA -0.087 4.447 4.527 0.012 0.000 0.384 465 F C -1.136 174.676 175.800 0.019 0.000 1.058 465 F CA 0.545 58.557 58.000 0.020 0.000 1.200 465 F CB 1.096 40.111 39.000 0.026 0.000 1.077 465 F HN -0.553 7.793 8.300 0.321 0.147 0.558 466 Q N 9.096 128.669 119.800 -0.379 0.000 2.304 466 Q HA 0.233 4.684 4.340 -0.102 -0.172 0.260 466 Q C -1.117 174.685 176.000 -0.329 0.000 0.965 466 Q CA 0.386 56.026 55.803 -0.270 0.000 0.898 466 Q CB 0.890 29.487 28.738 -0.235 0.000 1.196 466 Q HN 0.325 8.278 8.270 -0.528 0.000 0.402 467 I N 8.906 129.438 120.570 -0.064 0.000 2.583 467 I HA 0.269 4.437 4.170 -0.002 0.000 0.276 467 I C -1.542 174.583 176.117 0.014 0.000 1.089 467 I CA -1.115 60.202 61.300 0.028 0.000 1.103 467 I CB 0.739 38.842 38.000 0.172 0.000 1.209 467 I HN 0.909 9.106 8.210 -0.022 0.000 0.484 468 G N 6.611 115.410 108.800 -0.002 0.000 2.552 468 G HA2 -0.367 3.597 3.960 0.006 0.000 0.267 468 G HA3 -0.367 3.604 3.960 0.019 0.000 0.267 468 G C -0.133 174.759 174.900 -0.014 0.000 1.174 468 G CA 1.257 46.360 45.100 0.004 0.000 0.955 468 G HN 0.328 8.605 8.290 -0.021 0.000 0.546 469 M N 3.241 122.838 119.600 -0.004 0.000 2.431 469 M HA 0.083 4.552 4.480 -0.020 0.000 0.237 469 M C -0.741 175.548 176.300 -0.019 0.000 1.130 469 M CA 0.149 55.442 55.300 -0.012 0.000 1.002 469 M CB 0.326 32.924 32.600 -0.002 0.000 1.524 469 M HN 0.371 8.666 8.290 0.008 0.000 0.482 470 K N -1.156 119.233 120.400 -0.019 0.000 2.469 470 K HA 0.414 4.704 4.320 -0.050 0.000 0.268 470 K C -2.000 174.586 176.600 -0.023 0.000 1.027 470 K CA -1.617 54.651 56.287 -0.031 0.000 0.893 470 K CB 1.911 34.399 32.500 -0.020 0.000 1.460 470 K HN -0.763 7.412 8.250 -0.010 0.070 0.449 471 R N -0.714 119.762 120.500 -0.040 0.000 2.562 471 R HA 0.493 5.043 4.340 0.044 -0.183 0.298 471 R C -0.290 176.062 176.300 0.087 0.000 0.961 471 R CA -1.468 54.641 56.100 0.014 0.000 0.881 471 R CB 2.186 32.478 30.300 -0.013 0.000 1.159 471 R HN 0.121 8.329 8.270 -0.103 0.000 0.450 472 L N 2.787 124.135 121.223 0.209 0.000 2.467 472 L HA 0.044 4.762 4.340 0.367 -0.158 0.270 472 L C -0.560 176.497 176.870 0.311 0.000 1.205 472 L CA 0.120 55.140 54.840 0.300 0.000 0.828 472 L CB 0.780 43.015 42.059 0.294 0.000 1.101 472 L HN 0.529 8.792 8.230 0.232 0.106 0.479 473 K N 1.562 122.212 120.400 0.418 0.000 2.316 473 K HA 0.640 5.274 4.320 0.260 -0.157 0.251 473 K C -1.809 175.021 176.600 0.382 0.000 0.934 473 K CA -1.352 55.150 56.287 0.359 0.000 0.802 473 K CB 3.538 36.263 32.500 0.374 0.000 1.171 473 K HN 0.346 8.885 8.250 0.483 0.000 0.426 474 V N 4.590 124.685 119.914 0.303 0.000 2.686 474 V HA 0.781 5.293 4.120 0.354 -0.180 0.306 474 V C -0.844 175.402 176.094 0.254 0.000 1.065 474 V CA -1.801 60.678 62.300 0.298 0.000 0.894 474 V CB 2.631 34.609 31.823 0.258 0.000 1.004 474 V HN 0.707 9.449 8.190 0.232 -0.413 0.424 475 Q N 3.943 123.924 119.800 0.301 0.000 2.456 475 Q HA 0.381 4.826 4.340 0.175 0.000 0.284 475 Q C -1.429 174.731 176.000 0.267 0.000 1.061 475 Q CA -1.888 54.064 55.803 0.249 0.000 0.799 475 Q CB 4.794 33.681 28.738 0.248 0.000 1.445 475 Q HN 0.647 9.134 8.270 0.362 0.000 0.411 476 L N 0.898 122.243 121.223 0.204 0.000 2.473 476 L HA -0.030 4.607 4.340 0.223 -0.164 0.268 476 L C 0.617 177.673 176.870 0.310 0.000 1.215 476 L CA 0.116 55.088 54.840 0.220 0.000 0.823 476 L CB 0.357 42.503 42.059 0.145 0.000 1.099 476 L HN 0.310 8.633 8.230 0.156 0.000 0.483 477 K N 1.783 122.416 120.400 0.388 0.000 2.453 477 K HA -0.238 4.427 4.320 0.575 0.000 0.280 477 K C -0.222 176.491 176.600 0.188 0.000 1.045 477 K CA 0.686 57.232 56.287 0.432 0.000 1.059 477 K CB 0.313 33.115 32.500 0.503 0.000 0.901 477 K HN -0.271 8.183 8.250 0.340 0.000 0.475 478 R N 4.480 125.019 120.500 0.066 0.000 2.438 478 R HA 0.048 4.406 4.340 0.029 0.000 0.287 478 R C -0.764 175.537 176.300 0.003 0.000 1.077 478 R CA 0.649 56.752 56.100 0.004 0.000 1.034 478 R CB 0.637 30.899 30.300 -0.064 0.000 0.993 478 R HN 0.349 8.611 8.270 -0.014 0.000 0.459 479 S N 1.199 116.906 115.700 0.011 0.000 2.661 479 S HA 0.107 4.575 4.470 -0.005 0.000 0.268 479 S C -1.277 173.326 174.600 0.006 0.000 1.162 479 S CA -0.993 57.213 58.200 0.011 0.000 0.817 479 S CB 1.029 64.251 63.200 0.038 0.000 1.141 479 S HN 0.167 8.485 8.310 0.013 0.000 0.477 480 K N 0.652 121.055 120.400 0.005 0.000 2.276 480 K HA 0.082 4.401 4.320 -0.002 0.000 0.259 480 K C -0.687 175.919 176.600 0.010 0.000 1.001 480 K CA -0.074 56.215 56.287 0.003 0.000 0.927 480 K CB 0.512 33.013 32.500 0.001 0.000 0.969 480 K HN 0.022 8.276 8.250 0.007 0.000 0.490 481 N N 0.460 119.164 118.700 0.007 0.000 2.416 481 N HA 0.066 4.814 4.740 0.013 0.000 0.276 481 N C -1.428 174.086 175.510 0.007 0.000 1.261 481 N CA -0.427 52.629 53.050 0.010 0.000 0.790 481 N CB 1.777 40.270 38.487 0.010 0.000 1.554 481 N HN -0.017 8.365 8.380 0.003 0.000 0.481 482 D N -1.611 118.794 120.400 0.008 0.000 1.979 482 D HA 0.062 4.705 4.640 0.004 0.000 0.399 482 D C 0.787 177.091 176.300 0.007 0.000 1.016 482 D CA 1.221 55.224 54.000 0.006 0.000 0.928 482 D CB 0.764 41.567 40.800 0.006 0.000 1.739 482 D HN 0.323 8.699 8.370 0.010 0.000 0.537 483 S N -1.448 114.257 115.700 0.009 0.000 2.561 483 S HA -0.071 4.403 4.470 0.008 0.000 0.225 483 S C 0.318 174.923 174.600 0.008 0.000 0.977 483 S CA 0.720 58.925 58.200 0.009 0.000 0.926 483 S CB 0.372 63.579 63.200 0.011 0.000 0.769 483 S HN 0.090 8.406 8.310 0.010 0.000 0.533 484 K N 0.510 120.914 120.400 0.008 0.000 2.562 484 K HA 0.079 4.402 4.320 0.006 0.000 0.267 484 K C -1.077 175.526 176.600 0.006 0.000 0.938 484 K CA -0.225 56.067 56.287 0.007 0.000 0.840 484 K CB 1.725 34.230 32.500 0.009 0.000 1.390 484 K HN -0.782 7.400 8.250 0.008 0.074 0.428 485 S N 1.605 117.307 115.700 0.004 0.000 2.527 485 S HA 0.036 4.506 4.470 0.001 0.000 0.222 485 S C 0.066 174.667 174.600 0.001 0.000 0.985 485 S CA 0.871 59.072 58.200 0.002 0.000 0.921 485 S CB 0.125 63.325 63.200 0.000 0.000 0.772 485 S HN 0.410 8.722 8.310 0.004 0.000 0.529 486 G N 1.312 110.113 108.800 0.003 0.000 2.321 486 G HA2 0.060 4.021 3.960 0.002 0.000 0.296 486 G HA3 0.060 4.020 3.960 0.000 0.000 0.296 486 G C -2.456 172.448 174.900 0.006 0.000 1.287 486 G CA 0.164 45.265 45.100 0.003 0.000 0.846 486 G HN -0.596 7.648 8.290 0.005 0.049 0.508 487 P HA 0.129 4.558 4.420 0.015 0.000 0.236 487 P C -0.576 176.729 177.300 0.009 0.000 1.177 487 P CA 0.463 63.570 63.100 0.011 0.000 0.773 487 P CB 0.258 31.965 31.700 0.012 0.000 0.878 488 S N -3.551 112.152 115.700 0.005 0.000 2.981 488 S HA -0.220 4.251 4.470 0.002 0.000 0.274 488 S C -0.673 173.930 174.600 0.004 0.000 1.297 488 S CA 1.250 59.452 58.200 0.004 0.000 1.266 488 S CB -0.812 62.391 63.200 0.005 0.000 1.542 488 S HN 0.146 8.410 8.310 0.004 0.048 0.674 489 S N -2.669 113.033 115.700 0.004 0.000 2.567 489 S HA 0.557 5.028 4.470 0.002 0.000 0.270 489 S C -1.911 172.691 174.600 0.003 0.000 1.152 489 S CA -0.625 57.577 58.200 0.004 0.000 0.835 489 S CB 1.144 64.348 63.200 0.006 0.000 1.115 489 S HN -0.069 8.154 8.310 0.005 0.089 0.459 490 G N 0.000 108.801 108.800 0.002 0.000 5.446 490 G HA2 0.000 nan 3.960 nan 0.000 0.244 490 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 490 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 490 G HN 0.000 8.291 8.290 0.001 0.000 0.925