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 2fws_1_A DATA FIRST_RESID 371 DATA SEQUENCE VSKIFFEQGT YQCLENCGTV ALTIIRRGGD LTNTVFVDFR TEDGTANAGS DATA SEQUENCE DYEFTEGTVV FKPGETQKEI RVGIIDDDIF EEDENFLVHL SNVKVSSEAS DATA SEQUENCE EDGILEANHV SALACLGSPS TATVTIFDDD HAGIFTFEE 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 371 V HA 0.000 4.019 4.120 -0.169 0.000 0.244 371 V C 0.000 176.048 176.094 -0.077 0.000 1.182 371 V CA 0.000 62.226 62.300 -0.123 0.000 1.235 371 V CB 0.000 31.763 31.823 -0.099 0.000 1.184 372 S N 5.077 120.736 115.700 -0.068 0.000 2.668 372 S HA 0.634 5.285 4.470 -0.084 -0.231 0.277 372 S C -1.111 173.443 174.600 -0.076 0.000 1.170 372 S CA -0.566 57.575 58.200 -0.098 0.000 0.994 372 S CB 2.864 65.957 63.200 -0.178 0.000 1.051 372 S HN 0.709 8.886 8.310 -0.049 0.103 0.484 373 K N 6.967 127.356 120.400 -0.017 0.000 2.248 373 K HA 0.248 4.590 4.320 0.037 0.000 0.281 373 K C -1.820 174.788 176.600 0.013 0.000 1.054 373 K CA -0.862 55.469 56.287 0.074 0.000 0.903 373 K CB 1.235 33.853 32.500 0.197 0.000 1.077 373 K HN 0.833 8.971 8.250 0.002 0.113 0.474 374 I N 3.047 123.573 120.570 -0.074 0.000 2.396 374 I HA 0.446 4.417 4.170 -0.536 -0.123 0.292 374 I C -0.802 175.297 176.117 -0.029 0.000 0.999 374 I CA -2.283 58.856 61.300 -0.267 0.000 1.310 374 I CB -0.135 37.709 38.000 -0.261 0.000 1.404 374 I HN 0.427 8.622 8.210 -0.025 0.000 0.496 375 F N 1.217 121.052 119.950 -0.192 0.000 2.770 375 F HA 0.399 4.750 4.527 -0.293 0.000 0.313 375 F C -2.689 173.026 175.800 -0.141 0.000 1.154 375 F CA -1.702 56.191 58.000 -0.178 0.000 0.923 375 F CB 2.200 41.176 39.000 -0.041 0.000 1.301 375 F HN 0.558 8.466 8.300 -0.653 0.000 0.449 376 F N -0.624 119.507 119.950 0.302 0.000 2.429 376 F HA 0.185 4.931 4.527 0.153 -0.127 0.348 376 F C 0.602 176.581 175.800 0.300 0.000 1.109 376 F CA 0.739 58.884 58.000 0.242 0.000 1.232 376 F CB 0.536 39.696 39.000 0.265 0.000 1.157 376 F HN -0.003 8.490 8.300 0.321 0.000 0.564 377 E N 3.172 123.626 120.200 0.424 0.000 2.072 377 E HA -0.307 4.228 4.350 0.307 0.000 0.191 377 E C 0.497 177.226 176.600 0.216 0.000 0.985 377 E CA 2.083 58.659 56.400 0.294 0.000 0.801 377 E CB 0.689 30.517 29.700 0.213 0.000 0.750 377 E HN 0.672 9.188 8.360 0.433 0.103 0.452 378 Q N -2.372 117.525 119.800 0.161 0.000 2.297 378 Q HA 0.195 4.498 4.340 -0.061 0.000 0.269 378 Q C -0.015 175.985 176.000 -0.001 0.000 1.051 378 Q CA -1.031 54.693 55.803 -0.131 0.000 0.869 378 Q CB 2.126 30.425 28.738 -0.730 0.000 1.346 378 Q HN -0.706 7.793 8.270 0.382 0.000 0.457 379 G N -1.171 107.584 108.800 -0.074 0.000 2.833 379 G HA2 0.190 4.170 3.960 0.034 0.000 0.210 379 G HA3 0.190 4.148 3.960 -0.003 0.000 0.210 379 G C -1.315 173.532 174.900 -0.088 0.000 1.139 379 G CA 0.356 45.442 45.100 -0.023 0.000 0.771 379 G HN 0.284 8.496 8.290 -0.131 0.000 0.535 380 T N 0.223 114.671 114.554 -0.177 0.000 2.921 380 T HA 0.791 5.302 4.350 -0.089 -0.214 0.297 380 T C -1.648 172.878 174.700 -0.289 0.000 1.013 380 T CA -1.091 60.918 62.100 -0.153 0.000 0.990 380 T CB 2.697 71.498 68.868 -0.112 0.000 1.023 380 T HN -0.659 7.392 8.240 -0.262 0.032 0.447 381 Y N 4.442 124.649 120.300 -0.156 0.000 2.446 381 Y HA 0.299 4.803 4.550 -0.076 0.000 0.345 381 Y C -2.257 173.563 175.900 -0.133 0.000 0.984 381 Y CA -1.546 56.478 58.100 -0.126 0.000 1.058 381 Y CB 4.314 42.686 38.460 -0.146 0.000 1.220 381 Y HN 1.077 9.263 8.280 0.033 0.114 0.455 382 Q N 1.844 121.688 119.800 0.074 0.000 2.375 382 Q HA 0.984 5.531 4.340 -0.001 -0.208 0.271 382 Q C -1.004 175.059 176.000 0.104 0.000 1.074 382 Q CA -1.700 54.148 55.803 0.074 0.000 0.808 382 Q CB 4.037 32.872 28.738 0.161 0.000 1.327 382 Q HN 0.222 8.542 8.270 0.084 0.000 0.441 383 C N -1.355 118.006 119.300 0.102 0.000 3.239 383 C HA 0.304 4.821 4.460 0.095 0.000 0.317 383 C C -1.966 173.104 174.990 0.133 0.000 1.310 383 C CA -2.669 56.407 59.018 0.097 0.000 1.371 383 C CB 3.344 31.118 27.740 0.056 0.000 1.714 383 C HN 0.351 8.625 8.230 0.074 0.000 0.473 384 L N 1.266 122.555 121.223 0.110 0.000 2.439 384 L HA 0.130 4.779 4.340 0.177 -0.203 0.269 384 L C 1.870 178.798 176.870 0.097 0.000 1.179 384 L CA 0.468 55.377 54.840 0.113 0.000 0.828 384 L CB 0.833 42.928 42.059 0.060 0.000 1.106 384 L HN 0.342 8.619 8.230 0.079 0.000 0.467 385 E N 4.485 124.748 120.200 0.104 0.000 2.110 385 E HA -0.379 4.051 4.350 0.132 0.000 0.193 385 E C 0.905 177.547 176.600 0.071 0.000 0.988 385 E CA 3.470 59.931 56.400 0.103 0.000 0.804 385 E CB 0.211 29.969 29.700 0.097 0.000 0.745 385 E HN 0.559 8.902 8.360 0.117 0.087 0.458 386 N N -4.258 114.469 118.700 0.046 0.000 2.449 386 N HA -0.092 4.663 4.740 0.026 0.000 0.191 386 N C 0.474 176.000 175.510 0.027 0.000 1.161 386 N CA 1.417 54.483 53.050 0.027 0.000 0.863 386 N CB -1.034 37.458 38.487 0.008 0.000 0.980 386 N HN 0.126 8.523 8.380 0.044 0.010 0.458 387 C N 0.059 119.382 119.300 0.039 0.000 2.450 387 C HA -0.178 4.296 4.460 0.024 0.000 0.279 387 C C 1.410 176.418 174.990 0.030 0.000 1.335 387 C CA 2.378 61.416 59.018 0.033 0.000 1.749 387 C CB 0.946 28.711 27.740 0.042 0.000 1.963 387 C HN -0.279 7.765 8.230 0.052 0.217 0.501 388 G N 0.194 109.016 108.800 0.037 0.000 3.400 388 G HA2 -0.327 3.651 3.960 0.030 0.000 0.209 388 G HA3 -0.327 3.646 3.960 0.022 0.000 0.209 388 G C -2.317 172.605 174.900 0.036 0.000 1.411 388 G CA 0.751 45.869 45.100 0.031 0.000 0.917 388 G HN -0.136 8.164 8.290 0.048 0.019 0.570 389 T N 0.092 114.666 114.554 0.034 0.000 2.903 389 T HA 0.858 5.486 4.350 0.048 -0.250 0.299 389 T C -1.880 172.841 174.700 0.035 0.000 1.093 389 T CA -1.773 60.349 62.100 0.036 0.000 1.002 389 T CB 3.610 72.492 68.868 0.023 0.000 1.127 389 T HN -0.770 7.431 8.240 0.030 0.057 0.488 390 V N 2.760 122.695 119.914 0.036 0.000 2.398 390 V HA 0.266 4.400 4.120 0.023 0.000 0.286 390 V C -2.384 173.693 176.094 -0.028 0.000 1.026 390 V CA -2.571 59.736 62.300 0.012 0.000 0.868 390 V CB 2.975 34.797 31.823 -0.002 0.000 0.982 390 V HN 0.287 8.508 8.190 0.052 0.000 0.443 391 A N 8.523 131.326 122.820 -0.028 0.000 2.260 391 A HA 0.587 5.104 4.320 -0.073 -0.240 0.308 391 A C -1.149 176.347 177.584 -0.148 0.000 1.254 391 A CA -1.228 50.774 52.037 -0.058 0.000 0.874 391 A CB 0.715 19.711 19.000 -0.008 0.000 1.153 391 A HN 0.172 8.328 8.150 0.010 0.000 0.527 392 L N 4.031 125.079 121.223 -0.291 0.000 2.330 392 L HA 0.467 4.301 4.340 -0.844 0.000 0.271 392 L C -1.012 175.777 176.870 -0.135 0.000 1.013 392 L CA -1.249 53.251 54.840 -0.568 0.000 0.816 392 L CB 2.550 44.124 42.059 -0.807 0.000 1.287 392 L HN 0.843 8.840 8.230 -0.211 0.107 0.435 393 T N 3.918 118.524 114.554 0.086 0.000 2.812 393 T HA 0.599 5.147 4.350 0.011 -0.191 0.282 393 T C -0.888 173.900 174.700 0.147 0.000 0.990 393 T CA -0.004 62.160 62.100 0.107 0.000 0.960 393 T CB 1.804 70.751 68.868 0.132 0.000 0.948 393 T HN 0.424 8.834 8.240 0.283 0.000 0.438 394 I N 7.183 127.773 120.570 0.034 0.000 2.336 394 I HA 0.502 4.803 4.170 -0.034 -0.152 0.292 394 I C -1.400 174.655 176.117 -0.103 0.000 0.991 394 I CA -0.651 60.630 61.300 -0.032 0.000 1.227 394 I CB 1.449 39.441 38.000 -0.013 0.000 1.366 394 I HN 1.184 9.270 8.210 -0.014 0.116 0.466 395 I N 7.179 127.526 120.570 -0.371 0.000 2.428 395 I HA 0.336 4.342 4.170 -0.274 0.000 0.296 395 I C -1.615 173.932 176.117 -0.949 0.000 0.985 395 I CA -2.422 58.539 61.300 -0.565 0.000 1.260 395 I CB 0.969 38.631 38.000 -0.564 0.000 1.389 395 I HN 1.133 8.971 8.210 -0.446 0.105 0.484 396 R N 5.959 126.105 120.500 -0.590 0.000 2.476 396 R HA 0.914 5.135 4.340 -0.650 -0.271 0.305 396 R C -1.502 174.651 176.300 -0.245 0.000 0.965 396 R CA -1.725 54.060 56.100 -0.524 0.000 0.867 396 R CB 2.865 32.835 30.300 -0.551 0.000 1.176 396 R HN 0.144 8.200 8.270 -0.356 0.000 0.447 397 R N 3.873 124.331 120.500 -0.069 0.000 2.902 397 R HA 0.317 4.667 4.340 0.016 0.000 0.258 397 R C -1.017 175.297 176.300 0.024 0.000 1.071 397 R CA -1.393 54.747 56.100 0.067 0.000 1.024 397 R CB 3.304 33.751 30.300 0.246 0.000 1.184 397 R HN 0.517 8.764 8.270 -0.038 0.000 0.492 398 G N -2.955 105.856 108.800 0.019 0.000 2.456 398 G HA2 -0.202 3.761 3.960 0.005 0.000 0.208 398 G HA3 -0.202 3.920 3.960 -0.023 -0.176 0.208 398 G C -0.324 174.567 174.900 -0.014 0.000 1.004 398 G CA -0.375 44.722 45.100 -0.005 0.000 0.791 398 G HN 0.400 8.709 8.290 0.031 0.000 0.537 399 G N 1.598 110.394 108.800 -0.007 0.000 2.972 399 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.265 399 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.265 399 G C -1.279 173.612 174.900 -0.015 0.000 1.506 399 G CA -0.170 44.925 45.100 -0.009 0.000 1.016 399 G HN -0.184 8.108 8.290 0.003 0.000 0.563 400 D N 1.196 121.585 120.400 -0.019 0.000 2.879 400 D HA 0.382 5.010 4.640 -0.021 0.000 0.236 400 D C -1.585 174.700 176.300 -0.026 0.000 1.171 400 D CA -0.353 53.635 54.000 -0.020 0.000 0.868 400 D CB 2.185 42.977 40.800 -0.013 0.000 1.598 400 D HN 0.055 8.412 8.370 -0.020 0.000 0.497 401 L N 2.425 123.632 121.223 -0.027 0.000 2.737 401 L HA 0.385 4.710 4.340 -0.025 0.000 0.261 401 L C -0.794 176.066 176.870 -0.017 0.000 0.949 401 L CA 0.179 55.002 54.840 -0.029 0.000 0.952 401 L CB 2.129 44.159 42.059 -0.049 0.000 1.337 401 L HN 0.054 8.269 8.230 -0.024 0.000 0.430 402 T N -0.976 113.574 114.554 -0.006 0.000 3.060 402 T HA 0.045 4.397 4.350 0.003 0.000 0.249 402 T C -0.306 174.402 174.700 0.013 0.000 1.079 402 T CA -0.324 61.778 62.100 0.003 0.000 1.013 402 T CB 0.620 69.490 68.868 0.004 0.000 0.975 402 T HN 0.040 8.276 8.240 -0.007 0.000 0.518 403 N N 1.149 119.858 118.700 0.015 0.000 2.479 403 N HA 0.024 4.790 4.740 0.043 0.000 0.257 403 N C -0.655 174.885 175.510 0.050 0.000 1.232 403 N CA 0.817 53.889 53.050 0.037 0.000 0.920 403 N CB 0.631 39.140 38.487 0.036 0.000 1.105 403 N HN -0.542 7.796 8.380 0.005 0.045 0.444 404 T N 5.086 119.691 114.554 0.085 0.000 2.727 404 T HA 0.389 5.061 4.350 0.007 -0.318 0.295 404 T C -0.106 174.681 174.700 0.146 0.000 0.915 404 T CA 1.057 63.196 62.100 0.066 0.000 1.066 404 T CB -0.004 68.913 68.868 0.081 0.000 0.891 404 T HN -0.175 8.129 8.240 0.107 0.000 0.516 405 V N 7.246 127.208 119.914 0.080 0.000 2.427 405 V HA 0.109 4.391 4.120 0.271 0.000 0.286 405 V C -1.726 174.465 176.094 0.161 0.000 1.034 405 V CA -0.410 61.992 62.300 0.171 0.000 0.893 405 V CB 1.530 33.384 31.823 0.051 0.000 0.982 405 V HN 0.151 8.373 8.190 0.053 0.000 0.452 406 F N 6.499 126.546 119.950 0.163 0.000 2.467 406 F HA 0.871 5.755 4.527 0.189 -0.243 0.336 406 F C -0.938 174.959 175.800 0.163 0.000 1.123 406 F CA -1.982 56.115 58.000 0.162 0.000 0.964 406 F CB 2.775 41.836 39.000 0.102 0.000 1.136 406 F HN 0.932 9.547 8.300 0.525 0.000 0.447 407 V N 3.056 123.171 119.914 0.336 0.000 2.656 407 V HA 0.694 5.119 4.120 0.231 -0.167 0.307 407 V C -2.451 173.813 176.094 0.283 0.000 1.051 407 V CA -2.954 59.504 62.300 0.264 0.000 0.893 407 V CB 3.825 35.786 31.823 0.231 0.000 0.999 407 V HN 0.403 8.774 8.190 0.302 0.000 0.426 408 D N 8.287 128.842 120.400 0.259 0.000 2.163 408 D HA 0.601 5.567 4.640 0.339 -0.123 0.248 408 D C -1.486 175.019 176.300 0.342 0.000 1.035 408 D CA -0.952 53.214 54.000 0.277 0.000 0.872 408 D CB 3.176 44.074 40.800 0.163 0.000 1.183 408 D HN 0.376 8.873 8.370 0.212 0.000 0.445 409 F N 1.298 121.311 119.950 0.106 0.000 2.629 409 F HA 1.079 5.837 4.527 0.154 -0.139 0.316 409 F C -2.499 173.373 175.800 0.121 0.000 1.081 409 F CA -2.929 55.149 58.000 0.131 0.000 0.954 409 F CB 4.076 43.161 39.000 0.142 0.000 1.337 409 F HN 0.687 9.166 8.300 0.298 0.000 0.474 410 R N -1.185 119.349 120.500 0.057 0.000 2.690 410 R HA 0.610 4.935 4.340 -0.236 -0.126 0.269 410 R C -1.765 174.592 176.300 0.095 0.000 1.037 410 R CA -0.601 55.467 56.100 -0.053 0.000 0.877 410 R CB 4.687 34.961 30.300 -0.043 0.000 1.255 410 R HN -0.077 8.366 8.270 0.288 0.000 0.467 411 T N 0.146 114.718 114.554 0.030 0.000 2.928 411 T HA 0.514 5.019 4.350 0.075 -0.110 0.284 411 T C -0.567 174.154 174.700 0.037 0.000 1.008 411 T CA -1.312 60.774 62.100 -0.022 0.000 1.057 411 T CB 1.406 70.010 68.868 -0.440 0.000 1.018 411 T HN 0.141 8.388 8.240 0.011 0.000 0.493 412 E N 2.773 123.034 120.200 0.101 0.000 2.179 412 E HA 0.207 4.648 4.350 0.151 0.000 0.275 412 E C 0.454 177.158 176.600 0.174 0.000 0.945 412 E CA -1.720 54.782 56.400 0.171 0.000 0.792 412 E CB 2.818 32.694 29.700 0.293 0.000 1.125 412 E HN 0.743 9.064 8.360 0.116 0.108 0.397 413 D N 7.026 127.520 120.400 0.157 0.000 2.158 413 D HA -0.334 4.424 4.640 0.196 0.000 0.197 413 D C 1.141 177.575 176.300 0.224 0.000 0.995 413 D CA 4.070 58.176 54.000 0.176 0.000 0.846 413 D CB 0.184 41.054 40.800 0.117 0.000 0.941 413 D HN 0.518 8.967 8.370 0.133 0.000 0.456 414 G N -1.768 107.148 108.800 0.193 0.000 3.434 414 G HA2 -0.445 3.609 3.960 0.157 0.000 0.343 414 G HA3 -0.445 3.634 3.960 0.198 0.000 0.343 414 G C 0.486 175.468 174.900 0.137 0.000 1.240 414 G CA 1.979 47.184 45.100 0.174 0.000 0.996 414 G HN -0.043 8.324 8.290 0.179 0.030 0.650 415 T N 4.511 119.158 114.554 0.155 0.000 3.200 415 T HA 0.293 4.692 4.350 0.083 0.000 0.284 415 T C -1.286 173.489 174.700 0.126 0.000 1.009 415 T CA -1.037 61.131 62.100 0.113 0.000 0.907 415 T CB 0.718 69.641 68.868 0.091 0.000 1.120 415 T HN 0.091 8.456 8.240 0.209 0.000 0.534 416 A N 0.499 123.415 122.820 0.161 0.000 2.733 416 A HA 0.300 4.648 4.320 0.046 0.000 0.299 416 A C -2.541 175.089 177.584 0.077 0.000 1.252 416 A CA -0.797 51.303 52.037 0.105 0.000 0.677 416 A CB 2.057 21.154 19.000 0.161 0.000 1.361 416 A HN -0.245 7.828 8.150 0.190 0.191 0.528 417 N N -1.061 117.629 118.700 -0.016 0.000 2.352 417 N HA 0.284 5.303 4.740 0.062 -0.242 0.291 417 N C -1.632 173.875 175.510 -0.006 0.000 1.040 417 N CA -0.449 52.605 53.050 0.006 0.000 0.864 417 N CB 4.590 43.072 38.487 -0.010 0.000 1.440 417 N HN 0.002 8.570 8.380 -0.149 -0.277 0.483 418 A N 3.916 126.785 122.820 0.083 0.000 2.354 418 A HA 0.583 5.171 4.320 0.086 -0.217 0.281 418 A C 0.629 178.309 177.584 0.161 0.000 1.174 418 A CA -0.270 51.835 52.037 0.114 0.000 0.828 418 A CB -0.040 19.050 19.000 0.150 0.000 1.099 418 A HN 0.604 9.230 8.150 0.097 -0.418 0.516 419 G N 4.153 112.985 108.800 0.053 0.000 2.195 419 G HA2 -0.296 3.605 3.960 -0.099 0.000 0.224 419 G HA3 -0.296 3.795 3.960 0.217 0.000 0.224 419 G C -0.647 174.248 174.900 -0.008 0.000 0.990 419 G CA 0.582 45.713 45.100 0.051 0.000 0.639 419 G HN 0.832 8.981 8.290 -0.038 0.118 0.514 420 S N -0.340 115.330 115.700 -0.049 0.000 3.186 420 S HA 0.126 4.566 4.470 -0.049 0.000 0.253 420 S C 0.582 175.095 174.600 -0.145 0.000 1.071 420 S CA 0.797 58.953 58.200 -0.073 0.000 0.796 420 S CB 2.085 65.253 63.200 -0.054 0.000 0.818 420 S HN -0.525 7.672 8.310 -0.058 0.079 0.498 421 D N 0.389 120.618 120.400 -0.285 0.000 2.214 421 D HA 0.122 4.728 4.640 -0.326 -0.162 0.217 421 D C -0.515 175.520 176.300 -0.441 0.000 0.973 421 D CA 3.153 56.838 54.000 -0.525 0.000 0.880 421 D CB 2.301 42.440 40.800 -1.102 0.000 1.031 421 D HN 0.088 8.183 8.370 -0.276 0.109 0.468 422 Y N -5.996 114.297 120.300 -0.012 0.000 2.644 422 Y HA 0.629 5.256 4.550 -0.048 -0.106 0.338 422 Y C -1.836 173.945 175.900 -0.199 0.000 1.119 422 Y CA -3.477 54.589 58.100 -0.057 0.000 1.060 422 Y CB 1.451 39.953 38.460 0.070 0.000 1.294 422 Y HN -0.750 7.239 8.280 -0.486 0.000 0.472 423 E N 0.751 120.912 120.200 -0.065 0.000 2.409 423 E HA -0.006 4.036 4.350 -0.513 0.000 0.257 423 E C 0.795 177.175 176.600 -0.367 0.000 1.150 423 E CA -0.804 55.382 56.400 -0.355 0.000 0.942 423 E CB 1.644 31.143 29.700 -0.335 0.000 0.979 423 E HN 0.569 8.835 8.360 0.020 0.106 0.447 424 F N -2.114 117.751 119.950 -0.142 0.000 2.714 424 F HA 0.565 4.929 4.527 -0.271 0.000 0.294 424 F C 0.744 176.425 175.800 -0.198 0.000 1.120 424 F CA -1.180 56.706 58.000 -0.189 0.000 1.398 424 F CB 0.457 39.376 39.000 -0.135 0.000 1.120 424 F HN 0.295 7.672 8.300 -1.539 0.000 0.589 425 T N 2.144 116.661 114.554 -0.061 0.000 3.398 425 T HA -0.513 3.918 4.350 -0.036 -0.102 0.408 425 T C -1.336 173.215 174.700 -0.248 0.000 0.769 425 T CA 0.286 62.357 62.100 -0.048 0.000 2.018 425 T CB -1.010 67.879 68.868 0.034 0.000 1.703 425 T HN -0.395 7.702 8.240 -0.398 -0.096 0.639 426 E N -0.313 119.859 120.200 -0.048 0.000 2.217 426 E HA 0.142 4.307 4.350 -0.620 -0.188 0.279 426 E C -1.042 175.355 176.600 -0.337 0.000 1.068 426 E CA -0.976 55.240 56.400 -0.307 0.000 0.882 426 E CB 0.557 30.154 29.700 -0.172 0.000 1.039 426 E HN -0.394 8.194 8.360 0.380 0.000 0.418 427 G N 3.750 112.195 108.800 -0.593 0.000 2.634 427 G HA2 0.218 4.138 3.960 -0.068 0.000 0.309 427 G HA3 0.218 4.143 3.960 -0.059 0.000 0.309 427 G C -2.690 172.241 174.900 0.051 0.000 1.299 427 G CA 0.064 45.054 45.100 -0.184 0.000 0.798 427 G HN -0.029 7.633 8.290 -1.046 0.000 0.490 428 T N 0.914 115.630 114.554 0.271 0.000 2.861 428 T HA 0.447 5.152 4.350 0.399 -0.115 0.287 428 T C -0.698 174.174 174.700 0.287 0.000 1.003 428 T CA -0.364 61.939 62.100 0.338 0.000 0.977 428 T CB 2.829 71.870 68.868 0.289 0.000 0.996 428 T HN -0.057 8.322 8.240 0.233 0.000 0.448 429 V N 6.564 126.582 119.914 0.174 0.000 2.364 429 V HA 0.045 4.057 4.120 -0.179 0.000 0.272 429 V C -1.645 174.266 176.094 -0.304 0.000 1.036 429 V CA -0.590 61.611 62.300 -0.164 0.000 0.880 429 V CB 0.836 32.436 31.823 -0.371 0.000 0.991 429 V HN 1.133 9.365 8.190 0.256 0.111 0.460 430 V N 8.041 127.689 119.914 -0.444 0.000 2.353 430 V HA 0.076 3.549 4.120 -1.079 0.000 0.264 430 V C -0.354 175.379 176.094 -0.601 0.000 1.049 430 V CA -0.917 60.973 62.300 -0.684 0.000 0.896 430 V CB -0.814 30.700 31.823 -0.516 0.000 1.025 430 V HN 0.522 8.499 8.190 -0.354 0.000 0.475 431 F N 9.884 129.582 119.950 -0.420 0.000 2.406 431 F HA 0.049 4.447 4.527 -0.214 0.000 0.358 431 F C -1.012 174.652 175.800 -0.227 0.000 1.161 431 F CA -0.519 57.326 58.000 -0.258 0.000 1.185 431 F CB -1.077 37.808 39.000 -0.192 0.000 1.421 431 F HN 1.126 9.160 8.300 -0.272 0.102 0.576 432 K N 3.206 123.563 120.400 -0.071 0.000 2.155 432 K HA 0.321 4.608 4.320 -0.054 0.000 0.237 432 K C -1.804 174.795 176.600 -0.002 0.000 1.040 432 K CA -2.233 54.023 56.287 -0.051 0.000 0.912 432 K CB -0.049 32.407 32.500 -0.073 0.000 1.137 432 K HN -0.482 7.689 8.250 -0.132 0.000 0.498 433 P HA -0.270 4.154 4.420 0.006 0.000 0.265 433 P C 0.291 177.591 177.300 -0.001 0.000 1.222 433 P CA 1.200 64.301 63.100 0.002 0.000 0.767 433 P CB -0.560 31.141 31.700 0.002 0.000 0.801 434 G N 5.197 113.999 108.800 0.004 0.000 2.218 434 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 434 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.216 434 G C -0.157 174.747 174.900 0.007 0.000 0.994 434 G CA -0.088 45.012 45.100 0.000 0.000 0.637 434 G HN 0.335 8.630 8.290 0.008 0.000 0.505 435 E N 3.125 123.340 120.200 0.025 0.000 2.232 435 E HA 0.304 4.664 4.350 0.017 0.000 0.296 435 E C -0.284 176.403 176.600 0.146 0.000 1.372 435 E CA -2.316 54.119 56.400 0.058 0.000 1.527 435 E CB -2.482 27.229 29.700 0.018 0.000 1.424 435 E HN -0.176 8.026 8.360 0.027 0.174 0.485 436 T N 2.251 116.840 114.554 0.059 0.000 2.962 436 T HA -0.286 4.058 4.350 -0.010 0.000 0.270 436 T C -0.940 173.776 174.700 0.026 0.000 1.088 436 T CA 3.798 65.909 62.100 0.018 0.000 1.127 436 T CB 0.393 69.258 68.868 -0.006 0.000 0.883 436 T HN -0.170 8.011 8.240 0.029 0.076 0.493 437 Q N -3.799 116.040 119.800 0.065 0.000 2.389 437 Q HA 0.862 5.422 4.340 0.057 -0.186 0.277 437 Q C -1.879 174.145 176.000 0.040 0.000 1.082 437 Q CA -1.362 54.474 55.803 0.056 0.000 0.810 437 Q CB 4.889 33.629 28.738 0.004 0.000 1.374 437 Q HN -0.469 7.792 8.270 0.052 0.040 0.422 438 K N -0.579 119.818 120.400 -0.004 0.000 2.435 438 K HA 0.496 4.698 4.320 -0.196 0.000 0.251 438 K C -2.088 174.414 176.600 -0.162 0.000 0.954 438 K CA -2.234 53.928 56.287 -0.208 0.000 0.820 438 K CB 4.709 36.836 32.500 -0.621 0.000 1.292 438 K HN 0.767 8.942 8.250 0.058 0.110 0.436 439 E N 2.202 122.294 120.200 -0.180 0.000 2.210 439 E HA 0.787 5.283 4.350 -0.115 -0.215 0.266 439 E C -0.732 175.757 176.600 -0.184 0.000 0.883 439 E CA -1.821 54.496 56.400 -0.138 0.000 0.761 439 E CB 2.711 32.362 29.700 -0.082 0.000 1.156 439 E HN 0.292 8.528 8.360 -0.208 0.000 0.412 440 I N -0.690 119.763 120.570 -0.196 0.000 2.740 440 I HA 0.448 4.520 4.170 -0.164 0.000 0.303 440 I C -2.215 173.853 176.117 -0.082 0.000 1.044 440 I CA -1.783 59.396 61.300 -0.202 0.000 1.064 440 I CB 3.168 40.888 38.000 -0.467 0.000 1.249 440 I HN 0.861 8.966 8.210 -0.174 0.000 0.433 441 R N 2.631 123.137 120.500 0.011 0.000 2.575 441 R HA 0.996 5.648 4.340 -0.002 -0.313 0.293 441 R C -0.759 175.592 176.300 0.084 0.000 0.983 441 R CA -1.598 54.519 56.100 0.029 0.000 0.887 441 R CB 3.355 33.664 30.300 0.014 0.000 1.184 441 R HN 0.316 8.622 8.270 0.060 0.000 0.445 442 V N 4.450 124.412 119.914 0.079 0.000 2.398 442 V HA 0.149 4.305 4.120 0.061 0.000 0.286 442 V C -0.615 175.511 176.094 0.053 0.000 1.026 442 V CA -1.993 60.355 62.300 0.081 0.000 0.868 442 V CB 1.388 33.311 31.823 0.166 0.000 0.982 442 V HN 0.440 8.665 8.190 0.058 0.000 0.443 443 G N 6.223 115.024 108.800 0.002 0.000 2.406 443 G HA2 0.277 4.428 3.960 0.020 0.000 0.251 443 G HA3 0.277 4.367 3.960 -0.037 -0.153 0.251 443 G C -1.349 173.579 174.900 0.046 0.000 1.271 443 G CA -0.579 44.522 45.100 0.002 0.000 0.859 443 G HN 0.394 8.778 8.290 -0.037 -0.116 0.540 444 I N 5.105 125.723 120.570 0.080 0.000 2.353 444 I HA 0.327 4.643 4.170 0.245 0.000 0.293 444 I C -0.243 175.922 176.117 0.080 0.000 0.992 444 I CA -2.060 59.328 61.300 0.148 0.000 1.268 444 I CB 0.347 38.444 38.000 0.161 0.000 1.387 444 I HN 0.496 8.637 8.210 0.059 0.105 0.478 445 I N 6.280 126.892 120.570 0.070 0.000 2.577 445 I HA 0.006 4.172 4.170 -0.007 0.000 0.300 445 I C -0.165 175.956 176.117 0.007 0.000 0.990 445 I CA -0.905 60.397 61.300 0.003 0.000 1.283 445 I CB 1.666 39.640 38.000 -0.044 0.000 1.411 445 I HN -0.146 8.140 8.210 0.126 0.000 0.515 446 D N 3.946 124.344 120.400 -0.003 0.000 2.470 446 D HA -0.006 4.641 4.640 0.013 0.000 0.226 446 D C -1.306 174.990 176.300 -0.006 0.000 1.196 446 D CA 0.609 54.610 54.000 0.002 0.000 0.979 446 D CB -0.773 40.027 40.800 0.001 0.000 1.059 446 D HN 0.171 8.534 8.370 -0.010 0.000 0.515 447 D N 1.943 122.338 120.400 -0.009 0.000 2.391 447 D HA 0.016 4.653 4.640 -0.005 0.000 0.245 447 D C -1.344 174.965 176.300 0.016 0.000 1.069 447 D CA -0.932 53.062 54.000 -0.011 0.000 0.831 447 D CB 2.265 43.035 40.800 -0.050 0.000 1.204 447 D HN -0.409 7.934 8.370 -0.003 0.025 0.503 448 D N 4.115 124.537 120.400 0.035 0.000 2.404 448 D HA 0.212 5.086 4.640 0.073 -0.191 0.267 448 D C -1.463 174.895 176.300 0.096 0.000 1.194 448 D CA -0.902 53.142 54.000 0.073 0.000 0.910 448 D CB 0.235 41.076 40.800 0.069 0.000 1.090 448 D HN 0.097 8.485 8.370 0.030 0.000 0.511 449 I N 2.130 122.761 120.570 0.101 0.000 2.797 449 I HA 0.142 4.370 4.170 0.097 0.000 0.307 449 I C -0.048 176.145 176.117 0.127 0.000 1.033 449 I CA -2.347 59.016 61.300 0.104 0.000 1.071 449 I CB 2.657 40.711 38.000 0.091 0.000 1.255 449 I HN -0.494 7.982 8.210 0.101 -0.204 0.445 450 F N 3.215 123.117 119.950 -0.081 0.000 2.571 450 F HA -0.098 4.475 4.527 0.076 0.000 0.390 450 F C 0.409 176.262 175.800 0.089 0.000 1.043 450 F CA 0.899 58.886 58.000 -0.021 0.000 1.164 450 F CB -0.395 38.545 39.000 -0.100 0.000 1.049 450 F HN 0.364 8.953 8.300 0.483 0.000 0.552 451 E N 4.291 124.635 120.200 0.242 0.000 2.182 451 E HA 0.236 4.682 4.350 0.159 0.000 0.258 451 E C -1.757 174.931 176.600 0.147 0.000 0.879 451 E CA -0.923 55.578 56.400 0.168 0.000 0.754 451 E CB 1.868 31.647 29.700 0.132 0.000 1.162 451 E HN 0.089 8.601 8.360 0.253 0.000 0.419 452 E N 5.606 125.893 120.200 0.146 0.000 2.145 452 E HA 0.129 4.548 4.350 0.114 0.000 0.262 452 E C -0.847 175.819 176.600 0.110 0.000 0.883 452 E CA -0.830 55.654 56.400 0.141 0.000 0.748 452 E CB 1.075 30.900 29.700 0.208 0.000 1.140 452 E HN 0.415 8.864 8.360 0.148 0.000 0.417 453 D N 0.526 120.937 120.400 0.018 0.000 2.792 453 D HA -0.451 4.046 4.640 -0.237 0.000 0.231 453 D C -0.697 175.591 176.300 -0.019 0.000 1.160 453 D CA 0.994 54.963 54.000 -0.052 0.000 0.697 453 D CB -0.856 39.990 40.800 0.077 0.000 1.070 453 D HN 0.493 8.850 8.370 -0.023 0.000 0.426 454 E N -1.679 118.535 120.200 0.022 0.000 2.383 454 E HA -0.309 4.124 4.350 0.138 0.000 0.257 454 E C -1.599 175.070 176.600 0.116 0.000 1.079 454 E CA 1.286 57.762 56.400 0.127 0.000 0.934 454 E CB 0.332 30.141 29.700 0.180 0.000 0.978 454 E HN -0.066 8.260 8.360 0.013 0.042 0.462 455 N N 2.408 121.173 118.700 0.107 0.000 2.571 455 N HA 0.879 5.556 4.740 -0.307 -0.121 0.273 455 N C -1.198 174.329 175.510 0.028 0.000 1.340 455 N CA -1.606 51.381 53.050 -0.106 0.000 0.789 455 N CB 3.768 42.154 38.487 -0.170 0.000 1.514 455 N HN -0.543 7.932 8.380 0.158 0.000 0.499 456 F N -5.191 114.666 119.950 -0.155 0.000 2.706 456 F HA 0.467 5.003 4.527 0.015 0.000 0.328 456 F C -2.786 172.937 175.800 -0.128 0.000 1.123 456 F CA -1.346 56.601 58.000 -0.089 0.000 0.978 456 F CB 2.275 41.213 39.000 -0.103 0.000 1.404 456 F HN 0.515 8.301 8.300 -0.857 0.000 0.497 457 L N -2.322 119.039 121.223 0.231 0.000 2.365 457 L HA 0.459 4.838 4.340 -0.143 -0.125 0.273 457 L C -1.049 175.770 176.870 -0.084 0.000 1.000 457 L CA -1.250 53.555 54.840 -0.058 0.000 0.819 457 L CB 2.489 44.463 42.059 -0.142 0.000 1.284 457 L HN -0.234 8.200 8.230 0.340 0.000 0.418 458 V N 2.119 121.918 119.914 -0.192 0.000 2.370 458 V HA 0.325 4.614 4.120 0.065 -0.129 0.283 458 V C -0.769 175.278 176.094 -0.079 0.000 1.023 458 V CA -0.902 61.371 62.300 -0.044 0.000 0.857 458 V CB 1.122 32.984 31.823 0.065 0.000 0.985 458 V HN 0.439 8.350 8.190 -0.274 0.114 0.443 459 H N 7.018 126.287 119.070 0.333 0.000 2.573 459 H HA 0.493 5.464 4.556 0.404 -0.173 0.351 459 H C -1.116 174.427 175.328 0.359 0.000 1.163 459 H CA -2.157 54.094 56.048 0.338 0.000 1.205 459 H CB 3.535 33.423 29.762 0.211 0.000 1.605 459 H HN -0.124 8.278 8.280 0.203 0.000 0.525 460 L N 1.401 122.879 121.223 0.425 0.000 2.346 460 L HA 0.606 5.280 4.340 0.322 -0.140 0.274 460 L C -0.840 176.155 176.870 0.207 0.000 1.007 460 L CA -0.982 54.024 54.840 0.277 0.000 0.818 460 L CB 2.246 44.374 42.059 0.114 0.000 1.284 460 L HN 0.267 8.759 8.230 0.438 0.000 0.424 461 S N 0.078 115.886 115.700 0.180 0.000 2.752 461 S HA 0.225 4.761 4.470 0.110 0.000 0.284 461 S C -2.060 172.612 174.600 0.121 0.000 1.189 461 S CA -1.680 56.597 58.200 0.129 0.000 0.835 461 S CB 2.989 66.256 63.200 0.112 0.000 1.192 461 S HN 0.804 9.236 8.310 0.204 0.000 0.506 462 N N -1.400 117.353 118.700 0.089 0.000 2.527 462 N HA -0.348 4.428 4.740 0.060 0.000 0.293 462 N C -2.219 173.357 175.510 0.109 0.000 1.283 462 N CA 0.525 53.624 53.050 0.082 0.000 0.702 462 N CB -0.093 38.440 38.487 0.076 0.000 0.937 462 N HN 0.214 8.637 8.380 0.072 0.000 0.536 463 V N 1.670 121.641 119.914 0.094 0.000 2.394 463 V HA 0.560 5.001 4.120 0.160 -0.225 0.282 463 V C -0.130 176.029 176.094 0.109 0.000 1.031 463 V CA -0.747 61.624 62.300 0.119 0.000 0.881 463 V CB 1.124 33.006 31.823 0.098 0.000 0.982 463 V HN -0.062 8.171 8.190 0.071 0.000 0.451 464 K N 8.281 128.772 120.400 0.151 0.000 2.422 464 K HA 0.356 4.721 4.320 0.075 0.000 0.251 464 K C -2.698 174.017 176.600 0.190 0.000 0.933 464 K CA -1.621 54.730 56.287 0.106 0.000 0.798 464 K CB 3.665 36.172 32.500 0.012 0.000 1.238 464 K HN 0.858 9.242 8.250 0.222 0.000 0.428 465 V N 5.192 125.193 119.914 0.146 0.000 2.540 465 V HA 0.317 4.726 4.120 0.302 -0.108 0.302 465 V C -1.500 174.687 176.094 0.156 0.000 1.035 465 V CA -1.446 60.973 62.300 0.197 0.000 0.873 465 V CB 2.401 34.316 31.823 0.153 0.000 0.992 465 V HN 0.421 8.666 8.190 0.091 0.000 0.428 466 S N 5.582 121.426 115.700 0.239 0.000 2.404 466 S HA 0.296 4.822 4.470 0.093 0.000 0.309 466 S C -0.814 173.864 174.600 0.130 0.000 1.076 466 S CA -0.450 57.857 58.200 0.178 0.000 1.095 466 S CB 0.225 63.617 63.200 0.320 0.000 0.972 466 S HN 0.537 9.065 8.310 0.364 0.000 0.484 467 S N 6.126 121.875 115.700 0.082 0.000 3.056 467 S HA 0.153 4.660 4.470 0.062 0.000 0.255 467 S C -0.181 174.446 174.600 0.045 0.000 1.079 467 S CA -0.034 58.202 58.200 0.060 0.000 0.810 467 S CB 0.961 64.191 63.200 0.049 0.000 0.810 467 S HN 0.271 8.622 8.310 0.068 0.000 0.477 468 E N 1.911 122.134 120.200 0.038 0.000 2.342 468 E HA 0.075 4.440 4.350 0.025 0.000 0.257 468 E C -0.471 176.146 176.600 0.027 0.000 1.150 468 E CA -0.568 55.848 56.400 0.027 0.000 0.926 468 E CB 1.762 31.474 29.700 0.020 0.000 1.074 468 E HN -0.725 7.848 8.360 0.040 -0.189 0.449 469 A N 0.687 123.519 122.820 0.020 0.000 2.235 469 A HA 0.045 4.381 4.320 0.028 0.000 0.208 469 A C -0.290 177.298 177.584 0.007 0.000 1.172 469 A CA 0.923 52.972 52.037 0.019 0.000 0.786 469 A CB 0.127 19.137 19.000 0.016 0.000 0.804 469 A HN 0.170 8.330 8.150 0.017 0.000 0.479 470 S N -2.893 112.808 115.700 0.001 0.000 2.617 470 S HA 0.046 4.507 4.470 -0.015 0.000 0.283 470 S C 0.963 175.544 174.600 -0.031 0.000 1.189 470 S CA -1.687 56.505 58.200 -0.013 0.000 1.036 470 S CB 1.812 65.006 63.200 -0.009 0.000 1.014 470 S HN -0.586 7.627 8.310 0.007 0.101 0.522 471 E N 3.925 124.091 120.200 -0.055 0.000 2.150 471 E HA -0.233 4.032 4.350 -0.140 0.000 0.193 471 E C -0.071 176.476 176.600 -0.088 0.000 0.985 471 E CA 1.510 57.847 56.400 -0.106 0.000 0.814 471 E CB 0.059 29.685 29.700 -0.123 0.000 0.752 471 E HN 0.408 8.740 8.360 -0.047 0.000 0.466 472 D N 1.392 121.761 120.400 -0.051 0.000 2.468 472 D HA 0.046 4.662 4.640 -0.040 0.000 0.218 472 D C -0.552 175.741 176.300 -0.012 0.000 1.155 472 D CA -0.806 53.174 54.000 -0.033 0.000 0.924 472 D CB 0.055 40.840 40.800 -0.025 0.000 1.029 472 D HN -0.576 7.749 8.370 -0.043 0.020 0.515 473 G N 2.398 111.197 108.800 -0.002 0.000 2.396 473 G HA2 0.081 4.129 3.960 0.020 0.000 0.292 473 G HA3 0.081 4.206 3.960 0.037 -0.143 0.292 473 G C -0.222 174.694 174.900 0.027 0.000 1.106 473 G CA -0.501 44.612 45.100 0.022 0.000 1.055 473 G HN -0.262 8.022 8.290 -0.010 0.000 0.424 474 I N 6.770 127.353 120.570 0.023 0.000 2.593 474 I HA -0.424 3.754 4.170 0.014 0.000 0.304 474 I C -0.414 175.724 176.117 0.035 0.000 1.176 474 I CA 0.550 61.862 61.300 0.021 0.000 1.533 474 I CB -1.329 36.679 38.000 0.014 0.000 1.492 474 I HN 0.123 8.345 8.210 0.019 0.000 0.704 475 L N -0.315 120.931 121.223 0.039 0.000 4.179 475 L HA -0.350 4.006 4.340 0.026 0.000 0.418 475 L C -0.517 176.431 176.870 0.130 0.000 1.168 475 L CA 0.320 55.191 54.840 0.052 0.000 0.972 475 L CB -2.869 39.206 42.059 0.027 0.000 2.005 475 L HN 0.102 8.319 8.230 0.029 0.030 0.935 476 E N -0.816 119.461 120.200 0.128 0.000 2.414 476 E HA -0.176 4.231 4.350 0.095 0.000 0.263 476 E C 0.859 177.572 176.600 0.188 0.000 1.000 476 E CA 0.357 56.831 56.400 0.123 0.000 0.914 476 E CB 0.488 30.233 29.700 0.075 0.000 0.948 476 E HN -0.866 7.511 8.360 0.096 0.041 0.444 477 A N 5.029 127.881 122.820 0.054 0.000 2.236 477 A HA -0.092 4.027 4.320 -0.335 0.000 0.214 477 A C -0.743 176.609 177.584 -0.388 0.000 1.287 477 A CA 0.898 52.817 52.037 -0.197 0.000 0.909 477 A CB -1.249 17.697 19.000 -0.089 0.000 0.839 477 A HN 0.604 8.779 8.150 0.042 0.000 0.486 478 N N -0.758 117.813 118.700 -0.215 0.000 2.321 478 N HA 0.145 4.848 4.740 -0.181 -0.071 0.242 478 N C -1.433 174.017 175.510 -0.099 0.000 1.141 478 N CA -0.637 52.325 53.050 -0.147 0.000 0.864 478 N CB 0.291 38.756 38.487 -0.037 0.000 1.100 478 N HN -0.539 7.666 8.380 -0.067 0.135 0.510 479 H N -5.091 113.987 119.070 0.013 0.000 2.417 479 H HA 0.330 4.899 4.556 0.023 0.000 0.325 479 H C 0.180 175.507 175.328 -0.002 0.000 1.549 479 H CA -1.038 55.019 56.048 0.014 0.000 1.476 479 H CB 2.024 31.798 29.762 0.019 0.000 1.732 479 H HN -0.800 6.917 8.280 -0.747 0.115 0.695 480 V N -0.491 119.572 119.914 0.248 0.000 2.251 480 V HA -0.081 4.247 4.120 0.068 -0.168 0.237 480 V C 0.295 176.509 176.094 0.199 0.000 1.040 480 V CA 1.250 63.633 62.300 0.139 0.000 1.005 480 V CB 0.471 32.341 31.823 0.078 0.000 0.645 480 V HN -0.163 8.185 8.190 0.263 0.000 0.458 481 S N -2.208 113.610 115.700 0.196 0.000 2.689 481 S HA 0.152 4.762 4.470 0.233 0.000 0.274 481 S C -0.496 174.110 174.600 0.010 0.000 1.176 481 S CA -0.117 58.171 58.200 0.147 0.000 1.014 481 S CB 1.581 64.825 63.200 0.072 0.000 1.071 481 S HN -0.771 7.614 8.310 0.126 0.000 0.478 482 A N 9.051 131.853 122.820 -0.030 0.000 1.467 482 A HA -0.310 3.951 4.320 -0.097 0.000 0.224 482 A C -1.230 175.935 177.584 -0.698 0.000 0.419 482 A CA 2.861 54.769 52.037 -0.215 0.000 1.100 482 A CB -1.331 17.607 19.000 -0.102 0.000 1.463 482 A HN 0.725 8.981 8.150 0.176 0.000 0.719 483 L N -3.892 116.999 121.223 -0.554 0.000 1.665 483 L HA 0.286 4.064 4.340 -0.938 0.000 0.152 483 L C -1.568 175.199 176.870 -0.172 0.000 1.320 483 L CA 0.970 55.502 54.840 -0.514 0.000 1.147 483 L CB 3.311 45.220 42.059 -0.249 0.000 2.398 483 L HN 0.147 8.127 8.230 -0.282 0.081 0.483 484 A N -4.271 118.498 122.820 -0.085 0.000 2.515 484 A HA 0.353 4.691 4.320 0.030 0.000 0.298 484 A C -1.760 175.829 177.584 0.009 0.000 1.059 484 A CA -0.339 51.697 52.037 -0.003 0.000 0.698 484 A CB 1.740 20.748 19.000 0.014 0.000 1.289 484 A HN -0.331 7.758 8.150 -0.101 0.000 0.404 485 C N 0.436 119.756 119.300 0.034 0.000 3.241 485 C HA 0.126 4.608 4.460 0.038 0.000 0.354 485 C C -2.713 172.308 174.990 0.053 0.000 1.462 485 C CA -0.712 58.330 59.018 0.040 0.000 1.169 485 C CB 0.919 28.680 27.740 0.034 0.000 1.618 485 C HN 0.295 8.552 8.230 0.045 0.000 0.429 486 L N -0.325 120.934 121.223 0.060 0.000 2.472 486 L HA 0.318 4.696 4.340 0.064 0.000 0.260 486 L C -0.249 176.670 176.870 0.083 0.000 0.963 486 L CA 0.133 55.016 54.840 0.071 0.000 0.829 486 L CB 3.605 45.710 42.059 0.076 0.000 1.348 486 L HN 0.117 8.381 8.230 0.058 0.000 0.408 487 G N 3.952 112.825 108.800 0.122 0.000 3.414 487 G HA2 0.009 3.956 3.960 -0.023 0.000 0.258 487 G HA3 0.009 3.978 3.960 0.014 0.000 0.258 487 G C -1.158 173.771 174.900 0.048 0.000 1.348 487 G CA 0.582 45.705 45.100 0.039 0.000 1.319 487 G HN 0.829 9.225 8.290 0.176 0.000 0.555 488 S N -0.664 115.112 115.700 0.127 0.000 2.671 488 S HA 0.387 4.947 4.470 0.150 0.000 0.277 488 S C -1.597 173.112 174.600 0.182 0.000 1.165 488 S CA -2.346 55.973 58.200 0.197 0.000 0.822 488 S CB 1.642 65.073 63.200 0.386 0.000 1.150 488 S HN -0.875 7.399 8.310 0.121 0.108 0.479 489 P HA -0.160 4.334 4.420 0.122 0.000 0.218 489 P C -0.874 176.543 177.300 0.196 0.000 1.152 489 P CA 1.824 65.026 63.100 0.171 0.000 0.857 489 P CB 0.167 31.966 31.700 0.164 0.000 0.787 490 S N -0.504 115.369 115.700 0.289 0.000 2.423 490 S HA 0.351 4.956 4.470 0.398 0.104 0.317 490 S C -1.915 172.990 174.600 0.509 0.000 1.065 490 S CA 0.309 58.761 58.200 0.421 0.000 1.111 490 S CB 1.430 64.877 63.200 0.412 0.000 0.968 490 S HN -0.324 8.154 8.310 0.280 0.000 0.474 491 T N 7.687 122.443 114.554 0.337 0.000 3.066 491 T HA 0.229 4.730 4.350 -0.010 -0.158 0.318 491 T C -1.504 173.111 174.700 -0.142 0.000 0.979 491 T CA -0.377 61.780 62.100 0.094 0.000 1.025 491 T CB 1.649 70.605 68.868 0.147 0.000 1.002 491 T HN 0.078 8.511 8.240 0.322 0.000 0.453 492 A N 7.919 130.425 122.820 -0.523 0.000 2.366 492 A HA 0.473 4.776 4.320 -0.345 -0.191 0.322 492 A C -0.892 176.493 177.584 -0.332 0.000 1.397 492 A CA -1.904 49.774 52.037 -0.598 0.000 0.984 492 A CB 0.915 19.119 19.000 -1.327 0.000 1.149 492 A HN 0.611 8.413 8.150 -0.581 0.000 0.540 493 T N 9.201 123.634 114.554 -0.202 0.000 2.761 493 T HA 0.188 4.571 4.350 -0.245 -0.179 0.296 493 T C -0.618 173.919 174.700 -0.272 0.000 0.934 493 T CA 1.046 63.017 62.100 -0.214 0.000 1.091 493 T CB 0.704 69.492 68.868 -0.133 0.000 0.896 493 T HN 0.688 8.839 8.240 -0.149 0.000 0.515 494 V N 9.660 129.250 119.914 -0.540 0.000 2.294 494 V HA 0.439 4.598 4.120 -0.341 -0.243 0.272 494 V C -0.643 175.045 176.094 -0.677 0.000 1.027 494 V CA -1.387 60.505 62.300 -0.680 0.000 0.823 494 V CB 0.459 31.541 31.823 -1.235 0.000 1.030 494 V HN 0.987 8.779 8.190 -0.664 0.000 0.457 495 T N 11.148 125.475 114.554 -0.378 0.000 2.747 495 T HA 0.113 4.259 4.350 -0.341 0.000 0.301 495 T C -0.978 173.536 174.700 -0.310 0.000 0.952 495 T CA 0.335 62.234 62.100 -0.334 0.000 0.983 495 T CB 0.180 68.886 68.868 -0.271 0.000 0.930 495 T HN 0.821 8.904 8.240 -0.261 0.000 0.494 496 I N 7.618 128.021 120.570 -0.279 0.000 2.352 496 I HA 0.075 4.369 4.170 -0.077 -0.170 0.290 496 I C -0.104 175.929 176.117 -0.141 0.000 1.036 496 I CA -0.362 60.864 61.300 -0.123 0.000 1.336 496 I CB 0.535 38.552 38.000 0.028 0.000 1.407 496 I HN 0.327 8.372 8.210 -0.275 0.000 0.497 497 F N 9.799 129.751 119.950 0.004 0.000 2.464 497 F HA 0.012 4.545 4.527 0.010 0.000 0.353 497 F C 0.070 175.876 175.800 0.009 0.000 1.191 497 F CA -0.017 57.985 58.000 0.003 0.000 1.147 497 F CB -0.841 38.149 39.000 -0.017 0.000 1.294 497 F HN 1.091 9.390 8.300 0.180 0.109 0.583 498 D N 5.943 126.438 120.400 0.158 0.000 2.106 498 D HA -0.375 4.317 4.640 0.087 0.000 0.191 498 D C 0.678 177.023 176.300 0.075 0.000 0.997 498 D CA 3.293 57.354 54.000 0.101 0.000 0.834 498 D CB 0.676 41.522 40.800 0.077 0.000 0.956 498 D HN -0.166 8.215 8.370 0.071 0.031 0.448 499 D N -5.687 114.793 120.400 0.133 0.000 2.880 499 D HA -0.293 4.416 4.640 0.116 0.000 0.198 499 D C -0.689 175.567 176.300 -0.073 0.000 1.059 499 D CA 2.160 56.196 54.000 0.061 0.000 1.019 499 D CB -0.526 40.288 40.800 0.023 0.000 1.112 499 D HN 0.261 8.757 8.370 0.210 0.000 0.424 500 D N -2.861 117.434 120.400 -0.175 0.000 2.144 500 D HA -0.098 4.340 4.640 -0.336 0.000 0.207 500 D C 0.964 176.920 176.300 -0.574 0.000 0.970 500 D CA 2.055 55.786 54.000 -0.448 0.000 0.853 500 D CB 0.507 40.885 40.800 -0.703 0.000 1.007 500 D HN -0.559 7.777 8.370 -0.115 -0.035 0.469 501 H N -2.905 116.087 119.070 -0.130 0.000 2.767 501 H HA 0.180 4.656 4.556 -0.134 0.000 0.260 501 H C -0.894 174.435 175.328 0.001 0.000 1.172 501 H CA -0.839 55.117 56.048 -0.154 0.000 1.048 501 H CB 1.007 30.483 29.762 -0.476 0.000 1.697 501 H HN 0.400 9.057 8.280 -0.259 -0.533 0.606 502 A N 2.120 124.987 122.820 0.078 0.000 3.026 502 A HA 0.245 4.775 4.320 0.123 -0.136 0.272 502 A C -0.065 177.555 177.584 0.060 0.000 1.782 502 A CA -0.867 51.234 52.037 0.108 0.000 1.451 502 A CB -1.576 17.529 19.000 0.176 0.000 1.081 502 A HN -0.277 7.903 8.150 0.005 -0.026 0.611 503 G N 3.572 112.389 108.800 0.028 0.000 3.636 503 G HA2 0.071 3.964 3.960 -0.112 0.000 0.260 503 G HA3 0.071 3.984 3.960 -0.079 0.000 0.260 503 G C -0.840 173.869 174.900 -0.319 0.000 1.014 503 G CA -0.824 44.211 45.100 -0.108 0.000 1.797 503 G HN 0.096 8.382 8.290 0.097 0.062 0.637 504 I N -1.528 118.910 120.570 -0.221 0.000 3.004 504 I HA 0.126 4.231 4.170 -0.108 0.000 0.287 504 I C -1.245 174.546 176.117 -0.543 0.000 1.144 504 I CA -1.466 59.703 61.300 -0.218 0.000 1.353 504 I CB 0.696 38.693 38.000 -0.004 0.000 1.417 504 I HN -0.646 7.452 8.210 -0.083 0.061 0.602 505 F N 0.778 120.668 119.950 -0.100 0.000 2.551 505 F HA 0.283 4.672 4.527 -0.229 0.000 0.316 505 F C -0.041 175.434 175.800 -0.542 0.000 1.089 505 F CA -1.609 56.170 58.000 -0.369 0.000 0.915 505 F CB 2.399 41.041 39.000 -0.595 0.000 1.186 505 F HN 0.055 8.399 8.300 0.073 0.000 0.456 506 T N 5.260 119.666 114.554 -0.247 0.000 2.776 506 T HA 0.013 4.313 4.350 -0.084 0.000 0.292 506 T C -1.046 173.494 174.700 -0.266 0.000 0.921 506 T CA 0.711 62.706 62.100 -0.175 0.000 1.038 506 T CB -0.447 68.386 68.868 -0.057 0.000 0.910 506 T HN 0.201 8.357 8.240 -0.140 0.000 0.536 507 F N 6.588 126.589 119.950 0.086 0.000 2.404 507 F HA 0.097 4.657 4.527 0.056 0.000 0.354 507 F C -0.115 175.707 175.800 0.036 0.000 1.122 507 F CA -1.072 56.962 58.000 0.058 0.000 1.080 507 F CB 0.933 39.967 39.000 0.056 0.000 1.131 507 F HN -0.324 8.014 8.300 0.063 0.000 0.471 508 E N 2.851 123.163 120.200 0.187 0.000 2.338 508 E HA -0.037 4.366 4.350 0.088 0.000 0.272 508 E C -0.630 176.028 176.600 0.098 0.000 1.029 508 E CA -0.260 56.205 56.400 0.108 0.000 0.872 508 E CB 0.536 30.280 29.700 0.073 0.000 1.015 508 E HN 0.250 8.727 8.360 0.194 0.000 0.417 509 E N 0.000 120.241 120.200 0.068 0.000 2.725 509 E HA 0.000 4.385 4.350 0.058 0.000 0.291 509 E CA 0.000 56.431 56.400 0.052 0.000 0.976 509 E CB 0.000 29.721 29.700 0.036 0.000 0.812 509 E HN 0.000 8.394 8.360 0.056 0.000 0.440