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 2fm4_1_A DATA FIRST_RESID 384 DATA SEQUENCE AALKAGEVIG SALPASPGAA AGKVYFTADE AKAAHEKGER VILVRLETSP DATA SEQUENCE EDIEGMHAAE GILTVRGGMT SHAAVVARGM GTCCVSGCGE IKINEEAKTF DATA SEQUENCE ELGGHTFAEG DYISLDGSTG KIYKGDIE 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 384 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 384 A C 0.000 177.557 177.584 -0.045 0.000 1.274 384 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 384 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 385 A N 1.452 124.240 122.820 -0.053 0.000 6.069 385 A HA -0.108 4.155 4.320 -0.096 0.000 0.278 385 A C 0.578 178.082 177.584 -0.132 0.000 2.017 385 A CA 1.736 53.710 52.037 -0.105 0.000 0.717 385 A CB -1.225 17.696 19.000 -0.132 0.000 1.159 385 A HN 1.843 9.971 8.150 -0.037 0.000 0.378 386 L N -3.188 117.900 121.223 -0.226 0.000 4.491 386 L HA -0.324 3.871 4.340 -0.242 0.000 0.433 386 L C 0.134 176.939 176.870 -0.110 0.000 1.135 386 L CA 2.341 57.073 54.840 -0.181 0.000 0.971 386 L CB -0.730 41.258 42.059 -0.118 0.000 1.949 386 L HN 0.402 8.417 8.230 -0.357 0.000 0.953 387 K N -2.086 118.255 120.400 -0.098 0.000 2.481 387 K HA 0.200 4.490 4.320 -0.049 0.000 0.210 387 K C -0.217 176.354 176.600 -0.048 0.000 1.161 387 K CA 1.091 57.344 56.287 -0.057 0.000 1.023 387 K CB 1.738 34.213 32.500 -0.042 0.000 0.971 387 K HN -0.188 7.884 8.250 -0.119 0.107 0.577 388 A N -1.610 121.171 122.820 -0.066 0.000 2.441 388 A HA 0.055 4.362 4.320 -0.021 0.000 0.209 388 A C -0.623 176.940 177.584 -0.036 0.000 1.645 388 A CA 0.107 52.124 52.037 -0.034 0.000 1.362 388 A CB 0.223 19.214 19.000 -0.015 0.000 1.035 388 A HN -0.414 7.618 8.150 -0.105 0.054 0.487 389 G N -1.234 107.491 108.800 -0.125 0.000 2.432 389 G HA2 -0.099 3.816 3.960 -0.074 0.000 0.239 389 G HA3 -0.099 3.485 3.960 -0.626 0.000 0.239 389 G C 0.599 175.579 174.900 0.133 0.000 1.291 389 G CA -0.211 44.786 45.100 -0.173 0.000 0.863 389 G HN -0.310 7.879 8.290 -0.169 0.000 0.560 390 E N 4.439 124.872 120.200 0.389 0.000 2.506 390 E HA -0.170 4.301 4.350 0.201 0.000 0.210 390 E C -0.348 176.479 176.600 0.378 0.000 1.325 390 E CA -0.382 56.212 56.400 0.323 0.000 1.273 390 E CB -1.500 28.384 29.700 0.306 0.000 1.276 390 E HN 0.489 9.169 8.360 0.533 0.000 0.442 391 V N -1.342 118.803 119.914 0.384 0.000 2.872 391 V HA -0.411 4.111 4.120 0.538 -0.080 0.302 391 V C 0.402 176.627 176.094 0.217 0.000 1.166 391 V CA 2.491 65.004 62.300 0.355 0.000 1.298 391 V CB 0.462 32.406 31.823 0.202 0.000 0.894 391 V HN -0.087 8.104 8.190 0.280 0.167 0.509 392 I N -0.811 119.864 120.570 0.175 0.000 2.364 392 I HA 0.104 4.318 4.170 0.073 0.000 0.241 392 I C -0.081 176.042 176.117 0.010 0.000 1.082 392 I CA 0.615 61.944 61.300 0.049 0.000 1.401 392 I CB 1.103 39.019 38.000 -0.139 0.000 1.126 392 I HN -0.292 8.047 8.210 0.215 0.000 0.429 393 G N -2.534 106.273 108.800 0.011 0.000 2.846 393 G HA2 0.203 4.172 3.960 0.014 0.000 0.299 393 G HA3 0.203 4.158 3.960 -0.009 0.000 0.299 393 G C -2.615 172.302 174.900 0.029 0.000 1.242 393 G CA -0.397 44.709 45.100 0.010 0.000 0.800 393 G HN -0.357 7.947 8.290 0.023 0.000 0.538 394 S N -2.465 113.247 115.700 0.020 0.000 2.545 394 S HA 0.216 4.736 4.470 0.034 -0.030 0.259 394 S C -1.110 173.499 174.600 0.014 0.000 1.092 394 S CA -0.164 58.051 58.200 0.024 0.000 1.054 394 S CB 1.462 64.677 63.200 0.025 0.000 1.146 394 S HN -0.075 8.241 8.310 0.011 0.000 0.447 395 A N 4.627 127.455 122.820 0.012 0.000 2.918 395 A HA 0.142 4.464 4.320 0.003 0.000 0.217 395 A C -1.159 176.427 177.584 0.004 0.000 1.936 395 A CA -0.486 51.553 52.037 0.004 0.000 0.878 395 A CB 1.407 20.405 19.000 -0.003 0.000 1.828 395 A HN -0.012 8.149 8.150 0.017 0.000 0.716 396 L N -2.931 118.292 121.223 -0.001 0.000 2.307 396 L HA 0.374 4.714 4.340 0.001 0.000 0.282 396 L C -1.949 174.920 176.870 -0.001 0.000 1.051 396 L CA -2.402 52.438 54.840 -0.001 0.000 0.804 396 L CB 0.128 42.185 42.059 -0.004 0.000 1.197 396 L HN -0.553 7.674 8.230 -0.005 0.000 0.431 397 P HA 0.050 4.474 4.420 0.005 0.000 0.266 397 P C -1.146 176.152 177.300 -0.002 0.000 1.419 397 P CA -0.463 62.638 63.100 0.002 0.000 1.112 397 P CB -0.764 30.938 31.700 0.004 0.000 1.438 398 A N 6.500 129.317 122.820 -0.005 0.000 1.828 398 A HA -0.152 4.162 4.320 -0.011 0.000 0.215 398 A C 0.082 177.661 177.584 -0.008 0.000 1.203 398 A CA 1.423 53.454 52.037 -0.010 0.000 0.614 398 A CB 0.537 19.527 19.000 -0.015 0.000 0.844 398 A HN -0.073 8.074 8.150 -0.005 0.000 0.445 399 S N -3.894 111.802 115.700 -0.006 0.000 2.538 399 S HA 0.364 4.831 4.470 -0.005 0.000 0.288 399 S C -2.699 171.903 174.600 0.002 0.000 1.108 399 S CA -2.295 55.902 58.200 -0.004 0.000 0.971 399 S CB 1.793 64.988 63.200 -0.008 0.000 1.041 399 S HN -0.659 7.647 8.310 -0.006 0.000 0.483 400 P HA -0.214 4.261 4.420 0.010 -0.049 0.254 400 P C -0.982 176.326 177.300 0.012 0.000 1.186 400 P CA -0.331 62.774 63.100 0.009 0.000 0.868 400 P CB -0.700 31.004 31.700 0.007 0.000 0.856 401 G N 0.689 109.499 108.800 0.017 0.000 2.692 401 G HA2 0.253 4.227 3.960 0.023 0.000 0.291 401 G HA3 0.253 4.225 3.960 0.020 0.000 0.291 401 G C -3.368 171.552 174.900 0.032 0.000 1.423 401 G CA -1.073 44.041 45.100 0.023 0.000 0.843 401 G HN 0.180 8.297 8.290 0.018 0.184 0.486 402 A N -1.008 121.835 122.820 0.039 0.000 2.408 402 A HA 0.632 4.987 4.320 0.058 0.000 0.295 402 A C -2.176 175.445 177.584 0.062 0.000 1.040 402 A CA -1.052 51.017 52.037 0.052 0.000 0.707 402 A CB 2.740 21.769 19.000 0.047 0.000 1.235 402 A HN 0.143 8.315 8.150 0.037 0.000 0.418 403 A N 2.897 125.765 122.820 0.079 0.000 2.609 403 A HA 0.324 4.697 4.320 0.088 0.000 0.291 403 A C -2.876 174.785 177.584 0.128 0.000 1.096 403 A CA -0.280 51.812 52.037 0.092 0.000 0.684 403 A CB 3.627 22.673 19.000 0.077 0.000 1.282 403 A HN 0.137 8.339 8.150 0.086 0.000 0.412 404 A N -0.399 122.517 122.820 0.159 0.000 2.457 404 A HA 0.901 5.539 4.320 0.248 -0.170 0.283 404 A C -1.958 175.843 177.584 0.361 0.000 1.166 404 A CA -0.825 51.367 52.037 0.258 0.000 0.740 404 A CB 2.073 21.196 19.000 0.205 0.000 1.181 404 A HN 0.423 8.659 8.150 0.144 0.000 0.446 405 G N 0.847 109.801 108.800 0.257 0.000 2.684 405 G HA2 0.483 4.420 3.960 -0.152 0.000 0.290 405 G HA3 0.483 4.400 3.960 -0.004 0.041 0.290 405 G C -2.260 172.444 174.900 -0.327 0.000 1.425 405 G CA -0.299 44.767 45.100 -0.056 0.000 0.822 405 G HN -0.183 8.247 8.290 0.233 0.000 0.482 406 K N 0.631 120.732 120.400 -0.500 0.000 2.205 406 K HA 0.432 4.636 4.320 -0.425 -0.139 0.279 406 K C 0.507 177.014 176.600 -0.155 0.000 1.027 406 K CA -0.915 55.136 56.287 -0.393 0.000 0.932 406 K CB 1.377 33.668 32.500 -0.347 0.000 1.032 406 K HN -0.097 7.896 8.250 -0.429 0.000 0.466 407 V N 4.909 124.718 119.914 -0.174 0.000 2.901 407 V HA -0.386 3.744 4.120 0.017 0.000 0.307 407 V C -1.491 174.416 176.094 -0.313 0.000 1.084 407 V CA 2.175 64.434 62.300 -0.069 0.000 1.184 407 V CB 0.459 32.371 31.823 0.149 0.000 0.941 407 V HN -0.313 7.774 8.190 -0.171 0.000 0.493 408 Y N -0.755 119.642 120.300 0.162 0.000 2.457 408 Y HA 0.020 4.769 4.550 0.332 0.000 0.322 408 Y C -1.721 174.316 175.900 0.227 0.000 1.218 408 Y CA -0.098 58.139 58.100 0.229 0.000 1.116 408 Y CB 2.816 41.325 38.460 0.082 0.000 1.335 408 Y HN -0.174 8.151 8.280 0.075 0.000 0.452 409 F N 1.161 121.222 119.950 0.185 0.000 2.963 409 F HA 0.363 4.925 4.527 0.058 0.000 0.321 409 F C -0.912 174.931 175.800 0.072 0.000 1.234 409 F CA -1.070 56.983 58.000 0.089 0.000 1.296 409 F CB -0.072 38.966 39.000 0.064 0.000 0.981 409 F HN 0.246 8.991 8.300 0.742 0.000 0.507 410 T N -4.085 110.595 114.554 0.209 0.000 2.942 410 T HA 0.130 4.536 4.350 0.094 0.000 0.327 410 T C -0.383 174.342 174.700 0.041 0.000 1.360 410 T CA -1.281 60.884 62.100 0.109 0.000 1.055 410 T CB 3.269 72.201 68.868 0.107 0.000 1.261 410 T HN -0.966 7.341 8.240 0.218 0.064 0.485 411 A N 0.874 123.704 122.820 0.016 0.000 2.119 411 A HA -0.200 4.110 4.320 -0.016 0.000 0.216 411 A C 1.439 179.011 177.584 -0.021 0.000 1.152 411 A CA 2.154 54.185 52.037 -0.010 0.000 0.708 411 A CB -0.471 18.522 19.000 -0.012 0.000 0.805 411 A HN 0.534 8.697 8.150 0.023 0.000 0.460 412 D N -1.439 118.952 120.400 -0.014 0.000 2.149 412 D HA -0.181 4.446 4.640 -0.022 0.000 0.201 412 D C 1.993 178.255 176.300 -0.063 0.000 0.972 412 D CA 2.488 56.472 54.000 -0.025 0.000 0.835 412 D CB -0.449 40.345 40.800 -0.010 0.000 0.966 412 D HN 0.291 8.618 8.370 0.003 0.045 0.476 413 E N -1.326 118.818 120.200 -0.094 0.000 2.204 413 E HA -0.255 3.964 4.350 -0.219 0.000 0.194 413 E C 1.791 178.219 176.600 -0.288 0.000 0.989 413 E CA 2.679 58.931 56.400 -0.247 0.000 0.824 413 E CB -0.309 29.176 29.700 -0.358 0.000 0.756 413 E HN 0.340 8.672 8.360 -0.048 0.000 0.477 414 A N -0.361 122.363 122.820 -0.160 0.000 1.929 414 A HA -0.274 3.967 4.320 -0.132 0.000 0.216 414 A C 1.338 178.905 177.584 -0.028 0.000 1.176 414 A CA 3.137 55.116 52.037 -0.096 0.000 0.628 414 A CB -0.740 18.232 19.000 -0.046 0.000 0.816 414 A HN -0.413 7.543 8.150 -0.105 0.130 0.444 415 K N -0.328 120.056 120.400 -0.027 0.000 2.063 415 K HA -0.360 3.998 4.320 0.064 0.000 0.208 415 K C 2.181 178.794 176.600 0.023 0.000 1.048 415 K CA 3.421 59.721 56.287 0.021 0.000 0.928 415 K CB -0.066 32.434 32.500 0.000 0.000 0.713 415 K HN -0.503 7.629 8.250 -0.046 0.091 0.442 416 A N -2.105 120.691 122.820 -0.040 0.000 1.873 416 A HA -0.253 4.048 4.320 -0.032 0.000 0.215 416 A C 1.679 179.226 177.584 -0.062 0.000 1.186 416 A CA 2.783 54.788 52.037 -0.055 0.000 0.616 416 A CB -0.565 18.382 19.000 -0.088 0.000 0.823 416 A HN -0.628 7.479 8.150 -0.070 0.001 0.442 417 A N -1.153 121.606 122.820 -0.103 0.000 1.841 417 A HA -0.455 3.816 4.320 -0.082 0.000 0.216 417 A C 1.505 179.078 177.584 -0.018 0.000 1.199 417 A CA 3.182 55.168 52.037 -0.085 0.000 0.621 417 A CB -1.061 17.853 19.000 -0.143 0.000 0.835 417 A HN 0.022 8.079 8.150 -0.156 0.000 0.445 418 H N -1.771 117.264 119.070 -0.059 0.000 2.437 418 H HA -0.345 4.202 4.556 -0.015 0.000 0.296 418 H C 0.803 176.118 175.328 -0.021 0.000 1.121 418 H CA 2.947 58.978 56.048 -0.028 0.000 1.255 418 H CB 0.013 29.762 29.762 -0.022 0.000 1.366 418 H HN 0.402 8.619 8.280 0.089 0.117 0.512 419 E N -4.656 115.464 120.200 -0.133 0.000 2.318 419 E HA -0.113 4.063 4.350 -0.290 0.000 0.193 419 E C 0.399 176.928 176.600 -0.118 0.000 0.998 419 E CA 1.439 57.739 56.400 -0.167 0.000 0.859 419 E CB 0.202 29.868 29.700 -0.057 0.000 0.812 419 E HN -0.531 7.679 8.360 -0.012 0.143 0.492 420 K N -2.668 117.682 120.400 -0.082 0.000 2.141 420 K HA 0.017 4.308 4.320 -0.048 0.000 0.202 420 K C 0.983 177.557 176.600 -0.042 0.000 1.045 420 K CA 0.687 56.943 56.287 -0.052 0.000 0.971 420 K CB 1.786 34.265 32.500 -0.035 0.000 0.795 420 K HN 0.015 8.068 8.250 -0.072 0.154 0.459 421 G N -4.957 103.821 108.800 -0.036 0.000 3.193 421 G HA2 0.071 4.023 3.960 -0.013 0.000 0.183 421 G HA3 0.071 4.042 3.960 0.017 0.000 0.183 421 G C -1.196 173.708 174.900 0.008 0.000 1.254 421 G CA 0.148 45.244 45.100 -0.007 0.000 0.898 421 G HN -0.009 8.139 8.290 -0.041 0.117 0.816 422 E N -1.853 118.348 120.200 0.002 0.000 3.395 422 E HA -0.557 3.842 4.350 0.082 0.000 0.254 422 E C -0.704 175.930 176.600 0.057 0.000 1.446 422 E CA 1.321 57.754 56.400 0.054 0.000 2.083 422 E CB -1.001 28.742 29.700 0.071 0.000 2.051 422 E HN -0.041 8.178 8.360 -0.019 0.129 0.502 423 R N -1.639 118.910 120.500 0.081 0.000 3.059 423 R HA -0.443 4.112 4.340 0.101 -0.154 0.251 423 R C -1.606 174.704 176.300 0.018 0.000 0.886 423 R CA 0.618 56.768 56.100 0.084 0.000 0.634 423 R CB -1.946 28.443 30.300 0.149 0.000 1.282 423 R HN 0.174 8.502 8.270 0.097 0.000 0.487 424 V N -2.615 117.324 119.914 0.042 0.000 2.864 424 V HA 0.453 4.777 4.120 0.042 -0.178 0.314 424 V C -0.795 175.329 176.094 0.050 0.000 1.073 424 V CA -2.655 59.678 62.300 0.054 0.000 0.956 424 V CB 2.836 34.699 31.823 0.067 0.000 1.023 424 V HN -0.666 7.561 8.190 0.060 0.000 0.435 425 I N 2.200 122.806 120.570 0.061 0.000 2.910 425 I HA 0.490 4.829 4.170 0.002 -0.167 0.310 425 I C -0.969 175.134 176.117 -0.023 0.000 1.043 425 I CA -3.114 58.192 61.300 0.011 0.000 1.053 425 I CB 2.852 40.855 38.000 0.006 0.000 1.242 425 I HN 0.222 8.500 8.210 0.113 0.000 0.452 426 L N 2.418 123.572 121.223 -0.116 0.000 2.409 426 L HA 0.479 4.954 4.340 -0.206 -0.258 0.272 426 L C -1.624 175.004 176.870 -0.403 0.000 0.980 426 L CA -0.929 53.783 54.840 -0.214 0.000 0.826 426 L CB 4.277 46.254 42.059 -0.137 0.000 1.268 426 L HN -0.011 8.153 8.230 -0.111 0.000 0.407 427 V N 5.402 124.848 119.914 -0.780 0.000 2.417 427 V HA 0.293 4.245 4.120 -0.616 -0.202 0.291 427 V C -1.607 174.030 176.094 -0.762 0.000 1.024 427 V CA -0.863 60.862 62.300 -0.958 0.000 0.861 427 V CB 2.029 32.913 31.823 -1.566 0.000 0.985 427 V HN -0.206 7.415 8.190 -0.948 0.000 0.436 428 R N 4.680 124.967 120.500 -0.355 0.000 2.643 428 R HA 0.287 4.601 4.340 -0.045 0.000 0.269 428 R C -0.599 175.662 176.300 -0.065 0.000 1.037 428 R CA -0.894 55.125 56.100 -0.135 0.000 0.894 428 R CB 4.010 34.247 30.300 -0.105 0.000 1.238 428 R HN 0.035 8.114 8.270 -0.319 0.000 0.459 429 L N 2.658 123.882 121.223 0.003 0.000 2.675 429 L HA -0.096 4.241 4.340 -0.005 0.000 0.239 429 L C -1.253 175.613 176.870 -0.006 0.000 1.151 429 L CA 0.722 55.566 54.840 0.006 0.000 0.905 429 L CB 0.329 42.408 42.059 0.033 0.000 1.057 429 L HN 0.490 8.745 8.230 0.043 0.000 0.435 430 E N -3.756 116.432 120.200 -0.020 0.000 2.552 430 E HA 0.113 4.453 4.350 -0.017 0.000 0.297 430 E C -2.224 174.356 176.600 -0.033 0.000 1.038 430 E CA -0.668 55.720 56.400 -0.020 0.000 0.856 430 E CB 2.776 32.468 29.700 -0.013 0.000 1.222 430 E HN -0.754 7.450 8.360 -0.030 0.137 0.422 431 T N 1.164 115.701 114.554 -0.029 0.000 2.925 431 T HA 0.318 4.639 4.350 -0.048 0.000 0.285 431 T C -0.784 173.885 174.700 -0.050 0.000 1.021 431 T CA -1.328 60.751 62.100 -0.036 0.000 1.042 431 T CB 1.315 70.172 68.868 -0.019 0.000 1.037 431 T HN 0.102 8.333 8.240 -0.016 0.000 0.481 432 S N 3.071 118.733 115.700 -0.063 0.000 2.588 432 S HA 0.327 4.685 4.470 -0.185 0.000 0.275 432 S C -1.852 172.701 174.600 -0.078 0.000 1.130 432 S CA -2.852 55.282 58.200 -0.109 0.000 0.855 432 S CB 1.890 65.032 63.200 -0.097 0.000 1.116 432 S HN -0.228 8.050 8.310 -0.054 0.000 0.472 433 P HA -0.059 4.362 4.420 0.002 0.000 0.210 433 P C 0.958 178.237 177.300 -0.034 0.000 1.192 433 P CA 1.567 64.648 63.100 -0.031 0.000 0.913 433 P CB 0.485 32.174 31.700 -0.019 0.000 0.774 434 E N -2.468 117.710 120.200 -0.037 0.000 2.236 434 E HA -0.526 3.815 4.350 -0.015 0.000 0.205 434 E C 0.977 177.561 176.600 -0.027 0.000 1.028 434 E CA 3.135 59.520 56.400 -0.026 0.000 0.827 434 E CB -1.439 28.244 29.700 -0.028 0.000 0.735 434 E HN 0.658 8.988 8.360 -0.049 0.000 0.470 435 D N -0.352 120.026 120.400 -0.038 0.000 2.384 435 D HA -0.209 4.412 4.640 -0.032 0.000 0.222 435 D C 1.604 177.874 176.300 -0.051 0.000 0.976 435 D CA 0.939 54.915 54.000 -0.041 0.000 0.915 435 D CB -0.935 39.836 40.800 -0.049 0.000 0.896 435 D HN -0.308 7.992 8.370 -0.045 0.043 0.523 436 I N 1.759 122.297 120.570 -0.054 0.000 2.130 436 I HA -0.689 3.381 4.170 -0.167 0.000 0.241 436 I C 1.397 177.483 176.117 -0.052 0.000 1.023 436 I CA 3.913 65.158 61.300 -0.091 0.000 1.293 436 I CB -0.714 37.267 38.000 -0.032 0.000 1.001 436 I HN 0.680 8.653 8.210 -0.042 0.212 0.407 437 E N -1.642 118.576 120.200 0.030 0.000 2.114 437 E HA -0.434 4.015 4.350 0.166 0.000 0.199 437 E C 2.762 179.361 176.600 -0.002 0.000 1.008 437 E CA 3.007 59.441 56.400 0.056 0.000 0.810 437 E CB -0.684 29.022 29.700 0.010 0.000 0.739 437 E HN -0.102 8.270 8.360 0.020 0.000 0.456 438 G N -3.107 105.675 108.800 -0.031 0.000 2.448 438 G HA2 -0.156 3.781 3.960 -0.039 0.000 0.218 438 G HA3 -0.156 3.767 3.960 -0.039 0.013 0.218 438 G C 1.023 175.887 174.900 -0.060 0.000 1.135 438 G CA 1.599 46.674 45.100 -0.042 0.000 0.784 438 G HN 0.494 8.662 8.290 -0.029 0.104 0.543 439 M N 1.228 120.766 119.600 -0.104 0.000 2.123 439 M HA -0.446 3.967 4.480 -0.111 0.000 0.263 439 M C 1.342 177.549 176.300 -0.155 0.000 1.069 439 M CA 3.668 58.873 55.300 -0.157 0.000 1.133 439 M CB -0.106 32.349 32.600 -0.243 0.000 1.356 439 M HN -0.263 7.689 8.290 -0.105 0.274 0.415 440 H N -1.515 117.522 119.070 -0.055 0.000 2.253 440 H HA -0.293 4.242 4.556 -0.036 0.000 0.296 440 H C 1.970 177.261 175.328 -0.063 0.000 1.074 440 H CA 3.473 59.486 56.048 -0.059 0.000 1.263 440 H CB 0.139 29.847 29.762 -0.089 0.000 1.363 440 H HN -0.043 8.099 8.280 -0.231 0.000 0.489 441 A N -2.631 120.203 122.820 0.024 0.000 1.997 441 A HA -0.282 4.043 4.320 0.009 0.000 0.221 441 A C 0.402 178.004 177.584 0.031 0.000 1.172 441 A CA 2.269 54.300 52.037 -0.010 0.000 0.645 441 A CB -0.048 18.915 19.000 -0.061 0.000 0.813 441 A HN -0.560 7.600 8.150 0.016 0.000 0.454 442 A N -1.900 120.923 122.820 0.005 0.000 3.094 442 A HA 0.224 4.762 4.320 0.021 -0.206 0.288 442 A C -0.506 177.079 177.584 0.001 0.000 1.519 442 A CA -1.895 50.143 52.037 0.002 0.000 1.227 442 A CB -1.073 17.912 19.000 -0.026 0.000 1.175 442 A HN -0.645 7.372 8.150 -0.013 0.125 0.568 443 E N -0.206 120.012 120.200 0.030 0.000 2.501 443 E HA -0.302 4.063 4.350 0.025 0.000 0.203 443 E C -0.414 176.199 176.600 0.023 0.000 1.072 443 E CA 1.238 57.659 56.400 0.034 0.000 0.885 443 E CB 0.024 29.760 29.700 0.059 0.000 0.813 443 E HN -0.420 7.923 8.360 0.048 0.046 0.556 444 G N -2.781 106.026 108.800 0.011 0.000 2.667 444 G HA2 0.574 4.748 3.960 0.007 0.000 0.298 444 G HA3 0.574 4.550 3.960 0.026 0.000 0.298 444 G C -2.924 171.958 174.900 -0.030 0.000 1.377 444 G CA -0.274 44.830 45.100 0.006 0.000 0.964 444 G HN -0.821 7.312 8.290 0.007 0.161 0.493 445 I N 1.238 121.780 120.570 -0.047 0.000 2.571 445 I HA 0.216 4.452 4.170 -0.122 -0.138 0.286 445 I C -2.586 173.464 176.117 -0.112 0.000 1.134 445 I CA -0.281 60.962 61.300 -0.095 0.000 1.052 445 I CB 4.389 42.334 38.000 -0.091 0.000 1.237 445 I HN 0.028 8.220 8.210 -0.030 0.000 0.435 446 L N 9.818 130.932 121.223 -0.181 0.000 2.337 446 L HA 0.507 4.768 4.340 -0.132 0.000 0.269 446 L C -2.037 174.659 176.870 -0.289 0.000 1.018 446 L CA -1.584 53.132 54.840 -0.206 0.000 0.876 446 L CB 1.093 43.012 42.059 -0.232 0.000 1.236 446 L HN 0.278 8.371 8.230 -0.228 0.000 0.436 447 T N 3.019 117.457 114.554 -0.194 0.000 2.952 447 T HA 0.380 4.620 4.350 -0.243 -0.035 0.286 447 T C 0.318 174.945 174.700 -0.121 0.000 1.024 447 T CA -2.011 59.982 62.100 -0.178 0.000 1.029 447 T CB 2.797 71.591 68.868 -0.123 0.000 1.094 447 T HN -0.069 8.087 8.240 -0.140 0.000 0.515 448 V N 0.266 120.127 119.914 -0.088 0.000 3.052 448 V HA -0.097 3.999 4.120 -0.040 0.000 0.254 448 V C 0.776 176.855 176.094 -0.025 0.000 1.100 448 V CA 2.066 64.342 62.300 -0.040 0.000 1.112 448 V CB -0.257 31.562 31.823 -0.006 0.000 0.738 448 V HN 0.065 8.200 8.190 -0.091 0.000 0.469 449 R N -1.029 119.453 120.500 -0.029 0.000 2.103 449 R HA 0.062 4.396 4.340 -0.009 0.000 0.155 449 R C -0.445 175.844 176.300 -0.019 0.000 1.173 449 R CA -0.946 55.144 56.100 -0.017 0.000 1.504 449 R CB 1.095 31.388 30.300 -0.012 0.000 1.742 449 R HN -0.874 7.337 8.270 -0.042 0.034 0.595 450 G N -1.806 106.987 108.800 -0.012 0.000 2.750 450 G HA2 -0.297 3.663 3.960 0.000 0.000 0.228 450 G HA3 -0.297 3.653 3.960 -0.017 0.000 0.228 450 G C -1.371 173.525 174.900 -0.007 0.000 1.367 450 G CA -0.245 44.849 45.100 -0.009 0.000 0.871 450 G HN 0.195 8.481 8.290 -0.007 0.000 0.560 451 G N -4.434 104.361 108.800 -0.008 0.000 2.428 451 G HA2 0.098 4.053 3.960 -0.008 0.000 0.304 451 G HA3 0.098 4.055 3.960 -0.006 0.000 0.304 451 G C -0.682 174.212 174.900 -0.011 0.000 1.303 451 G CA -0.614 44.481 45.100 -0.008 0.000 0.825 451 G HN -0.311 7.973 8.290 -0.010 0.000 0.484 452 M N -0.636 118.958 119.600 -0.010 0.000 2.143 452 M HA -0.218 4.256 4.480 -0.011 0.000 0.258 452 M C -1.183 175.107 176.300 -0.016 0.000 1.071 452 M CA 2.926 58.219 55.300 -0.012 0.000 1.088 452 M CB 0.302 32.895 32.600 -0.011 0.000 1.360 452 M HN 0.111 8.396 8.290 -0.008 0.000 0.404 453 T N -6.602 107.940 114.554 -0.020 0.000 3.295 453 T HA 0.154 4.486 4.350 -0.030 0.000 0.331 453 T C -1.751 172.926 174.700 -0.037 0.000 1.142 453 T CA -0.638 61.444 62.100 -0.030 0.000 1.078 453 T CB 1.996 70.844 68.868 -0.033 0.000 1.150 453 T HN -0.507 7.710 8.240 -0.016 0.014 0.465 454 S N 1.676 117.348 115.700 -0.047 0.000 2.669 454 S HA 0.211 4.621 4.470 -0.099 0.000 0.266 454 S C -0.188 174.371 174.600 -0.069 0.000 1.149 454 S CA -0.135 58.031 58.200 -0.057 0.000 0.842 454 S CB 2.511 65.714 63.200 0.006 0.000 1.160 454 S HN -0.121 8.161 8.310 -0.045 0.000 0.487 455 H N 3.648 122.705 119.070 -0.022 0.000 2.394 455 H HA -0.359 4.183 4.556 -0.024 0.000 0.297 455 H C 1.387 176.695 175.328 -0.034 0.000 1.113 455 H CA 4.710 60.743 56.048 -0.026 0.000 1.277 455 H CB -0.127 29.619 29.762 -0.026 0.000 1.370 455 H HN 0.537 8.841 8.280 0.040 0.000 0.506 456 A N -1.781 121.085 122.820 0.076 0.000 1.865 456 A HA -0.379 3.947 4.320 0.010 0.000 0.217 456 A C 1.233 178.812 177.584 -0.008 0.000 1.191 456 A CA 3.165 55.212 52.037 0.016 0.000 0.623 456 A CB -1.055 17.945 19.000 -0.000 0.000 0.826 456 A HN 0.212 8.406 8.150 0.092 0.011 0.444 457 A N -1.007 121.804 122.820 -0.015 0.000 1.855 457 A HA -0.169 4.138 4.320 -0.023 0.000 0.213 457 A C 2.102 179.668 177.584 -0.030 0.000 1.195 457 A CA 2.336 54.358 52.037 -0.024 0.000 0.610 457 A CB -0.492 18.493 19.000 -0.025 0.000 0.837 457 A HN -0.645 7.425 8.150 -0.012 0.073 0.444 458 V N 0.104 119.991 119.914 -0.045 0.000 2.250 458 V HA -0.607 3.484 4.120 -0.048 0.000 0.250 458 V C 2.140 178.212 176.094 -0.036 0.000 1.060 458 V CA 4.640 66.907 62.300 -0.055 0.000 1.030 458 V CB -0.102 31.657 31.823 -0.107 0.000 0.643 458 V HN 0.545 8.599 8.190 -0.053 0.104 0.445 459 V N -1.798 118.102 119.914 -0.023 0.000 2.407 459 V HA -0.459 3.653 4.120 -0.013 0.000 0.248 459 V C 1.674 177.747 176.094 -0.034 0.000 1.055 459 V CA 3.839 66.129 62.300 -0.018 0.000 1.049 459 V CB -0.905 30.916 31.823 -0.004 0.000 0.662 459 V HN -0.153 7.914 8.190 -0.016 0.113 0.455 460 A N 0.286 123.086 122.820 -0.034 0.000 1.855 460 A HA -0.365 3.925 4.320 -0.050 0.000 0.215 460 A C 1.905 179.475 177.584 -0.023 0.000 1.191 460 A CA 3.044 55.059 52.037 -0.036 0.000 0.613 460 A CB -0.353 18.629 19.000 -0.030 0.000 0.829 460 A HN -0.496 7.547 8.150 -0.028 0.090 0.442 461 R N -3.525 116.963 120.500 -0.020 0.000 2.170 461 R HA -0.304 4.030 4.340 -0.010 0.000 0.242 461 R C 2.431 178.725 176.300 -0.009 0.000 1.145 461 R CA 2.627 58.719 56.100 -0.013 0.000 0.984 461 R CB -0.151 30.139 30.300 -0.017 0.000 0.869 461 R HN 0.634 8.765 8.270 -0.023 0.126 0.455 462 G N -2.641 106.152 108.800 -0.011 0.000 2.426 462 G HA2 -0.091 3.869 3.960 0.001 0.000 0.214 462 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.214 462 G C 0.688 175.592 174.900 0.008 0.000 1.156 462 G CA 0.814 45.913 45.100 -0.002 0.000 0.802 462 G HN -0.400 7.747 8.290 -0.018 0.133 0.534 463 M N -0.587 119.011 119.600 -0.004 0.000 2.431 463 M HA 0.173 4.682 4.480 0.049 0.000 0.237 463 M C 0.637 176.947 176.300 0.016 0.000 1.130 463 M CA -1.218 54.089 55.300 0.011 0.000 1.002 463 M CB 0.218 32.783 32.600 -0.059 0.000 1.524 463 M HN -0.392 7.786 8.290 -0.020 0.100 0.482 464 G N 0.725 109.529 108.800 0.007 0.000 2.309 464 G HA2 -0.421 3.542 3.960 0.006 0.000 0.286 464 G HA3 -0.421 3.549 3.960 0.018 0.000 0.286 464 G C -0.283 174.623 174.900 0.010 0.000 1.002 464 G CA 1.174 46.280 45.100 0.011 0.000 0.786 464 G HN 0.107 8.206 8.290 0.002 0.193 0.511 465 T N -0.186 114.366 114.554 -0.004 0.000 2.910 465 T HA -0.061 4.295 4.350 0.010 0.000 0.293 465 T C -0.767 173.929 174.700 -0.006 0.000 1.015 465 T CA 0.979 63.075 62.100 -0.006 0.000 1.094 465 T CB 1.333 70.179 68.868 -0.038 0.000 0.968 465 T HN -0.709 7.475 8.240 -0.015 0.046 0.521 466 C N 5.376 124.679 119.300 0.005 0.000 2.576 466 C HA -0.228 4.236 4.460 0.007 0.000 0.401 466 C C -1.292 173.695 174.990 -0.006 0.000 1.314 466 C CA 0.702 59.724 59.018 0.007 0.000 1.855 466 C CB -0.099 27.656 27.740 0.024 0.000 2.537 466 C HN 0.078 8.315 8.230 0.012 0.000 0.578 467 C N 7.194 126.488 119.300 -0.011 0.000 3.082 467 C HA 0.549 5.155 4.460 -0.032 -0.165 0.324 467 C C -2.016 172.960 174.990 -0.023 0.000 1.210 467 C CA -0.906 58.097 59.018 -0.026 0.000 1.366 467 C CB 4.218 31.936 27.740 -0.036 0.000 1.756 467 C HN 0.282 8.508 8.230 -0.005 0.000 0.485 468 V N 1.546 121.439 119.914 -0.035 0.000 3.019 468 V HA 0.634 4.743 4.120 -0.018 0.000 0.317 468 V C -1.488 174.580 176.094 -0.042 0.000 1.094 468 V CA -1.665 60.617 62.300 -0.030 0.000 1.000 468 V CB 4.261 36.069 31.823 -0.025 0.000 1.060 468 V HN 1.168 9.208 8.190 -0.051 0.119 0.443 469 S N 1.386 117.067 115.700 -0.032 0.000 2.537 469 S HA 0.229 4.816 4.470 -0.046 -0.145 0.270 469 S C -1.262 173.324 174.600 -0.024 0.000 1.142 469 S CA -0.814 57.366 58.200 -0.033 0.000 0.870 469 S CB 2.214 65.399 63.200 -0.025 0.000 1.112 469 S HN -0.109 8.188 8.310 -0.022 0.000 0.466 470 G N 5.714 114.500 108.800 -0.023 0.000 2.349 470 G HA2 -0.431 3.734 3.960 -0.012 0.000 0.223 470 G HA3 -0.431 3.523 3.960 -0.010 0.000 0.223 470 G C -0.683 174.211 174.900 -0.011 0.000 0.736 470 G CA 0.798 45.890 45.100 -0.014 0.000 1.073 470 G HN 0.613 8.787 8.290 -0.029 0.098 0.308 471 C N 4.058 123.352 119.300 -0.010 0.000 2.446 471 C HA 0.100 4.558 4.460 -0.003 0.000 0.386 471 C C 1.153 176.145 174.990 0.004 0.000 2.622 471 C CA -1.704 57.312 59.018 -0.003 0.000 1.823 471 C CB 1.577 29.316 27.740 -0.002 0.000 2.233 471 C HN -0.248 7.975 8.230 -0.012 0.000 0.404 472 G N 0.910 109.714 108.800 0.007 0.000 2.707 472 G HA2 -0.087 3.876 3.960 0.005 0.000 0.204 472 G HA3 -0.087 3.876 3.960 0.005 0.000 0.204 472 G C -0.459 174.448 174.900 0.012 0.000 1.435 472 G CA 0.556 45.660 45.100 0.007 0.000 0.890 472 G HN -0.059 8.235 8.290 0.007 0.000 0.552 473 E N -0.359 119.851 120.200 0.017 0.000 3.575 473 E HA 0.142 4.505 4.350 0.022 0.000 0.201 473 E C -0.963 175.660 176.600 0.039 0.000 0.999 473 E CA -1.510 54.904 56.400 0.023 0.000 1.315 473 E CB 0.740 30.450 29.700 0.016 0.000 1.146 473 E HN 0.117 8.487 8.360 0.016 0.000 0.453 474 I N 1.683 122.285 120.570 0.054 0.000 3.192 474 I HA -0.430 4.054 4.170 0.106 -0.251 0.314 474 I C -0.345 175.834 176.117 0.103 0.000 1.243 474 I CA 1.082 62.443 61.300 0.101 0.000 1.404 474 I CB -0.448 37.629 38.000 0.128 0.000 1.374 474 I HN -0.067 8.169 8.210 0.043 0.000 0.522 475 K N 8.801 129.258 120.400 0.095 0.000 2.248 475 K HA 0.149 4.510 4.320 0.069 0.000 0.281 475 K C -1.053 175.612 176.600 0.107 0.000 1.054 475 K CA -1.194 55.139 56.287 0.078 0.000 0.903 475 K CB 1.203 33.731 32.500 0.046 0.000 1.077 475 K HN -0.441 7.902 8.250 0.085 -0.042 0.474 476 I N 6.231 126.864 120.570 0.106 0.000 2.395 476 I HA 0.111 4.613 4.170 0.174 -0.227 0.289 476 I C -0.612 175.532 176.117 0.045 0.000 1.023 476 I CA -0.626 60.742 61.300 0.113 0.000 1.350 476 I CB 0.516 38.585 38.000 0.115 0.000 1.409 476 I HN 0.412 8.674 8.210 0.088 0.000 0.507 477 N N 6.550 125.265 118.700 0.024 0.000 2.437 477 N HA 0.142 4.879 4.740 -0.006 0.000 0.259 477 N C 0.208 175.688 175.510 -0.051 0.000 0.983 477 N CA -1.016 52.027 53.050 -0.012 0.000 0.937 477 N CB 2.464 40.944 38.487 -0.013 0.000 1.122 477 N HN -0.183 8.114 8.380 0.049 0.112 0.499 478 E N 5.899 126.071 120.200 -0.047 0.000 2.401 478 E HA -0.337 3.957 4.350 -0.094 0.000 0.199 478 E C 0.709 177.271 176.600 -0.063 0.000 1.023 478 E CA 2.377 58.738 56.400 -0.064 0.000 0.859 478 E CB -0.411 29.265 29.700 -0.040 0.000 0.780 478 E HN 0.668 9.011 8.360 -0.029 0.000 0.523 479 E N -3.688 116.481 120.200 -0.051 0.000 2.284 479 E HA -0.337 3.991 4.350 -0.036 0.000 0.200 479 E C 0.042 176.607 176.600 -0.058 0.000 1.008 479 E CA 1.750 58.123 56.400 -0.045 0.000 0.829 479 E CB -0.043 29.634 29.700 -0.039 0.000 0.744 479 E HN -0.536 7.944 8.360 -0.043 -0.146 0.491 480 A N -3.378 119.391 122.820 -0.085 0.000 2.132 480 A HA 0.039 4.306 4.320 -0.088 0.000 0.147 480 A C -2.170 175.289 177.584 -0.207 0.000 1.544 480 A CA 0.786 52.757 52.037 -0.111 0.000 2.713 480 A CB 1.039 19.984 19.000 -0.093 0.000 2.837 480 A HN -0.552 7.461 8.150 -0.093 0.081 1.214 481 K N -1.357 118.876 120.400 -0.279 0.000 3.218 481 K HA 0.304 4.275 4.320 -0.581 0.000 0.187 481 K C -1.552 174.828 176.600 -0.366 0.000 1.186 481 K CA -0.875 55.015 56.287 -0.662 0.000 0.827 481 K CB -0.016 31.718 32.500 -1.277 0.000 1.083 481 K HN 0.068 8.208 8.250 -0.183 0.000 0.583 482 T N -1.665 112.855 114.554 -0.058 0.000 2.880 482 T HA 0.429 5.090 4.350 0.319 -0.120 0.279 482 T C -1.049 173.911 174.700 0.432 0.000 0.990 482 T CA -2.239 59.970 62.100 0.181 0.000 0.938 482 T CB 2.485 71.344 68.868 -0.015 0.000 1.206 482 T HN -0.407 7.770 8.240 -0.105 0.000 0.573 483 F N -5.677 114.361 119.950 0.148 0.000 2.689 483 F HA 0.589 5.366 4.527 0.087 -0.198 0.332 483 F C -2.003 173.825 175.800 0.045 0.000 1.209 483 F CA -2.353 55.711 58.000 0.108 0.000 1.028 483 F CB 1.649 40.729 39.000 0.133 0.000 1.291 483 F HN 0.188 8.272 8.300 -0.360 0.000 0.500 484 E N 3.980 124.222 120.200 0.069 0.000 2.152 484 E HA 0.225 4.523 4.350 -0.087 0.000 0.285 484 E C -1.432 175.165 176.600 -0.006 0.000 1.043 484 E CA -0.012 56.378 56.400 -0.017 0.000 0.839 484 E CB 1.433 31.135 29.700 0.004 0.000 1.069 484 E HN 0.563 8.930 8.360 0.116 0.062 0.399 485 L N 4.859 126.036 121.223 -0.077 0.000 2.424 485 L HA 0.356 4.683 4.340 -0.021 0.000 0.258 485 L C -0.665 176.152 176.870 -0.088 0.000 0.995 485 L CA -1.055 53.748 54.840 -0.062 0.000 0.821 485 L CB 3.069 45.095 42.059 -0.054 0.000 1.383 485 L HN -0.118 8.021 8.230 -0.152 0.000 0.410 486 G N 4.265 113.033 108.800 -0.052 0.000 2.646 486 G HA2 -0.374 3.568 3.960 -0.029 0.000 0.324 486 G HA3 -0.374 3.663 3.960 -0.046 -0.105 0.324 486 G C -0.620 174.251 174.900 -0.048 0.000 1.195 486 G CA 1.228 46.302 45.100 -0.043 0.000 0.976 486 G HN 0.441 8.710 8.290 -0.034 0.000 0.546 487 G N 1.316 110.079 108.800 -0.062 0.000 4.100 487 G HA2 0.182 4.092 3.960 -0.084 0.000 0.294 487 G HA3 0.182 4.055 3.960 -0.145 0.000 0.294 487 G C -1.651 173.146 174.900 -0.172 0.000 1.040 487 G CA -0.189 44.842 45.100 -0.114 0.000 0.829 487 G HN 0.272 8.533 8.290 -0.048 0.000 0.505 488 H N -0.424 118.623 119.070 -0.038 0.000 3.046 488 H HA 0.211 4.783 4.556 0.027 0.000 0.361 488 H C -1.901 173.401 175.328 -0.043 0.000 1.235 488 H CA -0.629 55.426 56.048 0.011 0.000 1.146 488 H CB 4.253 34.096 29.762 0.134 0.000 1.859 488 H HN -0.003 8.273 8.280 -0.007 0.000 0.548 489 T N 5.426 120.095 114.554 0.192 0.000 2.770 489 T HA 0.207 4.508 4.350 -0.081 0.000 0.297 489 T C -1.334 173.408 174.700 0.070 0.000 0.997 489 T CA -0.194 61.922 62.100 0.028 0.000 0.949 489 T CB 0.470 69.344 68.868 0.009 0.000 0.941 489 T HN 0.214 8.620 8.240 0.277 0.000 0.457 490 F N 8.491 128.079 119.950 -0.603 0.000 2.413 490 F HA 0.098 4.351 4.527 -0.456 0.000 0.359 490 F C -1.415 173.959 175.800 -0.709 0.000 1.122 490 F CA -2.671 54.856 58.000 -0.788 0.000 1.160 490 F CB -0.083 38.089 39.000 -1.380 0.000 1.146 490 F HN -0.058 7.975 8.300 -0.445 0.000 0.514 491 A N 3.195 125.901 122.820 -0.190 0.000 2.303 491 A HA 0.257 4.543 4.320 -0.056 0.000 0.317 491 A C -0.530 177.039 177.584 -0.024 0.000 1.149 491 A CA -1.954 50.030 52.037 -0.088 0.000 0.822 491 A CB 2.249 21.194 19.000 -0.091 0.000 1.131 491 A HN 0.223 8.258 8.150 -0.192 0.000 0.493 492 E N 3.349 123.565 120.200 0.027 0.000 2.443 492 E HA -0.223 4.148 4.350 0.035 0.000 0.310 492 E C -0.795 175.700 176.600 -0.175 0.000 1.202 492 E CA 0.754 57.141 56.400 -0.021 0.000 1.301 492 E CB -2.175 27.511 29.700 -0.023 0.000 1.104 492 E HN 0.640 8.915 8.360 0.011 0.092 0.487 493 G N 3.031 111.718 108.800 -0.189 0.000 4.983 493 G HA2 0.054 3.880 3.960 -0.222 0.000 0.209 493 G HA3 0.054 3.940 3.960 -0.122 0.000 0.209 493 G C -1.560 173.245 174.900 -0.158 0.000 0.863 493 G CA 0.157 45.150 45.100 -0.178 0.000 0.793 493 G HN 0.575 8.714 8.290 -0.157 0.057 0.341 494 D N -0.860 119.427 120.400 -0.188 0.000 2.798 494 D HA 0.248 4.822 4.640 -0.110 0.000 0.308 494 D C -2.595 173.620 176.300 -0.142 0.000 1.187 494 D CA -1.209 52.696 54.000 -0.159 0.000 1.033 494 D CB 3.519 44.182 40.800 -0.228 0.000 1.445 494 D HN -0.699 7.544 8.370 -0.211 0.000 0.550 495 Y N -1.686 118.498 120.300 -0.194 0.000 2.341 495 Y HA 0.094 4.587 4.550 -0.095 0.000 0.338 495 Y C -1.498 174.269 175.900 -0.221 0.000 0.965 495 Y CA -1.010 57.002 58.100 -0.148 0.000 1.108 495 Y CB 1.682 40.081 38.460 -0.102 0.000 1.180 495 Y HN 0.004 8.265 8.280 -0.031 0.000 0.458 496 I N 1.597 122.304 120.570 0.229 0.000 3.074 496 I HA 0.679 4.870 4.170 -0.106 -0.084 0.310 496 I C -2.588 173.635 176.117 0.177 0.000 1.153 496 I CA -2.156 59.171 61.300 0.045 0.000 0.993 496 I CB 4.841 42.819 38.000 -0.035 0.000 1.237 496 I HN 0.005 8.375 8.210 0.267 0.000 0.443 497 S N 2.206 117.983 115.700 0.129 0.000 2.707 497 S HA 0.538 5.277 4.470 0.190 -0.155 0.312 497 S C -1.529 173.208 174.600 0.227 0.000 1.116 497 S CA -0.591 57.722 58.200 0.188 0.000 1.078 497 S CB 1.295 64.616 63.200 0.201 0.000 0.997 497 S HN 0.433 8.658 8.310 0.046 0.113 0.477 498 L N 6.452 127.788 121.223 0.189 0.000 2.325 498 L HA 0.438 4.905 4.340 0.212 0.000 0.278 498 L C -2.425 174.521 176.870 0.127 0.000 1.023 498 L CA -1.208 53.736 54.840 0.174 0.000 0.811 498 L CB 3.096 45.244 42.059 0.149 0.000 1.249 498 L HN -0.018 8.311 8.230 0.165 0.000 0.431 499 D N 4.164 124.632 120.400 0.114 0.000 2.340 499 D HA 0.254 4.939 4.640 0.074 0.000 0.251 499 D C -0.155 176.178 176.300 0.054 0.000 1.080 499 D CA 0.158 54.204 54.000 0.077 0.000 0.971 499 D CB 1.999 42.838 40.800 0.066 0.000 1.137 499 D HN 0.235 8.580 8.370 0.130 0.103 0.475 500 G N -1.259 107.565 108.800 0.040 0.000 2.770 500 G HA2 0.279 4.253 3.960 0.025 0.000 0.298 500 G HA3 0.279 4.323 3.960 0.024 -0.069 0.298 500 G C -1.361 173.551 174.900 0.021 0.000 1.534 500 G CA 0.132 45.248 45.100 0.027 0.000 1.046 500 G HN 0.014 8.328 8.290 0.040 0.000 0.548 501 S N 2.426 118.137 115.700 0.018 0.000 3.446 501 S HA 0.044 4.520 4.470 0.010 0.000 0.129 501 S C -0.937 173.670 174.600 0.011 0.000 0.819 501 S CA 1.601 59.809 58.200 0.013 0.000 1.474 501 S CB 0.201 63.409 63.200 0.014 0.000 1.037 501 S HN 0.348 8.749 8.310 0.019 -0.079 0.680 502 T N 0.162 114.724 114.554 0.013 0.000 3.310 502 T HA 0.044 4.399 4.350 0.008 0.000 0.266 502 T C -1.301 173.408 174.700 0.014 0.000 0.842 502 T CA -0.024 62.083 62.100 0.012 0.000 0.815 502 T CB 1.015 69.889 68.868 0.011 0.000 1.247 502 T HN -0.387 7.863 8.240 0.017 0.000 0.697 503 G N 0.912 109.724 108.800 0.020 0.000 2.851 503 G HA2 -0.291 3.685 3.960 0.026 0.000 0.272 503 G HA3 -0.291 3.679 3.960 0.017 0.000 0.272 503 G C -1.208 173.712 174.900 0.033 0.000 1.100 503 G CA 0.136 45.250 45.100 0.023 0.000 1.197 503 G HN -0.065 8.309 8.290 0.022 -0.071 0.561 504 K N 1.390 121.820 120.400 0.049 0.000 2.613 504 K HA 0.245 4.601 4.320 0.060 0.000 0.248 504 K C -1.338 175.328 176.600 0.110 0.000 0.959 504 K CA -0.919 55.408 56.287 0.066 0.000 0.855 504 K CB 2.863 35.394 32.500 0.052 0.000 1.143 504 K HN -0.632 7.649 8.250 0.051 0.000 0.437 505 I N 4.646 125.294 120.570 0.130 0.000 2.532 505 I HA -0.052 4.239 4.170 0.202 0.000 0.292 505 I C -1.786 174.521 176.117 0.317 0.000 1.014 505 I CA 0.238 61.658 61.300 0.201 0.000 1.340 505 I CB 1.712 39.813 38.000 0.169 0.000 1.422 505 I HN -0.167 8.103 8.210 0.101 0.000 0.528 506 Y N 7.400 127.823 120.300 0.205 0.000 2.625 506 Y HA 0.226 4.913 4.550 0.227 0.000 0.338 506 Y C -2.550 173.494 175.900 0.241 0.000 1.123 506 Y CA -1.692 56.532 58.100 0.208 0.000 1.046 506 Y CB 4.472 43.005 38.460 0.121 0.000 1.299 506 Y HN 0.234 8.640 8.280 0.361 0.090 0.464 507 K N 1.708 121.595 120.400 -0.855 0.000 2.295 507 K HA 0.120 4.293 4.320 -0.355 -0.065 0.239 507 K C -0.849 175.260 176.600 -0.819 0.000 0.991 507 K CA -1.499 54.396 56.287 -0.653 0.000 0.845 507 K CB 2.956 35.117 32.500 -0.565 0.000 1.197 507 K HN 0.061 7.387 8.250 -1.540 0.000 0.441 508 G N 0.826 109.382 108.800 -0.407 0.000 3.137 508 G HA2 -0.269 3.546 3.960 -0.242 0.000 0.686 508 G HA3 -0.269 3.535 3.960 -0.261 0.000 0.686 508 G C -1.764 173.040 174.900 -0.161 0.000 0.988 508 G CA -0.406 44.530 45.100 -0.273 0.000 0.789 508 G HN -0.342 7.757 8.290 -0.318 0.000 0.544 509 D N 0.681 120.944 120.400 -0.228 0.000 2.412 509 D HA -0.197 4.376 4.640 -0.110 0.000 0.257 509 D C 0.868 177.153 176.300 -0.026 0.000 1.217 509 D CA 0.083 53.981 54.000 -0.171 0.000 0.897 509 D CB 0.300 40.902 40.800 -0.329 0.000 1.132 509 D HN 0.010 8.179 8.370 -0.336 0.000 0.493 510 I N 3.507 124.120 120.570 0.071 0.000 3.246 510 I HA -0.237 4.009 4.170 0.127 0.000 0.280 510 I C 0.132 176.264 176.117 0.026 0.000 1.239 510 I CA 0.863 62.216 61.300 0.089 0.000 1.336 510 I CB 0.221 38.276 38.000 0.091 0.000 1.383 510 I HN 0.078 8.346 8.210 0.096 0.000 0.617 511 E N 0.000 120.212 120.200 0.020 0.000 2.725 511 E HA 0.000 4.351 4.350 0.002 0.000 0.291 511 E CA 0.000 56.403 56.400 0.004 0.000 0.976 511 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 511 E HN 0.000 8.376 8.360 0.027 0.000 0.440