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 2qyi_1_C DATA FIRST_RESID 316 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcGYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGAQKNKP GVYTKVcNYV SWIKQTIASN 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 316 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 316 I C 0.000 176.099 176.117 -0.029 0.000 1.063 316 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 316 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 317 V N 4.511 124.423 119.914 -0.005 0.000 2.459 317 V HA 0.731 4.852 4.120 0.001 0.000 0.295 317 V C 0.957 177.056 176.094 0.008 0.000 1.029 317 V CA 0.495 62.790 62.300 -0.008 0.000 0.874 317 V CB 1.346 33.166 31.823 -0.004 0.000 0.985 317 V HN 1.108 9.298 8.190 -0.000 0.000 0.438 318 G N 3.413 112.213 108.800 -0.001 0.000 2.143 318 G HA2 -0.143 3.818 3.960 0.001 0.000 0.249 318 G HA3 -0.143 3.818 3.960 0.001 0.000 0.249 318 G C 0.481 175.401 174.900 0.033 0.000 0.981 318 G CA 0.140 45.241 45.100 0.001 0.000 0.665 318 G HN 1.307 9.597 8.290 -0.000 0.000 0.528 319 G N -0.703 108.117 108.800 0.033 0.000 2.531 319 G HA2 0.834 4.794 3.960 0.001 0.000 0.281 319 G HA3 0.834 4.794 3.960 0.001 0.000 0.281 319 G C -0.286 174.687 174.900 0.121 0.000 1.382 319 G CA -0.289 44.849 45.100 0.063 0.000 1.045 319 G HN 1.300 9.590 8.290 -0.000 0.000 0.533 320 Y N -3.434 116.846 120.300 -0.034 0.000 2.638 320 Y HA 0.696 5.247 4.550 0.001 0.000 0.339 320 Y C -0.097 175.778 175.900 -0.041 0.000 1.084 320 Y CA -1.510 56.571 58.100 -0.033 0.000 1.068 320 Y CB 0.532 38.976 38.460 -0.028 0.000 1.294 320 Y HN 0.403 8.683 8.280 -0.000 0.000 0.480 321 T N 1.724 116.293 114.554 0.025 0.000 2.799 321 T HA 0.108 4.458 4.350 0.001 0.000 0.296 321 T C 0.828 175.485 174.700 -0.072 0.000 0.947 321 T CA -0.250 61.812 62.100 -0.063 0.000 1.141 321 T CB 0.165 69.041 68.868 0.014 0.000 0.891 321 T HN 0.910 9.150 8.240 -0.000 0.000 0.533 322 c N 2.808 121.264 118.600 -0.239 0.000 2.413 322 c HA 0.340 4.911 4.570 0.001 0.000 0.277 322 c C 1.660 175.743 174.090 -0.011 0.000 1.228 322 c CA 0.497 56.719 56.329 -0.180 0.000 1.731 322 c CB -1.552 40.809 42.510 -0.249 0.000 2.042 322 c HN 1.197 9.427 8.230 -0.000 0.000 0.468 323 G N -0.981 107.801 108.800 -0.029 0.000 2.764 323 G HA2 0.477 4.438 3.960 0.001 0.000 0.678 323 G HA3 0.477 4.438 3.960 0.001 0.000 0.678 323 G C -0.570 174.323 174.900 -0.012 0.000 1.341 323 G CA -0.468 44.635 45.100 0.004 0.000 0.836 323 G HN 0.975 9.265 8.290 -0.000 0.000 0.632 324 A N 2.120 124.944 122.820 0.007 0.000 2.587 324 A HA 0.437 4.758 4.320 0.001 0.000 0.235 324 A C 1.498 179.082 177.584 0.001 0.000 1.044 324 A CA 1.107 53.152 52.037 0.014 0.000 0.754 324 A CB -0.095 18.921 19.000 0.026 0.000 0.968 324 A HN 2.023 10.173 8.150 -0.000 0.000 0.509 325 N N 0.825 119.526 118.700 0.002 0.000 2.666 325 N HA -0.201 4.540 4.740 0.001 0.000 0.248 325 N C 0.868 176.355 175.510 -0.039 0.000 1.118 325 N CA 1.532 54.575 53.050 -0.012 0.000 0.722 325 N CB -1.329 37.163 38.487 0.009 0.000 1.050 325 N HN 0.900 9.280 8.380 -0.000 0.000 0.550 326 T N -1.305 113.212 114.554 -0.061 0.000 3.043 326 T HA 0.110 4.460 4.350 0.001 0.000 0.263 326 T C 0.800 175.425 174.700 -0.125 0.000 1.094 326 T CA 0.695 62.759 62.100 -0.061 0.000 1.127 326 T CB 0.275 69.119 68.868 -0.041 0.000 0.905 326 T HN 0.101 8.341 8.240 -0.000 0.000 0.490 327 V N 4.497 124.272 119.914 -0.232 0.000 2.294 327 V HA 0.296 4.416 4.120 0.001 0.000 0.258 327 V C -1.393 174.390 176.094 -0.518 0.000 1.080 327 V CA -1.322 60.681 62.300 -0.496 0.000 1.128 327 V CB 0.829 32.307 31.823 -0.575 0.000 1.323 327 V HN 0.300 8.490 8.190 -0.000 0.000 0.498 328 P HA -0.220 4.200 4.420 -0.000 0.000 0.219 328 P C 1.106 178.380 177.300 -0.044 0.000 1.144 328 P CA 1.763 64.803 63.100 -0.099 0.000 0.806 328 P CB 0.066 31.770 31.700 0.007 0.000 0.771 329 Y N -1.006 119.312 120.300 0.031 0.000 2.510 329 Y HA 0.323 4.873 4.550 0.001 0.000 0.273 329 Y C 1.340 177.268 175.900 0.047 0.000 1.119 329 Y CA -0.925 57.200 58.100 0.040 0.000 1.286 329 Y CB -1.501 36.979 38.460 0.033 0.000 1.061 329 Y HN -0.138 8.142 8.280 -0.000 0.000 0.542 330 Q N 2.953 122.615 119.800 -0.231 0.000 2.271 330 Q HA 0.360 4.700 4.340 0.001 0.000 0.273 330 Q C -0.276 175.786 176.000 0.103 0.000 1.051 330 Q CA -0.269 55.485 55.803 -0.082 0.000 0.901 330 Q CB 0.824 29.372 28.738 -0.316 0.000 1.174 330 Q HN 0.379 8.649 8.270 -0.000 0.000 0.385 331 V N 0.893 120.919 119.914 0.187 0.000 3.177 331 V HA 0.889 5.010 4.120 0.001 0.000 0.319 331 V C -0.537 175.743 176.094 0.309 0.000 1.125 331 V CA -0.687 61.738 62.300 0.208 0.000 1.029 331 V CB 1.949 33.843 31.823 0.118 0.000 1.119 331 V HN 0.698 8.888 8.190 -0.000 0.000 0.452 332 S N 0.684 116.462 115.700 0.130 0.000 2.557 332 S HA 0.695 5.165 4.470 0.001 0.000 0.291 332 S C -0.993 173.533 174.600 -0.123 0.000 1.116 332 S CA -0.736 57.487 58.200 0.038 0.000 0.992 332 S CB 0.961 63.923 63.200 -0.396 0.000 1.028 332 S HN 0.802 9.112 8.310 -0.000 0.000 0.484 333 L N 5.009 126.076 121.223 -0.260 0.000 2.276 333 L HA 0.533 4.874 4.340 0.001 0.000 0.286 333 L C 0.651 177.205 176.870 -0.527 0.000 1.061 333 L CA -0.641 53.903 54.840 -0.493 0.000 0.807 333 L CB 0.913 42.455 42.059 -0.862 0.000 1.177 333 L HN 0.650 8.880 8.230 -0.000 0.000 0.429 338 G N 0.304 109.044 108.800 -0.101 0.000 3.180 338 G HA2 0.015 3.975 3.960 0.001 0.000 0.197 338 G HA3 0.015 3.975 3.960 0.001 0.000 0.197 338 G C -0.343 174.288 174.900 -0.449 0.000 1.149 338 G CA 0.112 45.051 45.100 -0.268 0.000 0.847 338 G HN 0.602 8.892 8.290 -0.000 0.000 0.469 339 Y N -0.566 119.736 120.300 0.002 0.000 2.715 339 Y HA 0.674 5.225 4.550 0.001 0.000 0.331 339 Y C 0.086 176.023 175.900 0.063 0.000 1.197 339 Y CA -0.897 57.207 58.100 0.006 0.000 1.079 339 Y CB 1.157 39.617 38.460 0.000 0.000 1.298 339 Y HN 0.310 8.590 8.280 -0.000 0.000 0.477 340 H N 1.119 120.265 119.070 0.126 0.000 2.767 340 H HA 0.204 4.761 4.556 0.001 0.000 0.316 340 H C -0.232 175.164 175.328 0.113 0.000 1.059 340 H CA -0.325 55.709 56.048 -0.023 0.000 1.461 340 H CB 0.356 30.011 29.762 -0.179 0.000 1.475 340 H HN 0.521 8.801 8.280 -0.000 0.000 0.531 341 F N 0.859 120.427 119.950 -0.637 0.000 2.834 341 F HA 0.446 4.974 4.527 0.001 0.000 0.332 341 F C -0.516 175.015 175.800 -0.449 0.000 1.056 341 F CA -0.788 56.946 58.000 -0.444 0.000 1.178 341 F CB 0.001 38.883 39.000 -0.197 0.000 1.037 341 F HN 0.432 8.732 8.300 -0.000 0.000 0.580 342 c N 0.910 118.870 118.600 -1.066 0.000 3.239 342 c HA 0.742 5.313 4.570 0.001 0.000 0.329 342 c C 0.773 174.763 174.090 -0.166 0.000 1.252 342 c CA -0.706 55.339 56.329 -0.474 0.000 1.323 342 c CB 1.073 43.353 42.510 -0.384 0.000 1.663 342 c HN 0.709 8.939 8.230 -0.000 0.000 0.487 343 G N 0.334 109.212 108.800 0.131 0.000 2.543 343 G HA2 0.749 4.709 3.960 0.001 0.000 0.290 343 G HA3 0.749 4.709 3.960 0.001 0.000 0.290 343 G C -0.131 174.836 174.900 0.112 0.000 1.310 343 G CA 0.279 45.538 45.100 0.264 0.000 1.025 343 G HN 1.473 9.763 8.290 -0.000 0.000 0.502 344 G N -2.072 106.814 108.800 0.143 0.000 2.547 344 G HA2 0.490 4.451 3.960 0.001 0.000 0.291 344 G HA3 0.490 4.451 3.960 0.001 0.000 0.291 344 G C -1.350 173.641 174.900 0.151 0.000 1.471 344 G CA -0.327 44.838 45.100 0.109 0.000 0.798 344 G HN 0.803 9.093 8.290 -0.000 0.000 0.504 345 S N -0.247 115.545 115.700 0.153 0.000 2.605 345 S HA 0.436 4.907 4.470 0.001 0.000 0.308 345 S C -0.493 174.209 174.600 0.170 0.000 1.113 345 S CA -0.505 57.812 58.200 0.196 0.000 1.049 345 S CB 1.550 64.850 63.200 0.167 0.000 1.001 345 S HN 0.762 9.072 8.310 -0.000 0.000 0.480 346 L N 5.714 127.053 121.223 0.194 0.000 2.485 346 L HA 0.334 4.675 4.340 0.001 0.000 0.279 346 L C 0.744 177.699 176.870 0.142 0.000 1.124 346 L CA 0.328 55.266 54.840 0.162 0.000 0.888 346 L CB -0.225 41.930 42.059 0.159 0.000 1.217 346 L HN 0.795 9.025 8.230 -0.000 0.000 0.464 347 I N 1.724 122.374 120.570 0.134 0.000 3.860 347 I HA 0.322 4.493 4.170 0.001 0.000 0.319 347 I C 0.227 176.403 176.117 0.097 0.000 1.279 347 I CA -0.070 61.288 61.300 0.097 0.000 1.220 347 I CB -0.275 37.773 38.000 0.081 0.000 1.027 347 I HN 0.692 8.902 8.210 -0.000 0.000 0.428 348 N N 0.565 119.344 118.700 0.133 0.000 3.545 348 N HA -0.062 4.678 4.740 0.001 0.000 0.227 348 N C 0.119 175.712 175.510 0.138 0.000 1.380 348 N CA 0.173 53.299 53.050 0.127 0.000 0.892 348 N CB 0.826 39.394 38.487 0.134 0.000 1.441 348 N HN -0.027 8.353 8.380 -0.000 0.000 0.497 349 S N -0.518 115.247 115.700 0.108 0.000 2.584 349 S HA -0.104 4.367 4.470 0.001 0.000 0.240 349 S C 0.588 175.227 174.600 0.064 0.000 0.975 349 S CA 1.131 59.379 58.200 0.080 0.000 0.949 349 S CB -0.461 62.775 63.200 0.060 0.000 0.761 349 S HN 0.619 8.929 8.310 -0.000 0.000 0.536 350 Q N -1.616 118.249 119.800 0.108 0.000 2.210 350 Q HA 0.272 4.613 4.340 0.001 0.000 0.252 350 Q C -0.954 174.905 176.000 -0.235 0.000 0.811 350 Q CA -0.129 55.654 55.803 -0.034 0.000 0.953 350 Q CB 0.623 29.375 28.738 0.024 0.000 1.136 350 Q HN 0.644 8.914 8.270 -0.000 0.000 0.491 351 W N 0.538 121.842 121.300 0.006 0.000 2.844 351 W HA 0.616 5.277 4.660 0.001 0.000 0.340 351 W C -0.727 175.803 176.519 0.019 0.000 1.093 351 W CA -0.645 56.701 57.345 0.003 0.000 1.212 351 W CB 1.380 30.829 29.460 -0.019 0.000 1.422 351 W HN -0.356 7.824 8.180 -0.000 0.000 0.515 352 V N 2.614 122.682 119.914 0.257 0.000 2.876 352 V HA 0.635 4.755 4.120 0.001 0.000 0.312 352 V C -1.065 175.144 176.094 0.192 0.000 1.085 352 V CA -1.242 61.164 62.300 0.177 0.000 0.945 352 V CB 1.893 33.777 31.823 0.102 0.000 1.017 352 V HN 0.334 8.524 8.190 -0.000 0.000 0.428 353 V N 3.101 123.110 119.914 0.158 0.000 2.487 353 V HA 0.895 5.015 4.120 0.001 0.000 0.298 353 V C -0.254 175.911 176.094 0.118 0.000 1.028 353 V CA 0.479 62.870 62.300 0.151 0.000 0.860 353 V CB 1.741 33.652 31.823 0.147 0.000 0.991 353 V HN 1.071 9.261 8.190 -0.000 0.000 0.427 354 S N 4.862 120.619 115.700 0.096 0.000 2.903 354 S HA 0.913 5.384 4.470 0.001 0.000 0.314 354 S C -0.108 174.501 174.600 0.015 0.000 1.177 354 S CA -0.003 58.227 58.200 0.050 0.000 0.859 354 S CB 1.616 64.823 63.200 0.012 0.000 1.265 354 S HN 1.666 9.976 8.310 -0.000 0.000 0.584 355 A N 0.339 123.120 122.820 -0.065 0.000 2.271 355 A HA 0.754 5.074 4.320 0.001 0.000 0.288 355 A C 1.194 178.639 177.584 -0.232 0.000 1.094 355 A CA 0.223 52.172 52.037 -0.146 0.000 0.828 355 A CB 0.048 18.888 19.000 -0.267 0.000 1.091 355 A HN 1.329 9.479 8.150 -0.000 0.000 0.493 356 A N 0.161 122.785 122.820 -0.326 0.000 1.930 356 A HA -0.058 4.263 4.320 0.001 0.000 0.215 356 A C 1.681 178.956 177.584 -0.515 0.000 1.176 356 A CA 1.475 53.188 52.037 -0.539 0.000 0.632 356 A CB -0.882 17.444 19.000 -1.123 0.000 0.819 356 A HN 1.036 9.186 8.150 -0.000 0.000 0.445 357 H N -2.152 116.714 119.070 -0.340 0.000 2.563 357 H HA 0.041 4.598 4.556 0.001 0.000 0.272 357 H C 0.973 176.341 175.328 0.066 0.000 1.005 357 H CA 1.050 57.070 56.048 -0.047 0.000 1.171 357 H CB -0.666 29.148 29.762 0.086 0.000 1.351 357 H HN 0.361 8.641 8.280 -0.000 0.000 0.602 358 c N 1.195 119.584 118.600 -0.350 0.000 2.693 358 c HA 0.109 4.680 4.570 0.001 0.000 0.286 358 c C 0.600 174.759 174.090 0.114 0.000 1.277 358 c CA -0.698 55.579 56.329 -0.087 0.000 1.705 358 c CB -2.272 40.141 42.510 -0.162 0.000 1.879 358 c HN 0.547 8.777 8.230 -0.000 0.000 0.607 359 Y N 2.994 123.283 120.300 -0.018 0.000 2.526 359 Y HA 0.341 4.892 4.550 0.001 0.000 0.330 359 Y C 0.375 176.282 175.900 0.011 0.000 1.156 359 Y CA 0.897 59.007 58.100 0.017 0.000 1.419 359 Y CB 0.052 38.510 38.460 -0.004 0.000 1.250 359 Y HN 0.241 8.521 8.280 -0.000 0.000 0.540 360 K N 2.234 122.097 120.400 -0.895 0.000 2.509 360 K HA 0.294 4.615 4.320 0.001 0.000 0.266 360 K C -0.205 175.868 176.600 -0.877 0.000 0.987 360 K CA -0.366 55.489 56.287 -0.719 0.000 0.868 360 K CB 2.084 34.301 32.500 -0.472 0.000 1.421 360 K HN 0.549 8.799 8.250 -0.000 0.000 0.444 361 S N -1.215 114.205 115.700 -0.467 0.000 2.568 361 S HA 0.184 4.654 4.470 0.001 0.000 0.232 361 S C 0.664 175.171 174.600 -0.154 0.000 0.975 361 S CA -0.082 57.958 58.200 -0.266 0.000 0.949 361 S CB 0.450 63.603 63.200 -0.078 0.000 0.829 361 S HN 0.744 9.054 8.310 -0.000 0.000 0.479 362 G N 1.301 110.004 108.800 -0.162 0.000 4.683 362 G HA2 0.408 4.369 3.960 0.001 0.000 0.273 362 G HA3 0.408 4.369 3.960 0.001 0.000 0.273 362 G C -0.123 174.732 174.900 -0.075 0.000 1.065 362 G CA -0.567 44.471 45.100 -0.102 0.000 0.837 362 G HN 0.473 8.763 8.290 -0.000 0.000 0.526 363 I N 1.134 121.666 120.570 -0.064 0.000 2.598 363 I HA 0.102 4.273 4.170 0.001 0.000 0.284 363 I C 0.464 176.561 176.117 -0.033 0.000 1.140 363 I CA 0.270 61.574 61.300 0.006 0.000 1.420 363 I CB 1.196 39.207 38.000 0.019 0.000 1.387 363 I HN 0.152 8.362 8.210 -0.000 0.000 0.553 364 Q N 6.244 126.018 119.800 -0.044 0.000 2.322 364 Q HA 0.462 4.803 4.340 0.001 0.000 0.265 364 Q C -1.518 174.397 176.000 -0.142 0.000 0.985 364 Q CA -0.730 55.015 55.803 -0.097 0.000 0.849 364 Q CB 2.005 30.659 28.738 -0.139 0.000 1.274 364 Q HN 0.514 8.784 8.270 -0.000 0.000 0.449 365 V N 5.109 124.953 119.914 -0.117 0.000 2.407 365 V HA 0.422 4.543 4.120 0.001 0.000 0.278 365 V C -0.143 175.863 176.094 -0.146 0.000 1.037 365 V CA -0.638 61.593 62.300 -0.115 0.000 0.900 365 V CB 1.205 32.998 31.823 -0.050 0.000 0.983 365 V HN 0.714 8.904 8.190 -0.000 0.000 0.459 366 R N 5.405 125.780 120.500 -0.209 0.000 2.215 366 R HA 0.605 4.945 4.340 0.001 0.000 0.336 366 R C -1.092 175.219 176.300 0.017 0.000 0.996 366 R CA -0.499 55.472 56.100 -0.214 0.000 0.847 366 R CB 1.117 31.146 30.300 -0.451 0.000 1.127 366 R HN 0.440 8.710 8.270 -0.000 0.000 0.465 370 E N -0.252 120.045 120.200 0.162 0.000 2.249 370 E HA 0.564 4.915 4.350 0.001 0.000 0.263 370 E C -0.222 176.535 176.600 0.261 0.000 0.950 370 E CA -0.565 55.949 56.400 0.190 0.000 0.827 370 E CB 3.021 32.806 29.700 0.142 0.000 1.220 370 E HN 0.188 8.548 8.360 -0.000 0.000 0.411 371 D N -0.342 120.200 120.400 0.237 0.000 2.845 371 D HA -0.057 4.583 4.640 0.001 0.000 0.155 371 D C -0.367 176.111 176.300 0.297 0.000 1.490 371 D CA -0.149 54.006 54.000 0.259 0.000 1.548 371 D CB 0.174 41.050 40.800 0.127 0.000 1.523 371 D HN 0.245 8.615 8.370 -0.000 0.000 0.233 372 N N 1.588 120.375 118.700 0.146 0.000 2.439 372 N HA 0.103 4.844 4.740 0.001 0.000 0.243 372 N C 1.270 176.781 175.510 0.000 0.000 1.088 372 N CA -0.078 53.026 53.050 0.091 0.000 0.940 372 N CB 0.462 38.988 38.487 0.065 0.000 1.180 372 N HN 0.476 8.856 8.380 -0.000 0.000 0.505 373 I N 0.490 120.973 120.570 -0.144 0.000 3.241 373 I HA -0.060 4.111 4.170 0.001 0.000 0.280 373 I C 0.118 176.165 176.117 -0.117 0.000 1.320 373 I CA 0.862 61.988 61.300 -0.289 0.000 1.413 373 I CB -0.216 37.365 38.000 -0.698 0.000 1.060 373 I HN 0.277 8.487 8.210 -0.000 0.000 0.500 374 N N -0.007 118.671 118.700 -0.037 0.000 2.205 374 N HA 0.278 5.018 4.740 0.001 0.000 0.201 374 N C -0.664 174.866 175.510 0.033 0.000 1.128 374 N CA -0.120 52.940 53.050 0.017 0.000 0.867 374 N CB 1.374 39.879 38.487 0.031 0.000 0.996 374 N HN 0.115 8.495 8.380 -0.000 0.000 0.503 375 V N 0.879 120.811 119.914 0.030 0.000 2.888 375 V HA 0.276 4.397 4.120 0.001 0.000 0.309 375 V C -0.312 175.803 176.094 0.037 0.000 1.114 375 V CA -0.945 61.375 62.300 0.033 0.000 0.940 375 V CB 2.510 34.351 31.823 0.030 0.000 1.021 375 V HN -0.288 7.902 8.190 -0.000 0.000 0.426 376 V N 3.161 123.089 119.914 0.024 0.000 2.313 376 V HA 0.183 4.303 4.120 0.001 0.000 0.252 376 V C 1.077 177.168 176.094 -0.004 0.000 1.112 376 V CA 0.113 62.415 62.300 0.003 0.000 0.984 376 V CB 0.153 31.957 31.823 -0.032 0.000 1.157 376 V HN 1.011 9.201 8.190 -0.000 0.000 0.493 377 E N 3.331 123.537 120.200 0.009 0.000 2.511 377 E HA 0.170 4.521 4.350 0.001 0.000 0.196 377 E C 1.788 178.385 176.600 -0.005 0.000 1.066 377 E CA 0.585 56.990 56.400 0.009 0.000 0.871 377 E CB 0.202 29.917 29.700 0.025 0.000 0.863 377 E HN 0.989 9.349 8.360 -0.000 0.000 0.520 378 G N 1.415 110.200 108.800 -0.025 0.000 2.175 378 G HA2 -0.232 3.729 3.960 0.001 0.000 0.244 378 G HA3 -0.232 3.729 3.960 0.001 0.000 0.244 378 G C 0.549 175.429 174.900 -0.034 0.000 0.982 378 G CA 0.129 45.206 45.100 -0.037 0.000 0.641 378 G HN 0.240 8.530 8.290 -0.000 0.000 0.527 379 N N 0.558 119.248 118.700 -0.017 0.000 2.238 379 N HA 0.211 4.952 4.740 0.001 0.000 0.235 379 N C 0.311 175.825 175.510 0.006 0.000 1.209 379 N CA 0.113 53.160 53.050 -0.005 0.000 0.879 379 N CB 0.781 39.275 38.487 0.012 0.000 1.136 379 N HN 0.560 8.940 8.380 -0.000 0.000 0.517 380 E N 0.908 121.100 120.200 -0.014 0.000 2.391 380 E HA 0.240 4.590 4.350 0.001 0.000 0.255 380 E C -0.118 176.475 176.600 -0.012 0.000 1.187 380 E CA 0.295 56.713 56.400 0.030 0.000 0.941 380 E CB 0.879 30.587 29.700 0.013 0.000 1.010 380 E HN 0.004 8.364 8.360 -0.000 0.000 0.458 381 Q N 0.838 120.720 119.800 0.137 0.000 2.263 381 Q HA 0.314 4.655 4.340 0.001 0.000 0.262 381 Q C -1.537 174.725 176.000 0.437 0.000 0.984 381 Q CA -0.523 55.361 55.803 0.135 0.000 0.813 381 Q CB 1.124 29.919 28.738 0.095 0.000 1.299 381 Q HN 0.335 8.605 8.270 -0.000 0.000 0.428 382 F N 3.785 123.721 119.950 -0.022 0.000 2.375 382 F HA 0.562 5.089 4.527 0.001 0.000 0.361 382 F C -0.038 175.744 175.800 -0.030 0.000 1.117 382 F CA -1.068 56.915 58.000 -0.029 0.000 1.037 382 F CB 0.731 39.711 39.000 -0.034 0.000 1.192 382 F HN 0.326 8.626 8.300 -0.000 0.000 0.452 383 I N 2.070 122.714 120.570 0.124 0.000 2.533 383 I HA 0.319 4.490 4.170 0.001 0.000 0.290 383 I C 0.021 176.135 176.117 -0.005 0.000 1.056 383 I CA -0.538 60.789 61.300 0.045 0.000 1.057 383 I CB 2.178 40.190 38.000 0.020 0.000 1.240 383 I HN 0.322 8.532 8.210 -0.000 0.000 0.423 384 S N 3.275 118.965 115.700 -0.017 0.000 2.624 384 S HA 0.601 5.072 4.470 0.001 0.000 0.263 384 S C 0.129 174.692 174.600 -0.063 0.000 1.287 384 S CA -0.671 57.505 58.200 -0.040 0.000 0.990 384 S CB 1.333 64.513 63.200 -0.034 0.000 0.950 384 S HN 0.704 9.014 8.310 -0.000 0.000 0.561 385 A N 1.159 123.937 122.820 -0.070 0.000 2.276 385 A HA 0.517 4.838 4.320 0.001 0.000 0.316 385 A C 1.090 178.621 177.584 -0.087 0.000 1.229 385 A CA -0.449 51.533 52.037 -0.092 0.000 0.851 385 A CB 0.443 19.397 19.000 -0.076 0.000 1.165 385 A HN 0.829 8.979 8.150 -0.000 0.000 0.513 386 S N 2.366 117.996 115.700 -0.117 0.000 2.439 386 S HA 0.134 4.604 4.470 0.001 0.000 0.224 386 S C 0.649 175.208 174.600 -0.068 0.000 1.029 386 S CA 0.630 58.776 58.200 -0.090 0.000 0.946 386 S CB -0.096 63.040 63.200 -0.107 0.000 0.797 386 S HN 0.658 8.968 8.310 -0.000 0.000 0.504 387 K N 0.317 120.657 120.400 -0.100 0.000 2.435 387 K HA 0.678 4.998 4.320 0.001 0.000 0.251 387 K C -1.520 175.087 176.600 0.012 0.000 0.954 387 K CA -0.514 55.754 56.287 -0.032 0.000 0.820 387 K CB 2.272 34.743 32.500 -0.048 0.000 1.292 387 K HN -0.006 8.244 8.250 -0.000 0.000 0.436 388 S N 1.895 117.677 115.700 0.136 0.000 2.776 388 S HA 0.446 4.916 4.470 0.001 0.000 0.284 388 S C -0.907 173.865 174.600 0.287 0.000 1.160 388 S CA -0.660 57.681 58.200 0.235 0.000 1.051 388 S CB 0.373 63.757 63.200 0.307 0.000 1.037 388 S HN 0.398 8.708 8.310 -0.000 0.000 0.485 389 I N 3.179 123.910 120.570 0.268 0.000 2.354 389 I HA 0.394 4.565 4.170 0.001 0.000 0.286 389 I C -0.305 175.983 176.117 0.286 0.000 1.007 389 I CA -0.903 60.547 61.300 0.251 0.000 1.167 389 I CB 1.432 39.589 38.000 0.261 0.000 1.320 389 I HN 0.214 8.424 8.210 -0.000 0.000 0.458 390 V N 5.202 125.216 119.914 0.167 0.000 2.607 390 V HA 0.102 4.223 4.120 0.001 0.000 0.289 390 V C 0.704 176.888 176.094 0.149 0.000 1.053 390 V CA -0.539 61.828 62.300 0.111 0.000 0.996 390 V CB 0.973 32.775 31.823 -0.035 0.000 0.995 390 V HN 0.623 8.813 8.190 -0.000 0.000 0.476 391 H N 7.995 127.018 119.070 -0.079 0.000 3.094 391 H HA 0.001 4.557 4.556 0.001 0.000 0.320 391 H C -1.414 173.829 175.328 -0.142 0.000 1.000 391 H CA -0.929 54.880 56.048 -0.399 0.000 1.413 391 H CB 1.472 30.820 29.762 -0.690 0.000 1.405 391 H HN 0.422 8.702 8.280 -0.000 0.000 0.586 392 P HA -0.069 4.351 4.420 -0.000 0.000 0.228 392 P C 0.478 177.851 177.300 0.121 0.000 1.151 392 P CA 0.735 63.834 63.100 -0.002 0.000 0.770 392 P CB 0.475 32.140 31.700 -0.058 0.000 0.786 393 S N -1.937 113.978 115.700 0.359 0.000 2.593 393 S HA 0.091 4.562 4.470 0.001 0.000 0.236 393 S C 0.237 174.888 174.600 0.085 0.000 0.991 393 S CA -0.588 57.723 58.200 0.184 0.000 0.963 393 S CB -0.650 62.643 63.200 0.156 0.000 0.865 393 S HN 0.124 8.434 8.310 -0.000 0.000 0.488 394 Y N 3.979 124.275 120.300 -0.006 0.000 2.610 394 Y HA 0.274 4.825 4.550 0.001 0.000 0.332 394 Y C 0.108 175.982 175.900 -0.044 0.000 1.201 394 Y CA -0.392 57.674 58.100 -0.057 0.000 1.465 394 Y CB 0.259 38.700 38.460 -0.032 0.000 1.283 394 Y HN 0.081 8.361 8.280 -0.000 0.000 0.563 395 N N 3.912 122.202 118.700 -0.683 0.000 2.576 395 N HA 0.070 4.810 4.740 0.001 0.000 0.269 395 N C 0.241 175.252 175.510 -0.831 0.000 1.058 395 N CA 0.321 52.985 53.050 -0.645 0.000 0.860 395 N CB 1.360 39.665 38.487 -0.304 0.000 1.249 395 N HN 0.820 9.200 8.380 -0.000 0.000 0.525 396 S N 3.634 118.769 115.700 -0.941 0.000 2.383 396 S HA -0.165 4.305 4.470 0.001 0.000 0.229 396 S C 1.259 175.678 174.600 -0.302 0.000 1.030 396 S CA 1.103 58.993 58.200 -0.516 0.000 1.002 396 S CB -0.224 62.836 63.200 -0.232 0.000 0.829 396 S HN 0.548 8.858 8.310 -0.000 0.000 0.467 397 N N 1.799 120.336 118.700 -0.273 0.000 2.223 397 N HA -0.039 4.702 4.740 0.001 0.000 0.185 397 N C 1.658 177.025 175.510 -0.239 0.000 1.016 397 N CA 1.807 54.731 53.050 -0.211 0.000 0.863 397 N CB -0.535 37.852 38.487 -0.166 0.000 0.983 397 N HN 0.851 9.231 8.380 -0.000 0.000 0.429 398 T N -2.695 111.702 114.554 -0.262 0.000 3.044 398 T HA 0.303 4.654 4.350 0.001 0.000 0.260 398 T C 0.597 175.102 174.700 -0.325 0.000 1.019 398 T CA -0.291 61.652 62.100 -0.263 0.000 0.921 398 T CB -0.090 68.669 68.868 -0.182 0.000 1.053 398 T HN 0.032 8.272 8.240 -0.000 0.000 0.533 399 L N 0.138 121.165 121.223 -0.326 0.000 4.137 399 L HA -0.179 4.162 4.340 0.001 0.000 0.421 399 L C 0.165 176.990 176.870 -0.074 0.000 1.162 399 L CA 0.491 55.170 54.840 -0.268 0.000 0.978 399 L CB -2.922 38.695 42.059 -0.737 0.000 1.957 399 L HN 0.399 8.629 8.230 -0.000 0.000 0.978 400 N N 1.069 119.728 118.700 -0.069 0.000 2.498 400 N HA 0.424 5.165 4.740 0.001 0.000 0.287 400 N C 0.578 176.135 175.510 0.078 0.000 1.097 400 N CA 0.163 53.223 53.050 0.016 0.000 0.973 400 N CB 0.517 38.984 38.487 -0.033 0.000 1.153 400 N HN 0.271 8.651 8.380 -0.000 0.000 0.472 401 N N 0.294 119.037 118.700 0.071 0.000 2.780 401 N HA -0.211 4.529 4.740 0.001 0.000 0.248 401 N C -1.541 173.933 175.510 -0.060 0.000 1.102 401 N CA 0.440 53.436 53.050 -0.090 0.000 0.697 401 N CB -0.967 37.356 38.487 -0.273 0.000 1.028 401 N HN 0.597 8.977 8.380 -0.000 0.000 0.554 402 D N 1.370 121.810 120.400 0.067 0.000 2.541 402 D HA 0.304 4.944 4.640 0.001 0.000 0.231 402 D C -0.330 175.908 176.300 -0.102 0.000 1.163 402 D CA 0.308 54.332 54.000 0.039 0.000 1.077 402 D CB -0.026 40.901 40.800 0.211 0.000 1.110 402 D HN 0.474 8.844 8.370 -0.000 0.000 0.499 403 I N 1.796 122.229 120.570 -0.228 0.000 2.752 403 I HA 0.444 4.615 4.170 0.001 0.000 0.295 403 I C -1.864 174.223 176.117 -0.051 0.000 1.219 403 I CA -0.941 60.256 61.300 -0.171 0.000 1.030 403 I CB 1.805 39.582 38.000 -0.371 0.000 1.259 403 I HN 0.133 8.343 8.210 -0.000 0.000 0.423 404 M N 7.334 126.987 119.600 0.088 0.000 2.484 404 M HA 0.539 5.019 4.480 0.001 0.000 0.289 404 M C -2.283 174.178 176.300 0.268 0.000 1.206 404 M CA -0.665 54.757 55.300 0.203 0.000 0.892 404 M CB 2.402 35.066 32.600 0.106 0.000 1.712 404 M HN 0.557 8.847 8.290 -0.000 0.000 0.462 405 L N 4.664 126.080 121.223 0.323 0.000 2.322 405 L HA 0.631 4.972 4.340 0.001 0.000 0.281 405 L C -1.156 175.914 176.870 0.334 0.000 1.014 405 L CA -0.643 54.383 54.840 0.310 0.000 0.815 405 L CB 2.012 44.190 42.059 0.198 0.000 1.247 405 L HN 0.660 8.890 8.230 -0.000 0.000 0.421 406 I N 3.558 124.299 120.570 0.285 0.000 2.436 406 I HA 0.328 4.498 4.170 0.001 0.000 0.289 406 I C -0.352 175.670 176.117 -0.159 0.000 1.010 406 I CA -0.653 60.696 61.300 0.082 0.000 1.098 406 I CB 2.049 40.073 38.000 0.040 0.000 1.266 406 I HN 0.495 8.705 8.210 -0.000 0.000 0.434 407 K N 7.420 127.492 120.400 -0.546 0.000 2.234 407 K HA 0.537 4.857 4.320 0.001 0.000 0.277 407 K C -0.874 175.414 176.600 -0.522 0.000 1.038 407 K CA -0.577 55.066 56.287 -1.073 0.000 0.888 407 K CB 0.981 32.576 32.500 -1.509 0.000 1.091 407 K HN 0.563 8.813 8.250 -0.000 0.000 0.467 408 L N 4.788 125.764 121.223 -0.411 0.000 2.426 408 L HA 0.100 4.440 4.340 0.001 0.000 0.271 408 L C 1.691 178.441 176.870 -0.199 0.000 1.169 408 L CA -0.112 54.597 54.840 -0.218 0.000 0.836 408 L CB 0.722 42.699 42.059 -0.136 0.000 1.112 408 L HN 0.804 9.034 8.230 -0.000 0.000 0.465 409 K N 1.472 121.794 120.400 -0.129 0.000 2.044 409 K HA -0.147 4.174 4.320 0.001 0.000 0.210 409 K C 0.764 177.316 176.600 -0.081 0.000 1.049 409 K CA 1.550 57.778 56.287 -0.098 0.000 0.927 409 K CB 0.164 32.627 32.500 -0.062 0.000 0.713 409 K HN 0.782 9.032 8.250 -0.000 0.000 0.443 410 S N -1.187 114.476 115.700 -0.062 0.000 2.600 410 S HA 0.661 5.131 4.470 0.001 0.000 0.300 410 S C -0.650 173.926 174.600 -0.039 0.000 1.087 410 S CA -0.851 57.324 58.200 -0.041 0.000 0.965 410 S CB 1.959 65.147 63.200 -0.021 0.000 1.089 410 S HN 0.262 8.572 8.310 -0.000 0.000 0.496 411 A N 1.305 124.111 122.820 -0.022 0.000 2.477 411 A HA 0.636 4.956 4.320 0.001 0.000 0.246 411 A C 0.708 178.295 177.584 0.006 0.000 1.078 411 A CA -0.104 51.929 52.037 -0.007 0.000 0.770 411 A CB -0.628 18.378 19.000 0.009 0.000 1.011 411 A HN 1.601 9.751 8.150 -0.000 0.000 0.494 412 A N 2.630 125.460 122.820 0.017 0.000 2.401 412 A HA 0.518 4.838 4.320 0.001 0.000 0.259 412 A C 0.671 178.275 177.584 0.032 0.000 1.103 412 A CA -0.229 51.825 52.037 0.029 0.000 0.789 412 A CB -0.062 18.964 19.000 0.042 0.000 1.035 412 A HN 0.936 9.086 8.150 -0.000 0.000 0.491 413 S N 2.331 118.049 115.700 0.029 0.000 2.465 413 S HA 0.279 4.749 4.470 0.001 0.000 0.280 413 S C 0.078 174.698 174.600 0.034 0.000 1.232 413 S CA -0.147 58.068 58.200 0.026 0.000 1.066 413 S CB -0.189 63.023 63.200 0.019 0.000 0.929 413 S HN 0.508 8.818 8.310 -0.000 0.000 0.494 414 L N 5.447 126.692 121.223 0.035 0.000 2.349 414 L HA 0.462 4.803 4.340 0.001 0.000 0.275 414 L C 0.804 177.694 176.870 0.035 0.000 1.115 414 L CA -0.224 54.640 54.840 0.041 0.000 0.820 414 L CB 0.174 42.259 42.059 0.044 0.000 1.135 414 L HN 0.832 9.062 8.230 -0.000 0.000 0.445 415 N N -0.211 118.512 118.700 0.038 0.000 3.517 415 N HA 0.092 4.833 4.740 0.001 0.000 0.329 415 N C 0.237 175.767 175.510 0.035 0.000 1.569 415 N CA -0.267 52.802 53.050 0.032 0.000 0.852 415 N CB 0.886 39.388 38.487 0.025 0.000 1.955 415 N HN 0.369 8.749 8.380 -0.000 0.000 0.555 416 S N -0.540 115.177 115.700 0.029 0.000 2.428 416 S HA 0.022 4.492 4.470 0.001 0.000 0.230 416 S C 1.299 175.915 174.600 0.026 0.000 1.014 416 S CA 0.363 58.580 58.200 0.029 0.000 0.957 416 S CB -0.268 62.946 63.200 0.023 0.000 0.784 416 S HN 0.408 8.718 8.310 -0.000 0.000 0.499 417 R N 0.594 121.109 120.500 0.026 0.000 2.280 417 R HA 0.359 4.700 4.340 0.001 0.000 0.195 417 R C -0.328 175.991 176.300 0.031 0.000 0.935 417 R CA 0.227 56.341 56.100 0.024 0.000 1.033 417 R CB 0.042 30.357 30.300 0.025 0.000 0.964 417 R HN 0.378 8.648 8.270 -0.000 0.000 0.489 418 V N 0.960 120.898 119.914 0.041 0.000 2.501 418 V HA 0.555 4.675 4.120 0.001 0.000 0.277 418 V C -0.835 175.298 176.094 0.066 0.000 1.004 418 V CA -0.957 61.376 62.300 0.055 0.000 0.862 418 V CB 1.423 33.280 31.823 0.057 0.000 1.035 418 V HN 0.153 8.343 8.190 -0.000 0.000 0.448 419 A N 3.140 126.012 122.820 0.086 0.000 2.414 419 A HA 0.911 5.232 4.320 0.001 0.000 0.306 419 A C 0.100 177.775 177.584 0.152 0.000 1.054 419 A CA -0.272 51.828 52.037 0.105 0.000 0.724 419 A CB 1.922 20.982 19.000 0.099 0.000 1.267 419 A HN 1.021 9.171 8.150 -0.000 0.000 0.418 420 S N 1.002 116.777 115.700 0.124 0.000 2.593 420 S HA 0.577 5.048 4.470 0.001 0.000 0.269 420 S C -0.049 174.614 174.600 0.105 0.000 1.334 420 S CA -0.131 58.144 58.200 0.126 0.000 1.015 420 S CB 0.644 63.899 63.200 0.091 0.000 0.912 420 S HN 1.241 9.551 8.310 -0.000 0.000 0.541 421 I N 1.231 121.829 120.570 0.045 0.000 2.493 421 I HA 0.510 4.681 4.170 0.001 0.000 0.298 421 I C 0.196 176.268 176.117 -0.074 0.000 0.998 421 I CA -0.188 61.047 61.300 -0.109 0.000 1.137 421 I CB 1.998 39.734 38.000 -0.440 0.000 1.310 421 I HN 0.848 9.058 8.210 -0.000 0.000 0.445 422 S N 6.041 121.691 115.700 -0.082 0.000 2.580 422 S HA 0.490 4.961 4.470 0.001 0.000 0.274 422 S C -0.171 174.400 174.600 -0.048 0.000 1.329 422 S CA -0.513 57.658 58.200 -0.048 0.000 1.036 422 S CB 0.186 63.362 63.200 -0.040 0.000 0.919 422 S HN 0.531 8.841 8.310 -0.000 0.000 0.515 423 L N 5.543 126.753 121.223 -0.021 0.000 2.421 423 L HA 0.462 4.803 4.340 0.001 0.000 0.263 423 L C -1.622 175.243 176.870 -0.008 0.000 1.122 423 L CA -2.018 52.820 54.840 -0.004 0.000 0.804 423 L CB 0.790 42.855 42.059 0.011 0.000 1.150 423 L HN 0.565 8.795 8.230 -0.000 0.000 0.457 424 P HA 0.214 4.634 4.420 -0.000 0.000 0.276 424 P C -0.816 176.481 177.300 -0.005 0.000 1.261 424 P CA -0.294 62.800 63.100 -0.010 0.000 0.800 424 P CB 1.130 32.824 31.700 -0.010 0.000 1.066 428 c N 2.011 120.575 118.600 -0.061 0.000 2.649 428 c HA 0.798 5.369 4.570 0.001 0.000 0.377 428 c C 1.594 175.611 174.090 -0.120 0.000 1.321 428 c CA 0.261 56.534 56.329 -0.094 0.000 2.368 428 c CB -0.255 42.199 42.510 -0.093 0.000 2.597 428 c HN 1.156 9.386 8.230 -0.000 0.000 0.678 429 A N 1.806 124.513 122.820 -0.188 0.000 2.286 429 A HA 0.616 4.936 4.320 0.001 0.000 0.286 429 A C 0.423 177.899 177.584 -0.179 0.000 1.097 429 A CA -0.041 51.880 52.037 -0.193 0.000 0.821 429 A CB 0.265 19.104 19.000 -0.267 0.000 1.076 429 A HN 1.109 9.259 8.150 -0.000 0.000 0.490 433 G N 0.078 108.849 108.800 -0.049 0.000 2.205 433 G HA2 -0.112 3.848 3.960 0.001 0.000 0.261 433 G HA3 -0.112 3.848 3.960 0.001 0.000 0.261 433 G C 0.484 175.355 174.900 -0.048 0.000 0.980 433 G CA 0.838 45.911 45.100 -0.045 0.000 0.632 433 G HN 1.702 9.992 8.290 -0.000 0.000 0.533 434 T N 2.928 117.446 114.554 -0.061 0.000 2.851 434 T HA 0.456 4.806 4.350 0.001 0.000 0.298 434 T C 0.285 174.953 174.700 -0.053 0.000 0.977 434 T CA -0.058 62.007 62.100 -0.058 0.000 1.126 434 T CB 1.252 70.073 68.868 -0.078 0.000 0.916 434 T HN 0.266 8.506 8.240 -0.000 0.000 0.529 435 Q N 2.308 122.089 119.800 -0.032 0.000 2.295 435 Q HA 0.302 4.643 4.340 0.001 0.000 0.259 435 Q C -0.346 175.647 176.000 -0.012 0.000 0.976 435 Q CA -0.104 55.689 55.803 -0.016 0.000 0.923 435 Q CB 0.740 29.484 28.738 0.010 0.000 1.185 435 Q HN 0.716 8.986 8.270 -0.000 0.000 0.410 436 c N 2.014 120.608 118.600 -0.011 0.000 2.822 436 c HA 0.677 5.248 4.570 0.001 0.000 0.341 436 c C -0.221 173.880 174.090 0.018 0.000 1.301 436 c CA -0.909 55.414 56.329 -0.009 0.000 1.706 436 c CB 1.095 43.584 42.510 -0.034 0.000 2.178 436 c HN 0.764 8.994 8.230 -0.000 0.000 0.481 437 L N 1.840 123.078 121.223 0.025 0.000 2.319 437 L HA 0.680 5.020 4.340 0.001 0.000 0.281 437 L C -0.870 176.009 176.870 0.016 0.000 1.005 437 L CA -0.015 54.853 54.840 0.047 0.000 0.828 437 L CB 0.320 42.431 42.059 0.086 0.000 1.227 437 L HN 0.571 8.801 8.230 -0.000 0.000 0.415 438 I N 4.373 124.935 120.570 -0.014 0.000 2.377 438 I HA 0.589 4.759 4.170 0.001 0.000 0.293 438 I C -0.140 175.939 176.117 -0.063 0.000 0.987 438 I CA -0.295 60.980 61.300 -0.041 0.000 1.185 438 I CB 1.762 39.730 38.000 -0.053 0.000 1.341 438 I HN 0.741 8.951 8.210 -0.000 0.000 0.455 439 S N 3.631 119.282 115.700 -0.082 0.000 2.595 439 S HA 1.010 5.481 4.470 0.001 0.000 0.281 439 S C -0.498 173.968 174.600 -0.222 0.000 1.117 439 S CA -0.744 57.335 58.200 -0.202 0.000 0.873 439 S CB 2.539 65.568 63.200 -0.284 0.000 1.108 439 S HN 1.076 9.386 8.310 -0.000 0.000 0.477 440 G N -0.285 108.293 108.800 -0.369 0.000 2.316 440 G HA2 0.385 4.346 3.960 0.001 0.000 0.296 440 G HA3 0.385 4.346 3.960 0.001 0.000 0.296 440 G C -1.557 173.131 174.900 -0.354 0.000 1.399 440 G CA -0.853 44.045 45.100 -0.336 0.000 0.833 440 G HN 0.652 8.942 8.290 -0.000 0.000 0.565 441 W N 1.548 122.820 121.300 -0.046 0.000 2.817 441 W HA 0.442 5.103 4.660 0.001 0.000 0.433 441 W C 0.901 177.487 176.519 0.112 0.000 0.838 441 W CA -0.239 57.064 57.345 -0.070 0.000 2.356 441 W CB 0.816 30.075 29.460 -0.335 0.000 1.216 441 W HN 0.797 8.977 8.180 -0.000 0.000 0.793 442 G N 1.129 110.090 108.800 0.269 0.000 2.563 442 G HA2 -0.017 3.943 3.960 0.001 0.000 0.283 442 G HA3 -0.017 3.943 3.960 0.001 0.000 0.283 442 G C -0.174 174.735 174.900 0.015 0.000 1.309 442 G CA -0.552 44.703 45.100 0.258 0.000 1.022 442 G HN 0.057 8.347 8.290 -0.000 0.000 0.501 443 N N -0.842 117.731 118.700 -0.213 0.000 2.447 443 N HA 0.042 4.782 4.740 0.001 0.000 0.263 443 N C 1.673 177.007 175.510 -0.294 0.000 1.226 443 N CA 0.739 53.371 53.050 -0.697 0.000 0.906 443 N CB 0.963 39.089 38.487 -0.602 0.000 1.060 443 N HN 0.423 8.803 8.380 -0.000 0.000 0.468 444 T N 0.166 114.557 114.554 -0.272 0.000 3.067 444 T HA 0.004 4.355 4.350 0.001 0.000 0.257 444 T C 0.120 174.762 174.700 -0.097 0.000 1.105 444 T CA 0.560 62.581 62.100 -0.132 0.000 1.104 444 T CB -0.279 68.532 68.868 -0.096 0.000 0.925 444 T HN 0.662 8.902 8.240 -0.000 0.000 0.498 445 K N 0.827 121.157 120.400 -0.118 0.000 2.664 445 K HA 0.579 4.900 4.320 0.001 0.000 0.234 445 K C -0.973 175.592 176.600 -0.059 0.000 0.980 445 K CA -0.537 55.710 56.287 -0.067 0.000 0.996 445 K CB 1.753 34.224 32.500 -0.048 0.000 1.190 445 K HN -0.093 8.157 8.250 -0.000 0.000 0.479 446 S N 2.175 117.854 115.700 -0.035 0.000 2.400 446 S HA 0.297 4.768 4.470 0.001 0.000 0.295 446 S C -0.205 174.397 174.600 0.003 0.000 1.113 446 S CA -0.029 58.164 58.200 -0.011 0.000 1.064 446 S CB 0.093 63.297 63.200 0.007 0.000 0.990 446 S HN 0.737 9.047 8.310 -0.000 0.000 0.502 447 S N 2.884 118.589 115.700 0.008 0.000 4.708 447 S HA 0.314 4.785 4.470 0.001 0.000 0.036 447 S C -0.219 174.388 174.600 0.012 0.000 0.861 447 S CA 0.125 58.333 58.200 0.013 0.000 0.894 447 S CB -1.417 61.789 63.200 0.009 0.000 0.326 447 S HN 1.635 9.945 8.310 -0.000 0.000 0.805 448 G N 0.300 109.111 108.800 0.018 0.000 2.350 448 G HA2 0.375 4.336 3.960 0.001 0.000 0.282 448 G HA3 0.375 4.336 3.960 0.001 0.000 0.282 448 G C -1.088 173.830 174.900 0.030 0.000 1.314 448 G CA 0.209 45.322 45.100 0.023 0.000 0.915 448 G HN 0.754 9.044 8.290 -0.000 0.000 0.499 449 T N 0.191 114.772 114.554 0.046 0.000 2.928 449 T HA 0.744 5.094 4.350 0.001 0.000 0.296 449 T C -0.865 173.873 174.700 0.064 0.000 1.000 449 T CA 0.175 62.329 62.100 0.090 0.000 0.989 449 T CB 1.471 70.465 68.868 0.209 0.000 1.005 449 T HN 1.474 9.714 8.240 -0.000 0.000 0.442 450 S N 2.873 118.540 115.700 -0.055 0.000 2.584 450 S HA 0.517 4.987 4.470 0.001 0.000 0.282 450 S C -2.098 172.369 174.600 -0.222 0.000 1.138 450 S CA -0.589 57.594 58.200 -0.028 0.000 0.987 450 S CB 0.366 63.539 63.200 -0.045 0.000 1.137 450 S HN 0.545 8.855 8.310 -0.000 0.000 0.457 451 Y N 4.696 125.019 120.300 0.039 0.000 2.328 451 Y HA 0.475 5.026 4.550 0.001 0.000 0.333 451 Y C -1.691 174.246 175.900 0.063 0.000 0.958 451 Y CA -1.859 56.277 58.100 0.060 0.000 1.167 451 Y CB 1.049 39.546 38.460 0.062 0.000 1.151 451 Y HN 0.490 8.770 8.280 -0.000 0.000 0.470 452 P HA -0.025 4.395 4.420 -0.000 0.000 0.267 452 P C -0.155 177.250 177.300 0.176 0.000 1.200 452 P CA 0.177 63.359 63.100 0.137 0.000 0.772 452 P CB 1.717 33.483 31.700 0.111 0.000 0.855 453 D N 0.445 120.924 120.400 0.133 0.000 2.201 453 D HA 0.011 4.652 4.640 0.001 0.000 0.209 453 D C 0.629 177.034 176.300 0.174 0.000 0.961 453 D CA 0.843 54.910 54.000 0.112 0.000 0.861 453 D CB 0.315 41.161 40.800 0.076 0.000 0.997 453 D HN 0.080 8.450 8.370 -0.000 0.000 0.486 454 V N 1.140 121.160 119.914 0.177 0.000 2.837 454 V HA 0.173 4.293 4.120 0.001 0.000 0.310 454 V C 0.008 176.209 176.094 0.177 0.000 1.059 454 V CA -0.833 61.586 62.300 0.199 0.000 1.004 454 V CB 2.159 34.038 31.823 0.093 0.000 1.045 454 V HN -0.012 8.178 8.190 -0.000 0.000 0.465 455 L N 5.129 126.383 121.223 0.052 0.000 2.453 455 L HA 0.271 4.612 4.340 0.001 0.000 0.272 455 L C 0.074 176.730 176.870 -0.356 0.000 1.182 455 L CA 0.764 55.326 54.840 -0.463 0.000 0.858 455 L CB 0.089 41.781 42.059 -0.611 0.000 1.120 455 L HN 0.490 8.720 8.230 -0.000 0.000 0.474 456 K N 3.928 124.078 120.400 -0.418 0.000 2.203 456 K HA 0.517 4.837 4.320 0.001 0.000 0.251 456 K C -1.052 175.285 176.600 -0.438 0.000 0.944 456 K CA -0.470 55.604 56.287 -0.354 0.000 0.829 456 K CB 1.741 34.105 32.500 -0.226 0.000 1.125 456 K HN 0.640 8.890 8.250 -0.000 0.000 0.430 457 c N 1.387 119.620 118.600 -0.611 0.000 2.719 457 c HA 0.755 5.326 4.570 0.001 0.000 0.327 457 c C -0.958 172.873 174.090 -0.431 0.000 1.238 457 c CA -0.754 55.194 56.329 -0.634 0.000 1.727 457 c CB 1.413 43.350 42.510 -0.954 0.000 2.256 457 c HN 0.788 9.018 8.230 -0.000 0.000 0.489 458 L N 2.144 123.298 121.223 -0.114 0.000 2.641 458 L HA 0.418 4.759 4.340 0.001 0.000 0.261 458 L C -1.381 175.585 176.870 0.160 0.000 0.926 458 L CA -0.174 54.731 54.840 0.108 0.000 0.917 458 L CB 1.218 43.323 42.059 0.077 0.000 1.361 458 L HN 0.503 8.733 8.230 -0.000 0.000 0.417 459 K N 4.293 124.834 120.400 0.235 0.000 2.284 459 K HA 0.773 5.094 4.320 0.001 0.000 0.287 459 K C -0.676 176.060 176.600 0.226 0.000 1.081 459 K CA -0.157 56.244 56.287 0.190 0.000 0.910 459 K CB 1.494 34.099 32.500 0.176 0.000 1.088 459 K HN 0.665 8.915 8.250 -0.000 0.000 0.478 460 A N 5.533 128.417 122.820 0.107 0.000 2.374 460 A HA 0.584 4.904 4.320 0.001 0.000 0.305 460 A C -2.608 174.918 177.584 -0.097 0.000 1.053 460 A CA -1.605 50.429 52.037 -0.004 0.000 0.726 460 A CB 1.564 20.569 19.000 0.009 0.000 1.229 460 A HN 0.351 8.501 8.150 -0.000 0.000 0.431 461 P HA 0.433 4.853 4.420 -0.000 0.000 0.288 461 P C -0.301 176.936 177.300 -0.105 0.000 1.267 461 P CA -0.272 62.742 63.100 -0.143 0.000 0.815 461 P CB 1.013 32.615 31.700 -0.164 0.000 0.989 462 I N 2.316 122.859 120.570 -0.044 0.000 2.813 462 I HA 0.032 4.203 4.170 0.001 0.000 0.287 462 I C 0.878 176.998 176.117 0.005 0.000 1.196 462 I CA 0.187 61.502 61.300 0.026 0.000 1.421 462 I CB -0.030 37.929 38.000 -0.068 0.000 1.365 462 I HN 0.150 8.360 8.210 -0.000 0.000 0.591 463 L N 4.287 125.547 121.223 0.062 0.000 2.322 463 L HA 0.356 4.697 4.340 0.001 0.000 0.269 463 L C 0.411 177.307 176.870 0.043 0.000 1.012 463 L CA -0.787 54.069 54.840 0.028 0.000 0.815 463 L CB 1.834 43.908 42.059 0.025 0.000 1.295 463 L HN 0.689 8.919 8.230 -0.000 0.000 0.438 464 S N -1.179 114.535 115.700 0.022 0.000 2.558 464 S HA -0.077 4.394 4.470 0.001 0.000 0.288 464 S C 0.599 175.225 174.600 0.044 0.000 1.318 464 S CA -0.281 57.934 58.200 0.024 0.000 1.056 464 S CB 0.938 64.146 63.200 0.013 0.000 0.853 464 S HN 0.767 9.077 8.310 -0.000 0.000 0.505 465 D N 2.255 122.683 120.400 0.046 0.000 2.149 465 D HA -0.171 4.470 4.640 0.001 0.000 0.198 465 D C 2.171 178.504 176.300 0.054 0.000 0.990 465 D CA 1.967 56.004 54.000 0.062 0.000 0.839 465 D CB -0.314 40.517 40.800 0.053 0.000 0.948 465 D HN 0.706 9.076 8.370 -0.000 0.000 0.460 466 S N -0.538 115.184 115.700 0.038 0.000 2.356 466 S HA -0.213 4.258 4.470 0.001 0.000 0.223 466 S C 2.159 176.777 174.600 0.032 0.000 1.032 466 S CA 1.716 59.935 58.200 0.032 0.000 1.005 466 S CB -1.006 62.206 63.200 0.021 0.000 0.867 466 S HN 0.329 8.639 8.310 -0.000 0.000 0.449 467 S N 0.335 116.051 115.700 0.026 0.000 2.447 467 S HA -0.086 4.385 4.470 0.001 0.000 0.233 467 S C 2.067 176.681 174.600 0.024 0.000 1.006 467 S CA 0.731 58.941 58.200 0.016 0.000 0.957 467 S CB -1.337 61.868 63.200 0.009 0.000 0.773 467 S HN 0.696 9.006 8.310 -0.000 0.000 0.507 468 c N 2.076 120.708 118.600 0.054 0.000 2.489 468 c HA 0.121 4.692 4.570 0.001 0.000 0.279 468 c C 2.706 176.870 174.090 0.123 0.000 1.266 468 c CA 0.912 57.296 56.329 0.092 0.000 1.707 468 c CB -1.049 41.525 42.510 0.107 0.000 2.059 468 c HN 0.636 8.866 8.230 -0.000 0.000 0.481 469 K N 0.656 121.119 120.400 0.104 0.000 2.097 469 K HA -0.101 4.220 4.320 0.001 0.000 0.206 469 K C 2.154 178.805 176.600 0.085 0.000 1.049 469 K CA 1.794 58.149 56.287 0.114 0.000 0.933 469 K CB -0.242 32.309 32.500 0.085 0.000 0.717 469 K HN 0.454 8.704 8.250 -0.000 0.000 0.442 470 S N 0.999 116.725 115.700 0.044 0.000 2.383 470 S HA -0.120 4.351 4.470 0.001 0.000 0.227 470 S C 2.125 176.707 174.600 -0.031 0.000 1.026 470 S CA 1.124 59.331 58.200 0.011 0.000 0.981 470 S CB -0.153 63.047 63.200 -0.000 0.000 0.818 470 S HN 0.423 8.733 8.310 -0.000 0.000 0.472 471 A N 0.487 123.265 122.820 -0.070 0.000 1.873 471 A HA 0.009 4.330 4.320 0.001 0.000 0.215 471 A C 0.418 177.766 177.584 -0.394 0.000 1.186 471 A CA 1.019 52.897 52.037 -0.265 0.000 0.616 471 A CB -0.438 18.358 19.000 -0.339 0.000 0.823 471 A HN 0.514 8.664 8.150 -0.000 0.000 0.442 472 Y N -0.089 120.241 120.300 0.049 0.000 2.919 472 Y HA 0.381 4.931 4.550 0.001 0.000 0.341 472 Y C -2.590 173.370 175.900 0.101 0.000 1.045 472 Y CA -3.227 54.937 58.100 0.107 0.000 1.218 472 Y CB 0.266 38.843 38.460 0.195 0.000 1.137 472 Y HN 0.124 8.404 8.280 -0.000 0.000 0.577 473 P HA -0.003 4.417 4.420 -0.000 0.000 0.260 473 P C 0.869 178.239 177.300 0.118 0.000 1.172 473 P CA 1.222 64.388 63.100 0.111 0.000 0.760 473 P CB 0.575 32.315 31.700 0.067 0.000 0.773 474 G N 3.050 111.907 108.800 0.094 0.000 2.321 474 G HA2 -0.318 3.642 3.960 0.001 0.000 0.287 474 G HA3 -0.318 3.642 3.960 0.001 0.000 0.287 474 G C 0.655 175.601 174.900 0.076 0.000 1.018 474 G CA 0.280 45.423 45.100 0.071 0.000 0.855 474 G HN 0.615 8.905 8.290 -0.000 0.000 0.507 475 Q N -1.440 118.441 119.800 0.136 0.000 2.342 475 Q HA 0.241 4.582 4.340 0.001 0.000 0.261 475 Q C 0.928 177.038 176.000 0.183 0.000 0.841 475 Q CA -0.306 55.576 55.803 0.133 0.000 0.969 475 Q CB 0.754 29.628 28.738 0.227 0.000 1.136 475 Q HN 0.512 8.782 8.270 -0.000 0.000 0.528 476 I N 3.043 123.737 120.570 0.207 0.000 2.452 476 I HA 0.065 4.235 4.170 0.001 0.000 0.287 476 I C 0.930 177.123 176.117 0.126 0.000 1.079 476 I CA 0.539 61.954 61.300 0.191 0.000 1.387 476 I CB 0.160 38.261 38.000 0.169 0.000 1.404 476 I HN 0.101 8.311 8.210 -0.000 0.000 0.522 477 T N 1.420 116.049 114.554 0.125 0.000 2.922 477 T HA 0.325 4.675 4.350 0.001 0.000 0.281 477 T C 1.110 175.864 174.700 0.090 0.000 1.005 477 T CA -0.251 61.899 62.100 0.085 0.000 0.982 477 T CB 1.337 70.246 68.868 0.068 0.000 1.158 477 T HN 0.553 8.793 8.240 -0.000 0.000 0.566 478 S N 0.046 115.782 115.700 0.061 0.000 2.561 478 S HA -0.024 4.446 4.470 0.001 0.000 0.225 478 S C 1.002 175.641 174.600 0.065 0.000 0.977 478 S CA -0.052 58.180 58.200 0.053 0.000 0.926 478 S CB -0.589 62.621 63.200 0.017 0.000 0.769 478 S HN 0.691 9.001 8.310 -0.000 0.000 0.533 479 N N 0.931 119.683 118.700 0.085 0.000 2.314 479 N HA 0.345 5.086 4.740 0.001 0.000 0.200 479 N C -0.294 175.346 175.510 0.215 0.000 1.135 479 N CA 0.291 53.420 53.050 0.131 0.000 0.835 479 N CB 0.113 38.700 38.487 0.166 0.000 0.989 479 N HN 0.517 8.897 8.380 -0.000 0.000 0.478 480 M N 0.267 119.984 119.600 0.196 0.000 2.644 480 M HA 0.498 4.979 4.480 0.001 0.000 0.304 480 M C -1.330 175.112 176.300 0.237 0.000 1.215 480 M CA -1.065 54.338 55.300 0.173 0.000 0.871 480 M CB 2.619 35.311 32.600 0.154 0.000 1.740 480 M HN -0.018 8.272 8.290 -0.000 0.000 0.464 481 F N -0.778 119.213 119.950 0.069 0.000 2.650 481 F HA 0.736 5.263 4.527 0.001 0.000 0.310 481 F C -1.512 174.332 175.800 0.074 0.000 1.112 481 F CA -1.233 56.805 58.000 0.062 0.000 0.986 481 F CB 0.372 39.412 39.000 0.067 0.000 1.285 481 F HN 0.551 8.851 8.300 -0.000 0.000 0.440 482 c N 1.800 120.520 118.600 0.200 0.000 2.478 482 c HA 0.986 5.556 4.570 0.001 0.000 0.379 482 c C 1.148 175.411 174.090 0.288 0.000 1.470 482 c CA 0.801 57.195 56.329 0.109 0.000 2.066 482 c CB 0.517 43.074 42.510 0.079 0.000 2.001 482 c HN 1.639 9.869 8.230 -0.000 0.000 0.550 483 G N -0.096 108.637 108.800 -0.111 0.000 2.466 483 G HA2 -0.073 3.888 3.960 0.001 0.000 0.218 483 G HA3 -0.073 3.888 3.960 0.001 0.000 0.218 483 G C -1.613 173.006 174.900 -0.469 0.000 1.237 483 G CA -0.290 44.720 45.100 -0.150 0.000 0.954 483 G HN 0.671 8.961 8.290 -0.000 0.000 0.580 484 Y N -0.107 120.223 120.300 0.049 0.000 2.346 484 Y HA 0.605 5.155 4.550 0.001 0.000 0.332 484 Y C 1.279 177.190 175.900 0.019 0.000 0.985 484 Y CA -0.846 57.273 58.100 0.032 0.000 1.112 484 Y CB 1.692 40.168 38.460 0.027 0.000 1.170 484 Y HN 0.453 8.733 8.280 -0.000 0.000 0.447 485 L N 1.615 122.910 121.223 0.120 0.000 2.549 485 L HA -0.142 4.198 4.340 0.001 0.000 0.230 485 L C 0.866 177.774 176.870 0.064 0.000 1.162 485 L CA 1.225 56.102 54.840 0.062 0.000 0.834 485 L CB -0.091 41.984 42.059 0.028 0.000 0.947 485 L HN 0.724 8.954 8.230 -0.000 0.000 0.452 486 E N -0.419 119.842 120.200 0.100 0.000 2.052 486 E HA 0.136 4.486 4.350 0.001 0.000 0.192 486 E C 1.747 178.376 176.600 0.048 0.000 0.958 486 E CA 0.951 57.387 56.400 0.060 0.000 0.835 486 E CB -0.259 29.473 29.700 0.054 0.000 0.811 486 E HN 0.203 8.563 8.360 -0.000 0.000 0.462 487 G N -0.248 108.561 108.800 0.016 0.000 2.278 487 G HA2 -0.191 3.770 3.960 0.001 0.000 0.210 487 G HA3 -0.191 3.770 3.960 0.001 0.000 0.210 487 G C -0.058 174.832 174.900 -0.017 0.000 1.000 487 G CA -0.023 45.070 45.100 -0.012 0.000 0.635 487 G HN 0.100 8.390 8.290 -0.000 0.000 0.495 488 K N 0.731 121.137 120.400 0.009 0.000 2.613 488 K HA 0.597 4.917 4.320 0.001 0.000 0.248 488 K C -1.677 175.018 176.600 0.159 0.000 0.959 488 K CA -0.671 55.640 56.287 0.040 0.000 0.855 488 K CB 2.332 34.776 32.500 -0.092 0.000 1.143 488 K HN 0.190 8.440 8.250 -0.000 0.000 0.437 489 D N 0.513 120.987 120.400 0.123 0.000 2.725 489 D HA 0.184 4.825 4.640 0.001 0.000 0.292 489 D C -0.801 175.563 176.300 0.106 0.000 1.288 489 D CA -0.275 53.809 54.000 0.139 0.000 0.784 489 D CB 1.502 42.367 40.800 0.110 0.000 1.308 489 D HN 0.360 8.730 8.370 -0.000 0.000 0.429 490 S N -0.426 115.350 115.700 0.126 0.000 2.713 490 S HA 0.803 5.274 4.470 0.001 0.000 0.277 490 S C 0.017 174.660 174.600 0.071 0.000 1.168 490 S CA -0.408 57.856 58.200 0.107 0.000 0.994 490 S CB 1.374 64.681 63.200 0.179 0.000 1.054 490 S HN 0.776 9.086 8.310 -0.000 0.000 0.555 491 C N -1.071 118.273 119.300 0.073 0.000 3.276 491 C HA 0.514 4.974 4.460 0.001 0.000 0.370 491 C C -1.456 173.602 174.990 0.114 0.000 1.624 491 C CA -0.476 58.583 59.018 0.068 0.000 1.179 491 C CB 0.573 28.331 27.740 0.030 0.000 1.909 491 C HN 0.992 9.222 8.230 -0.000 0.000 0.434 492 Q N 0.690 120.569 119.800 0.132 0.000 2.262 492 Q HA 0.419 4.760 4.340 0.001 0.000 0.298 492 Q C 0.905 177.082 176.000 0.294 0.000 1.083 492 Q CA 2.177 58.101 55.803 0.201 0.000 0.962 492 Q CB 0.221 29.090 28.738 0.219 0.000 1.104 492 Q HN 1.459 9.729 8.270 -0.000 0.000 0.376 493 G N 2.754 111.724 108.800 0.285 0.000 2.316 493 G HA2 -0.193 3.767 3.960 0.001 0.000 0.203 493 G HA3 -0.193 3.767 3.960 0.001 0.000 0.203 493 G C 0.467 175.584 174.900 0.362 0.000 0.999 493 G CA 0.057 45.372 45.100 0.358 0.000 0.649 493 G HN 0.610 8.900 8.290 -0.000 0.000 0.489 494 D N 0.981 121.538 120.400 0.262 0.000 2.348 494 D HA 0.217 4.857 4.640 0.001 0.000 0.211 494 D C 1.398 177.821 176.300 0.205 0.000 0.998 494 D CA 0.749 54.882 54.000 0.221 0.000 0.873 494 D CB 0.272 41.163 40.800 0.153 0.000 0.925 494 D HN 0.329 8.699 8.370 -0.000 0.000 0.524 495 S N -0.644 115.182 115.700 0.211 0.000 2.571 495 S HA 0.176 4.647 4.470 0.001 0.000 0.298 495 S C 1.586 176.267 174.600 0.135 0.000 1.280 495 S CA 1.144 59.478 58.200 0.223 0.000 1.052 495 S CB 0.382 63.793 63.200 0.351 0.000 0.799 495 S HN 0.523 8.833 8.310 -0.000 0.000 0.501 496 G N 2.911 111.778 108.800 0.112 0.000 2.284 496 G HA2 -0.240 3.721 3.960 0.001 0.000 0.261 496 G HA3 -0.240 3.721 3.960 0.001 0.000 0.261 496 G C 0.632 175.593 174.900 0.101 0.000 0.997 496 G CA 0.452 45.583 45.100 0.052 0.000 0.621 496 G HN 1.246 9.536 8.290 -0.000 0.000 0.534 497 G N 1.104 109.985 108.800 0.135 0.000 2.647 497 G HA2 0.486 4.447 3.960 0.001 0.000 0.271 497 G HA3 0.486 4.447 3.960 0.001 0.000 0.271 497 G C -1.713 173.269 174.900 0.136 0.000 1.300 497 G CA 0.179 45.359 45.100 0.134 0.000 0.997 497 G HN 0.494 8.784 8.290 -0.000 0.000 0.533 498 P HA 0.428 4.848 4.420 -0.000 0.000 0.285 498 P C -1.037 176.309 177.300 0.077 0.000 1.269 498 P CA -0.569 62.617 63.100 0.144 0.000 0.844 498 P CB 2.200 34.080 31.700 0.299 0.000 1.094 499 V N 2.300 122.232 119.914 0.030 0.000 2.443 499 V HA 0.148 4.269 4.120 0.001 0.000 0.272 499 V C 0.008 176.090 176.094 -0.019 0.000 1.002 499 V CA -0.581 61.690 62.300 -0.049 0.000 0.840 499 V CB 1.693 33.412 31.823 -0.172 0.000 1.042 499 V HN 0.254 8.444 8.190 -0.000 0.000 0.446 500 V N 3.386 123.289 119.914 -0.019 0.000 2.427 500 V HA 0.486 4.606 4.120 0.001 0.000 0.286 500 V C -0.012 176.060 176.094 -0.036 0.000 1.034 500 V CA -0.331 61.931 62.300 -0.064 0.000 0.893 500 V CB 1.597 33.336 31.823 -0.139 0.000 0.982 500 V HN 0.923 9.113 8.190 -0.000 0.000 0.452 501 c N 2.536 121.104 118.600 -0.054 0.000 2.396 501 c HA 0.568 5.138 4.570 0.001 0.000 0.321 501 c C 0.785 174.847 174.090 -0.047 0.000 1.233 501 c CA -0.907 55.394 56.329 -0.047 0.000 1.440 501 c CB 0.463 42.931 42.510 -0.070 0.000 2.110 501 c HN 1.006 9.236 8.230 -0.000 0.000 0.473 502 S N 1.370 117.052 115.700 -0.030 0.000 3.628 502 S HA -0.097 4.374 4.470 0.001 0.000 0.373 502 S C 1.255 175.836 174.600 -0.033 0.000 0.968 502 S CA 1.323 59.507 58.200 -0.026 0.000 1.215 502 S CB -1.503 61.678 63.200 -0.033 0.000 0.912 502 S HN 2.478 10.788 8.310 -0.000 0.000 0.495 503 G N -0.263 108.518 108.800 -0.032 0.000 2.212 503 G HA2 -0.368 3.593 3.960 0.001 0.000 0.267 503 G HA3 -0.368 3.593 3.960 0.001 0.000 0.267 503 G C 0.132 174.979 174.900 -0.088 0.000 1.002 503 G CA 1.214 46.285 45.100 -0.050 0.000 0.729 503 G HN 0.616 8.906 8.290 -0.000 0.000 0.517 510 Q N 1.962 121.774 119.800 0.020 0.000 2.259 510 Q HA 0.495 4.835 4.340 0.001 0.000 0.201 510 Q C 0.767 176.926 176.000 0.265 0.000 0.938 510 Q CA 1.114 56.949 55.803 0.054 0.000 0.872 510 Q CB 0.829 29.514 28.738 -0.088 0.000 0.971 510 Q HN 0.720 8.990 8.270 -0.000 0.000 0.494 511 G N -0.185 108.797 108.800 0.304 0.000 2.605 511 G HA2 0.699 4.659 3.960 0.001 0.000 0.296 511 G HA3 0.699 4.659 3.960 0.001 0.000 0.296 511 G C -1.175 173.843 174.900 0.196 0.000 1.304 511 G CA -0.590 44.731 45.100 0.368 0.000 0.941 511 G HN 0.022 8.312 8.290 -0.000 0.000 0.475 512 I N 0.563 121.267 120.570 0.223 0.000 2.509 512 I HA 0.256 4.427 4.170 0.001 0.000 0.293 512 I C -0.062 176.243 176.117 0.314 0.000 1.020 512 I CA -1.095 60.330 61.300 0.208 0.000 1.088 512 I CB 2.373 40.469 38.000 0.160 0.000 1.267 512 I HN 0.113 8.323 8.210 -0.000 0.000 0.430 513 V N 4.853 124.962 119.914 0.325 0.000 2.493 513 V HA 0.012 4.132 4.120 0.001 0.000 0.292 513 V C 0.734 176.934 176.094 0.177 0.000 1.016 513 V CA 0.593 63.096 62.300 0.338 0.000 1.097 513 V CB 0.709 32.697 31.823 0.276 0.000 0.947 513 V HN 0.975 9.165 8.190 -0.000 0.000 0.479 514 S N 4.735 120.430 115.700 -0.008 0.000 3.393 514 S HA 0.382 4.853 4.470 0.001 0.000 0.209 514 S C -0.014 174.655 174.600 0.114 0.000 0.897 514 S CA 0.018 58.301 58.200 0.137 0.000 0.825 514 S CB 0.557 63.849 63.200 0.153 0.000 0.898 514 S HN 0.886 9.196 8.310 -0.000 0.000 0.615 515 W N 0.161 121.288 121.300 -0.288 0.000 2.940 515 W HA 0.669 5.329 4.660 0.001 0.000 0.394 515 W C -0.455 175.863 176.519 -0.335 0.000 1.155 515 W CA -0.475 56.699 57.345 -0.285 0.000 1.165 515 W CB 0.355 29.644 29.460 -0.284 0.000 1.492 515 W HN 0.733 8.913 8.180 -0.000 0.000 0.593 516 G N 0.317 109.121 108.800 0.006 0.000 2.340 516 G HA2 0.399 4.360 3.960 0.001 0.000 0.298 516 G HA3 0.399 4.360 3.960 0.001 0.000 0.298 516 G C -1.807 173.199 174.900 0.176 0.000 1.498 516 G CA -0.689 44.310 45.100 -0.169 0.000 0.847 516 G HN 0.523 8.813 8.290 -0.000 0.000 0.594 520 A N 0.257 123.107 122.820 0.050 0.000 2.244 520 A HA -0.058 4.263 4.320 0.001 0.000 0.311 520 A C 0.834 178.442 177.584 0.039 0.000 1.361 520 A CA 1.822 53.890 52.037 0.051 0.000 1.021 520 A CB -1.073 17.951 19.000 0.039 0.000 0.956 520 A HN 0.452 8.602 8.150 -0.000 0.000 0.359 521 Q N 0.130 119.952 119.800 0.037 0.000 2.227 521 Q HA 0.327 4.667 4.340 0.001 0.000 0.245 521 Q C 0.166 176.173 176.000 0.011 0.000 0.926 521 Q CA -0.369 55.447 55.803 0.022 0.000 0.895 521 Q CB 0.756 29.507 28.738 0.021 0.000 1.230 521 Q HN 0.555 8.825 8.270 -0.000 0.000 0.450 522 K N 1.589 121.990 120.400 0.003 0.000 2.451 522 K HA -0.028 4.293 4.320 0.001 0.000 0.280 522 K C -0.116 176.463 176.600 -0.036 0.000 1.020 522 K CA 0.292 56.576 56.287 -0.005 0.000 1.008 522 K CB 0.014 32.511 32.500 -0.005 0.000 0.917 522 K HN 0.602 8.852 8.250 -0.000 0.000 0.478 523 N N 1.542 120.216 118.700 -0.043 0.000 2.714 523 N HA -0.173 4.568 4.740 0.001 0.000 0.250 523 N C -1.104 174.287 175.510 -0.199 0.000 1.117 523 N CA 0.777 53.768 53.050 -0.098 0.000 0.719 523 N CB -0.342 38.088 38.487 -0.096 0.000 1.081 523 N HN 0.432 8.812 8.380 -0.000 0.000 0.557 524 K N -0.369 119.949 120.400 -0.135 0.000 3.029 524 K HA 0.264 4.585 4.320 0.001 0.000 0.169 524 K C -2.623 173.989 176.600 0.020 0.000 1.090 524 K CA -1.152 55.047 56.287 -0.146 0.000 0.883 524 K CB 1.425 33.898 32.500 -0.045 0.000 1.080 524 K HN 0.160 8.410 8.250 -0.000 0.000 0.613 525 P HA 0.119 4.539 4.420 -0.000 0.000 0.276 525 P C 0.345 177.657 177.300 0.020 0.000 1.252 525 P CA -0.185 62.953 63.100 0.063 0.000 0.802 525 P CB 1.000 32.730 31.700 0.050 0.000 1.035 526 G N 0.327 109.102 108.800 -0.042 0.000 2.441 526 G HA2 0.375 4.335 3.960 0.001 0.000 0.243 526 G HA3 0.375 4.335 3.960 0.001 0.000 0.243 526 G C -0.462 173.999 174.900 -0.732 0.000 1.281 526 G CA -0.324 44.555 45.100 -0.368 0.000 0.854 526 G HN 0.346 8.636 8.290 -0.000 0.000 0.560 527 V N 2.608 121.785 119.914 -1.229 0.000 2.398 527 V HA 0.442 4.563 4.120 0.001 0.000 0.286 527 V C -0.885 174.401 176.094 -1.347 0.000 1.026 527 V CA -0.588 60.952 62.300 -1.268 0.000 0.868 527 V CB 0.770 31.413 31.823 -1.967 0.000 0.982 527 V HN 0.634 8.824 8.190 -0.000 0.000 0.443 528 Y N 0.876 120.736 120.300 -0.733 0.000 2.485 528 Y HA 0.468 5.019 4.550 0.001 0.000 0.345 528 Y C 0.843 176.491 175.900 -0.420 0.000 0.998 528 Y CA -0.957 56.767 58.100 -0.626 0.000 1.059 528 Y CB 1.669 39.597 38.460 -0.886 0.000 1.234 528 Y HN 0.521 8.801 8.280 -0.000 0.000 0.461 529 T N 2.683 117.264 114.554 0.044 0.000 2.902 529 T HA 0.003 4.353 4.350 0.001 0.000 0.301 529 T C 0.324 175.228 174.700 0.340 0.000 1.012 529 T CA -0.274 61.940 62.100 0.191 0.000 1.151 529 T CB 0.129 69.104 68.868 0.178 0.000 0.946 529 T HN 0.398 8.638 8.240 -0.000 0.000 0.542 530 K N 4.322 124.987 120.400 0.440 0.000 2.278 530 K HA 0.138 4.459 4.320 0.001 0.000 0.237 530 K C 1.330 178.167 176.600 0.395 0.000 1.229 530 K CA -0.306 56.283 56.287 0.503 0.000 1.155 530 K CB -0.425 32.291 32.500 0.359 0.000 1.590 530 K HN 0.437 8.687 8.250 -0.000 0.000 0.290 531 V N 1.450 121.615 119.914 0.419 0.000 2.280 531 V HA -0.477 3.643 4.120 0.001 0.000 0.258 531 V C 2.473 178.736 176.094 0.282 0.000 1.081 531 V CA 2.380 64.916 62.300 0.392 0.000 1.070 531 V CB -1.323 30.655 31.823 0.259 0.000 0.666 531 V HN 0.947 9.137 8.190 -0.000 0.000 0.450 532 c N 0.737 119.421 118.600 0.140 0.000 2.403 532 c HA -0.163 4.408 4.570 0.001 0.000 0.282 532 c C 2.260 176.346 174.090 -0.006 0.000 1.297 532 c CA 1.136 57.495 56.329 0.051 0.000 1.785 532 c CB -1.814 40.693 42.510 -0.005 0.000 1.963 532 c HN 0.644 8.874 8.230 -0.000 0.000 0.507 533 N N 0.078 118.709 118.700 -0.115 0.000 2.515 533 N HA 0.043 4.784 4.740 0.001 0.000 0.185 533 N C 0.563 175.818 175.510 -0.426 0.000 1.109 533 N CA 0.941 53.787 53.050 -0.340 0.000 0.903 533 N CB -0.395 37.750 38.487 -0.570 0.000 0.969 533 N HN 0.789 9.169 8.380 -0.000 0.000 0.450 534 Y N -1.152 119.237 120.300 0.148 0.000 2.612 534 Y HA 0.288 4.839 4.550 0.001 0.000 0.250 534 Y C 1.718 177.771 175.900 0.255 0.000 1.175 534 Y CA -0.375 57.877 58.100 0.254 0.000 1.205 534 Y CB 0.085 38.741 38.460 0.327 0.000 1.201 534 Y HN -0.215 8.065 8.280 -0.000 0.000 0.532 535 V N -0.523 119.532 119.914 0.235 0.000 2.287 535 V HA -0.326 3.795 4.120 0.001 0.000 0.248 535 V C 2.458 178.625 176.094 0.123 0.000 1.053 535 V CA 2.473 64.864 62.300 0.151 0.000 1.027 535 V CB -0.632 31.237 31.823 0.077 0.000 0.646 535 V HN 0.518 8.708 8.190 -0.000 0.000 0.447 536 S N -1.506 114.273 115.700 0.132 0.000 2.383 536 S HA -0.250 4.220 4.470 0.001 0.000 0.227 536 S C 1.654 176.335 174.600 0.135 0.000 1.026 536 S CA 1.661 59.921 58.200 0.101 0.000 0.981 536 S CB -0.474 62.781 63.200 0.093 0.000 0.818 536 S HN 0.741 9.051 8.310 -0.000 0.000 0.472 537 W N 1.858 123.196 121.300 0.063 0.000 2.388 537 W HA 0.069 4.730 4.660 0.001 0.000 0.294 537 W C 1.612 178.122 176.519 -0.015 0.000 1.212 537 W CA 1.126 58.500 57.345 0.048 0.000 1.271 537 W CB -0.384 29.169 29.460 0.155 0.000 1.126 537 W HN 0.305 8.485 8.180 -0.000 0.000 0.535 538 I N 0.781 121.310 120.570 -0.068 0.000 2.163 538 I HA -0.292 3.879 4.170 0.001 0.000 0.240 538 I C 2.317 178.197 176.117 -0.394 0.000 1.081 538 I CA 1.544 62.634 61.300 -0.350 0.000 1.353 538 I CB -0.701 37.254 38.000 -0.075 0.000 1.054 538 I HN -0.158 8.052 8.210 -0.000 0.000 0.407 539 K N 0.404 120.677 120.400 -0.213 0.000 2.280 539 K HA -0.227 4.094 4.320 0.001 0.000 0.202 539 K C 2.093 178.551 176.600 -0.238 0.000 1.047 539 K CA 1.006 57.171 56.287 -0.204 0.000 0.942 539 K CB -0.139 32.300 32.500 -0.103 0.000 0.739 539 K HN 0.442 8.692 8.250 -0.000 0.000 0.457 540 Q N 0.305 119.952 119.800 -0.255 0.000 2.212 540 Q HA -0.060 4.281 4.340 0.001 0.000 0.199 540 Q C 1.297 177.090 176.000 -0.345 0.000 0.950 540 Q CA 1.154 56.819 55.803 -0.232 0.000 0.863 540 Q CB 0.313 28.966 28.738 -0.142 0.000 0.944 540 Q HN 0.146 8.416 8.270 -0.000 0.000 0.465 541 T N 1.152 115.357 114.554 -0.583 0.000 2.896 541 T HA 0.066 4.416 4.350 0.001 0.000 0.263 541 T C 1.766 176.037 174.700 -0.714 0.000 1.050 541 T CA 0.666 62.365 62.100 -0.670 0.000 1.140 541 T CB 0.015 68.264 68.868 -1.032 0.000 0.877 541 T HN 0.237 8.477 8.240 -0.000 0.000 0.457 542 I N 1.206 121.238 120.570 -0.897 0.000 2.676 542 I HA -0.009 4.162 4.170 0.001 0.000 0.259 542 I C 2.283 178.160 176.117 -0.400 0.000 1.194 542 I CA 0.508 61.177 61.300 -1.051 0.000 1.473 542 I CB -0.140 37.239 38.000 -1.034 0.000 1.096 542 I HN 0.159 8.369 8.210 -0.000 0.000 0.443 543 A N -0.947 121.701 122.820 -0.288 0.000 2.345 543 A HA 0.190 4.510 4.320 0.001 0.000 0.225 543 A C 1.840 179.376 177.584 -0.081 0.000 1.243 543 A CA 0.292 52.248 52.037 -0.136 0.000 0.875 543 A CB -0.025 18.901 19.000 -0.124 0.000 0.929 543 A HN 0.281 8.431 8.150 -0.000 0.000 0.502 544 S N -0.403 115.247 115.700 -0.084 0.000 2.663 544 S HA 0.163 4.633 4.470 0.001 0.000 0.247 544 S C 0.681 175.304 174.600 0.037 0.000 1.074 544 S CA -0.430 57.753 58.200 -0.028 0.000 0.955 544 S CB 0.145 63.313 63.200 -0.053 0.000 0.901 544 S HN 0.571 8.881 8.310 -0.000 0.000 0.505 545 N N 0.000 118.761 118.700 0.102 0.000 1.763 545 N HA 0.000 4.741 4.740 0.001 0.000 0.220 545 N CA 0.000 53.183 53.050 0.221 0.000 0.885 545 N CB 0.000 38.724 38.487 0.395 0.000 1.341 545 N HN 0.000 8.380 8.380 -0.000 0.000 0.667