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 3hf9_1_m DATA FIRST_RESID 310 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQ 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 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E C 0.000 176.618 176.600 0.029 0.000 1.382 310 E CA 0.000 56.416 56.400 0.027 0.000 0.976 310 E CB 0.000 29.712 29.700 0.021 0.000 0.812 311 Q N 2.796 122.609 119.800 0.022 0.000 2.142 311 Q HA -0.333 4.007 4.340 -0.000 0.000 0.213 311 Q C 1.578 177.589 176.000 0.019 0.000 1.004 311 Q CA 2.947 58.762 55.803 0.021 0.000 0.883 311 Q CB -0.276 28.470 28.738 0.013 0.000 0.939 311 Q HN 0.658 8.928 8.270 -0.000 0.000 0.413 312 A N 0.409 123.234 122.820 0.008 0.000 1.958 312 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 312 A C 1.987 179.562 177.584 -0.015 0.000 1.178 312 A CA 2.154 54.186 52.037 -0.009 0.000 0.642 312 A CB -0.571 18.420 19.000 -0.015 0.000 0.816 312 A HN 0.544 8.694 8.150 -0.000 0.000 0.453 313 M N -1.554 118.058 119.600 0.021 0.000 2.447 313 M HA 0.077 4.557 4.480 -0.000 0.000 0.264 313 M C 1.961 178.346 176.300 0.142 0.000 1.095 313 M CA 1.000 56.340 55.300 0.068 0.000 1.125 313 M CB 0.041 32.716 32.600 0.125 0.000 1.389 313 M HN 0.377 8.667 8.290 -0.000 0.000 0.459 314 R N -1.058 119.501 120.500 0.098 0.000 2.140 314 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 314 R C 1.990 178.335 176.300 0.075 0.000 1.059 314 R CA 0.826 56.989 56.100 0.105 0.000 1.000 314 R CB -0.169 30.175 30.300 0.073 0.000 0.910 314 R HN 0.425 8.695 8.270 -0.000 0.000 0.455 315 E N 1.320 121.542 120.200 0.037 0.000 2.023 315 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 315 E C 1.904 178.506 176.600 0.003 0.000 1.003 315 E CA 1.404 57.811 56.400 0.011 0.000 0.809 315 E CB 0.155 29.851 29.700 -0.008 0.000 0.755 315 E HN 0.227 8.587 8.360 -0.000 0.000 0.449 316 R N 0.005 120.492 120.500 -0.021 0.000 2.083 316 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 316 R C 2.676 179.025 176.300 0.080 0.000 1.137 316 R CA 1.434 57.497 56.100 -0.062 0.000 0.951 316 R CB -0.609 29.501 30.300 -0.317 0.000 0.851 316 R HN 0.052 8.322 8.270 -0.000 0.000 0.434 317 S N 0.251 116.104 115.700 0.255 0.000 2.419 317 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 317 S C 1.728 176.327 174.600 -0.002 0.000 1.019 317 S CA 1.197 59.575 58.200 0.296 0.000 0.982 317 S CB -0.065 63.370 63.200 0.392 0.000 0.789 317 S HN 0.236 8.546 8.310 -0.000 0.000 0.490 318 E N 0.808 121.015 120.200 0.011 0.000 2.033 318 E HA -0.024 4.326 4.350 -0.000 0.000 0.189 318 E C 2.091 178.649 176.600 -0.071 0.000 0.979 318 E CA 0.675 57.059 56.400 -0.028 0.000 0.802 318 E CB -0.858 28.842 29.700 0.001 0.000 0.763 318 E HN 0.448 8.808 8.360 -0.000 0.000 0.449 319 L N 1.208 122.398 121.223 -0.056 0.000 2.010 319 L HA -0.267 4.073 4.340 -0.000 0.000 0.219 319 L C 2.186 178.996 176.870 -0.099 0.000 1.077 319 L CA 2.599 57.404 54.840 -0.058 0.000 0.773 319 L CB -0.817 41.218 42.059 -0.041 0.000 0.892 319 L HN 0.099 8.329 8.230 -0.000 0.000 0.436 320 A N -0.646 122.071 122.820 -0.171 0.000 1.845 320 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 320 A C 2.547 179.912 177.584 -0.365 0.000 1.195 320 A CA 1.950 53.808 52.037 -0.297 0.000 0.616 320 A CB -0.820 17.858 19.000 -0.537 0.000 0.832 320 A HN 0.506 8.656 8.150 -0.000 0.000 0.443 321 R N -0.201 120.002 120.500 -0.496 0.000 2.159 321 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 321 R C 2.080 178.325 176.300 -0.092 0.000 1.131 321 R CA 1.749 57.697 56.100 -0.253 0.000 0.982 321 R CB -0.194 30.033 30.300 -0.122 0.000 0.868 321 R HN 0.577 8.847 8.270 -0.000 0.000 0.453 322 K N -1.073 119.276 120.400 -0.084 0.000 1.991 322 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 322 K C 2.084 178.670 176.600 -0.024 0.000 1.045 322 K CA 1.261 57.526 56.287 -0.037 0.000 0.937 322 K CB -0.388 32.093 32.500 -0.031 0.000 0.720 322 K HN 0.276 8.526 8.250 -0.000 0.000 0.438 323 G N 1.680 110.462 108.800 -0.031 0.000 2.475 323 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 323 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 323 G C 1.480 176.387 174.900 0.012 0.000 1.125 323 G CA 0.913 46.008 45.100 -0.007 0.000 0.755 323 G HN 0.172 8.462 8.290 -0.000 0.000 0.565 324 I N 1.015 121.588 120.570 0.006 0.000 2.353 324 I HA -0.045 4.125 4.170 -0.000 0.000 0.248 324 I C 3.078 179.211 176.117 0.028 0.000 1.119 324 I CA 0.799 62.118 61.300 0.031 0.000 1.417 324 I CB -0.134 37.895 38.000 0.049 0.000 1.078 324 I HN 0.221 8.431 8.210 -0.000 0.000 0.421 325 A N 0.720 123.551 122.820 0.018 0.000 2.209 325 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 325 A C 2.103 179.698 177.584 0.018 0.000 1.158 325 A CA 0.853 52.901 52.037 0.019 0.000 0.742 325 A CB -0.456 18.553 19.000 0.015 0.000 0.790 325 A HN 0.371 8.521 8.150 -0.000 0.000 0.472 326 R N -0.945 119.566 120.500 0.019 0.000 2.362 326 R HA 0.386 4.726 4.340 -0.000 0.000 0.227 326 R C 0.600 176.918 176.300 0.030 0.000 0.905 326 R CA 0.423 56.536 56.100 0.021 0.000 1.067 326 R CB 0.286 30.596 30.300 0.017 0.000 1.078 326 R HN 0.415 8.685 8.270 -0.000 0.000 0.516 327 A N 1.284 124.126 122.820 0.036 0.000 2.261 327 A HA 0.423 4.743 4.320 -0.000 0.000 0.323 327 A C -0.253 177.353 177.584 0.036 0.000 1.107 327 A CA -0.704 51.362 52.037 0.048 0.000 0.883 327 A CB 0.697 19.738 19.000 0.069 0.000 1.251 327 A HN -0.086 8.064 8.150 -0.000 0.000 0.502 328 K N 0.924 121.348 120.400 0.041 0.000 2.355 328 K HA 0.249 4.569 4.320 -0.000 0.000 0.270 328 K C 0.015 176.624 176.600 0.015 0.000 1.003 328 K CA 0.203 56.508 56.287 0.030 0.000 0.957 328 K CB 0.434 32.956 32.500 0.038 0.000 0.939 328 K HN 0.577 8.827 8.250 -0.000 0.000 0.482 329 S N 0.617 116.325 115.700 0.014 0.000 2.610 329 S HA 0.435 4.905 4.470 -0.000 0.000 0.273 329 S C -0.096 174.509 174.600 0.008 0.000 1.274 329 S CA -0.868 57.337 58.200 0.008 0.000 1.023 329 S CB 1.184 64.391 63.200 0.013 0.000 0.962 329 S HN 0.302 8.612 8.310 -0.000 0.000 0.523 330 V N 2.248 122.164 119.914 0.004 0.000 2.841 330 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 330 V C -0.796 175.322 176.094 0.040 0.000 1.090 330 V CA -0.646 61.664 62.300 0.018 0.000 0.930 330 V CB 2.089 33.900 31.823 -0.021 0.000 1.014 330 V HN 0.648 8.838 8.190 -0.000 0.000 0.425 331 V N 2.483 122.440 119.914 0.071 0.000 2.709 331 V HA 0.914 5.034 4.120 -0.000 0.000 0.308 331 V C -0.186 175.960 176.094 0.085 0.000 1.062 331 V CA -0.409 61.933 62.300 0.069 0.000 0.901 331 V CB 2.034 33.880 31.823 0.039 0.000 1.003 331 V HN 1.093 9.283 8.190 -0.000 0.000 0.425 332 A N 5.906 128.752 122.820 0.043 0.000 2.359 332 A HA 0.971 5.291 4.320 -0.000 0.000 0.303 332 A C -1.042 176.504 177.584 -0.062 0.000 1.066 332 A CA -0.492 51.488 52.037 -0.096 0.000 0.730 332 A CB 1.333 20.264 19.000 -0.115 0.000 1.211 332 A HN 1.115 9.265 8.150 -0.000 0.000 0.439 333 L N -0.080 121.098 121.223 -0.075 0.000 2.393 333 L HA 1.019 5.359 4.340 -0.000 0.000 0.260 333 L C -0.150 176.763 176.870 0.071 0.000 1.002 333 L CA -1.077 53.786 54.840 0.039 0.000 0.818 333 L CB 2.193 44.314 42.059 0.102 0.000 1.369 333 L HN 0.712 8.942 8.230 -0.000 0.000 0.412 334 A N 1.767 124.670 122.820 0.139 0.000 2.274 334 A HA 0.733 5.053 4.320 -0.000 0.000 0.309 334 A C -0.971 176.783 177.584 0.282 0.000 1.226 334 A CA -0.347 51.762 52.037 0.120 0.000 0.853 334 A CB 0.283 19.321 19.000 0.063 0.000 1.146 334 A HN 0.839 8.989 8.150 -0.000 0.000 0.518 335 Y N -0.637 119.718 120.300 0.091 0.000 2.662 335 Y HA 0.687 5.237 4.550 -0.000 0.000 0.335 335 Y C 0.982 176.904 175.900 0.038 0.000 1.066 335 Y CA -0.545 57.598 58.100 0.072 0.000 1.116 335 Y CB 1.091 39.579 38.460 0.047 0.000 1.308 335 Y HN 0.604 8.884 8.280 -0.000 0.000 0.502 336 A N 1.192 124.124 122.820 0.187 0.000 1.908 336 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 336 A C 2.027 179.564 177.584 -0.079 0.000 1.181 336 A CA 2.215 54.284 52.037 0.053 0.000 0.627 336 A CB -1.724 17.339 19.000 0.104 0.000 0.818 336 A HN 1.203 9.353 8.150 -0.000 0.000 0.445 337 G N -1.601 107.199 108.800 -0.000 0.000 2.422 337 G HA2 0.329 4.289 3.960 -0.000 0.000 0.218 337 G HA3 0.329 4.289 3.960 -0.000 0.000 0.218 337 G C 0.851 175.387 174.900 -0.606 0.000 1.146 337 G CA 1.286 46.340 45.100 -0.077 0.000 0.769 337 G HN 1.437 9.727 8.290 -0.000 0.000 0.547 338 G N -1.935 105.976 108.800 -1.482 0.000 2.452 338 G HA2 0.352 4.312 3.960 -0.000 0.000 0.224 338 G HA3 0.352 4.312 3.960 -0.000 0.000 0.224 338 G C -1.734 172.675 174.900 -0.818 0.000 1.208 338 G CA 0.015 44.645 45.100 -0.784 0.000 0.946 338 G HN 0.486 8.776 8.290 -0.000 0.000 0.481 339 V N 0.854 120.572 119.914 -0.327 0.000 2.483 339 V HA 0.691 4.811 4.120 -0.000 0.000 0.295 339 V C -0.459 175.594 176.094 -0.068 0.000 1.035 339 V CA -0.571 61.611 62.300 -0.196 0.000 0.896 339 V CB 1.362 33.045 31.823 -0.233 0.000 0.986 339 V HN 0.815 9.005 8.190 -0.000 0.000 0.447 340 L N 5.440 126.652 121.223 -0.019 0.000 2.322 340 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 340 L C -1.171 175.573 176.870 -0.209 0.000 1.014 340 L CA 0.121 54.980 54.840 0.032 0.000 0.815 340 L CB 1.212 43.361 42.059 0.152 0.000 1.247 340 L HN 0.434 8.664 8.230 -0.000 0.000 0.421 341 F N 4.728 124.758 119.950 0.133 0.000 2.427 341 F HA 0.683 5.210 4.527 -0.000 0.000 0.346 341 F C -0.227 175.620 175.800 0.079 0.000 1.120 341 F CA -0.667 57.397 58.000 0.106 0.000 1.033 341 F CB 1.981 41.065 39.000 0.139 0.000 1.126 341 F HN 0.139 8.439 8.300 -0.000 0.000 0.462 342 V N 2.962 123.008 119.914 0.221 0.000 2.524 342 V HA 0.820 4.940 4.120 -0.000 0.000 0.297 342 V C -0.616 175.545 176.094 0.112 0.000 1.035 342 V CA -0.824 61.559 62.300 0.137 0.000 0.867 342 V CB 1.434 33.303 31.823 0.076 0.000 1.004 342 V HN 0.898 9.088 8.190 -0.000 0.000 0.426 343 A N 3.726 126.605 122.820 0.099 0.000 2.386 343 A HA 0.833 5.153 4.320 -0.000 0.000 0.311 343 A C -0.271 177.345 177.584 0.054 0.000 1.068 343 A CA -0.759 51.318 52.037 0.066 0.000 0.743 343 A CB 1.228 20.263 19.000 0.057 0.000 1.258 343 A HN 0.978 9.128 8.150 -0.000 0.000 0.429 344 E N 1.586 121.810 120.200 0.039 0.000 2.290 344 E HA 0.388 4.738 4.350 -0.000 0.000 0.277 344 E C -0.682 175.942 176.600 0.040 0.000 1.035 344 E CA -0.446 55.975 56.400 0.035 0.000 0.873 344 E CB 0.655 30.371 29.700 0.025 0.000 1.029 344 E HN 0.389 8.749 8.360 -0.000 0.000 0.419 345 N N 4.467 123.191 118.700 0.040 0.000 2.599 345 N HA 0.184 4.924 4.740 -0.000 0.000 0.283 345 N C -2.413 173.114 175.510 0.029 0.000 1.160 345 N CA -2.030 51.045 53.050 0.043 0.000 0.869 345 N CB 1.746 40.269 38.487 0.061 0.000 1.448 345 N HN 0.219 8.599 8.380 -0.000 0.000 0.535 346 P HA -0.042 4.378 4.420 -0.000 0.000 0.214 346 P C 0.462 177.763 177.300 0.002 0.000 1.162 346 P CA 0.669 63.774 63.100 0.009 0.000 0.874 346 P CB 0.068 31.770 31.700 0.003 0.000 0.784 347 S N 0.130 115.824 115.700 -0.010 0.000 2.558 347 S HA -0.035 4.435 4.470 -0.000 0.000 0.291 347 S C 1.330 175.924 174.600 -0.009 0.000 1.306 347 S CA -0.255 57.930 58.200 -0.026 0.000 1.056 347 S CB 0.157 63.316 63.200 -0.069 0.000 0.836 347 S HN 0.204 8.514 8.310 -0.000 0.000 0.504 348 R N 1.718 122.212 120.500 -0.010 0.000 2.334 348 R HA 0.186 4.526 4.340 -0.000 0.000 0.212 348 R C 1.333 177.639 176.300 0.009 0.000 0.897 348 R CA 0.669 56.773 56.100 0.007 0.000 1.056 348 R CB -0.180 30.125 30.300 0.008 0.000 1.046 348 R HN 0.606 8.876 8.270 -0.000 0.000 0.513 349 S N 0.291 115.982 115.700 -0.015 0.000 2.524 349 S HA 0.279 4.749 4.470 -0.000 0.000 0.222 349 S C 0.623 175.205 174.600 -0.029 0.000 1.040 349 S CA -0.578 57.614 58.200 -0.013 0.000 0.915 349 S CB 0.160 63.344 63.200 -0.027 0.000 0.831 349 S HN 0.096 8.406 8.310 -0.000 0.000 0.492 350 L N 2.549 123.713 121.223 -0.098 0.000 2.275 350 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 350 L C -0.400 176.484 176.870 0.024 0.000 1.046 350 L CA -0.362 54.352 54.840 -0.209 0.000 0.805 350 L CB 1.272 42.971 42.059 -0.600 0.000 1.193 350 L HN 0.214 8.444 8.230 -0.000 0.000 0.426 351 Q N 2.878 122.837 119.800 0.265 0.000 2.353 351 Q HA 0.352 4.692 4.340 -0.000 0.000 0.268 351 Q C -0.375 175.943 176.000 0.530 0.000 1.045 351 Q CA -0.717 55.283 55.803 0.329 0.000 0.811 351 Q CB 2.834 31.723 28.738 0.252 0.000 1.305 351 Q HN 0.494 8.764 8.270 -0.000 0.000 0.447 352 K N 1.064 121.677 120.400 0.355 0.000 2.353 352 K HA 0.320 4.640 4.320 -0.000 0.000 0.195 352 K C 0.102 176.750 176.600 0.079 0.000 1.031 352 K CA 0.414 56.830 56.287 0.215 0.000 1.079 352 K CB 0.759 33.276 32.500 0.029 0.000 0.857 352 K HN 0.471 8.721 8.250 -0.000 0.000 0.535 353 I N 0.062 120.712 120.570 0.134 0.000 2.545 353 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 353 I C -0.682 175.475 176.117 0.066 0.000 1.040 353 I CA -0.816 60.498 61.300 0.023 0.000 1.068 353 I CB 2.196 40.210 38.000 0.023 0.000 1.251 353 I HN -0.171 8.039 8.210 -0.000 0.000 0.424 354 S N 3.759 119.397 115.700 -0.103 0.000 2.565 354 S HA 0.281 4.751 4.470 -0.000 0.000 0.269 354 S C -1.177 172.915 174.600 -0.846 0.000 1.153 354 S CA -0.684 57.265 58.200 -0.418 0.000 0.835 354 S CB 1.903 65.003 63.200 -0.166 0.000 1.122 354 S HN 0.704 9.014 8.310 -0.000 0.000 0.462 355 E N 2.060 121.479 120.200 -1.301 0.000 2.383 355 E HA 0.332 4.682 4.350 -0.000 0.000 0.264 355 E C 0.049 176.485 176.600 -0.273 0.000 1.050 355 E CA -0.205 55.737 56.400 -0.763 0.000 0.896 355 E CB 0.552 29.934 29.700 -0.530 0.000 0.982 355 E HN 0.652 9.012 8.360 -0.000 0.000 0.424 356 L N 2.660 123.847 121.223 -0.060 0.000 2.588 356 L HA 0.276 4.616 4.340 -0.000 0.000 0.194 356 L C -0.087 176.900 176.870 0.194 0.000 1.070 356 L CA -0.101 54.771 54.840 0.053 0.000 0.852 356 L CB 0.474 42.612 42.059 0.132 0.000 1.199 356 L HN 0.591 8.821 8.230 -0.000 0.000 0.486 357 Y N -0.589 119.732 120.300 0.036 0.000 2.829 357 Y HA 0.159 4.709 4.550 -0.000 0.000 0.322 357 Y C 0.450 176.394 175.900 0.072 0.000 1.357 357 Y CA -1.044 57.087 58.100 0.053 0.000 1.081 357 Y CB 0.747 39.246 38.460 0.065 0.000 1.339 357 Y HN -0.054 8.226 8.280 -0.000 0.000 0.469 358 D N 0.357 120.701 120.400 -0.093 0.000 2.355 358 D HA -0.217 4.423 4.640 -0.000 0.000 0.192 358 D C 1.192 177.538 176.300 0.077 0.000 1.014 358 D CA 1.984 55.971 54.000 -0.021 0.000 0.862 358 D CB 0.089 40.896 40.800 0.012 0.000 0.986 358 D HN 0.343 8.713 8.370 -0.000 0.000 0.456 359 R N -0.190 120.360 120.500 0.083 0.000 2.432 359 R HA 0.227 4.567 4.340 -0.000 0.000 0.260 359 R C 0.151 176.522 176.300 0.118 0.000 0.935 359 R CA -0.135 55.986 56.100 0.035 0.000 1.080 359 R CB 0.239 30.432 30.300 -0.178 0.000 1.155 359 R HN 0.219 8.489 8.270 -0.000 0.000 0.531 360 V N -0.934 119.091 119.914 0.184 0.000 2.540 360 V HA 0.908 5.028 4.120 -0.000 0.000 0.302 360 V C -0.255 175.985 176.094 0.243 0.000 1.035 360 V CA -0.617 61.817 62.300 0.222 0.000 0.873 360 V CB 1.773 33.721 31.823 0.208 0.000 0.992 360 V HN 0.213 8.403 8.190 -0.000 0.000 0.428 361 G N 4.324 113.310 108.800 0.310 0.000 2.735 361 G HA2 0.800 4.760 3.960 -0.000 0.000 0.301 361 G HA3 0.800 4.760 3.960 -0.000 0.000 0.301 361 G C -1.626 173.415 174.900 0.235 0.000 1.279 361 G CA -0.747 44.493 45.100 0.233 0.000 1.019 361 G HN 1.290 9.580 8.290 -0.000 0.000 0.497 362 F N -0.055 119.755 119.950 -0.234 0.000 2.588 362 F HA 0.737 5.264 4.527 -0.000 0.000 0.314 362 F C -0.658 174.911 175.800 -0.385 0.000 1.134 362 F CA -1.021 56.870 58.000 -0.182 0.000 0.961 362 F CB 1.719 40.671 39.000 -0.080 0.000 1.239 362 F HN 0.810 9.110 8.300 -0.000 0.000 0.448 363 A N 4.104 126.444 122.820 -0.801 0.000 2.422 363 A HA 0.999 5.318 4.320 -0.000 0.000 0.302 363 A C -1.675 175.374 177.584 -0.892 0.000 1.041 363 A CA -0.147 51.473 52.037 -0.695 0.000 0.708 363 A CB 1.339 20.173 19.000 -0.277 0.000 1.257 363 A HN 1.746 9.896 8.150 -0.000 0.000 0.414 364 A N 0.535 122.856 122.820 -0.832 0.000 2.515 364 A HA 0.989 5.309 4.320 -0.000 0.000 0.296 364 A C -0.338 176.782 177.584 -0.774 0.000 1.094 364 A CA -0.064 51.469 52.037 -0.840 0.000 0.718 364 A CB 1.566 20.002 19.000 -0.940 0.000 1.307 364 A HN 2.502 10.652 8.150 -0.000 0.000 0.408 365 A N -0.212 122.294 122.820 -0.524 0.000 2.435 365 A HA 1.001 5.321 4.320 -0.000 0.000 0.304 365 A C 0.302 177.804 177.584 -0.135 0.000 1.064 365 A CA 0.199 52.043 52.037 -0.322 0.000 0.727 365 A CB 1.278 20.191 19.000 -0.145 0.000 1.284 365 A HN 2.843 10.993 8.150 -0.000 0.000 0.415 366 G N 0.556 109.386 108.800 0.049 0.000 2.236 366 G HA2 0.120 4.080 3.960 -0.000 0.000 0.231 366 G HA3 0.120 4.080 3.960 -0.000 0.000 0.231 366 G C -0.651 174.459 174.900 0.349 0.000 1.334 366 G CA -0.346 44.865 45.100 0.185 0.000 1.137 366 G HN 0.817 9.107 8.290 -0.000 0.000 0.482 367 K N 0.488 121.050 120.400 0.270 0.000 2.349 367 K HA 0.431 4.751 4.320 -0.000 0.000 0.288 367 K C 1.124 177.787 176.600 0.104 0.000 1.058 367 K CA -0.405 55.982 56.287 0.167 0.000 0.953 367 K CB 0.371 32.884 32.500 0.023 0.000 0.997 367 K HN 0.392 8.642 8.250 -0.000 0.000 0.477 368 F N 5.594 125.457 119.950 -0.145 0.000 2.025 368 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 368 F C 2.125 177.510 175.800 -0.691 0.000 1.132 368 F CA 2.455 60.038 58.000 -0.694 0.000 1.191 368 F CB -0.315 38.472 39.000 -0.355 0.000 0.963 368 F HN 0.782 9.082 8.300 -0.000 0.000 0.481 369 N N 0.520 119.041 118.700 -0.299 0.000 2.242 369 N HA -0.277 4.463 4.740 -0.000 0.000 0.191 369 N C 1.408 176.663 175.510 -0.425 0.000 1.005 369 N CA 2.231 55.079 53.050 -0.336 0.000 0.877 369 N CB -0.921 37.492 38.487 -0.124 0.000 0.983 369 N HN 0.599 8.979 8.380 -0.000 0.000 0.439 370 E N -0.024 119.907 120.200 -0.448 0.000 2.042 370 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 370 E C 1.907 178.409 176.600 -0.163 0.000 0.974 370 E CA 1.083 57.188 56.400 -0.492 0.000 0.806 370 E CB -0.320 28.866 29.700 -0.857 0.000 0.769 370 E HN 0.569 8.929 8.360 -0.000 0.000 0.451 371 F N 1.450 121.329 119.950 -0.119 0.000 2.259 371 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 371 F C 1.656 177.415 175.800 -0.068 0.000 1.088 371 F CA 1.074 59.077 58.000 0.005 0.000 1.358 371 F CB -0.611 38.414 39.000 0.042 0.000 1.040 371 F HN -0.113 8.187 8.300 -0.000 0.000 0.505 372 D N 0.870 120.795 120.400 -0.793 0.000 2.084 372 D HA -0.259 4.381 4.640 -0.000 0.000 0.194 372 D C 2.051 178.178 176.300 -0.287 0.000 0.990 372 D CA 1.877 55.491 54.000 -0.642 0.000 0.826 372 D CB -0.409 39.636 40.800 -1.258 0.000 0.971 372 D HN 0.270 8.640 8.370 -0.000 0.000 0.453 373 N N -0.504 118.048 118.700 -0.247 0.000 2.089 373 N HA -0.213 4.527 4.740 -0.000 0.000 0.198 373 N C 1.813 177.345 175.510 0.037 0.000 1.017 373 N CA 1.568 54.581 53.050 -0.062 0.000 0.880 373 N CB -0.336 38.161 38.487 0.017 0.000 1.042 373 N HN 0.291 8.671 8.380 -0.000 0.000 0.446 374 L N -0.282 121.015 121.223 0.123 0.000 2.056 374 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 374 L C 2.682 179.632 176.870 0.134 0.000 1.078 374 L CA 1.054 56.026 54.840 0.221 0.000 0.749 374 L CB -0.489 41.739 42.059 0.282 0.000 0.901 374 L HN 0.294 8.524 8.230 -0.000 0.000 0.433 375 R N 0.508 120.931 120.500 -0.129 0.000 2.083 375 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 375 R C 2.482 178.635 176.300 -0.246 0.000 1.137 375 R CA 1.563 57.334 56.100 -0.549 0.000 0.951 375 R CB -0.079 29.817 30.300 -0.674 0.000 0.851 375 R HN 0.301 8.571 8.270 -0.000 0.000 0.434 376 R N -0.687 119.730 120.500 -0.138 0.000 2.070 376 R HA -0.085 4.255 4.340 -0.000 0.000 0.233 376 R C 2.449 178.733 176.300 -0.028 0.000 1.137 376 R CA 1.394 57.448 56.100 -0.077 0.000 0.945 376 R CB -0.720 29.545 30.300 -0.058 0.000 0.845 376 R HN 0.405 8.675 8.270 -0.000 0.000 0.430 377 G N 0.373 109.177 108.800 0.007 0.000 2.469 377 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 377 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 377 G C 1.476 176.378 174.900 0.004 0.000 1.136 377 G CA 1.044 46.157 45.100 0.021 0.000 0.759 377 G HN 0.478 8.768 8.290 -0.000 0.000 0.562 378 G N 0.934 109.728 108.800 -0.011 0.000 2.404 378 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 378 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 378 G C 1.769 176.685 174.900 0.026 0.000 1.174 378 G CA 0.737 45.786 45.100 -0.085 0.000 0.780 378 G HN 0.426 8.716 8.290 -0.000 0.000 0.537 379 I N 0.116 120.688 120.570 0.004 0.000 2.118 379 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 379 I C 3.067 179.218 176.117 0.058 0.000 1.070 379 I CA 1.240 62.559 61.300 0.033 0.000 1.327 379 I CB -0.282 37.709 38.000 -0.015 0.000 1.034 379 I HN 0.146 8.356 8.210 -0.000 0.000 0.405 380 Q N 0.200 120.024 119.800 0.040 0.000 2.062 380 Q HA -0.286 4.054 4.340 -0.000 0.000 0.209 380 Q C 2.208 178.244 176.000 0.059 0.000 0.996 380 Q CA 2.340 58.168 55.803 0.042 0.000 0.859 380 Q CB -0.686 28.076 28.738 0.039 0.000 0.920 380 Q HN 0.523 8.793 8.270 -0.000 0.000 0.415 381 F N 0.598 120.503 119.950 -0.074 0.000 2.075 381 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 381 F C 2.171 177.911 175.800 -0.100 0.000 1.113 381 F CA 1.632 59.576 58.000 -0.093 0.000 1.218 381 F CB -0.455 38.455 39.000 -0.151 0.000 0.984 381 F HN 0.078 8.378 8.300 -0.000 0.000 0.472 382 A N 0.275 123.097 122.820 0.003 0.000 1.851 382 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 382 A C 2.099 179.514 177.584 -0.282 0.000 1.195 382 A CA 2.157 54.064 52.037 -0.217 0.000 0.622 382 A CB -1.317 17.655 19.000 -0.047 0.000 0.831 382 A HN 0.483 8.633 8.150 -0.000 0.000 0.444 383 D N -0.874 119.548 120.400 0.036 0.000 2.133 383 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 383 D C 2.083 178.416 176.300 0.055 0.000 0.997 383 D CA 1.861 55.974 54.000 0.188 0.000 0.840 383 D CB -0.541 40.345 40.800 0.144 0.000 0.947 383 D HN 0.423 8.793 8.370 -0.000 0.000 0.452 384 T N 1.215 115.731 114.554 -0.064 0.000 2.622 384 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 384 T C 1.945 176.591 174.700 -0.090 0.000 1.047 384 T CA 1.011 63.064 62.100 -0.079 0.000 1.159 384 T CB 0.027 68.812 68.868 -0.138 0.000 0.863 384 T HN 0.090 8.330 8.240 -0.000 0.000 0.422 385 R N 0.685 121.007 120.500 -0.297 0.000 2.096 385 R HA -0.053 4.287 4.340 -0.000 0.000 0.240 385 R C 2.808 179.109 176.300 0.001 0.000 1.139 385 R CA 1.615 57.605 56.100 -0.182 0.000 0.952 385 R CB -1.422 28.598 30.300 -0.468 0.000 0.854 385 R HN 0.520 8.790 8.270 -0.000 0.000 0.436 386 G N -0.200 108.555 108.800 -0.076 0.000 2.442 386 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 386 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 386 G C 1.392 176.403 174.900 0.186 0.000 1.141 386 G CA 0.702 45.866 45.100 0.107 0.000 0.763 386 G HN 0.356 8.646 8.290 -0.000 0.000 0.554 387 Y N 1.500 121.821 120.300 0.035 0.000 2.286 387 Y HA 0.282 4.831 4.550 -0.000 0.000 0.293 387 Y C 2.759 178.625 175.900 -0.057 0.000 1.124 387 Y CA 0.894 58.996 58.100 0.003 0.000 1.178 387 Y CB -0.103 38.349 38.460 -0.013 0.000 1.010 387 Y HN 0.212 8.492 8.280 -0.000 0.000 0.536 388 A N -1.925 120.861 122.820 -0.056 0.000 2.208 388 A HA 0.125 4.445 4.320 -0.000 0.000 0.209 388 A C 0.377 177.568 177.584 -0.656 0.000 1.161 388 A CA 0.674 52.508 52.037 -0.339 0.000 0.782 388 A CB -0.435 18.379 19.000 -0.310 0.000 0.816 388 A HN 0.548 8.698 8.150 -0.000 0.000 0.477 389 Y N -0.451 119.785 120.300 -0.106 0.000 2.473 389 Y HA 0.370 4.920 4.550 -0.000 0.000 0.094 389 Y C -0.391 175.465 175.900 -0.073 0.000 0.933 389 Y CA -0.298 57.749 58.100 -0.088 0.000 1.798 389 Y CB 0.147 38.559 38.460 -0.079 0.000 1.118 389 Y HN 0.280 8.560 8.280 -0.000 0.000 0.223 390 D N -1.209 119.286 120.400 0.159 0.000 2.531 390 D HA 0.379 5.019 4.640 -0.000 0.000 0.244 390 D C 0.027 176.400 176.300 0.122 0.000 1.090 390 D CA -0.834 53.219 54.000 0.089 0.000 0.989 390 D CB 1.244 42.080 40.800 0.060 0.000 1.433 390 D HN 0.086 8.456 8.370 -0.000 0.000 0.492 391 R N -0.583 120.011 120.500 0.156 0.000 2.237 391 R HA 0.020 4.360 4.340 -0.000 0.000 0.219 391 R C 1.580 178.047 176.300 0.278 0.000 1.080 391 R CA 0.623 56.900 56.100 0.294 0.000 0.995 391 R CB -0.045 30.423 30.300 0.280 0.000 0.875 391 R HN 0.386 8.656 8.270 -0.000 0.000 0.462 392 R N 0.455 121.042 120.500 0.145 0.000 2.313 392 R HA -0.073 4.267 4.340 -0.000 0.000 0.199 392 R C 1.210 177.555 176.300 0.075 0.000 0.958 392 R CA 0.647 56.809 56.100 0.104 0.000 1.047 392 R CB 0.112 30.382 30.300 -0.051 0.000 0.955 392 R HN 0.119 8.389 8.270 -0.000 0.000 0.481 393 D N -0.809 119.609 120.400 0.029 0.000 2.277 393 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 393 D C -0.203 176.055 176.300 -0.071 0.000 0.962 393 D CA 0.421 54.391 54.000 -0.050 0.000 0.865 393 D CB 0.398 41.130 40.800 -0.113 0.000 0.939 393 D HN -0.113 8.257 8.370 -0.000 0.000 0.510 394 V N 1.545 121.410 119.914 -0.083 0.000 2.439 394 V HA 0.316 4.436 4.120 -0.000 0.000 0.271 394 V C 0.431 176.536 176.094 0.020 0.000 1.040 394 V CA 0.238 62.451 62.300 -0.144 0.000 1.002 394 V CB 0.585 32.097 31.823 -0.520 0.000 1.000 394 V HN 0.346 8.536 8.190 -0.000 0.000 0.477 395 T N 1.213 115.775 114.554 0.014 0.000 2.909 395 T HA 0.557 4.907 4.350 -0.000 0.000 0.299 395 T C 1.189 175.900 174.700 0.018 0.000 1.073 395 T CA -0.035 62.094 62.100 0.049 0.000 0.999 395 T CB 1.816 70.706 68.868 0.036 0.000 1.098 395 T HN 0.618 8.858 8.240 -0.000 0.000 0.477 396 G N 1.656 110.491 108.800 0.059 0.000 2.529 396 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 396 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 396 G C 1.535 176.262 174.900 -0.287 0.000 1.177 396 G CA 0.841 45.954 45.100 0.021 0.000 0.773 396 G HN 0.782 9.072 8.290 -0.000 0.000 0.573 397 R N 0.509 120.837 120.500 -0.287 0.000 2.159 397 R HA -0.214 4.126 4.340 -0.000 0.000 0.249 397 R C 2.605 178.713 176.300 -0.321 0.000 1.136 397 R CA 2.523 58.369 56.100 -0.422 0.000 0.951 397 R CB -0.909 29.334 30.300 -0.096 0.000 0.876 397 R HN 0.639 8.909 8.270 -0.000 0.000 0.440 398 Q N -0.037 119.662 119.800 -0.168 0.000 2.020 398 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 398 Q C 2.482 178.377 176.000 -0.175 0.000 0.982 398 Q CA 1.625 57.355 55.803 -0.121 0.000 0.838 398 Q CB -0.119 28.600 28.738 -0.031 0.000 0.899 398 Q HN 0.396 8.666 8.270 -0.000 0.000 0.423 399 L N 0.289 121.422 121.223 -0.150 0.000 2.042 399 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 399 L C 2.595 179.325 176.870 -0.233 0.000 1.076 399 L CA 1.156 55.863 54.840 -0.222 0.000 0.749 399 L CB -0.630 41.390 42.059 -0.066 0.000 0.893 399 L HN 0.336 8.566 8.230 -0.000 0.000 0.432 400 A N 0.131 122.851 122.820 -0.167 0.000 1.865 400 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 400 A C 2.102 179.620 177.584 -0.109 0.000 1.191 400 A CA 2.168 54.151 52.037 -0.089 0.000 0.623 400 A CB -0.862 17.934 19.000 -0.340 0.000 0.826 400 A HN 0.484 8.634 8.150 -0.000 0.000 0.444 401 N N 0.267 118.849 118.700 -0.197 0.000 2.069 401 N HA -0.176 4.564 4.740 -0.000 0.000 0.196 401 N C 1.620 177.012 175.510 -0.197 0.000 1.024 401 N CA 2.096 55.046 53.050 -0.167 0.000 0.869 401 N CB -0.582 37.805 38.487 -0.167 0.000 1.035 401 N HN 0.217 8.597 8.380 -0.000 0.000 0.434 402 V N 0.044 119.760 119.914 -0.331 0.000 2.307 402 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 402 V C 1.892 177.795 176.094 -0.319 0.000 1.045 402 V CA 1.478 63.493 62.300 -0.474 0.000 1.024 402 V CB -0.816 30.438 31.823 -0.949 0.000 0.651 402 V HN 0.259 8.449 8.190 -0.000 0.000 0.449 403 Y N 0.786 120.972 120.300 -0.191 0.000 2.224 403 Y HA -0.169 4.381 4.550 -0.000 0.000 0.289 403 Y C 2.525 178.368 175.900 -0.095 0.000 1.146 403 Y CA 0.936 58.972 58.100 -0.106 0.000 1.182 403 Y CB -1.194 37.245 38.460 -0.034 0.000 0.983 403 Y HN 0.189 8.469 8.280 -0.000 0.000 0.524 404 A N -0.012 122.841 122.820 0.055 0.000 1.865 404 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 404 A C 2.133 179.696 177.584 -0.036 0.000 1.191 404 A CA 2.059 54.090 52.037 -0.011 0.000 0.623 404 A CB -0.828 18.148 19.000 -0.040 0.000 0.826 404 A HN 0.546 8.696 8.150 -0.000 0.000 0.444 405 Q N -1.145 118.616 119.800 -0.065 0.000 2.291 405 Q HA -0.100 4.240 4.340 -0.000 0.000 0.205 405 Q C 2.006 177.972 176.000 -0.056 0.000 0.970 405 Q CA 1.621 57.385 55.803 -0.066 0.000 0.876 405 Q CB -0.244 28.440 28.738 -0.089 0.000 0.935 405 Q HN 0.716 8.986 8.270 -0.000 0.000 0.455 406 T N 0.943 115.464 114.554 -0.055 0.000 2.814 406 T HA 0.005 4.355 4.350 -0.000 0.000 0.254 406 T C 1.875 176.542 174.700 -0.056 0.000 1.037 406 T CA 0.469 62.535 62.100 -0.056 0.000 1.143 406 T CB -0.102 68.740 68.868 -0.042 0.000 0.866 406 T HN 0.150 8.390 8.240 -0.000 0.000 0.431 407 L N 0.899 122.109 121.223 -0.022 0.000 2.079 407 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 407 L C 2.930 179.819 176.870 0.033 0.000 1.081 407 L CA 1.329 56.161 54.840 -0.012 0.000 0.752 407 L CB -0.938 41.133 42.059 0.020 0.000 0.896 407 L HN 0.378 8.608 8.230 -0.000 0.000 0.433 408 G N -0.936 107.868 108.800 0.007 0.000 2.421 408 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 408 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 408 G C 1.574 176.522 174.900 0.080 0.000 1.171 408 G CA 1.288 46.406 45.100 0.031 0.000 0.775 408 G HN 0.255 8.545 8.290 -0.000 0.000 0.543 409 T N 1.314 115.884 114.554 0.027 0.000 2.708 409 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 409 T C 2.402 177.119 174.700 0.029 0.000 1.037 409 T CA 1.101 63.213 62.100 0.019 0.000 1.146 409 T CB -0.208 68.651 68.868 -0.016 0.000 0.865 409 T HN 0.242 8.482 8.240 -0.000 0.000 0.435 410 I N 0.291 120.858 120.570 -0.005 0.000 2.118 410 I HA -0.195 3.975 4.170 -0.000 0.000 0.241 410 I C 2.124 178.288 176.117 0.078 0.000 1.070 410 I CA 1.557 62.843 61.300 -0.024 0.000 1.327 410 I CB -0.436 37.454 38.000 -0.182 0.000 1.034 410 I HN 0.171 8.381 8.210 -0.000 0.000 0.405 411 F N 1.210 121.165 119.950 0.007 0.000 2.250 411 F HA -0.251 4.276 4.527 -0.000 0.000 0.301 411 F C 2.415 178.240 175.800 0.043 0.000 1.077 411 F CA 1.855 59.889 58.000 0.058 0.000 1.348 411 F CB -0.243 38.806 39.000 0.082 0.000 1.040 411 F HN -0.048 8.252 8.300 -0.000 0.000 0.509 412 T N -0.788 113.839 114.554 0.121 0.000 2.866 412 T HA -0.032 4.318 4.350 -0.000 0.000 0.250 412 T C 1.580 176.267 174.700 -0.022 0.000 1.033 412 T CA 1.348 63.474 62.100 0.044 0.000 1.145 412 T CB -0.001 68.923 68.868 0.094 0.000 0.866 412 T HN 0.280 8.520 8.240 -0.000 0.000 0.434 413 E N 0.045 120.242 120.200 -0.005 0.000 2.447 413 E HA 0.188 4.538 4.350 -0.000 0.000 0.204 413 E C 0.774 177.365 176.600 -0.014 0.000 0.977 413 E CA -0.049 56.345 56.400 -0.011 0.000 0.950 413 E CB 0.633 30.332 29.700 -0.001 0.000 0.975 413 E HN 0.445 8.805 8.360 -0.000 0.000 0.496 414 Q N -0.201 119.591 119.800 -0.013 0.000 2.237 414 Q HA 0.375 4.715 4.340 -0.000 0.000 0.219 414 Q C 0.928 176.921 176.000 -0.011 0.000 0.999 414 Q CA -0.078 55.727 55.803 0.003 0.000 0.959 414 Q CB 1.203 29.961 28.738 0.033 0.000 1.173 414 Q HN 0.090 8.360 8.270 -0.000 0.000 0.527 415 A N 0.872 123.696 122.820 0.007 0.000 1.897 415 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 415 A C 0.671 178.246 177.584 -0.014 0.000 1.181 415 A CA 1.239 53.272 52.037 -0.007 0.000 0.620 415 A CB 0.206 19.208 19.000 0.004 0.000 0.821 415 A HN 0.475 8.626 8.150 -0.000 0.000 0.443 416 K N 0.423 120.836 120.400 0.022 0.000 2.397 416 K HA 0.394 4.714 4.320 -0.000 0.000 0.253 416 K C -3.085 173.575 176.600 0.100 0.000 0.932 416 K CA -2.484 53.820 56.287 0.028 0.000 0.795 416 K CB 1.973 34.493 32.500 0.033 0.000 1.159 416 K HN 0.021 8.271 8.250 -0.000 0.000 0.424 417 P HA -0.036 4.384 4.420 -0.000 0.000 0.269 417 P C -0.867 176.646 177.300 0.354 0.000 1.215 417 P CA -0.091 63.142 63.100 0.223 0.000 0.780 417 P CB 0.316 32.155 31.700 0.230 0.000 0.898 418 Y N 0.805 121.206 120.300 0.168 0.000 2.402 418 Y HA 0.046 4.596 4.550 -0.000 0.000 0.333 418 Y C 1.327 177.316 175.900 0.148 0.000 1.076 418 Y CA -0.106 58.075 58.100 0.137 0.000 1.299 418 Y CB 0.019 38.562 38.460 0.138 0.000 1.197 418 Y HN 0.374 8.654 8.280 -0.000 0.000 0.517 419 E N 3.640 123.933 120.200 0.155 0.000 1.979 419 E HA 0.326 4.676 4.350 -0.000 0.000 0.285 419 E C -0.619 176.070 176.600 0.148 0.000 1.188 419 E CA -0.329 56.136 56.400 0.108 0.000 1.214 419 E CB -0.038 29.684 29.700 0.037 0.000 1.210 419 E HN 0.383 8.743 8.360 -0.000 0.000 0.477 420 V N -1.306 118.738 119.914 0.216 0.000 3.130 420 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 420 V C -0.916 175.260 176.094 0.137 0.000 1.158 420 V CA -1.111 61.300 62.300 0.185 0.000 1.029 420 V CB 2.465 34.436 31.823 0.246 0.000 1.057 420 V HN 0.291 8.481 8.190 -0.000 0.000 0.436 421 E N 1.267 121.478 120.200 0.019 0.000 2.281 421 E HA 0.642 4.992 4.350 -0.000 0.000 0.266 421 E C -1.998 174.502 176.600 -0.167 0.000 0.893 421 E CA -0.562 55.817 56.400 -0.036 0.000 0.798 421 E CB 1.775 31.468 29.700 -0.013 0.000 1.245 421 E HN 0.743 9.103 8.360 -0.000 0.000 0.410 422 L N 2.878 123.987 121.223 -0.191 0.000 2.344 422 L HA 0.577 4.917 4.340 -0.000 0.000 0.272 422 L C -0.703 176.018 176.870 -0.248 0.000 1.035 422 L CA -0.841 53.791 54.840 -0.347 0.000 0.807 422 L CB 1.684 43.512 42.059 -0.385 0.000 1.237 422 L HN 0.713 8.943 8.230 -0.000 0.000 0.442 423 C N 2.922 122.033 119.300 -0.316 0.000 2.397 423 C HA 0.780 5.240 4.460 -0.000 0.000 0.325 423 C C -0.752 174.238 174.990 0.000 0.000 1.201 423 C CA -0.543 58.424 59.018 -0.084 0.000 1.377 423 C CB 0.648 28.396 27.740 0.012 0.000 2.038 423 C HN 0.500 8.730 8.230 -0.000 0.000 0.457 424 V N 5.988 126.002 119.914 0.167 0.000 2.370 424 V HA 0.766 4.886 4.120 -0.000 0.000 0.283 424 V C 0.574 176.884 176.094 0.361 0.000 1.023 424 V CA -0.034 62.436 62.300 0.284 0.000 0.857 424 V CB 1.290 33.283 31.823 0.282 0.000 0.985 424 V HN 1.115 9.305 8.190 -0.000 0.000 0.443 425 A N 4.302 127.358 122.820 0.394 0.000 2.342 425 A HA 0.815 5.135 4.320 -0.000 0.000 0.323 425 A C -0.471 177.287 177.584 0.289 0.000 1.125 425 A CA -0.588 51.648 52.037 0.331 0.000 0.785 425 A CB 1.289 20.486 19.000 0.329 0.000 1.221 425 A HN 0.828 8.978 8.150 -0.000 0.000 0.463 426 E N 1.615 121.947 120.200 0.220 0.000 2.227 426 E HA 0.679 5.029 4.350 -0.000 0.000 0.268 426 E C -1.660 174.992 176.600 0.087 0.000 0.907 426 E CA -0.537 55.961 56.400 0.164 0.000 0.786 426 E CB 2.037 31.841 29.700 0.173 0.000 1.191 426 E HN 0.458 8.818 8.360 -0.000 0.000 0.411 427 V N 1.754 121.697 119.914 0.049 0.000 3.074 427 V HA 0.702 4.822 4.120 -0.000 0.000 0.314 427 V C -0.522 175.554 176.094 -0.029 0.000 1.117 427 V CA -0.412 61.888 62.300 0.001 0.000 1.014 427 V CB 1.935 33.757 31.823 -0.001 0.000 1.057 427 V HN 0.928 9.118 8.190 -0.000 0.000 0.438 428 A N 1.586 124.393 122.820 -0.021 0.000 2.386 428 A HA 0.478 4.798 4.320 -0.000 0.000 0.248 428 A C -0.200 177.385 177.584 0.001 0.000 1.082 428 A CA 0.086 52.128 52.037 0.009 0.000 0.789 428 A CB -0.224 18.786 19.000 0.017 0.000 1.025 428 A HN 0.964 9.114 8.150 -0.000 0.000 0.490 429 H N -0.479 118.633 119.070 0.069 0.000 2.757 429 H HA 0.156 4.712 4.556 -0.000 0.000 0.370 429 H C 0.880 176.274 175.328 0.110 0.000 1.172 429 H CA 1.240 57.351 56.048 0.104 0.000 1.426 429 H CB 0.144 29.967 29.762 0.103 0.000 1.438 429 H HN 0.761 9.041 8.280 -0.000 0.000 0.612 430 Y N 1.480 121.879 120.300 0.164 0.000 2.002 430 Y HA -0.316 4.234 4.550 -0.000 0.000 0.268 430 Y C 2.390 178.335 175.900 0.075 0.000 1.177 430 Y CA 2.358 60.513 58.100 0.091 0.000 1.111 430 Y CB -0.855 37.653 38.460 0.081 0.000 0.952 430 Y HN 0.756 9.036 8.280 -0.000 0.000 0.491 431 G N 0.532 109.409 108.800 0.129 0.000 2.514 431 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 431 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 431 G C 0.677 175.539 174.900 -0.062 0.000 1.198 431 G CA 0.985 46.083 45.100 -0.004 0.000 0.780 431 G HN 0.630 8.920 8.290 -0.000 0.000 0.565 432 E N 0.333 120.541 120.200 0.014 0.000 2.405 432 E HA 0.375 4.725 4.350 -0.000 0.000 0.253 432 E C -0.740 175.852 176.600 -0.013 0.000 1.257 432 E CA -0.175 56.232 56.400 0.011 0.000 0.960 432 E CB 0.272 30.002 29.700 0.048 0.000 1.077 432 E HN 0.186 8.546 8.360 -0.000 0.000 0.512 433 T N -1.265 113.286 114.554 -0.005 0.000 2.824 433 T HA 0.636 4.986 4.350 -0.000 0.000 0.282 433 T C -0.462 174.239 174.700 0.002 0.000 0.993 433 T CA -0.999 61.093 62.100 -0.013 0.000 0.967 433 T CB 1.765 70.621 68.868 -0.019 0.000 0.960 433 T HN 0.573 8.813 8.240 -0.000 0.000 0.441 434 K N 1.178 121.576 120.400 -0.003 0.000 2.587 434 K HA 0.444 4.764 4.320 -0.000 0.000 0.276 434 K C -1.491 175.101 176.600 -0.014 0.000 0.956 434 K CA -0.846 55.443 56.287 0.002 0.000 0.857 434 K CB 2.396 34.912 32.500 0.026 0.000 1.431 434 K HN 0.589 8.839 8.250 -0.000 0.000 0.420 435 R N 2.753 123.241 120.500 -0.019 0.000 2.202 435 R HA 0.323 4.663 4.340 -0.000 0.000 0.334 435 R C -2.303 173.969 176.300 -0.046 0.000 1.036 435 R CA -1.743 54.335 56.100 -0.037 0.000 0.878 435 R CB 0.804 31.078 30.300 -0.044 0.000 1.067 435 R HN 0.350 8.620 8.270 -0.000 0.000 0.457 436 P HA -0.112 4.308 4.420 -0.000 0.000 0.261 436 P C -1.185 176.066 177.300 -0.083 0.000 1.173 436 P CA 0.601 63.667 63.100 -0.057 0.000 0.760 436 P CB 0.482 32.133 31.700 -0.081 0.000 0.783 437 E N 2.369 122.535 120.200 -0.057 0.000 2.179 437 E HA 0.518 4.868 4.350 -0.000 0.000 0.275 437 E C -0.764 175.731 176.600 -0.175 0.000 0.945 437 E CA -0.790 55.516 56.400 -0.156 0.000 0.792 437 E CB 1.026 30.674 29.700 -0.087 0.000 1.125 437 E HN 0.217 8.577 8.360 -0.000 0.000 0.397 438 L N 2.603 123.610 121.223 -0.360 0.000 2.342 438 L HA 0.484 4.824 4.340 -0.000 0.000 0.271 438 L C -1.137 175.459 176.870 -0.457 0.000 1.008 438 L CA -0.637 54.064 54.840 -0.232 0.000 0.818 438 L CB 0.789 42.746 42.059 -0.169 0.000 1.296 438 L HN 0.498 8.728 8.230 -0.000 0.000 0.427 439 Y N 0.952 121.245 120.300 -0.011 0.000 2.442 439 Y HA 0.608 5.158 4.550 -0.000 0.000 0.344 439 Y C -0.256 175.623 175.900 -0.035 0.000 0.976 439 Y CA -0.807 57.279 58.100 -0.022 0.000 1.040 439 Y CB 2.008 40.473 38.460 0.008 0.000 1.228 439 Y HN 0.421 8.701 8.280 -0.000 0.000 0.451 440 R N 3.826 124.368 120.500 0.070 0.000 2.310 440 R HA 0.639 4.979 4.340 -0.000 0.000 0.324 440 R C -1.920 174.378 176.300 -0.004 0.000 0.955 440 R CA -0.642 55.459 56.100 0.002 0.000 0.830 440 R CB 0.528 30.800 30.300 -0.047 0.000 1.154 440 R HN 0.733 9.003 8.270 -0.000 0.000 0.458 441 I N 3.695 124.250 120.570 -0.024 0.000 2.377 441 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 441 I C 0.684 176.750 176.117 -0.085 0.000 0.987 441 I CA -0.264 61.009 61.300 -0.045 0.000 1.185 441 I CB 2.003 39.998 38.000 -0.009 0.000 1.341 441 I HN 0.642 8.852 8.210 -0.000 0.000 0.455 442 T N 1.218 115.685 114.554 -0.146 0.000 2.937 442 T HA 0.340 4.690 4.350 -0.000 0.000 0.283 442 T C 1.113 175.671 174.700 -0.236 0.000 1.012 442 T CA -0.477 61.501 62.100 -0.205 0.000 0.997 442 T CB 0.550 69.194 68.868 -0.373 0.000 1.136 442 T HN 0.578 8.818 8.240 -0.000 0.000 0.551 443 Y N 0.445 120.721 120.300 -0.040 0.000 2.365 443 Y HA -0.079 4.471 4.550 -0.000 0.000 0.287 443 Y C 1.535 177.374 175.900 -0.100 0.000 1.162 443 Y CA 1.351 59.457 58.100 0.010 0.000 1.260 443 Y CB -1.055 37.457 38.460 0.087 0.000 0.976 443 Y HN 0.666 8.946 8.280 -0.000 0.000 0.548 444 D N -1.333 118.704 120.400 -0.606 0.000 2.369 444 D HA 0.213 4.853 4.640 -0.000 0.000 0.211 444 D C 1.802 177.859 176.300 -0.405 0.000 1.077 444 D CA 0.469 53.987 54.000 -0.803 0.000 0.842 444 D CB 0.177 40.266 40.800 -1.185 0.000 0.947 444 D HN 0.472 8.842 8.370 -0.000 0.000 0.509 445 G N -0.079 108.563 108.800 -0.264 0.000 2.195 445 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.224 445 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.224 445 G C 0.245 175.054 174.900 -0.153 0.000 0.990 445 G CA 0.094 45.104 45.100 -0.151 0.000 0.639 445 G HN 0.361 8.651 8.290 -0.000 0.000 0.514 446 S N 0.383 115.950 115.700 -0.222 0.000 2.533 446 S HA 0.512 4.981 4.470 -0.000 0.000 0.282 446 S C 0.196 174.721 174.600 -0.125 0.000 1.304 446 S CA 0.412 58.507 58.200 -0.175 0.000 1.063 446 S CB 1.303 64.369 63.200 -0.222 0.000 0.881 446 S HN 0.890 9.200 8.310 -0.000 0.000 0.493 447 I N 2.547 123.073 120.570 -0.074 0.000 2.447 447 I HA 0.700 4.870 4.170 -0.000 0.000 0.287 447 I C -0.437 175.677 176.117 -0.006 0.000 1.023 447 I CA -0.691 60.594 61.300 -0.024 0.000 1.083 447 I CB 0.991 38.992 38.000 0.003 0.000 1.245 447 I HN 0.656 8.866 8.210 -0.000 0.000 0.434 448 A N 5.716 128.533 122.820 -0.005 0.000 2.337 448 A HA 0.625 4.945 4.320 -0.000 0.000 0.331 448 A C -1.136 176.435 177.584 -0.021 0.000 1.137 448 A CA -0.549 51.471 52.037 -0.029 0.000 0.807 448 A CB 1.012 19.970 19.000 -0.070 0.000 1.250 448 A HN 0.749 8.899 8.150 -0.000 0.000 0.468 449 D N 2.076 122.421 120.400 -0.092 0.000 2.420 449 D HA 0.220 4.860 4.640 -0.000 0.000 0.255 449 D C -0.633 175.498 176.300 -0.282 0.000 1.185 449 D CA -0.235 53.609 54.000 -0.259 0.000 0.904 449 D CB 0.535 41.099 40.800 -0.393 0.000 1.102 449 D HN 0.529 8.899 8.370 -0.000 0.000 0.534 450 E N 2.153 122.178 120.200 -0.292 0.000 2.374 450 E HA 0.205 4.555 4.350 -0.000 0.000 0.260 450 E C -1.705 174.686 176.600 -0.347 0.000 1.101 450 E CA -1.606 54.607 56.400 -0.312 0.000 0.907 450 E CB 1.326 30.811 29.700 -0.360 0.000 1.014 450 E HN 0.312 8.672 8.360 -0.000 0.000 0.427 451 P HA 0.141 4.561 4.420 -0.000 0.000 0.251 451 P C 0.276 177.259 177.300 -0.528 0.000 1.198 451 P CA 0.717 63.546 63.100 -0.451 0.000 0.847 451 P CB 0.525 31.914 31.700 -0.518 0.000 1.082 452 H N -1.204 117.736 119.070 -0.218 0.000 2.373 452 H HA 0.343 4.899 4.556 -0.000 0.000 0.290 452 H C 0.409 175.614 175.328 -0.204 0.000 0.989 452 H CA 0.273 56.228 56.048 -0.156 0.000 1.250 452 H CB 0.245 29.941 29.762 -0.111 0.000 1.477 452 H HN 0.051 8.331 8.280 -0.000 0.000 0.551 453 F N -1.497 118.309 119.950 -0.240 0.000 2.685 453 F HA 0.706 5.233 4.527 -0.000 0.000 0.315 453 F C -1.637 174.068 175.800 -0.159 0.000 1.126 453 F CA -1.437 56.419 58.000 -0.240 0.000 0.950 453 F CB 1.363 40.160 39.000 -0.337 0.000 1.360 453 F HN -0.301 7.999 8.300 -0.000 0.000 0.469 454 V N 1.767 121.708 119.914 0.045 0.000 2.760 454 V HA 0.675 4.795 4.120 -0.000 0.000 0.309 454 V C -1.157 174.989 176.094 0.086 0.000 1.077 454 V CA -0.764 61.529 62.300 -0.011 0.000 0.910 454 V CB 2.038 33.832 31.823 -0.049 0.000 1.008 454 V HN 0.797 8.987 8.190 -0.000 0.000 0.424 455 V N 5.542 125.501 119.914 0.075 0.000 2.540 455 V HA 0.655 4.775 4.120 -0.000 0.000 0.302 455 V C -0.338 175.771 176.094 0.025 0.000 1.035 455 V CA -0.426 61.915 62.300 0.068 0.000 0.873 455 V CB 1.823 33.704 31.823 0.097 0.000 0.992 455 V HN 0.879 9.069 8.190 -0.000 0.000 0.428 456 M N 2.689 122.294 119.600 0.009 0.000 2.501 456 M HA 0.797 5.277 4.480 -0.000 0.000 0.293 456 M C 0.257 176.552 176.300 -0.009 0.000 1.192 456 M CA -0.235 55.059 55.300 -0.011 0.000 0.886 456 M CB 2.432 35.002 32.600 -0.050 0.000 1.710 456 M HN 0.992 9.282 8.290 -0.000 0.000 0.457 457 G N 0.903 109.704 108.800 0.001 0.000 2.755 457 G HA2 0.296 4.256 3.960 -0.000 0.000 0.686 457 G HA3 0.296 4.256 3.960 -0.000 0.000 0.686 457 G C 0.125 175.034 174.900 0.015 0.000 1.427 457 G CA -0.126 44.978 45.100 0.007 0.000 0.873 457 G HN 1.639 9.929 8.290 -0.000 0.000 0.580 458 G N -0.558 108.254 108.800 0.019 0.000 2.574 458 G HA2 0.264 4.224 3.960 -0.000 0.000 0.282 458 G HA3 0.264 4.224 3.960 -0.000 0.000 0.282 458 G C 0.805 175.717 174.900 0.020 0.000 1.257 458 G CA 1.440 46.551 45.100 0.019 0.000 0.956 458 G HN 2.884 11.174 8.290 -0.000 0.000 0.560 459 T N -2.302 112.262 114.554 0.017 0.000 2.747 459 T HA 0.552 4.902 4.350 -0.000 0.000 0.301 459 T C 1.541 176.252 174.700 0.019 0.000 0.952 459 T CA 0.859 62.970 62.100 0.018 0.000 0.983 459 T CB 1.027 69.903 68.868 0.014 0.000 0.930 459 T HN 1.688 9.928 8.240 -0.000 0.000 0.494 460 T N 0.983 115.552 114.554 0.024 0.000 2.937 460 T HA -0.012 4.338 4.350 -0.000 0.000 0.260 460 T C 1.486 176.205 174.700 0.031 0.000 1.051 460 T CA 0.453 62.570 62.100 0.029 0.000 1.141 460 T CB -0.305 68.583 68.868 0.033 0.000 0.879 460 T HN 0.507 8.747 8.240 -0.000 0.000 0.459 461 E N 2.572 122.789 120.200 0.028 0.000 2.049 461 E HA -0.036 4.314 4.350 -0.000 0.000 0.198 461 E C -0.400 176.212 176.600 0.020 0.000 1.007 461 E CA 1.714 58.130 56.400 0.027 0.000 0.809 461 E CB -1.557 28.156 29.700 0.022 0.000 0.749 461 E HN 0.460 8.820 8.360 -0.000 0.000 0.450 462 P HA -0.142 4.278 4.420 -0.000 0.000 0.217 462 P C 1.022 178.319 177.300 -0.005 0.000 1.148 462 P CA 1.269 64.371 63.100 0.003 0.000 0.828 462 P CB 0.019 31.721 31.700 0.003 0.000 0.783 463 I N -1.495 119.074 120.570 -0.002 0.000 2.494 463 I HA -0.048 4.122 4.170 -0.000 0.000 0.250 463 I C 2.335 178.433 176.117 -0.031 0.000 1.112 463 I CA 0.899 62.189 61.300 -0.018 0.000 1.438 463 I CB -0.876 37.121 38.000 -0.005 0.000 1.111 463 I HN -0.136 8.074 8.210 -0.000 0.000 0.431 464 A N 1.623 124.457 122.820 0.024 0.000 1.902 464 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 464 A C 2.038 179.642 177.584 0.033 0.000 1.181 464 A CA 1.975 54.066 52.037 0.090 0.000 0.623 464 A CB -0.654 18.433 19.000 0.146 0.000 0.818 464 A HN 0.394 8.544 8.150 -0.000 0.000 0.443 465 N N 0.640 119.349 118.700 0.016 0.000 2.106 465 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 465 N C 1.899 177.385 175.510 -0.039 0.000 1.029 465 N CA 1.655 54.707 53.050 0.003 0.000 0.848 465 N CB -0.791 37.700 38.487 0.007 0.000 1.007 465 N HN 0.441 8.821 8.380 -0.000 0.000 0.423 466 A N 1.320 124.107 122.820 -0.054 0.000 1.927 466 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 466 A C 2.331 179.840 177.584 -0.124 0.000 1.185 466 A CA 1.235 53.228 52.037 -0.072 0.000 0.639 466 A CB -0.812 18.150 19.000 -0.064 0.000 0.820 466 A HN 0.241 8.391 8.150 -0.000 0.000 0.451 467 L N -1.455 119.629 121.223 -0.232 0.000 2.068 467 L HA -0.139 4.201 4.340 -0.000 0.000 0.204 467 L C 2.543 179.207 176.870 -0.343 0.000 1.076 467 L CA 1.521 56.106 54.840 -0.425 0.000 0.753 467 L CB -0.521 40.953 42.059 -0.974 0.000 0.910 467 L HN 0.332 8.562 8.230 -0.000 0.000 0.439 468 K N 0.326 120.582 120.400 -0.240 0.000 2.097 468 K HA -0.285 4.035 4.320 -0.000 0.000 0.214 468 K C 1.957 178.563 176.600 0.010 0.000 1.052 468 K CA 2.466 58.752 56.287 -0.003 0.000 0.932 468 K CB -0.148 32.399 32.500 0.079 0.000 0.716 468 K HN 0.553 8.803 8.250 -0.000 0.000 0.455 469 E N -0.306 119.881 120.200 -0.022 0.000 2.140 469 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 469 E C 1.490 178.078 176.600 -0.020 0.000 0.973 469 E CA 1.162 57.554 56.400 -0.013 0.000 0.829 469 E CB 0.044 29.734 29.700 -0.016 0.000 0.781 469 E HN 0.187 8.547 8.360 -0.000 0.000 0.466 470 S N -0.340 115.338 115.700 -0.036 0.000 2.631 470 S HA -0.001 4.469 4.470 -0.000 0.000 0.217 470 S C -0.000 174.592 174.600 -0.013 0.000 0.958 470 S CA -0.710 57.468 58.200 -0.036 0.000 0.920 470 S CB -0.484 62.688 63.200 -0.047 0.000 0.776 470 S HN 0.375 8.685 8.310 -0.000 0.000 0.517 471 Y N 2.799 123.012 120.300 -0.144 0.000 2.425 471 Y HA 0.594 5.144 4.550 -0.000 0.000 0.347 471 Y C -0.083 175.761 175.900 -0.093 0.000 0.976 471 Y CA -1.593 56.422 58.100 -0.143 0.000 1.190 471 Y CB 0.221 38.562 38.460 -0.200 0.000 1.136 471 Y HN 0.280 8.560 8.280 -0.000 0.000 0.517 472 A N 6.633 129.091 122.820 -0.603 0.000 2.249 472 A HA 0.378 4.698 4.320 -0.000 0.000 0.314 472 A C -0.367 176.703 177.584 -0.857 0.000 1.290 472 A CA -0.818 50.868 52.037 -0.586 0.000 0.893 472 A CB -0.048 18.785 19.000 -0.278 0.000 1.165 472 A HN 0.839 8.989 8.150 -0.000 0.000 0.530 473 E N 2.263 121.995 120.200 -0.781 0.000 2.360 473 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 473 E C -0.262 176.257 176.600 -0.136 0.000 1.022 473 E CA -0.137 56.020 56.400 -0.407 0.000 0.887 473 E CB 0.055 29.719 29.700 -0.060 0.000 0.990 473 E HN 0.640 9.000 8.360 -0.000 0.000 0.426 474 N N 0.655 119.354 118.700 -0.002 0.000 2.869 474 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 474 N C -0.852 174.679 175.510 0.035 0.000 1.104 474 N CA 0.701 53.778 53.050 0.045 0.000 0.760 474 N CB -1.357 37.140 38.487 0.017 0.000 1.108 474 N HN 0.751 9.131 8.380 -0.000 0.000 0.555 475 A N 0.206 123.036 122.820 0.016 0.000 2.448 475 A HA 0.483 4.803 4.320 -0.000 0.000 0.239 475 A C 1.106 178.699 177.584 0.015 0.000 1.080 475 A CA 0.479 52.505 52.037 -0.019 0.000 0.779 475 A CB 0.225 19.189 19.000 -0.060 0.000 1.026 475 A HN 0.683 8.833 8.150 -0.000 0.000 0.499 476 S N 0.688 116.362 115.700 -0.044 0.000 2.606 476 S HA 0.181 4.651 4.470 -0.000 0.000 0.257 476 S C 1.151 175.591 174.600 -0.266 0.000 1.327 476 S CA 0.226 58.384 58.200 -0.070 0.000 0.984 476 S CB 0.277 63.443 63.200 -0.057 0.000 0.941 476 S HN 1.238 9.548 8.310 -0.000 0.000 0.576 477 L N 1.470 122.486 121.223 -0.346 0.000 1.970 477 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 477 L C 2.890 179.563 176.870 -0.328 0.000 1.071 477 L CA 2.807 57.302 54.840 -0.575 0.000 0.751 477 L CB -1.623 40.237 42.059 -0.332 0.000 0.889 477 L HN 1.056 9.286 8.230 -0.000 0.000 0.432 478 T N -1.618 112.827 114.554 -0.182 0.000 2.929 478 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 478 T C 1.541 176.175 174.700 -0.110 0.000 1.085 478 T CA 1.587 63.615 62.100 -0.119 0.000 1.125 478 T CB -0.396 68.426 68.868 -0.076 0.000 0.874 478 T HN 0.464 8.704 8.240 -0.000 0.000 0.494 479 D N 1.072 121.398 120.400 -0.122 0.000 2.085 479 D HA 0.068 4.708 4.640 -0.000 0.000 0.199 479 D C 2.486 178.726 176.300 -0.099 0.000 0.981 479 D CA 1.443 55.385 54.000 -0.098 0.000 0.834 479 D CB -0.823 39.923 40.800 -0.090 0.000 0.992 479 D HN 0.506 8.876 8.370 -0.000 0.000 0.457 480 A N 0.915 123.653 122.820 -0.136 0.000 1.978 480 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 480 A C 2.155 179.692 177.584 -0.079 0.000 1.170 480 A CA 1.117 53.098 52.037 -0.094 0.000 0.636 480 A CB -0.717 18.202 19.000 -0.135 0.000 0.810 480 A HN 0.238 8.389 8.150 -0.000 0.000 0.448 481 L N -0.095 121.059 121.223 -0.115 0.000 2.046 481 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 481 L C 2.460 179.302 176.870 -0.046 0.000 1.077 481 L CA 1.918 56.715 54.840 -0.073 0.000 0.747 481 L CB -0.556 41.455 42.059 -0.080 0.000 0.896 481 L HN 0.358 8.588 8.230 -0.000 0.000 0.432 482 R N -0.393 120.077 120.500 -0.051 0.000 2.066 482 R HA -0.095 4.244 4.340 -0.000 0.000 0.232 482 R C 2.289 178.568 176.300 -0.035 0.000 1.131 482 R CA 1.878 57.955 56.100 -0.039 0.000 0.955 482 R CB -0.657 29.618 30.300 -0.041 0.000 0.851 482 R HN 0.405 8.675 8.270 -0.000 0.000 0.432 483 I N 1.078 121.626 120.570 -0.037 0.000 2.194 483 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 483 I C 2.689 178.783 176.117 -0.038 0.000 1.093 483 I CA 1.531 62.811 61.300 -0.033 0.000 1.355 483 I CB -0.569 37.422 38.000 -0.015 0.000 1.046 483 I HN 0.203 8.413 8.210 -0.000 0.000 0.413 484 A N 0.546 123.349 122.820 -0.029 0.000 1.855 484 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 484 A C 2.431 180.002 177.584 -0.022 0.000 1.191 484 A CA 1.584 53.604 52.037 -0.027 0.000 0.613 484 A CB -0.990 18.006 19.000 -0.008 0.000 0.829 484 A HN 0.210 8.360 8.150 -0.000 0.000 0.442 485 V N 0.134 120.038 119.914 -0.016 0.000 2.469 485 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 485 V C 2.996 179.080 176.094 -0.016 0.000 1.064 485 V CA 1.851 64.144 62.300 -0.011 0.000 1.066 485 V CB -1.312 30.506 31.823 -0.010 0.000 0.667 485 V HN 0.631 8.821 8.190 -0.000 0.000 0.461 486 A N 0.380 123.186 122.820 -0.024 0.000 1.835 486 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 486 A C 2.475 180.040 177.584 -0.031 0.000 1.199 486 A CA 2.238 54.259 52.037 -0.027 0.000 0.615 486 A CB -1.135 17.846 19.000 -0.032 0.000 0.838 486 A HN 0.596 8.746 8.150 -0.000 0.000 0.444 487 A N -0.754 122.039 122.820 -0.044 0.000 2.032 487 A HA -0.097 4.223 4.320 -0.000 0.000 0.221 487 A C 2.144 179.708 177.584 -0.034 0.000 1.165 487 A CA 1.595 53.600 52.037 -0.054 0.000 0.645 487 A CB -0.592 18.351 19.000 -0.095 0.000 0.807 487 A HN 0.507 8.657 8.150 -0.000 0.000 0.453 488 L N -1.214 119.996 121.223 -0.023 0.000 2.156 488 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 488 L C 2.783 179.649 176.870 -0.006 0.000 1.095 488 L CA 0.839 55.674 54.840 -0.009 0.000 0.770 488 L CB -0.420 41.639 42.059 -0.000 0.000 0.914 488 L HN 0.437 8.667 8.230 -0.000 0.000 0.439 489 R N 0.380 120.874 120.500 -0.010 0.000 2.096 489 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 489 R C 1.359 177.656 176.300 -0.006 0.000 1.139 489 R CA 0.919 57.015 56.100 -0.007 0.000 0.952 489 R CB -0.718 29.576 30.300 -0.010 0.000 0.854 489 R HN 0.307 8.578 8.270 -0.000 0.000 0.436 506 A N 0.330 123.157 122.820 0.011 0.000 2.470 506 A HA 0.630 4.950 4.320 -0.000 0.000 0.251 506 A C 1.415 179.008 177.584 0.015 0.000 1.245 506 A CA 0.914 52.959 52.037 0.013 0.000 0.932 506 A CB 0.167 19.173 19.000 0.010 0.000 1.037 506 A HN 0.595 8.745 8.150 -0.000 0.000 0.522 507 S N 0.201 115.910 115.700 0.016 0.000 2.583 507 S HA 0.436 4.906 4.470 -0.000 0.000 0.239 507 S C -0.050 174.564 174.600 0.025 0.000 0.966 507 S CA -0.065 58.145 58.200 0.018 0.000 0.973 507 S CB -0.323 62.886 63.200 0.014 0.000 0.794 507 S HN 0.436 8.746 8.310 -0.000 0.000 0.463 508 L N 1.500 122.740 121.223 0.029 0.000 2.362 508 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 508 L C -0.252 176.648 176.870 0.049 0.000 1.002 508 L CA -0.437 54.425 54.840 0.038 0.000 0.818 508 L CB 2.303 44.382 42.059 0.032 0.000 1.298 508 L HN 0.103 8.333 8.230 -0.000 0.000 0.420 509 E N 2.326 122.566 120.200 0.065 0.000 2.129 509 E HA 0.544 4.894 4.350 -0.000 0.000 0.268 509 E C -1.662 174.999 176.600 0.102 0.000 0.900 509 E CA -0.514 55.937 56.400 0.085 0.000 0.755 509 E CB 1.891 31.651 29.700 0.101 0.000 1.117 509 E HN 0.277 8.637 8.360 -0.000 0.000 0.410 510 V N 2.520 122.492 119.914 0.096 0.000 2.735 510 V HA 0.891 5.011 4.120 -0.000 0.000 0.310 510 V C -0.512 175.644 176.094 0.103 0.000 1.061 510 V CA -0.572 61.792 62.300 0.108 0.000 0.913 510 V CB 1.593 33.457 31.823 0.068 0.000 1.005 510 V HN 0.810 9.000 8.190 -0.000 0.000 0.428 511 A N 3.187 126.101 122.820 0.157 0.000 2.612 511 A HA 0.958 5.278 4.320 -0.000 0.000 0.293 511 A C -1.150 176.559 177.584 0.209 0.000 1.075 511 A CA -0.328 51.754 52.037 0.075 0.000 0.680 511 A CB 2.125 21.158 19.000 0.056 0.000 1.279 511 A HN 1.769 9.919 8.150 -0.000 0.000 0.411 512 V N -1.423 118.542 119.914 0.085 0.000 2.962 512 V HA 0.866 4.986 4.120 -0.000 0.000 0.313 512 V C -1.269 174.943 176.094 0.196 0.000 1.099 512 V CA -0.946 61.475 62.300 0.201 0.000 0.971 512 V CB 1.714 33.643 31.823 0.177 0.000 1.028 512 V HN 0.960 9.150 8.190 -0.000 0.000 0.430 513 L N 2.939 124.310 121.223 0.246 0.000 2.264 513 L HA 0.619 4.959 4.340 -0.000 0.000 0.287 513 L C -0.422 176.509 176.870 0.102 0.000 1.039 513 L CA 0.347 55.327 54.840 0.235 0.000 0.829 513 L CB 0.448 42.663 42.059 0.259 0.000 1.211 513 L HN 0.926 9.156 8.230 -0.000 0.000 0.427 514 D N 3.108 123.565 120.400 0.094 0.000 2.274 514 D HA 0.401 5.041 4.640 -0.000 0.000 0.239 514 D C 0.612 176.946 176.300 0.057 0.000 1.104 514 D CA -0.042 53.997 54.000 0.065 0.000 0.840 514 D CB 1.950 42.796 40.800 0.077 0.000 1.100 514 D HN 0.589 8.959 8.370 -0.000 0.000 0.477 515 A N 3.848 126.674 122.820 0.011 0.000 2.208 515 A HA -0.014 4.306 4.320 -0.000 0.000 0.209 515 A C 1.632 179.245 177.584 0.047 0.000 1.161 515 A CA 0.325 52.369 52.037 0.013 0.000 0.782 515 A CB -0.315 18.655 19.000 -0.049 0.000 0.816 515 A HN 0.651 8.801 8.150 -0.000 0.000 0.477 516 N N -0.691 118.054 118.700 0.074 0.000 2.353 516 N HA 0.044 4.784 4.740 -0.000 0.000 0.185 516 N C 0.366 176.040 175.510 0.274 0.000 1.098 516 N CA -0.135 52.988 53.050 0.121 0.000 0.872 516 N CB 0.192 38.729 38.487 0.084 0.000 0.970 516 N HN 0.163 8.543 8.380 -0.000 0.000 0.467 517 R N 0.609 121.237 120.500 0.213 0.000 2.490 517 R HA 0.138 4.478 4.340 -0.000 0.000 0.278 517 R C -1.708 174.717 176.300 0.209 0.000 1.069 517 R CA -1.442 54.761 56.100 0.173 0.000 1.080 517 R CB 0.476 30.839 30.300 0.105 0.000 1.030 517 R HN 0.108 8.378 8.270 -0.000 0.000 0.491 518 P HA -0.017 4.403 4.420 -0.000 0.000 0.216 518 P C 0.845 178.133 177.300 -0.021 0.000 1.153 518 P CA 1.213 64.171 63.100 -0.237 0.000 0.844 518 P CB 0.435 31.936 31.700 -0.333 0.000 0.787 519 R N -1.764 118.741 120.500 0.010 0.000 2.580 519 R HA 0.236 4.576 4.340 -0.000 0.000 0.169 519 R C 0.369 176.700 176.300 0.050 0.000 1.399 519 R CA -0.184 55.941 56.100 0.041 0.000 1.206 519 R CB 0.525 30.831 30.300 0.011 0.000 1.215 519 R HN -0.162 8.108 8.270 -0.000 0.000 0.486 520 R N 1.597 122.120 120.500 0.039 0.000 2.309 520 R HA 0.176 4.516 4.340 -0.000 0.000 0.331 520 R C 0.474 176.834 176.300 0.101 0.000 1.116 520 R CA 0.239 56.377 56.100 0.062 0.000 0.970 520 R CB 1.342 31.677 30.300 0.057 0.000 1.024 520 R HN 0.395 8.665 8.270 -0.000 0.000 0.472 521 A N 4.648 127.541 122.820 0.123 0.000 1.898 521 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 521 A C 0.788 178.483 177.584 0.185 0.000 1.181 521 A CA 0.531 52.652 52.037 0.140 0.000 0.620 521 A CB -0.170 18.908 19.000 0.130 0.000 0.819 521 A HN 0.647 8.797 8.150 -0.000 0.000 0.442 522 F N 0.925 120.934 119.950 0.098 0.000 2.578 522 F HA 0.418 4.945 4.527 -0.000 0.000 0.376 522 F C 0.567 176.427 175.800 0.099 0.000 1.085 522 F CA 0.203 58.274 58.000 0.119 0.000 1.260 522 F CB 0.251 39.313 39.000 0.104 0.000 1.095 522 F HN 0.196 8.496 8.300 -0.000 0.000 0.573 523 R N 5.974 126.052 120.500 -0.703 0.000 2.584 523 R HA 0.411 4.751 4.340 -0.000 0.000 0.276 523 R C -1.220 174.693 176.300 -0.644 0.000 1.046 523 R CA -0.915 54.877 56.100 -0.514 0.000 0.906 523 R CB 1.454 31.651 30.300 -0.171 0.000 1.215 523 R HN 0.760 9.030 8.270 -0.000 0.000 0.449 524 R N 3.970 124.207 120.500 -0.438 0.000 2.428 524 R HA 0.449 4.789 4.340 -0.000 0.000 0.294 524 R C -0.256 175.988 176.300 -0.093 0.000 1.000 524 R CA -0.570 55.389 56.100 -0.235 0.000 0.960 524 R CB 1.235 31.491 30.300 -0.074 0.000 1.076 524 R HN 0.413 8.683 8.270 -0.000 0.000 0.475 525 I N 2.163 122.708 120.570 -0.042 0.000 2.330 525 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 525 I C -0.261 175.860 176.117 0.007 0.000 1.001 525 I CA -0.153 61.139 61.300 -0.013 0.000 1.193 525 I CB 1.836 39.834 38.000 -0.002 0.000 1.345 525 I HN 0.586 8.796 8.210 -0.000 0.000 0.461 526 T N 3.123 117.681 114.554 0.007 0.000 2.864 526 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 526 T C 0.415 175.121 174.700 0.011 0.000 1.166 526 T CA 0.084 62.193 62.100 0.015 0.000 1.007 526 T CB 1.876 70.757 68.868 0.021 0.000 1.219 526 T HN 0.983 9.223 8.240 -0.000 0.000 0.506 527 G N 1.773 110.581 108.800 0.012 0.000 2.591 527 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.298 527 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.298 527 G C 1.293 176.197 174.900 0.006 0.000 1.195 527 G CA 0.765 45.870 45.100 0.009 0.000 0.989 527 G HN 0.864 9.154 8.290 -0.000 0.000 0.551 528 S N 0.617 116.319 115.700 0.005 0.000 2.359 528 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 528 S C 2.883 177.483 174.600 -0.000 0.000 1.038 528 S CA 3.070 61.271 58.200 0.002 0.000 1.051 528 S CB -0.897 62.305 63.200 0.002 0.000 0.944 528 S HN 1.735 10.045 8.310 -0.000 0.000 0.433 529 A N 1.109 123.929 122.820 -0.000 0.000 1.933 529 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 529 A C 2.143 179.724 177.584 -0.005 0.000 1.175 529 A CA 1.256 53.291 52.037 -0.003 0.000 0.628 529 A CB -0.741 18.257 19.000 -0.003 0.000 0.814 529 A HN 0.466 8.616 8.150 -0.000 0.000 0.444 530 L N -0.903 120.319 121.223 -0.001 0.000 2.083 530 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 530 L C 1.563 178.432 176.870 -0.003 0.000 1.083 530 L CA 1.758 56.598 54.840 0.000 0.000 0.752 530 L CB -0.217 41.847 42.059 0.008 0.000 0.899 530 L HN 0.790 9.020 8.230 -0.000 0.000 0.433 531 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 531 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 531 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 531 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 531 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481