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 2i88_1_A DATA FIRST_RESID 345 DATA SEQUENCE IKDAVDATVS FYQTLTEKYG EKYSKMAQEL ADKSKGKKIG NVNEALAAFE DATA SEQUENCE KYKDVLNKKF SKADRDAIFN ALASVKYDDW AKHLDQFAKY LKITGHVSFG DATA SEQUENCE YDVVSDILKI KDTGDWKPLF LTLEKKAADA GVSYVVALLF SLLAGTTLGI DATA SEQUENCE WGIAIVTGIL CSYIDKNKLN TINEVLGI 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 345 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 345 I C 0.000 176.140 176.117 0.038 0.000 1.063 345 I CA 0.000 61.319 61.300 0.032 0.000 1.566 345 I CB 0.000 38.022 38.000 0.036 0.000 1.214 346 K N 1.537 121.954 120.400 0.028 0.000 2.015 346 K HA -0.176 4.147 4.320 0.004 0.000 0.216 346 K C 1.396 178.015 176.600 0.032 0.000 1.052 346 K CA 2.383 58.688 56.287 0.030 0.000 0.937 346 K CB -0.743 31.769 32.500 0.020 0.000 0.719 346 K HN 0.286 8.536 8.250 -0.000 0.000 0.446 347 D N 0.538 120.949 120.400 0.018 0.000 2.092 347 D HA -0.153 4.490 4.640 0.004 0.000 0.193 347 D C 2.015 178.315 176.300 -0.000 0.000 0.994 347 D CA 1.749 55.752 54.000 0.005 0.000 0.828 347 D CB -0.654 40.140 40.800 -0.009 0.000 0.963 347 D HN 0.228 8.598 8.370 -0.000 0.000 0.450 348 A N 0.937 123.759 122.820 0.003 0.000 1.915 348 A HA -0.241 4.082 4.320 0.004 0.000 0.220 348 A C 2.614 180.219 177.584 0.035 0.000 1.198 348 A CA 2.220 54.253 52.037 -0.007 0.000 0.647 348 A CB -1.006 18.018 19.000 0.040 0.000 0.825 348 A HN 0.186 8.336 8.150 -0.000 0.000 0.456 349 V N 0.242 120.226 119.914 0.117 0.000 2.358 349 V HA -0.220 3.902 4.120 0.004 0.000 0.246 349 V C 2.175 178.342 176.094 0.120 0.000 1.047 349 V CA 2.299 64.720 62.300 0.202 0.000 1.035 349 V CB -0.934 31.011 31.823 0.203 0.000 0.658 349 V HN 0.530 8.720 8.190 -0.000 0.000 0.452 350 D N 0.718 121.160 120.400 0.070 0.000 2.117 350 D HA -0.129 4.514 4.640 0.004 0.000 0.197 350 D C 2.212 178.526 176.300 0.022 0.000 0.987 350 D CA 1.660 55.690 54.000 0.051 0.000 0.829 350 D CB -0.453 40.367 40.800 0.033 0.000 0.961 350 D HN 0.424 8.794 8.370 -0.000 0.000 0.460 351 A N 0.214 123.021 122.820 -0.021 0.000 1.877 351 A HA -0.187 4.136 4.320 0.004 0.000 0.216 351 A C 2.345 179.867 177.584 -0.104 0.000 1.186 351 A CA 2.210 54.205 52.037 -0.070 0.000 0.620 351 A CB -1.065 17.857 19.000 -0.131 0.000 0.822 351 A HN 0.226 8.376 8.150 -0.000 0.000 0.443 352 T N -0.180 114.278 114.554 -0.160 0.000 2.720 352 T HA -0.148 4.205 4.350 0.004 0.000 0.268 352 T C 1.854 176.491 174.700 -0.105 0.000 1.037 352 T CA 1.669 63.628 62.100 -0.235 0.000 1.144 352 T CB -0.492 68.125 68.868 -0.418 0.000 0.864 352 T HN 0.161 8.401 8.240 -0.000 0.000 0.444 353 V N 1.507 121.470 119.914 0.082 0.000 2.407 353 V HA -0.179 3.943 4.120 0.004 0.000 0.248 353 V C 2.669 178.840 176.094 0.129 0.000 1.055 353 V CA 1.838 64.267 62.300 0.215 0.000 1.049 353 V CB -0.780 31.146 31.823 0.171 0.000 0.662 353 V HN 0.457 8.647 8.190 -0.000 0.000 0.455 354 S N -0.051 115.687 115.700 0.064 0.000 2.368 354 S HA -0.194 4.279 4.470 0.004 0.000 0.225 354 S C 1.788 176.416 174.600 0.046 0.000 1.030 354 S CA 1.750 59.978 58.200 0.047 0.000 0.999 354 S CB -0.498 62.722 63.200 0.033 0.000 0.844 354 S HN 0.609 8.919 8.310 -0.000 0.000 0.459 355 F N 1.916 121.775 119.950 -0.151 0.000 2.091 355 F HA -0.210 4.318 4.527 0.003 0.000 0.299 355 F C 1.903 177.595 175.800 -0.180 0.000 1.103 355 F CA 1.246 59.115 58.000 -0.219 0.000 1.228 355 F CB -0.984 37.816 39.000 -0.333 0.000 0.984 355 F HN 0.240 8.540 8.300 -0.000 0.000 0.477 356 Y N -0.079 120.075 120.300 -0.243 0.000 2.165 356 Y HA -0.276 4.275 4.550 0.003 0.000 0.286 356 Y C 2.687 178.440 175.900 -0.245 0.000 1.155 356 Y CA 1.116 59.010 58.100 -0.343 0.000 1.164 356 Y CB -0.496 37.876 38.460 -0.147 0.000 0.978 356 Y HN 0.098 8.378 8.280 -0.000 0.000 0.513 357 Q N -0.438 119.368 119.800 0.011 0.000 2.167 357 Q HA -0.118 4.224 4.340 0.004 0.000 0.202 357 Q C 2.191 178.147 176.000 -0.073 0.000 0.970 357 Q CA 1.624 57.414 55.803 -0.021 0.000 0.855 357 Q CB -0.577 28.162 28.738 0.002 0.000 0.911 357 Q HN 0.438 8.708 8.270 -0.000 0.000 0.438 358 T N 1.408 115.897 114.554 -0.108 0.000 2.904 358 T HA 0.013 4.365 4.350 0.004 0.000 0.267 358 T C 1.968 176.549 174.700 -0.197 0.000 1.059 358 T CA 0.363 62.387 62.100 -0.127 0.000 1.137 358 T CB -0.030 68.791 68.868 -0.079 0.000 0.879 358 T HN 0.170 8.410 8.240 -0.000 0.000 0.467 359 L N 0.796 121.859 121.223 -0.266 0.000 2.046 359 L HA -0.132 4.211 4.340 0.004 0.000 0.208 359 L C 2.850 179.692 176.870 -0.047 0.000 1.077 359 L CA 1.272 56.011 54.840 -0.168 0.000 0.747 359 L CB -0.943 40.951 42.059 -0.275 0.000 0.896 359 L HN 0.293 8.523 8.230 -0.000 0.000 0.432 360 T N -0.909 113.608 114.554 -0.060 0.000 2.777 360 T HA -0.174 4.179 4.350 0.004 0.000 0.266 360 T C 1.719 176.376 174.700 -0.071 0.000 1.040 360 T CA 1.170 63.254 62.100 -0.026 0.000 1.141 360 T CB -0.098 68.753 68.868 -0.028 0.000 0.868 360 T HN 0.381 8.621 8.240 -0.000 0.000 0.444 361 E N 0.916 121.048 120.200 -0.113 0.000 2.051 361 E HA -0.130 4.222 4.350 0.004 0.000 0.192 361 E C 2.331 178.801 176.600 -0.218 0.000 0.991 361 E CA 1.070 57.391 56.400 -0.131 0.000 0.799 361 E CB -0.065 29.564 29.700 -0.119 0.000 0.748 361 E HN 0.415 8.775 8.360 -0.000 0.000 0.449 362 K N -0.743 119.421 120.400 -0.394 0.000 2.103 362 K HA -0.039 4.284 4.320 0.004 0.000 0.204 362 K C 0.456 176.520 176.600 -0.893 0.000 1.052 362 K CA 1.061 56.890 56.287 -0.762 0.000 0.945 362 K CB 0.198 31.959 32.500 -1.231 0.000 0.722 362 K HN 0.075 8.325 8.250 -0.000 0.000 0.443 363 Y N -1.042 119.230 120.300 -0.047 0.000 3.048 363 Y HA 0.427 4.980 4.550 0.004 0.000 0.305 363 Y C 0.905 176.825 175.900 0.032 0.000 1.538 363 Y CA -1.587 56.485 58.100 -0.047 0.000 1.082 363 Y CB -0.128 38.220 38.460 -0.187 0.000 1.388 363 Y HN -0.122 8.158 8.280 -0.000 0.000 0.557 364 G N 0.185 109.148 108.800 0.273 0.000 2.647 364 G HA2 -0.001 3.961 3.960 0.004 0.000 0.234 364 G HA3 -0.001 3.961 3.960 0.004 0.000 0.234 364 G C 0.493 175.486 174.900 0.155 0.000 1.252 364 G CA -0.156 45.056 45.100 0.186 0.000 0.846 364 G HN 0.673 8.963 8.290 -0.000 0.000 0.589 365 E N 0.442 120.688 120.200 0.076 0.000 2.107 365 E HA -0.078 4.275 4.350 0.004 0.000 0.191 365 E C 2.445 179.057 176.600 0.019 0.000 0.982 365 E CA 0.770 57.189 56.400 0.031 0.000 0.809 365 E CB 0.022 29.729 29.700 0.011 0.000 0.756 365 E HN 0.586 8.946 8.360 -0.000 0.000 0.459 366 K N -0.163 120.261 120.400 0.041 0.000 2.097 366 K HA -0.190 4.132 4.320 0.004 0.000 0.206 366 K C 2.186 178.786 176.600 0.000 0.000 1.049 366 K CA 1.216 57.515 56.287 0.020 0.000 0.933 366 K CB -0.360 32.167 32.500 0.045 0.000 0.717 366 K HN 0.121 8.371 8.250 -0.000 0.000 0.442 367 Y N 1.871 122.176 120.300 0.008 0.000 2.070 367 Y HA -0.279 4.274 4.550 0.004 0.000 0.280 367 Y C 2.767 178.661 175.900 -0.011 0.000 1.148 367 Y CA 1.590 59.694 58.100 0.007 0.000 1.125 367 Y CB -0.702 37.787 38.460 0.049 0.000 0.975 367 Y HN -0.038 8.242 8.280 -0.000 0.000 0.492 368 S N -0.101 115.497 115.700 -0.170 0.000 2.374 368 S HA -0.228 4.245 4.470 0.004 0.000 0.227 368 S C 2.008 176.446 174.600 -0.269 0.000 1.037 368 S CA 1.843 59.919 58.200 -0.206 0.000 1.024 368 S CB -0.289 62.867 63.200 -0.073 0.000 0.861 368 S HN 0.509 8.819 8.310 -0.000 0.000 0.456 369 K N 0.453 120.722 120.400 -0.218 0.000 2.155 369 K HA -0.036 4.287 4.320 0.004 0.000 0.203 369 K C 2.248 178.732 176.600 -0.193 0.000 1.052 369 K CA 1.153 57.318 56.287 -0.204 0.000 0.948 369 K CB -0.372 32.049 32.500 -0.132 0.000 0.728 369 K HN 0.507 8.757 8.250 -0.000 0.000 0.448 370 M N 1.190 120.655 119.600 -0.225 0.000 2.117 370 M HA -0.159 4.323 4.480 0.004 0.000 0.262 370 M C 2.222 178.417 176.300 -0.175 0.000 1.065 370 M CA 1.725 56.907 55.300 -0.198 0.000 1.114 370 M CB -0.158 32.297 32.600 -0.241 0.000 1.361 370 M HN 0.134 8.424 8.290 -0.000 0.000 0.408 371 A N 0.319 122.978 122.820 -0.267 0.000 1.883 371 A HA -0.250 4.073 4.320 0.004 0.000 0.217 371 A C 1.960 179.680 177.584 0.228 0.000 1.186 371 A CA 2.051 54.091 52.037 0.005 0.000 0.624 371 A CB -0.933 18.002 19.000 -0.108 0.000 0.822 371 A HN 0.758 8.908 8.150 -0.000 0.000 0.444 372 Q N -0.507 119.298 119.800 0.009 0.000 2.050 372 Q HA -0.218 4.124 4.340 0.004 0.000 0.202 372 Q C 2.013 178.035 176.000 0.036 0.000 0.980 372 Q CA 1.595 57.366 55.803 -0.053 0.000 0.840 372 Q CB -0.325 28.176 28.738 -0.396 0.000 0.898 372 Q HN 0.763 9.033 8.270 -0.000 0.000 0.424 373 E N 0.792 120.978 120.200 -0.023 0.000 2.097 373 E HA -0.205 4.148 4.350 0.004 0.000 0.196 373 E C 2.118 178.733 176.600 0.026 0.000 1.000 373 E CA 1.070 57.465 56.400 -0.008 0.000 0.804 373 E CB -0.194 29.487 29.700 -0.032 0.000 0.740 373 E HN 0.345 8.705 8.360 -0.000 0.000 0.454 374 L N 0.440 121.687 121.223 0.041 0.000 2.056 374 L HA -0.156 4.186 4.340 0.004 0.000 0.207 374 L C 2.653 179.543 176.870 0.034 0.000 1.078 374 L CA 0.886 55.745 54.840 0.032 0.000 0.749 374 L CB -0.554 41.525 42.059 0.034 0.000 0.901 374 L HN 0.134 8.364 8.230 -0.000 0.000 0.433 375 A N 0.281 123.179 122.820 0.128 0.000 1.865 375 A HA -0.245 4.078 4.320 0.004 0.000 0.217 375 A C 1.926 179.599 177.584 0.148 0.000 1.191 375 A CA 2.093 54.231 52.037 0.169 0.000 0.623 375 A CB -0.600 18.713 19.000 0.522 0.000 0.826 375 A HN 0.370 8.520 8.150 -0.000 0.000 0.444 376 D N -0.078 120.408 120.400 0.144 0.000 2.088 376 D HA -0.158 4.484 4.640 0.004 0.000 0.191 376 D C 1.849 178.166 176.300 0.028 0.000 0.992 376 D CA 1.285 55.328 54.000 0.072 0.000 0.831 376 D CB -0.402 40.428 40.800 0.051 0.000 0.973 376 D HN 0.175 8.545 8.370 -0.000 0.000 0.447 377 K N 0.763 121.176 120.400 0.021 0.000 2.107 377 K HA -0.169 4.154 4.320 0.004 0.000 0.211 377 K C 2.215 178.816 176.600 0.000 0.000 1.049 377 K CA 1.528 57.819 56.287 0.007 0.000 0.927 377 K CB -0.543 31.960 32.500 0.005 0.000 0.714 377 K HN 0.275 8.525 8.250 -0.000 0.000 0.452 378 S N 0.538 116.234 115.700 -0.007 0.000 2.402 378 S HA -0.070 4.402 4.470 0.004 0.000 0.229 378 S C 0.578 175.168 174.600 -0.017 0.000 1.021 378 S CA 0.400 58.588 58.200 -0.020 0.000 0.974 378 S CB -0.225 62.943 63.200 -0.054 0.000 0.800 378 S HN 0.190 8.500 8.310 -0.000 0.000 0.484 379 K N 2.012 122.404 120.400 -0.013 0.000 2.440 379 K HA 0.247 4.570 4.320 0.004 0.000 0.275 379 K C 1.309 177.899 176.600 -0.015 0.000 1.082 379 K CA 0.621 56.896 56.287 -0.019 0.000 1.135 379 K CB -0.395 32.086 32.500 -0.032 0.000 0.864 379 K HN 0.528 8.778 8.250 -0.000 0.000 0.479 380 G N 3.077 111.870 108.800 -0.013 0.000 2.358 380 G HA2 -0.303 3.660 3.960 0.004 0.000 0.224 380 G HA3 -0.303 3.660 3.960 0.004 0.000 0.224 380 G C -0.166 174.732 174.900 -0.005 0.000 1.073 380 G CA -0.244 44.851 45.100 -0.009 0.000 0.635 380 G HN 0.543 8.833 8.290 -0.000 0.000 0.509 381 K N 1.476 121.874 120.400 -0.004 0.000 2.436 381 K HA 0.423 4.746 4.320 0.004 0.000 0.275 381 K C 0.365 176.965 176.600 0.001 0.000 0.999 381 K CA 0.210 56.499 56.287 0.002 0.000 0.980 381 K CB 0.586 33.090 32.500 0.007 0.000 0.919 381 K HN 0.153 8.403 8.250 -0.000 0.000 0.484 382 K N 1.813 122.218 120.400 0.008 0.000 2.168 382 K HA 0.384 4.706 4.320 0.004 0.000 0.239 382 K C 0.302 176.915 176.600 0.022 0.000 0.999 382 K CA -0.801 55.489 56.287 0.006 0.000 0.900 382 K CB 1.142 33.647 32.500 0.008 0.000 1.111 382 K HN 0.459 8.709 8.250 -0.000 0.000 0.452 383 I N 1.885 122.467 120.570 0.019 0.000 2.396 383 I HA 0.036 4.209 4.170 0.004 0.000 0.289 383 I C 1.273 177.446 176.117 0.093 0.000 1.056 383 I CA 0.100 61.440 61.300 0.067 0.000 1.365 383 I CB 0.952 38.970 38.000 0.031 0.000 1.407 383 I HN 0.725 8.935 8.210 -0.000 0.000 0.509 384 G N 5.225 114.099 108.800 0.123 0.000 3.152 384 G HA2 -0.075 3.887 3.960 0.004 0.000 0.157 384 G HA3 -0.075 3.887 3.960 0.004 0.000 0.157 384 G C 0.225 175.186 174.900 0.102 0.000 1.786 384 G CA -0.145 45.012 45.100 0.094 0.000 1.055 384 G HN 0.562 8.852 8.290 -0.000 0.000 0.528 385 N N 0.259 119.010 118.700 0.084 0.000 2.402 385 N HA 0.123 4.866 4.740 0.004 0.000 0.252 385 N C 1.103 176.668 175.510 0.093 0.000 1.118 385 N CA -0.197 52.898 53.050 0.075 0.000 0.945 385 N CB 1.290 39.806 38.487 0.048 0.000 1.147 385 N HN 0.066 8.446 8.380 -0.000 0.000 0.495 386 V N 4.292 124.284 119.914 0.131 0.000 2.568 386 V HA -0.200 3.922 4.120 0.004 0.000 0.253 386 V C 1.731 177.874 176.094 0.082 0.000 1.072 386 V CA 1.638 64.041 62.300 0.172 0.000 1.084 386 V CB -0.424 31.547 31.823 0.246 0.000 0.676 386 V HN 0.676 8.866 8.190 -0.000 0.000 0.469 387 N N -0.302 118.428 118.700 0.050 0.000 2.171 387 N HA -0.159 4.583 4.740 0.004 0.000 0.184 387 N C 1.715 177.215 175.510 -0.017 0.000 1.021 387 N CA 1.608 54.663 53.050 0.009 0.000 0.854 387 N CB -0.071 38.426 38.487 0.018 0.000 0.994 387 N HN 0.631 9.011 8.380 -0.000 0.000 0.426 388 E N 1.180 121.379 120.200 -0.001 0.000 2.077 388 E HA -0.109 4.243 4.350 0.004 0.000 0.193 388 E C 2.083 178.666 176.600 -0.029 0.000 0.989 388 E CA 1.030 57.425 56.400 -0.008 0.000 0.800 388 E CB -0.061 29.644 29.700 0.009 0.000 0.746 388 E HN 0.316 8.676 8.360 -0.000 0.000 0.452 389 A N 1.425 124.220 122.820 -0.041 0.000 1.877 389 A HA -0.189 4.133 4.320 0.004 0.000 0.216 389 A C 2.187 179.689 177.584 -0.136 0.000 1.186 389 A CA 1.039 53.025 52.037 -0.084 0.000 0.620 389 A CB -0.750 18.117 19.000 -0.222 0.000 0.822 389 A HN 0.238 8.388 8.150 -0.000 0.000 0.443 390 L N -0.709 120.342 121.223 -0.286 0.000 1.989 390 L HA -0.238 4.105 4.340 0.004 0.000 0.211 390 L C 3.028 179.768 176.870 -0.217 0.000 1.071 390 L CA 1.634 56.149 54.840 -0.543 0.000 0.749 390 L CB -0.600 41.221 42.059 -0.396 0.000 0.890 390 L HN 0.459 8.689 8.230 -0.000 0.000 0.431 391 A N -0.280 122.467 122.820 -0.121 0.000 1.927 391 A HA -0.299 4.024 4.320 0.004 0.000 0.220 391 A C 2.364 179.917 177.584 -0.052 0.000 1.185 391 A CA 2.227 54.223 52.037 -0.068 0.000 0.639 391 A CB -0.874 18.101 19.000 -0.042 0.000 0.820 391 A HN 0.597 8.747 8.150 -0.000 0.000 0.451 392 A N -1.801 121.000 122.820 -0.032 0.000 1.929 392 A HA 0.105 4.428 4.320 0.004 0.000 0.216 392 A C 2.020 179.610 177.584 0.010 0.000 1.176 392 A CA 1.428 53.461 52.037 -0.006 0.000 0.628 392 A CB -0.586 18.417 19.000 0.006 0.000 0.816 392 A HN 0.701 8.851 8.150 -0.000 0.000 0.444 393 F N 1.099 120.980 119.950 -0.114 0.000 2.113 393 F HA -0.093 4.437 4.527 0.004 0.000 0.297 393 F C 2.199 177.932 175.800 -0.112 0.000 1.103 393 F CA 1.927 59.869 58.000 -0.097 0.000 1.248 393 F CB -0.174 38.730 39.000 -0.160 0.000 0.999 393 F HN 0.234 8.534 8.300 -0.000 0.000 0.475 394 E N 0.506 120.538 120.200 -0.280 0.000 2.160 394 E HA -0.244 4.109 4.350 0.004 0.000 0.195 394 E C 2.162 178.603 176.600 -0.264 0.000 0.991 394 E CA 0.966 57.183 56.400 -0.306 0.000 0.810 394 E CB -0.388 29.243 29.700 -0.114 0.000 0.742 394 E HN 0.369 8.729 8.360 -0.000 0.000 0.466 395 K N 0.660 120.957 120.400 -0.172 0.000 2.103 395 K HA -0.151 4.172 4.320 0.004 0.000 0.204 395 K C 2.063 178.592 176.600 -0.119 0.000 1.052 395 K CA 0.813 57.035 56.287 -0.109 0.000 0.945 395 K CB -0.281 32.189 32.500 -0.051 0.000 0.722 395 K HN 0.176 8.426 8.250 -0.000 0.000 0.443 396 Y N 1.722 121.861 120.300 -0.268 0.000 2.263 396 Y HA -0.100 4.452 4.550 0.005 0.000 0.292 396 Y C 2.329 178.042 175.900 -0.311 0.000 1.130 396 Y CA 1.846 59.795 58.100 -0.251 0.000 1.179 396 Y CB -0.083 38.234 38.460 -0.237 0.000 0.998 396 Y HN -0.013 8.267 8.280 -0.000 0.000 0.532 397 K N 0.220 120.235 120.400 -0.641 0.000 2.032 397 K HA -0.220 4.103 4.320 0.004 0.000 0.209 397 K C 1.581 177.968 176.600 -0.356 0.000 1.048 397 K CA 2.111 58.011 56.287 -0.645 0.000 0.927 397 K CB -0.287 31.744 32.500 -0.783 0.000 0.712 397 K HN 0.303 8.553 8.250 -0.000 0.000 0.441 398 D N 0.234 120.477 120.400 -0.262 0.000 2.149 398 D HA -0.147 4.496 4.640 0.004 0.000 0.198 398 D C 1.944 178.162 176.300 -0.138 0.000 0.990 398 D CA 1.076 54.991 54.000 -0.142 0.000 0.839 398 D CB -0.164 40.573 40.800 -0.105 0.000 0.948 398 D HN 0.071 8.441 8.370 -0.000 0.000 0.460 399 V N 0.982 120.771 119.914 -0.209 0.000 2.244 399 V HA -0.206 3.917 4.120 0.004 0.000 0.244 399 V C 2.497 178.483 176.094 -0.180 0.000 1.042 399 V CA 1.120 63.311 62.300 -0.181 0.000 1.006 399 V CB -0.582 31.124 31.823 -0.194 0.000 0.641 399 V HN 0.131 8.321 8.190 -0.000 0.000 0.446 400 L N 1.186 122.209 121.223 -0.334 0.000 1.990 400 L HA -0.217 4.126 4.340 0.004 0.000 0.213 400 L C 2.102 179.079 176.870 0.178 0.000 1.072 400 L CA 2.159 56.914 54.840 -0.142 0.000 0.755 400 L CB -1.104 40.726 42.059 -0.383 0.000 0.889 400 L HN 0.321 8.551 8.230 -0.000 0.000 0.432 401 N N -0.074 118.707 118.700 0.135 0.000 2.519 401 N HA -0.156 4.586 4.740 0.004 0.000 0.186 401 N C 1.570 177.142 175.510 0.103 0.000 1.062 401 N CA 0.950 54.117 53.050 0.195 0.000 0.910 401 N CB -0.200 38.369 38.487 0.136 0.000 0.958 401 N HN 0.514 8.894 8.380 -0.000 0.000 0.445 402 K N 0.328 120.747 120.400 0.031 0.000 2.365 402 K HA 0.098 4.420 4.320 0.004 0.000 0.197 402 K C 1.041 177.608 176.600 -0.055 0.000 1.042 402 K CA 0.574 56.852 56.287 -0.015 0.000 0.987 402 K CB 0.305 32.782 32.500 -0.037 0.000 0.779 402 K HN 0.169 8.419 8.250 -0.000 0.000 0.484 403 K N -0.029 120.323 120.400 -0.081 0.000 2.374 403 K HA 0.130 4.453 4.320 0.004 0.000 0.196 403 K C -0.257 175.980 176.600 -0.605 0.000 1.023 403 K CA 0.348 56.442 56.287 -0.322 0.000 1.103 403 K CB 0.481 32.740 32.500 -0.402 0.000 0.848 403 K HN -0.031 8.219 8.250 -0.000 0.000 0.528 404 F N 0.702 120.645 119.950 -0.012 0.000 2.578 404 F HA 0.146 4.676 4.527 0.004 0.000 0.311 404 F C 0.519 176.254 175.800 -0.107 0.000 1.094 404 F CA -1.179 56.787 58.000 -0.058 0.000 0.923 404 F CB 1.664 40.610 39.000 -0.090 0.000 1.230 404 F HN -0.172 8.128 8.300 -0.000 0.000 0.450 405 S N 1.536 117.287 115.700 0.085 0.000 2.645 405 S HA 0.288 4.760 4.470 0.004 0.000 0.266 405 S C 1.142 175.711 174.600 -0.052 0.000 1.258 405 S CA -0.722 57.481 58.200 0.006 0.000 0.990 405 S CB 1.410 64.612 63.200 0.003 0.000 0.967 405 S HN 0.624 8.934 8.310 -0.000 0.000 0.556 406 K N 1.025 121.395 120.400 -0.050 0.000 2.020 406 K HA -0.103 4.220 4.320 0.004 0.000 0.212 406 K C 2.342 178.899 176.600 -0.073 0.000 1.050 406 K CA 1.953 58.200 56.287 -0.066 0.000 0.929 406 K CB -1.504 30.977 32.500 -0.032 0.000 0.714 406 K HN 0.816 9.066 8.250 -0.000 0.000 0.443 407 A N 1.506 124.302 122.820 -0.041 0.000 1.940 407 A HA -0.202 4.121 4.320 0.004 0.000 0.219 407 A C 1.863 179.421 177.584 -0.045 0.000 1.176 407 A CA 2.138 54.159 52.037 -0.027 0.000 0.631 407 A CB -0.532 18.463 19.000 -0.009 0.000 0.814 407 A HN 0.358 8.508 8.150 -0.000 0.000 0.446 408 D N -0.481 119.884 120.400 -0.059 0.000 2.097 408 D HA -0.134 4.508 4.640 0.004 0.000 0.195 408 D C 2.279 178.431 176.300 -0.247 0.000 0.989 408 D CA 1.314 55.269 54.000 -0.075 0.000 0.827 408 D CB -0.322 40.501 40.800 0.039 0.000 0.966 408 D HN 0.509 8.879 8.370 -0.000 0.000 0.456 409 R N 0.606 120.832 120.500 -0.457 0.000 2.066 409 R HA -0.095 4.248 4.340 0.004 0.000 0.232 409 R C 1.805 177.961 176.300 -0.240 0.000 1.131 409 R CA 1.149 56.767 56.100 -0.803 0.000 0.955 409 R CB -0.308 29.395 30.300 -0.996 0.000 0.851 409 R HN 0.133 8.403 8.270 -0.000 0.000 0.432 410 D N 1.044 121.437 120.400 -0.011 0.000 2.172 410 D HA -0.188 4.455 4.640 0.004 0.000 0.196 410 D C 1.827 178.207 176.300 0.132 0.000 0.999 410 D CA 1.660 55.761 54.000 0.168 0.000 0.856 410 D CB -0.300 40.539 40.800 0.066 0.000 0.934 410 D HN 0.295 8.665 8.370 -0.000 0.000 0.453 411 A N 0.842 123.681 122.820 0.032 0.000 1.940 411 A HA -0.178 4.144 4.320 0.004 0.000 0.219 411 A C 2.188 179.795 177.584 0.037 0.000 1.176 411 A CA 0.936 52.993 52.037 0.033 0.000 0.631 411 A CB -0.439 18.569 19.000 0.012 0.000 0.814 411 A HN 0.143 8.293 8.150 -0.000 0.000 0.446 412 I N -1.347 119.220 120.570 -0.005 0.000 2.202 412 I HA -0.190 3.983 4.170 0.004 0.000 0.242 412 I C 2.327 178.419 176.117 -0.042 0.000 1.091 412 I CA 1.327 62.610 61.300 -0.028 0.000 1.368 412 I CB -1.664 36.359 38.000 0.039 0.000 1.058 412 I HN 0.351 8.561 8.210 -0.000 0.000 0.410 413 F N 1.468 121.483 119.950 0.109 0.000 2.171 413 F HA -0.189 4.341 4.527 0.005 0.000 0.300 413 F C 2.354 178.187 175.800 0.054 0.000 1.090 413 F CA 1.082 59.133 58.000 0.086 0.000 1.293 413 F CB -0.658 38.380 39.000 0.064 0.000 1.013 413 F HN 0.172 8.472 8.300 -0.000 0.000 0.486 414 N N 0.462 119.294 118.700 0.220 0.000 2.188 414 N HA -0.123 4.620 4.740 0.004 0.000 0.184 414 N C 2.005 177.574 175.510 0.098 0.000 1.018 414 N CA 1.293 54.423 53.050 0.133 0.000 0.858 414 N CB -0.709 37.836 38.487 0.096 0.000 0.989 414 N HN 0.268 8.648 8.380 -0.000 0.000 0.426 415 A N 1.110 123.978 122.820 0.080 0.000 1.898 415 A HA -0.018 4.305 4.320 0.004 0.000 0.216 415 A C 2.291 179.914 177.584 0.066 0.000 1.181 415 A CA 0.829 52.902 52.037 0.060 0.000 0.620 415 A CB -0.727 18.298 19.000 0.041 0.000 0.819 415 A HN 0.219 8.369 8.150 -0.000 0.000 0.442 416 L N -0.706 120.560 121.223 0.071 0.000 2.265 416 L HA -0.169 4.174 4.340 0.004 0.000 0.215 416 L C 2.874 179.805 176.870 0.102 0.000 1.117 416 L CA 0.741 55.625 54.840 0.073 0.000 0.782 416 L CB -0.422 41.681 42.059 0.073 0.000 0.914 416 L HN 0.450 8.680 8.230 -0.000 0.000 0.441 417 A N -1.015 121.872 122.820 0.111 0.000 2.121 417 A HA -0.101 4.222 4.320 0.004 0.000 0.218 417 A C 2.229 179.868 177.584 0.092 0.000 1.154 417 A CA 1.532 53.630 52.037 0.103 0.000 0.679 417 A CB -0.236 18.820 19.000 0.094 0.000 0.795 417 A HN 0.379 8.529 8.150 -0.000 0.000 0.458 418 S N -0.822 114.930 115.700 0.088 0.000 2.540 418 S HA 0.232 4.704 4.470 0.004 0.000 0.218 418 S C 0.273 174.932 174.600 0.100 0.000 0.977 418 S CA -0.258 57.991 58.200 0.083 0.000 0.918 418 S CB 0.246 63.487 63.200 0.069 0.000 0.806 418 S HN 0.194 8.504 8.310 -0.000 0.000 0.496 419 V N 4.171 124.159 119.914 0.123 0.000 2.498 419 V HA 0.253 4.376 4.120 0.004 0.000 0.279 419 V C 0.184 176.406 176.094 0.213 0.000 1.048 419 V CA -0.617 61.786 62.300 0.172 0.000 0.967 419 V CB 1.018 32.949 31.823 0.179 0.000 0.988 419 V HN 0.363 8.553 8.190 -0.000 0.000 0.473 420 K N 4.059 124.582 120.400 0.204 0.000 2.182 420 K HA 0.360 4.683 4.320 0.004 0.000 0.262 420 K C 0.666 177.373 176.600 0.178 0.000 0.957 420 K CA -0.675 55.721 56.287 0.181 0.000 0.842 420 K CB 1.479 34.044 32.500 0.109 0.000 1.099 420 K HN 0.504 8.754 8.250 -0.000 0.000 0.438 421 Y N 3.013 123.313 120.300 -0.001 0.000 2.096 421 Y HA -0.386 4.167 4.550 0.005 0.000 0.278 421 Y C 1.246 176.816 175.900 -0.550 0.000 1.192 421 Y CA 2.422 60.322 58.100 -0.334 0.000 1.143 421 Y CB -0.088 38.232 38.460 -0.233 0.000 0.963 421 Y HN 0.819 9.099 8.280 -0.000 0.000 0.505 422 D N 0.246 120.558 120.400 -0.147 0.000 2.158 422 D HA -0.199 4.444 4.640 0.004 0.000 0.197 422 D C 1.697 177.830 176.300 -0.279 0.000 0.995 422 D CA 1.674 55.547 54.000 -0.212 0.000 0.846 422 D CB -0.457 40.313 40.800 -0.050 0.000 0.941 422 D HN 0.521 8.891 8.370 -0.000 0.000 0.456 423 D N -0.459 119.847 120.400 -0.158 0.000 2.149 423 D HA -0.132 4.510 4.640 0.004 0.000 0.198 423 D C 2.028 178.359 176.300 0.052 0.000 0.990 423 D CA 0.851 54.841 54.000 -0.017 0.000 0.839 423 D CB -0.261 40.617 40.800 0.129 0.000 0.948 423 D HN 0.592 8.962 8.370 -0.000 0.000 0.460 424 W N -0.396 120.858 121.300 -0.077 0.000 2.904 424 W HA 0.513 5.175 4.660 0.004 0.000 0.265 424 W C 1.614 178.094 176.519 -0.065 0.000 1.138 424 W CA 0.276 57.632 57.345 0.020 0.000 1.455 424 W CB -0.457 29.009 29.460 0.009 0.000 0.924 424 W HN -0.114 8.066 8.180 -0.000 0.000 0.619 425 A N 3.181 125.353 122.820 -1.079 0.000 2.070 425 A HA -0.251 4.072 4.320 0.004 0.000 0.220 425 A C 2.150 179.459 177.584 -0.458 0.000 1.159 425 A CA 2.298 53.644 52.037 -1.151 0.000 0.656 425 A CB -0.844 16.877 19.000 -2.133 0.000 0.800 425 A HN 0.457 8.607 8.150 -0.000 0.000 0.453 426 K N -0.669 119.490 120.400 -0.402 0.000 2.218 426 K HA -0.236 4.087 4.320 0.004 0.000 0.205 426 K C 1.200 177.629 176.600 -0.285 0.000 1.046 426 K CA 1.975 58.059 56.287 -0.339 0.000 0.933 426 K CB -0.577 31.667 32.500 -0.426 0.000 0.728 426 K HN 0.649 8.899 8.250 -0.000 0.000 0.454 427 H N -0.094 118.948 119.070 -0.046 0.000 2.548 427 H HA 0.119 4.677 4.556 0.004 0.000 0.265 427 H C 1.666 177.003 175.328 0.014 0.000 0.969 427 H CA -0.093 55.922 56.048 -0.054 0.000 1.155 427 H CB 0.316 30.095 29.762 0.028 0.000 1.394 427 H HN -0.020 8.260 8.280 -0.000 0.000 0.570 428 L N 1.313 122.653 121.223 0.195 0.000 1.976 428 L HA -0.274 4.069 4.340 0.004 0.000 0.223 428 L C 2.090 179.068 176.870 0.179 0.000 1.081 428 L CA 2.157 57.124 54.840 0.212 0.000 0.784 428 L CB -1.005 41.164 42.059 0.183 0.000 0.896 428 L HN 0.349 8.579 8.230 -0.000 0.000 0.438 429 D N -1.193 119.318 120.400 0.185 0.000 2.133 429 D HA -0.268 4.374 4.640 0.004 0.000 0.195 429 D C 2.253 178.593 176.300 0.067 0.000 0.997 429 D CA 1.628 55.738 54.000 0.184 0.000 0.840 429 D CB -0.043 40.856 40.800 0.164 0.000 0.947 429 D HN 0.467 8.837 8.370 -0.000 0.000 0.452 430 Q N -0.889 118.880 119.800 -0.052 0.000 2.077 430 Q HA -0.222 4.120 4.340 0.004 0.000 0.206 430 Q C 2.123 178.014 176.000 -0.181 0.000 0.989 430 Q CA 1.616 57.307 55.803 -0.186 0.000 0.853 430 Q CB -0.483 28.025 28.738 -0.384 0.000 0.907 430 Q HN 0.433 8.703 8.270 -0.000 0.000 0.418 431 F N 0.432 120.400 119.950 0.030 0.000 2.186 431 F HA -0.085 4.446 4.527 0.006 0.000 0.299 431 F C 2.564 178.420 175.800 0.094 0.000 1.090 431 F CA 0.598 58.621 58.000 0.039 0.000 1.307 431 F CB -0.333 38.646 39.000 -0.034 0.000 1.019 431 F HN 0.251 8.551 8.300 -0.000 0.000 0.489 432 A N 0.051 122.997 122.820 0.209 0.000 1.908 432 A HA -0.239 4.083 4.320 0.004 0.000 0.218 432 A C 2.064 179.727 177.584 0.131 0.000 1.181 432 A CA 1.859 53.972 52.037 0.128 0.000 0.627 432 A CB -0.558 18.484 19.000 0.071 0.000 0.818 432 A HN 0.205 8.355 8.150 -0.000 0.000 0.445 433 K N -1.379 119.098 120.400 0.128 0.000 2.025 433 K HA -0.106 4.216 4.320 0.004 0.000 0.207 433 K C 1.837 178.527 176.600 0.150 0.000 1.049 433 K CA 1.697 58.050 56.287 0.110 0.000 0.933 433 K CB -0.594 31.955 32.500 0.081 0.000 0.714 433 K HN 0.656 8.906 8.250 -0.000 0.000 0.438 434 Y N 0.449 120.785 120.300 0.060 0.000 2.274 434 Y HA -0.094 4.458 4.550 0.003 0.000 0.290 434 Y C 1.168 177.133 175.900 0.108 0.000 1.145 434 Y CA 1.334 59.490 58.100 0.094 0.000 1.203 434 Y CB 0.081 38.623 38.460 0.136 0.000 0.984 434 Y HN -0.051 8.229 8.280 -0.000 0.000 0.533 435 L N 0.473 121.829 121.223 0.222 0.000 2.591 435 L HA -0.004 4.339 4.340 0.004 0.000 0.228 435 L C 0.877 177.741 176.870 -0.010 0.000 1.133 435 L CA 0.378 55.255 54.840 0.062 0.000 0.880 435 L CB -0.144 42.008 42.059 0.155 0.000 1.033 435 L HN 0.056 8.286 8.230 -0.000 0.000 0.450 436 K N 0.853 121.257 120.400 0.006 0.000 3.129 436 K HA -0.169 4.153 4.320 0.004 0.000 0.273 436 K C -0.003 176.605 176.600 0.012 0.000 1.123 436 K CA 0.556 56.843 56.287 0.000 0.000 0.800 436 K CB -1.770 30.711 32.500 -0.031 0.000 1.238 436 K HN 0.337 8.587 8.250 -0.000 0.000 0.492 437 I N 1.716 122.303 120.570 0.028 0.000 2.664 437 I HA -0.106 4.067 4.170 0.004 0.000 0.284 437 I C 1.959 178.087 176.117 0.018 0.000 1.154 437 I CA 0.868 62.180 61.300 0.019 0.000 1.402 437 I CB 0.499 38.510 38.000 0.019 0.000 1.395 437 I HN 0.236 8.446 8.210 -0.000 0.000 0.545 438 T N 1.636 116.199 114.554 0.014 0.000 3.042 438 T HA 0.133 4.486 4.350 0.004 0.000 0.245 438 T C 1.181 175.895 174.700 0.024 0.000 1.029 438 T CA 0.253 62.365 62.100 0.020 0.000 1.120 438 T CB -0.124 68.754 68.868 0.016 0.000 0.917 438 T HN 0.619 8.859 8.240 -0.000 0.000 0.467 439 G N 1.193 110.005 108.800 0.019 0.000 2.590 439 G HA2 0.181 4.144 3.960 0.004 0.000 0.276 439 G HA3 0.181 4.144 3.960 0.004 0.000 0.276 439 G C -0.234 174.690 174.900 0.040 0.000 1.337 439 G CA -0.460 44.659 45.100 0.032 0.000 1.030 439 G HN 0.573 8.863 8.290 -0.000 0.000 0.534 440 H N -1.166 117.891 119.070 -0.022 0.000 2.771 440 H HA 0.264 4.822 4.556 0.005 0.000 0.364 440 H C -0.380 174.904 175.328 -0.073 0.000 1.133 440 H CA 0.375 56.411 56.048 -0.020 0.000 1.423 440 H CB 0.952 30.697 29.762 -0.028 0.000 1.425 440 H HN 0.188 8.468 8.280 -0.000 0.000 0.606 441 V N 2.064 121.428 119.914 -0.918 0.000 2.409 441 V HA 0.200 4.323 4.120 0.004 0.000 0.290 441 V C 0.157 175.873 176.094 -0.629 0.000 1.017 441 V CA -1.003 60.888 62.300 -0.682 0.000 0.841 441 V CB 1.275 32.598 31.823 -0.833 0.000 1.003 441 V HN 0.662 8.852 8.190 -0.000 0.000 0.426 442 S N 4.273 119.810 115.700 -0.271 0.000 3.065 442 S HA 0.378 4.850 4.470 0.004 0.000 0.311 442 S C 0.780 175.504 174.600 0.206 0.000 1.204 442 S CA -0.239 57.986 58.200 0.041 0.000 1.040 442 S CB -0.444 62.735 63.200 -0.035 0.000 1.436 442 S HN 0.649 8.959 8.310 -0.000 0.000 0.532 443 F N 1.718 121.784 119.950 0.192 0.000 2.146 443 F HA 0.036 4.565 4.527 0.003 0.000 0.298 443 F C 2.442 178.400 175.800 0.264 0.000 1.096 443 F CA 0.863 58.985 58.000 0.204 0.000 1.275 443 F CB -0.286 38.780 39.000 0.110 0.000 1.008 443 F HN 0.608 8.908 8.300 -0.000 0.000 0.480 444 G N -1.822 107.226 108.800 0.412 0.000 3.379 444 G HA2 -0.100 3.863 3.960 0.004 0.000 0.253 444 G HA3 -0.100 3.863 3.960 0.004 0.000 0.253 444 G C -0.507 174.534 174.900 0.236 0.000 1.262 444 G CA -0.085 45.167 45.100 0.253 0.000 0.959 444 G HN 0.209 8.499 8.290 -0.000 0.000 0.524 445 Y N 1.182 121.632 120.300 0.251 0.000 2.350 445 Y HA 0.435 4.987 4.550 0.004 0.000 0.340 445 Y C -0.822 175.308 175.900 0.384 0.000 1.006 445 Y CA -2.449 55.799 58.100 0.247 0.000 1.166 445 Y CB 1.460 40.088 38.460 0.280 0.000 1.168 445 Y HN 0.035 8.315 8.280 -0.000 0.000 0.502 446 D N 6.006 126.408 120.400 0.003 0.000 2.499 446 D HA 0.175 4.817 4.640 0.004 0.000 0.225 446 D C 0.859 177.010 176.300 -0.248 0.000 1.124 446 D CA -0.155 53.907 54.000 0.103 0.000 0.938 446 D CB 0.482 41.359 40.800 0.128 0.000 1.014 446 D HN 0.437 8.807 8.370 -0.000 0.000 0.517 447 V N 2.390 122.025 119.914 -0.465 0.000 2.324 447 V HA -0.264 3.859 4.120 0.004 0.000 0.250 447 V C 2.536 178.550 176.094 -0.133 0.000 1.060 447 V CA 1.247 63.265 62.300 -0.471 0.000 1.042 447 V CB -0.968 30.656 31.823 -0.332 0.000 0.650 447 V HN 0.420 8.610 8.190 -0.000 0.000 0.450 448 V N 1.871 121.768 119.914 -0.029 0.000 2.380 448 V HA -0.287 3.835 4.120 0.004 0.000 0.251 448 V C 2.831 178.969 176.094 0.073 0.000 1.063 448 V CA 2.480 64.795 62.300 0.026 0.000 1.055 448 V CB -1.194 30.690 31.823 0.101 0.000 0.657 448 V HN 0.811 9.001 8.190 -0.000 0.000 0.455 449 S N -0.368 115.383 115.700 0.085 0.000 2.406 449 S HA -0.195 4.277 4.470 0.004 0.000 0.228 449 S C 1.598 176.239 174.600 0.068 0.000 1.020 449 S CA 1.387 59.636 58.200 0.082 0.000 0.965 449 S CB -0.412 62.839 63.200 0.085 0.000 0.798 449 S HN 0.549 8.859 8.310 -0.000 0.000 0.488 450 D N 1.791 122.232 120.400 0.069 0.000 2.123 450 D HA 0.125 4.768 4.640 0.004 0.000 0.200 450 D C 1.828 178.144 176.300 0.026 0.000 0.976 450 D CA 0.880 54.925 54.000 0.075 0.000 0.831 450 D CB -0.352 40.538 40.800 0.150 0.000 0.974 450 D HN 0.420 8.790 8.370 -0.000 0.000 0.469 451 I N 0.314 120.906 120.570 0.036 0.000 2.286 451 I HA -0.214 3.958 4.170 0.004 0.000 0.248 451 I C 2.193 178.397 176.117 0.145 0.000 1.115 451 I CA 0.551 61.883 61.300 0.053 0.000 1.392 451 I CB -0.075 37.981 38.000 0.093 0.000 1.065 451 I HN 0.015 8.225 8.210 -0.000 0.000 0.418 452 L N 0.525 121.831 121.223 0.138 0.000 2.042 452 L HA -0.249 4.094 4.340 0.004 0.000 0.210 452 L C 2.497 179.331 176.870 -0.059 0.000 1.076 452 L CA 1.569 56.481 54.840 0.120 0.000 0.749 452 L CB -0.570 41.549 42.059 0.101 0.000 0.893 452 L HN 0.175 8.405 8.230 -0.000 0.000 0.432 453 K N 0.180 120.548 120.400 -0.053 0.000 2.160 453 K HA -0.176 4.146 4.320 0.004 0.000 0.206 453 K C 1.942 178.425 176.600 -0.195 0.000 1.047 453 K CA 1.296 57.524 56.287 -0.100 0.000 0.930 453 K CB -0.270 32.197 32.500 -0.055 0.000 0.720 453 K HN 0.326 8.576 8.250 -0.000 0.000 0.450 454 I N 1.269 121.687 120.570 -0.254 0.000 2.454 454 I HA -0.276 3.897 4.170 0.004 0.000 0.254 454 I C 2.426 178.249 176.117 -0.489 0.000 1.156 454 I CA 0.992 62.072 61.300 -0.367 0.000 1.433 454 I CB -0.304 37.379 38.000 -0.529 0.000 1.082 454 I HN 0.176 8.386 8.210 -0.000 0.000 0.432 455 K N 1.141 121.015 120.400 -0.878 0.000 2.113 455 K HA -0.243 4.079 4.320 0.004 0.000 0.208 455 K C 1.461 177.771 176.600 -0.484 0.000 1.047 455 K CA 1.965 57.560 56.287 -1.153 0.000 0.928 455 K CB 0.035 31.876 32.500 -1.099 0.000 0.716 455 K HN 0.316 8.566 8.250 -0.000 0.000 0.446 456 D N -0.788 119.423 120.400 -0.316 0.000 2.201 456 D HA -0.077 4.565 4.640 0.004 0.000 0.209 456 D C 2.020 178.246 176.300 -0.122 0.000 0.961 456 D CA 1.766 55.660 54.000 -0.178 0.000 0.861 456 D CB -0.093 40.629 40.800 -0.130 0.000 0.997 456 D HN 0.463 8.833 8.370 -0.000 0.000 0.486 457 T N -2.176 112.304 114.554 -0.123 0.000 2.851 457 T HA 0.158 4.511 4.350 0.004 0.000 0.262 457 T C 1.838 176.518 174.700 -0.033 0.000 1.043 457 T CA 1.578 63.636 62.100 -0.070 0.000 1.140 457 T CB 0.011 68.838 68.868 -0.067 0.000 0.872 457 T HN 0.211 8.451 8.240 -0.000 0.000 0.446 458 G N 1.199 109.970 108.800 -0.049 0.000 2.159 458 G HA2 -0.206 3.757 3.960 0.004 0.000 0.256 458 G HA3 -0.206 3.757 3.960 0.004 0.000 0.256 458 G C -0.251 174.734 174.900 0.140 0.000 0.977 458 G CA 0.195 45.346 45.100 0.085 0.000 0.652 458 G HN 0.776 9.066 8.290 -0.000 0.000 0.531 459 D N -0.757 119.644 120.400 0.002 0.000 2.329 459 D HA 0.534 5.176 4.640 0.004 0.000 0.232 459 D C 0.738 177.017 176.300 -0.035 0.000 1.088 459 D CA -0.803 53.236 54.000 0.065 0.000 0.835 459 D CB 0.365 41.191 40.800 0.043 0.000 1.078 459 D HN 0.217 8.587 8.370 -0.000 0.000 0.495 460 W N 3.162 124.566 121.300 0.174 0.000 3.114 460 W HA 0.210 4.872 4.660 0.004 0.000 0.279 460 W C 2.207 178.843 176.519 0.195 0.000 1.277 460 W CA -0.411 57.070 57.345 0.226 0.000 1.630 460 W CB 0.137 29.781 29.460 0.307 0.000 1.087 460 W HN 0.408 8.588 8.180 -0.000 0.000 0.637 461 K N 1.156 121.720 120.400 0.275 0.000 2.001 461 K HA -0.218 4.104 4.320 0.004 0.000 0.214 461 K C -0.710 176.025 176.600 0.226 0.000 1.050 461 K CA 2.007 58.408 56.287 0.190 0.000 0.934 461 K CB -1.344 31.228 32.500 0.120 0.000 0.718 461 K HN -0.008 8.242 8.250 -0.000 0.000 0.443 462 P HA -0.206 4.214 4.420 -0.000 0.000 0.215 462 P C 1.450 178.868 177.300 0.197 0.000 1.163 462 P CA 1.130 64.315 63.100 0.143 0.000 0.894 462 P CB -0.085 31.667 31.700 0.087 0.000 0.791 463 L N -1.807 119.557 121.223 0.235 0.000 2.021 463 L HA -0.202 4.140 4.340 0.004 0.000 0.215 463 L C 2.222 179.273 176.870 0.301 0.000 1.074 463 L CA 1.981 56.980 54.840 0.265 0.000 0.760 463 L CB -1.356 40.874 42.059 0.285 0.000 0.889 463 L HN -0.155 8.075 8.230 -0.000 0.000 0.433 464 F N -0.793 119.274 119.950 0.195 0.000 2.146 464 F HA -0.170 4.360 4.527 0.005 0.000 0.298 464 F C 2.263 178.193 175.800 0.218 0.000 1.096 464 F CA 1.464 59.607 58.000 0.238 0.000 1.275 464 F CB -0.640 38.446 39.000 0.143 0.000 1.008 464 F HN 0.010 8.310 8.300 -0.000 0.000 0.480 465 L N -0.723 120.702 121.223 0.336 0.000 2.046 465 L HA -0.229 4.113 4.340 0.004 0.000 0.208 465 L C 2.624 179.566 176.870 0.118 0.000 1.077 465 L CA 1.962 56.922 54.840 0.201 0.000 0.747 465 L CB -1.365 40.780 42.059 0.143 0.000 0.896 465 L HN 0.269 8.499 8.230 -0.000 0.000 0.432 466 T N -1.009 113.603 114.554 0.097 0.000 2.904 466 T HA -0.101 4.252 4.350 0.004 0.000 0.267 466 T C 1.920 176.586 174.700 -0.055 0.000 1.059 466 T CA 0.734 62.827 62.100 -0.011 0.000 1.137 466 T CB -0.143 68.697 68.868 -0.047 0.000 0.879 466 T HN 0.211 8.451 8.240 -0.000 0.000 0.467 467 L N 0.340 121.584 121.223 0.036 0.000 2.083 467 L HA -0.034 4.309 4.340 0.004 0.000 0.209 467 L C 3.032 179.854 176.870 -0.080 0.000 1.083 467 L CA 1.759 56.597 54.840 -0.003 0.000 0.752 467 L CB -0.487 41.518 42.059 -0.091 0.000 0.899 467 L HN 0.451 8.681 8.230 -0.000 0.000 0.433 468 E N 0.146 120.337 120.200 -0.014 0.000 2.031 468 E HA -0.256 4.096 4.350 0.004 0.000 0.193 468 E C 2.136 178.692 176.600 -0.074 0.000 0.994 468 E CA 1.280 57.669 56.400 -0.019 0.000 0.800 468 E CB 0.205 29.961 29.700 0.092 0.000 0.752 468 E HN 0.198 8.558 8.360 -0.000 0.000 0.447 469 K N 0.840 121.197 120.400 -0.072 0.000 2.063 469 K HA -0.114 4.208 4.320 0.004 0.000 0.208 469 K C 2.007 178.495 176.600 -0.186 0.000 1.048 469 K CA 1.206 57.427 56.287 -0.109 0.000 0.928 469 K CB -0.024 32.420 32.500 -0.094 0.000 0.713 469 K HN -0.041 8.209 8.250 -0.000 0.000 0.442 470 K N -0.184 120.059 120.400 -0.261 0.000 2.217 470 K HA 0.071 4.394 4.320 0.004 0.000 0.202 470 K C 2.007 178.234 176.600 -0.621 0.000 1.051 470 K CA 1.011 57.068 56.287 -0.383 0.000 0.952 470 K CB -0.092 32.159 32.500 -0.414 0.000 0.736 470 K HN 0.155 8.405 8.250 -0.000 0.000 0.453 471 A N 1.544 124.054 122.820 -0.516 0.000 1.969 471 A HA 0.070 4.392 4.320 0.004 0.000 0.218 471 A C 1.407 178.791 177.584 -0.334 0.000 1.169 471 A CA 1.601 53.319 52.037 -0.533 0.000 0.635 471 A CB -0.393 18.486 19.000 -0.202 0.000 0.810 471 A HN 0.342 8.492 8.150 -0.000 0.000 0.445 472 A N 0.527 123.212 122.820 -0.225 0.000 5.481 472 A HA -0.370 3.953 4.320 0.004 0.000 0.318 472 A C 1.286 178.814 177.584 -0.093 0.000 1.837 472 A CA 1.782 53.738 52.037 -0.136 0.000 0.717 472 A CB -1.801 17.125 19.000 -0.122 0.000 1.349 472 A HN 1.044 9.194 8.150 -0.000 0.000 0.388 473 D N 0.549 120.912 120.400 -0.061 0.000 2.371 473 D HA 0.217 4.859 4.640 0.004 0.000 0.221 473 D C 1.511 177.794 176.300 -0.029 0.000 0.986 473 D CA 1.448 55.428 54.000 -0.033 0.000 0.899 473 D CB -0.487 40.305 40.800 -0.014 0.000 0.902 473 D HN 1.083 9.453 8.370 -0.000 0.000 0.530 474 A N 0.691 123.481 122.820 -0.050 0.000 2.119 474 A HA 0.399 4.722 4.320 0.004 0.000 0.216 474 A C 1.545 179.116 177.584 -0.022 0.000 1.152 474 A CA 1.074 53.091 52.037 -0.033 0.000 0.708 474 A CB -0.610 18.362 19.000 -0.047 0.000 0.805 474 A HN 0.591 8.741 8.150 -0.000 0.000 0.460 475 G N -1.685 107.091 108.800 -0.040 0.000 2.553 475 G HA2 -0.212 3.750 3.960 0.004 0.000 0.242 475 G HA3 -0.212 3.750 3.960 0.004 0.000 0.242 475 G C 0.739 175.611 174.900 -0.046 0.000 1.277 475 G CA 0.002 45.082 45.100 -0.034 0.000 0.910 475 G HN 0.702 8.992 8.290 -0.000 0.000 0.576 476 V N 1.345 121.226 119.914 -0.054 0.000 2.667 476 V HA -0.094 4.028 4.120 0.004 0.000 0.252 476 V C 2.963 178.995 176.094 -0.102 0.000 1.065 476 V CA 2.826 65.067 62.300 -0.098 0.000 1.083 476 V CB -0.397 31.393 31.823 -0.056 0.000 0.692 476 V HN 1.049 9.239 8.190 -0.000 0.000 0.468 477 S N -0.360 115.304 115.700 -0.059 0.000 2.447 477 S HA -0.232 4.241 4.470 0.004 0.000 0.233 477 S C 1.808 176.366 174.600 -0.070 0.000 1.006 477 S CA 1.428 59.586 58.200 -0.070 0.000 0.957 477 S CB -0.621 62.564 63.200 -0.025 0.000 0.773 477 S HN 0.720 9.030 8.310 -0.000 0.000 0.507 478 Y N 2.934 123.144 120.300 -0.149 0.000 2.220 478 Y HA -0.062 4.490 4.550 0.004 0.000 0.291 478 Y C 2.144 177.941 175.900 -0.170 0.000 1.129 478 Y CA 0.953 58.966 58.100 -0.146 0.000 1.161 478 Y CB -0.540 37.838 38.460 -0.137 0.000 0.997 478 Y HN 0.067 8.347 8.280 -0.000 0.000 0.522 479 V N -0.424 119.371 119.914 -0.198 0.000 2.392 479 V HA -0.330 3.793 4.120 0.004 0.000 0.249 479 V C 2.324 178.178 176.094 -0.401 0.000 1.059 479 V CA 1.812 63.913 62.300 -0.331 0.000 1.051 479 V CB -0.960 30.639 31.823 -0.373 0.000 0.658 479 V HN 0.394 8.584 8.190 -0.000 0.000 0.455 480 V N 0.194 119.859 119.914 -0.415 0.000 2.307 480 V HA -0.199 3.924 4.120 0.004 0.000 0.245 480 V C 2.717 178.407 176.094 -0.674 0.000 1.045 480 V CA 1.863 63.776 62.300 -0.644 0.000 1.024 480 V CB -1.137 30.290 31.823 -0.660 0.000 0.651 480 V HN 0.546 8.736 8.190 -0.000 0.000 0.449 481 A N -0.255 122.300 122.820 -0.442 0.000 1.883 481 A HA -0.183 4.140 4.320 0.004 0.000 0.217 481 A C 2.292 179.706 177.584 -0.284 0.000 1.186 481 A CA 1.927 53.793 52.037 -0.285 0.000 0.624 481 A CB -0.610 18.318 19.000 -0.121 0.000 0.822 481 A HN 0.422 8.572 8.150 -0.000 0.000 0.444 482 L N -0.918 120.065 121.223 -0.400 0.000 1.943 482 L HA -0.190 4.153 4.340 0.004 0.000 0.215 482 L C 2.437 179.165 176.870 -0.237 0.000 1.074 482 L CA 1.862 56.522 54.840 -0.300 0.000 0.759 482 L CB -0.544 41.216 42.059 -0.498 0.000 0.888 482 L HN 0.314 8.544 8.230 -0.000 0.000 0.433 483 L N -1.035 120.017 121.223 -0.285 0.000 2.131 483 L HA -0.202 4.141 4.340 0.004 0.000 0.210 483 L C 2.367 179.174 176.870 -0.104 0.000 1.092 483 L CA 1.466 56.173 54.840 -0.221 0.000 0.759 483 L CB -1.304 40.654 42.059 -0.168 0.000 0.903 483 L HN 0.153 8.383 8.230 -0.000 0.000 0.435 484 F N -0.222 119.432 119.950 -0.494 0.000 2.259 484 F HA -0.087 4.442 4.527 0.004 0.000 0.298 484 F C 2.627 177.963 175.800 -0.774 0.000 1.088 484 F CA 0.711 58.256 58.000 -0.758 0.000 1.358 484 F CB -0.984 37.152 39.000 -1.440 0.000 1.040 484 F HN 0.042 8.341 8.300 -0.000 0.000 0.505 485 S N 0.273 115.815 115.700 -0.263 0.000 2.382 485 S HA -0.155 4.318 4.470 0.004 0.000 0.228 485 S C 2.050 176.720 174.600 0.116 0.000 1.027 485 S CA 0.917 59.208 58.200 0.152 0.000 0.991 485 S CB -0.593 62.870 63.200 0.438 0.000 0.823 485 S HN 0.269 8.579 8.310 -0.000 0.000 0.469 486 L N 2.171 123.282 121.223 -0.186 0.000 2.017 486 L HA 0.011 4.353 4.340 0.004 0.000 0.208 486 L C 1.935 178.683 176.870 -0.204 0.000 1.073 486 L CA 1.653 56.201 54.840 -0.487 0.000 0.745 486 L CB -0.843 40.795 42.059 -0.702 0.000 0.894 486 L HN 0.280 8.510 8.230 -0.000 0.000 0.432 487 L N -0.560 120.589 121.223 -0.124 0.000 2.083 487 L HA -0.188 4.154 4.340 0.004 0.000 0.209 487 L C 2.668 179.589 176.870 0.085 0.000 1.083 487 L CA 1.154 56.001 54.840 0.010 0.000 0.752 487 L CB -1.091 41.027 42.059 0.099 0.000 0.899 487 L HN 0.387 8.617 8.230 -0.000 0.000 0.433 488 A N 0.290 123.092 122.820 -0.029 0.000 1.933 488 A HA -0.103 4.219 4.320 0.004 0.000 0.218 488 A C 2.103 179.666 177.584 -0.036 0.000 1.175 488 A CA 1.750 53.702 52.037 -0.143 0.000 0.628 488 A CB -0.887 17.701 19.000 -0.686 0.000 0.814 488 A HN 0.453 8.603 8.150 -0.000 0.000 0.444 489 G N -1.014 107.852 108.800 0.110 0.000 3.523 489 G HA2 0.417 4.379 3.960 0.004 0.000 0.270 489 G HA3 0.417 4.379 3.960 0.004 0.000 0.270 489 G C 0.353 175.345 174.900 0.153 0.000 1.134 489 G CA 0.824 46.067 45.100 0.239 0.000 0.825 489 G HN 0.830 9.120 8.290 -0.000 0.000 0.534 490 T N -4.048 110.558 114.554 0.087 0.000 2.816 490 T HA 0.618 4.971 4.350 0.004 0.000 0.299 490 T C -1.079 173.659 174.700 0.062 0.000 1.230 490 T CA -0.573 61.563 62.100 0.060 0.000 1.007 490 T CB 2.356 71.229 68.868 0.008 0.000 1.289 490 T HN -0.166 8.074 8.240 -0.000 0.000 0.508 491 T N 1.995 116.583 114.554 0.056 0.000 3.009 491 T HA 0.534 4.887 4.350 0.004 0.000 0.346 491 T C -0.408 174.334 174.700 0.071 0.000 1.092 491 T CA -0.504 61.638 62.100 0.071 0.000 1.080 491 T CB 0.037 68.925 68.868 0.033 0.000 1.037 491 T HN 0.539 8.779 8.240 -0.000 0.000 0.487 492 L N 1.443 122.718 121.223 0.086 0.000 2.358 492 L HA 0.796 5.138 4.340 0.004 0.000 0.268 492 L C 1.252 178.149 176.870 0.046 0.000 1.032 492 L CA -1.073 53.783 54.840 0.028 0.000 0.805 492 L CB 0.870 42.899 42.059 -0.050 0.000 1.253 492 L HN 0.614 8.844 8.230 -0.000 0.000 0.452 493 G N -0.119 108.689 108.800 0.014 0.000 2.539 493 G HA2 0.261 4.223 3.960 0.004 0.000 0.258 493 G HA3 0.261 4.223 3.960 0.004 0.000 0.258 493 G C 1.054 175.925 174.900 -0.048 0.000 1.202 493 G CA -0.577 44.538 45.100 0.024 0.000 0.851 493 G HN 0.470 8.760 8.290 -0.000 0.000 0.556 494 I N -0.384 120.174 120.570 -0.020 0.000 2.143 494 I HA -0.212 3.960 4.170 0.004 0.000 0.245 494 I C 2.215 178.204 176.117 -0.213 0.000 1.068 494 I CA 1.383 62.632 61.300 -0.086 0.000 1.326 494 I CB -1.023 37.039 38.000 0.103 0.000 1.028 494 I HN 0.820 9.030 8.210 -0.000 0.000 0.412 495 W N 1.978 122.962 121.300 -0.528 0.000 2.321 495 W HA -0.176 4.487 4.660 0.005 0.000 0.306 495 W C 2.570 178.864 176.519 -0.376 0.000 1.217 495 W CA 2.364 59.270 57.345 -0.732 0.000 1.257 495 W CB -0.728 28.091 29.460 -1.070 0.000 1.145 495 W HN 0.154 8.334 8.180 -0.000 0.000 0.509 496 G N 0.331 108.930 108.800 -0.334 0.000 2.408 496 G HA2 -0.218 3.744 3.960 0.004 0.000 0.217 496 G HA3 -0.218 3.744 3.960 0.004 0.000 0.217 496 G C 1.356 176.006 174.900 -0.417 0.000 1.150 496 G CA 1.189 46.041 45.100 -0.413 0.000 0.776 496 G HN 0.194 8.484 8.290 -0.000 0.000 0.542 497 I N 1.868 122.194 120.570 -0.406 0.000 2.252 497 I HA -0.091 4.082 4.170 0.004 0.000 0.245 497 I C 3.219 179.119 176.117 -0.362 0.000 1.102 497 I CA 1.142 62.156 61.300 -0.476 0.000 1.385 497 I CB -1.307 36.200 38.000 -0.823 0.000 1.064 497 I HN 0.252 8.462 8.210 -0.000 0.000 0.414 498 A N 1.170 123.783 122.820 -0.343 0.000 1.902 498 A HA -0.163 4.160 4.320 0.004 0.000 0.217 498 A C 2.290 179.789 177.584 -0.141 0.000 1.181 498 A CA 1.262 53.194 52.037 -0.174 0.000 0.623 498 A CB -0.570 18.355 19.000 -0.125 0.000 0.818 498 A HN 0.250 8.400 8.150 -0.000 0.000 0.443 499 I N -0.225 120.101 120.570 -0.407 0.000 2.179 499 I HA -0.167 4.006 4.170 0.004 0.000 0.242 499 I C 2.547 178.595 176.117 -0.116 0.000 1.088 499 I CA 1.185 62.298 61.300 -0.312 0.000 1.357 499 I CB -1.147 36.411 38.000 -0.737 0.000 1.051 499 I HN 0.139 8.349 8.210 -0.000 0.000 0.409 500 V N 0.822 120.632 119.914 -0.173 0.000 2.407 500 V HA -0.275 3.848 4.120 0.004 0.000 0.248 500 V C 2.521 178.591 176.094 -0.040 0.000 1.055 500 V CA 2.236 64.475 62.300 -0.102 0.000 1.049 500 V CB -0.919 30.835 31.823 -0.115 0.000 0.662 500 V HN 0.455 8.645 8.190 -0.000 0.000 0.455 501 T N 0.022 114.562 114.554 -0.024 0.000 2.821 501 T HA -0.083 4.270 4.350 0.004 0.000 0.267 501 T C 1.923 176.607 174.700 -0.027 0.000 1.046 501 T CA 1.338 63.453 62.100 0.025 0.000 1.139 501 T CB -0.599 68.312 68.868 0.072 0.000 0.871 501 T HN 0.610 8.850 8.240 -0.000 0.000 0.454 502 G N 1.529 110.313 108.800 -0.027 0.000 2.442 502 G HA2 -0.166 3.797 3.960 0.004 0.000 0.219 502 G HA3 -0.166 3.797 3.960 0.004 0.000 0.219 502 G C 1.499 176.498 174.900 0.166 0.000 1.141 502 G CA 0.583 45.687 45.100 0.007 0.000 0.763 502 G HN 0.507 8.797 8.290 -0.000 0.000 0.554 503 I N 0.193 120.789 120.570 0.044 0.000 2.315 503 I HA -0.104 4.069 4.170 0.004 0.000 0.248 503 I C 2.698 178.837 176.117 0.037 0.000 1.117 503 I CA 0.499 61.744 61.300 -0.092 0.000 1.404 503 I CB -0.211 37.636 38.000 -0.255 0.000 1.071 503 I HN 0.136 8.346 8.210 -0.000 0.000 0.419 504 L N -0.064 121.170 121.223 0.018 0.000 1.994 504 L HA -0.257 4.086 4.340 0.004 0.000 0.208 504 L C 2.793 179.686 176.870 0.039 0.000 1.071 504 L CA 1.474 56.327 54.840 0.021 0.000 0.745 504 L CB -0.652 41.402 42.059 -0.008 0.000 0.892 504 L HN 0.391 8.621 8.230 -0.000 0.000 0.431 505 C N -0.435 118.867 119.300 0.003 0.000 2.413 505 C HA -0.174 4.289 4.460 0.004 0.000 0.276 505 C C 3.322 178.323 174.990 0.018 0.000 1.248 505 C CA 1.174 60.184 59.018 -0.014 0.000 1.742 505 C CB -1.008 26.682 27.740 -0.083 0.000 2.017 505 C HN 0.725 8.955 8.230 -0.000 0.000 0.481 506 S N -0.368 115.359 115.700 0.044 0.000 2.382 506 S HA -0.207 4.265 4.470 0.004 0.000 0.228 506 S C 1.619 176.219 174.600 0.001 0.000 1.027 506 S CA 1.588 59.813 58.200 0.041 0.000 0.991 506 S CB -0.796 62.483 63.200 0.133 0.000 0.823 506 S HN 0.714 9.024 8.310 -0.000 0.000 0.469 507 Y N 1.078 121.412 120.300 0.057 0.000 2.314 507 Y HA 0.407 4.959 4.550 0.004 0.000 0.294 507 Y C 1.041 176.943 175.900 0.005 0.000 1.119 507 Y CA 0.115 58.231 58.100 0.027 0.000 1.179 507 Y CB 0.163 38.600 38.460 -0.038 0.000 1.025 507 Y HN 0.209 8.489 8.280 -0.000 0.000 0.541 508 I N 1.726 122.383 120.570 0.145 0.000 2.241 508 I HA -0.048 4.125 4.170 0.004 0.000 0.294 508 I C 0.256 176.398 176.117 0.041 0.000 1.145 508 I CA -0.214 61.126 61.300 0.066 0.000 1.261 508 I CB 0.364 38.378 38.000 0.025 0.000 1.475 508 I HN 0.278 8.488 8.210 -0.000 0.000 0.533 509 D N 3.543 123.968 120.400 0.043 0.000 6.700 509 D HA -0.285 4.358 4.640 0.004 0.000 0.194 509 D C 1.013 177.320 176.300 0.012 0.000 1.841 509 D CA 1.661 55.677 54.000 0.027 0.000 0.872 509 D CB -0.072 40.743 40.800 0.024 0.000 0.784 509 D HN 0.480 8.850 8.370 -0.000 0.000 0.755 510 K N 1.491 121.894 120.400 0.005 0.000 2.228 510 K HA 0.043 4.365 4.320 0.004 0.000 0.284 510 K C -0.451 176.141 176.600 -0.014 0.000 1.088 510 K CA -0.249 56.035 56.287 -0.005 0.000 0.941 510 K CB 0.177 32.672 32.500 -0.009 0.000 1.158 510 K HN -0.079 8.171 8.250 -0.000 0.000 0.438 511 N N 3.952 122.644 118.700 -0.013 0.000 2.895 511 N HA 0.000 4.743 4.740 0.004 0.000 0.277 511 N C -0.448 175.042 175.510 -0.033 0.000 1.185 511 N CA 0.132 53.167 53.050 -0.025 0.000 1.106 511 N CB 0.615 39.094 38.487 -0.014 0.000 1.422 511 N HN 0.420 8.800 8.380 -0.000 0.000 0.521 512 K N 0.569 120.940 120.400 -0.048 0.000 2.577 512 K HA 0.211 4.533 4.320 0.004 0.000 0.210 512 K C 1.119 177.668 176.600 -0.086 0.000 1.048 512 K CA -0.138 56.120 56.287 -0.048 0.000 1.188 512 K CB 0.295 32.770 32.500 -0.042 0.000 0.910 512 K HN 0.228 8.478 8.250 -0.000 0.000 0.483 513 L N 1.336 122.486 121.223 -0.122 0.000 2.079 513 L HA -0.227 4.115 4.340 0.004 0.000 0.210 513 L C 1.654 178.462 176.870 -0.104 0.000 1.081 513 L CA 1.277 55.966 54.840 -0.252 0.000 0.752 513 L CB -0.576 41.360 42.059 -0.204 0.000 0.896 513 L HN 0.449 8.679 8.230 -0.000 0.000 0.433 514 N N -0.910 117.787 118.700 -0.004 0.000 2.520 514 N HA -0.097 4.645 4.740 0.004 0.000 0.185 514 N C 1.331 176.868 175.510 0.045 0.000 1.068 514 N CA 1.527 54.608 53.050 0.051 0.000 0.911 514 N CB -0.082 38.424 38.487 0.032 0.000 0.961 514 N HN 0.427 8.807 8.380 -0.000 0.000 0.446 515 T N 0.727 115.289 114.554 0.014 0.000 3.014 515 T HA 0.248 4.600 4.350 0.004 0.000 0.250 515 T C 2.100 176.822 174.700 0.038 0.000 1.060 515 T CA -0.283 61.830 62.100 0.020 0.000 1.040 515 T CB 0.409 69.277 68.868 0.000 0.000 0.971 515 T HN 0.115 8.355 8.240 -0.000 0.000 0.497 516 I N 2.365 122.951 120.570 0.027 0.000 2.118 516 I HA -0.252 3.921 4.170 0.004 0.000 0.241 516 I C 2.381 178.572 176.117 0.125 0.000 1.070 516 I CA 1.135 62.472 61.300 0.061 0.000 1.327 516 I CB -0.497 37.492 38.000 -0.018 0.000 1.034 516 I HN 0.182 8.392 8.210 -0.000 0.000 0.405 517 N N 0.915 119.714 118.700 0.164 0.000 2.205 517 N HA -0.190 4.553 4.740 0.004 0.000 0.186 517 N C 1.687 177.254 175.510 0.095 0.000 1.015 517 N CA 1.380 54.515 53.050 0.141 0.000 0.862 517 N CB -0.293 38.273 38.487 0.132 0.000 0.986 517 N HN 0.543 8.923 8.380 -0.000 0.000 0.429 518 E N 0.254 120.502 120.200 0.080 0.000 2.046 518 E HA -0.037 4.315 4.350 0.004 0.000 0.190 518 E C 1.951 178.591 176.600 0.067 0.000 0.982 518 E CA 0.657 57.093 56.400 0.060 0.000 0.800 518 E CB -0.062 29.665 29.700 0.045 0.000 0.756 518 E HN 0.042 8.402 8.360 -0.000 0.000 0.449 519 V N 1.539 121.502 119.914 0.082 0.000 2.594 519 V HA -0.208 3.915 4.120 0.004 0.000 0.253 519 V C 2.075 178.250 176.094 0.134 0.000 1.069 519 V CA 1.418 63.782 62.300 0.107 0.000 1.082 519 V CB -0.264 31.631 31.823 0.121 0.000 0.680 519 V HN 0.248 8.438 8.190 -0.000 0.000 0.469 520 L N -0.529 120.762 121.223 0.113 0.000 2.463 520 L HA 0.364 4.706 4.340 0.004 0.000 0.219 520 L C 1.503 178.420 176.870 0.078 0.000 1.088 520 L CA 0.808 55.697 54.840 0.082 0.000 0.849 520 L CB -0.046 42.039 42.059 0.044 0.000 1.012 520 L HN 0.495 8.725 8.230 -0.000 0.000 0.468 521 G N 1.903 110.747 108.800 0.073 0.000 2.248 521 G HA2 -0.216 3.746 3.960 0.004 0.000 0.252 521 G HA3 -0.216 3.746 3.960 0.004 0.000 0.252 521 G C -0.032 174.898 174.900 0.050 0.000 1.085 521 G CA 0.446 45.580 45.100 0.056 0.000 0.845 521 G HN 0.387 8.677 8.290 -0.000 0.000 0.494 522 I N 0.000 120.603 120.570 0.054 0.000 2.984 522 I HA 0.000 4.173 4.170 0.004 0.000 0.288 522 I CA 0.000 61.315 61.300 0.024 0.000 1.566 522 I CB 0.000 38.058 38.000 0.097 0.000 1.214 522 I HN 0.000 8.210 8.210 -0.000 0.000 0.494