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 2cji_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 16 I C 0.000 176.094 176.117 -0.038 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 17 V N 5.520 125.424 119.914 -0.017 0.000 2.432 17 V HA 0.778 4.895 4.120 -0.005 0.000 0.271 17 V C 1.042 177.131 176.094 -0.008 0.000 1.046 17 V CA 1.008 63.296 62.300 -0.020 0.000 0.945 17 V CB 0.551 32.385 31.823 0.019 0.000 0.992 17 V HN 1.173 9.363 8.190 -0.000 0.000 0.471 18 G N 4.037 112.826 108.800 -0.017 0.000 2.542 18 G HA2 0.312 4.269 3.960 -0.005 0.000 0.235 18 G HA3 0.312 4.269 3.960 -0.005 0.000 0.235 18 G C 0.604 175.495 174.900 -0.015 0.000 1.286 18 G CA -0.295 44.803 45.100 -0.004 0.000 0.904 18 G HN 2.230 10.520 8.290 -0.000 0.000 0.577 19 G N -1.324 107.471 108.800 -0.007 0.000 2.566 19 G HA2 0.190 4.147 3.960 -0.005 0.000 0.280 19 G HA3 0.190 4.147 3.960 -0.005 0.000 0.280 19 G C 0.029 174.916 174.900 -0.023 0.000 1.225 19 G CA 1.790 46.882 45.100 -0.014 0.000 0.966 19 G HN 1.876 10.166 8.290 -0.000 0.000 0.560 20 Q N -0.693 119.085 119.800 -0.035 0.000 2.565 20 Q HA 0.530 4.867 4.340 -0.005 0.000 0.294 20 Q C -0.958 175.003 176.000 -0.065 0.000 1.005 20 Q CA -0.914 54.864 55.803 -0.041 0.000 0.771 20 Q CB 1.853 30.572 28.738 -0.032 0.000 1.486 20 Q HN 0.667 8.937 8.270 -0.000 0.000 0.422 21 E N 0.466 120.626 120.200 -0.067 0.000 2.392 21 E HA 0.113 4.460 4.350 -0.005 0.000 0.264 21 E C -0.765 175.775 176.600 -0.101 0.000 1.024 21 E CA -0.170 56.176 56.400 -0.090 0.000 0.903 21 E CB 0.656 30.314 29.700 -0.070 0.000 0.963 21 E HN 0.365 8.725 8.360 -0.000 0.000 0.432 22 c N 4.804 123.320 118.600 -0.140 0.000 2.629 22 c HA 0.114 4.681 4.570 -0.005 0.000 0.410 22 c C 0.693 174.708 174.090 -0.124 0.000 1.339 22 c CA -0.674 55.566 56.329 -0.148 0.000 1.810 22 c CB -0.645 41.744 42.510 -0.203 0.000 2.549 22 c HN 0.523 8.753 8.230 -0.000 0.000 0.589 23 K N 1.697 122.033 120.400 -0.107 0.000 2.127 23 K HA 0.192 4.509 4.320 -0.005 0.000 0.240 23 K C -0.019 176.520 176.600 -0.103 0.000 1.024 23 K CA -0.506 55.729 56.287 -0.086 0.000 0.918 23 K CB 0.352 32.813 32.500 -0.065 0.000 1.108 23 K HN 0.622 8.872 8.250 -0.000 0.000 0.485 24 D N 0.184 120.536 120.400 -0.080 0.000 2.581 24 D HA 0.057 4.694 4.640 -0.005 0.000 0.238 24 D C 0.992 177.226 176.300 -0.110 0.000 1.145 24 D CA 1.886 55.836 54.000 -0.083 0.000 0.866 24 D CB -0.032 40.734 40.800 -0.056 0.000 1.151 24 D HN 0.668 9.038 8.370 -0.000 0.000 0.500 25 G N 3.615 112.327 108.800 -0.146 0.000 2.184 25 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.264 25 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.264 25 G C 0.969 175.700 174.900 -0.282 0.000 0.975 25 G CA 0.556 45.542 45.100 -0.189 0.000 0.642 25 G HN 0.601 8.891 8.290 -0.000 0.000 0.536 26 E N -1.105 118.923 120.200 -0.288 0.000 2.318 26 E HA 0.147 4.494 4.350 -0.005 0.000 0.193 26 E C 0.728 176.986 176.600 -0.570 0.000 0.998 26 E CA 0.948 57.144 56.400 -0.341 0.000 0.859 26 E CB 0.180 29.754 29.700 -0.210 0.000 0.812 26 E HN 0.521 8.881 8.360 -0.000 0.000 0.492 27 c N 1.523 119.733 118.600 -0.648 0.000 3.359 27 c HA 0.220 4.787 4.570 -0.005 0.000 0.194 27 c C -1.597 171.882 174.090 -1.019 0.000 1.659 27 c CA -1.040 54.746 56.329 -0.905 0.000 1.338 27 c CB 0.158 42.398 42.510 -0.450 0.000 2.109 27 c HN 0.270 8.500 8.230 -0.000 0.000 0.518 28 P HA -0.076 4.344 4.420 -0.000 0.000 0.226 28 P C 0.822 177.861 177.300 -0.434 0.000 1.153 28 P CA 1.212 63.906 63.100 -0.676 0.000 0.777 28 P CB -0.004 31.359 31.700 -0.562 0.000 0.794 29 W N -0.565 120.682 121.300 -0.088 0.000 3.256 29 W HA 0.389 5.045 4.660 -0.006 0.000 0.269 29 W C 0.627 177.140 176.519 -0.011 0.000 1.310 29 W CA -0.669 56.642 57.345 -0.057 0.000 1.673 29 W CB -1.549 27.873 29.460 -0.064 0.000 1.115 29 W HN -0.135 8.045 8.180 -0.000 0.000 0.686 30 Q N 2.529 122.339 119.800 0.016 0.000 2.289 30 Q HA 0.420 4.757 4.340 -0.005 0.000 0.273 30 Q C -0.298 175.766 176.000 0.108 0.000 1.029 30 Q CA 0.379 56.237 55.803 0.091 0.000 0.896 30 Q CB 0.835 29.581 28.738 0.015 0.000 1.182 30 Q HN 0.264 8.534 8.270 -0.000 0.000 0.385 31 A N 3.944 126.837 122.820 0.121 0.000 2.356 31 A HA 0.755 5.072 4.320 -0.005 0.000 0.323 31 A C -1.748 175.880 177.584 0.073 0.000 1.119 31 A CA -0.752 51.341 52.037 0.094 0.000 0.790 31 A CB 1.275 20.325 19.000 0.084 0.000 1.273 31 A HN 0.679 8.829 8.150 -0.000 0.000 0.452 32 L N 1.731 122.969 121.223 0.024 0.000 2.356 32 L HA 0.566 4.903 4.340 -0.005 0.000 0.277 32 L C -1.089 175.696 176.870 -0.142 0.000 0.996 32 L CA -0.295 54.505 54.840 -0.066 0.000 0.822 32 L CB 1.339 43.315 42.059 -0.139 0.000 1.256 32 L HN 0.618 8.848 8.230 -0.000 0.000 0.413 33 L N 6.459 127.490 121.223 -0.320 0.000 2.319 33 L HA 0.461 4.798 4.340 -0.005 0.000 0.280 33 L C -0.013 176.567 176.870 -0.485 0.000 1.099 33 L CA -0.403 54.170 54.840 -0.444 0.000 0.828 33 L CB 0.638 42.156 42.059 -0.902 0.000 1.150 33 L HN 0.613 8.843 8.230 -0.000 0.000 0.442 34 I N 0.264 120.812 120.570 -0.037 0.000 2.474 34 I HA 0.497 4.664 4.170 -0.005 0.000 0.294 34 I C -0.240 176.124 176.117 0.413 0.000 1.005 34 I CA -0.948 60.433 61.300 0.135 0.000 1.113 34 I CB 1.746 39.782 38.000 0.061 0.000 1.289 34 I HN 0.557 8.767 8.210 -0.000 0.000 0.436 35 N N 2.910 121.869 118.700 0.433 0.000 2.364 35 N HA 0.076 4.813 4.740 -0.005 0.000 0.264 35 N C 0.683 176.287 175.510 0.156 0.000 1.263 35 N CA -0.306 52.917 53.050 0.287 0.000 0.959 35 N CB 0.183 38.751 38.487 0.135 0.000 1.204 35 N HN 0.575 8.955 8.380 -0.000 0.000 0.550 36 E N -1.718 118.539 120.200 0.095 0.000 2.147 36 E HA -0.212 4.135 4.350 -0.005 0.000 0.199 36 E C 1.623 178.249 176.600 0.044 0.000 1.005 36 E CA 2.140 58.573 56.400 0.056 0.000 0.810 36 E CB -1.355 28.363 29.700 0.031 0.000 0.736 36 E HN 0.852 9.212 8.360 -0.000 0.000 0.460 37 E N -0.025 120.203 120.200 0.046 0.000 2.445 37 E HA 0.095 4.442 4.350 -0.005 0.000 0.189 37 E C 0.641 177.262 176.600 0.035 0.000 1.069 37 E CA 0.456 56.876 56.400 0.034 0.000 0.871 37 E CB -1.361 28.356 29.700 0.029 0.000 0.991 37 E HN 0.677 9.037 8.360 -0.000 0.000 0.481 38 N N -1.362 117.367 118.700 0.048 0.000 2.754 38 N HA -0.148 4.589 4.740 -0.005 0.000 0.248 38 N C 0.069 175.592 175.510 0.022 0.000 1.093 38 N CA 0.443 53.512 53.050 0.032 0.000 0.699 38 N CB -1.381 37.110 38.487 0.006 0.000 1.016 38 N HN 0.794 9.174 8.380 -0.000 0.000 0.552 39 E N 0.656 120.892 120.200 0.060 0.000 2.171 39 E HA 0.638 4.985 4.350 -0.005 0.000 0.271 39 E C 0.538 177.194 176.600 0.093 0.000 0.916 39 E CA -0.218 56.214 56.400 0.053 0.000 0.774 39 E CB 1.220 30.961 29.700 0.069 0.000 1.128 39 E HN 0.417 8.777 8.360 -0.000 0.000 0.403 40 G N 0.261 109.059 108.800 -0.003 0.000 2.398 40 G HA2 0.428 4.385 3.960 -0.005 0.000 0.246 40 G HA3 0.428 4.385 3.960 -0.005 0.000 0.246 40 G C 0.294 175.232 174.900 0.063 0.000 1.289 40 G CA 0.360 45.423 45.100 -0.061 0.000 0.869 40 G HN 1.165 9.455 8.290 -0.000 0.000 0.543 41 F N -0.978 118.955 119.950 -0.028 0.000 2.817 41 F HA 0.596 5.120 4.527 -0.004 0.000 0.333 41 F C 0.158 175.939 175.800 -0.031 0.000 1.085 41 F CA -1.397 56.591 58.000 -0.020 0.000 1.170 41 F CB 0.061 39.043 39.000 -0.030 0.000 1.066 41 F HN 0.514 8.814 8.300 -0.000 0.000 0.564 42 c N 0.393 118.676 118.600 -0.529 0.000 3.303 42 c HA 0.734 5.301 4.570 -0.005 0.000 0.340 42 c C 0.542 174.447 174.090 -0.309 0.000 1.274 42 c CA -0.564 55.549 56.329 -0.360 0.000 1.234 42 c CB 1.161 43.422 42.510 -0.415 0.000 1.532 42 c HN 0.713 8.943 8.230 -0.000 0.000 0.483 43 G N 0.070 108.783 108.800 -0.146 0.000 2.613 43 G HA2 0.842 4.799 3.960 -0.005 0.000 0.303 43 G HA3 0.842 4.799 3.960 -0.005 0.000 0.303 43 G C -0.330 174.536 174.900 -0.057 0.000 1.312 43 G CA 0.150 45.218 45.100 -0.054 0.000 1.036 43 G HN 1.417 9.707 8.290 -0.000 0.000 0.513 44 G N -2.077 106.734 108.800 0.019 0.000 2.623 44 G HA2 0.555 4.512 3.960 -0.005 0.000 0.290 44 G HA3 0.555 4.512 3.960 -0.005 0.000 0.290 44 G C -1.340 173.628 174.900 0.114 0.000 1.437 44 G CA -0.391 44.739 45.100 0.050 0.000 0.798 44 G HN 0.668 8.958 8.290 -0.000 0.000 0.488 45 T N 1.129 115.764 114.554 0.135 0.000 2.812 45 T HA 0.458 4.805 4.350 -0.005 0.000 0.282 45 T C 0.261 175.063 174.700 0.170 0.000 0.990 45 T CA -0.244 61.961 62.100 0.174 0.000 0.960 45 T CB 1.266 70.228 68.868 0.156 0.000 0.948 45 T HN 0.423 8.663 8.240 -0.000 0.000 0.438 46 I N 3.993 124.678 120.570 0.191 0.000 2.505 46 I HA 0.091 4.258 4.170 -0.005 0.000 0.287 46 I C 0.985 177.200 176.117 0.163 0.000 1.104 46 I CA 0.075 61.480 61.300 0.176 0.000 1.387 46 I CB 0.591 38.693 38.000 0.170 0.000 1.404 46 I HN 0.606 8.816 8.210 -0.000 0.000 0.528 47 L N 5.234 126.567 121.223 0.182 0.000 2.515 47 L HA 0.152 4.489 4.340 -0.005 0.000 0.223 47 L C 0.740 177.728 176.870 0.196 0.000 1.079 47 L CA 0.266 55.206 54.840 0.168 0.000 0.857 47 L CB 0.078 42.246 42.059 0.181 0.000 1.050 47 L HN 0.836 9.066 8.230 -0.000 0.000 0.476 48 S N -2.075 113.789 115.700 0.273 0.000 2.660 48 S HA 0.039 4.506 4.470 -0.005 0.000 0.264 48 S C 0.330 175.143 174.600 0.356 0.000 1.131 48 S CA -0.275 58.138 58.200 0.354 0.000 0.846 48 S CB 0.781 64.184 63.200 0.339 0.000 1.151 48 S HN 0.246 8.556 8.310 -0.000 0.000 0.486 49 E N 0.151 120.475 120.200 0.206 0.000 2.204 49 E HA -0.064 4.283 4.350 -0.005 0.000 0.195 49 E C 0.676 177.008 176.600 -0.446 0.000 0.990 49 E CA 1.237 57.471 56.400 -0.277 0.000 0.821 49 E CB -0.456 28.884 29.700 -0.600 0.000 0.750 49 E HN 0.566 8.926 8.360 -0.000 0.000 0.477 50 F N -0.558 119.349 119.950 -0.072 0.000 2.717 50 F HA 0.271 4.795 4.527 -0.005 0.000 0.297 50 F C 0.055 175.582 175.800 -0.456 0.000 1.113 50 F CA -0.160 57.660 58.000 -0.300 0.000 1.319 50 F CB 0.517 39.257 39.000 -0.434 0.000 1.097 50 F HN -0.135 8.165 8.300 -0.000 0.000 0.595 51 Y N 0.686 121.094 120.300 0.181 0.000 2.393 51 Y HA 0.532 5.079 4.550 -0.006 0.000 0.341 51 Y C -0.120 175.848 175.900 0.113 0.000 0.988 51 Y CA -1.508 56.673 58.100 0.136 0.000 1.078 51 Y CB 1.296 39.830 38.460 0.124 0.000 1.203 51 Y HN -0.335 7.945 8.280 -0.000 0.000 0.453 52 I N 4.507 125.236 120.570 0.263 0.000 2.404 52 I HA 0.254 4.421 4.170 -0.005 0.000 0.293 52 I C -0.733 175.506 176.117 0.203 0.000 0.992 52 I CA -0.950 60.467 61.300 0.196 0.000 1.149 52 I CB 1.553 39.641 38.000 0.145 0.000 1.315 52 I HN 0.436 8.646 8.210 -0.000 0.000 0.446 53 L N 5.947 127.274 121.223 0.174 0.000 2.292 53 L HA 0.626 4.963 4.340 -0.005 0.000 0.284 53 L C 0.119 177.055 176.870 0.110 0.000 1.065 53 L CA 0.823 55.760 54.840 0.161 0.000 0.806 53 L CB 1.348 43.506 42.059 0.165 0.000 1.175 53 L HN 0.806 9.036 8.230 -0.000 0.000 0.431 54 T N 3.013 117.613 114.554 0.076 0.000 2.647 54 T HA 0.824 5.171 4.350 -0.005 0.000 0.295 54 T C -1.397 173.266 174.700 -0.062 0.000 1.126 54 T CA -0.070 62.026 62.100 -0.005 0.000 1.040 54 T CB 1.203 70.039 68.868 -0.054 0.000 1.472 54 T HN 0.805 9.045 8.240 -0.000 0.000 0.500 55 A N 0.488 123.208 122.820 -0.166 0.000 2.301 55 A HA 0.748 5.065 4.320 -0.005 0.000 0.312 55 A C 1.396 178.760 177.584 -0.366 0.000 1.182 55 A CA 0.203 52.088 52.037 -0.253 0.000 0.826 55 A CB 0.549 19.349 19.000 -0.334 0.000 1.134 55 A HN 1.141 9.291 8.150 -0.000 0.000 0.501 56 A N 1.371 123.931 122.820 -0.434 0.000 1.908 56 A HA -0.215 4.102 4.320 -0.005 0.000 0.218 56 A C 1.866 179.040 177.584 -0.683 0.000 1.181 56 A CA 2.017 53.677 52.037 -0.629 0.000 0.627 56 A CB -1.179 17.228 19.000 -0.988 0.000 0.818 56 A HN 1.148 9.298 8.150 -0.000 0.000 0.445 57 H N -1.483 117.131 119.070 -0.759 0.000 2.489 57 H HA -0.130 4.423 4.556 -0.005 0.000 0.293 57 H C 1.823 177.124 175.328 -0.044 0.000 1.066 57 H CA 1.531 57.349 56.048 -0.384 0.000 1.305 57 H CB -0.717 28.666 29.762 -0.632 0.000 1.386 57 H HN 0.432 8.712 8.280 -0.000 0.000 0.551 58 c N 1.266 119.589 118.600 -0.462 0.000 2.448 58 c HA 0.044 4.611 4.570 -0.005 0.000 0.280 58 c C 2.628 176.661 174.090 -0.095 0.000 1.398 58 c CA 0.122 56.310 56.329 -0.233 0.000 1.774 58 c CB -0.925 41.403 42.510 -0.303 0.000 1.888 58 c HN 0.513 8.743 8.230 -0.000 0.000 0.519 59 L N -0.876 120.224 121.223 -0.204 0.000 2.675 59 L HA 0.022 4.359 4.340 -0.005 0.000 0.239 59 L C -0.125 176.482 176.870 -0.439 0.000 1.151 59 L CA 0.660 55.323 54.840 -0.295 0.000 0.905 59 L CB -0.616 41.228 42.059 -0.358 0.000 1.057 59 L HN 0.430 8.660 8.230 -0.000 0.000 0.435 60 Y N 0.216 120.504 120.300 -0.020 0.000 2.553 60 Y HA 0.503 5.053 4.550 0.001 0.000 0.369 60 Y C 1.033 176.909 175.900 -0.039 0.000 0.964 60 Y CA -1.016 57.089 58.100 0.009 0.000 1.156 60 Y CB 0.092 38.590 38.460 0.062 0.000 1.218 60 Y HN 0.066 8.346 8.280 -0.000 0.000 0.630 61 A N 0.797 123.381 122.820 -0.394 0.000 2.642 61 A HA 0.167 4.484 4.320 -0.005 0.000 0.228 61 A C 1.554 179.102 177.584 -0.059 0.000 1.045 61 A CA 1.190 53.027 52.037 -0.334 0.000 0.760 61 A CB 0.152 18.754 19.000 -0.664 0.000 0.958 61 A HN 0.752 8.902 8.150 -0.000 0.000 0.505 62 K N 1.346 121.738 120.400 -0.013 0.000 2.005 62 K HA 0.378 4.695 4.320 -0.005 0.000 0.206 62 K C 1.380 178.023 176.600 0.070 0.000 1.044 62 K CA 2.201 58.507 56.287 0.031 0.000 0.942 62 K CB -0.788 31.712 32.500 -0.000 0.000 0.727 62 K HN 1.811 10.061 8.250 -0.000 0.000 0.439 63 R N 0.298 120.839 120.500 0.068 0.000 2.494 63 R HA 0.719 5.056 4.340 -0.005 0.000 0.305 63 R C -0.427 175.976 176.300 0.171 0.000 0.959 63 R CA -0.423 55.703 56.100 0.044 0.000 0.864 63 R CB -0.202 30.099 30.300 0.002 0.000 1.159 63 R HN 0.968 9.238 8.270 -0.000 0.000 0.446 64 F N -0.780 119.214 119.950 0.073 0.000 2.662 64 F HA 0.806 5.329 4.527 -0.006 0.000 0.312 64 F C -0.530 175.332 175.800 0.103 0.000 1.113 64 F CA -1.290 56.800 58.000 0.151 0.000 0.951 64 F CB 1.892 41.098 39.000 0.343 0.000 1.344 64 F HN 0.496 8.796 8.300 -0.000 0.000 0.462 65 K N 0.992 121.574 120.400 0.304 0.000 2.378 65 K HA 0.795 5.112 4.320 -0.005 0.000 0.244 65 K C -1.780 174.971 176.600 0.252 0.000 1.039 65 K CA -1.338 55.048 56.287 0.166 0.000 0.863 65 K CB 2.864 35.415 32.500 0.085 0.000 1.326 65 K HN 0.507 8.757 8.250 -0.000 0.000 0.460 66 V N 1.596 121.617 119.914 0.178 0.000 2.417 66 V HA 0.405 4.522 4.120 -0.005 0.000 0.291 66 V C -0.431 175.737 176.094 0.122 0.000 1.024 66 V CA -0.779 61.610 62.300 0.148 0.000 0.861 66 V CB 1.376 33.291 31.823 0.153 0.000 0.985 66 V HN 0.601 8.791 8.190 -0.000 0.000 0.436 67 R N 3.341 123.880 120.500 0.065 0.000 2.460 67 R HA 0.816 5.153 4.340 -0.005 0.000 0.303 67 R C -0.827 175.511 176.300 0.064 0.000 0.968 67 R CA -0.398 55.735 56.100 0.054 0.000 0.889 67 R CB 1.862 32.152 30.300 -0.016 0.000 1.123 67 R HN 0.699 8.969 8.270 -0.000 0.000 0.455 68 V N 0.525 120.495 119.914 0.094 0.000 3.126 68 V HA 0.811 4.928 4.120 -0.005 0.000 0.314 68 V C 0.518 176.653 176.094 0.069 0.000 1.138 68 V CA -0.084 62.268 62.300 0.088 0.000 1.034 68 V CB 1.577 33.461 31.823 0.102 0.000 1.075 68 V HN 0.938 9.128 8.190 -0.000 0.000 0.442 69 G N 0.901 109.733 108.800 0.052 0.000 2.179 69 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.257 69 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.257 69 G C -0.290 174.633 174.900 0.038 0.000 1.010 69 G CA 0.663 45.782 45.100 0.031 0.000 0.736 69 G HN 1.267 9.557 8.290 -0.000 0.000 0.513 70 D N -1.222 119.223 120.400 0.076 0.000 2.278 70 D HA 0.652 5.289 4.640 -0.005 0.000 0.245 70 D C 1.329 177.783 176.300 0.257 0.000 1.052 70 D CA -0.905 53.160 54.000 0.108 0.000 0.834 70 D CB 0.783 41.598 40.800 0.025 0.000 1.194 70 D HN 0.168 8.538 8.370 -0.000 0.000 0.481 71 R N 1.926 122.544 120.500 0.197 0.000 2.435 71 R HA 0.192 4.529 4.340 -0.005 0.000 0.221 71 R C -0.010 176.439 176.300 0.248 0.000 0.885 71 R CA -0.267 55.948 56.100 0.192 0.000 1.018 71 R CB 0.505 30.821 30.300 0.025 0.000 1.259 71 R HN 0.190 8.460 8.270 -0.000 0.000 0.597 72 N N 0.850 119.666 118.700 0.193 0.000 2.576 72 N HA 0.007 4.744 4.740 -0.005 0.000 0.269 72 N C 0.163 175.725 175.510 0.088 0.000 1.058 72 N CA -0.130 53.008 53.050 0.146 0.000 0.860 72 N CB 1.690 40.218 38.487 0.069 0.000 1.249 72 N HN 0.005 8.385 8.380 -0.000 0.000 0.525 73 T N -0.492 114.104 114.554 0.071 0.000 3.155 73 T HA 0.062 4.409 4.350 -0.005 0.000 0.264 73 T C 0.663 175.352 174.700 -0.017 0.000 1.160 73 T CA 0.876 62.948 62.100 -0.046 0.000 1.075 73 T CB -0.045 68.739 68.868 -0.139 0.000 0.921 73 T HN 0.532 8.772 8.240 -0.000 0.000 0.533 74 E N 0.083 120.290 120.200 0.012 0.000 2.498 74 E HA 0.205 4.552 4.350 -0.005 0.000 0.203 74 E C 0.258 176.862 176.600 0.006 0.000 1.013 74 E CA -0.019 56.387 56.400 0.009 0.000 0.927 74 E CB 0.517 30.228 29.700 0.018 0.000 1.012 74 E HN 0.639 8.999 8.360 -0.000 0.000 0.482 75 Q N -0.591 119.212 119.800 0.006 0.000 2.462 75 Q HA 0.348 4.685 4.340 -0.005 0.000 0.285 75 Q C -0.963 175.037 176.000 0.000 0.000 1.035 75 Q CA -0.384 55.422 55.803 0.004 0.000 0.799 75 Q CB 1.897 30.640 28.738 0.007 0.000 1.452 75 Q HN 0.086 8.356 8.270 -0.000 0.000 0.404 76 E N 0.267 120.466 120.200 -0.003 0.000 2.044 76 E HA 0.406 4.753 4.350 -0.005 0.000 0.282 76 E C 0.483 177.081 176.600 -0.002 0.000 1.031 76 E CA 0.351 56.748 56.400 -0.005 0.000 0.824 76 E CB 0.452 30.147 29.700 -0.008 0.000 1.076 76 E HN 0.699 9.059 8.360 -0.000 0.000 0.395 77 E N 0.842 121.042 120.200 -0.000 0.000 2.385 77 E HA 0.342 4.689 4.350 -0.005 0.000 0.194 77 E C 1.754 178.353 176.600 -0.003 0.000 1.013 77 E CA 1.184 57.584 56.400 -0.000 0.000 0.866 77 E CB -0.161 29.541 29.700 0.004 0.000 0.832 77 E HN 1.999 10.359 8.360 -0.000 0.000 0.500 78 G N -1.534 107.264 108.800 -0.004 0.000 2.176 78 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.232 78 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.232 78 G C 1.363 176.261 174.900 -0.003 0.000 0.986 78 G CA 0.561 45.658 45.100 -0.005 0.000 0.643 78 G HN 1.365 9.655 8.290 -0.000 0.000 0.522 79 G N -0.160 108.641 108.800 0.000 0.000 3.020 79 G HA2 0.457 4.413 3.960 -0.005 0.000 0.217 79 G HA3 0.457 4.413 3.960 -0.005 0.000 0.217 79 G C 0.416 175.324 174.900 0.014 0.000 1.144 79 G CA 0.600 45.704 45.100 0.006 0.000 0.760 79 G HN 0.524 8.814 8.290 -0.000 0.000 0.548 80 E N 0.446 120.651 120.200 0.008 0.000 2.398 80 E HA 0.523 4.870 4.350 -0.005 0.000 0.263 80 E C 0.093 176.697 176.600 0.007 0.000 1.046 80 E CA 0.465 56.871 56.400 0.009 0.000 0.908 80 E CB 1.252 30.948 29.700 -0.006 0.000 0.963 80 E HN 0.260 8.620 8.360 -0.000 0.000 0.431 81 A N 2.064 124.899 122.820 0.025 0.000 2.459 81 A HA 0.526 4.843 4.320 -0.005 0.000 0.296 81 A C -1.209 176.375 177.584 0.000 0.000 1.039 81 A CA -0.752 51.282 52.037 -0.005 0.000 0.698 81 A CB 1.243 20.272 19.000 0.048 0.000 1.261 81 A HN 0.336 8.486 8.150 -0.000 0.000 0.405 82 V N 3.694 123.544 119.914 -0.107 0.000 2.472 82 V HA 0.495 4.612 4.120 -0.005 0.000 0.290 82 V C -0.321 175.622 176.094 -0.252 0.000 1.037 82 V CA -0.411 61.845 62.300 -0.074 0.000 0.908 82 V CB 1.431 33.221 31.823 -0.055 0.000 0.985 82 V HN 0.895 9.085 8.190 -0.000 0.000 0.454 83 H N 2.560 121.628 119.070 -0.004 0.000 2.600 83 H HA 0.456 5.009 4.556 -0.005 0.000 0.357 83 H C -0.709 174.613 175.328 -0.010 0.000 1.106 83 H CA -0.631 55.411 56.048 -0.010 0.000 1.193 83 H CB 2.364 32.121 29.762 -0.009 0.000 1.594 83 H HN 0.666 8.946 8.280 -0.000 0.000 0.526 84 E N 1.590 121.830 120.200 0.067 0.000 2.313 84 E HA 0.255 4.602 4.350 -0.005 0.000 0.272 84 E C -0.393 176.209 176.600 0.003 0.000 1.038 84 E CA -0.757 55.647 56.400 0.006 0.000 0.863 84 E CB 1.975 31.661 29.700 -0.024 0.000 1.060 84 E HN 0.159 8.519 8.360 -0.000 0.000 0.402 85 V N 2.725 122.591 119.914 -0.081 0.000 2.432 85 V HA 0.006 4.123 4.120 -0.005 0.000 0.275 85 V C 1.181 177.222 176.094 -0.089 0.000 1.043 85 V CA 0.103 62.347 62.300 -0.094 0.000 0.925 85 V CB 1.176 32.867 31.823 -0.220 0.000 0.985 85 V HN 0.821 9.011 8.190 -0.000 0.000 0.466 86 E N 4.184 124.351 120.200 -0.054 0.000 2.140 86 E HA 0.055 4.402 4.350 -0.005 0.000 0.191 86 E C -0.099 176.469 176.600 -0.053 0.000 0.973 86 E CA 0.720 57.087 56.400 -0.055 0.000 0.829 86 E CB 0.664 30.331 29.700 -0.055 0.000 0.781 86 E HN 0.562 8.922 8.360 -0.000 0.000 0.466 87 V N 1.318 121.210 119.914 -0.037 0.000 2.851 87 V HA 0.299 4.416 4.120 -0.005 0.000 0.307 87 V C -0.709 175.403 176.094 0.029 0.000 1.129 87 V CA -1.056 61.239 62.300 -0.009 0.000 0.932 87 V CB 1.902 33.729 31.823 0.007 0.000 1.024 87 V HN -0.115 8.075 8.190 -0.000 0.000 0.426 88 V N 5.342 125.278 119.914 0.036 0.000 2.370 88 V HA 0.499 4.616 4.120 -0.005 0.000 0.279 88 V C -0.179 175.967 176.094 0.086 0.000 1.029 88 V CA -0.226 62.124 62.300 0.082 0.000 0.870 88 V CB 1.420 33.293 31.823 0.083 0.000 0.984 88 V HN 0.726 8.916 8.190 -0.000 0.000 0.451 89 I N 5.258 125.902 120.570 0.124 0.000 2.388 89 I HA 0.412 4.579 4.170 -0.005 0.000 0.281 89 I C 0.145 176.416 176.117 0.257 0.000 1.046 89 I CA -0.290 61.093 61.300 0.138 0.000 1.187 89 I CB 0.853 38.887 38.000 0.056 0.000 1.351 89 I HN 0.513 8.723 8.210 -0.000 0.000 0.472 90 K N 4.696 125.221 120.400 0.209 0.000 2.130 90 K HA 0.262 4.579 4.320 -0.005 0.000 0.268 90 K C 0.035 176.797 176.600 0.271 0.000 0.983 90 K CA -0.654 55.745 56.287 0.186 0.000 0.893 90 K CB 0.914 33.460 32.500 0.077 0.000 1.066 90 K HN 0.450 8.700 8.250 -0.000 0.000 0.450 91 H N 3.292 122.394 119.070 0.053 0.000 2.886 91 H HA -0.045 4.507 4.556 -0.006 0.000 0.329 91 H C 0.629 175.995 175.328 0.064 0.000 1.044 91 H CA 0.594 56.598 56.048 -0.074 0.000 1.456 91 H CB 0.956 30.417 29.762 -0.503 0.000 1.464 91 H HN 0.741 9.021 8.280 -0.000 0.000 0.573 92 N N 4.350 123.064 118.700 0.023 0.000 2.459 92 N HA -0.122 4.615 4.740 -0.005 0.000 0.181 92 N C 0.928 176.505 175.510 0.112 0.000 1.046 92 N CA 0.846 53.952 53.050 0.093 0.000 0.904 92 N CB -0.090 38.417 38.487 0.033 0.000 0.964 92 N HN 0.526 8.906 8.380 -0.000 0.000 0.444 93 R N -0.993 119.605 120.500 0.163 0.000 2.359 93 R HA 0.167 4.504 4.340 -0.005 0.000 0.231 93 R C -0.271 175.971 176.300 -0.096 0.000 0.913 93 R CA -0.531 55.438 56.100 -0.218 0.000 1.075 93 R CB -0.230 29.514 30.300 -0.928 0.000 1.087 93 R HN 0.169 8.439 8.270 -0.000 0.000 0.515 94 F N 1.503 121.477 119.950 0.039 0.000 2.602 94 F HA 0.027 4.553 4.527 -0.002 0.000 0.367 94 F C 0.244 176.105 175.800 0.103 0.000 1.126 94 F CA 0.602 58.674 58.000 0.120 0.000 1.321 94 F CB 0.858 39.927 39.000 0.114 0.000 1.094 94 F HN -0.259 8.041 8.300 -0.000 0.000 0.594 95 T N 4.532 118.509 114.554 -0.961 0.000 2.971 95 T HA 0.475 4.822 4.350 -0.005 0.000 0.304 95 T C 0.443 174.529 174.700 -1.024 0.000 1.038 95 T CA -0.121 61.490 62.100 -0.815 0.000 1.007 95 T CB 1.417 70.114 68.868 -0.286 0.000 1.055 95 T HN 0.912 9.152 8.240 -0.000 0.000 0.451 96 K N 1.601 121.588 120.400 -0.687 0.000 2.362 96 K HA -0.017 4.300 4.320 -0.005 0.000 0.200 96 K C 1.994 178.519 176.600 -0.126 0.000 1.046 96 K CA 1.927 58.062 56.287 -0.255 0.000 0.952 96 K CB -0.899 31.517 32.500 -0.140 0.000 0.753 96 K HN 0.855 9.105 8.250 -0.000 0.000 0.466 97 E N -0.108 119.984 120.200 -0.180 0.000 2.152 97 E HA -0.132 4.215 4.350 -0.005 0.000 0.192 97 E C 2.044 178.528 176.600 -0.194 0.000 0.983 97 E CA 1.593 57.900 56.400 -0.156 0.000 0.818 97 E CB -0.884 28.751 29.700 -0.108 0.000 0.758 97 E HN 0.874 9.234 8.360 -0.000 0.000 0.467 98 T N -5.602 108.854 114.554 -0.164 0.000 2.975 98 T HA 0.153 4.500 4.350 -0.005 0.000 0.261 98 T C 0.262 174.889 174.700 -0.122 0.000 0.984 98 T CA 0.153 62.153 62.100 -0.168 0.000 0.911 98 T CB -0.090 68.750 68.868 -0.047 0.000 1.127 98 T HN 0.168 8.408 8.240 -0.000 0.000 0.514 99 Y N 1.186 121.338 120.300 -0.246 0.000 4.272 99 Y HA -0.113 4.432 4.550 -0.008 0.000 0.232 99 Y C 0.278 176.260 175.900 0.137 0.000 1.149 99 Y CA -0.120 57.965 58.100 -0.024 0.000 1.961 99 Y CB -2.563 35.871 38.460 -0.042 0.000 1.611 99 Y HN 0.458 8.738 8.280 -0.000 0.000 0.682 100 D N -0.355 120.155 120.400 0.183 0.000 2.362 100 D HA 0.295 4.932 4.640 -0.005 0.000 0.242 100 D C 0.546 177.037 176.300 0.318 0.000 1.132 100 D CA 0.298 54.401 54.000 0.172 0.000 0.907 100 D CB 0.111 41.004 40.800 0.154 0.000 1.195 100 D HN 0.056 8.426 8.370 -0.000 0.000 0.429 101 F N 0.287 120.313 119.950 0.126 0.000 3.027 101 F HA -0.232 4.291 4.527 -0.006 0.000 0.276 101 F C 0.462 176.254 175.800 -0.013 0.000 0.967 101 F CA 0.330 58.266 58.000 -0.107 0.000 0.929 101 F CB -1.379 37.419 39.000 -0.337 0.000 0.873 101 F HN 0.315 8.615 8.300 -0.000 0.000 0.787 102 D N 2.231 122.732 120.400 0.168 0.000 2.558 102 D HA 0.466 5.103 4.640 -0.005 0.000 0.221 102 D C -0.054 176.160 176.300 -0.144 0.000 1.143 102 D CA 0.299 54.357 54.000 0.096 0.000 1.010 102 D CB 0.044 40.977 40.800 0.222 0.000 1.068 102 D HN 0.466 8.836 8.370 -0.000 0.000 0.511 103 I N 0.775 121.171 120.570 -0.290 0.000 2.743 103 I HA 0.618 4.785 4.170 -0.005 0.000 0.292 103 I C -1.985 174.001 176.117 -0.219 0.000 1.343 103 I CA -0.508 60.605 61.300 -0.312 0.000 1.038 103 I CB 1.608 39.253 38.000 -0.591 0.000 1.311 103 I HN 0.224 8.434 8.210 -0.000 0.000 0.426 104 A N 6.109 128.918 122.820 -0.019 0.000 2.539 104 A HA 0.866 5.183 4.320 -0.005 0.000 0.296 104 A C -1.957 175.783 177.584 0.260 0.000 1.073 104 A CA -0.545 51.590 52.037 0.162 0.000 0.700 104 A CB 2.151 21.174 19.000 0.039 0.000 1.296 104 A HN 0.454 8.604 8.150 -0.000 0.000 0.405 105 V N 1.711 121.815 119.914 0.318 0.000 2.656 105 V HA 0.509 4.626 4.120 -0.005 0.000 0.307 105 V C -0.781 175.456 176.094 0.238 0.000 1.051 105 V CA -0.367 62.086 62.300 0.255 0.000 0.893 105 V CB 1.600 33.527 31.823 0.172 0.000 0.999 105 V HN 0.734 8.924 8.190 -0.000 0.000 0.426 106 L N 4.904 126.280 121.223 0.254 0.000 2.313 106 L HA 0.656 4.993 4.340 -0.005 0.000 0.283 106 L C 0.032 177.008 176.870 0.176 0.000 1.013 106 L CA -0.522 54.442 54.840 0.206 0.000 0.816 106 L CB 1.519 43.696 42.059 0.196 0.000 1.236 106 L HN 0.535 8.765 8.230 -0.000 0.000 0.419 107 R N 3.436 123.969 120.500 0.055 0.000 2.265 107 R HA 0.606 4.943 4.340 -0.005 0.000 0.319 107 R C -0.974 175.260 176.300 -0.110 0.000 1.006 107 R CA -0.582 55.378 56.100 -0.233 0.000 0.880 107 R CB 0.926 31.064 30.300 -0.270 0.000 1.077 107 R HN 0.606 8.876 8.270 -0.000 0.000 0.454 108 L N 4.573 125.754 121.223 -0.070 0.000 2.399 108 L HA 0.261 4.598 4.340 -0.005 0.000 0.266 108 L C 1.443 178.380 176.870 0.111 0.000 1.114 108 L CA -0.440 54.423 54.840 0.039 0.000 0.804 108 L CB 1.240 43.313 42.059 0.024 0.000 1.146 108 L HN 0.673 8.903 8.230 -0.000 0.000 0.451 109 K N 0.079 120.533 120.400 0.089 0.000 2.057 109 K HA -0.068 4.249 4.320 -0.005 0.000 0.207 109 K C 0.567 177.275 176.600 0.180 0.000 1.049 109 K CA 1.411 57.749 56.287 0.086 0.000 0.931 109 K CB -0.094 32.428 32.500 0.037 0.000 0.714 109 K HN 0.814 9.064 8.250 -0.000 0.000 0.440 110 T N -0.182 114.494 114.554 0.205 0.000 2.887 110 T HA 0.375 4.722 4.350 -0.005 0.000 0.288 110 T C -2.877 171.833 174.700 0.016 0.000 1.021 110 T CA -2.510 59.697 62.100 0.178 0.000 1.000 110 T CB 2.284 71.216 68.868 0.105 0.000 1.034 110 T HN -0.185 8.055 8.240 -0.000 0.000 0.467 111 P HA 0.377 4.797 4.420 -0.000 0.000 0.275 111 P C -0.402 176.640 177.300 -0.430 0.000 1.228 111 P CA -0.625 61.978 63.100 -0.828 0.000 0.786 111 P CB 0.658 31.695 31.700 -1.106 0.000 0.927 112 I N 1.824 122.046 120.570 -0.580 0.000 2.471 112 I HA 0.056 4.223 4.170 -0.005 0.000 0.286 112 I C 0.779 176.597 176.117 -0.497 0.000 1.079 112 I CA 0.414 61.453 61.300 -0.434 0.000 1.398 112 I CB 0.221 38.013 38.000 -0.347 0.000 1.403 112 I HN 0.202 8.412 8.210 -0.000 0.000 0.530 113 T N 7.251 121.658 114.554 -0.245 0.000 2.727 113 T HA 0.326 4.673 4.350 -0.005 0.000 0.298 113 T C -0.032 174.602 174.700 -0.111 0.000 0.942 113 T CA -0.408 61.537 62.100 -0.258 0.000 0.997 113 T CB -0.202 68.601 68.868 -0.109 0.000 0.917 113 T HN 0.067 8.307 8.240 -0.000 0.000 0.487 114 F N 4.029 123.960 119.950 -0.031 0.000 2.545 114 F HA 0.496 5.020 4.527 -0.005 0.000 0.348 114 F C 1.356 177.147 175.800 -0.015 0.000 1.163 114 F CA -0.758 57.230 58.000 -0.019 0.000 1.331 114 F CB 0.238 39.231 39.000 -0.011 0.000 1.138 114 F HN 0.626 8.926 8.300 -0.000 0.000 0.602 115 R N 0.447 121.060 120.500 0.189 0.000 3.123 115 R HA 0.477 4.814 4.340 -0.005 0.000 0.268 115 R C -1.412 174.910 176.300 0.037 0.000 0.962 115 R CA -1.230 54.921 56.100 0.084 0.000 0.826 115 R CB 0.467 30.801 30.300 0.057 0.000 1.532 115 R HN 0.355 8.625 8.270 -0.000 0.000 0.445 116 M N 2.652 122.257 119.600 0.008 0.000 2.284 116 M HA 0.162 4.639 4.480 -0.005 0.000 0.351 116 M C -0.195 176.082 176.300 -0.038 0.000 1.443 116 M CA 1.041 56.326 55.300 -0.024 0.000 1.031 116 M CB -0.482 32.105 32.600 -0.022 0.000 1.893 116 M HN 0.714 9.004 8.290 -0.000 0.000 0.456 117 N N 1.897 120.545 118.700 -0.086 0.000 2.909 117 N HA -0.143 4.594 4.740 -0.005 0.000 0.242 117 N C -1.271 174.180 175.510 -0.098 0.000 0.975 117 N CA 1.012 53.992 53.050 -0.118 0.000 0.921 117 N CB -1.260 37.181 38.487 -0.078 0.000 1.112 117 N HN 0.482 8.862 8.380 -0.000 0.000 0.581 118 V N 0.054 119.939 119.914 -0.050 0.000 2.439 118 V HA 0.825 4.942 4.120 -0.005 0.000 0.277 118 V C -0.091 176.000 176.094 -0.005 0.000 1.008 118 V CA -0.194 62.121 62.300 0.025 0.000 0.846 118 V CB 1.532 33.431 31.823 0.127 0.000 1.031 118 V HN 0.376 8.566 8.190 -0.000 0.000 0.441 119 A N 6.427 129.158 122.820 -0.148 0.000 2.604 119 A HA 1.022 5.339 4.320 -0.005 0.000 0.295 119 A C -3.273 174.163 177.584 -0.248 0.000 1.067 119 A CA -1.398 50.389 52.037 -0.415 0.000 0.683 119 A CB 2.509 21.362 19.000 -0.245 0.000 1.281 119 A HN 0.432 8.582 8.150 -0.000 0.000 0.407 120 P HA 0.523 4.943 4.420 -0.000 0.000 0.281 120 P C -0.221 177.107 177.300 0.046 0.000 1.249 120 P CA -0.022 63.014 63.100 -0.106 0.000 0.810 120 P CB 1.490 33.084 31.700 -0.176 0.000 1.008 121 A N 1.630 124.446 122.820 -0.006 0.000 2.286 121 A HA 0.438 4.755 4.320 -0.005 0.000 0.286 121 A C 0.097 177.559 177.584 -0.203 0.000 1.097 121 A CA -0.389 51.450 52.037 -0.331 0.000 0.821 121 A CB -0.049 18.631 19.000 -0.534 0.000 1.076 121 A HN 0.628 8.778 8.150 -0.000 0.000 0.490 122 C N 1.099 120.226 119.300 -0.288 0.000 2.466 122 C HA 0.524 4.981 4.460 -0.005 0.000 0.379 122 C C 0.913 175.951 174.990 0.080 0.000 1.251 122 C CA -0.401 58.532 59.018 -0.142 0.000 2.263 122 C CB -0.557 26.972 27.740 -0.351 0.000 2.511 122 C HN 0.757 8.987 8.230 -0.000 0.000 0.573 123 L N 1.147 122.463 121.223 0.154 0.000 2.657 123 L HA 0.433 4.770 4.340 -0.005 0.000 0.240 123 L C 0.437 177.486 176.870 0.297 0.000 1.151 123 L CA -0.391 54.572 54.840 0.205 0.000 0.831 123 L CB 0.413 42.557 42.059 0.142 0.000 1.539 123 L HN 0.659 8.889 8.230 -0.000 0.000 0.511 124 E N -0.384 119.880 120.200 0.107 0.000 2.191 124 E HA 0.219 4.566 4.350 -0.005 0.000 0.274 124 E C 0.181 176.828 176.600 0.079 0.000 0.948 124 E CA -0.551 55.894 56.400 0.074 0.000 0.802 124 E CB 2.265 31.981 29.700 0.027 0.000 1.137 124 E HN 0.340 8.700 8.360 -0.000 0.000 0.397 125 R N 2.215 122.741 120.500 0.042 0.000 2.103 125 R HA -0.232 4.105 4.340 -0.005 0.000 0.234 125 R C 0.863 177.145 176.300 -0.030 0.000 1.132 125 R CA 2.355 58.456 56.100 0.001 0.000 0.925 125 R CB -0.095 30.203 30.300 -0.004 0.000 0.842 125 R HN 0.564 8.834 8.270 -0.000 0.000 0.430 126 D N -0.650 119.744 120.400 -0.010 0.000 2.104 126 D HA -0.203 4.434 4.640 -0.005 0.000 0.194 126 D C 1.449 177.724 176.300 -0.041 0.000 0.994 126 D CA 1.267 55.248 54.000 -0.032 0.000 0.830 126 D CB -0.585 40.208 40.800 -0.012 0.000 0.959 126 D HN 0.426 8.796 8.370 -0.000 0.000 0.452 127 W N 1.927 123.119 121.300 -0.180 0.000 2.355 127 W HA -0.133 4.524 4.660 -0.005 0.000 0.309 127 W C 2.405 178.740 176.519 -0.306 0.000 1.206 127 W CA 2.385 59.582 57.345 -0.248 0.000 1.284 127 W CB -0.408 28.886 29.460 -0.277 0.000 1.145 127 W HN -0.029 8.151 8.180 -0.000 0.000 0.502 128 A N 0.278 122.924 122.820 -0.290 0.000 1.908 128 A HA -0.252 4.065 4.320 -0.005 0.000 0.218 128 A C 1.829 179.119 177.584 -0.491 0.000 1.181 128 A CA 2.078 53.817 52.037 -0.498 0.000 0.627 128 A CB -0.902 17.964 19.000 -0.222 0.000 0.818 128 A HN 0.500 8.650 8.150 -0.000 0.000 0.445 129 E N 0.243 120.235 120.200 -0.345 0.000 2.107 129 E HA -0.088 4.259 4.350 -0.005 0.000 0.191 129 E C 1.492 177.874 176.600 -0.362 0.000 0.982 129 E CA 1.131 57.331 56.400 -0.334 0.000 0.809 129 E CB -0.140 29.421 29.700 -0.232 0.000 0.756 129 E HN 0.699 9.059 8.360 -0.000 0.000 0.459 130 S N 0.295 115.786 115.700 -0.349 0.000 2.767 130 S HA 0.137 4.604 4.470 -0.005 0.000 0.253 130 S C 0.918 175.267 174.600 -0.418 0.000 1.082 130 S CA -0.142 57.865 58.200 -0.323 0.000 1.148 130 S CB -0.404 62.662 63.200 -0.224 0.000 0.808 130 S HN 0.243 8.553 8.310 -0.000 0.000 0.466 131 M N -0.107 119.104 119.600 -0.649 0.000 2.813 131 M HA -0.241 4.236 4.480 -0.005 0.000 0.158 131 M C 1.132 176.812 176.300 -1.033 0.000 0.678 131 M CA 1.735 56.414 55.300 -1.034 0.000 0.585 131 M CB -2.421 29.699 32.600 -0.800 0.000 2.137 131 M HN 0.788 9.078 8.290 -0.000 0.000 0.323 132 T N -3.479 110.700 114.554 -0.626 0.000 3.044 132 T HA 0.230 4.577 4.350 -0.005 0.000 0.260 132 T C 0.621 175.163 174.700 -0.262 0.000 1.019 132 T CA -0.384 61.470 62.100 -0.409 0.000 0.921 132 T CB 0.419 69.107 68.868 -0.300 0.000 1.053 132 T HN 0.280 8.520 8.240 -0.000 0.000 0.533 133 Q N 1.392 121.050 119.800 -0.236 0.000 2.471 133 Q HA 0.227 4.564 4.340 -0.005 0.000 0.223 133 Q C 1.291 177.333 176.000 0.070 0.000 1.045 133 Q CA -0.143 55.636 55.803 -0.041 0.000 0.956 133 Q CB 0.958 29.718 28.738 0.036 0.000 1.249 133 Q HN 0.158 8.428 8.270 -0.000 0.000 0.549 134 K N 0.069 120.520 120.400 0.084 0.000 2.057 134 K HA -0.046 4.271 4.320 -0.005 0.000 0.207 134 K C 1.219 177.927 176.600 0.180 0.000 1.049 134 K CA 1.699 58.051 56.287 0.107 0.000 0.931 134 K CB -0.386 32.147 32.500 0.055 0.000 0.714 134 K HN 0.925 9.175 8.250 -0.000 0.000 0.440 135 T N -3.585 111.062 114.554 0.155 0.000 2.864 135 T HA 0.694 5.041 4.350 -0.005 0.000 0.299 135 T C 0.131 174.810 174.700 -0.034 0.000 1.166 135 T CA -0.422 61.694 62.100 0.028 0.000 1.007 135 T CB 2.215 71.077 68.868 -0.011 0.000 1.219 135 T HN 0.279 8.519 8.240 -0.000 0.000 0.506 136 G N -0.184 108.440 108.800 -0.293 0.000 3.013 136 G HA2 0.767 4.724 3.960 -0.005 0.000 0.278 136 G HA3 0.767 4.724 3.960 -0.005 0.000 0.278 136 G C -1.402 173.267 174.900 -0.386 0.000 1.353 136 G CA -1.171 43.680 45.100 -0.415 0.000 1.043 136 G HN 0.882 9.172 8.290 -0.000 0.000 0.523 137 I N -0.126 120.198 120.570 -0.409 0.000 2.498 137 I HA 0.444 4.611 4.170 -0.005 0.000 0.290 137 I C -0.603 175.392 176.117 -0.202 0.000 1.032 137 I CA -0.961 60.228 61.300 -0.186 0.000 1.073 137 I CB 2.254 40.264 38.000 0.016 0.000 1.251 137 I HN 0.297 8.507 8.210 -0.000 0.000 0.426 138 V N 5.724 125.585 119.914 -0.088 0.000 2.667 138 V HA 0.838 4.955 4.120 -0.005 0.000 0.308 138 V C -0.422 175.699 176.094 0.045 0.000 1.048 138 V CA -0.001 62.318 62.300 0.032 0.000 0.928 138 V CB 2.161 34.075 31.823 0.151 0.000 1.004 138 V HN 0.894 9.084 8.190 -0.000 0.000 0.444 139 S N 3.623 119.364 115.700 0.069 0.000 2.588 139 S HA 1.028 5.495 4.470 -0.005 0.000 0.275 139 S C -0.424 174.173 174.600 -0.006 0.000 1.130 139 S CA -0.135 58.069 58.200 0.007 0.000 0.855 139 S CB 1.789 64.985 63.200 -0.007 0.000 1.116 139 S HN 1.983 10.293 8.310 -0.000 0.000 0.472 140 G N -0.191 108.547 108.800 -0.103 0.000 2.316 140 G HA2 0.453 4.410 3.960 -0.005 0.000 0.296 140 G HA3 0.453 4.410 3.960 -0.005 0.000 0.296 140 G C -1.369 173.401 174.900 -0.217 0.000 1.399 140 G CA -0.875 44.170 45.100 -0.092 0.000 0.833 140 G HN 0.573 8.863 8.290 -0.000 0.000 0.565 141 F N 1.567 121.508 119.950 -0.016 0.000 2.730 141 F HA 0.436 4.960 4.527 -0.006 0.000 0.295 141 F C 1.627 177.420 175.800 -0.011 0.000 1.143 141 F CA 0.204 58.193 58.000 -0.018 0.000 1.367 141 F CB 0.805 39.792 39.000 -0.021 0.000 0.970 141 F HN 0.631 8.931 8.300 -0.000 0.000 0.514 142 G N 0.157 109.025 108.800 0.113 0.000 2.563 142 G HA2 0.321 4.278 3.960 -0.005 0.000 0.283 142 G HA3 0.321 4.278 3.960 -0.005 0.000 0.283 142 G C -0.014 174.916 174.900 0.050 0.000 1.309 142 G CA -0.817 44.334 45.100 0.085 0.000 1.022 142 G HN 0.133 8.423 8.290 -0.000 0.000 0.501 143 R N -1.157 119.370 120.500 0.045 0.000 2.638 143 R HA 0.056 4.393 4.340 -0.005 0.000 0.268 143 R C 1.161 177.442 176.300 -0.032 0.000 1.006 143 R CA 0.673 56.786 56.100 0.021 0.000 1.088 143 R CB 0.420 30.746 30.300 0.044 0.000 0.950 143 R HN 0.529 8.799 8.270 -0.000 0.000 0.419 144 T N 2.210 116.697 114.554 -0.112 0.000 3.060 144 T HA 0.069 4.416 4.350 -0.005 0.000 0.249 144 T C -0.082 174.334 174.700 -0.474 0.000 1.079 144 T CA 0.432 62.367 62.100 -0.275 0.000 1.013 144 T CB 0.131 68.796 68.868 -0.340 0.000 0.975 144 T HN 0.496 8.736 8.240 -0.000 0.000 0.518 148 K N 0.935 121.397 120.400 0.103 0.000 3.165 148 K HA 0.543 4.860 4.320 -0.005 0.000 0.206 148 K C -0.093 176.571 176.600 0.105 0.000 1.123 148 K CA 0.152 56.488 56.287 0.082 0.000 0.978 148 K CB 0.837 33.368 32.500 0.051 0.000 0.749 148 K HN 0.225 8.475 8.250 -0.000 0.000 0.454 149 G N -0.421 108.475 108.800 0.160 0.000 2.568 149 G HA2 0.501 4.458 3.960 -0.005 0.000 0.293 149 G HA3 0.501 4.458 3.960 -0.005 0.000 0.293 149 G C -0.229 174.735 174.900 0.106 0.000 1.347 149 G CA -0.410 44.804 45.100 0.189 0.000 1.039 149 G HN 0.459 8.749 8.290 -0.000 0.000 0.523 150 R N -0.959 119.595 120.500 0.091 0.000 2.532 150 R HA 0.369 4.706 4.340 -0.005 0.000 0.272 150 R C 0.419 176.747 176.300 0.046 0.000 1.032 150 R CA -0.436 55.702 56.100 0.063 0.000 1.089 150 R CB 0.548 30.883 30.300 0.059 0.000 1.098 150 R HN 0.752 9.022 8.270 -0.000 0.000 0.526 151 Q N 0.739 120.572 119.800 0.055 0.000 2.421 151 Q HA 0.152 4.489 4.340 -0.005 0.000 0.255 151 Q C -0.021 176.019 176.000 0.066 0.000 1.013 151 Q CA 0.256 56.097 55.803 0.064 0.000 0.895 151 Q CB 0.900 29.686 28.738 0.081 0.000 1.271 151 Q HN 0.618 8.888 8.270 -0.000 0.000 0.460 152 S N 0.084 115.833 115.700 0.082 0.000 2.564 152 S HA 0.063 4.530 4.470 -0.005 0.000 0.278 152 S C 0.978 175.684 174.600 0.176 0.000 1.333 152 S CA -0.227 58.026 58.200 0.088 0.000 1.048 152 S CB 0.559 63.786 63.200 0.044 0.000 0.900 152 S HN 0.709 9.019 8.310 -0.000 0.000 0.505 153 T N 2.284 116.921 114.554 0.138 0.000 3.081 153 T HA 0.303 4.650 4.350 -0.005 0.000 0.250 153 T C 0.466 175.315 174.700 0.248 0.000 1.100 153 T CA -0.096 62.103 62.100 0.165 0.000 1.038 153 T CB 0.022 68.940 68.868 0.084 0.000 0.962 153 T HN 0.398 8.638 8.240 -0.000 0.000 0.516 154 R N 1.106 121.713 120.500 0.177 0.000 2.534 154 R HA 0.493 4.830 4.340 -0.005 0.000 0.301 154 R C -1.038 175.124 176.300 -0.230 0.000 0.961 154 R CA -1.064 55.071 56.100 0.058 0.000 0.871 154 R CB 1.970 32.265 30.300 -0.010 0.000 1.170 154 R HN 0.214 8.484 8.270 -0.000 0.000 0.446 155 L N 2.841 123.731 121.223 -0.555 0.000 2.462 155 L HA 0.161 4.498 4.340 -0.005 0.000 0.272 155 L C -0.325 176.264 176.870 -0.469 0.000 1.166 155 L CA 0.945 55.169 54.840 -1.027 0.000 0.880 155 L CB 0.169 41.679 42.059 -0.915 0.000 1.142 155 L HN 0.437 8.667 8.230 -0.000 0.000 0.473 156 K N 5.673 125.838 120.400 -0.392 0.000 2.281 156 K HA 0.757 5.074 4.320 -0.005 0.000 0.242 156 K C -0.881 175.620 176.600 -0.165 0.000 0.971 156 K CA -0.803 55.356 56.287 -0.213 0.000 0.834 156 K CB 2.067 34.479 32.500 -0.148 0.000 1.181 156 K HN 0.741 8.991 8.250 -0.000 0.000 0.435 157 M N 0.465 120.001 119.600 -0.107 0.000 2.593 157 M HA 0.691 5.168 4.480 -0.005 0.000 0.290 157 M C -1.693 174.585 176.300 -0.037 0.000 1.244 157 M CA -1.174 54.089 55.300 -0.063 0.000 0.857 157 M CB 1.966 34.531 32.600 -0.059 0.000 1.738 157 M HN 0.431 8.721 8.290 -0.000 0.000 0.461 158 L N 0.863 122.075 121.223 -0.018 0.000 2.526 158 L HA 0.523 4.860 4.340 -0.005 0.000 0.263 158 L C -1.347 175.513 176.870 -0.017 0.000 0.943 158 L CA -0.060 54.774 54.840 -0.010 0.000 0.859 158 L CB 2.468 44.528 42.059 0.002 0.000 1.313 158 L HN 0.966 9.196 8.230 -0.000 0.000 0.406 159 E N 3.382 123.575 120.200 -0.013 0.000 2.257 159 E HA 0.513 4.860 4.350 -0.005 0.000 0.278 159 E C -1.069 175.513 176.600 -0.031 0.000 1.049 159 E CA -0.458 55.926 56.400 -0.026 0.000 0.876 159 E CB 0.835 30.532 29.700 -0.004 0.000 1.035 159 E HN 0.535 8.895 8.360 -0.000 0.000 0.419 160 V N 2.901 122.769 119.914 -0.077 0.000 2.444 160 V HA 0.512 4.629 4.120 -0.005 0.000 0.294 160 V C -2.522 173.515 176.094 -0.095 0.000 1.022 160 V CA -2.830 59.437 62.300 -0.055 0.000 0.850 160 V CB 1.120 32.926 31.823 -0.028 0.000 0.992 160 V HN 0.596 8.786 8.190 -0.000 0.000 0.426 161 P HA 0.182 4.602 4.420 -0.000 0.000 0.267 161 P C -0.795 176.479 177.300 -0.043 0.000 1.200 161 P CA 0.237 63.330 63.100 -0.011 0.000 0.772 161 P CB 0.141 31.865 31.700 0.040 0.000 0.855 162 Y N 0.753 121.066 120.300 0.023 0.000 2.497 162 Y HA 0.161 4.708 4.550 -0.005 0.000 0.334 162 Y C 0.816 176.689 175.900 -0.044 0.000 1.199 162 Y CA 0.539 58.643 58.100 0.007 0.000 1.425 162 Y CB 0.287 38.717 38.460 -0.049 0.000 1.291 162 Y HN 0.049 8.329 8.280 -0.000 0.000 0.562 163 V N 3.579 123.538 119.914 0.074 0.000 2.459 163 V HA 0.087 4.204 4.120 -0.005 0.000 0.295 163 V C -0.369 175.669 176.094 -0.094 0.000 1.029 163 V CA -1.352 60.870 62.300 -0.129 0.000 0.874 163 V CB 1.621 33.155 31.823 -0.481 0.000 0.985 163 V HN 0.738 8.928 8.190 -0.000 0.000 0.438 164 D N 3.133 123.476 120.400 -0.095 0.000 2.658 164 D HA -0.078 4.559 4.640 -0.005 0.000 0.230 164 D C 1.378 177.635 176.300 -0.071 0.000 1.118 164 D CA 0.600 54.560 54.000 -0.067 0.000 0.848 164 D CB 0.612 41.382 40.800 -0.050 0.000 1.160 164 D HN 0.534 8.904 8.370 -0.000 0.000 0.497 165 R N 3.325 123.802 120.500 -0.039 0.000 2.083 165 R HA -0.263 4.074 4.340 -0.005 0.000 0.237 165 R C 1.730 178.026 176.300 -0.008 0.000 1.137 165 R CA 1.866 57.956 56.100 -0.018 0.000 0.951 165 R CB -0.221 30.072 30.300 -0.011 0.000 0.851 165 R HN 0.603 8.873 8.270 -0.000 0.000 0.434 166 N N -0.168 118.527 118.700 -0.008 0.000 2.069 166 N HA -0.136 4.601 4.740 -0.005 0.000 0.191 166 N C 1.521 177.044 175.510 0.021 0.000 1.031 166 N CA 2.209 55.264 53.050 0.007 0.000 0.852 166 N CB -0.184 38.306 38.487 0.004 0.000 1.018 166 N HN 0.091 8.471 8.380 -0.000 0.000 0.423 167 S N -0.795 114.911 115.700 0.010 0.000 2.383 167 S HA -0.173 4.294 4.470 -0.005 0.000 0.229 167 S C 2.261 176.908 174.600 0.079 0.000 1.030 167 S CA 1.111 59.336 58.200 0.042 0.000 1.002 167 S CB -0.817 62.393 63.200 0.017 0.000 0.829 167 S HN 0.639 8.949 8.310 -0.000 0.000 0.467 168 c N 2.089 120.687 118.600 -0.004 0.000 2.432 168 c HA -0.026 4.541 4.570 -0.005 0.000 0.277 168 c C 2.506 176.668 174.090 0.119 0.000 1.249 168 c CA 0.888 57.242 56.329 0.042 0.000 1.725 168 c CB -1.103 41.379 42.510 -0.048 0.000 2.028 168 c HN 0.535 8.765 8.230 -0.000 0.000 0.477 169 K N 0.229 120.677 120.400 0.081 0.000 2.063 169 K HA -0.135 4.182 4.320 -0.005 0.000 0.208 169 K C 1.890 178.546 176.600 0.094 0.000 1.048 169 K CA 1.491 57.832 56.287 0.090 0.000 0.928 169 K CB -0.318 32.220 32.500 0.063 0.000 0.713 169 K HN 0.544 8.794 8.250 -0.000 0.000 0.442 170 L N 0.919 122.194 121.223 0.086 0.000 2.083 170 L HA -0.190 4.147 4.340 -0.005 0.000 0.209 170 L C 2.573 179.498 176.870 0.092 0.000 1.083 170 L CA 1.472 56.359 54.840 0.078 0.000 0.752 170 L CB -0.557 41.543 42.059 0.068 0.000 0.899 170 L HN 0.282 8.512 8.230 -0.000 0.000 0.433 171 S N -2.098 113.685 115.700 0.139 0.000 2.489 171 S HA -0.049 4.418 4.470 -0.005 0.000 0.228 171 S C 1.121 175.797 174.600 0.125 0.000 0.995 171 S CA 0.106 58.385 58.200 0.131 0.000 0.934 171 S CB -0.114 63.203 63.200 0.196 0.000 0.771 171 S HN 0.250 8.560 8.310 -0.000 0.000 0.522 172 S N 0.714 116.507 115.700 0.155 0.000 2.499 172 S HA 0.453 4.920 4.470 -0.005 0.000 0.279 172 S C 0.685 175.366 174.600 0.135 0.000 1.219 172 S CA -0.693 57.633 58.200 0.209 0.000 1.062 172 S CB 1.067 64.441 63.200 0.290 0.000 0.978 172 S HN 0.379 8.689 8.310 -0.000 0.000 0.489 173 S N 3.860 119.623 115.700 0.105 0.000 2.593 173 S HA 0.262 4.729 4.470 -0.005 0.000 0.217 173 S C -0.419 173.928 174.600 -0.421 0.000 0.966 173 S CA 0.138 58.236 58.200 -0.170 0.000 0.914 173 S CB -0.230 62.796 63.200 -0.291 0.000 0.776 173 S HN 0.654 8.964 8.310 -0.000 0.000 0.523 174 F N 0.306 120.302 119.950 0.076 0.000 2.577 174 F HA 0.493 5.015 4.527 -0.010 0.000 0.318 174 F C 0.075 175.933 175.800 0.096 0.000 1.065 174 F CA -1.382 56.616 58.000 -0.003 0.000 0.929 174 F CB 0.884 39.748 39.000 -0.227 0.000 1.237 174 F HN -0.083 8.217 8.300 -0.000 0.000 0.468 175 I N 4.144 124.842 120.570 0.214 0.000 2.710 175 I HA 0.080 4.247 4.170 -0.005 0.000 0.286 175 I C -0.712 175.570 176.117 0.274 0.000 1.181 175 I CA 0.003 61.410 61.300 0.180 0.000 1.430 175 I CB 0.274 38.334 38.000 0.100 0.000 1.367 175 I HN 0.280 8.490 8.210 -0.000 0.000 0.577 176 I N 7.513 128.221 120.570 0.230 0.000 2.337 176 I HA 0.154 4.321 4.170 -0.005 0.000 0.285 176 I C 0.750 176.947 176.117 0.133 0.000 1.041 176 I CA -0.312 61.120 61.300 0.220 0.000 1.199 176 I CB 0.442 38.538 38.000 0.159 0.000 1.370 176 I HN 0.547 8.757 8.210 -0.000 0.000 0.470 177 T N 2.774 117.402 114.554 0.124 0.000 2.770 177 T HA 0.117 4.464 4.350 -0.005 0.000 0.281 177 T C 1.265 175.976 174.700 0.018 0.000 0.981 177 T CA -0.483 61.651 62.100 0.055 0.000 0.955 177 T CB 1.070 69.951 68.868 0.023 0.000 1.060 177 T HN 0.604 8.844 8.240 -0.000 0.000 0.531 178 Q N 0.791 120.574 119.800 -0.028 0.000 2.439 178 Q HA -0.121 4.216 4.340 -0.005 0.000 0.211 178 Q C 0.465 176.406 176.000 -0.099 0.000 0.978 178 Q CA 1.272 57.041 55.803 -0.057 0.000 0.897 178 Q CB -0.553 28.142 28.738 -0.072 0.000 0.956 178 Q HN 0.672 8.942 8.270 -0.000 0.000 0.483 179 N N 0.049 118.676 118.700 -0.122 0.000 2.276 179 N HA 0.263 5.000 4.740 -0.005 0.000 0.212 179 N C -0.214 175.333 175.510 0.062 0.000 1.127 179 N CA 0.229 53.204 53.050 -0.126 0.000 0.834 179 N CB 0.424 38.756 38.487 -0.258 0.000 1.014 179 N HN 0.324 8.704 8.380 -0.000 0.000 0.491 180 M N 0.092 119.742 119.600 0.083 0.000 2.593 180 M HA 0.480 4.957 4.480 -0.005 0.000 0.290 180 M C -1.215 175.187 176.300 0.171 0.000 1.244 180 M CA -1.035 54.327 55.300 0.103 0.000 0.857 180 M CB 2.670 35.325 32.600 0.091 0.000 1.738 180 M HN -0.035 8.255 8.290 -0.000 0.000 0.461 181 F N -0.851 119.107 119.950 0.012 0.000 2.662 181 F HA 0.887 5.411 4.527 -0.004 0.000 0.312 181 F C -1.737 174.072 175.800 0.015 0.000 1.113 181 F CA -1.204 56.795 58.000 -0.002 0.000 0.951 181 F CB 0.964 39.959 39.000 -0.008 0.000 1.344 181 F HN 0.569 8.869 8.300 -0.000 0.000 0.462 182 c N 1.909 120.600 118.600 0.151 0.000 2.493 182 c HA 1.028 5.594 4.570 -0.005 0.000 0.326 182 c C -0.044 174.110 174.090 0.106 0.000 1.200 182 c CA -0.260 56.076 56.329 0.012 0.000 1.739 182 c CB 0.641 43.104 42.510 -0.079 0.000 2.300 182 c HN 1.176 9.406 8.230 -0.000 0.000 0.500 183 A N 1.305 124.183 122.820 0.098 0.000 2.594 183 A HA 0.993 5.310 4.320 -0.005 0.000 0.295 183 A C -0.175 177.509 177.584 0.167 0.000 1.071 183 A CA 0.394 52.470 52.037 0.065 0.000 0.685 183 A CB 1.160 20.103 19.000 -0.094 0.000 1.285 183 A HN 2.487 10.637 8.150 -0.000 0.000 0.405 184 G N -0.304 108.575 108.800 0.132 0.000 2.250 184 G HA2 0.336 4.293 3.960 -0.005 0.000 0.196 184 G HA3 0.336 4.293 3.960 -0.005 0.000 0.196 184 G C 1.041 176.087 174.900 0.243 0.000 1.308 184 G CA 0.740 45.956 45.100 0.193 0.000 1.207 184 G HN 2.213 10.503 8.290 -0.000 0.000 0.505 185 T N -0.456 114.086 114.554 -0.020 0.000 2.814 185 T HA -0.234 4.112 4.350 -0.005 0.000 0.264 185 T C 1.286 175.986 174.700 -0.000 0.000 1.050 185 T CA 2.355 64.443 62.100 -0.019 0.000 1.147 185 T CB -0.402 68.461 68.868 -0.008 0.000 0.833 185 T HN 0.763 9.003 8.240 -0.000 0.000 0.498 186 K N 1.467 121.877 120.400 0.017 0.000 2.527 186 K HA -0.008 4.309 4.320 -0.005 0.000 0.278 186 K C -0.122 176.491 176.600 0.023 0.000 0.981 186 K CA 0.229 56.530 56.287 0.024 0.000 1.009 186 K CB 0.327 32.846 32.500 0.033 0.000 0.895 186 K HN 0.164 8.414 8.250 -0.000 0.000 0.493 187 Q N 3.430 123.245 119.800 0.025 0.000 3.181 187 Q HA 0.126 4.463 4.340 -0.005 0.000 0.293 187 Q C -1.176 174.845 176.000 0.035 0.000 1.406 187 Q CA -0.010 55.811 55.803 0.031 0.000 1.026 187 Q CB -0.141 28.619 28.738 0.037 0.000 1.630 187 Q HN 0.555 8.825 8.270 -0.000 0.000 0.553 188 E N 0.602 120.822 120.200 0.035 0.000 2.291 188 E HA 0.550 4.897 4.350 -0.005 0.000 0.276 188 E C -1.277 175.350 176.600 0.045 0.000 0.896 188 E CA -0.521 55.900 56.400 0.035 0.000 0.774 188 E CB 1.929 31.649 29.700 0.033 0.000 1.227 188 E HN 0.291 8.651 8.360 -0.000 0.000 0.413 189 D N 0.551 120.977 120.400 0.044 0.000 2.755 189 D HA 0.451 5.088 4.640 -0.005 0.000 0.277 189 D C -1.382 174.948 176.300 0.050 0.000 1.261 189 D CA -0.326 53.708 54.000 0.057 0.000 0.759 189 D CB 1.566 42.391 40.800 0.042 0.000 1.279 189 D HN 0.439 8.809 8.370 -0.000 0.000 0.420 190 A N -0.030 122.826 122.820 0.061 0.000 2.280 190 A HA 0.706 5.023 4.320 -0.005 0.000 0.268 190 A C 0.206 177.803 177.584 0.021 0.000 1.111 190 A CA -0.008 52.056 52.037 0.044 0.000 0.814 190 A CB 0.544 19.570 19.000 0.044 0.000 1.093 190 A HN 0.687 8.837 8.150 -0.000 0.000 0.498 191 c N -1.980 116.635 118.600 0.025 0.000 3.258 191 c HA 0.510 5.077 4.570 -0.005 0.000 0.376 191 c C -0.321 173.800 174.090 0.052 0.000 1.869 191 c CA -0.455 55.894 56.329 0.033 0.000 1.189 191 c CB 0.559 43.088 42.510 0.032 0.000 2.230 191 c HN 1.011 9.241 8.230 -0.000 0.000 0.432 192 Q N 0.206 120.044 119.800 0.063 0.000 2.315 192 Q HA 0.386 4.723 4.340 -0.005 0.000 0.289 192 Q C 1.095 177.149 176.000 0.090 0.000 1.044 192 Q CA 1.778 57.633 55.803 0.086 0.000 0.920 192 Q CB 0.368 29.157 28.738 0.084 0.000 1.214 192 Q HN 1.597 9.867 8.270 -0.000 0.000 0.392 193 G N 3.702 112.568 108.800 0.110 0.000 2.217 193 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.246 193 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.246 193 G C 0.359 175.303 174.900 0.073 0.000 0.990 193 G CA 0.280 45.439 45.100 0.098 0.000 0.627 193 G HN 0.767 9.057 8.290 -0.000 0.000 0.522 194 D N 1.018 121.460 120.400 0.071 0.000 2.348 194 D HA 0.170 4.807 4.640 -0.005 0.000 0.211 194 D C 1.398 177.727 176.300 0.048 0.000 0.998 194 D CA 0.743 54.778 54.000 0.059 0.000 0.873 194 D CB 0.086 40.918 40.800 0.053 0.000 0.925 194 D HN 0.402 8.772 8.370 -0.000 0.000 0.524 195 S N -0.477 115.259 115.700 0.060 0.000 2.558 195 S HA 0.288 4.755 4.470 -0.005 0.000 0.291 195 S C 1.618 176.188 174.600 -0.049 0.000 1.306 195 S CA 0.691 58.922 58.200 0.052 0.000 1.056 195 S CB 1.020 64.315 63.200 0.158 0.000 0.836 195 S HN 0.455 8.765 8.310 -0.000 0.000 0.504 196 G N 1.809 110.572 108.800 -0.061 0.000 2.267 196 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.257 196 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.257 196 G C 0.482 175.388 174.900 0.010 0.000 0.998 196 G CA 0.061 45.115 45.100 -0.076 0.000 0.620 196 G HN 1.152 9.442 8.290 -0.000 0.000 0.529 197 G N 0.654 109.482 108.800 0.046 0.000 2.684 197 G HA2 0.533 4.490 3.960 -0.005 0.000 0.255 197 G HA3 0.533 4.490 3.960 -0.005 0.000 0.255 197 G C -2.095 172.901 174.900 0.160 0.000 1.219 197 G CA -0.258 44.902 45.100 0.099 0.000 0.901 197 G HN 0.315 8.605 8.290 -0.000 0.000 0.548 198 P HA 0.142 4.562 4.420 -0.000 0.000 0.275 198 P C -0.680 176.764 177.300 0.240 0.000 1.227 198 P CA -0.007 63.218 63.100 0.209 0.000 0.781 198 P CB 0.861 32.704 31.700 0.238 0.000 0.906 199 H N 3.105 122.263 119.070 0.146 0.000 2.708 199 H HA 0.450 5.003 4.556 -0.005 0.000 0.320 199 H C -1.213 174.157 175.328 0.070 0.000 0.991 199 H CA -0.721 55.373 56.048 0.077 0.000 1.243 199 H CB 0.992 30.753 29.762 -0.001 0.000 1.446 199 H HN 0.180 8.460 8.280 -0.000 0.000 0.502 200 V N 2.777 122.647 119.914 -0.073 0.000 2.864 200 V HA 0.681 4.798 4.120 -0.005 0.000 0.314 200 V C -0.262 175.833 176.094 0.001 0.000 1.073 200 V CA -0.746 61.559 62.300 0.008 0.000 0.956 200 V CB 1.870 33.641 31.823 -0.087 0.000 1.023 200 V HN 0.725 8.915 8.190 -0.000 0.000 0.435 201 T N 3.146 117.772 114.554 0.121 0.000 2.812 201 T HA 0.504 4.851 4.350 -0.005 0.000 0.282 201 T C -0.331 174.433 174.700 0.106 0.000 0.990 201 T CA -0.434 61.740 62.100 0.123 0.000 0.960 201 T CB 1.306 70.275 68.868 0.168 0.000 0.948 201 T HN 0.923 9.163 8.240 -0.000 0.000 0.438 202 R N 2.758 123.231 120.500 -0.046 0.000 2.308 202 R HA 0.521 4.858 4.340 -0.005 0.000 0.305 202 R C -1.465 174.854 176.300 0.031 0.000 1.053 202 R CA -0.410 55.508 56.100 -0.305 0.000 0.957 202 R CB 0.397 30.362 30.300 -0.557 0.000 1.022 202 R HN 0.571 8.841 8.270 -0.000 0.000 0.461 203 F N 4.610 124.555 119.950 -0.008 0.000 2.671 203 F HA 0.257 4.781 4.527 -0.005 0.000 0.332 203 F C -0.604 175.267 175.800 0.118 0.000 1.189 203 F CA -0.681 57.382 58.000 0.105 0.000 0.988 203 F CB 1.085 40.234 39.000 0.250 0.000 1.258 203 F HN 0.696 8.996 8.300 -0.000 0.000 0.471 204 K N 5.668 125.802 120.400 -0.442 0.000 3.278 204 K HA -0.249 4.068 4.320 -0.005 0.000 0.270 204 K C -0.372 176.179 176.600 -0.082 0.000 0.955 204 K CA 1.136 57.266 56.287 -0.263 0.000 0.723 204 K CB -1.087 31.272 32.500 -0.234 0.000 1.382 204 K HN 0.883 9.133 8.250 -0.000 0.000 0.461 205 D N -1.847 118.488 120.400 -0.108 0.000 2.983 205 D HA -0.145 4.492 4.640 -0.005 0.000 0.225 205 D C -0.454 175.836 176.300 -0.016 0.000 1.174 205 D CA 1.909 55.875 54.000 -0.055 0.000 0.831 205 D CB -1.009 39.802 40.800 0.017 0.000 1.104 205 D HN 0.465 8.835 8.370 -0.000 0.000 0.421 206 T N 0.421 114.936 114.554 -0.065 0.000 2.824 206 T HA 0.461 4.808 4.350 -0.005 0.000 0.282 206 T C -0.340 174.193 174.700 -0.278 0.000 0.993 206 T CA -0.484 61.562 62.100 -0.090 0.000 0.967 206 T CB 1.199 70.028 68.868 -0.065 0.000 0.960 206 T HN -0.099 8.141 8.240 -0.000 0.000 0.441 207 Y N 2.160 122.255 120.300 -0.342 0.000 2.335 207 Y HA 0.575 5.122 4.550 -0.005 0.000 0.339 207 Y C -0.321 175.198 175.900 -0.635 0.000 0.987 207 Y CA -1.155 56.710 58.100 -0.392 0.000 1.140 207 Y CB 0.617 38.735 38.460 -0.570 0.000 1.173 207 Y HN 0.544 8.824 8.280 -0.000 0.000 0.486 208 F N 1.528 121.447 119.950 -0.051 0.000 2.480 208 F HA 0.502 5.026 4.527 -0.005 0.000 0.329 208 F C -0.232 175.540 175.800 -0.046 0.000 1.091 208 F CA -1.431 56.549 58.000 -0.032 0.000 0.972 208 F CB 1.204 40.249 39.000 0.076 0.000 1.150 208 F HN 0.048 8.348 8.300 -0.000 0.000 0.467 209 V N 2.073 122.058 119.914 0.120 0.000 2.485 209 V HA 0.067 4.184 4.120 -0.005 0.000 0.287 209 V C 0.690 176.903 176.094 0.198 0.000 1.022 209 V CA 0.667 63.039 62.300 0.121 0.000 1.067 209 V CB 0.294 32.183 31.823 0.111 0.000 0.967 209 V HN 1.050 9.240 8.190 -0.000 0.000 0.479 210 T N 0.564 115.271 114.554 0.255 0.000 2.975 210 T HA 0.471 4.818 4.350 -0.005 0.000 0.261 210 T C 0.610 175.477 174.700 0.278 0.000 0.984 210 T CA 0.395 62.632 62.100 0.228 0.000 0.911 210 T CB 0.793 69.804 68.868 0.238 0.000 1.127 210 T HN 0.989 9.229 8.240 -0.000 0.000 0.514 211 G N 0.530 109.550 108.800 0.366 0.000 2.677 211 G HA2 0.651 4.608 3.960 -0.005 0.000 0.291 211 G HA3 0.651 4.608 3.960 -0.005 0.000 0.291 211 G C -2.057 173.048 174.900 0.343 0.000 1.435 211 G CA -0.955 44.375 45.100 0.383 0.000 0.826 211 G HN 0.308 8.598 8.290 -0.000 0.000 0.491 212 I N 0.731 121.481 120.570 0.300 0.000 2.498 212 I HA 0.277 4.444 4.170 -0.005 0.000 0.290 212 I C 0.089 176.323 176.117 0.195 0.000 1.032 212 I CA -1.124 60.314 61.300 0.231 0.000 1.073 212 I CB 2.323 40.405 38.000 0.137 0.000 1.251 212 I HN 0.174 8.384 8.210 -0.000 0.000 0.426 213 V N 5.207 125.218 119.914 0.162 0.000 2.475 213 V HA -0.055 4.062 4.120 -0.005 0.000 0.292 213 V C 0.894 176.952 176.094 -0.059 0.000 1.003 213 V CA 0.835 63.090 62.300 -0.074 0.000 1.120 213 V CB 0.669 32.504 31.823 0.020 0.000 0.937 213 V HN 0.971 9.161 8.190 -0.000 0.000 0.476 214 S N 5.163 120.762 115.700 -0.168 0.000 3.066 214 S HA 0.353 4.820 4.470 -0.005 0.000 0.235 214 S C 0.040 174.843 174.600 0.339 0.000 0.995 214 S CA 0.101 58.393 58.200 0.153 0.000 0.835 214 S CB 0.488 63.782 63.200 0.156 0.000 0.814 214 S HN 0.892 9.202 8.310 -0.000 0.000 0.594 215 W N -0.457 120.791 121.300 -0.087 0.000 2.895 215 W HA 0.585 5.247 4.660 0.003 0.000 0.377 215 W C -0.806 175.616 176.519 -0.161 0.000 1.191 215 W CA -0.509 56.772 57.345 -0.106 0.000 1.179 215 W CB 0.344 29.723 29.460 -0.135 0.000 1.469 215 W HN 0.539 8.719 8.180 -0.000 0.000 0.577 216 G N 0.514 109.492 108.800 0.296 0.000 2.442 216 G HA2 0.371 4.328 3.960 -0.005 0.000 0.296 216 G HA3 0.371 4.328 3.960 -0.005 0.000 0.296 216 G C -1.609 173.416 174.900 0.207 0.000 1.564 216 G CA -0.920 44.252 45.100 0.119 0.000 0.828 216 G HN 0.500 8.790 8.290 -0.000 0.000 0.571 220 c N -0.115 118.505 118.600 0.033 0.000 2.481 220 c HA 0.742 5.309 4.570 -0.005 0.000 0.324 220 c C 1.090 175.195 174.090 0.026 0.000 1.170 220 c CA 0.608 56.955 56.329 0.029 0.000 1.361 220 c CB 0.250 42.785 42.510 0.042 0.000 1.977 220 c HN 2.491 10.721 8.230 -0.000 0.000 0.459 221 A N 2.460 125.289 122.820 0.015 0.000 2.816 221 A HA -0.231 4.086 4.320 -0.005 0.000 0.270 221 A C 1.252 178.831 177.584 -0.009 0.000 1.413 221 A CA 1.750 53.793 52.037 0.009 0.000 0.866 221 A CB -1.496 17.521 19.000 0.029 0.000 1.032 221 A HN 0.952 9.102 8.150 -0.000 0.000 0.642 222 R N -0.913 119.575 120.500 -0.020 0.000 0.578 222 R HA 0.330 4.667 4.340 -0.005 0.000 0.048 222 R C 2.045 178.303 176.300 -0.070 0.000 0.480 222 R CA 0.382 56.464 56.100 -0.030 0.000 2.166 222 R CB -0.717 29.573 30.300 -0.016 0.000 0.498 222 R HN 1.314 9.584 8.270 -0.000 0.000 0.803 223 G N 1.606 110.300 108.800 -0.177 0.000 2.374 223 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.322 223 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.322 223 G C -0.141 174.555 174.900 -0.340 0.000 0.986 223 G CA 1.317 46.285 45.100 -0.219 0.000 0.712 223 G HN 0.166 8.456 8.290 -0.000 0.000 0.525 224 K N -0.893 119.267 120.400 -0.401 0.000 2.318 224 K HA 0.626 4.943 4.320 -0.005 0.000 0.249 224 K C -0.849 175.451 176.600 -0.499 0.000 0.942 224 K CA -0.761 55.319 56.287 -0.345 0.000 0.808 224 K CB 1.767 34.202 32.500 -0.109 0.000 1.189 224 K HN 0.153 8.403 8.250 -0.000 0.000 0.428 225 Y N -1.081 119.210 120.300 -0.016 0.000 2.659 225 Y HA 0.531 5.078 4.550 -0.006 0.000 0.333 225 Y C 1.073 176.904 175.900 -0.116 0.000 1.064 225 Y CA -1.103 56.975 58.100 -0.036 0.000 1.141 225 Y CB 1.294 39.742 38.460 -0.021 0.000 1.316 225 Y HN 0.669 8.949 8.280 -0.000 0.000 0.509 226 G N 1.460 110.312 108.800 0.086 0.000 2.372 226 G HA2 0.522 4.479 3.960 -0.005 0.000 0.283 226 G HA3 0.522 4.479 3.960 -0.005 0.000 0.283 226 G C -0.920 173.776 174.900 -0.340 0.000 1.177 226 G CA -0.415 44.590 45.100 -0.159 0.000 0.842 226 G HN 0.327 8.617 8.290 -0.000 0.000 0.503 227 I N 1.535 121.649 120.570 -0.760 0.000 2.377 227 I HA 0.394 4.561 4.170 -0.005 0.000 0.293 227 I C -0.869 174.678 176.117 -0.950 0.000 0.987 227 I CA -1.397 59.373 61.300 -0.883 0.000 1.185 227 I CB 0.956 38.042 38.000 -1.523 0.000 1.341 227 I HN 0.345 8.555 8.210 -0.000 0.000 0.455 228 Y N 2.341 122.211 120.300 -0.716 0.000 2.485 228 Y HA 0.376 4.924 4.550 -0.004 0.000 0.345 228 Y C 0.794 176.440 175.900 -0.424 0.000 0.998 228 Y CA -0.885 56.828 58.100 -0.645 0.000 1.059 228 Y CB 1.661 39.418 38.460 -1.171 0.000 1.234 228 Y HN 0.451 8.731 8.280 -0.000 0.000 0.461 229 T N 2.553 117.110 114.554 0.006 0.000 2.902 229 T HA 0.024 4.371 4.350 -0.005 0.000 0.301 229 T C 0.143 175.019 174.700 0.293 0.000 1.012 229 T CA -0.397 61.795 62.100 0.154 0.000 1.151 229 T CB 0.138 69.100 68.868 0.157 0.000 0.946 229 T HN 0.411 8.651 8.240 -0.000 0.000 0.542 230 K N 3.999 124.617 120.400 0.363 0.000 2.127 230 K HA 0.186 4.503 4.320 -0.005 0.000 0.261 230 K C 1.115 177.895 176.600 0.300 0.000 1.129 230 K CA -0.327 56.203 56.287 0.406 0.000 0.993 230 K CB -0.267 32.381 32.500 0.246 0.000 1.410 230 K HN 0.403 8.653 8.250 -0.000 0.000 0.380 231 V N 2.527 122.639 119.914 0.330 0.000 2.370 231 V HA -0.330 3.787 4.120 -0.005 0.000 0.252 231 V C 2.335 178.553 176.094 0.206 0.000 1.068 231 V CA 2.504 64.990 62.300 0.310 0.000 1.061 231 V CB -0.892 31.089 31.823 0.262 0.000 0.656 231 V HN 0.938 9.128 8.190 -0.000 0.000 0.455 232 T N -1.329 113.276 114.554 0.084 0.000 2.929 232 T HA -0.106 4.241 4.350 -0.005 0.000 0.271 232 T C 1.712 176.390 174.700 -0.037 0.000 1.085 232 T CA 1.328 63.437 62.100 0.014 0.000 1.125 232 T CB -0.385 68.444 68.868 -0.065 0.000 0.874 232 T HN 0.512 8.752 8.240 -0.000 0.000 0.494 233 A N 0.047 122.782 122.820 -0.140 0.000 2.167 233 A HA 0.401 4.718 4.320 -0.005 0.000 0.214 233 A C 1.265 178.564 177.584 -0.475 0.000 1.151 233 A CA 0.183 52.000 52.037 -0.366 0.000 0.735 233 A CB -0.600 18.046 19.000 -0.590 0.000 0.802 233 A HN 0.544 8.694 8.150 -0.000 0.000 0.467 234 F N -0.921 119.098 119.950 0.116 0.000 2.654 234 F HA 0.330 4.854 4.527 -0.005 0.000 0.303 234 F C 1.328 177.293 175.800 0.276 0.000 1.099 234 F CA -0.506 57.620 58.000 0.211 0.000 1.270 234 F CB -0.164 38.939 39.000 0.172 0.000 1.024 234 F HN 0.049 8.349 8.300 -0.000 0.000 0.548 235 L N -0.141 121.259 121.223 0.296 0.000 2.083 235 L HA -0.221 4.116 4.340 -0.005 0.000 0.209 235 L C 2.236 179.239 176.870 0.222 0.000 1.083 235 L CA 1.584 56.565 54.840 0.234 0.000 0.752 235 L CB -0.434 41.713 42.059 0.146 0.000 0.899 235 L HN 0.096 8.326 8.230 -0.000 0.000 0.433 236 K N -1.193 119.341 120.400 0.223 0.000 2.103 236 K HA -0.210 4.107 4.320 -0.005 0.000 0.204 236 K C 1.901 178.639 176.600 0.230 0.000 1.052 236 K CA 1.514 57.911 56.287 0.183 0.000 0.945 236 K CB -0.269 32.325 32.500 0.158 0.000 0.722 236 K HN 0.280 8.530 8.250 -0.000 0.000 0.443 237 W N 1.812 123.223 121.300 0.186 0.000 2.358 237 W HA -0.141 4.517 4.660 -0.004 0.000 0.303 237 W C 1.515 178.104 176.519 0.116 0.000 1.208 237 W CA 1.333 58.793 57.345 0.191 0.000 1.274 237 W CB -0.100 29.583 29.460 0.373 0.000 1.138 237 W HN -0.096 8.084 8.180 -0.000 0.000 0.515 238 I N 0.611 121.414 120.570 0.389 0.000 2.179 238 I HA -0.334 3.833 4.170 -0.005 0.000 0.242 238 I C 2.114 178.166 176.117 -0.109 0.000 1.088 238 I CA 1.791 63.164 61.300 0.122 0.000 1.357 238 I CB -0.691 37.461 38.000 0.252 0.000 1.051 238 I HN -0.084 8.126 8.210 -0.000 0.000 0.409 239 D N 0.756 121.139 120.400 -0.027 0.000 2.104 239 D HA -0.159 4.478 4.640 -0.005 0.000 0.194 239 D C 2.359 178.563 176.300 -0.160 0.000 0.994 239 D CA 1.238 55.193 54.000 -0.076 0.000 0.830 239 D CB -0.241 40.553 40.800 -0.010 0.000 0.959 239 D HN 0.289 8.659 8.370 -0.000 0.000 0.452 240 R N 0.462 120.855 120.500 -0.178 0.000 2.073 240 R HA -0.046 4.291 4.340 -0.005 0.000 0.234 240 R C 2.464 178.562 176.300 -0.337 0.000 1.134 240 R CA 1.276 57.241 56.100 -0.225 0.000 0.952 240 R CB -0.385 29.785 30.300 -0.216 0.000 0.850 240 R HN 0.056 8.326 8.270 -0.000 0.000 0.433 241 S N 1.003 116.380 115.700 -0.537 0.000 2.400 241 S HA -0.110 4.357 4.470 -0.005 0.000 0.232 241 S C 1.875 176.183 174.600 -0.486 0.000 1.025 241 S CA 1.320 59.179 58.200 -0.570 0.000 0.993 241 S CB -0.073 62.617 63.200 -0.851 0.000 0.808 241 S HN 0.284 8.594 8.310 -0.000 0.000 0.478 242 M N 0.821 120.065 119.600 -0.593 0.000 2.506 242 M HA 0.015 4.492 4.480 -0.005 0.000 0.260 242 M C 2.401 178.469 176.300 -0.386 0.000 1.104 242 M CA 1.019 55.754 55.300 -0.942 0.000 1.112 242 M CB -0.274 31.856 32.600 -0.785 0.000 1.401 242 M HN 0.384 8.674 8.290 -0.000 0.000 0.473 243 K N 0.524 120.795 120.400 -0.216 0.000 2.323 243 K HA 0.354 4.671 4.320 -0.005 0.000 0.197 243 K C 0.950 177.517 176.600 -0.054 0.000 1.043 243 K CA 1.496 57.730 56.287 -0.089 0.000 0.997 243 K CB -0.709 31.745 32.500 -0.077 0.000 0.807 243 K HN 0.519 8.769 8.250 -0.000 0.000 0.497 244 T N 0.000 114.504 114.554 -0.083 0.000 3.816 244 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 244 T CA 0.000 62.070 62.100 -0.051 0.000 1.349 244 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 244 T HN 0.000 8.240 8.240 -0.000 0.000 0.658