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 2k6b_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSADEELEAL RRQRLAELQA KHGDPGDAAQ QEAKHREAEM RNSILAQVLD DATA SEQUENCE QSARARLSNL ALVKPEKTKA VENYLIQMAR YGQLSEKVSE QGLIEILKKV DATA SEQUENCE SQQTEKTTTV KFN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.899 174.900 -0.001 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 1 S N -1.510 114.190 115.700 -0.001 0.000 3.445 1 S HA -0.438 4.031 4.470 -0.001 0.000 0.319 1 S C 0.688 175.287 174.600 -0.001 0.000 1.209 1 S CA 0.453 58.652 58.200 -0.001 0.000 0.934 1 S CB 0.036 63.236 63.200 -0.001 0.000 0.999 1 S HN 0.308 8.618 8.310 -0.001 0.000 0.582 2 A N -0.056 122.763 122.820 -0.001 0.000 1.929 2 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 2 A C 1.069 178.652 177.584 -0.001 0.000 1.176 2 A CA 2.335 54.371 52.037 -0.001 0.000 0.628 2 A CB -0.232 18.768 19.000 -0.001 0.000 0.816 2 A HN 0.116 8.227 8.150 -0.001 0.039 0.444 3 D N -2.062 118.337 120.400 -0.001 0.000 2.178 3 D HA -0.226 4.414 4.640 -0.000 0.000 0.202 3 D C 2.133 178.433 176.300 -0.001 0.000 0.974 3 D CA 3.283 57.283 54.000 -0.000 0.000 0.841 3 D CB -0.434 40.365 40.800 -0.000 0.000 0.953 3 D HN 0.295 8.665 8.370 -0.001 0.000 0.478 4 E N -0.119 120.080 120.200 -0.001 0.000 2.047 4 E HA -0.226 4.123 4.350 -0.001 0.000 0.191 4 E C 2.212 178.811 176.600 -0.001 0.000 0.987 4 E CA 2.755 59.154 56.400 -0.001 0.000 0.799 4 E CB -0.326 29.373 29.700 -0.001 0.000 0.752 4 E HN 0.093 8.357 8.360 -0.001 0.096 0.449 5 E N -1.187 119.012 120.200 -0.001 0.000 2.204 5 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 5 E C 2.797 179.397 176.600 -0.001 0.000 0.989 5 E CA 2.214 58.614 56.400 -0.001 0.000 0.824 5 E CB -0.244 29.455 29.700 -0.001 0.000 0.756 5 E HN -0.001 8.358 8.360 -0.001 0.000 0.477 6 L N -0.065 121.157 121.223 -0.001 0.000 2.027 6 L HA -0.258 4.081 4.340 -0.001 0.000 0.206 6 L C 1.825 178.695 176.870 -0.000 0.000 1.074 6 L CA 3.038 57.878 54.840 -0.001 0.000 0.745 6 L CB 0.015 42.074 42.059 -0.000 0.000 0.898 6 L HN -0.068 8.068 8.230 -0.001 0.094 0.433 7 E N -1.027 119.173 120.200 -0.000 0.000 2.150 7 E HA -0.332 4.018 4.350 -0.000 0.000 0.193 7 E C 2.044 178.643 176.600 -0.000 0.000 0.985 7 E CA 2.339 58.739 56.400 -0.000 0.000 0.814 7 E CB -0.453 29.247 29.700 -0.000 0.000 0.752 7 E HN -0.100 8.259 8.360 -0.000 0.000 0.466 8 A N -0.682 122.138 122.820 -0.001 0.000 1.940 8 A HA -0.303 4.017 4.320 -0.001 0.000 0.219 8 A C 1.681 179.264 177.584 -0.001 0.000 1.176 8 A CA 3.319 55.356 52.037 -0.001 0.000 0.631 8 A CB -0.613 18.386 19.000 -0.001 0.000 0.814 8 A HN 0.224 8.266 8.150 -0.001 0.108 0.446 9 L N -3.084 118.139 121.223 -0.001 0.000 2.083 9 L HA -0.369 3.970 4.340 -0.001 0.000 0.209 9 L C 2.388 179.258 176.870 -0.000 0.000 1.083 9 L CA 2.763 57.603 54.840 -0.001 0.000 0.752 9 L CB -0.501 41.558 42.059 -0.001 0.000 0.899 9 L HN -0.623 7.491 8.230 -0.001 0.116 0.433 10 R N -0.280 120.220 120.500 0.000 0.000 2.062 10 R HA -0.283 4.058 4.340 0.000 0.000 0.229 10 R C 2.197 178.497 176.300 0.001 0.000 1.128 10 R CA 3.195 59.295 56.100 0.000 0.000 0.960 10 R CB -0.414 29.886 30.300 0.001 0.000 0.855 10 R HN -0.658 7.612 8.270 -0.000 0.000 0.432 11 R N -1.252 119.249 120.500 0.000 0.000 2.148 11 R HA -0.340 4.001 4.340 0.001 0.000 0.227 11 R C 2.219 178.519 176.300 0.000 0.000 1.103 11 R CA 3.212 59.312 56.100 0.001 0.000 0.983 11 R CB -0.332 29.969 30.300 0.000 0.000 0.874 11 R HN 0.211 8.481 8.270 0.000 0.000 0.451 12 Q N -0.169 119.631 119.800 -0.000 0.000 2.050 12 Q HA -0.349 3.991 4.340 -0.001 0.000 0.202 12 Q C 2.075 178.075 176.000 0.000 0.000 0.980 12 Q CA 3.620 59.423 55.803 -0.000 0.000 0.840 12 Q CB -0.262 28.475 28.738 -0.001 0.000 0.898 12 Q HN 0.482 8.630 8.270 -0.000 0.122 0.424 13 R N -1.037 119.463 120.500 0.000 0.000 2.105 13 R HA -0.312 4.029 4.340 0.000 0.000 0.239 13 R C 2.971 179.272 176.300 0.002 0.000 1.135 13 R CA 2.722 58.823 56.100 0.001 0.000 0.967 13 R CB -0.676 29.625 30.300 0.001 0.000 0.861 13 R HN -0.638 7.632 8.270 0.000 0.000 0.442 14 L N -1.369 119.856 121.223 0.002 0.000 2.044 14 L HA -0.205 4.138 4.340 0.004 0.000 0.205 14 L C 1.231 178.103 176.870 0.004 0.000 1.075 14 L CA 2.644 57.486 54.840 0.003 0.000 0.747 14 L CB -0.209 41.852 42.059 0.003 0.000 0.903 14 L HN -0.733 7.382 8.230 0.002 0.115 0.435 15 A N -1.569 121.252 122.820 0.002 0.000 1.872 15 A HA -0.261 4.061 4.320 0.004 0.000 0.214 15 A C 2.028 179.613 177.584 0.002 0.000 1.187 15 A CA 3.094 55.132 52.037 0.002 0.000 0.614 15 A CB -0.438 18.562 19.000 0.001 0.000 0.826 15 A HN 0.333 8.298 8.150 0.002 0.187 0.442 16 E N -3.120 117.080 120.200 0.001 0.000 2.274 16 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 16 E C 1.884 178.484 176.600 0.000 0.000 0.996 16 E CA 1.528 57.928 56.400 -0.000 0.000 0.840 16 E CB -0.364 29.335 29.700 -0.001 0.000 0.772 16 E HN -0.195 8.165 8.360 0.000 0.000 0.491 17 L N -1.687 119.537 121.223 0.001 0.000 2.012 17 L HA -0.228 4.113 4.340 0.001 0.000 0.210 17 L C -0.061 176.811 176.870 0.003 0.000 1.073 17 L CA 1.366 56.207 54.840 0.002 0.000 0.748 17 L CB 0.313 42.374 42.059 0.004 0.000 0.891 17 L HN -0.589 7.609 8.230 0.002 0.033 0.431 18 Q N -4.092 115.710 119.800 0.005 0.000 2.397 18 Q HA -0.369 3.976 4.340 0.009 0.000 0.352 18 Q C -1.286 174.720 176.000 0.011 0.000 1.363 18 Q CA 0.051 55.858 55.803 0.007 0.000 0.937 18 Q CB -2.213 26.526 28.738 0.002 0.000 1.084 18 Q HN -0.699 7.574 8.270 0.005 0.000 0.314 19 A N 3.296 126.127 122.820 0.018 0.000 2.444 19 A HA 0.015 4.348 4.320 0.022 0.000 0.287 19 A C -0.260 177.349 177.584 0.043 0.000 1.195 19 A CA 0.274 52.327 52.037 0.028 0.000 0.858 19 A CB -0.017 19.002 19.000 0.031 0.000 1.117 19 A HN 0.324 8.485 8.150 0.018 0.000 0.521 20 K N 2.847 123.266 120.400 0.030 0.000 2.132 20 K HA 0.168 4.514 4.320 0.043 0.000 0.241 20 K C 0.106 176.750 176.600 0.072 0.000 1.000 20 K CA -0.449 55.850 56.287 0.021 0.000 0.911 20 K CB 1.036 33.507 32.500 -0.047 0.000 1.093 20 K HN 0.271 8.532 8.250 0.017 0.000 0.460 21 H N -1.688 117.383 119.070 0.003 0.000 2.622 21 H HA 0.255 4.813 4.556 0.003 0.000 0.269 21 H C 0.536 175.866 175.328 0.003 0.000 0.977 21 H CA -0.189 55.861 56.048 0.003 0.000 1.179 21 H CB 0.190 29.954 29.762 0.005 0.000 1.458 21 H HN 0.412 8.592 8.280 -0.167 0.000 0.531 22 G N 0.962 109.683 108.800 -0.132 0.000 2.397 22 G HA2 -0.263 3.652 3.960 -0.074 0.000 0.211 22 G HA3 -0.263 3.679 3.960 -0.029 0.000 0.211 22 G C -0.957 173.860 174.900 -0.139 0.000 1.077 22 G CA -0.116 44.929 45.100 -0.091 0.000 0.649 22 G HN 0.041 8.154 8.290 -0.230 0.039 0.511 23 D N 1.283 121.565 120.400 -0.197 0.000 2.269 23 D HA 0.323 4.906 4.640 -0.095 0.000 0.244 23 D C -2.039 174.098 176.300 -0.271 0.000 0.992 23 D CA -2.848 51.069 54.000 -0.139 0.000 0.894 23 D CB 2.105 42.908 40.800 0.007 0.000 1.248 23 D HN -0.463 7.680 8.370 -0.224 0.092 0.468 24 P HA 0.243 4.577 4.420 -0.143 0.000 0.257 24 P C -1.465 175.845 177.300 0.016 0.000 1.737 24 P CA -0.883 62.167 63.100 -0.084 0.000 1.130 24 P CB -0.050 31.614 31.700 -0.059 0.000 1.572 25 G N -1.413 107.430 108.800 0.072 0.000 3.135 25 G HA2 0.260 4.262 3.960 0.069 0.000 0.278 25 G HA3 0.260 4.255 3.960 0.058 0.000 0.278 25 G C -1.198 173.781 174.900 0.131 0.000 1.302 25 G CA -0.932 44.219 45.100 0.085 0.000 0.880 25 G HN -0.783 7.674 8.290 0.081 -0.118 0.574 26 D N 0.193 120.640 120.400 0.077 0.000 4.528 26 D HA -0.627 4.035 4.640 0.036 0.000 0.253 26 D C 1.362 177.684 176.300 0.037 0.000 0.519 26 D CA 3.112 57.144 54.000 0.052 0.000 1.128 26 D CB -0.391 40.438 40.800 0.048 0.000 0.662 26 D HN -0.091 8.594 8.370 0.057 -0.281 0.364 27 A N -0.434 122.391 122.820 0.009 0.000 1.969 27 A HA -0.151 4.139 4.320 -0.051 0.000 0.218 27 A C 1.857 179.431 177.584 -0.017 0.000 1.169 27 A CA 2.631 54.625 52.037 -0.072 0.000 0.635 27 A CB -0.427 18.417 19.000 -0.259 0.000 0.810 27 A HN -0.055 8.112 8.150 0.028 0.000 0.445 28 A N -2.994 119.887 122.820 0.102 0.000 2.014 28 A HA -0.271 4.135 4.320 0.142 0.000 0.218 28 A C 1.837 179.472 177.584 0.086 0.000 1.163 28 A CA 2.632 54.761 52.037 0.154 0.000 0.652 28 A CB -0.504 18.640 19.000 0.241 0.000 0.808 28 A HN 0.342 8.479 8.150 0.187 0.125 0.449 29 Q N -1.523 118.318 119.800 0.068 0.000 2.083 29 Q HA -0.358 4.009 4.340 0.046 0.000 0.198 29 Q C 2.524 178.550 176.000 0.044 0.000 0.969 29 Q CA 3.209 59.041 55.803 0.048 0.000 0.838 29 Q CB -0.106 28.656 28.738 0.039 0.000 0.900 29 Q HN -0.525 7.647 8.270 0.073 0.142 0.436 30 Q N -0.118 119.704 119.800 0.037 0.000 2.119 30 Q HA -0.293 4.069 4.340 0.036 0.000 0.201 30 Q C 2.047 178.090 176.000 0.072 0.000 0.972 30 Q CA 2.651 58.476 55.803 0.037 0.000 0.847 30 Q CB -0.430 28.314 28.738 0.010 0.000 0.903 30 Q HN -0.389 7.900 8.270 0.032 0.000 0.433 31 E N 1.270 121.512 120.200 0.070 0.000 2.038 31 E HA -0.399 4.046 4.350 0.159 0.000 0.195 31 E C 1.950 178.598 176.600 0.079 0.000 1.000 31 E CA 3.121 59.580 56.400 0.097 0.000 0.803 31 E CB -0.041 29.700 29.700 0.068 0.000 0.750 31 E HN 0.140 8.421 8.360 0.048 0.108 0.448 32 A N -0.889 121.964 122.820 0.055 0.000 1.883 32 A HA -0.308 4.022 4.320 0.018 0.000 0.217 32 A C 2.190 179.796 177.584 0.037 0.000 1.186 32 A CA 3.249 55.306 52.037 0.034 0.000 0.624 32 A CB -0.714 18.305 19.000 0.031 0.000 0.822 32 A HN 0.156 8.227 8.150 0.058 0.113 0.444 33 K N -1.151 119.283 120.400 0.056 0.000 2.097 33 K HA -0.276 4.278 4.320 0.043 -0.209 0.205 33 K C 1.822 178.481 176.600 0.098 0.000 1.050 33 K CA 2.236 58.559 56.287 0.060 0.000 0.938 33 K CB -0.465 32.067 32.500 0.053 0.000 0.718 33 K HN -0.368 7.917 8.250 0.057 0.000 0.442 34 H N 0.390 119.461 119.070 0.002 0.000 2.353 34 H HA -0.353 4.203 4.556 0.000 0.000 0.300 34 H C 2.151 177.479 175.328 -0.001 0.000 1.090 34 H CA 3.491 59.539 56.048 -0.001 0.000 1.327 34 H CB 0.440 30.200 29.762 -0.004 0.000 1.383 34 H HN 0.165 8.368 8.280 0.178 0.184 0.508 35 R N -2.099 118.345 120.500 -0.094 0.000 2.115 35 R HA -0.349 3.823 4.340 -0.280 0.000 0.230 35 R C 2.431 178.686 176.300 -0.076 0.000 1.111 35 R CA 3.657 59.665 56.100 -0.154 0.000 0.976 35 R CB -0.309 29.928 30.300 -0.104 0.000 0.870 35 R HN 0.391 8.573 8.270 -0.010 0.081 0.445 36 E N -0.146 120.041 120.200 -0.022 0.000 2.051 36 E HA -0.245 4.093 4.350 -0.019 0.000 0.192 36 E C 2.454 179.055 176.600 0.003 0.000 0.991 36 E CA 2.900 59.296 56.400 -0.006 0.000 0.799 36 E CB -0.230 29.478 29.700 0.014 0.000 0.748 36 E HN -0.378 7.868 8.360 -0.001 0.113 0.449 37 A N -0.533 122.304 122.820 0.027 0.000 1.897 37 A HA -0.170 4.171 4.320 0.036 0.000 0.215 37 A C 1.929 179.529 177.584 0.026 0.000 1.181 37 A CA 2.921 54.985 52.037 0.045 0.000 0.620 37 A CB -0.687 18.367 19.000 0.090 0.000 0.821 37 A HN -0.285 7.891 8.150 0.044 0.000 0.443 38 E N -0.068 120.124 120.200 -0.013 0.000 2.058 38 E HA -0.341 4.004 4.350 -0.008 0.000 0.194 38 E C 2.504 179.077 176.600 -0.044 0.000 0.997 38 E CA 3.178 59.542 56.400 -0.060 0.000 0.801 38 E CB -0.324 29.241 29.700 -0.224 0.000 0.746 38 E HN 0.269 8.433 8.360 -0.031 0.178 0.450 39 M N -2.646 116.925 119.600 -0.050 0.000 2.175 39 M HA -0.148 4.306 4.480 -0.044 0.000 0.264 39 M C 1.912 178.200 176.300 -0.021 0.000 1.063 39 M CA 4.086 59.362 55.300 -0.041 0.000 1.119 39 M CB -0.018 32.552 32.600 -0.050 0.000 1.377 39 M HN -0.306 7.949 8.290 -0.059 0.000 0.415 40 R N -0.799 119.696 120.500 -0.008 0.000 2.073 40 R HA -0.302 4.040 4.340 0.004 0.000 0.229 40 R C 2.532 178.840 176.300 0.013 0.000 1.120 40 R CA 3.277 59.381 56.100 0.007 0.000 0.967 40 R CB -0.456 29.854 30.300 0.017 0.000 0.862 40 R HN -0.681 7.487 8.270 -0.008 0.097 0.436 41 N N -0.035 118.675 118.700 0.016 0.000 2.120 41 N HA -0.320 4.436 4.740 0.026 0.000 0.188 41 N C 1.569 177.088 175.510 0.016 0.000 1.024 41 N CA 3.591 56.654 53.050 0.023 0.000 0.852 41 N CB 0.367 38.875 38.487 0.035 0.000 1.003 41 N HN 0.422 8.697 8.380 0.015 0.114 0.424 42 S N 0.976 116.679 115.700 0.006 0.000 2.356 42 S HA -0.261 4.213 4.470 0.007 0.000 0.223 42 S C 2.203 176.805 174.600 0.003 0.000 1.032 42 S CA 4.082 62.283 58.200 0.002 0.000 1.005 42 S CB -0.097 63.097 63.200 -0.010 0.000 0.867 42 S HN 0.204 8.405 8.310 -0.000 0.109 0.449 43 I N -2.292 118.279 120.570 0.002 0.000 2.226 43 I HA -0.270 3.902 4.170 0.003 0.000 0.245 43 I C 1.618 177.743 176.117 0.013 0.000 1.100 43 I CA 2.808 64.111 61.300 0.005 0.000 1.374 43 I CB -0.512 37.489 38.000 0.002 0.000 1.057 43 I HN -0.931 7.278 8.210 -0.002 0.000 0.413 44 L N -0.277 120.956 121.223 0.017 0.000 2.093 44 L HA -0.343 4.013 4.340 0.027 0.000 0.208 44 L C 2.388 179.271 176.870 0.021 0.000 1.085 44 L CA 2.819 57.673 54.840 0.023 0.000 0.755 44 L CB -0.813 41.263 42.059 0.028 0.000 0.904 44 L HN -0.383 7.856 8.230 0.016 0.000 0.435 45 A N -1.900 120.931 122.820 0.018 0.000 2.066 45 A HA -0.175 4.156 4.320 0.018 0.000 0.218 45 A C 1.791 179.384 177.584 0.014 0.000 1.157 45 A CA 2.434 54.481 52.037 0.017 0.000 0.670 45 A CB -0.286 18.724 19.000 0.016 0.000 0.804 45 A HN 0.406 8.383 8.150 0.017 0.183 0.453 46 Q N -2.746 117.062 119.800 0.013 0.000 2.339 46 Q HA -0.113 4.234 4.340 0.010 0.000 0.205 46 Q C 1.961 177.969 176.000 0.013 0.000 0.925 46 Q CA 2.384 58.193 55.803 0.011 0.000 0.898 46 Q CB 0.762 29.505 28.738 0.008 0.000 1.013 46 Q HN -0.493 7.644 8.270 0.013 0.141 0.504 47 V N -0.854 119.070 119.914 0.017 0.000 2.426 47 V HA -0.203 3.928 4.120 0.018 0.000 0.242 47 V C -0.605 175.502 176.094 0.022 0.000 1.036 47 V CA 3.207 65.519 62.300 0.020 0.000 1.044 47 V CB 1.277 33.114 31.823 0.023 0.000 0.688 47 V HN -0.092 8.108 8.190 0.017 0.000 0.462 48 L N -2.574 118.664 121.223 0.024 0.000 2.276 48 L HA 0.189 4.689 4.340 0.025 -0.145 0.286 48 L C -0.457 176.425 176.870 0.019 0.000 1.061 48 L CA -0.855 53.999 54.840 0.024 0.000 0.807 48 L CB 0.372 42.447 42.059 0.027 0.000 1.177 48 L HN -0.099 8.030 8.230 0.023 0.114 0.429 49 D N 3.709 124.119 120.400 0.017 0.000 2.447 49 D HA 0.173 4.821 4.640 0.013 0.000 0.265 49 D C 1.126 177.434 176.300 0.013 0.000 1.250 49 D CA -0.491 53.517 54.000 0.014 0.000 1.046 49 D CB 2.327 43.134 40.800 0.012 0.000 1.095 49 D HN -0.295 8.086 8.370 0.018 0.000 0.555 50 Q N -1.219 118.588 119.800 0.011 0.000 2.135 50 Q HA -0.354 3.993 4.340 0.012 0.000 0.204 50 Q C 2.094 178.100 176.000 0.010 0.000 0.981 50 Q CA 4.187 59.996 55.803 0.011 0.000 0.856 50 Q CB 0.019 28.762 28.738 0.009 0.000 0.902 50 Q HN 0.544 8.820 8.270 0.010 0.000 0.425 51 S N -0.551 115.155 115.700 0.010 0.000 2.368 51 S HA -0.300 4.175 4.470 0.008 0.000 0.224 51 S C 1.568 176.174 174.600 0.010 0.000 1.029 51 S CA 2.946 61.151 58.200 0.009 0.000 0.988 51 S CB -0.514 62.691 63.200 0.008 0.000 0.838 51 S HN -0.083 8.208 8.310 0.010 0.024 0.462 52 A N 2.097 124.925 122.820 0.013 0.000 1.930 52 A HA -0.112 4.217 4.320 0.014 0.000 0.217 52 A C 2.246 179.840 177.584 0.017 0.000 1.175 52 A CA 2.494 54.540 52.037 0.015 0.000 0.627 52 A CB -0.689 18.323 19.000 0.019 0.000 0.815 52 A HN -0.629 7.447 8.150 0.013 0.082 0.443 53 R N -0.871 119.639 120.500 0.016 0.000 2.081 53 R HA -0.325 4.027 4.340 0.019 0.000 0.235 53 R C 2.233 178.541 176.300 0.014 0.000 1.131 53 R CA 2.666 58.776 56.100 0.017 0.000 0.960 53 R CB -0.609 29.701 30.300 0.016 0.000 0.856 53 R HN 0.046 8.253 8.270 0.016 0.073 0.436 54 A N -0.766 122.061 122.820 0.011 0.000 1.933 54 A HA -0.213 4.112 4.320 0.009 0.000 0.218 54 A C 2.117 179.706 177.584 0.009 0.000 1.175 54 A CA 3.051 55.093 52.037 0.009 0.000 0.628 54 A CB -0.675 18.329 19.000 0.008 0.000 0.814 54 A HN 0.190 8.347 8.150 0.011 0.000 0.444 55 R N -1.780 118.726 120.500 0.009 0.000 2.090 55 R HA -0.218 4.126 4.340 0.006 0.000 0.228 55 R C 2.306 178.612 176.300 0.009 0.000 1.110 55 R CA 2.093 58.198 56.100 0.008 0.000 0.973 55 R CB -0.389 29.916 30.300 0.008 0.000 0.869 55 R HN -0.321 7.873 8.270 0.010 0.082 0.440 56 L N -0.336 120.895 121.223 0.013 0.000 2.046 56 L HA -0.254 4.095 4.340 0.015 0.000 0.208 56 L C 1.771 178.649 176.870 0.013 0.000 1.077 56 L CA 3.131 57.980 54.840 0.015 0.000 0.747 56 L CB -0.401 41.671 42.059 0.021 0.000 0.896 56 L HN 0.241 8.295 8.230 0.014 0.184 0.432 57 S N -0.278 115.430 115.700 0.012 0.000 2.356 57 S HA -0.411 4.066 4.470 0.012 0.000 0.223 57 S C 2.475 177.080 174.600 0.008 0.000 1.032 57 S CA 3.866 62.072 58.200 0.011 0.000 1.005 57 S CB -0.944 62.262 63.200 0.010 0.000 0.867 57 S HN 0.419 8.633 8.310 0.012 0.104 0.449 58 N N 1.207 119.911 118.700 0.007 0.000 2.309 58 N HA -0.187 4.556 4.740 0.005 0.000 0.182 58 N C 2.168 177.681 175.510 0.005 0.000 1.018 58 N CA 2.450 55.503 53.050 0.005 0.000 0.876 58 N CB -0.051 38.439 38.487 0.004 0.000 0.972 58 N HN -0.542 7.843 8.380 0.007 0.000 0.434 59 L N -0.055 121.171 121.223 0.006 0.000 2.093 59 L HA -0.148 4.194 4.340 0.003 0.000 0.208 59 L C 1.225 178.098 176.870 0.006 0.000 1.085 59 L CA 2.793 57.636 54.840 0.005 0.000 0.755 59 L CB -1.079 40.983 42.059 0.006 0.000 0.904 59 L HN -0.003 8.115 8.230 0.007 0.117 0.435 60 A N -1.458 121.367 122.820 0.009 0.000 2.015 60 A HA -0.142 4.184 4.320 0.010 0.000 0.219 60 A C 1.743 179.331 177.584 0.007 0.000 1.163 60 A CA 2.295 54.337 52.037 0.009 0.000 0.646 60 A CB -0.398 18.609 19.000 0.012 0.000 0.806 60 A HN -0.050 8.026 8.150 0.010 0.079 0.448 61 L N -2.567 118.660 121.223 0.006 0.000 2.056 61 L HA -0.213 4.129 4.340 0.005 0.000 0.207 61 L C 1.681 178.553 176.870 0.004 0.000 1.078 61 L CA 2.425 57.267 54.840 0.005 0.000 0.749 61 L CB 0.486 42.548 42.059 0.004 0.000 0.901 61 L HN -0.536 7.565 8.230 0.006 0.133 0.433 62 V N -5.114 114.802 119.914 0.003 0.000 2.302 62 V HA -0.176 3.945 4.120 0.002 0.000 0.243 62 V C -0.099 175.997 176.094 0.002 0.000 1.036 62 V CA 1.863 64.164 62.300 0.002 0.000 1.020 62 V CB 0.798 32.621 31.823 0.000 0.000 0.657 62 V HN -0.461 7.647 8.190 0.003 0.085 0.453 63 K N -5.037 115.365 120.400 0.002 0.000 2.793 63 K HA 0.526 4.848 4.320 0.003 0.000 0.269 63 K C -2.368 174.235 176.600 0.005 0.000 1.124 63 K CA -2.743 53.546 56.287 0.003 0.000 1.074 63 K CB 0.612 33.112 32.500 0.000 0.000 1.322 63 K HN -0.116 8.136 8.250 0.003 0.000 0.532 64 P HA -0.023 4.403 4.420 0.011 0.000 0.225 64 P C 0.615 177.921 177.300 0.011 0.000 1.148 64 P CA 1.624 64.730 63.100 0.010 0.000 0.779 64 P CB 0.329 32.035 31.700 0.010 0.000 0.780 65 E N -0.434 119.771 120.200 0.009 0.000 2.070 65 E HA -0.328 4.028 4.350 0.011 0.000 0.197 65 E C 2.115 178.721 176.600 0.010 0.000 1.004 65 E CA 3.877 60.282 56.400 0.009 0.000 0.805 65 E CB -1.392 28.311 29.700 0.005 0.000 0.744 65 E HN 0.424 8.737 8.360 0.007 0.051 0.451 66 K N -3.080 117.323 120.400 0.006 0.000 2.228 66 K HA -0.080 4.241 4.320 0.002 0.000 0.202 66 K C 2.132 178.737 176.600 0.010 0.000 1.051 66 K CA 1.377 57.665 56.287 0.003 0.000 0.960 66 K CB -0.713 31.783 32.500 -0.007 0.000 0.743 66 K HN -0.681 7.572 8.250 0.004 0.000 0.458 67 T N 3.309 117.871 114.554 0.013 0.000 2.684 67 T HA -0.453 3.909 4.350 0.020 0.000 0.267 67 T C 1.787 176.506 174.700 0.031 0.000 1.036 67 T CA 5.052 67.165 62.100 0.021 0.000 1.148 67 T CB -0.388 68.491 68.868 0.019 0.000 0.863 67 T HN -0.580 7.584 8.240 0.011 0.082 0.436 68 K N 1.002 121.420 120.400 0.029 0.000 2.103 68 K HA -0.241 4.233 4.320 0.039 -0.131 0.207 68 K C 2.450 179.080 176.600 0.049 0.000 1.048 68 K CA 3.439 59.748 56.287 0.037 0.000 0.930 68 K CB -0.321 32.197 32.500 0.030 0.000 0.716 68 K HN -0.026 8.238 8.250 0.023 0.000 0.444 69 A N -0.966 121.880 122.820 0.043 0.000 1.872 69 A HA -0.175 4.186 4.320 0.068 0.000 0.214 69 A C 1.930 179.568 177.584 0.090 0.000 1.187 69 A CA 2.996 55.066 52.037 0.056 0.000 0.614 69 A CB -0.424 18.592 19.000 0.026 0.000 0.826 69 A HN -0.679 7.375 8.150 0.030 0.115 0.442 70 V N -4.306 115.648 119.914 0.066 0.000 2.453 70 V HA -0.507 3.694 4.120 0.135 0.000 0.247 70 V C 1.780 177.953 176.094 0.131 0.000 1.048 70 V CA 4.052 66.409 62.300 0.095 0.000 1.049 70 V CB -0.466 31.382 31.823 0.041 0.000 0.672 70 V HN 0.129 8.343 8.190 0.040 0.000 0.457 71 E N 0.650 120.904 120.200 0.090 0.000 2.058 71 E HA -0.486 3.909 4.350 0.076 0.000 0.194 71 E C 2.288 178.943 176.600 0.091 0.000 0.997 71 E CA 3.615 60.062 56.400 0.079 0.000 0.801 71 E CB -0.594 29.140 29.700 0.057 0.000 0.746 71 E HN 0.644 8.934 8.360 0.070 0.112 0.450 72 N N -0.645 118.115 118.700 0.100 0.000 2.120 72 N HA -0.317 4.472 4.740 0.082 0.000 0.188 72 N C 1.933 177.516 175.510 0.121 0.000 1.024 72 N CA 3.159 56.270 53.050 0.102 0.000 0.852 72 N CB 0.312 38.859 38.487 0.101 0.000 1.003 72 N HN -0.572 7.865 8.380 0.094 0.000 0.424 73 Y N 1.686 122.010 120.300 0.040 0.000 2.145 73 Y HA -0.364 4.216 4.550 0.049 0.000 0.286 73 Y C 1.970 177.897 175.900 0.045 0.000 1.145 73 Y CA 3.806 61.930 58.100 0.039 0.000 1.148 73 Y CB 0.175 38.648 38.460 0.021 0.000 0.981 73 Y HN 0.039 8.293 8.280 0.258 0.181 0.507 74 L N -1.570 119.731 121.223 0.129 0.000 2.083 74 L HA -0.363 3.991 4.340 0.023 0.000 0.209 74 L C 2.429 179.301 176.870 0.003 0.000 1.083 74 L CA 3.126 57.999 54.840 0.054 0.000 0.752 74 L CB -1.201 40.911 42.059 0.089 0.000 0.899 74 L HN 0.343 8.593 8.230 0.210 0.106 0.433 75 I N -1.115 119.468 120.570 0.021 0.000 2.208 75 I HA -0.660 3.522 4.170 0.020 0.000 0.245 75 I C 2.210 178.335 176.117 0.012 0.000 1.097 75 I CA 4.190 65.502 61.300 0.021 0.000 1.363 75 I CB -0.591 37.433 38.000 0.039 0.000 1.051 75 I HN -0.090 8.148 8.210 0.046 0.000 0.413 76 Q N -1.760 118.027 119.800 -0.022 0.000 2.016 76 Q HA -0.348 4.030 4.340 0.063 0.000 0.200 76 Q C 2.607 178.663 176.000 0.093 0.000 0.978 76 Q CA 2.439 58.249 55.803 0.010 0.000 0.833 76 Q CB -0.436 28.252 28.738 -0.084 0.000 0.895 76 Q HN -0.464 7.678 8.270 -0.047 0.101 0.427 77 M N -0.017 119.520 119.600 -0.105 0.000 2.159 77 M HA -0.395 4.026 4.480 -0.097 0.000 0.263 77 M C 1.460 177.799 176.300 0.066 0.000 1.063 77 M CA 3.639 58.891 55.300 -0.080 0.000 1.110 77 M CB 0.128 32.607 32.600 -0.201 0.000 1.374 77 M HN 0.142 8.277 8.290 -0.259 0.000 0.411 78 A N -2.710 120.132 122.820 0.038 0.000 1.969 78 A HA -0.248 4.095 4.320 0.040 0.000 0.218 78 A C 2.073 179.685 177.584 0.047 0.000 1.169 78 A CA 2.730 54.791 52.037 0.040 0.000 0.635 78 A CB -0.729 18.283 19.000 0.020 0.000 0.810 78 A HN 0.466 8.502 8.150 0.006 0.117 0.445 79 R N -1.155 119.375 120.500 0.050 0.000 2.235 79 R HA -0.193 4.129 4.340 -0.029 0.000 0.213 79 R C 0.984 177.251 176.300 -0.054 0.000 1.059 79 R CA 1.464 57.555 56.100 -0.015 0.000 0.997 79 R CB -0.311 29.962 30.300 -0.045 0.000 0.884 79 R HN -0.230 7.948 8.270 0.065 0.132 0.462 80 Y N -4.086 116.190 120.300 -0.040 0.000 2.516 80 Y HA -0.126 4.410 4.550 -0.023 0.000 0.291 80 Y C 0.226 176.113 175.900 -0.023 0.000 1.131 80 Y CA 1.054 59.135 58.100 -0.031 0.000 1.281 80 Y CB 0.252 38.688 38.460 -0.040 0.000 1.013 80 Y HN -0.839 7.460 8.280 0.295 0.158 0.554 81 G N -1.672 107.190 108.800 0.103 0.000 2.198 81 G HA2 -0.379 3.603 3.960 0.037 0.000 0.260 81 G HA3 -0.379 3.603 3.960 0.036 0.000 0.260 81 G C 0.157 175.093 174.900 0.060 0.000 1.025 81 G CA 0.672 45.805 45.100 0.055 0.000 0.769 81 G HN -0.384 7.788 8.290 0.101 0.179 0.507 82 Q N -3.736 116.111 119.800 0.078 0.000 2.360 82 Q HA -0.015 4.353 4.340 0.048 0.000 0.202 82 Q C -0.418 175.600 176.000 0.029 0.000 0.915 82 Q CA 0.453 56.287 55.803 0.051 0.000 0.943 82 Q CB 0.218 28.980 28.738 0.041 0.000 1.064 82 Q HN -0.517 7.791 8.270 0.103 0.023 0.511 83 L N -0.304 120.936 121.223 0.028 0.000 2.328 83 L HA 0.190 4.540 4.340 0.018 0.000 0.280 83 L C -0.094 176.786 176.870 0.017 0.000 1.111 83 L CA -0.605 54.247 54.840 0.020 0.000 0.909 83 L CB -2.381 39.690 42.059 0.020 0.000 1.277 83 L HN -0.188 7.987 8.230 0.034 0.075 0.433 84 S N 4.050 119.759 115.700 0.015 0.000 2.404 84 S HA -0.003 4.474 4.470 0.011 0.000 0.223 84 S C 0.282 174.889 174.600 0.011 0.000 1.040 84 S CA 1.361 59.568 58.200 0.012 0.000 0.957 84 S CB 0.935 64.142 63.200 0.011 0.000 0.826 84 S HN 0.061 8.380 8.310 0.015 0.000 0.491 85 E N 1.234 121.441 120.200 0.011 0.000 2.232 85 E HA 0.235 4.591 4.350 0.010 0.000 0.265 85 E C -1.288 175.320 176.600 0.013 0.000 1.001 85 E CA -1.232 55.175 56.400 0.011 0.000 0.870 85 E CB 1.183 30.889 29.700 0.010 0.000 1.175 85 E HN -0.199 8.168 8.360 0.012 0.000 0.407 86 K N -0.248 120.160 120.400 0.012 0.000 2.270 86 K HA 0.061 4.522 4.320 0.015 -0.132 0.276 86 K C 0.620 177.230 176.600 0.016 0.000 1.023 86 K CA -0.952 55.343 56.287 0.014 0.000 0.955 86 K CB 0.541 33.048 32.500 0.013 0.000 0.975 86 K HN 0.010 8.267 8.250 0.011 0.000 0.471 87 V N 5.198 125.124 119.914 0.021 0.000 2.439 87 V HA -0.032 4.101 4.120 0.022 0.000 0.271 87 V C -0.484 175.622 176.094 0.020 0.000 1.040 87 V CA 0.412 62.726 62.300 0.024 0.000 1.002 87 V CB -0.241 31.603 31.823 0.035 0.000 1.000 87 V HN 0.829 8.921 8.190 0.022 0.111 0.477 88 S N 7.590 123.300 115.700 0.017 0.000 2.655 88 S HA 0.155 4.632 4.470 0.013 0.000 0.265 88 S C 1.130 175.737 174.600 0.013 0.000 1.240 88 S CA -1.105 57.103 58.200 0.013 0.000 0.986 88 S CB 1.629 64.834 63.200 0.010 0.000 0.985 88 S HN 0.141 8.461 8.310 0.016 0.000 0.562 89 E N 1.235 121.440 120.200 0.010 0.000 2.058 89 E HA -0.463 3.893 4.350 0.010 0.000 0.194 89 E C 2.276 178.880 176.600 0.006 0.000 0.997 89 E CA 4.222 60.627 56.400 0.008 0.000 0.801 89 E CB -0.495 29.208 29.700 0.006 0.000 0.746 89 E HN 0.826 9.191 8.360 0.009 0.000 0.450 90 Q N -2.429 117.374 119.800 0.004 0.000 2.124 90 Q HA -0.261 4.078 4.340 -0.001 0.000 0.202 90 Q C 2.236 178.237 176.000 0.001 0.000 0.977 90 Q CA 2.658 58.462 55.803 0.001 0.000 0.850 90 Q CB -0.905 27.833 28.738 0.001 0.000 0.901 90 Q HN 0.339 8.612 8.270 0.005 0.000 0.429 91 G N 0.278 109.082 108.800 0.007 0.000 2.404 91 G HA2 -0.270 3.695 3.960 0.008 0.000 0.215 91 G HA3 -0.270 3.701 3.960 0.017 0.000 0.215 91 G C 0.861 175.769 174.900 0.013 0.000 1.174 91 G CA 1.380 46.486 45.100 0.011 0.000 0.780 91 G HN -0.643 7.536 8.290 0.009 0.116 0.537 92 L N 2.507 123.740 121.223 0.016 0.000 2.083 92 L HA -0.282 4.075 4.340 0.029 0.000 0.209 92 L C 1.814 178.682 176.870 -0.003 0.000 1.083 92 L CA 2.790 57.640 54.840 0.016 0.000 0.752 92 L CB -0.033 42.038 42.059 0.020 0.000 0.899 92 L HN 0.094 8.334 8.230 0.016 0.000 0.433 93 I N -1.267 119.299 120.570 -0.006 0.000 2.315 93 I HA -0.580 3.580 4.170 -0.017 0.000 0.248 93 I C 1.912 178.013 176.117 -0.027 0.000 1.117 93 I CA 4.306 65.597 61.300 -0.015 0.000 1.404 93 I CB -0.564 37.430 38.000 -0.010 0.000 1.071 93 I HN 0.305 8.507 8.210 -0.001 0.007 0.419 94 E N -0.112 120.073 120.200 -0.024 0.000 2.077 94 E HA -0.319 4.011 4.350 -0.033 0.000 0.193 94 E C 2.790 179.352 176.600 -0.063 0.000 0.989 94 E CA 2.887 59.267 56.400 -0.034 0.000 0.800 94 E CB -0.536 29.151 29.700 -0.022 0.000 0.746 94 E HN -0.228 8.039 8.360 -0.014 0.085 0.452 95 I N -0.374 120.153 120.570 -0.072 0.000 2.142 95 I HA -0.535 3.508 4.170 -0.212 0.000 0.240 95 I C 1.901 177.915 176.117 -0.172 0.000 1.078 95 I CA 4.068 65.274 61.300 -0.157 0.000 1.343 95 I CB -0.138 37.794 38.000 -0.115 0.000 1.046 95 I HN -0.112 8.075 8.210 -0.039 0.000 0.405 96 L N -0.231 120.932 121.223 -0.099 0.000 2.081 96 L HA -0.435 3.854 4.340 -0.084 0.000 0.212 96 L C 1.350 178.174 176.870 -0.076 0.000 1.080 96 L CA 3.485 58.279 54.840 -0.077 0.000 0.754 96 L CB -0.284 41.751 42.059 -0.040 0.000 0.893 96 L HN 0.231 8.310 8.230 -0.067 0.111 0.433 97 K N -2.934 117.425 120.400 -0.069 0.000 2.032 97 K HA -0.383 3.909 4.320 -0.046 0.000 0.209 97 K C 2.530 179.086 176.600 -0.072 0.000 1.048 97 K CA 3.425 59.677 56.287 -0.058 0.000 0.927 97 K CB -0.311 32.161 32.500 -0.048 0.000 0.712 97 K HN 0.118 8.234 8.250 -0.065 0.095 0.441 98 K N -2.778 117.560 120.400 -0.102 0.000 2.288 98 K HA -0.154 4.120 4.320 -0.077 0.000 0.201 98 K C 1.244 177.772 176.600 -0.120 0.000 1.048 98 K CA 2.023 58.244 56.287 -0.109 0.000 0.956 98 K CB -0.554 31.874 32.500 -0.120 0.000 0.746 98 K HN -0.495 7.590 8.250 -0.121 0.093 0.461 99 V N -1.790 118.037 119.914 -0.144 0.000 3.608 99 V HA 0.044 4.095 4.120 -0.115 0.000 0.269 99 V C 1.067 177.119 176.094 -0.069 0.000 1.245 99 V CA 0.680 62.905 62.300 -0.125 0.000 1.138 99 V CB -0.790 30.933 31.823 -0.166 0.000 0.841 99 V HN -0.327 7.636 8.190 -0.153 0.134 0.451 100 S N 0.805 116.469 115.700 -0.060 0.000 2.372 100 S HA -0.459 3.990 4.470 -0.035 0.000 0.227 100 S C 1.709 176.292 174.600 -0.028 0.000 1.044 100 S CA 3.457 61.634 58.200 -0.038 0.000 1.050 100 S CB -0.368 62.811 63.200 -0.034 0.000 0.901 100 S HN -0.266 7.839 8.310 -0.069 0.164 0.447 101 Q N 1.102 120.885 119.800 -0.028 0.000 2.103 101 Q HA -0.118 4.212 4.340 -0.016 0.000 0.193 101 Q C -1.435 174.553 176.000 -0.019 0.000 0.986 101 Q CA 1.255 57.046 55.803 -0.020 0.000 0.834 101 Q CB 1.235 29.962 28.738 -0.018 0.000 0.915 101 Q HN 0.075 8.325 8.270 -0.035 0.000 0.483 102 Q N -4.232 115.554 119.800 -0.023 0.000 2.743 102 Q HA 0.201 4.528 4.340 -0.022 0.000 0.219 102 Q C -1.996 173.991 176.000 -0.021 0.000 0.779 102 Q CA 0.135 55.927 55.803 -0.018 0.000 1.089 102 Q CB 0.639 29.373 28.738 -0.007 0.000 1.603 102 Q HN -0.045 8.209 8.270 -0.026 0.000 0.511 103 T N 3.933 118.466 114.554 -0.035 0.000 3.318 103 T HA 0.289 4.633 4.350 -0.011 0.000 0.304 103 T C -1.318 173.360 174.700 -0.037 0.000 1.051 103 T CA 0.290 62.370 62.100 -0.033 0.000 1.546 103 T CB 0.468 69.308 68.868 -0.047 0.000 0.875 103 T HN -0.039 8.173 8.240 -0.048 0.000 0.578 104 E N 0.487 120.700 120.200 0.022 0.000 2.461 104 E HA 0.003 4.445 4.350 0.153 0.000 0.185 104 E C -0.557 176.112 176.600 0.115 0.000 0.942 104 E CA 0.223 56.690 56.400 0.111 0.000 1.434 104 E CB 0.520 30.313 29.700 0.155 0.000 1.899 104 E HN -0.180 8.194 8.360 0.023 0.000 0.862 105 K N 1.566 122.004 120.400 0.063 0.000 2.127 105 K HA 0.077 4.429 4.320 0.053 0.000 0.261 105 K C 0.031 176.657 176.600 0.044 0.000 1.129 105 K CA -0.815 55.501 56.287 0.047 0.000 0.993 105 K CB -1.531 30.985 32.500 0.026 0.000 1.410 105 K HN -0.187 8.088 8.250 0.043 0.000 0.380 106 T N 4.660 119.248 114.554 0.055 0.000 2.899 106 T HA 0.151 4.527 4.350 0.044 0.000 0.284 106 T C 0.173 174.890 174.700 0.029 0.000 1.004 106 T CA -0.991 61.139 62.100 0.049 0.000 1.043 106 T CB 1.694 70.605 68.868 0.071 0.000 1.013 106 T HN -0.255 8.005 8.240 0.069 0.022 0.518 107 T N 9.136 123.704 114.554 0.023 0.000 3.842 107 T HA 0.142 4.495 4.350 0.004 0.000 0.267 107 T C -1.110 173.595 174.700 0.008 0.000 1.173 107 T CA 0.888 62.994 62.100 0.011 0.000 1.142 107 T CB -0.600 68.273 68.868 0.010 0.000 1.191 107 T HN 0.356 8.613 8.240 0.028 0.000 0.895 108 T N 4.328 118.880 114.554 -0.002 0.000 2.957 108 T HA 0.104 4.441 4.350 -0.021 0.000 0.336 108 T C -1.378 173.289 174.700 -0.055 0.000 1.462 108 T CA -0.492 61.598 62.100 -0.017 0.000 1.073 108 T CB 2.546 71.421 68.868 0.010 0.000 1.319 108 T HN -0.281 7.909 8.240 -0.004 0.048 0.485 109 V N 1.630 121.482 119.914 -0.103 0.000 2.352 109 V HA 0.215 4.243 4.120 -0.154 0.000 0.253 109 V C -1.161 174.755 176.094 -0.297 0.000 1.083 109 V CA -0.104 62.079 62.300 -0.195 0.000 0.993 109 V CB -0.659 31.021 31.823 -0.237 0.000 1.111 109 V HN 0.224 8.359 8.190 -0.091 0.000 0.490 110 K N 5.952 126.231 120.400 -0.201 0.000 2.143 110 K HA 0.198 4.441 4.320 -0.128 0.000 0.272 110 K C -0.739 175.741 176.600 -0.200 0.000 1.001 110 K CA -0.819 55.384 56.287 -0.140 0.000 0.915 110 K CB 0.796 33.297 32.500 0.002 0.000 1.047 110 K HN -0.477 7.694 8.250 -0.133 0.000 0.458 111 F N 2.402 122.352 119.950 -0.001 0.000 2.375 111 F HA 0.113 4.641 4.527 0.002 0.000 0.313 111 F C 0.541 176.345 175.800 0.008 0.000 1.176 111 F CA 0.071 58.071 58.000 -0.000 0.000 1.142 111 F CB 0.793 39.787 39.000 -0.009 0.000 1.275 111 F HN 0.494 8.954 8.300 0.268 0.000 0.544 112 N N 0.000 118.831 118.700 0.219 0.000 1.763 112 N HA 0.000 4.805 4.740 0.109 0.000 0.220 112 N CA 0.000 53.125 53.050 0.125 0.000 0.885 112 N CB 0.000 38.538 38.487 0.085 0.000 1.341 112 N HN 0.000 8.550 8.380 0.283 0.000 0.667