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 1u73_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLWQFGKMIN YVMXGESGVL QYLSYGcYcG LGGQGQPTDA TDRccFVHDc DATA SEQUENCE cYGXXXKVTG cXXXXXDPKI DSYTYSKKNG DVVcGGDDXP cKKQIcEcDR DATA SEQUENCE VATTcFRDNK DTYDIKYWFY GAKXNcQEKS EPc 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 1 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.639 174.600 0.064 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 1 S CB 0.000 63.278 63.200 0.130 0.000 0.593 2 L N -0.067 121.171 121.223 0.024 0.000 2.191 2 L HA -0.034 4.306 4.340 0.001 0.000 0.212 2 L C 2.006 178.905 176.870 0.048 0.000 1.103 2 L CA 1.533 56.425 54.840 0.087 0.000 0.769 2 L CB -0.519 41.487 42.059 -0.087 0.000 0.908 2 L HN 0.769 8.999 8.230 -0.000 0.000 0.438 3 W N 0.262 121.623 121.300 0.102 0.000 2.355 3 W HA -0.194 4.467 4.660 0.001 0.000 0.309 3 W C 2.707 179.266 176.519 0.067 0.000 1.206 3 W CA 0.655 58.042 57.345 0.069 0.000 1.284 3 W CB -0.438 29.040 29.460 0.029 0.000 1.145 3 W HN 0.129 8.309 8.180 -0.000 0.000 0.502 4 Q N -0.805 119.133 119.800 0.229 0.000 2.123 4 Q HA -0.175 4.165 4.340 0.001 0.000 0.199 4 Q C 2.149 178.244 176.000 0.159 0.000 0.966 4 Q CA 1.273 57.110 55.803 0.056 0.000 0.845 4 Q CB -0.663 27.842 28.738 -0.388 0.000 0.907 4 Q HN 0.239 8.509 8.270 -0.000 0.000 0.439 5 F N 1.284 121.281 119.950 0.078 0.000 2.126 5 F HA -0.095 4.432 4.527 0.001 0.000 0.299 5 F C 2.011 177.875 175.800 0.106 0.000 1.096 5 F CA 1.667 59.735 58.000 0.114 0.000 1.255 5 F CB -0.864 38.227 39.000 0.151 0.000 0.997 5 F HN 0.013 8.313 8.300 -0.000 0.000 0.479 6 G N 0.582 109.438 108.800 0.093 0.000 2.418 6 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 6 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 6 G C 1.847 176.794 174.900 0.078 0.000 1.158 6 G CA 0.612 45.712 45.100 0.000 0.000 0.771 6 G HN 0.206 8.496 8.290 -0.000 0.000 0.545 7 K N 0.048 120.549 120.400 0.167 0.000 2.057 7 K HA 0.034 4.355 4.320 0.001 0.000 0.207 7 K C 2.579 179.320 176.600 0.235 0.000 1.049 7 K CA 0.905 57.321 56.287 0.215 0.000 0.931 7 K CB -0.462 32.217 32.500 0.298 0.000 0.714 7 K HN 0.373 8.623 8.250 -0.000 0.000 0.440 8 M N 0.294 120.026 119.600 0.221 0.000 2.067 8 M HA -0.154 4.327 4.480 0.001 0.000 0.260 8 M C 2.324 178.732 176.300 0.180 0.000 1.069 8 M CA 1.570 57.015 55.300 0.243 0.000 1.117 8 M CB -0.475 32.261 32.600 0.226 0.000 1.334 8 M HN 0.029 8.319 8.290 -0.000 0.000 0.407 9 I N 0.518 121.115 120.570 0.045 0.000 2.151 9 I HA -0.352 3.818 4.170 0.001 0.000 0.243 9 I C 2.018 178.161 176.117 0.044 0.000 1.080 9 I CA 1.235 62.526 61.300 -0.015 0.000 1.339 9 I CB -0.732 37.176 38.000 -0.154 0.000 1.039 9 I HN 0.369 8.579 8.210 -0.000 0.000 0.409 10 N N -0.003 118.747 118.700 0.084 0.000 2.244 10 N HA -0.213 4.527 4.740 0.001 0.000 0.183 10 N C 1.767 177.353 175.510 0.127 0.000 1.016 10 N CA 1.160 54.269 53.050 0.097 0.000 0.866 10 N CB -0.446 38.108 38.487 0.112 0.000 0.980 10 N HN 0.403 8.783 8.380 -0.000 0.000 0.430 11 Y N 1.289 121.623 120.300 0.057 0.000 2.200 11 Y HA -0.089 4.462 4.550 0.002 0.000 0.290 11 Y C 2.087 178.010 175.900 0.039 0.000 1.137 11 Y CA 1.113 59.249 58.100 0.059 0.000 1.163 11 Y CB -0.175 38.341 38.460 0.093 0.000 0.988 11 Y HN -0.196 8.084 8.280 -0.000 0.000 0.518 12 V N -0.028 119.905 119.914 0.033 0.000 2.500 12 V HA -0.113 4.007 4.120 0.001 0.000 0.243 12 V C 1.155 177.205 176.094 -0.074 0.000 1.039 12 V CA 0.862 63.125 62.300 -0.062 0.000 1.053 12 V CB -0.365 31.480 31.823 0.036 0.000 0.695 12 V HN 0.178 8.368 8.190 -0.000 0.000 0.463 16 E N -0.464 119.745 120.200 0.015 0.000 2.331 16 E HA -0.157 4.194 4.350 0.001 0.000 0.199 16 E C 2.049 178.671 176.600 0.037 0.000 1.008 16 E CA 1.946 58.367 56.400 0.035 0.000 0.843 16 E CB 0.044 29.762 29.700 0.030 0.000 0.761 16 E HN 0.463 8.823 8.360 -0.000 0.000 0.507 17 S N -1.383 114.326 115.700 0.016 0.000 2.548 17 S HA 0.142 4.613 4.470 0.001 0.000 0.215 17 S C 1.922 176.543 174.600 0.035 0.000 0.976 17 S CA 0.155 58.364 58.200 0.014 0.000 0.908 17 S CB 0.326 63.500 63.200 -0.044 0.000 0.781 17 S HN 0.334 8.643 8.310 -0.000 0.000 0.519 18 G N 2.722 111.556 108.800 0.055 0.000 2.631 18 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 18 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 18 G C 1.381 176.366 174.900 0.141 0.000 1.214 18 G CA 1.558 46.732 45.100 0.124 0.000 0.785 18 G HN 0.457 8.747 8.290 -0.000 0.000 0.596 19 V N 0.629 120.592 119.914 0.082 0.000 2.324 19 V HA -0.173 3.948 4.120 0.001 0.000 0.250 19 V C 2.734 178.895 176.094 0.112 0.000 1.060 19 V CA 1.842 64.179 62.300 0.062 0.000 1.042 19 V CB -0.522 31.337 31.823 0.059 0.000 0.650 19 V HN 0.344 8.534 8.190 -0.000 0.000 0.450 20 L N -0.077 121.244 121.223 0.164 0.000 2.201 20 L HA -0.152 4.189 4.340 0.001 0.000 0.212 20 L C 2.309 179.429 176.870 0.418 0.000 1.105 20 L CA 1.808 56.827 54.840 0.298 0.000 0.775 20 L CB -0.590 41.657 42.059 0.314 0.000 0.913 20 L HN 0.433 8.663 8.230 -0.000 0.000 0.440 21 Q N -2.835 117.076 119.800 0.185 0.000 2.339 21 Q HA -0.039 4.301 4.340 0.001 0.000 0.205 21 Q C 1.465 177.407 176.000 -0.095 0.000 0.925 21 Q CA 1.043 56.864 55.803 0.031 0.000 0.898 21 Q CB 0.057 28.551 28.738 -0.407 0.000 1.013 21 Q HN 0.500 8.770 8.270 -0.000 0.000 0.504 22 Y N -0.169 120.116 120.300 -0.026 0.000 2.539 22 Y HA 0.151 4.702 4.550 0.001 0.000 0.284 22 Y C 1.666 177.466 175.900 -0.166 0.000 1.134 22 Y CA 0.159 58.111 58.100 -0.247 0.000 1.251 22 Y CB 0.421 38.477 38.460 -0.673 0.000 1.260 22 Y HN -0.071 8.209 8.280 -0.000 0.000 0.528 23 L N 0.170 121.404 121.223 0.018 0.000 2.622 23 L HA -0.041 4.299 4.340 0.001 0.000 0.233 23 L C 0.862 177.686 176.870 -0.077 0.000 1.156 23 L CA 1.170 56.006 54.840 -0.007 0.000 0.866 23 L CB -0.407 41.637 42.059 -0.025 0.000 0.980 23 L HN 0.224 8.454 8.230 -0.000 0.000 0.448 24 S N -2.749 112.844 115.700 -0.178 0.000 2.809 24 S HA 0.166 4.637 4.470 0.001 0.000 0.248 24 S C -0.464 173.963 174.600 -0.288 0.000 1.071 24 S CA -0.620 57.296 58.200 -0.473 0.000 1.059 24 S CB -0.122 62.249 63.200 -1.381 0.000 0.923 24 S HN 0.205 8.515 8.310 -0.000 0.000 0.516 25 Y N 1.976 122.174 120.300 -0.169 0.000 2.420 25 Y HA 0.603 5.153 4.550 -0.001 0.000 0.334 25 Y C 1.027 176.889 175.900 -0.063 0.000 1.094 25 Y CA 0.898 58.941 58.100 -0.095 0.000 1.126 25 Y CB 0.973 39.365 38.460 -0.114 0.000 1.217 25 Y HN 0.579 8.859 8.280 -0.000 0.000 0.462 26 G N 2.202 110.737 108.800 -0.441 0.000 2.574 26 G HA2 -0.330 3.630 3.960 0.001 0.000 0.282 26 G HA3 -0.330 3.630 3.960 0.001 0.000 0.282 26 G C 0.528 175.401 174.900 -0.044 0.000 1.257 26 G CA 0.153 45.043 45.100 -0.349 0.000 0.956 26 G HN 0.916 9.206 8.290 -0.000 0.000 0.560 27 c N -1.252 117.370 118.600 0.037 0.000 3.070 27 c HA 0.506 5.076 4.570 0.001 0.000 0.280 27 c C 1.573 175.538 174.090 -0.208 0.000 1.264 27 c CA 0.867 57.185 56.329 -0.019 0.000 1.690 27 c CB -0.886 41.622 42.510 -0.003 0.000 2.049 27 c HN 0.496 8.726 8.230 -0.000 0.000 0.636 28 Y N -2.293 118.074 120.300 0.110 0.000 2.448 28 Y HA 0.149 4.699 4.550 0.000 0.000 0.257 28 Y C 2.146 178.136 175.900 0.149 0.000 1.089 28 Y CA -0.110 58.077 58.100 0.145 0.000 1.245 28 Y CB -0.454 38.137 38.460 0.218 0.000 1.282 28 Y HN 0.178 8.458 8.280 -0.000 0.000 0.529 29 c N 0.627 119.390 118.600 0.273 0.000 2.430 29 c HA 0.065 4.636 4.570 0.001 0.000 0.288 29 c C 2.043 176.235 174.090 0.169 0.000 1.448 29 c CA 0.915 57.395 56.329 0.251 0.000 1.784 29 c CB -1.617 41.032 42.510 0.233 0.000 1.776 29 c HN 0.614 8.844 8.230 -0.000 0.000 0.547 30 G N -0.585 108.275 108.800 0.099 0.000 2.582 30 G HA2 0.551 4.512 3.960 0.001 0.000 0.232 30 G HA3 0.551 4.512 3.960 0.001 0.000 0.232 30 G C -0.552 174.400 174.900 0.088 0.000 1.458 30 G CA -0.324 44.810 45.100 0.056 0.000 1.062 30 G HN 0.293 8.583 8.290 -0.000 0.000 0.566 31 L N -1.347 119.909 121.223 0.055 0.000 2.333 31 L HA 0.566 4.907 4.340 0.001 0.000 0.263 31 L C 0.982 177.871 176.870 0.031 0.000 1.014 31 L CA -0.108 54.773 54.840 0.068 0.000 0.820 31 L CB 2.133 44.244 42.059 0.087 0.000 1.352 31 L HN 0.974 9.204 8.230 -0.000 0.000 0.421 32 G N 1.444 110.270 108.800 0.044 0.000 2.314 32 G HA2 -0.186 3.774 3.960 0.001 0.000 0.292 32 G HA3 -0.186 3.774 3.960 0.001 0.000 0.292 32 G C 0.382 175.251 174.900 -0.052 0.000 1.059 32 G CA 0.135 45.247 45.100 0.019 0.000 0.982 32 G HN 0.994 9.284 8.290 -0.000 0.000 0.505 33 G N -0.682 108.048 108.800 -0.116 0.000 2.491 33 G HA2 0.601 4.562 3.960 0.001 0.000 0.242 33 G HA3 0.601 4.562 3.960 0.001 0.000 0.242 33 G C 0.208 174.800 174.900 -0.513 0.000 1.266 33 G CA 0.438 45.207 45.100 -0.552 0.000 0.844 33 G HN 1.190 9.480 8.290 -0.000 0.000 0.571 34 Q N 0.545 120.061 119.800 -0.475 0.000 2.416 34 Q HA 0.744 5.085 4.340 0.001 0.000 0.279 34 Q C 0.350 176.277 176.000 -0.121 0.000 1.101 34 Q CA -0.490 55.215 55.803 -0.162 0.000 0.830 34 Q CB 1.947 30.638 28.738 -0.079 0.000 1.402 34 Q HN 1.734 10.004 8.270 -0.000 0.000 0.445 35 G N 0.748 109.592 108.800 0.074 0.000 2.584 35 G HA2 -0.174 3.786 3.960 0.001 0.000 0.229 35 G HA3 -0.174 3.786 3.960 0.001 0.000 0.229 35 G C -1.088 173.960 174.900 0.247 0.000 1.320 35 G CA -0.472 44.699 45.100 0.118 0.000 0.891 35 G HN 0.646 8.936 8.290 -0.000 0.000 0.573 36 Q N 0.493 120.393 119.800 0.166 0.000 2.256 36 Q HA 0.507 4.847 4.340 0.001 0.000 0.257 36 Q C -2.387 173.673 176.000 0.099 0.000 0.936 36 Q CA -1.645 54.214 55.803 0.093 0.000 0.903 36 Q CB 1.432 30.178 28.738 0.013 0.000 1.263 36 Q HN 0.336 8.606 8.270 -0.000 0.000 0.440 37 P HA -0.049 4.371 4.420 -0.000 0.000 0.265 37 P C 0.814 178.027 177.300 -0.145 0.000 1.193 37 P CA 0.449 63.514 63.100 -0.058 0.000 0.765 37 P CB 0.635 32.169 31.700 -0.277 0.000 0.823 38 T N -0.915 113.479 114.554 -0.266 0.000 2.857 38 T HA -0.022 4.328 4.350 0.001 0.000 0.266 38 T C 0.473 174.865 174.700 -0.513 0.000 1.048 38 T CA 1.075 62.814 62.100 -0.602 0.000 1.139 38 T CB -0.382 67.624 68.868 -1.437 0.000 0.874 38 T HN 0.541 8.781 8.240 -0.000 0.000 0.455 39 D N -0.807 119.408 120.400 -0.307 0.000 2.992 39 D HA 0.508 5.149 4.640 0.001 0.000 0.349 39 D C 1.278 177.564 176.300 -0.024 0.000 1.393 39 D CA -0.127 53.793 54.000 -0.133 0.000 0.887 39 D CB 0.759 41.509 40.800 -0.082 0.000 1.447 39 D HN 0.075 8.445 8.370 -0.000 0.000 0.524 40 A N -0.130 122.708 122.820 0.029 0.000 1.883 40 A HA -0.104 4.217 4.320 0.001 0.000 0.217 40 A C 2.004 179.657 177.584 0.115 0.000 1.186 40 A CA 2.933 55.006 52.037 0.060 0.000 0.624 40 A CB -1.450 17.591 19.000 0.068 0.000 0.822 40 A HN 0.606 8.756 8.150 -0.000 0.000 0.444 41 T N -0.383 114.256 114.554 0.142 0.000 2.746 41 T HA -0.145 4.206 4.350 0.001 0.000 0.267 41 T C 1.708 176.564 174.700 0.260 0.000 1.039 41 T CA 1.691 63.905 62.100 0.190 0.000 1.142 41 T CB -0.407 68.441 68.868 -0.034 0.000 0.866 41 T HN 0.577 8.818 8.240 -0.000 0.000 0.444 42 D N 0.566 121.115 120.400 0.248 0.000 2.178 42 D HA -0.079 4.561 4.640 0.001 0.000 0.202 42 D C 2.264 178.696 176.300 0.221 0.000 0.974 42 D CA 0.712 54.870 54.000 0.263 0.000 0.841 42 D CB -0.105 40.761 40.800 0.110 0.000 0.953 42 D HN 0.109 8.479 8.370 -0.000 0.000 0.478 43 R N -0.226 120.353 120.500 0.132 0.000 2.120 43 R HA -0.044 4.296 4.340 0.001 0.000 0.234 43 R C 2.111 178.515 176.300 0.174 0.000 1.123 43 R CA 1.350 57.510 56.100 0.099 0.000 0.975 43 R CB -0.987 29.331 30.300 0.030 0.000 0.866 43 R HN 0.231 8.501 8.270 -0.000 0.000 0.446 44 c N -0.976 117.742 118.600 0.198 0.000 2.425 44 c HA -0.104 4.466 4.570 0.001 0.000 0.277 44 c C 2.751 176.945 174.090 0.173 0.000 1.280 44 c CA 0.854 57.275 56.329 0.153 0.000 1.744 44 c CB -1.097 41.520 42.510 0.178 0.000 1.989 44 c HN 0.669 8.899 8.230 -0.000 0.000 0.491 45 c N -0.420 118.364 118.600 0.307 0.000 2.464 45 c HA -0.020 4.551 4.570 0.001 0.000 0.278 45 c C 2.366 176.599 174.090 0.239 0.000 1.375 45 c CA 0.280 56.795 56.329 0.310 0.000 1.761 45 c CB -1.636 41.117 42.510 0.405 0.000 1.944 45 c HN 0.665 8.895 8.230 -0.000 0.000 0.509 46 F N 1.854 121.809 119.950 0.008 0.000 2.102 46 F HA -0.133 4.395 4.527 0.001 0.000 0.298 46 F C 2.245 177.966 175.800 -0.132 0.000 1.105 46 F CA 1.720 59.568 58.000 -0.254 0.000 1.239 46 F CB -0.552 38.180 39.000 -0.447 0.000 0.991 46 F HN 0.015 8.315 8.300 -0.000 0.000 0.474 47 V N 0.496 120.402 119.914 -0.013 0.000 2.407 47 V HA -0.337 3.783 4.120 0.001 0.000 0.248 47 V C 2.589 178.602 176.094 -0.135 0.000 1.055 47 V CA 2.304 64.550 62.300 -0.090 0.000 1.049 47 V CB -1.062 30.772 31.823 0.018 0.000 0.662 47 V HN 0.540 8.730 8.190 -0.000 0.000 0.455 48 H N 0.141 119.099 119.070 -0.186 0.000 2.352 48 H HA -0.205 4.352 4.556 0.001 0.000 0.299 48 H C 2.133 177.243 175.328 -0.363 0.000 1.097 48 H CA 2.304 58.180 56.048 -0.287 0.000 1.311 48 H CB 0.026 29.610 29.762 -0.296 0.000 1.377 48 H HN 0.466 8.746 8.280 -0.000 0.000 0.504 49 D N -0.252 119.989 120.400 -0.265 0.000 2.097 49 D HA -0.143 4.498 4.640 0.001 0.000 0.195 49 D C 2.566 178.717 176.300 -0.248 0.000 0.989 49 D CA 1.597 55.441 54.000 -0.259 0.000 0.827 49 D CB -0.357 40.375 40.800 -0.114 0.000 0.966 49 D HN 0.347 8.717 8.370 -0.000 0.000 0.456 50 c N -0.246 118.149 118.600 -0.343 0.000 2.425 50 c HA -0.123 4.447 4.570 0.001 0.000 0.277 50 c C 2.986 176.977 174.090 -0.165 0.000 1.280 50 c CA 0.037 56.199 56.329 -0.279 0.000 1.744 50 c CB -0.977 41.316 42.510 -0.362 0.000 1.989 50 c HN 0.548 8.778 8.230 -0.000 0.000 0.491 51 c N -0.285 118.213 118.600 -0.169 0.000 2.429 51 c HA -0.129 4.442 4.570 0.001 0.000 0.277 51 c C 2.612 176.682 174.090 -0.034 0.000 1.262 51 c CA 0.973 57.236 56.329 -0.109 0.000 1.733 51 c CB -1.507 40.925 42.510 -0.130 0.000 2.010 51 c HN 0.647 8.877 8.230 -0.000 0.000 0.483 52 Y N 1.492 121.606 120.300 -0.309 0.000 2.274 52 Y HA 0.124 4.675 4.550 0.002 0.000 0.290 52 Y C 2.058 177.857 175.900 -0.169 0.000 1.145 52 Y CA 0.719 58.659 58.100 -0.266 0.000 1.203 52 Y CB -1.351 36.925 38.460 -0.307 0.000 0.984 52 Y HN 0.427 8.707 8.280 -0.000 0.000 0.533 58 V N 2.737 122.605 119.914 -0.077 0.000 2.455 58 V HA 0.204 4.325 4.120 0.001 0.000 0.273 58 V C 0.015 176.062 176.094 -0.078 0.000 1.045 58 V CA 0.457 62.701 62.300 -0.095 0.000 0.976 58 V CB 1.152 32.881 31.823 -0.157 0.000 0.993 58 V HN 0.110 8.300 8.190 -0.000 0.000 0.475 59 T N 3.811 118.328 114.554 -0.062 0.000 2.824 59 T HA 0.647 4.997 4.350 0.001 0.000 0.282 59 T C 0.871 175.545 174.700 -0.043 0.000 0.993 59 T CA 0.411 62.483 62.100 -0.048 0.000 0.967 59 T CB 1.503 70.349 68.868 -0.036 0.000 0.960 59 T HN 1.100 9.340 8.240 -0.000 0.000 0.441 60 G N 1.284 110.061 108.800 -0.039 0.000 2.253 60 G HA2 -0.207 3.753 3.960 0.001 0.000 0.209 60 G HA3 -0.207 3.753 3.960 0.001 0.000 0.209 60 G C 0.354 175.233 174.900 -0.034 0.000 0.997 60 G CA 0.016 45.096 45.100 -0.032 0.000 0.640 60 G HN 1.295 9.585 8.290 -0.000 0.000 0.496 68 P HA -0.034 4.386 4.420 -0.000 0.000 0.221 68 P C 1.195 178.214 177.300 -0.467 0.000 1.150 68 P CA 0.788 63.483 63.100 -0.674 0.000 0.800 68 P CB 0.509 31.351 31.700 -1.431 0.000 0.787 69 K N -0.519 119.764 120.400 -0.194 0.000 2.098 69 K HA -0.010 4.311 4.320 0.001 0.000 0.203 69 K C 1.539 178.133 176.600 -0.010 0.000 1.051 69 K CA 1.067 57.354 56.287 0.000 0.000 0.957 69 K CB -0.035 32.490 32.500 0.042 0.000 0.738 69 K HN -0.058 8.192 8.250 -0.000 0.000 0.447 70 I N 1.098 121.662 120.570 -0.010 0.000 3.039 70 I HA 0.033 4.204 4.170 0.001 0.000 0.270 70 I C 0.024 176.168 176.117 0.045 0.000 1.150 70 I CA 0.224 61.552 61.300 0.047 0.000 1.448 70 I CB -0.732 37.300 38.000 0.053 0.000 1.197 70 I HN 0.040 8.250 8.210 -0.000 0.000 0.450 71 D N 2.497 122.894 120.400 -0.004 0.000 2.455 71 D HA 0.076 4.717 4.640 0.001 0.000 0.241 71 D C 0.223 176.497 176.300 -0.042 0.000 1.138 71 D CA 0.503 54.498 54.000 -0.008 0.000 0.877 71 D CB 0.865 41.656 40.800 -0.015 0.000 1.187 71 D HN -0.026 8.344 8.370 -0.000 0.000 0.451 72 S N 1.140 116.813 115.700 -0.046 0.000 2.554 72 S HA 0.458 4.928 4.470 0.001 0.000 0.278 72 S C -0.299 174.262 174.600 -0.065 0.000 1.242 72 S CA -0.745 57.370 58.200 -0.141 0.000 1.051 72 S CB 0.532 63.692 63.200 -0.066 0.000 0.986 72 S HN 0.365 8.675 8.310 -0.000 0.000 0.502 73 Y N -0.730 119.611 120.300 0.067 0.000 2.686 73 Y HA 0.786 5.336 4.550 0.001 0.000 0.330 73 Y C -0.109 175.883 175.900 0.153 0.000 1.082 73 Y CA -1.594 56.548 58.100 0.070 0.000 1.158 73 Y CB -0.164 38.312 38.460 0.027 0.000 1.333 73 Y HN 0.355 8.635 8.280 -0.000 0.000 0.519 74 T N 2.382 117.214 114.554 0.462 0.000 2.771 74 T HA 0.561 4.911 4.350 0.001 0.000 0.281 74 T C -1.392 173.574 174.700 0.442 0.000 0.982 74 T CA -0.461 61.856 62.100 0.361 0.000 0.978 74 T CB -0.090 68.882 68.868 0.173 0.000 0.930 74 T HN 0.745 8.985 8.240 -0.000 0.000 0.447 75 Y N 0.044 120.447 120.300 0.171 0.000 2.750 75 Y HA 0.741 5.291 4.550 0.001 0.000 0.335 75 Y C -0.990 174.943 175.900 0.055 0.000 1.252 75 Y CA -1.353 56.809 58.100 0.104 0.000 1.064 75 Y CB 0.931 39.485 38.460 0.158 0.000 1.321 75 Y HN 0.623 8.903 8.280 -0.000 0.000 0.451 76 S N 0.398 115.942 115.700 -0.260 0.000 2.556 76 S HA 0.637 5.107 4.470 0.001 0.000 0.271 76 S C -1.921 172.514 174.600 -0.275 0.000 1.135 76 S CA -1.263 56.700 58.200 -0.394 0.000 0.858 76 S CB 2.183 65.264 63.200 -0.197 0.000 1.114 76 S HN 0.680 8.990 8.310 -0.000 0.000 0.468 77 K N 1.254 121.407 120.400 -0.411 0.000 2.316 77 K HA 0.560 4.881 4.320 0.001 0.000 0.267 77 K C -0.829 175.508 176.600 -0.438 0.000 1.025 77 K CA -0.460 55.450 56.287 -0.629 0.000 0.896 77 K CB 1.477 33.250 32.500 -1.212 0.000 1.124 77 K HN 0.653 8.903 8.250 -0.000 0.000 0.451 78 K N 2.296 122.629 120.400 -0.112 0.000 2.542 78 K HA 0.176 4.497 4.320 0.001 0.000 0.259 78 K C -0.949 175.766 176.600 0.192 0.000 0.932 78 K CA -0.536 55.790 56.287 0.064 0.000 0.820 78 K CB 1.097 33.599 32.500 0.005 0.000 1.345 78 K HN 0.695 8.945 8.250 -0.000 0.000 0.432 79 N N 2.402 121.216 118.700 0.189 0.000 2.716 79 N HA -0.271 4.469 4.740 0.001 0.000 0.250 79 N C 0.410 176.001 175.510 0.136 0.000 1.033 79 N CA 0.651 53.780 53.050 0.132 0.000 0.727 79 N CB -0.827 37.706 38.487 0.077 0.000 0.950 79 N HN 1.042 9.422 8.380 -0.000 0.000 0.541 80 G N -1.029 107.889 108.800 0.197 0.000 2.189 80 G HA2 -0.310 3.650 3.960 0.001 0.000 0.267 80 G HA3 -0.310 3.650 3.960 0.001 0.000 0.267 80 G C -0.223 174.787 174.900 0.184 0.000 0.975 80 G CA 0.906 46.026 45.100 0.034 0.000 0.644 80 G HN 0.619 8.909 8.290 -0.000 0.000 0.537 81 D N -0.851 119.715 120.400 0.278 0.000 2.392 81 D HA 0.624 5.265 4.640 0.001 0.000 0.246 81 D C -0.359 176.079 176.300 0.230 0.000 1.013 81 D CA -0.522 53.601 54.000 0.204 0.000 0.993 81 D CB 2.331 43.198 40.800 0.111 0.000 1.219 81 D HN 0.075 8.445 8.370 -0.000 0.000 0.538 82 V N 1.077 121.088 119.914 0.160 0.000 2.487 82 V HA 0.319 4.440 4.120 0.001 0.000 0.298 82 V C -0.232 175.922 176.094 0.100 0.000 1.028 82 V CA -0.690 61.699 62.300 0.148 0.000 0.860 82 V CB 1.933 33.868 31.823 0.186 0.000 0.991 82 V HN 0.297 8.487 8.190 -0.000 0.000 0.427 83 V N 3.615 123.584 119.914 0.092 0.000 2.540 83 V HA 0.442 4.562 4.120 0.001 0.000 0.302 83 V C -0.098 176.044 176.094 0.081 0.000 1.035 83 V CA -0.551 61.785 62.300 0.059 0.000 0.873 83 V CB 1.804 33.645 31.823 0.031 0.000 0.992 83 V HN 0.955 9.145 8.190 -0.000 0.000 0.428 84 c N 3.643 122.265 118.600 0.036 0.000 2.370 84 c HA 0.966 5.537 4.570 0.001 0.000 0.354 84 c C 1.109 175.212 174.090 0.021 0.000 1.218 84 c CA 0.326 56.664 56.329 0.016 0.000 2.154 84 c CB 0.570 43.031 42.510 -0.081 0.000 2.391 84 c HN 1.168 9.398 8.230 -0.000 0.000 0.540 85 G N 0.085 108.911 108.800 0.043 0.000 2.896 85 G HA2 0.815 4.776 3.960 0.001 0.000 0.247 85 G HA3 0.815 4.776 3.960 0.001 0.000 0.247 85 G C -0.381 174.548 174.900 0.048 0.000 1.187 85 G CA 0.381 45.503 45.100 0.036 0.000 0.837 85 G HN 1.755 10.044 8.290 -0.000 0.000 0.559 86 G N -1.320 107.509 108.800 0.049 0.000 2.603 86 G HA2 0.086 4.046 3.960 0.001 0.000 0.686 86 G HA3 0.086 4.046 3.960 0.001 0.000 0.686 86 G C -0.314 174.605 174.900 0.032 0.000 1.286 86 G CA 0.479 45.611 45.100 0.053 0.000 0.871 86 G HN 0.595 8.885 8.290 -0.000 0.000 0.568 87 D N -0.587 119.831 120.400 0.030 0.000 2.423 87 D HA 0.106 4.747 4.640 0.001 0.000 0.208 87 D C 0.611 176.920 176.300 0.015 0.000 1.068 87 D CA 0.413 54.424 54.000 0.018 0.000 0.860 87 D CB 0.638 41.447 40.800 0.016 0.000 0.992 87 D HN 0.428 8.798 8.370 -0.000 0.000 0.504 91 c N 1.139 119.728 118.600 -0.020 0.000 2.453 91 c HA -0.017 4.553 4.570 0.001 0.000 0.277 91 c C 2.211 176.283 174.090 -0.030 0.000 1.262 91 c CA 1.502 57.812 56.329 -0.031 0.000 1.718 91 c CB -0.550 41.943 42.510 -0.029 0.000 2.031 91 c HN 0.261 8.491 8.230 -0.000 0.000 0.480 92 K N 0.347 120.749 120.400 0.002 0.000 2.148 92 K HA -0.143 4.177 4.320 0.001 0.000 0.204 92 K C 2.206 178.819 176.600 0.022 0.000 1.050 92 K CA 1.137 57.453 56.287 0.048 0.000 0.942 92 K CB -0.257 32.300 32.500 0.096 0.000 0.724 92 K HN 0.489 8.739 8.250 -0.000 0.000 0.446 93 K N 1.555 121.947 120.400 -0.013 0.000 2.097 93 K HA -0.168 4.153 4.320 0.001 0.000 0.206 93 K C 2.041 178.573 176.600 -0.113 0.000 1.049 93 K CA 1.254 57.502 56.287 -0.065 0.000 0.933 93 K CB 0.151 32.628 32.500 -0.039 0.000 0.717 93 K HN 0.160 8.410 8.250 -0.000 0.000 0.442 94 Q N 0.282 120.030 119.800 -0.087 0.000 2.124 94 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 94 Q C 2.104 178.025 176.000 -0.132 0.000 0.977 94 Q CA 1.507 57.251 55.803 -0.098 0.000 0.850 94 Q CB -0.097 28.592 28.738 -0.082 0.000 0.901 94 Q HN 0.401 8.671 8.270 -0.000 0.000 0.429 95 I N 0.024 120.510 120.570 -0.140 0.000 2.142 95 I HA -0.331 3.839 4.170 0.001 0.000 0.240 95 I C 2.730 178.717 176.117 -0.217 0.000 1.078 95 I CA 0.745 61.947 61.300 -0.163 0.000 1.343 95 I CB -0.527 37.436 38.000 -0.061 0.000 1.046 95 I HN 0.362 8.572 8.210 -0.000 0.000 0.405 96 c N 1.382 119.682 118.600 -0.500 0.000 2.413 96 c HA -0.158 4.413 4.570 0.001 0.000 0.277 96 c C 2.825 176.668 174.090 -0.412 0.000 1.265 96 c CA 1.192 56.949 56.329 -0.952 0.000 1.752 96 c CB -1.004 40.833 42.510 -1.122 0.000 1.998 96 c HN 0.443 8.673 8.230 -0.000 0.000 0.489 97 E N -0.121 119.931 120.200 -0.248 0.000 2.072 97 E HA -0.159 4.192 4.350 0.001 0.000 0.191 97 E C 2.298 178.834 176.600 -0.108 0.000 0.985 97 E CA 1.571 57.884 56.400 -0.144 0.000 0.801 97 E CB -0.748 28.889 29.700 -0.106 0.000 0.750 97 E HN 0.765 9.125 8.360 -0.000 0.000 0.452 98 c N 1.365 119.907 118.600 -0.096 0.000 2.413 98 c HA -0.138 4.433 4.570 0.001 0.000 0.276 98 c C 2.289 176.367 174.090 -0.021 0.000 1.248 98 c CA 0.708 57.001 56.329 -0.060 0.000 1.742 98 c CB -0.797 41.696 42.510 -0.029 0.000 2.017 98 c HN 0.392 8.622 8.230 -0.000 0.000 0.481 99 D N 0.449 120.815 120.400 -0.057 0.000 2.097 99 D HA -0.113 4.528 4.640 0.001 0.000 0.197 99 D C 2.337 178.646 176.300 0.015 0.000 0.984 99 D CA 1.216 55.143 54.000 -0.121 0.000 0.826 99 D CB -0.490 40.289 40.800 -0.034 0.000 0.973 99 D HN 0.651 9.021 8.370 -0.000 0.000 0.460 100 R N 0.602 121.085 120.500 -0.028 0.000 2.092 100 R HA -0.026 4.314 4.340 0.001 0.000 0.231 100 R C 1.982 178.261 176.300 -0.035 0.000 1.119 100 R CA 0.960 57.060 56.100 -0.000 0.000 0.970 100 R CB -0.761 29.529 30.300 -0.016 0.000 0.864 100 R HN 0.021 8.291 8.270 -0.000 0.000 0.440 101 V N 1.684 121.562 119.914 -0.059 0.000 2.427 101 V HA -0.182 3.938 4.120 0.001 0.000 0.248 101 V C 2.713 178.718 176.094 -0.149 0.000 1.051 101 V CA 1.898 64.150 62.300 -0.080 0.000 1.048 101 V CB -0.608 31.176 31.823 -0.065 0.000 0.666 101 V HN 0.589 8.779 8.190 -0.000 0.000 0.456 102 A N 0.463 123.177 122.820 -0.177 0.000 1.898 102 A HA -0.231 4.089 4.320 0.001 0.000 0.216 102 A C 2.530 179.613 177.584 -0.834 0.000 1.181 102 A CA 2.483 54.268 52.037 -0.420 0.000 0.620 102 A CB -0.932 17.846 19.000 -0.371 0.000 0.819 102 A HN 0.605 8.755 8.150 -0.000 0.000 0.442 103 T N -1.521 112.776 114.554 -0.430 0.000 2.857 103 T HA -0.147 4.203 4.350 0.001 0.000 0.266 103 T C 1.862 176.406 174.700 -0.260 0.000 1.048 103 T CA 2.320 64.177 62.100 -0.404 0.000 1.139 103 T CB -1.095 67.749 68.868 -0.041 0.000 0.874 103 T HN 0.581 8.821 8.240 -0.000 0.000 0.455 104 T N -1.201 113.254 114.554 -0.165 0.000 2.995 104 T HA -0.040 4.311 4.350 0.001 0.000 0.269 104 T C 2.267 176.908 174.700 -0.099 0.000 1.091 104 T CA 0.845 62.893 62.100 -0.088 0.000 1.128 104 T CB -1.296 67.545 68.868 -0.045 0.000 0.891 104 T HN 0.531 8.771 8.240 -0.000 0.000 0.492 105 c N 0.574 119.062 118.600 -0.187 0.000 2.440 105 c HA 0.077 4.647 4.570 0.001 0.000 0.278 105 c C 2.255 176.341 174.090 -0.007 0.000 1.295 105 c CA 0.036 56.293 56.329 -0.120 0.000 1.738 105 c CB -1.937 40.467 42.510 -0.177 0.000 1.987 105 c HN 0.516 8.746 8.230 -0.000 0.000 0.492 106 F N 1.406 121.285 119.950 -0.119 0.000 2.102 106 F HA -0.022 4.505 4.527 0.001 0.000 0.298 106 F C 2.608 178.325 175.800 -0.138 0.000 1.105 106 F CA 1.742 59.611 58.000 -0.219 0.000 1.239 106 F CB -1.352 37.239 39.000 -0.680 0.000 0.991 106 F HN 0.269 8.569 8.300 -0.000 0.000 0.474 107 R N 0.605 121.139 120.500 0.056 0.000 2.083 107 R HA -0.170 4.170 4.340 0.001 0.000 0.237 107 R C 1.793 178.119 176.300 0.044 0.000 1.137 107 R CA 1.998 58.114 56.100 0.027 0.000 0.951 107 R CB -0.395 29.902 30.300 -0.005 0.000 0.851 107 R HN 0.153 8.423 8.270 -0.000 0.000 0.434 108 D N 0.188 120.611 120.400 0.038 0.000 2.178 108 D HA -0.129 4.512 4.640 0.001 0.000 0.201 108 D C 0.637 176.974 176.300 0.062 0.000 0.980 108 D CA 1.024 55.048 54.000 0.039 0.000 0.842 108 D CB -0.182 40.634 40.800 0.026 0.000 0.948 108 D HN 0.341 8.711 8.370 -0.000 0.000 0.472 109 N N 0.799 119.558 118.700 0.098 0.000 2.238 109 N HA 0.001 4.742 4.740 0.001 0.000 0.222 109 N C 1.407 177.005 175.510 0.146 0.000 1.133 109 N CA -0.045 53.075 53.050 0.117 0.000 0.854 109 N CB 0.757 39.326 38.487 0.136 0.000 1.041 109 N HN 0.407 8.787 8.380 -0.000 0.000 0.510 110 K N 0.176 120.657 120.400 0.134 0.000 2.211 110 K HA -0.111 4.210 4.320 0.001 0.000 0.204 110 K C 0.462 177.136 176.600 0.123 0.000 1.047 110 K CA 1.137 57.509 56.287 0.141 0.000 0.935 110 K CB 0.076 32.624 32.500 0.080 0.000 0.728 110 K HN -0.159 8.091 8.250 -0.000 0.000 0.452 111 D N 1.518 121.974 120.400 0.094 0.000 2.263 111 D HA -0.096 4.545 4.640 0.001 0.000 0.208 111 D C 1.511 177.871 176.300 0.100 0.000 0.971 111 D CA 1.772 55.820 54.000 0.080 0.000 0.867 111 D CB 0.045 40.879 40.800 0.058 0.000 0.929 111 D HN 0.589 8.959 8.370 -0.000 0.000 0.492 112 T N -3.112 111.517 114.554 0.125 0.000 3.092 112 T HA 0.041 4.392 4.350 0.001 0.000 0.258 112 T C 0.581 175.386 174.700 0.176 0.000 1.031 112 T CA -0.662 61.517 62.100 0.131 0.000 0.925 112 T CB -0.514 68.419 68.868 0.109 0.000 1.036 112 T HN -0.029 8.211 8.240 -0.000 0.000 0.544 113 Y N 2.917 123.255 120.300 0.063 0.000 2.597 113 Y HA 0.357 4.907 4.550 -0.001 0.000 0.336 113 Y C -0.279 175.690 175.900 0.116 0.000 1.216 113 Y CA -0.290 57.838 58.100 0.045 0.000 1.463 113 Y CB 0.452 38.857 38.460 -0.093 0.000 1.303 113 Y HN 0.237 8.517 8.280 -0.000 0.000 0.576 114 D N 5.142 125.499 120.400 -0.071 0.000 2.736 114 D HA 0.134 4.775 4.640 0.001 0.000 0.243 114 D C 0.218 176.467 176.300 -0.084 0.000 1.304 114 D CA -0.559 53.449 54.000 0.013 0.000 0.934 114 D CB 0.607 41.401 40.800 -0.009 0.000 1.382 114 D HN 0.434 8.804 8.370 -0.000 0.000 0.571 115 I N 2.389 123.005 120.570 0.076 0.000 2.800 115 I HA -0.063 4.107 4.170 0.001 0.000 0.266 115 I C 1.918 178.082 176.117 0.078 0.000 1.249 115 I CA 1.023 62.415 61.300 0.153 0.000 1.458 115 I CB -0.657 37.419 38.000 0.126 0.000 1.093 115 I HN 0.395 8.605 8.210 -0.000 0.000 0.466 116 K N 0.453 120.755 120.400 -0.162 0.000 2.209 116 K HA -0.169 4.152 4.320 0.001 0.000 0.204 116 K C 1.209 177.561 176.600 -0.414 0.000 1.048 116 K CA 1.400 57.504 56.287 -0.306 0.000 0.940 116 K CB -0.161 32.008 32.500 -0.552 0.000 0.729 116 K HN 0.450 8.700 8.250 -0.000 0.000 0.451 117 Y N -1.477 118.592 120.300 -0.385 0.000 2.457 117 Y HA 0.107 4.658 4.550 0.002 0.000 0.263 117 Y C 0.004 175.516 175.900 -0.646 0.000 1.164 117 Y CA -0.915 56.678 58.100 -0.844 0.000 1.274 117 Y CB -0.252 37.337 38.460 -1.451 0.000 1.097 117 Y HN 0.151 8.431 8.280 -0.000 0.000 0.523 118 W N 0.821 121.965 121.300 -0.260 0.000 2.304 118 W HA 0.312 4.973 4.660 0.001 0.000 0.313 118 W C -0.351 176.281 176.519 0.189 0.000 1.323 118 W CA -1.149 56.214 57.345 0.030 0.000 1.223 118 W CB -0.111 29.474 29.460 0.209 0.000 1.237 118 W HN 0.163 8.343 8.180 -0.000 0.000 0.535 119 F N 5.338 125.083 119.950 -0.342 0.000 2.969 119 F HA -0.344 4.183 4.527 -0.000 0.000 0.273 119 F C 0.196 175.923 175.800 -0.122 0.000 0.986 119 F CA 0.606 58.378 58.000 -0.379 0.000 0.926 119 F CB -2.104 36.446 39.000 -0.749 0.000 0.887 119 F HN 0.384 8.684 8.300 -0.000 0.000 0.816 120 Y N 1.072 121.319 120.300 -0.090 0.000 2.457 120 Y HA 0.443 4.994 4.550 0.000 0.000 0.341 120 Y C 1.160 177.034 175.900 -0.045 0.000 1.240 120 Y CA -0.145 57.923 58.100 -0.054 0.000 1.437 120 Y CB 0.572 38.996 38.460 -0.059 0.000 1.328 120 Y HN 0.221 8.501 8.280 -0.000 0.000 0.588 121 G N 2.312 110.994 108.800 -0.196 0.000 2.503 121 G HA2 0.399 4.359 3.960 0.001 0.000 0.257 121 G HA3 0.399 4.359 3.960 0.001 0.000 0.257 121 G C 0.556 175.352 174.900 -0.173 0.000 1.214 121 G CA -0.110 44.890 45.100 -0.167 0.000 0.839 121 G HN 1.003 9.293 8.290 -0.000 0.000 0.559 122 A N 1.409 124.170 122.820 -0.099 0.000 1.972 122 A HA 0.021 4.341 4.320 0.001 0.000 0.219 122 A C 1.746 179.269 177.584 -0.103 0.000 1.169 122 A CA 1.354 53.342 52.037 -0.082 0.000 0.635 122 A CB -0.306 18.659 19.000 -0.059 0.000 0.810 122 A HN 0.629 8.779 8.150 -0.000 0.000 0.446 126 c N 1.484 120.037 118.600 -0.078 0.000 2.884 126 c HA 0.228 4.798 4.570 0.001 0.000 0.287 126 c C 0.988 175.067 174.090 -0.019 0.000 1.310 126 c CA -0.067 56.261 56.329 -0.002 0.000 1.725 126 c CB -1.133 41.368 42.510 -0.015 0.000 2.060 126 c HN 0.338 8.568 8.230 -0.000 0.000 0.618 127 Q N 2.937 122.718 119.800 -0.031 0.000 3.027 127 Q HA 0.175 4.515 4.340 0.001 0.000 0.260 127 Q C 0.217 176.214 176.000 -0.004 0.000 1.379 127 Q CA 0.540 56.330 55.803 -0.022 0.000 1.038 127 Q CB -0.036 28.683 28.738 -0.032 0.000 1.578 127 Q HN 0.715 8.985 8.270 -0.000 0.000 0.571 128 E N 1.085 121.292 120.200 0.012 0.000 2.449 128 E HA 0.251 4.601 4.350 0.001 0.000 0.278 128 E C -1.261 175.360 176.600 0.035 0.000 0.992 128 E CA -1.122 55.291 56.400 0.021 0.000 0.807 128 E CB 0.437 30.152 29.700 0.026 0.000 1.350 128 E HN 0.055 8.415 8.360 -0.000 0.000 0.462 129 K N 0.734 121.155 120.400 0.035 0.000 2.504 129 K HA 0.067 4.388 4.320 0.001 0.000 0.278 129 K C -0.630 176.013 176.600 0.072 0.000 1.025 129 K CA 0.423 56.737 56.287 0.045 0.000 1.093 129 K CB 0.038 32.559 32.500 0.035 0.000 0.873 129 K HN 0.462 8.712 8.250 -0.000 0.000 0.483 130 S N 3.648 119.408 115.700 0.100 0.000 2.565 130 S HA 0.028 4.498 4.470 0.001 0.000 0.276 130 S C -0.218 174.484 174.600 0.169 0.000 1.326 130 S CA -0.679 57.627 58.200 0.177 0.000 1.045 130 S CB 0.796 64.120 63.200 0.207 0.000 0.918 130 S HN 0.652 8.962 8.310 -0.000 0.000 0.505 131 E N 3.850 124.164 120.200 0.189 0.000 2.290 131 E HA 0.162 4.512 4.350 0.001 0.000 0.277 131 E C -2.093 174.681 176.600 0.290 0.000 1.035 131 E CA -1.743 54.718 56.400 0.102 0.000 0.873 131 E CB 0.473 30.045 29.700 -0.213 0.000 1.029 131 E HN 0.286 8.646 8.360 -0.000 0.000 0.419 132 P HA 0.079 4.499 4.420 -0.000 0.000 0.276 132 P C -0.253 177.204 177.300 0.262 0.000 1.244 132 P CA -0.547 62.671 63.100 0.196 0.000 0.801 132 P CB 0.873 32.637 31.700 0.106 0.000 1.006 133 c N 0.000 118.664 118.600 0.106 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.333 56.329 0.007 0.000 1.963 133 c CB 0.000 42.428 42.510 -0.136 0.000 2.134 133 c HN 0.000 8.230 8.230 -0.000 0.000 0.568