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 1oqc_1_D DATA FIRST_RESID 13 DATA SEQUENCE EDCPQDREEL GRNTWAFLHT LAAYYPDMPT PEQQQDMAQF IHIFSKFYPC DATA SEQUENCE EECAEDIRKR IDRSQPDTST RVSFSQWLcR LHNEVNRKLG KPDFDcSRVD DATA SEQUENCE ERWRDGWKDG SC 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 13 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 13 E C 0.000 176.611 176.600 0.019 0.000 1.382 13 E CA 0.000 56.413 56.400 0.022 0.000 0.976 13 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 14 D N -0.106 120.302 120.400 0.014 0.000 3.035 14 D HA 0.442 5.070 4.640 -0.020 0.000 0.290 14 D C 0.111 176.415 176.300 0.006 0.000 1.360 14 D CA -0.317 53.689 54.000 0.010 0.000 0.862 14 D CB -0.341 40.463 40.800 0.008 0.000 1.078 14 D HN 0.362 8.732 8.370 -0.000 0.000 0.487 15 C N 0.160 119.464 119.300 0.007 0.000 2.595 15 C HA 0.659 5.107 4.460 -0.020 0.000 0.338 15 C C -1.998 172.992 174.990 0.001 0.000 1.219 15 C CA -1.437 57.583 59.018 0.003 0.000 1.811 15 C CB 1.129 28.873 27.740 0.006 0.000 2.313 15 C HN 0.306 8.536 8.230 -0.000 0.000 0.499 16 P HA 0.114 4.534 4.420 -0.000 0.000 0.265 16 P C -0.896 176.400 177.300 -0.007 0.000 1.187 16 P CA 0.363 63.456 63.100 -0.013 0.000 0.766 16 P CB 0.269 31.957 31.700 -0.019 0.000 0.820 17 Q N 2.094 121.888 119.800 -0.010 0.000 2.279 17 Q HA 0.172 4.500 4.340 -0.020 0.000 0.256 17 Q C 0.093 176.090 176.000 -0.005 0.000 0.937 17 Q CA -0.627 55.178 55.803 0.003 0.000 0.933 17 Q CB 0.680 29.425 28.738 0.012 0.000 1.189 17 Q HN 0.517 8.787 8.270 -0.000 0.000 0.417 18 D N 0.839 121.245 120.400 0.010 0.000 2.372 18 D HA -0.057 4.571 4.640 -0.020 0.000 0.243 18 D C 0.906 177.215 176.300 0.016 0.000 1.297 18 D CA -0.413 53.592 54.000 0.008 0.000 0.958 18 D CB 0.767 41.580 40.800 0.021 0.000 1.114 18 D HN 0.456 8.826 8.370 -0.000 0.000 0.496 19 R N -0.501 120.010 120.500 0.019 0.000 2.103 19 R HA -0.230 4.098 4.340 -0.020 0.000 0.242 19 R C 1.517 177.871 176.300 0.090 0.000 1.142 19 R CA 1.657 57.780 56.100 0.040 0.000 0.960 19 R CB -0.087 30.240 30.300 0.044 0.000 0.858 19 R HN 0.497 8.767 8.270 -0.000 0.000 0.439 20 E N 0.056 120.311 120.200 0.092 0.000 2.072 20 E HA -0.168 4.170 4.350 -0.020 0.000 0.190 20 E C 1.733 178.414 176.600 0.135 0.000 0.982 20 E CA 1.428 57.903 56.400 0.124 0.000 0.803 20 E CB -0.067 29.698 29.700 0.108 0.000 0.755 20 E HN 0.465 8.825 8.360 -0.000 0.000 0.453 21 E N 0.044 120.306 120.200 0.103 0.000 2.072 21 E HA -0.153 4.185 4.350 -0.020 0.000 0.190 21 E C 1.930 178.597 176.600 0.112 0.000 0.982 21 E CA 0.543 57.006 56.400 0.105 0.000 0.803 21 E CB -0.028 29.716 29.700 0.075 0.000 0.755 21 E HN 0.156 8.516 8.360 -0.000 0.000 0.453 22 L N 0.602 121.878 121.223 0.088 0.000 2.083 22 L HA -0.018 4.310 4.340 -0.020 0.000 0.209 22 L C 2.121 179.084 176.870 0.154 0.000 1.083 22 L CA 2.322 57.214 54.840 0.088 0.000 0.752 22 L CB -0.889 41.177 42.059 0.012 0.000 0.899 22 L HN 0.220 8.450 8.230 -0.000 0.000 0.433 23 G N 0.106 109.009 108.800 0.173 0.000 2.480 23 G HA2 -0.317 3.632 3.960 -0.020 0.000 0.216 23 G HA3 -0.317 3.632 3.960 -0.020 0.000 0.216 23 G C 1.597 176.621 174.900 0.207 0.000 1.200 23 G CA 0.932 46.122 45.100 0.150 0.000 0.782 23 G HN 0.585 8.875 8.290 -0.000 0.000 0.554 24 R N 0.442 121.128 120.500 0.309 0.000 2.096 24 R HA 0.040 4.369 4.340 -0.020 0.000 0.235 24 R C 2.069 178.560 176.300 0.319 0.000 1.127 24 R CA 1.650 57.982 56.100 0.387 0.000 0.968 24 R CB -0.835 29.652 30.300 0.312 0.000 0.861 24 R HN 0.421 8.691 8.270 -0.000 0.000 0.440 25 N N -0.084 118.749 118.700 0.222 0.000 2.188 25 N HA -0.078 4.650 4.740 -0.020 0.000 0.184 25 N C 1.176 176.793 175.510 0.179 0.000 1.018 25 N CA 1.565 54.730 53.050 0.193 0.000 0.858 25 N CB -0.004 38.567 38.487 0.141 0.000 0.989 25 N HN 0.244 8.624 8.380 -0.000 0.000 0.426 26 T N -0.341 114.288 114.554 0.126 0.000 2.857 26 T HA -0.076 4.262 4.350 -0.020 0.000 0.266 26 T C 1.244 175.901 174.700 -0.071 0.000 1.048 26 T CA 0.813 62.959 62.100 0.076 0.000 1.139 26 T CB -0.279 68.625 68.868 0.061 0.000 0.874 26 T HN 0.383 8.623 8.240 -0.000 0.000 0.455 27 W N 1.490 122.732 121.300 -0.096 0.000 2.363 27 W HA 0.017 4.665 4.660 -0.019 0.000 0.296 27 W C 2.815 179.102 176.519 -0.387 0.000 1.212 27 W CA 0.404 57.563 57.345 -0.311 0.000 1.260 27 W CB -0.289 29.080 29.460 -0.152 0.000 1.131 27 W HN 0.198 8.378 8.180 -0.000 0.000 0.530 28 A N 0.135 122.991 122.820 0.061 0.000 1.877 28 A HA -0.255 4.053 4.320 -0.020 0.000 0.216 28 A C 1.728 179.213 177.584 -0.166 0.000 1.186 28 A CA 1.667 53.615 52.037 -0.148 0.000 0.620 28 A CB -1.278 17.896 19.000 0.289 0.000 0.822 28 A HN 0.382 8.532 8.150 -0.000 0.000 0.443 29 F N 0.706 120.588 119.950 -0.114 0.000 2.102 29 F HA -0.121 4.393 4.527 -0.022 0.000 0.298 29 F C 1.860 177.559 175.800 -0.168 0.000 1.105 29 F CA 1.666 59.613 58.000 -0.088 0.000 1.239 29 F CB -0.535 38.447 39.000 -0.029 0.000 0.991 29 F HN 0.137 8.437 8.300 -0.000 0.000 0.474 30 L N -0.372 120.461 121.223 -0.650 0.000 2.017 30 L HA -0.257 4.071 4.340 -0.020 0.000 0.208 30 L C 2.752 179.211 176.870 -0.684 0.000 1.073 30 L CA 1.473 55.838 54.840 -0.792 0.000 0.745 30 L CB -1.135 40.517 42.059 -0.679 0.000 0.894 30 L HN 0.217 8.447 8.230 -0.000 0.000 0.432 31 H N -0.767 117.913 119.070 -0.649 0.000 2.423 31 H HA -0.090 4.454 4.556 -0.019 0.000 0.297 31 H C 2.323 177.313 175.328 -0.563 0.000 1.075 31 H CA 1.764 57.327 56.048 -0.807 0.000 1.342 31 H CB -0.275 28.475 29.762 -1.686 0.000 1.395 31 H HN 0.321 8.601 8.280 -0.000 0.000 0.530 32 T N 1.315 115.663 114.554 -0.343 0.000 2.896 32 T HA -0.071 4.267 4.350 -0.020 0.000 0.263 32 T C 2.225 176.936 174.700 0.019 0.000 1.050 32 T CA 0.527 62.622 62.100 -0.009 0.000 1.140 32 T CB -0.273 68.652 68.868 0.095 0.000 0.877 32 T HN 0.091 8.331 8.240 -0.000 0.000 0.457 33 L N 1.546 122.627 121.223 -0.237 0.000 2.017 33 L HA 0.040 4.368 4.340 -0.020 0.000 0.208 33 L C 2.596 179.465 176.870 -0.001 0.000 1.073 33 L CA 1.869 56.578 54.840 -0.218 0.000 0.745 33 L CB -0.790 40.902 42.059 -0.611 0.000 0.894 33 L HN 0.218 8.448 8.230 -0.000 0.000 0.432 34 A N -0.647 122.147 122.820 -0.044 0.000 1.930 34 A HA -0.041 4.267 4.320 -0.020 0.000 0.217 34 A C 2.413 180.069 177.584 0.121 0.000 1.175 34 A CA 1.453 53.542 52.037 0.086 0.000 0.627 34 A CB -1.076 17.735 19.000 -0.316 0.000 0.815 34 A HN 0.560 8.710 8.150 -0.000 0.000 0.443 35 A N -1.954 120.882 122.820 0.027 0.000 2.019 35 A HA -0.036 4.272 4.320 -0.020 0.000 0.219 35 A C 1.712 179.159 177.584 -0.230 0.000 1.164 35 A CA 1.355 53.347 52.037 -0.076 0.000 0.644 35 A CB -0.561 18.383 19.000 -0.092 0.000 0.805 35 A HN 0.597 8.747 8.150 -0.000 0.000 0.449 36 Y N -2.892 117.466 120.300 0.097 0.000 2.507 36 Y HA 0.244 4.782 4.550 -0.020 0.000 0.254 36 Y C 0.480 176.450 175.900 0.116 0.000 1.171 36 Y CA -1.064 57.087 58.100 0.085 0.000 1.238 36 Y CB -0.215 38.276 38.460 0.052 0.000 1.148 36 Y HN 0.369 8.649 8.280 -0.000 0.000 0.525 37 Y N 3.081 123.445 120.300 0.107 0.000 2.578 37 Y HA 0.200 4.739 4.550 -0.018 0.000 0.339 37 Y C -2.304 173.621 175.900 0.042 0.000 1.231 37 Y CA -3.285 54.853 58.100 0.064 0.000 1.461 37 Y CB 0.408 38.935 38.460 0.111 0.000 1.323 37 Y HN -0.057 8.223 8.280 -0.000 0.000 0.590 38 P HA -0.037 4.383 4.420 -0.000 0.000 0.267 38 P C 0.002 177.121 177.300 -0.303 0.000 1.200 38 P CA 0.317 63.203 63.100 -0.357 0.000 0.772 38 P CB 0.705 32.155 31.700 -0.417 0.000 0.855 39 D N 1.539 121.858 120.400 -0.135 0.000 2.183 39 D HA -0.031 4.597 4.640 -0.020 0.000 0.203 39 D C 0.607 176.857 176.300 -0.083 0.000 0.969 39 D CA 1.656 55.617 54.000 -0.065 0.000 0.842 39 D CB 0.162 40.943 40.800 -0.031 0.000 0.957 39 D HN 0.412 8.782 8.370 -0.000 0.000 0.484 40 M N 1.943 121.474 119.600 -0.116 0.000 2.386 40 M HA 0.260 4.728 4.480 -0.020 0.000 0.245 40 M C -2.507 173.702 176.300 -0.152 0.000 0.982 40 M CA -1.508 53.732 55.300 -0.100 0.000 0.860 40 M CB 2.089 34.651 32.600 -0.063 0.000 1.371 40 M HN -0.260 8.030 8.290 -0.000 0.000 0.425 41 P HA 0.156 4.575 4.420 -0.000 0.000 0.275 41 P C -0.012 177.213 177.300 -0.126 0.000 1.227 41 P CA 0.008 62.951 63.100 -0.262 0.000 0.781 41 P CB 0.798 32.241 31.700 -0.428 0.000 0.906 42 T N 0.009 114.502 114.554 -0.102 0.000 2.766 42 T HA 0.188 4.526 4.350 -0.020 0.000 0.295 42 T C -1.765 172.911 174.700 -0.040 0.000 1.024 42 T CA -1.439 60.626 62.100 -0.059 0.000 1.018 42 T CB -0.192 68.647 68.868 -0.049 0.000 1.002 42 T HN 0.154 8.394 8.240 -0.000 0.000 0.532 43 P HA -0.063 4.357 4.420 -0.000 0.000 0.216 43 P C 1.257 178.547 177.300 -0.018 0.000 1.150 43 P CA 1.007 64.094 63.100 -0.021 0.000 0.837 43 P CB 0.037 31.726 31.700 -0.018 0.000 0.786 44 E N -0.555 119.635 120.200 -0.018 0.000 2.072 44 E HA -0.177 4.161 4.350 -0.020 0.000 0.191 44 E C 2.133 178.729 176.600 -0.007 0.000 0.985 44 E CA 1.197 57.590 56.400 -0.012 0.000 0.801 44 E CB -0.795 28.898 29.700 -0.012 0.000 0.750 44 E HN 0.390 8.750 8.360 -0.000 0.000 0.452 45 Q N 0.140 119.933 119.800 -0.012 0.000 2.119 45 Q HA -0.143 4.185 4.340 -0.020 0.000 0.201 45 Q C 2.217 178.254 176.000 0.062 0.000 0.972 45 Q CA 1.159 56.968 55.803 0.011 0.000 0.847 45 Q CB -0.081 28.626 28.738 -0.051 0.000 0.903 45 Q HN 0.389 8.659 8.270 -0.000 0.000 0.433 46 Q N 0.305 120.128 119.800 0.040 0.000 2.050 46 Q HA -0.248 4.080 4.340 -0.020 0.000 0.202 46 Q C 2.114 178.089 176.000 -0.042 0.000 0.980 46 Q CA 1.448 57.269 55.803 0.030 0.000 0.840 46 Q CB -0.091 28.651 28.738 0.007 0.000 0.898 46 Q HN 0.215 8.485 8.270 -0.000 0.000 0.424 47 Q N 1.155 120.938 119.800 -0.028 0.000 2.084 47 Q HA -0.186 4.142 4.340 -0.020 0.000 0.202 47 Q C 1.223 177.210 176.000 -0.022 0.000 0.978 47 Q CA 1.793 57.576 55.803 -0.033 0.000 0.844 47 Q CB -0.116 28.610 28.738 -0.019 0.000 0.898 47 Q HN 0.268 8.538 8.270 -0.000 0.000 0.426 48 D N -0.804 119.594 120.400 -0.004 0.000 2.097 48 D HA -0.150 4.478 4.640 -0.020 0.000 0.195 48 D C 1.611 177.917 176.300 0.011 0.000 0.989 48 D CA 1.132 55.145 54.000 0.021 0.000 0.827 48 D CB -0.123 40.691 40.800 0.023 0.000 0.966 48 D HN 0.255 8.625 8.370 -0.000 0.000 0.456 49 M N 0.474 120.019 119.600 -0.091 0.000 2.175 49 M HA 0.010 4.478 4.480 -0.020 0.000 0.264 49 M C 1.990 178.166 176.300 -0.205 0.000 1.063 49 M CA 0.806 55.946 55.300 -0.266 0.000 1.119 49 M CB -0.924 31.230 32.600 -0.744 0.000 1.377 49 M HN -0.005 8.285 8.290 -0.000 0.000 0.415 50 A N -0.986 121.721 122.820 -0.188 0.000 1.898 50 A HA -0.208 4.100 4.320 -0.020 0.000 0.216 50 A C 2.064 179.650 177.584 0.003 0.000 1.181 50 A CA 1.840 53.789 52.037 -0.146 0.000 0.620 50 A CB -0.650 18.260 19.000 -0.149 0.000 0.819 50 A HN 0.508 8.658 8.150 -0.000 0.000 0.442 51 Q N -1.153 118.676 119.800 0.049 0.000 2.119 51 Q HA -0.118 4.211 4.340 -0.020 0.000 0.201 51 Q C 1.670 177.794 176.000 0.207 0.000 0.972 51 Q CA 1.832 57.714 55.803 0.132 0.000 0.847 51 Q CB -0.586 28.217 28.738 0.108 0.000 0.903 51 Q HN 0.600 8.870 8.270 -0.000 0.000 0.433 52 F N -0.047 119.934 119.950 0.052 0.000 2.095 52 F HA -0.217 4.301 4.527 -0.015 0.000 0.298 52 F C 1.639 177.533 175.800 0.157 0.000 1.104 52 F CA 1.318 59.371 58.000 0.088 0.000 1.232 52 F CB -0.161 38.855 39.000 0.027 0.000 0.987 52 F HN 0.122 8.422 8.300 -0.000 0.000 0.475 53 I N -0.037 120.680 120.570 0.245 0.000 2.252 53 I HA -0.285 3.873 4.170 -0.020 0.000 0.245 53 I C 2.410 178.672 176.117 0.241 0.000 1.102 53 I CA 1.817 63.255 61.300 0.230 0.000 1.385 53 I CB -1.700 36.432 38.000 0.220 0.000 1.064 53 I HN 0.285 8.495 8.210 -0.000 0.000 0.414 54 H N 1.469 120.599 119.070 0.099 0.000 2.290 54 H HA -0.124 4.419 4.556 -0.021 0.000 0.298 54 H C 2.190 177.567 175.328 0.082 0.000 1.087 54 H CA 2.006 58.103 56.048 0.081 0.000 1.291 54 H CB -0.275 29.515 29.762 0.047 0.000 1.369 54 H HN 0.245 8.525 8.280 -0.000 0.000 0.492 55 I N -0.517 120.051 120.570 -0.003 0.000 2.286 55 I HA -0.224 3.934 4.170 -0.020 0.000 0.248 55 I C 2.156 178.300 176.117 0.045 0.000 1.115 55 I CA 1.226 62.520 61.300 -0.009 0.000 1.392 55 I CB -0.425 37.610 38.000 0.059 0.000 1.065 55 I HN 0.248 8.458 8.210 -0.000 0.000 0.418 56 F N 2.302 122.145 119.950 -0.178 0.000 2.126 56 F HA -0.311 4.207 4.527 -0.014 0.000 0.299 56 F C 2.792 178.562 175.800 -0.050 0.000 1.096 56 F CA 1.872 59.777 58.000 -0.159 0.000 1.255 56 F CB -0.445 38.395 39.000 -0.268 0.000 0.997 56 F HN 0.126 8.426 8.300 -0.000 0.000 0.479 57 S N -0.374 115.293 115.700 -0.054 0.000 2.442 57 S HA -0.189 4.270 4.470 -0.020 0.000 0.236 57 S C 1.806 176.248 174.600 -0.263 0.000 1.007 57 S CA 1.234 59.343 58.200 -0.153 0.000 0.965 57 S CB -0.645 62.574 63.200 0.030 0.000 0.773 57 S HN 0.586 8.896 8.310 -0.000 0.000 0.504 58 K N -0.451 119.760 120.400 -0.314 0.000 2.314 58 K HA 0.237 4.545 4.320 -0.020 0.000 0.198 58 K C 0.544 176.729 176.600 -0.692 0.000 1.045 58 K CA 0.686 56.674 56.287 -0.499 0.000 0.988 58 K CB -0.031 32.094 32.500 -0.625 0.000 0.783 58 K HN 0.478 8.728 8.250 -0.000 0.000 0.484 59 F N -1.038 118.752 119.950 -0.266 0.000 2.706 59 F HA 0.131 4.657 4.527 -0.002 0.000 0.313 59 F C 0.341 175.963 175.800 -0.296 0.000 1.096 59 F CA -0.971 56.885 58.000 -0.242 0.000 1.219 59 F CB 0.158 39.040 39.000 -0.196 0.000 1.051 59 F HN -0.098 8.202 8.300 -0.000 0.000 0.568 60 Y N 4.495 124.513 120.300 -0.471 0.000 2.804 60 Y HA 0.007 4.543 4.550 -0.024 0.000 0.338 60 Y C -1.462 174.267 175.900 -0.285 0.000 1.252 60 Y CA -2.735 55.032 58.100 -0.555 0.000 1.576 60 Y CB 0.269 38.204 38.460 -0.874 0.000 1.223 60 Y HN -0.046 8.234 8.280 -0.000 0.000 0.536 61 P HA -0.327 4.093 4.420 -0.000 0.000 0.216 61 P C 0.399 177.432 177.300 -0.445 0.000 1.151 61 P CA 2.019 64.819 63.100 -0.500 0.000 0.953 61 P CB -0.228 31.171 31.700 -0.502 0.000 0.789 62 C N 1.494 120.434 119.300 -0.600 0.000 2.638 62 C HA -0.009 4.439 4.460 -0.020 0.000 0.400 62 C C 2.022 176.919 174.990 -0.155 0.000 1.421 62 C CA -0.198 58.649 59.018 -0.286 0.000 1.492 62 C CB -1.897 25.732 27.740 -0.184 0.000 2.372 62 C HN 0.276 8.506 8.230 -0.000 0.000 0.618 63 E N 2.447 122.577 120.200 -0.118 0.000 2.049 63 E HA -0.232 4.106 4.350 -0.020 0.000 0.198 63 E C 2.144 178.719 176.600 -0.042 0.000 1.007 63 E CA 2.029 58.378 56.400 -0.084 0.000 0.809 63 E CB -0.040 29.614 29.700 -0.076 0.000 0.749 63 E HN 0.934 9.294 8.360 -0.000 0.000 0.450 64 E N 0.851 121.038 120.200 -0.021 0.000 2.110 64 E HA -0.190 4.148 4.350 -0.020 0.000 0.193 64 E C 2.273 178.891 176.600 0.029 0.000 0.988 64 E CA 1.277 57.679 56.400 0.004 0.000 0.804 64 E CB -0.590 29.117 29.700 0.012 0.000 0.745 64 E HN 0.298 8.658 8.360 -0.000 0.000 0.458 65 C N 1.649 120.984 119.300 0.059 0.000 2.446 65 C HA 0.091 4.540 4.460 -0.020 0.000 0.277 65 C C 3.124 178.167 174.990 0.089 0.000 1.275 65 C CA 0.969 60.057 59.018 0.116 0.000 1.727 65 C CB -1.121 26.776 27.740 0.263 0.000 2.010 65 C HN 0.632 8.862 8.230 -0.000 0.000 0.486 66 A N 0.467 123.334 122.820 0.078 0.000 1.902 66 A HA -0.233 4.075 4.320 -0.020 0.000 0.217 66 A C 2.141 179.707 177.584 -0.031 0.000 1.181 66 A CA 1.924 53.958 52.037 -0.005 0.000 0.623 66 A CB -0.707 18.248 19.000 -0.075 0.000 0.818 66 A HN 0.711 8.861 8.150 -0.000 0.000 0.443 67 E N -0.289 119.897 120.200 -0.024 0.000 2.110 67 E HA -0.245 4.093 4.350 -0.020 0.000 0.193 67 E C 1.768 178.372 176.600 0.007 0.000 0.988 67 E CA 1.253 57.641 56.400 -0.020 0.000 0.804 67 E CB -0.175 29.514 29.700 -0.019 0.000 0.745 67 E HN 0.664 9.024 8.360 -0.000 0.000 0.458 68 D N 0.750 121.163 120.400 0.023 0.000 2.084 68 D HA -0.174 4.454 4.640 -0.020 0.000 0.194 68 D C 2.224 178.554 176.300 0.050 0.000 0.990 68 D CA 1.939 55.963 54.000 0.040 0.000 0.826 68 D CB -0.152 40.681 40.800 0.055 0.000 0.971 68 D HN 0.441 8.811 8.370 -0.000 0.000 0.453 69 I N -1.197 119.401 120.570 0.047 0.000 2.286 69 I HA -0.154 4.004 4.170 -0.020 0.000 0.248 69 I C 2.624 178.794 176.117 0.088 0.000 1.115 69 I CA 0.672 62.014 61.300 0.070 0.000 1.392 69 I CB -0.473 37.561 38.000 0.056 0.000 1.065 69 I HN -0.174 8.036 8.210 -0.000 0.000 0.418 70 R N 1.706 122.238 120.500 0.052 0.000 2.081 70 R HA -0.118 4.210 4.340 -0.020 0.000 0.235 70 R C 2.346 178.693 176.300 0.078 0.000 1.131 70 R CA 1.697 57.833 56.100 0.060 0.000 0.960 70 R CB -0.316 29.988 30.300 0.007 0.000 0.856 70 R HN 0.489 8.759 8.270 -0.000 0.000 0.436 71 K N 0.225 120.661 120.400 0.061 0.000 2.057 71 K HA -0.115 4.193 4.320 -0.020 0.000 0.206 71 K C 2.184 178.834 176.600 0.083 0.000 1.050 71 K CA 1.240 57.564 56.287 0.062 0.000 0.935 71 K CB -0.097 32.431 32.500 0.046 0.000 0.715 71 K HN 0.143 8.393 8.250 -0.000 0.000 0.439 72 R N 0.605 121.159 120.500 0.091 0.000 2.092 72 R HA -0.014 4.314 4.340 -0.020 0.000 0.231 72 R C 2.298 178.695 176.300 0.162 0.000 1.119 72 R CA 1.048 57.210 56.100 0.104 0.000 0.970 72 R CB -0.267 30.084 30.300 0.084 0.000 0.864 72 R HN 0.197 8.467 8.270 -0.000 0.000 0.440 73 I N 0.878 121.569 120.570 0.201 0.000 2.353 73 I HA -0.216 3.942 4.170 -0.020 0.000 0.248 73 I C 1.389 177.637 176.117 0.217 0.000 1.119 73 I CA 1.051 62.528 61.300 0.296 0.000 1.417 73 I CB -0.208 37.980 38.000 0.313 0.000 1.078 73 I HN 0.074 8.284 8.210 -0.000 0.000 0.421 74 D N 0.573 121.065 120.400 0.153 0.000 2.144 74 D HA -0.195 4.434 4.640 -0.020 0.000 0.199 74 D C 2.191 178.553 176.300 0.105 0.000 0.984 74 D CA 1.057 55.125 54.000 0.113 0.000 0.834 74 D CB -0.180 40.671 40.800 0.086 0.000 0.955 74 D HN 0.286 8.656 8.370 -0.000 0.000 0.465 75 R N 0.042 120.610 120.500 0.114 0.000 2.093 75 R HA 0.019 4.347 4.340 -0.020 0.000 0.224 75 R C 0.451 176.830 176.300 0.132 0.000 1.101 75 R CA 0.787 56.948 56.100 0.102 0.000 0.979 75 R CB 0.236 30.588 30.300 0.087 0.000 0.877 75 R HN -0.081 8.189 8.270 -0.000 0.000 0.441 76 S N 1.529 117.348 115.700 0.198 0.000 2.399 76 S HA 0.204 4.662 4.470 -0.020 0.000 0.215 76 S C -1.072 173.775 174.600 0.412 0.000 1.456 76 S CA -0.925 57.448 58.200 0.288 0.000 1.199 76 S CB 0.727 64.114 63.200 0.312 0.000 1.063 76 S HN 0.194 8.504 8.310 -0.000 0.000 0.476 77 Q N 3.974 123.890 119.800 0.193 0.000 2.386 77 Q HA 0.218 4.546 4.340 -0.020 0.000 0.282 77 Q C -2.262 173.572 176.000 -0.277 0.000 1.050 77 Q CA -1.508 54.314 55.803 0.032 0.000 0.918 77 Q CB 0.020 28.741 28.738 -0.029 0.000 1.266 77 Q HN 0.500 8.770 8.270 -0.000 0.000 0.423 78 P HA -0.040 4.380 4.420 -0.000 0.000 0.271 78 P C -0.526 176.334 177.300 -0.732 0.000 1.220 78 P CA -0.102 61.988 63.100 -1.683 0.000 0.768 78 P CB 0.603 31.393 31.700 -1.517 0.000 0.848 79 D N 3.014 123.112 120.400 -0.503 0.000 2.411 79 D HA 0.091 4.719 4.640 -0.020 0.000 0.225 79 D C 0.878 177.148 176.300 -0.051 0.000 1.156 79 D CA -0.239 53.677 54.000 -0.139 0.000 0.874 79 D CB 0.207 41.022 40.800 0.025 0.000 1.034 79 D HN 0.238 8.608 8.370 -0.000 0.000 0.502 80 T N -0.455 114.011 114.554 -0.147 0.000 3.163 80 T HA -0.003 4.335 4.350 -0.020 0.000 0.252 80 T C 1.687 176.429 174.700 0.070 0.000 1.056 80 T CA 0.253 62.238 62.100 -0.192 0.000 0.947 80 T CB -0.172 68.441 68.868 -0.425 0.000 1.016 80 T HN 0.203 8.443 8.240 -0.000 0.000 0.554 81 S N 1.566 117.306 115.700 0.068 0.000 2.399 81 S HA -0.029 4.429 4.470 -0.020 0.000 0.231 81 S C 1.136 175.807 174.600 0.118 0.000 1.022 81 S CA 0.905 59.151 58.200 0.077 0.000 0.983 81 S CB -0.835 62.394 63.200 0.047 0.000 0.803 81 S HN 0.903 9.213 8.310 -0.000 0.000 0.480 82 T N -2.757 111.913 114.554 0.194 0.000 2.816 82 T HA 0.522 4.860 4.350 -0.020 0.000 0.299 82 T C 0.292 175.198 174.700 0.343 0.000 1.230 82 T CA -0.921 61.289 62.100 0.184 0.000 1.007 82 T CB 1.863 70.796 68.868 0.109 0.000 1.289 82 T HN 0.067 8.307 8.240 -0.000 0.000 0.508 83 R N 0.126 120.791 120.500 0.275 0.000 2.081 83 R HA -0.037 4.291 4.340 -0.020 0.000 0.235 83 R C 1.963 178.424 176.300 0.269 0.000 1.131 83 R CA 1.753 58.077 56.100 0.373 0.000 0.960 83 R CB -0.715 29.693 30.300 0.180 0.000 0.856 83 R HN 0.584 8.854 8.270 -0.000 0.000 0.436 84 V N 0.894 120.911 119.914 0.171 0.000 2.295 84 V HA -0.268 3.840 4.120 -0.020 0.000 0.246 84 V C 2.497 178.686 176.094 0.158 0.000 1.049 84 V CA 2.135 64.513 62.300 0.130 0.000 1.024 84 V CB -0.498 31.379 31.823 0.089 0.000 0.648 84 V HN 0.610 8.800 8.190 -0.000 0.000 0.447 85 S N -0.032 115.778 115.700 0.184 0.000 2.368 85 S HA -0.243 4.215 4.470 -0.020 0.000 0.225 85 S C 2.011 176.781 174.600 0.285 0.000 1.030 85 S CA 1.784 60.103 58.200 0.199 0.000 0.999 85 S CB -0.720 62.582 63.200 0.170 0.000 0.844 85 S HN 0.491 8.801 8.310 -0.000 0.000 0.459 86 F N 3.651 123.678 119.950 0.129 0.000 2.128 86 F HA 0.021 4.535 4.527 -0.022 0.000 0.295 86 F C 2.701 178.615 175.800 0.190 0.000 1.100 86 F CA 1.291 59.356 58.000 0.107 0.000 1.260 86 F CB -0.950 37.990 39.000 -0.099 0.000 1.009 86 F HN 0.395 8.695 8.300 -0.000 0.000 0.476 87 S N -0.325 115.381 115.700 0.010 0.000 2.399 87 S HA -0.201 4.257 4.470 -0.020 0.000 0.231 87 S C 1.870 176.449 174.600 -0.036 0.000 1.022 87 S CA 0.982 59.121 58.200 -0.102 0.000 0.983 87 S CB -0.634 62.572 63.200 0.010 0.000 0.803 87 S HN 0.452 8.762 8.310 -0.000 0.000 0.480 88 Q N 0.188 120.022 119.800 0.057 0.000 2.083 88 Q HA -0.034 4.294 4.340 -0.020 0.000 0.198 88 Q C 1.762 177.798 176.000 0.060 0.000 0.969 88 Q CA 1.384 57.225 55.803 0.065 0.000 0.838 88 Q CB -0.657 28.138 28.738 0.095 0.000 0.900 88 Q HN 0.873 9.143 8.270 -0.000 0.000 0.436 89 W N 1.440 122.716 121.300 -0.041 0.000 2.338 89 W HA -0.238 4.408 4.660 -0.024 0.000 0.304 89 W C 1.864 178.338 176.519 -0.075 0.000 1.212 89 W CA 1.389 58.719 57.345 -0.026 0.000 1.264 89 W CB -0.388 29.090 29.460 0.029 0.000 1.142 89 W HN 0.191 8.371 8.180 -0.000 0.000 0.512 90 L N 0.838 121.913 121.223 -0.247 0.000 2.093 90 L HA -0.146 4.182 4.340 -0.020 0.000 0.208 90 L C 2.491 179.183 176.870 -0.297 0.000 1.085 90 L CA 2.336 56.864 54.840 -0.519 0.000 0.755 90 L CB -1.549 40.258 42.059 -0.421 0.000 0.904 90 L HN 0.325 8.555 8.230 -0.000 0.000 0.435 91 c N -0.086 118.426 118.600 -0.146 0.000 2.446 91 c HA -0.118 4.440 4.570 -0.020 0.000 0.277 91 c C 2.950 176.948 174.090 -0.154 0.000 1.275 91 c CA 0.799 57.068 56.329 -0.100 0.000 1.727 91 c CB -0.830 41.648 42.510 -0.053 0.000 2.010 91 c HN 0.564 8.794 8.230 -0.000 0.000 0.486 92 R N -0.086 120.298 120.500 -0.194 0.000 2.092 92 R HA -0.095 4.234 4.340 -0.020 0.000 0.231 92 R C 2.060 178.211 176.300 -0.249 0.000 1.119 92 R CA 1.459 57.450 56.100 -0.183 0.000 0.970 92 R CB -0.613 29.597 30.300 -0.151 0.000 0.864 92 R HN 0.513 8.783 8.270 -0.000 0.000 0.440 93 L N 0.184 121.140 121.223 -0.446 0.000 2.017 93 L HA -0.202 4.126 4.340 -0.020 0.000 0.208 93 L C 2.220 178.979 176.870 -0.185 0.000 1.073 93 L CA 1.954 56.553 54.840 -0.401 0.000 0.745 93 L CB -0.700 40.924 42.059 -0.724 0.000 0.894 93 L HN 0.207 8.437 8.230 -0.000 0.000 0.432 94 H N -0.940 117.882 119.070 -0.413 0.000 2.387 94 H HA -0.167 4.378 4.556 -0.019 0.000 0.299 94 H C 2.027 177.114 175.328 -0.400 0.000 1.099 94 H CA 1.694 57.324 56.048 -0.696 0.000 1.315 94 H CB 0.138 29.306 29.762 -0.990 0.000 1.380 94 H HN 0.541 8.821 8.280 -0.000 0.000 0.513 95 N N -0.195 118.417 118.700 -0.147 0.000 2.244 95 N HA -0.129 4.599 4.740 -0.020 0.000 0.183 95 N C 1.598 177.078 175.510 -0.051 0.000 1.016 95 N CA 0.724 53.706 53.050 -0.113 0.000 0.866 95 N CB 0.118 38.553 38.487 -0.086 0.000 0.980 95 N HN 0.507 8.887 8.380 -0.000 0.000 0.430 96 E N 0.199 120.373 120.200 -0.044 0.000 2.106 96 E HA -0.118 4.220 4.350 -0.020 0.000 0.192 96 E C 1.898 178.516 176.600 0.030 0.000 0.984 96 E CA 0.789 57.185 56.400 -0.008 0.000 0.806 96 E CB 0.205 29.898 29.700 -0.011 0.000 0.750 96 E HN 0.170 8.530 8.360 -0.000 0.000 0.458 97 V N 2.048 121.998 119.914 0.061 0.000 2.427 97 V HA -0.217 3.892 4.120 -0.020 0.000 0.248 97 V C 1.825 177.982 176.094 0.104 0.000 1.051 97 V CA 1.386 63.759 62.300 0.121 0.000 1.048 97 V CB -0.484 31.482 31.823 0.238 0.000 0.666 97 V HN 0.241 8.431 8.190 -0.000 0.000 0.456 98 N N 0.685 119.427 118.700 0.069 0.000 2.084 98 N HA -0.157 4.571 4.740 -0.020 0.000 0.190 98 N C 1.992 177.520 175.510 0.031 0.000 1.030 98 N CA 1.472 54.545 53.050 0.038 0.000 0.849 98 N CB -0.359 38.104 38.487 -0.039 0.000 1.012 98 N HN 0.471 8.851 8.380 -0.000 0.000 0.423 99 R N 1.012 121.523 120.500 0.018 0.000 2.081 99 R HA -0.060 4.268 4.340 -0.020 0.000 0.235 99 R C 2.170 178.488 176.300 0.029 0.000 1.131 99 R CA 1.150 57.260 56.100 0.017 0.000 0.960 99 R CB -0.172 30.134 30.300 0.009 0.000 0.856 99 R HN 0.278 8.548 8.270 -0.000 0.000 0.436 100 K N 1.144 121.569 120.400 0.041 0.000 2.103 100 K HA -0.127 4.181 4.320 -0.020 0.000 0.207 100 K C 1.447 178.078 176.600 0.051 0.000 1.048 100 K CA 1.280 57.595 56.287 0.047 0.000 0.930 100 K CB 0.033 32.569 32.500 0.060 0.000 0.716 100 K HN 0.190 8.440 8.250 -0.000 0.000 0.444 101 L N -0.096 121.164 121.223 0.062 0.000 2.611 101 L HA 0.194 4.522 4.340 -0.020 0.000 0.229 101 L C 1.010 177.910 176.870 0.050 0.000 1.137 101 L CA 0.333 55.212 54.840 0.065 0.000 0.901 101 L CB 0.196 42.309 42.059 0.090 0.000 1.098 101 L HN 0.536 8.766 8.230 -0.000 0.000 0.456 102 G N 0.677 109.500 108.800 0.038 0.000 2.155 102 G HA2 -0.292 3.656 3.960 -0.020 0.000 0.257 102 G HA3 -0.292 3.656 3.960 -0.020 0.000 0.257 102 G C 0.304 175.219 174.900 0.025 0.000 0.983 102 G CA 0.190 45.307 45.100 0.028 0.000 0.676 102 G HN 0.400 8.690 8.290 -0.000 0.000 0.528 103 K N 0.475 120.892 120.400 0.030 0.000 2.098 103 K HA 0.480 4.788 4.320 -0.020 0.000 0.257 103 K C -2.164 174.439 176.600 0.005 0.000 0.999 103 K CA -1.792 54.510 56.287 0.024 0.000 0.924 103 K CB 0.677 33.198 32.500 0.036 0.000 1.028 103 K HN 0.020 8.270 8.250 -0.000 0.000 0.466 104 P HA 0.023 4.443 4.420 -0.000 0.000 0.272 104 P C -1.062 176.225 177.300 -0.021 0.000 1.230 104 P CA -0.149 62.943 63.100 -0.013 0.000 0.788 104 P CB 0.451 32.142 31.700 -0.015 0.000 0.949 105 D N 0.402 120.786 120.400 -0.028 0.000 2.308 105 D HA 0.214 4.842 4.640 -0.020 0.000 0.251 105 D C -0.705 175.585 176.300 -0.017 0.000 1.127 105 D CA -0.082 53.901 54.000 -0.028 0.000 0.876 105 D CB -0.063 40.716 40.800 -0.034 0.000 1.176 105 D HN 0.129 8.499 8.370 -0.000 0.000 0.446 106 F N 2.349 122.203 119.950 -0.161 0.000 2.384 106 F HA 0.154 4.670 4.527 -0.019 0.000 0.338 106 F C 0.528 176.262 175.800 -0.110 0.000 1.103 106 F CA -0.811 57.098 58.000 -0.151 0.000 1.157 106 F CB 0.874 39.732 39.000 -0.237 0.000 1.167 106 F HN 0.138 8.438 8.300 -0.000 0.000 0.529 107 D N 5.594 125.561 120.400 -0.722 0.000 2.367 107 D HA 0.021 4.649 4.640 -0.020 0.000 0.255 107 D C 0.839 176.984 176.300 -0.259 0.000 1.300 107 D CA 0.026 53.769 54.000 -0.428 0.000 0.959 107 D CB 0.279 40.824 40.800 -0.425 0.000 1.064 107 D HN 0.695 9.065 8.370 -0.000 0.000 0.509 108 c N 2.140 120.766 118.600 0.043 0.000 2.409 108 c HA -0.138 4.420 4.570 -0.020 0.000 0.284 108 c C 2.620 176.768 174.090 0.098 0.000 1.354 108 c CA 1.117 57.544 56.329 0.164 0.000 1.787 108 c CB -1.382 41.184 42.510 0.093 0.000 1.900 108 c HN 0.752 8.982 8.230 -0.000 0.000 0.520 109 S N 0.646 116.357 115.700 0.019 0.000 2.555 109 S HA -0.033 4.425 4.470 -0.020 0.000 0.230 109 S C 1.360 175.975 174.600 0.026 0.000 0.978 109 S CA 0.687 58.896 58.200 0.016 0.000 0.934 109 S CB -0.399 62.795 63.200 -0.010 0.000 0.766 109 S HN 0.747 9.057 8.310 -0.000 0.000 0.533 110 R N 0.070 120.588 120.500 0.030 0.000 2.577 110 R HA 0.349 4.677 4.340 -0.020 0.000 0.344 110 R C 1.377 177.769 176.300 0.153 0.000 1.037 110 R CA 0.129 56.264 56.100 0.058 0.000 1.102 110 R CB 0.141 30.459 30.300 0.031 0.000 1.313 110 R HN 0.310 8.580 8.270 -0.000 0.000 0.561 111 V N 1.214 121.271 119.914 0.239 0.000 2.490 111 V HA -0.241 3.868 4.120 -0.020 0.000 0.250 111 V C 1.214 177.372 176.094 0.105 0.000 1.061 111 V CA 2.135 64.585 62.300 0.249 0.000 1.064 111 V CB -0.024 31.899 31.823 0.167 0.000 0.670 111 V HN 0.222 8.412 8.190 -0.000 0.000 0.461 112 D N -0.332 120.091 120.400 0.038 0.000 2.149 112 D HA -0.121 4.507 4.640 -0.020 0.000 0.201 112 D C 2.234 178.469 176.300 -0.109 0.000 0.972 112 D CA 1.363 55.350 54.000 -0.021 0.000 0.835 112 D CB -0.100 40.685 40.800 -0.025 0.000 0.966 112 D HN 0.611 8.981 8.370 -0.000 0.000 0.476 113 E N 0.119 120.228 120.200 -0.151 0.000 2.051 113 E HA -0.202 4.136 4.350 -0.020 0.000 0.192 113 E C 2.102 178.278 176.600 -0.706 0.000 0.991 113 E CA 0.807 57.013 56.400 -0.323 0.000 0.799 113 E CB 0.088 29.664 29.700 -0.207 0.000 0.748 113 E HN -0.015 8.345 8.360 -0.000 0.000 0.449 114 R N 0.033 120.088 120.500 -0.741 0.000 2.075 114 R HA -0.139 4.189 4.340 -0.020 0.000 0.232 114 R C 1.182 176.945 176.300 -0.896 0.000 1.126 114 R CA 1.658 57.139 56.100 -1.031 0.000 0.963 114 R CB -0.330 29.532 30.300 -0.730 0.000 0.858 114 R HN 0.231 8.501 8.270 -0.000 0.000 0.435 115 W N -1.605 119.546 121.300 -0.248 0.000 2.998 115 W HA 0.406 5.055 4.660 -0.018 0.000 0.336 115 W C 2.101 178.569 176.519 -0.085 0.000 1.112 115 W CA -0.559 56.702 57.345 -0.139 0.000 1.682 115 W CB 0.429 29.826 29.460 -0.105 0.000 1.065 115 W HN 0.070 8.250 8.180 -0.000 0.000 0.570 116 R N -0.104 120.417 120.500 0.035 0.000 2.411 116 R HA 0.028 4.356 4.340 -0.020 0.000 0.176 116 R C 1.091 177.379 176.300 -0.021 0.000 1.072 116 R CA 0.827 56.918 56.100 -0.014 0.000 1.132 116 R CB -0.141 30.043 30.300 -0.194 0.000 1.203 116 R HN -0.122 8.148 8.270 -0.000 0.000 0.537 117 D N 0.032 120.386 120.400 -0.078 0.000 2.327 117 D HA 0.183 4.811 4.640 -0.020 0.000 0.205 117 D C 0.607 176.851 176.300 -0.092 0.000 0.989 117 D CA 1.182 55.146 54.000 -0.059 0.000 0.873 117 D CB 0.850 41.619 40.800 -0.051 0.000 0.955 117 D HN 0.520 8.890 8.370 -0.000 0.000 0.515 118 G N 0.564 109.238 108.800 -0.210 0.000 2.699 118 G HA2 -0.189 3.759 3.960 -0.020 0.000 0.686 118 G HA3 -0.189 3.759 3.960 -0.020 0.000 0.686 118 G C -0.871 173.870 174.900 -0.265 0.000 1.301 118 G CA -0.787 44.133 45.100 -0.301 0.000 0.816 118 G HN 0.125 8.415 8.290 -0.000 0.000 0.595 119 W N 1.125 122.402 121.300 -0.038 0.000 2.314 119 W HA 0.334 4.982 4.660 -0.020 0.000 0.339 119 W C 1.826 178.329 176.519 -0.028 0.000 1.293 119 W CA -0.078 57.242 57.345 -0.041 0.000 1.288 119 W CB 0.467 29.898 29.460 -0.049 0.000 1.186 119 W HN 0.662 8.842 8.180 -0.000 0.000 0.566 120 K N 1.217 121.750 120.400 0.221 0.000 2.360 120 K HA -0.195 4.113 4.320 -0.020 0.000 0.201 120 K C 1.392 178.050 176.600 0.097 0.000 1.046 120 K CA 1.434 57.790 56.287 0.114 0.000 0.945 120 K CB -0.136 32.414 32.500 0.084 0.000 0.750 120 K HN 0.548 8.798 8.250 -0.000 0.000 0.464 121 D N -0.364 120.107 120.400 0.119 0.000 2.363 121 D HA -0.039 4.590 4.640 -0.020 0.000 0.226 121 D C 1.086 177.430 176.300 0.072 0.000 1.020 121 D CA 0.870 54.911 54.000 0.068 0.000 0.892 121 D CB -0.050 40.770 40.800 0.033 0.000 0.900 121 D HN 0.227 8.597 8.370 -0.000 0.000 0.531 122 G N 0.536 109.397 108.800 0.101 0.000 2.148 122 G HA2 -0.370 3.578 3.960 -0.020 0.000 0.254 122 G HA3 -0.370 3.578 3.960 -0.020 0.000 0.254 122 G C 1.081 176.035 174.900 0.090 0.000 0.981 122 G CA 0.933 46.082 45.100 0.082 0.000 0.670 122 G HN 0.659 8.949 8.290 -0.000 0.000 0.528 123 S N -1.795 113.980 115.700 0.125 0.000 2.500 123 S HA 0.153 4.612 4.470 -0.020 0.000 0.239 123 S C 1.436 176.117 174.600 0.134 0.000 0.989 123 S CA 0.934 59.202 58.200 0.112 0.000 0.951 123 S CB -0.198 63.057 63.200 0.092 0.000 0.759 123 S HN 0.740 9.050 8.310 -0.000 0.000 0.523 124 C N 0.000 119.387 119.300 0.146 0.000 2.653 124 C HA 0.000 4.448 4.460 -0.020 0.000 0.325 124 C CA 0.000 59.077 59.018 0.099 0.000 1.963 124 C CB 0.000 27.769 27.740 0.048 0.000 2.134 124 C HN 0.000 8.230 8.230 -0.000 0.000 0.568