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 1xyu_1_A DATA FIRST_RESID 121 DATA SEQUENCE VVGGLGGYML GSAMSRPLIH FGNDYEDRYY RENMYRYPNQ VYYRPVDHYS DATA SEQUENCE NQNNFVHDcV NITVKQHTVT TTTKGENFTE TDIKIMERVV EQMcITQYQR DATA SEQUENCE ESQAYYQRGA S 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 121 V HA 0.000 4.108 4.120 -0.019 0.000 0.244 121 V C 0.000 176.096 176.094 0.004 0.000 1.182 121 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 121 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 122 V N 5.425 125.344 119.914 0.008 0.000 2.031 122 V HA 0.030 4.176 4.120 0.044 0.000 0.269 122 V C 0.277 176.358 176.094 -0.021 0.000 1.799 122 V CA -0.072 62.237 62.300 0.015 0.000 1.717 122 V CB -1.835 30.006 31.823 0.030 0.000 1.518 122 V HN 0.854 9.046 8.190 0.003 0.000 0.499 123 G N 4.957 113.750 108.800 -0.010 0.000 5.426 123 G HA2 -0.399 3.557 3.960 -0.007 0.000 0.297 123 G HA3 -0.399 3.540 3.960 -0.034 0.000 0.297 123 G C -0.250 174.636 174.900 -0.023 0.000 1.422 123 G CA 0.215 45.303 45.100 -0.019 0.000 0.938 123 G HN 0.503 8.721 8.290 0.003 0.074 0.754 124 G N -0.089 108.690 108.800 -0.034 0.000 4.983 124 G HA2 0.044 3.992 3.960 -0.020 0.000 0.209 124 G HA3 0.044 3.988 3.960 -0.025 0.000 0.209 124 G C -0.019 174.868 174.900 -0.022 0.000 0.863 124 G CA 0.123 45.207 45.100 -0.026 0.000 0.793 124 G HN -0.398 7.812 8.290 -0.051 0.049 0.341 125 L N 0.709 121.919 121.223 -0.022 0.000 2.291 125 L HA -0.055 4.265 4.340 -0.033 0.000 0.214 125 L C -0.120 176.836 176.870 0.143 0.000 1.120 125 L CA 0.837 55.686 54.840 0.014 0.000 0.799 125 L CB 0.289 42.331 42.059 -0.029 0.000 0.925 125 L HN -0.963 7.247 8.230 -0.033 0.000 0.446 126 G N -2.986 105.856 108.800 0.069 0.000 2.467 126 G HA2 -0.178 3.760 3.960 -0.037 0.000 0.242 126 G HA3 -0.178 3.801 3.960 0.032 0.000 0.242 126 G C 0.350 175.165 174.900 -0.142 0.000 1.127 126 G CA -0.653 44.448 45.100 0.001 0.000 0.924 126 G HN -0.311 7.952 8.290 0.026 0.043 0.499 127 G N -3.479 105.246 108.800 -0.126 0.000 2.132 127 G HA2 -0.358 3.506 3.960 -0.160 0.000 0.234 127 G HA3 -0.358 3.419 3.960 -0.306 0.000 0.234 127 G C -0.909 173.768 174.900 -0.372 0.000 0.989 127 G CA -0.184 44.768 45.100 -0.246 0.000 0.676 127 G HN 0.109 8.372 8.290 -0.045 0.000 0.522 128 Y N -2.295 117.905 120.300 -0.167 0.000 2.220 128 Y HA -0.050 4.441 4.550 -0.229 -0.078 0.347 128 Y C -0.784 175.060 175.900 -0.093 0.000 1.311 128 Y CA 0.518 58.524 58.100 -0.158 0.000 1.593 128 Y CB 0.990 39.371 38.460 -0.132 0.000 1.419 128 Y HN -0.633 7.677 8.280 0.109 0.035 0.614 129 M N -3.791 115.897 119.600 0.147 0.000 2.683 129 M HA 0.260 4.812 4.480 0.120 0.000 0.274 129 M C -2.261 174.235 176.300 0.327 0.000 1.272 129 M CA -0.569 54.796 55.300 0.107 0.000 0.833 129 M CB 5.204 37.706 32.600 -0.163 0.000 1.708 129 M HN 0.416 8.842 8.290 0.227 0.000 0.463 130 L N -1.088 120.301 121.223 0.276 0.000 2.476 130 L HA 0.496 5.014 4.340 0.296 0.000 0.269 130 L C -0.849 176.151 176.870 0.216 0.000 0.965 130 L CA -0.469 54.505 54.840 0.223 0.000 0.845 130 L CB 2.854 44.909 42.059 -0.007 0.000 1.259 130 L HN 0.098 8.440 8.230 0.186 0.000 0.403 131 G N 4.821 113.794 108.800 0.289 0.000 2.935 131 G HA2 0.078 4.159 3.960 0.201 0.000 0.157 131 G HA3 0.078 4.144 3.960 0.176 0.000 0.157 131 G C -0.515 174.413 174.900 0.048 0.000 1.712 131 G CA 0.322 45.532 45.100 0.183 0.000 1.071 131 G HN 0.578 9.052 8.290 0.307 0.000 0.539 132 S N 0.933 116.638 115.700 0.008 0.000 2.620 132 S HA -0.051 4.425 4.470 0.009 0.000 0.234 132 S C -0.296 174.289 174.600 -0.024 0.000 1.064 132 S CA 0.848 59.047 58.200 -0.001 0.000 0.920 132 S CB 0.989 64.194 63.200 0.009 0.000 0.826 132 S HN -0.053 8.261 8.310 0.006 0.000 0.557 133 A N -1.314 121.481 122.820 -0.042 0.000 2.437 133 A HA -0.129 4.320 4.320 -0.054 -0.161 0.606 133 A C -2.428 175.137 177.584 -0.033 0.000 0.363 133 A CA -0.228 51.785 52.037 -0.039 0.000 0.286 133 A CB 0.209 19.199 19.000 -0.017 0.000 3.420 133 A HN -0.460 7.659 8.150 -0.051 0.000 0.498 134 M N -1.618 117.964 119.600 -0.029 0.000 2.755 134 M HA 0.417 4.888 4.480 -0.014 0.000 0.273 134 M C -2.113 174.185 176.300 -0.004 0.000 1.278 134 M CA -0.711 54.577 55.300 -0.019 0.000 0.819 134 M CB 2.686 35.267 32.600 -0.032 0.000 1.694 134 M HN 0.451 8.723 8.290 -0.029 0.000 0.460 135 S N -0.378 115.324 115.700 0.002 0.000 2.632 135 S HA 0.078 4.560 4.470 0.021 0.000 0.267 135 S C -0.037 174.579 174.600 0.027 0.000 1.276 135 S CA -0.251 57.958 58.200 0.015 0.000 0.998 135 S CB 0.681 63.888 63.200 0.011 0.000 0.953 135 S HN 0.018 8.327 8.310 -0.003 0.000 0.547 136 R N 0.851 121.382 120.500 0.050 0.000 2.522 136 R HA -0.014 4.390 4.340 0.105 0.000 0.284 136 R C -0.826 175.524 176.300 0.083 0.000 1.032 136 R CA -1.145 55.013 56.100 0.096 0.000 1.049 136 R CB -0.982 29.385 30.300 0.113 0.000 0.956 136 R HN 0.193 8.490 8.270 0.045 0.000 0.422 137 P HA -0.078 4.336 4.420 -0.009 0.000 0.230 137 P C -0.478 176.828 177.300 0.010 0.000 1.158 137 P CA 0.079 63.183 63.100 0.007 0.000 0.769 137 P CB 0.578 32.249 31.700 -0.048 0.000 0.807 138 L N -2.734 118.576 121.223 0.145 0.000 3.546 138 L HA -0.362 4.282 4.340 0.507 0.000 0.668 138 L C -1.282 175.613 176.870 0.042 0.000 1.139 138 L CA -0.312 54.659 54.840 0.219 0.000 1.122 138 L CB -0.798 41.323 42.059 0.103 0.000 1.545 138 L HN -0.561 7.738 8.230 0.243 0.077 0.851 139 I N 0.845 121.348 120.570 -0.113 0.000 2.529 139 I HA 0.010 3.847 4.170 -0.555 0.000 0.284 139 I C 0.145 175.972 176.117 -0.484 0.000 1.082 139 I CA -0.322 60.620 61.300 -0.597 0.000 1.406 139 I CB 0.418 37.692 38.000 -1.210 0.000 1.405 139 I HN -0.780 7.419 8.210 -0.019 0.000 0.548 140 H N 6.376 125.202 119.070 -0.406 0.000 3.216 140 H HA 0.032 4.514 4.556 -0.123 0.000 0.263 140 H C -1.003 174.123 175.328 -0.336 0.000 1.601 140 H CA -1.246 54.652 56.048 -0.251 0.000 1.509 140 H CB -1.845 27.835 29.762 -0.137 0.000 1.759 140 H HN 0.264 8.154 8.280 -0.649 0.000 0.533 141 F N 3.662 123.660 119.950 0.080 0.000 2.059 141 F HA -0.198 4.321 4.527 -0.013 0.000 0.289 141 F C 1.100 176.893 175.800 -0.012 0.000 1.128 141 F CA 1.338 59.339 58.000 0.002 0.000 1.181 141 F CB 0.302 39.283 39.000 -0.032 0.000 1.012 141 F HN -0.564 7.662 8.300 -0.072 0.031 0.473 142 G N -1.915 107.012 108.800 0.212 0.000 2.203 142 G HA2 -0.378 3.827 3.960 0.112 0.000 0.263 142 G HA3 -0.378 3.625 3.960 0.072 0.000 0.263 142 G C -0.651 174.276 174.900 0.045 0.000 1.012 142 G CA 0.356 45.518 45.100 0.104 0.000 0.749 142 G HN 0.174 8.639 8.290 0.292 0.000 0.512 143 N N -1.698 117.005 118.700 0.006 0.000 2.171 143 N HA -0.057 4.655 4.740 -0.047 0.000 0.209 143 N C -0.018 175.430 175.510 -0.102 0.000 1.036 143 N CA 0.940 53.937 53.050 -0.088 0.000 1.042 143 N CB 0.248 38.616 38.487 -0.198 0.000 1.280 143 N HN -0.339 8.034 8.380 0.049 0.036 0.548 144 D N -2.248 118.014 120.400 -0.230 0.000 3.239 144 D HA 0.013 4.652 4.640 -0.001 0.000 0.265 144 D C 1.146 177.440 176.300 -0.010 0.000 1.442 144 D CA 1.382 55.337 54.000 -0.075 0.000 1.178 144 D CB 0.358 41.183 40.800 0.041 0.000 1.198 144 D HN 0.144 8.213 8.370 -0.502 0.000 0.366 145 Y N -1.874 118.445 120.300 0.031 0.000 2.353 145 Y HA 0.224 4.828 4.550 0.090 0.000 0.294 145 Y C 1.522 177.511 175.900 0.149 0.000 1.135 145 Y CA 1.195 59.327 58.100 0.052 0.000 1.176 145 Y CB -0.969 37.429 38.460 -0.102 0.000 1.124 145 Y HN -0.437 7.253 8.280 -0.984 0.000 0.537 146 E N 0.202 120.194 120.200 -0.346 0.000 2.219 146 E HA -0.409 3.978 4.350 0.062 0.000 0.198 146 E C 1.940 178.636 176.600 0.161 0.000 0.998 146 E CA 2.719 59.020 56.400 -0.164 0.000 0.818 146 E CB -0.871 28.493 29.700 -0.560 0.000 0.741 146 E HN 0.560 8.128 8.360 -1.320 0.000 0.477 147 D N 0.171 120.671 120.400 0.168 0.000 2.240 147 D HA -0.319 4.505 4.640 0.308 0.000 0.204 147 D C 1.878 178.343 176.300 0.275 0.000 1.018 147 D CA 3.232 57.376 54.000 0.239 0.000 0.887 147 D CB -0.082 40.801 40.800 0.138 0.000 1.087 147 D HN 0.127 8.452 8.370 0.021 0.058 0.464 148 R N -1.699 118.936 120.500 0.224 0.000 2.119 148 R HA -0.274 4.164 4.340 0.163 0.000 0.222 148 R C 1.966 178.402 176.300 0.226 0.000 1.088 148 R CA 2.635 58.853 56.100 0.196 0.000 0.984 148 R CB -0.025 30.369 30.300 0.157 0.000 0.884 148 R HN -0.505 7.885 8.270 0.200 0.000 0.447 149 Y N 0.108 120.514 120.300 0.176 0.000 2.274 149 Y HA -0.360 4.279 4.550 0.148 0.000 0.290 149 Y C 1.205 177.246 175.900 0.235 0.000 1.145 149 Y CA 3.147 61.358 58.100 0.186 0.000 1.203 149 Y CB 0.037 38.636 38.460 0.231 0.000 0.984 149 Y HN 0.543 8.969 8.280 0.406 0.098 0.533 150 Y N -1.094 119.292 120.300 0.143 0.000 2.089 150 Y HA -0.435 4.205 4.550 0.150 0.000 0.282 150 Y C 1.434 177.405 175.900 0.118 0.000 1.139 150 Y CA 2.353 60.554 58.100 0.169 0.000 1.123 150 Y CB -0.044 38.645 38.460 0.381 0.000 0.980 150 Y HN -0.779 7.764 8.280 0.464 0.015 0.493 151 R N -3.450 117.014 120.500 -0.060 0.000 2.113 151 R HA -0.382 3.701 4.340 -0.427 0.000 0.244 151 R C 2.276 178.489 176.300 -0.145 0.000 1.142 151 R CA 2.644 58.626 56.100 -0.197 0.000 0.953 151 R CB -0.545 29.737 30.300 -0.030 0.000 0.860 151 R HN -0.635 7.698 8.270 0.194 0.054 0.438 152 E N -4.974 115.176 120.200 -0.082 0.000 2.427 152 E HA -0.112 4.203 4.350 -0.058 0.000 0.196 152 E C 0.343 176.932 176.600 -0.019 0.000 1.028 152 E CA 1.478 57.841 56.400 -0.063 0.000 0.864 152 E CB 0.078 29.750 29.700 -0.046 0.000 0.813 152 E HN -0.267 8.067 8.360 -0.044 0.000 0.514 153 N N -3.508 115.119 118.700 -0.121 0.000 2.166 153 N HA 0.243 4.961 4.740 -0.037 0.000 0.213 153 N C 1.548 176.800 175.510 -0.429 0.000 1.222 153 N CA 0.422 53.326 53.050 -0.242 0.000 0.900 153 N CB 2.237 40.432 38.487 -0.487 0.000 1.055 153 N HN -0.382 7.727 8.380 -0.178 0.164 0.515 154 M N 0.780 120.252 119.600 -0.214 0.000 2.539 154 M HA -0.233 4.310 4.480 0.105 0.000 0.261 154 M C 0.513 176.778 176.300 -0.058 0.000 1.069 154 M CA 4.241 59.477 55.300 -0.106 0.000 1.081 154 M CB -0.653 31.726 32.600 -0.369 0.000 1.412 154 M HN 0.038 8.208 8.290 -0.200 0.000 0.482 155 Y N -0.747 119.444 120.300 -0.181 0.000 2.352 155 Y HA -0.201 4.320 4.550 -0.048 0.000 0.292 155 Y C 0.966 176.804 175.900 -0.103 0.000 1.136 155 Y CA 0.912 58.946 58.100 -0.110 0.000 1.227 155 Y CB -0.901 37.492 38.460 -0.113 0.000 0.991 155 Y HN -0.096 8.221 8.280 0.170 0.065 0.545 156 R N -1.192 118.635 120.500 -1.122 0.000 3.541 156 R HA 0.135 4.148 4.340 -0.545 0.000 0.277 156 R C -1.399 174.740 176.300 -0.269 0.000 1.539 156 R CA -0.245 55.358 56.100 -0.829 0.000 1.338 156 R CB -1.658 28.004 30.300 -1.064 0.000 1.343 156 R HN -0.076 7.249 8.270 -1.344 0.139 0.623 157 Y N 0.468 120.774 120.300 0.010 0.000 2.638 157 Y HA 0.284 4.936 4.550 0.170 0.000 0.339 157 Y C -2.038 173.842 175.900 -0.034 0.000 1.084 157 Y CA -4.070 54.059 58.100 0.048 0.000 1.068 157 Y CB 1.753 40.229 38.460 0.027 0.000 1.294 157 Y HN -0.746 7.444 8.280 0.006 0.094 0.480 158 P HA 0.103 4.561 4.420 0.063 0.000 0.275 158 P C -0.854 176.427 177.300 -0.031 0.000 1.228 158 P CA -0.634 62.401 63.100 -0.109 0.000 0.786 158 P CB 1.822 33.313 31.700 -0.347 0.000 0.927 159 N N -1.806 116.891 118.700 -0.005 0.000 2.422 159 N HA -0.112 4.632 4.740 0.007 0.000 0.181 159 N C -0.465 175.013 175.510 -0.054 0.000 1.080 159 N CA 0.696 53.740 53.050 -0.011 0.000 0.893 159 N CB 0.929 39.419 38.487 0.005 0.000 0.973 159 N HN 0.419 8.810 8.380 0.018 0.000 0.456 160 Q N -4.783 114.960 119.800 -0.095 0.000 2.943 160 Q HA 0.146 4.410 4.340 -0.127 0.000 0.328 160 Q C -2.154 173.740 176.000 -0.176 0.000 0.934 160 Q CA -1.182 54.538 55.803 -0.139 0.000 0.782 160 Q CB 3.019 31.667 28.738 -0.150 0.000 1.470 160 Q HN -0.502 7.659 8.270 -0.098 0.050 0.503 161 V N -5.360 114.431 119.914 -0.205 0.000 2.851 161 V HA 0.334 4.374 4.120 -0.132 0.000 0.307 161 V C -2.328 173.702 176.094 -0.107 0.000 1.129 161 V CA -2.156 60.053 62.300 -0.152 0.000 0.932 161 V CB 2.428 34.183 31.823 -0.113 0.000 1.024 161 V HN -0.155 7.900 8.190 -0.225 0.000 0.426 162 Y N 5.507 125.833 120.300 0.043 0.000 2.377 162 Y HA 0.315 5.156 4.550 0.228 -0.154 0.330 162 Y C -0.325 175.708 175.900 0.222 0.000 1.108 162 Y CA 0.757 58.936 58.100 0.132 0.000 1.308 162 Y CB 0.347 38.812 38.460 0.008 0.000 1.216 162 Y HN 0.023 8.392 8.280 0.148 0.000 0.518 163 Y N 0.304 120.722 120.300 0.195 0.000 2.974 163 Y HA 0.365 4.955 4.550 0.068 0.000 0.310 163 Y C -2.498 173.414 175.900 0.020 0.000 1.551 163 Y CA -2.295 55.855 58.100 0.082 0.000 1.084 163 Y CB 1.345 39.852 38.460 0.077 0.000 1.446 163 Y HN 0.992 9.667 8.280 0.658 0.000 0.472 164 R N -1.856 118.383 120.500 -0.436 0.000 2.854 164 R HA 0.442 4.467 4.340 -0.525 0.000 0.271 164 R C -2.309 173.674 176.300 -0.528 0.000 0.994 164 R CA -3.770 51.956 56.100 -0.623 0.000 0.945 164 R CB 2.825 32.583 30.300 -0.904 0.000 1.194 164 R HN -0.027 7.967 8.270 -0.461 0.000 0.476 165 P HA 0.195 4.665 4.420 -0.061 -0.087 0.278 165 P C 0.536 177.928 177.300 0.152 0.000 1.238 165 P CA -1.039 62.003 63.100 -0.096 0.000 0.794 165 P CB 0.947 32.561 31.700 -0.144 0.000 0.955 166 V N -3.218 116.785 119.914 0.148 0.000 2.913 166 V HA -0.297 4.164 4.120 0.471 -0.058 0.260 166 V C 1.342 177.195 176.094 -0.401 0.000 1.098 166 V CA 2.049 64.341 62.300 -0.015 0.000 1.121 166 V CB -0.552 31.075 31.823 -0.328 0.000 0.714 166 V HN 0.296 8.489 8.190 0.005 0.000 0.487 167 D N 1.923 122.049 120.400 -0.456 0.000 2.218 167 D HA -0.422 4.009 4.640 -0.350 0.000 0.194 167 D C 0.273 176.623 176.300 0.082 0.000 1.007 167 D CA 3.109 56.978 54.000 -0.218 0.000 0.879 167 D CB -0.104 40.682 40.800 -0.023 0.000 0.918 167 D HN 0.403 8.512 8.370 -0.384 0.030 0.449 168 H N -5.776 113.291 119.070 -0.004 0.000 3.007 168 H HA 0.125 4.727 4.556 0.077 0.000 0.251 168 H C -1.173 174.279 175.328 0.207 0.000 1.188 168 H CA -0.244 55.848 56.048 0.073 0.000 1.017 168 H CB 1.775 31.552 29.762 0.026 0.000 1.805 168 H HN -0.649 7.687 8.280 0.139 0.027 0.659 169 Y N -0.906 119.429 120.300 0.059 0.000 2.844 169 Y HA 0.035 4.624 4.550 0.065 0.000 0.256 169 Y C -0.778 175.236 175.900 0.190 0.000 1.134 169 Y CA 0.370 58.547 58.100 0.128 0.000 1.209 169 Y CB 3.615 42.175 38.460 0.167 0.000 1.418 169 Y HN -0.353 7.945 8.280 0.241 0.127 0.459 170 S N 0.042 115.896 115.700 0.257 0.000 3.268 170 S HA -0.360 4.140 4.470 0.050 0.000 0.347 170 S C -1.162 173.457 174.600 0.032 0.000 0.925 170 S CA 1.125 59.376 58.200 0.085 0.000 1.286 170 S CB -1.051 62.170 63.200 0.036 0.000 0.890 170 S HN -0.176 8.142 8.310 0.229 0.130 0.495 171 N N 0.221 118.912 118.700 -0.014 0.000 2.357 171 N HA 0.102 4.755 4.740 -0.144 0.000 0.284 171 N C -0.606 174.584 175.510 -0.534 0.000 1.236 171 N CA -1.207 51.744 53.050 -0.165 0.000 0.774 171 N CB 2.010 40.419 38.487 -0.130 0.000 1.534 171 N HN -0.654 7.790 8.380 0.106 0.000 0.478 172 Q N 0.928 120.375 119.800 -0.589 0.000 1.994 172 Q HA -0.309 3.161 4.340 -1.450 0.000 0.198 172 Q C 1.428 177.285 176.000 -0.239 0.000 0.976 172 Q CA 3.323 58.693 55.803 -0.722 0.000 0.828 172 Q CB 0.064 28.536 28.738 -0.444 0.000 0.894 172 Q HN 0.462 8.522 8.270 -0.350 0.000 0.432 173 N N -0.811 117.822 118.700 -0.111 0.000 2.069 173 N HA -0.322 4.417 4.740 -0.001 0.000 0.191 173 N C 1.574 177.149 175.510 0.107 0.000 1.031 173 N CA 3.376 56.421 53.050 -0.007 0.000 0.852 173 N CB -0.636 37.831 38.487 -0.033 0.000 1.018 173 N HN 0.223 8.516 8.380 -0.145 0.000 0.423 174 N N -1.450 117.327 118.700 0.129 0.000 2.166 174 N HA -0.296 4.577 4.740 0.222 0.000 0.186 174 N C 1.686 177.406 175.510 0.349 0.000 1.019 174 N CA 3.187 56.373 53.050 0.228 0.000 0.856 174 N CB -0.586 37.963 38.487 0.103 0.000 0.993 174 N HN 0.270 8.675 8.380 0.043 0.000 0.426 175 F N -4.343 115.693 119.950 0.144 0.000 2.771 175 F HA -0.124 4.584 4.527 0.303 0.000 0.299 175 F C 0.147 176.019 175.800 0.119 0.000 1.177 175 F CA 2.155 60.272 58.000 0.195 0.000 1.450 175 F CB -0.362 38.751 39.000 0.190 0.000 1.114 175 F HN -0.571 7.961 8.300 0.590 0.122 0.587 176 V N -2.074 117.984 119.914 0.239 0.000 2.870 176 V HA -0.101 4.094 4.120 0.124 0.000 0.232 176 V C 1.173 177.333 176.094 0.110 0.000 1.161 176 V CA 1.208 63.592 62.300 0.139 0.000 1.204 176 V CB 0.218 32.094 31.823 0.088 0.000 1.003 176 V HN -0.256 7.878 8.190 0.237 0.197 0.499 177 H N 1.718 120.827 119.070 0.065 0.000 2.254 177 H HA -0.478 4.096 4.556 0.030 0.000 0.294 177 H C 1.538 176.898 175.328 0.053 0.000 1.071 177 H CA 4.978 61.054 56.048 0.047 0.000 1.228 177 H CB 0.266 30.052 29.762 0.039 0.000 1.358 177 H HN 0.412 8.838 8.280 0.244 0.000 0.495 178 D N -1.447 119.079 120.400 0.210 0.000 2.183 178 D HA -0.193 4.493 4.640 0.078 0.000 0.203 178 D C 2.028 178.352 176.300 0.040 0.000 0.969 178 D CA 3.045 57.140 54.000 0.159 0.000 0.842 178 D CB 0.046 41.031 40.800 0.308 0.000 0.957 178 D HN -0.485 8.089 8.370 0.339 0.000 0.484 179 c N 0.826 119.476 118.600 0.083 0.000 2.436 179 c HA -0.197 4.407 4.570 0.057 0.000 0.277 179 c C 2.364 176.448 174.090 -0.010 0.000 1.241 179 c CA 3.140 59.508 56.329 0.065 0.000 1.721 179 c CB -1.826 40.770 42.510 0.143 0.000 2.043 179 c HN -0.525 7.774 8.230 0.145 0.018 0.472 180 V N 1.900 121.788 119.914 -0.043 0.000 2.252 180 V HA -0.596 3.478 4.120 -0.077 0.000 0.249 180 V C 1.943 177.962 176.094 -0.125 0.000 1.056 180 V CA 5.175 67.421 62.300 -0.091 0.000 1.022 180 V CB -0.329 31.428 31.823 -0.110 0.000 0.641 180 V HN 0.407 8.583 8.190 -0.023 0.000 0.445 181 N N -0.989 117.607 118.700 -0.173 0.000 2.094 181 N HA -0.299 4.342 4.740 -0.165 0.000 0.191 181 N C 2.417 177.836 175.510 -0.152 0.000 1.023 181 N CA 3.045 55.992 53.050 -0.172 0.000 0.857 181 N CB 0.055 38.427 38.487 -0.192 0.000 1.013 181 N HN -0.332 7.919 8.380 -0.215 0.000 0.426 182 I N -0.578 119.883 120.570 -0.181 0.000 2.233 182 I HA -0.313 3.693 4.170 -0.272 0.000 0.243 182 I C 1.704 177.745 176.117 -0.125 0.000 1.093 182 I CA 2.713 63.859 61.300 -0.257 0.000 1.380 182 I CB -1.216 36.483 38.000 -0.500 0.000 1.067 182 I HN 0.319 8.425 8.210 -0.164 0.006 0.413 183 T N 2.836 117.371 114.554 -0.031 0.000 2.708 183 T HA -0.383 4.132 4.350 0.274 0.000 0.266 183 T C 2.169 176.874 174.700 0.008 0.000 1.037 183 T CA 4.939 67.082 62.100 0.072 0.000 1.146 183 T CB -0.088 68.788 68.868 0.013 0.000 0.865 183 T HN 0.105 8.312 8.240 -0.055 0.000 0.435 184 V N -0.075 119.794 119.914 -0.074 0.000 2.295 184 V HA -0.376 3.661 4.120 -0.138 0.000 0.246 184 V C 2.513 178.547 176.094 -0.100 0.000 1.049 184 V CA 4.128 66.358 62.300 -0.116 0.000 1.024 184 V CB -0.428 31.309 31.823 -0.143 0.000 0.648 184 V HN 0.437 8.572 8.190 -0.091 0.000 0.447 185 K N 0.483 120.826 120.400 -0.094 0.000 2.063 185 K HA -0.319 3.948 4.320 -0.088 0.000 0.208 185 K C 1.804 178.367 176.600 -0.061 0.000 1.048 185 K CA 3.184 59.419 56.287 -0.088 0.000 0.928 185 K CB -0.367 32.071 32.500 -0.104 0.000 0.713 185 K HN -0.701 7.487 8.250 -0.104 0.000 0.442 186 Q N -6.130 113.652 119.800 -0.031 0.000 2.482 186 Q HA -0.102 4.226 4.340 -0.019 0.000 0.209 186 Q C 1.717 177.799 176.000 0.138 0.000 0.961 186 Q CA 0.446 56.270 55.803 0.035 0.000 0.945 186 Q CB -0.690 28.073 28.738 0.042 0.000 1.012 186 Q HN 0.015 8.079 8.270 -0.037 0.184 0.515 187 H N -1.143 117.890 119.070 -0.061 0.000 2.551 187 H HA 0.257 4.817 4.556 0.006 0.000 0.271 187 H C 1.203 176.413 175.328 -0.197 0.000 0.984 187 H CA 1.117 57.095 56.048 -0.116 0.000 1.164 187 H CB 1.373 30.992 29.762 -0.238 0.000 1.437 187 H HN -0.024 8.091 8.280 0.061 0.202 0.550 188 T N -0.318 114.163 114.554 -0.122 0.000 3.044 188 T HA -0.074 4.287 4.350 0.018 0.000 0.237 188 T C 1.538 176.242 174.700 0.008 0.000 1.001 188 T CA 2.943 65.010 62.100 -0.055 0.000 1.160 188 T CB 1.049 69.872 68.868 -0.074 0.000 0.889 188 T HN -0.269 7.787 8.240 -0.080 0.137 0.442 189 V N 2.864 122.771 119.914 -0.013 0.000 2.214 189 V HA -0.446 3.672 4.120 -0.003 0.000 0.247 189 V C 1.947 178.042 176.094 0.003 0.000 1.051 189 V CA 4.700 66.994 62.300 -0.009 0.000 1.003 189 V CB -0.826 30.977 31.823 -0.033 0.000 0.635 189 V HN 0.500 8.671 8.190 -0.031 0.000 0.447 190 T N -1.356 113.203 114.554 0.008 0.000 2.737 190 T HA -0.289 4.072 4.350 0.018 0.000 0.269 190 T C 2.027 176.736 174.700 0.015 0.000 1.040 190 T CA 4.083 66.196 62.100 0.021 0.000 1.142 190 T CB -0.057 68.843 68.868 0.054 0.000 0.861 190 T HN 0.004 8.251 8.240 0.011 0.000 0.456 191 T N 2.956 117.516 114.554 0.010 0.000 3.014 191 T HA -0.062 4.287 4.350 -0.001 0.000 0.263 191 T C 1.375 176.097 174.700 0.035 0.000 1.078 191 T CA 3.993 66.102 62.100 0.016 0.000 1.135 191 T CB -0.224 68.662 68.868 0.029 0.000 0.895 191 T HN -0.752 7.377 8.240 0.005 0.114 0.480 192 T N 3.219 117.798 114.554 0.042 0.000 2.929 192 T HA -0.175 4.198 4.350 0.038 0.000 0.271 192 T C 1.909 176.619 174.700 0.017 0.000 1.085 192 T CA 3.711 65.831 62.100 0.033 0.000 1.125 192 T CB -0.261 68.627 68.868 0.034 0.000 0.874 192 T HN 0.114 8.287 8.240 0.042 0.092 0.494 193 T N 3.309 117.871 114.554 0.013 0.000 2.833 193 T HA -0.275 4.080 4.350 0.008 0.000 0.269 193 T C 0.734 175.437 174.700 0.006 0.000 1.054 193 T CA 3.006 65.111 62.100 0.009 0.000 1.135 193 T CB 0.000 68.874 68.868 0.010 0.000 0.869 193 T HN -0.574 7.546 8.240 0.015 0.129 0.466 194 K N -1.317 119.086 120.400 0.005 0.000 2.487 194 K HA -0.018 4.302 4.320 -0.001 0.000 0.192 194 K C 0.158 176.753 176.600 -0.008 0.000 1.027 194 K CA -0.107 56.179 56.287 -0.003 0.000 1.054 194 K CB 0.130 32.626 32.500 -0.007 0.000 0.824 194 K HN -0.370 7.730 8.250 0.008 0.155 0.510 195 G N -1.803 106.995 108.800 -0.003 0.000 2.159 195 G HA2 -0.433 3.578 3.960 0.001 0.000 0.256 195 G HA3 -0.433 3.521 3.960 -0.010 0.000 0.256 195 G C -0.078 174.814 174.900 -0.014 0.000 0.977 195 G CA 0.132 45.228 45.100 -0.006 0.000 0.652 195 G HN -0.274 7.796 8.290 0.004 0.222 0.531 196 E N 0.164 120.354 120.200 -0.017 0.000 2.416 196 E HA -0.059 4.235 4.350 -0.093 0.000 0.254 196 E C -0.921 175.665 176.600 -0.023 0.000 1.241 196 E CA 0.113 56.479 56.400 -0.056 0.000 0.969 196 E CB 1.138 30.796 29.700 -0.070 0.000 0.999 196 E HN -0.418 7.895 8.360 -0.004 0.044 0.481 197 N N -0.860 117.777 118.700 -0.104 0.000 2.455 197 N HA 0.061 4.864 4.740 0.105 0.000 0.278 197 N C -2.083 173.301 175.510 -0.210 0.000 1.291 197 N CA -0.656 52.376 53.050 -0.029 0.000 0.780 197 N CB 1.836 40.300 38.487 -0.037 0.000 1.520 197 N HN 0.101 8.336 8.380 -0.242 0.000 0.486 198 F N -2.433 117.540 119.950 0.039 0.000 2.601 198 F HA 0.213 4.787 4.527 0.079 0.000 0.309 198 F C -0.153 175.685 175.800 0.062 0.000 1.089 198 F CA -0.956 57.087 58.000 0.071 0.000 0.940 198 F CB 3.732 42.794 39.000 0.103 0.000 1.273 198 F HN 0.195 8.643 8.300 0.246 0.000 0.450 199 T N 1.018 115.704 114.554 0.221 0.000 2.927 199 T HA 0.259 4.680 4.350 0.119 0.000 0.281 199 T C 0.705 175.504 174.700 0.166 0.000 0.998 199 T CA -1.920 60.270 62.100 0.150 0.000 1.019 199 T CB 2.177 71.101 68.868 0.094 0.000 1.061 199 T HN 0.707 9.447 8.240 0.229 -0.363 0.518 200 E N 1.393 121.652 120.200 0.100 0.000 2.097 200 E HA -0.331 4.068 4.350 0.081 0.000 0.196 200 E C 2.070 178.726 176.600 0.093 0.000 1.000 200 E CA 4.527 60.974 56.400 0.079 0.000 0.804 200 E CB -0.645 29.080 29.700 0.041 0.000 0.740 200 E HN 0.673 9.076 8.360 0.072 0.000 0.454 201 T N 0.453 115.062 114.554 0.091 0.000 2.665 201 T HA -0.404 4.006 4.350 0.101 0.000 0.268 201 T C 1.582 176.414 174.700 0.219 0.000 1.035 201 T CA 4.471 66.644 62.100 0.123 0.000 1.151 201 T CB -0.471 68.424 68.868 0.044 0.000 0.862 201 T HN 0.039 8.314 8.240 0.058 0.000 0.438 202 D N 2.219 122.803 120.400 0.306 0.000 2.097 202 D HA -0.155 4.801 4.640 0.526 0.000 0.197 202 D C 2.499 178.973 176.300 0.290 0.000 0.984 202 D CA 3.084 57.345 54.000 0.434 0.000 0.826 202 D CB -0.333 40.788 40.800 0.536 0.000 0.973 202 D HN -0.469 7.927 8.370 0.264 0.133 0.460 203 I N 0.052 120.743 120.570 0.202 0.000 2.163 203 I HA -0.480 3.676 4.170 -0.023 0.000 0.243 203 I C 1.830 177.938 176.117 -0.014 0.000 1.085 203 I CA 2.743 64.071 61.300 0.047 0.000 1.347 203 I CB -1.021 37.001 38.000 0.036 0.000 1.044 203 I HN -0.015 8.329 8.210 0.224 0.000 0.408 204 K N 0.612 121.022 120.400 0.017 0.000 2.057 204 K HA -0.256 4.057 4.320 -0.012 0.000 0.206 204 K C 2.586 179.169 176.600 -0.029 0.000 1.050 204 K CA 3.692 59.977 56.287 -0.004 0.000 0.935 204 K CB -0.015 32.495 32.500 0.018 0.000 0.715 204 K HN -0.255 8.027 8.250 0.053 0.000 0.439 205 I N -0.172 120.357 120.570 -0.068 0.000 2.163 205 I HA -0.471 3.595 4.170 -0.174 0.000 0.243 205 I C 1.992 178.007 176.117 -0.171 0.000 1.085 205 I CA 4.168 65.387 61.300 -0.135 0.000 1.347 205 I CB -0.667 37.289 38.000 -0.073 0.000 1.044 205 I HN -0.132 8.073 8.210 -0.009 0.000 0.408 206 M N 1.411 120.788 119.600 -0.371 0.000 2.065 206 M HA -0.579 3.427 4.480 -0.791 0.000 0.259 206 M C 1.586 177.720 176.300 -0.276 0.000 1.069 206 M CA 4.596 59.572 55.300 -0.540 0.000 1.110 206 M CB -0.010 32.270 32.600 -0.533 0.000 1.328 206 M HN 0.344 8.481 8.290 -0.254 0.000 0.405 207 E N -0.867 119.230 120.200 -0.170 0.000 2.049 207 E HA -0.500 3.769 4.350 -0.135 0.000 0.198 207 E C 2.451 179.002 176.600 -0.083 0.000 1.007 207 E CA 3.902 60.233 56.400 -0.116 0.000 0.809 207 E CB -0.516 29.138 29.700 -0.078 0.000 0.749 207 E HN 0.392 8.552 8.360 -0.150 0.110 0.450 208 R N -1.605 118.878 120.500 -0.028 0.000 2.083 208 R HA -0.257 4.070 4.340 -0.021 0.000 0.237 208 R C 2.734 178.978 176.300 -0.093 0.000 1.137 208 R CA 2.736 58.830 56.100 -0.009 0.000 0.951 208 R CB -0.221 30.178 30.300 0.166 0.000 0.851 208 R HN -0.077 8.193 8.270 -0.001 0.000 0.434 209 V N 0.255 120.100 119.914 -0.115 0.000 2.255 209 V HA -0.503 3.526 4.120 -0.153 0.000 0.247 209 V C 1.830 177.857 176.094 -0.111 0.000 1.051 209 V CA 4.580 66.801 62.300 -0.132 0.000 1.018 209 V CB 0.063 31.819 31.823 -0.112 0.000 0.641 209 V HN -0.165 7.970 8.190 -0.091 0.000 0.445 210 V N -0.584 119.253 119.914 -0.128 0.000 2.568 210 V HA -0.621 3.435 4.120 -0.107 0.000 0.253 210 V C 1.579 177.629 176.094 -0.075 0.000 1.072 210 V CA 4.319 66.552 62.300 -0.112 0.000 1.084 210 V CB -0.558 31.182 31.823 -0.139 0.000 0.676 210 V HN 0.379 8.474 8.190 -0.157 0.000 0.469 211 E N 0.149 120.308 120.200 -0.068 0.000 2.033 211 E HA -0.502 3.833 4.350 -0.025 0.000 0.199 211 E C 2.186 178.766 176.600 -0.033 0.000 1.011 211 E CA 3.981 60.356 56.400 -0.041 0.000 0.815 211 E CB -0.209 29.465 29.700 -0.043 0.000 0.755 211 E HN 0.291 8.411 8.360 -0.081 0.191 0.451 212 Q N -2.032 117.733 119.800 -0.059 0.000 2.124 212 Q HA -0.256 4.060 4.340 -0.039 0.000 0.202 212 Q C 3.013 178.990 176.000 -0.038 0.000 0.977 212 Q CA 2.722 58.492 55.803 -0.055 0.000 0.850 212 Q CB -0.492 28.189 28.738 -0.094 0.000 0.901 212 Q HN -0.547 7.673 8.270 -0.083 0.000 0.429 213 M N 0.126 119.696 119.600 -0.050 0.000 2.229 213 M HA -0.226 4.224 4.480 -0.051 0.000 0.264 213 M C 2.501 178.772 176.300 -0.048 0.000 1.063 213 M CA 4.280 59.547 55.300 -0.056 0.000 1.114 213 M CB -0.024 32.532 32.600 -0.074 0.000 1.387 213 M HN -0.169 8.084 8.290 -0.062 0.000 0.420 214 c N 0.135 118.724 118.600 -0.019 0.000 2.457 214 c HA -0.221 4.353 4.570 0.006 0.000 0.278 214 c C 2.409 176.571 174.090 0.121 0.000 1.309 214 c CA 4.416 60.769 56.329 0.040 0.000 1.735 214 c CB -1.825 40.720 42.510 0.058 0.000 1.992 214 c HN 0.636 8.661 8.230 -0.025 0.189 0.493 215 I N 0.352 120.977 120.570 0.090 0.000 2.208 215 I HA -0.628 3.642 4.170 0.167 0.000 0.245 215 I C 1.934 178.134 176.117 0.138 0.000 1.097 215 I CA 4.906 66.280 61.300 0.122 0.000 1.363 215 I CB -0.446 37.593 38.000 0.065 0.000 1.051 215 I HN 0.402 8.639 8.210 0.046 0.000 0.413 216 T N 1.510 116.098 114.554 0.057 0.000 2.708 216 T HA -0.426 3.947 4.350 0.038 0.000 0.266 216 T C 2.243 176.956 174.700 0.021 0.000 1.037 216 T CA 4.848 66.963 62.100 0.025 0.000 1.146 216 T CB -0.482 68.375 68.868 -0.018 0.000 0.865 216 T HN -0.309 7.855 8.240 0.024 0.091 0.435 217 Q N 1.261 121.042 119.800 -0.031 0.000 2.124 217 Q HA -0.270 3.948 4.340 -0.204 0.000 0.202 217 Q C 1.909 178.021 176.000 0.186 0.000 0.977 217 Q CA 3.151 58.850 55.803 -0.173 0.000 0.850 217 Q CB -0.604 27.746 28.738 -0.647 0.000 0.901 217 Q HN 0.141 8.278 8.270 -0.046 0.105 0.429 218 Y N 1.812 122.249 120.300 0.228 0.000 2.081 218 Y HA -0.504 4.213 4.550 0.278 0.000 0.280 218 Y C 1.823 177.754 175.900 0.051 0.000 1.163 218 Y CA 3.338 61.521 58.100 0.139 0.000 1.135 218 Y CB -0.330 38.079 38.460 -0.085 0.000 0.970 218 Y HN 0.098 8.619 8.280 0.403 0.000 0.498 219 Q N -2.728 117.021 119.800 -0.085 0.000 2.170 219 Q HA -0.438 3.632 4.340 -0.449 0.000 0.203 219 Q C 2.574 178.516 176.000 -0.097 0.000 0.976 219 Q CA 3.423 59.110 55.803 -0.194 0.000 0.858 219 Q CB -0.281 28.443 28.738 -0.023 0.000 0.907 219 Q HN -0.533 7.734 8.270 0.136 0.084 0.433 220 R N -1.061 119.437 120.500 -0.003 0.000 2.082 220 R HA -0.273 4.083 4.340 0.026 0.000 0.234 220 R C 2.842 179.186 176.300 0.075 0.000 1.136 220 R CA 1.925 58.053 56.100 0.046 0.000 0.935 220 R CB -1.002 29.339 30.300 0.069 0.000 0.842 220 R HN 0.003 8.285 8.270 0.021 0.000 0.430 221 E N -1.330 118.949 120.200 0.133 0.000 2.072 221 E HA -0.257 4.171 4.350 0.131 0.000 0.191 221 E C 2.428 179.034 176.600 0.009 0.000 0.985 221 E CA 2.241 58.709 56.400 0.114 0.000 0.801 221 E CB -0.590 29.232 29.700 0.203 0.000 0.750 221 E HN -0.735 7.754 8.360 0.216 0.000 0.452 222 S N 0.615 116.214 115.700 -0.169 0.000 2.374 222 S HA -0.418 3.961 4.470 -0.151 0.000 0.227 222 S C 2.092 176.780 174.600 0.146 0.000 1.037 222 S CA 3.531 61.630 58.200 -0.169 0.000 1.024 222 S CB -0.147 62.696 63.200 -0.596 0.000 0.861 222 S HN 0.301 8.324 8.310 -0.302 0.106 0.456 223 Q N 0.029 119.882 119.800 0.088 0.000 2.135 223 Q HA -0.338 4.098 4.340 0.159 0.000 0.204 223 Q C 2.392 178.474 176.000 0.136 0.000 0.981 223 Q CA 3.043 58.916 55.803 0.116 0.000 0.856 223 Q CB -0.049 28.714 28.738 0.040 0.000 0.902 223 Q HN -0.167 8.101 8.270 -0.003 0.000 0.425 224 A N -0.670 122.223 122.820 0.122 0.000 1.968 224 A HA -0.164 4.212 4.320 0.094 0.000 0.217 224 A C 1.919 179.598 177.584 0.158 0.000 1.169 224 A CA 2.506 54.615 52.037 0.121 0.000 0.638 224 A CB -0.691 18.376 19.000 0.113 0.000 0.812 224 A HN -0.449 7.647 8.150 0.107 0.119 0.446 225 Y N -0.447 119.852 120.300 -0.000 0.000 2.263 225 Y HA -0.370 4.160 4.550 -0.034 0.000 0.292 225 Y C 1.384 177.236 175.900 -0.080 0.000 1.130 225 Y CA 3.451 61.516 58.100 -0.058 0.000 1.179 225 Y CB 0.309 38.696 38.460 -0.121 0.000 0.998 225 Y HN -0.396 7.943 8.280 0.247 0.090 0.532 226 Y N -3.354 116.974 120.300 0.047 0.000 2.181 226 Y HA -0.534 3.991 4.550 -0.041 0.000 0.288 226 Y C 2.171 178.041 175.900 -0.050 0.000 1.146 226 Y CA 4.105 62.193 58.100 -0.021 0.000 1.164 226 Y CB -0.229 38.225 38.460 -0.010 0.000 0.982 226 Y HN 0.338 8.652 8.280 0.237 0.108 0.515 227 Q N -2.412 117.470 119.800 0.137 0.000 2.096 227 Q HA -0.305 4.074 4.340 0.066 0.000 0.204 227 Q C 2.622 178.622 176.000 0.001 0.000 0.982 227 Q CA 3.229 59.069 55.803 0.061 0.000 0.850 227 Q CB -0.149 28.620 28.738 0.052 0.000 0.901 227 Q HN -0.592 7.781 8.270 0.170 0.000 0.422 228 R N -1.109 119.361 120.500 -0.049 0.000 4.902 228 R HA -0.135 4.161 4.340 -0.073 0.000 0.201 228 R C -0.296 175.886 176.300 -0.196 0.000 2.020 228 R CA 0.029 56.060 56.100 -0.115 0.000 1.674 228 R CB -1.571 28.651 30.300 -0.130 0.000 1.349 228 R HN -0.628 7.536 8.270 -0.039 0.082 0.813 229 G N -0.775 107.955 108.800 -0.117 0.000 3.121 229 G HA2 0.240 4.101 3.960 -0.165 0.000 0.133 229 G HA3 0.240 4.180 3.960 -0.128 -0.058 0.133 229 G C -1.855 173.026 174.900 -0.032 0.000 1.398 229 G CA 0.567 45.597 45.100 -0.117 0.000 1.037 229 G HN -0.247 7.920 8.290 -0.054 0.091 0.644 230 A N -0.584 122.253 122.820 0.028 0.000 2.594 230 A HA 0.293 4.619 4.320 0.011 0.000 0.296 230 A C -0.971 176.643 177.584 0.051 0.000 1.061 230 A CA 0.185 52.240 52.037 0.030 0.000 0.689 230 A CB 1.158 20.174 19.000 0.027 0.000 1.280 230 A HN -0.249 7.947 8.150 0.077 0.000 0.406 231 S N 0.000 115.715 115.700 0.025 0.000 2.498 231 S HA 0.000 4.475 4.470 0.008 0.000 0.327 231 S CA 0.000 58.208 58.200 0.013 0.000 1.107 231 S CB 0.000 63.202 63.200 0.003 0.000 0.593 231 S HN 0.000 8.319 8.310 0.015 0.000 0.517