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 1xyk_1_A DATA FIRST_RESID 121 DATA SEQUENCE VVGGLGGYML GSAMSRPLIH FGNDYEDRYY RENMYRYPDQ VYYRPVDQYS DATA SEQUENCE NQNNFVRDCV NITVKQHTVT TTTKGENFTE TDMKIMERVV EQMCVTQYQK DATA SEQUENCE ESEAYYQRGA 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 4.117 4.120 -0.005 0.000 0.244 121 V C 0.000 176.090 176.094 -0.007 0.000 1.182 121 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 121 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 122 V N 7.305 127.214 119.914 -0.008 0.000 2.739 122 V HA 0.455 4.563 4.120 -0.020 0.000 0.293 122 V C -1.925 174.160 176.094 -0.015 0.000 1.199 122 V CA 0.135 62.429 62.300 -0.009 0.000 0.931 122 V CB 1.815 33.646 31.823 0.013 0.000 1.052 122 V HN -0.005 8.180 8.190 -0.008 0.000 0.441 123 G N 6.031 114.813 108.800 -0.030 0.000 4.002 123 G HA2 0.120 4.064 3.960 -0.027 0.000 0.280 123 G HA3 0.120 4.063 3.960 -0.028 0.000 0.280 123 G C -1.606 173.265 174.900 -0.048 0.000 3.418 123 G CA 0.635 45.715 45.100 -0.032 0.000 0.589 123 G HN 0.151 8.417 8.290 -0.041 0.000 0.283 124 G N 1.323 110.088 108.800 -0.059 0.000 3.755 124 G HA2 0.033 3.954 3.960 -0.065 0.000 0.180 124 G HA3 0.033 3.941 3.960 -0.088 0.000 0.180 124 G C -0.817 174.029 174.900 -0.089 0.000 1.374 124 G CA 0.827 45.882 45.100 -0.075 0.000 0.860 124 G HN -0.292 7.966 8.290 -0.053 0.000 0.743 125 L N 0.771 121.934 121.223 -0.101 0.000 2.395 125 L HA 0.069 4.313 4.340 -0.161 0.000 0.269 125 L C -0.698 176.110 176.870 -0.104 0.000 1.133 125 L CA -0.434 54.321 54.840 -0.141 0.000 0.812 125 L CB 0.374 42.310 42.059 -0.206 0.000 1.125 125 L HN -0.596 7.582 8.230 -0.085 0.000 0.452 126 G N 1.893 110.626 108.800 -0.112 0.000 2.348 126 G HA2 -0.040 3.893 3.960 -0.045 0.000 0.196 126 G HA3 -0.040 3.895 3.960 -0.042 0.000 0.196 126 G C -1.826 173.049 174.900 -0.042 0.000 2.862 126 G CA 0.361 45.425 45.100 -0.059 0.000 0.802 126 G HN -0.350 8.025 8.290 -0.156 -0.179 0.500 127 G N 2.980 111.772 108.800 -0.013 0.000 4.032 127 G HA2 0.068 4.059 3.960 0.052 0.000 0.209 127 G HA3 0.068 4.045 3.960 0.028 0.000 0.209 127 G C -1.342 173.688 174.900 0.217 0.000 1.510 127 G CA 0.843 45.980 45.100 0.063 0.000 0.955 127 G HN 0.002 8.282 8.290 -0.018 0.000 0.583 128 Y N 1.366 121.620 120.300 -0.078 0.000 2.408 128 Y HA 0.142 4.656 4.550 -0.059 0.000 0.324 128 Y C -0.171 175.714 175.900 -0.026 0.000 1.302 128 Y CA -0.417 57.657 58.100 -0.042 0.000 1.384 128 Y CB 1.554 40.028 38.460 0.023 0.000 1.367 128 Y HN -0.776 7.766 8.280 0.157 -0.168 0.525 129 M N -1.584 117.995 119.600 -0.035 0.000 1.801 129 M HA 0.059 4.522 4.480 -0.028 0.000 0.198 129 M C -1.136 175.283 176.300 0.198 0.000 1.248 129 M CA 0.164 55.416 55.300 -0.079 0.000 0.893 129 M CB 1.314 33.608 32.600 -0.510 0.000 1.199 129 M HN 0.035 8.186 8.290 -0.231 0.000 0.482 130 L N -0.356 121.003 121.223 0.226 0.000 2.372 130 L HA 0.339 4.887 4.340 0.346 0.000 0.274 130 L C -1.147 175.948 176.870 0.375 0.000 0.988 130 L CA -1.001 54.020 54.840 0.302 0.000 0.833 130 L CB 1.902 44.092 42.059 0.217 0.000 1.236 130 L HN 0.001 8.316 8.230 0.142 0.000 0.410 131 G N 4.396 113.394 108.800 0.330 0.000 2.504 131 G HA2 0.185 4.253 3.960 0.172 0.000 0.288 131 G HA3 0.185 4.350 3.960 0.075 -0.160 0.288 131 G C -1.228 173.699 174.900 0.046 0.000 1.182 131 G CA -1.428 43.772 45.100 0.166 0.000 0.894 131 G HN 0.483 8.903 8.290 0.216 0.000 0.521 132 S N -0.432 115.260 115.700 -0.014 0.000 2.579 132 S HA -0.134 4.348 4.470 0.019 0.000 0.275 132 S C -0.236 174.356 174.600 -0.013 0.000 1.345 132 S CA 0.553 58.750 58.200 -0.005 0.000 1.031 132 S CB 0.970 64.160 63.200 -0.016 0.000 0.892 132 S HN 0.084 8.351 8.310 -0.073 0.000 0.529 133 A N 1.341 124.159 122.820 -0.002 0.000 2.296 133 A HA 0.782 5.309 4.320 -0.017 -0.217 0.264 133 A C -0.875 176.705 177.584 -0.006 0.000 1.097 133 A CA -0.536 51.497 52.037 -0.006 0.000 0.811 133 A CB 1.483 20.486 19.000 0.006 0.000 1.072 133 A HN 0.349 8.503 8.150 0.007 0.000 0.495 134 M N -4.255 115.341 119.600 -0.005 0.000 3.419 134 M HA 0.223 4.702 4.480 -0.002 0.000 0.287 134 M C -1.536 174.766 176.300 0.003 0.000 1.333 134 M CA -0.599 54.699 55.300 -0.004 0.000 0.843 134 M CB 2.267 34.859 32.600 -0.013 0.000 1.686 134 M HN -0.272 8.015 8.290 -0.005 0.000 0.491 135 S N 0.634 116.335 115.700 0.002 0.000 2.614 135 S HA -0.003 4.479 4.470 0.020 0.000 0.265 135 S C 0.147 174.751 174.600 0.006 0.000 1.303 135 S CA -0.050 58.155 58.200 0.009 0.000 1.000 135 S CB 1.014 64.216 63.200 0.003 0.000 0.935 135 S HN 0.067 8.375 8.310 -0.003 0.000 0.551 136 R N 1.866 122.378 120.500 0.020 0.000 2.488 136 R HA 0.007 4.348 4.340 0.002 0.000 0.317 136 R C -1.518 174.780 176.300 -0.003 0.000 0.941 136 R CA -0.758 55.348 56.100 0.011 0.000 1.076 136 R CB -1.480 28.838 30.300 0.031 0.000 0.917 136 R HN 0.159 8.450 8.270 0.036 0.000 0.407 137 P HA 0.265 4.662 4.420 -0.039 0.000 0.274 137 P C -1.787 175.497 177.300 -0.026 0.000 1.256 137 P CA -0.702 62.378 63.100 -0.033 0.000 0.795 137 P CB 1.206 32.879 31.700 -0.046 0.000 1.038 138 L N 0.632 121.817 121.223 -0.064 0.000 2.611 138 L HA 0.261 4.596 4.340 -0.008 0.000 0.263 138 L C -1.498 175.258 176.870 -0.190 0.000 0.969 138 L CA -0.116 54.687 54.840 -0.062 0.000 0.894 138 L CB 1.328 43.373 42.059 -0.023 0.000 1.229 138 L HN 0.046 8.295 8.230 -0.097 -0.077 0.416 139 I N 3.288 123.686 120.570 -0.288 0.000 2.519 139 I HA 0.112 3.898 4.170 -0.639 0.000 0.287 139 I C -0.000 175.755 176.117 -0.603 0.000 1.047 139 I CA -0.875 60.073 61.300 -0.587 0.000 1.381 139 I CB 1.173 38.740 38.000 -0.722 0.000 1.417 139 I HN -0.160 7.938 8.210 -0.187 0.000 0.540 140 H N 4.387 123.221 119.070 -0.393 0.000 3.118 140 H HA 0.107 4.585 4.556 -0.130 0.000 0.266 140 H C -0.842 174.302 175.328 -0.307 0.000 1.465 140 H CA -0.940 54.961 56.048 -0.246 0.000 1.460 140 H CB -1.461 28.220 29.762 -0.134 0.000 1.661 140 H HN 0.151 7.751 8.280 -1.133 0.000 0.516 141 F N 2.370 122.358 119.950 0.063 0.000 2.407 141 F HA -0.133 4.408 4.527 0.023 0.000 0.299 141 F C 1.380 177.190 175.800 0.016 0.000 1.097 141 F CA 0.635 58.644 58.000 0.015 0.000 1.422 141 F CB -0.058 38.913 39.000 -0.049 0.000 1.067 141 F HN -0.345 7.975 8.300 0.035 0.000 0.539 142 G N -1.982 106.926 108.800 0.180 0.000 2.238 142 G HA2 -0.517 3.497 3.960 0.089 0.000 0.270 142 G HA3 -0.517 3.482 3.960 0.064 0.000 0.270 142 G C -0.399 174.560 174.900 0.099 0.000 0.977 142 G CA 0.524 45.686 45.100 0.103 0.000 0.639 142 G HN 0.352 8.723 8.290 0.191 0.034 0.544 143 N N 0.788 119.563 118.700 0.125 0.000 2.434 143 N HA 0.061 4.854 4.740 0.089 0.000 0.272 143 N C -0.859 174.709 175.510 0.096 0.000 1.040 143 N CA -0.007 53.105 53.050 0.103 0.000 0.956 143 N CB 1.072 39.620 38.487 0.102 0.000 1.108 143 N HN -0.303 8.068 8.380 0.180 0.117 0.481 144 D N 6.452 126.912 120.400 0.101 0.000 2.183 144 D HA -0.192 4.493 4.640 0.075 0.000 0.205 144 D C 1.930 178.282 176.300 0.086 0.000 0.962 144 D CA 2.627 56.679 54.000 0.087 0.000 0.849 144 D CB 0.369 41.219 40.800 0.082 0.000 0.978 144 D HN 0.662 9.093 8.370 0.102 0.000 0.488 145 Y N 1.119 121.438 120.300 0.031 0.000 2.081 145 Y HA -0.324 4.262 4.550 0.059 0.000 0.280 145 Y C 1.696 177.619 175.900 0.039 0.000 1.163 145 Y CA 3.177 61.298 58.100 0.035 0.000 1.135 145 Y CB -0.294 38.167 38.460 0.003 0.000 0.970 145 Y HN -0.271 8.152 8.280 0.237 0.000 0.498 146 E N -1.981 117.957 120.200 -0.436 0.000 2.110 146 E HA -0.401 3.260 4.350 -1.147 0.000 0.193 146 E C 2.537 178.889 176.600 -0.414 0.000 0.988 146 E CA 3.270 59.301 56.400 -0.614 0.000 0.804 146 E CB -0.639 28.904 29.700 -0.261 0.000 0.745 146 E HN 0.106 8.472 8.360 0.009 0.000 0.458 147 D N -0.233 120.081 120.400 -0.143 0.000 2.084 147 D HA -0.246 4.449 4.640 0.091 0.000 0.196 147 D C 2.020 178.316 176.300 -0.005 0.000 0.985 147 D CA 3.042 57.051 54.000 0.016 0.000 0.826 147 D CB 0.152 41.012 40.800 0.099 0.000 0.978 147 D HN -0.080 8.246 8.370 -0.073 0.000 0.456 148 R N -0.155 120.326 120.500 -0.031 0.000 2.091 148 R HA -0.392 3.961 4.340 0.022 0.000 0.238 148 R C 2.179 178.476 176.300 -0.004 0.000 1.136 148 R CA 3.449 59.548 56.100 -0.002 0.000 0.959 148 R CB -0.016 30.297 30.300 0.021 0.000 0.856 148 R HN -0.235 8.009 8.270 -0.044 0.000 0.437 149 Y N -1.587 118.565 120.300 -0.246 0.000 2.241 149 Y HA -0.350 4.119 4.550 -0.135 0.000 0.286 149 Y C 1.043 176.968 175.900 0.042 0.000 1.166 149 Y CA 3.569 61.552 58.100 -0.195 0.000 1.203 149 Y CB 0.072 38.248 38.460 -0.472 0.000 0.977 149 Y HN 0.144 8.196 8.280 -0.189 0.114 0.529 150 Y N -4.757 115.449 120.300 -0.157 0.000 2.396 150 Y HA -0.076 4.300 4.550 -0.290 0.000 0.292 150 Y C 1.792 177.612 175.900 -0.134 0.000 1.128 150 Y CA 1.240 59.217 58.100 -0.205 0.000 1.194 150 Y CB 0.663 39.005 38.460 -0.197 0.000 1.124 150 Y HN -0.787 7.578 8.280 0.173 0.018 0.543 151 R N -1.337 119.211 120.500 0.080 0.000 2.211 151 R HA -0.404 3.965 4.340 0.049 0.000 0.240 151 R C 2.135 178.447 176.300 0.020 0.000 1.144 151 R CA 2.264 58.391 56.100 0.045 0.000 0.992 151 R CB -0.752 29.577 30.300 0.047 0.000 0.869 151 R HN -0.050 8.280 8.270 0.101 0.000 0.462 152 E N -2.192 118.005 120.200 -0.004 0.000 2.026 152 E HA -0.251 4.103 4.350 0.006 0.000 0.206 152 E C 1.182 177.795 176.600 0.021 0.000 1.028 152 E CA 2.589 58.983 56.400 -0.009 0.000 0.845 152 E CB 0.186 29.855 29.700 -0.052 0.000 0.772 152 E HN 0.266 8.584 8.360 -0.014 0.034 0.462 153 N N -6.004 112.698 118.700 0.003 0.000 2.286 153 N HA 0.174 5.089 4.740 0.293 0.000 0.245 153 N C 0.762 176.262 175.510 -0.017 0.000 1.363 153 N CA -0.160 52.960 53.050 0.116 0.000 0.822 153 N CB 0.624 39.167 38.487 0.094 0.000 1.345 153 N HN -0.570 7.760 8.380 -0.084 0.000 0.494 154 M N 0.704 120.234 119.600 -0.117 0.000 2.337 154 M HA -0.370 3.776 4.480 -0.556 0.000 0.261 154 M C 0.894 177.058 176.300 -0.227 0.000 1.067 154 M CA 4.649 59.750 55.300 -0.332 0.000 1.074 154 M CB -0.730 31.674 32.600 -0.326 0.000 1.395 154 M HN -0.483 7.752 8.290 -0.090 0.000 0.431 155 Y N -2.502 117.757 120.300 -0.068 0.000 2.384 155 Y HA -0.331 4.205 4.550 -0.024 0.000 0.289 155 Y C 0.421 176.330 175.900 0.016 0.000 1.152 155 Y CA 1.093 59.180 58.100 -0.023 0.000 1.258 155 Y CB -1.856 36.590 38.460 -0.023 0.000 0.979 155 Y HN -0.290 8.069 8.280 0.237 0.064 0.549 156 R N -3.015 116.832 120.500 -1.088 0.000 2.241 156 R HA -0.310 3.610 4.340 -0.699 0.000 0.224 156 R C 0.888 177.037 176.300 -0.251 0.000 1.101 156 R CA 1.555 57.256 56.100 -0.664 0.000 0.995 156 R CB -0.108 29.885 30.300 -0.511 0.000 0.870 156 R HN -0.693 6.896 8.270 -1.060 0.045 0.463 157 Y N -0.267 119.818 120.300 -0.358 0.000 2.299 157 Y HA -0.029 4.374 4.550 -0.246 0.000 0.335 157 Y C -1.908 173.881 175.900 -0.186 0.000 1.287 157 Y CA -1.578 56.364 58.100 -0.263 0.000 1.424 157 Y CB -0.547 37.744 38.460 -0.281 0.000 1.326 157 Y HN -0.423 7.723 8.280 0.047 0.162 0.567 158 P HA 0.062 4.462 4.420 -0.033 0.000 0.274 158 P C -1.536 175.748 177.300 -0.028 0.000 1.231 158 P CA -0.475 62.597 63.100 -0.047 0.000 0.790 158 P CB 0.951 32.592 31.700 -0.098 0.000 0.951 159 D N -3.776 116.606 120.400 -0.031 0.000 2.788 159 D HA 0.164 4.785 4.640 -0.032 0.000 0.289 159 D C -1.134 175.136 176.300 -0.050 0.000 1.340 159 D CA -0.902 53.081 54.000 -0.029 0.000 0.831 159 D CB -0.039 40.760 40.800 -0.002 0.000 1.103 159 D HN 0.156 8.511 8.370 -0.025 0.000 0.476 160 Q N -2.498 117.245 119.800 -0.096 0.000 2.456 160 Q HA 0.195 4.476 4.340 -0.098 0.000 0.284 160 Q C -1.789 174.040 176.000 -0.286 0.000 1.061 160 Q CA -1.577 54.143 55.803 -0.138 0.000 0.799 160 Q CB 4.233 32.910 28.738 -0.102 0.000 1.445 160 Q HN -0.571 7.564 8.270 -0.116 0.067 0.411 161 V N -6.836 112.891 119.914 -0.312 0.000 3.156 161 V HA 0.801 4.409 4.120 -0.853 0.000 0.311 161 V C -2.011 173.866 176.094 -0.360 0.000 1.208 161 V CA -3.553 58.467 62.300 -0.466 0.000 1.063 161 V CB 3.457 35.168 31.823 -0.187 0.000 1.098 161 V HN 0.088 8.169 8.190 -0.181 0.000 0.452 162 Y N -2.107 118.327 120.300 0.223 0.000 2.331 162 Y HA 0.469 5.341 4.550 0.324 -0.128 0.334 162 Y C -1.358 174.805 175.900 0.439 0.000 0.960 162 Y CA -1.387 56.900 58.100 0.312 0.000 1.130 162 Y CB 1.622 40.236 38.460 0.256 0.000 1.164 162 Y HN -0.453 7.850 8.280 0.037 0.000 0.458 163 Y N -0.887 119.599 120.300 0.310 0.000 2.773 163 Y HA 0.426 5.124 4.550 0.247 0.000 0.323 163 Y C -2.337 173.450 175.900 -0.189 0.000 1.183 163 Y CA -2.919 55.281 58.100 0.167 0.000 1.144 163 Y CB 3.080 41.687 38.460 0.245 0.000 1.340 163 Y HN 0.218 8.740 8.280 0.404 0.000 0.531 164 R N -4.027 116.280 120.500 -0.323 0.000 2.680 164 R HA 0.708 4.648 4.340 -0.667 0.000 0.269 164 R C -2.750 173.506 176.300 -0.074 0.000 1.026 164 R CA -3.798 52.009 56.100 -0.488 0.000 0.889 164 R CB 1.021 30.875 30.300 -0.742 0.000 1.241 164 R HN -0.004 8.406 8.270 0.232 0.000 0.463 165 P HA 0.191 4.639 4.420 0.046 0.000 0.268 165 P C -0.881 176.444 177.300 0.040 0.000 1.282 165 P CA -0.339 62.764 63.100 0.004 0.000 0.880 165 P CB 0.024 31.711 31.700 -0.021 0.000 0.971 166 V N 3.894 123.864 119.914 0.094 0.000 2.446 166 V HA -0.215 3.994 4.120 0.149 0.000 0.244 166 V C -0.533 175.656 176.094 0.160 0.000 1.039 166 V CA 0.718 63.109 62.300 0.152 0.000 1.045 166 V CB 0.992 32.947 31.823 0.221 0.000 0.681 166 V HN 0.324 8.575 8.190 0.103 0.000 0.459 167 D N -4.280 116.150 120.400 0.050 0.000 3.856 167 D HA -0.450 4.211 4.640 0.035 0.000 0.276 167 D C 0.820 177.203 176.300 0.138 0.000 2.073 167 D CA 1.275 55.333 54.000 0.095 0.000 1.163 167 D CB -1.055 39.832 40.800 0.145 0.000 0.937 167 D HN -0.272 8.060 8.370 -0.063 0.000 1.140 168 Q N 0.128 120.020 119.800 0.154 0.000 2.616 168 Q HA -0.563 3.816 4.340 0.065 0.000 0.431 168 Q C 1.367 177.387 176.000 0.033 0.000 1.284 168 Q CA 2.565 58.384 55.803 0.026 0.000 0.953 168 Q CB -1.058 27.572 28.738 -0.181 0.000 1.396 168 Q HN 0.571 8.950 8.270 0.182 0.000 1.026 169 Y N -2.399 117.934 120.300 0.056 0.000 2.139 169 Y HA -0.342 4.222 4.550 0.024 0.000 0.282 169 Y C 1.669 177.558 175.900 -0.019 0.000 1.179 169 Y CA 1.644 59.760 58.100 0.027 0.000 1.161 169 Y CB 0.011 38.499 38.460 0.045 0.000 0.970 169 Y HN 0.015 8.285 8.280 -0.018 0.000 0.511 170 S N -3.130 112.655 115.700 0.142 0.000 4.159 170 S HA -0.459 3.944 4.470 -0.112 0.000 0.538 170 S C -0.238 174.317 174.600 -0.075 0.000 1.816 170 S CA 3.182 61.370 58.200 -0.020 0.000 4.197 170 S CB -1.228 61.962 63.200 -0.015 0.000 0.648 170 S HN 0.536 8.833 8.310 0.186 0.126 0.454 171 N N 1.548 120.030 118.700 -0.364 0.000 2.599 171 N HA 0.253 3.762 4.740 -2.052 0.000 0.309 171 N C -0.797 173.879 175.510 -1.390 0.000 1.743 171 N CA -0.335 51.957 53.050 -1.264 0.000 0.918 171 N CB 0.355 38.412 38.487 -0.717 0.000 1.339 171 N HN -0.137 8.092 8.380 -0.210 0.025 0.493 172 Q N 0.811 120.235 119.800 -0.627 0.000 1.808 172 Q HA -0.116 4.133 4.340 -0.151 0.000 0.286 172 Q C -0.710 175.392 176.000 0.170 0.000 0.955 172 Q CA 2.234 57.964 55.803 -0.121 0.000 0.877 172 Q CB 0.688 29.482 28.738 0.093 0.000 0.917 172 Q HN -0.387 7.678 8.270 -0.341 0.000 0.436 173 N N -4.135 114.765 118.700 0.332 0.000 2.782 173 N HA 0.041 5.039 4.740 0.430 0.000 0.244 173 N C 0.678 176.345 175.510 0.261 0.000 1.029 173 N CA 1.824 55.077 53.050 0.339 0.000 0.999 173 N CB 0.705 39.272 38.487 0.133 0.000 1.634 173 N HN -0.229 8.277 8.380 0.210 0.000 0.478 174 N N 0.365 119.143 118.700 0.131 0.000 2.381 174 N HA -0.105 4.607 4.740 -0.047 0.000 0.182 174 N C 1.993 177.498 175.510 -0.008 0.000 1.025 174 N CA 2.537 55.583 53.050 -0.006 0.000 0.888 174 N CB -0.274 38.163 38.487 -0.083 0.000 0.965 174 N HN 0.377 8.799 8.380 0.070 0.000 0.438 175 F N -2.190 117.708 119.950 -0.086 0.000 2.085 175 F HA -0.269 4.242 4.527 -0.028 0.000 0.299 175 F C 0.540 176.248 175.800 -0.154 0.000 1.096 175 F CA 2.698 60.655 58.000 -0.072 0.000 1.227 175 F CB -1.298 37.696 39.000 -0.011 0.000 0.983 175 F HN -0.211 8.366 8.300 0.500 0.024 0.482 176 V N -0.327 118.710 119.914 -1.463 0.000 2.492 176 V HA -0.239 3.384 4.120 -0.829 0.000 0.241 176 V C 1.448 177.244 176.094 -0.495 0.000 1.041 176 V CA 1.449 63.106 62.300 -1.072 0.000 1.057 176 V CB 0.676 31.672 31.823 -1.379 0.000 0.711 176 V HN -0.710 6.174 8.190 -2.177 0.000 0.468 177 R N 0.181 120.460 120.500 -0.368 0.000 2.081 177 R HA -0.350 3.888 4.340 -0.170 0.000 0.235 177 R C 2.154 178.383 176.300 -0.117 0.000 1.131 177 R CA 4.169 60.160 56.100 -0.181 0.000 0.960 177 R CB -0.408 29.825 30.300 -0.112 0.000 0.856 177 R HN -0.280 7.727 8.270 -0.439 0.000 0.436 178 D N -0.499 119.844 120.400 -0.096 0.000 2.117 178 D HA -0.188 4.429 4.640 -0.040 0.000 0.198 178 D C 1.266 177.558 176.300 -0.015 0.000 0.982 178 D CA 3.389 57.367 54.000 -0.035 0.000 0.828 178 D CB -0.053 40.758 40.800 0.017 0.000 0.967 178 D HN -0.010 8.165 8.370 -0.122 0.122 0.464 179 C N 0.400 119.688 119.300 -0.020 0.000 2.446 179 C HA -0.248 4.323 4.460 0.185 0.000 0.277 179 C C 2.248 177.240 174.990 0.003 0.000 1.275 179 C CA 2.859 61.899 59.018 0.038 0.000 1.727 179 C CB -1.862 25.839 27.740 -0.065 0.000 2.010 179 C HN -0.556 7.524 8.230 -0.103 0.088 0.486 180 V N 1.583 121.457 119.914 -0.067 0.000 2.233 180 V HA -0.682 3.422 4.120 -0.027 0.000 0.247 180 V C 1.894 177.983 176.094 -0.007 0.000 1.050 180 V CA 4.985 67.259 62.300 -0.043 0.000 1.010 180 V CB -0.181 31.597 31.823 -0.075 0.000 0.637 180 V HN 0.723 8.730 8.190 -0.128 0.106 0.444 181 N N -0.928 117.755 118.700 -0.028 0.000 2.104 181 N HA -0.325 4.413 4.740 -0.003 0.000 0.190 181 N C 2.356 177.843 175.510 -0.038 0.000 1.024 181 N CA 3.357 56.392 53.050 -0.025 0.000 0.853 181 N CB -0.328 38.133 38.487 -0.042 0.000 1.008 181 N HN -0.302 8.049 8.380 -0.047 0.000 0.424 182 I N 0.369 120.889 120.570 -0.083 0.000 2.179 182 I HA -0.370 3.666 4.170 -0.224 0.000 0.242 182 I C 1.613 177.735 176.117 0.008 0.000 1.088 182 I CA 1.507 62.705 61.300 -0.170 0.000 1.357 182 I CB -1.432 36.311 38.000 -0.429 0.000 1.051 182 I HN 0.488 8.652 8.210 -0.077 0.000 0.409 183 T N 2.117 116.775 114.554 0.172 0.000 2.652 183 T HA -0.474 4.283 4.350 0.677 0.000 0.267 183 T C 1.498 176.350 174.700 0.255 0.000 1.039 183 T CA 4.710 67.027 62.100 0.362 0.000 1.153 183 T CB 0.023 69.035 68.868 0.239 0.000 0.863 183 T HN -0.175 8.143 8.240 0.130 0.000 0.428 184 V N 0.000 120.005 119.914 0.150 0.000 2.250 184 V HA -0.504 3.733 4.120 0.195 0.000 0.250 184 V C 1.904 178.103 176.094 0.176 0.000 1.060 184 V CA 4.295 66.692 62.300 0.161 0.000 1.030 184 V CB -0.407 31.478 31.823 0.103 0.000 0.643 184 V HN 0.244 8.495 8.190 0.103 0.000 0.445 185 K N -0.021 120.428 120.400 0.081 0.000 2.057 185 K HA -0.257 4.088 4.320 0.042 0.000 0.206 185 K C 2.557 179.164 176.600 0.011 0.000 1.050 185 K CA 3.128 59.430 56.287 0.026 0.000 0.935 185 K CB -0.164 32.309 32.500 -0.045 0.000 0.715 185 K HN 0.206 8.295 8.250 0.041 0.185 0.439 186 Q N -3.609 116.187 119.800 -0.007 0.000 2.508 186 Q HA -0.301 3.970 4.340 -0.116 0.000 0.214 186 Q C 1.620 177.646 176.000 0.044 0.000 0.979 186 Q CA 2.599 58.365 55.803 -0.061 0.000 0.911 186 Q CB -0.231 28.337 28.738 -0.284 0.000 0.969 186 Q HN 0.199 8.469 8.270 0.001 0.000 0.504 187 H N -0.623 118.495 119.070 0.079 0.000 2.545 187 H HA 0.131 4.750 4.556 0.104 0.000 0.283 187 H C 1.782 177.183 175.328 0.121 0.000 0.997 187 H CA 3.060 59.196 56.048 0.146 0.000 1.269 187 H CB 2.667 32.576 29.762 0.245 0.000 1.451 187 H HN 0.265 8.477 8.280 0.247 0.216 0.508 188 T N 1.441 116.091 114.554 0.159 0.000 2.708 188 T HA -0.212 4.110 4.350 -0.046 0.000 0.266 188 T C 2.322 176.979 174.700 -0.072 0.000 1.037 188 T CA 4.097 66.213 62.100 0.026 0.000 1.146 188 T CB 0.251 69.152 68.868 0.056 0.000 0.865 188 T HN 0.536 8.725 8.240 0.205 0.175 0.435 189 V N 2.065 121.941 119.914 -0.063 0.000 2.295 189 V HA -0.446 3.624 4.120 -0.082 0.000 0.246 189 V C 2.007 178.029 176.094 -0.120 0.000 1.049 189 V CA 4.341 66.589 62.300 -0.088 0.000 1.024 189 V CB -1.196 30.578 31.823 -0.082 0.000 0.648 189 V HN 0.429 8.599 8.190 -0.034 0.000 0.447 190 T N 1.564 116.023 114.554 -0.157 0.000 2.597 190 T HA -0.391 3.858 4.350 -0.169 0.000 0.267 190 T C 2.203 176.794 174.700 -0.183 0.000 1.053 190 T CA 5.039 67.016 62.100 -0.206 0.000 1.165 190 T CB -0.311 68.328 68.868 -0.381 0.000 0.863 190 T HN 0.000 8.148 8.240 -0.154 0.000 0.427 191 T N 0.301 114.733 114.554 -0.203 0.000 2.788 191 T HA -0.375 3.859 4.350 -0.194 0.000 0.268 191 T C 2.109 176.694 174.700 -0.192 0.000 1.044 191 T CA 4.455 66.415 62.100 -0.234 0.000 1.139 191 T CB -0.234 68.372 68.868 -0.436 0.000 0.867 191 T HN 0.446 8.456 8.240 -0.199 0.110 0.454 192 T N 4.235 118.689 114.554 -0.166 0.000 2.788 192 T HA -0.232 4.043 4.350 -0.125 0.000 0.268 192 T C 1.661 176.302 174.700 -0.099 0.000 1.044 192 T CA 4.656 66.682 62.100 -0.123 0.000 1.139 192 T CB -0.610 68.197 68.868 -0.103 0.000 0.867 192 T HN 0.186 8.323 8.240 -0.171 0.000 0.454 193 T N 0.809 115.303 114.554 -0.100 0.000 2.942 193 T HA -0.206 4.102 4.350 -0.070 0.000 0.265 193 T C 0.924 175.577 174.700 -0.079 0.000 1.062 193 T CA 2.550 64.601 62.100 -0.083 0.000 1.139 193 T CB 0.225 69.043 68.868 -0.084 0.000 0.883 193 T HN -0.134 7.923 8.240 -0.114 0.115 0.468 194 K N -0.432 119.912 120.400 -0.093 0.000 1.995 194 K HA -0.068 4.211 4.320 -0.068 0.000 0.207 194 K C 0.925 177.482 176.600 -0.072 0.000 1.041 194 K CA 1.121 57.359 56.287 -0.081 0.000 0.942 194 K CB 1.095 33.540 32.500 -0.091 0.000 0.731 194 K HN -0.152 7.933 8.250 -0.113 0.098 0.439 195 G N -1.462 107.286 108.800 -0.086 0.000 2.321 195 G HA2 -0.178 3.736 3.960 -0.077 0.000 0.177 195 G HA3 -0.178 3.747 3.960 -0.059 0.000 0.177 195 G C -1.369 173.481 174.900 -0.083 0.000 1.072 195 G CA -0.257 44.798 45.100 -0.076 0.000 0.768 195 G HN 0.010 8.130 8.290 -0.110 0.105 0.481 196 E N -1.361 118.766 120.200 -0.123 0.000 2.410 196 E HA 0.337 4.633 4.350 -0.090 0.000 0.269 196 E C -2.514 173.947 176.600 -0.232 0.000 0.937 196 E CA -1.883 54.434 56.400 -0.138 0.000 0.793 196 E CB 2.665 32.292 29.700 -0.121 0.000 1.314 196 E HN -0.334 7.933 8.360 -0.155 0.000 0.447 197 N N -1.462 117.109 118.700 -0.215 0.000 2.284 197 N HA 0.271 4.770 4.740 -0.403 0.000 0.289 197 N C -0.979 174.442 175.510 -0.148 0.000 1.179 197 N CA -0.263 52.635 53.050 -0.254 0.000 0.774 197 N CB 1.443 39.870 38.487 -0.100 0.000 1.548 197 N HN -0.140 8.169 8.380 -0.118 0.000 0.473 198 F N -1.306 118.671 119.950 0.046 0.000 2.461 198 F HA 0.365 4.942 4.527 0.083 0.000 0.337 198 F C -0.071 175.768 175.800 0.065 0.000 1.079 198 F CA -1.515 56.527 58.000 0.071 0.000 1.032 198 F CB 1.171 40.222 39.000 0.084 0.000 1.327 198 F HN 0.076 8.275 8.300 -0.170 0.000 0.491 199 T N -2.479 112.254 114.554 0.299 0.000 2.943 199 T HA 0.197 4.627 4.350 0.133 0.000 0.284 199 T C 0.986 175.766 174.700 0.134 0.000 1.015 199 T CA -1.623 60.578 62.100 0.168 0.000 1.042 199 T CB 1.685 70.635 68.868 0.136 0.000 1.055 199 T HN -0.369 8.071 8.240 0.334 0.000 0.500 200 E N 2.242 122.488 120.200 0.078 0.000 2.110 200 E HA -0.334 4.053 4.350 0.062 0.000 0.193 200 E C 1.808 178.416 176.600 0.013 0.000 0.988 200 E CA 3.690 60.118 56.400 0.047 0.000 0.804 200 E CB -0.507 29.208 29.700 0.025 0.000 0.745 200 E HN 0.687 9.085 8.360 0.063 0.000 0.458 201 T N -0.400 114.149 114.554 -0.008 0.000 2.737 201 T HA -0.314 3.982 4.350 -0.089 0.000 0.265 201 T C 1.453 176.101 174.700 -0.086 0.000 1.038 201 T CA 4.840 66.896 62.100 -0.074 0.000 1.144 201 T CB -0.577 68.228 68.868 -0.104 0.000 0.866 201 T HN -0.074 8.167 8.240 0.006 0.003 0.434 202 D N 2.229 122.644 120.400 0.025 0.000 2.104 202 D HA -0.298 4.447 4.640 0.174 0.000 0.194 202 D C 1.930 178.243 176.300 0.022 0.000 0.994 202 D CA 3.338 57.408 54.000 0.116 0.000 0.830 202 D CB 0.104 41.033 40.800 0.214 0.000 0.959 202 D HN -0.494 7.918 8.370 0.070 0.000 0.452 203 M N -1.194 118.421 119.600 0.025 0.000 2.202 203 M HA -0.433 4.043 4.480 -0.007 0.000 0.262 203 M C 2.321 178.610 176.300 -0.020 0.000 1.063 203 M CA 3.479 58.787 55.300 0.013 0.000 1.097 203 M CB -0.664 31.975 32.600 0.064 0.000 1.382 203 M HN 0.049 8.380 8.290 0.068 0.000 0.413 204 K N -0.454 119.913 120.400 -0.054 0.000 2.026 204 K HA -0.186 4.123 4.320 -0.019 0.000 0.208 204 K C 2.620 179.159 176.600 -0.101 0.000 1.048 204 K CA 3.403 59.650 56.287 -0.067 0.000 0.929 204 K CB -0.601 31.839 32.500 -0.100 0.000 0.713 204 K HN -0.328 7.761 8.250 -0.061 0.125 0.439 205 I N -0.198 120.200 120.570 -0.287 0.000 2.202 205 I HA -0.503 3.480 4.170 -0.312 0.000 0.242 205 I C 1.757 177.754 176.117 -0.201 0.000 1.091 205 I CA 3.495 64.512 61.300 -0.472 0.000 1.368 205 I CB -0.168 37.125 38.000 -1.177 0.000 1.058 205 I HN -0.593 7.363 8.210 -0.292 0.079 0.410 206 M N 0.680 120.232 119.600 -0.079 0.000 2.082 206 M HA -0.540 4.037 4.480 0.161 0.000 0.258 206 M C 1.938 178.252 176.300 0.024 0.000 1.069 206 M CA 3.929 59.264 55.300 0.059 0.000 1.102 206 M CB -0.458 32.166 32.600 0.039 0.000 1.336 206 M HN 0.463 8.597 8.290 -0.076 0.111 0.404 207 E N -0.679 119.525 120.200 0.005 0.000 2.023 207 E HA -0.511 3.837 4.350 -0.003 0.000 0.196 207 E C 1.897 178.497 176.600 -0.001 0.000 1.003 207 E CA 3.691 60.092 56.400 0.002 0.000 0.809 207 E CB -0.049 29.653 29.700 0.004 0.000 0.755 207 E HN 0.311 8.558 8.360 -0.005 0.110 0.449 208 R N -1.528 118.990 120.500 0.031 0.000 2.103 208 R HA -0.280 4.048 4.340 -0.021 0.000 0.242 208 R C 2.931 179.220 176.300 -0.018 0.000 1.142 208 R CA 2.934 59.045 56.100 0.018 0.000 0.960 208 R CB -0.403 29.965 30.300 0.115 0.000 0.858 208 R HN -0.599 7.705 8.270 0.055 0.000 0.439 209 V N -0.175 119.747 119.914 0.014 0.000 2.407 209 V HA -0.344 3.762 4.120 -0.023 0.000 0.245 209 V C 1.812 177.896 176.094 -0.017 0.000 1.041 209 V CA 4.488 66.792 62.300 0.006 0.000 1.040 209 V CB -0.079 31.785 31.823 0.068 0.000 0.671 209 V HN 0.140 8.342 8.190 0.036 0.009 0.455 210 V N 1.378 121.285 119.914 -0.012 0.000 2.427 210 V HA -0.633 3.460 4.120 -0.045 0.000 0.248 210 V C 1.551 177.600 176.094 -0.075 0.000 1.051 210 V CA 5.107 67.385 62.300 -0.038 0.000 1.048 210 V CB -0.346 31.466 31.823 -0.018 0.000 0.666 210 V HN 0.496 8.583 8.190 0.007 0.107 0.456 211 E N 0.457 120.608 120.200 -0.081 0.000 2.038 211 E HA -0.513 3.738 4.350 -0.166 0.000 0.195 211 E C 1.855 178.378 176.600 -0.128 0.000 1.000 211 E CA 3.575 59.901 56.400 -0.124 0.000 0.803 211 E CB -0.239 29.398 29.700 -0.105 0.000 0.750 211 E HN 0.403 8.618 8.360 -0.056 0.111 0.448 212 Q N -0.482 119.259 119.800 -0.098 0.000 2.030 212 Q HA -0.356 3.934 4.340 -0.084 0.000 0.204 212 Q C 2.435 178.386 176.000 -0.082 0.000 0.986 212 Q CA 3.264 59.014 55.803 -0.089 0.000 0.843 212 Q CB -0.210 28.471 28.738 -0.094 0.000 0.904 212 Q HN -0.176 8.043 8.270 -0.086 0.000 0.420 213 M N 0.084 119.637 119.600 -0.080 0.000 2.108 213 M HA -0.433 4.009 4.480 -0.062 0.000 0.261 213 M C 2.406 178.645 176.300 -0.102 0.000 1.066 213 M CA 4.597 59.850 55.300 -0.078 0.000 1.107 213 M CB 0.061 32.614 32.600 -0.078 0.000 1.356 213 M HN 0.052 8.130 8.290 -0.073 0.168 0.406 214 C N -1.768 117.443 119.300 -0.147 0.000 2.435 214 C HA -0.219 4.112 4.460 -0.216 0.000 0.279 214 C C 2.699 177.521 174.990 -0.281 0.000 1.321 214 C CA 3.084 61.959 59.018 -0.238 0.000 1.752 214 C CB -2.311 25.258 27.740 -0.285 0.000 1.959 214 C HN 0.423 8.464 8.230 -0.139 0.106 0.500 215 V N 1.379 121.194 119.914 -0.164 0.000 2.255 215 V HA -0.433 3.708 4.120 0.036 0.000 0.243 215 V C 1.991 178.109 176.094 0.040 0.000 1.038 215 V CA 4.110 66.399 62.300 -0.018 0.000 1.008 215 V CB -0.962 30.878 31.823 0.028 0.000 0.645 215 V HN -0.126 7.858 8.190 -0.152 0.115 0.449 216 T N 2.151 116.707 114.554 0.003 0.000 2.788 216 T HA -0.496 3.873 4.350 0.032 0.000 0.268 216 T C 1.979 176.696 174.700 0.028 0.000 1.044 216 T CA 4.864 66.972 62.100 0.015 0.000 1.139 216 T CB -0.282 68.577 68.868 -0.015 0.000 0.867 216 T HN 0.427 8.541 8.240 -0.031 0.108 0.454 217 Q N 0.626 120.433 119.800 0.012 0.000 2.096 217 Q HA -0.338 3.995 4.340 -0.013 0.000 0.204 217 Q C 2.246 178.302 176.000 0.094 0.000 0.982 217 Q CA 3.377 59.187 55.803 0.012 0.000 0.850 217 Q CB -0.172 28.544 28.738 -0.037 0.000 0.901 217 Q HN 0.429 8.576 8.270 -0.020 0.111 0.422 218 Y N -0.942 119.299 120.300 -0.097 0.000 2.242 218 Y HA -0.199 4.275 4.550 -0.126 0.000 0.291 218 Y C 2.818 178.708 175.900 -0.016 0.000 1.137 218 Y CA 1.628 59.690 58.100 -0.063 0.000 1.181 218 Y CB -0.409 38.063 38.460 0.020 0.000 0.989 218 Y HN -0.522 7.783 8.280 0.221 0.108 0.527 219 Q N -3.618 116.275 119.800 0.156 0.000 2.436 219 Q HA -0.234 4.164 4.340 0.096 0.000 0.209 219 Q C 1.722 177.752 176.000 0.051 0.000 0.965 219 Q CA 1.256 57.114 55.803 0.092 0.000 0.910 219 Q CB -0.822 27.962 28.738 0.078 0.000 0.980 219 Q HN 0.177 8.369 8.270 0.171 0.181 0.491 220 K N -1.044 119.376 120.400 0.034 0.000 1.985 220 K HA -0.256 4.074 4.320 0.016 0.000 0.210 220 K C 1.009 177.618 176.600 0.016 0.000 1.047 220 K CA 2.693 58.988 56.287 0.014 0.000 0.932 220 K CB 0.384 32.883 32.500 -0.002 0.000 0.716 220 K HN -0.311 7.810 8.250 0.041 0.154 0.439 221 E N -5.894 114.309 120.200 0.005 0.000 2.550 221 E HA 0.094 4.468 4.350 0.041 0.000 0.206 221 E C 1.710 178.331 176.600 0.036 0.000 0.845 221 E CA 0.741 57.153 56.400 0.021 0.000 1.461 221 E CB -1.081 28.624 29.700 0.008 0.000 1.452 221 E HN -0.346 8.004 8.360 -0.016 0.000 0.780 222 S N 2.588 118.268 115.700 -0.034 0.000 2.370 222 S HA -0.390 4.088 4.470 0.013 0.000 0.226 222 S C 1.309 175.964 174.600 0.092 0.000 1.033 222 S CA 4.470 62.642 58.200 -0.047 0.000 1.011 222 S CB -0.081 62.899 63.200 -0.367 0.000 0.852 222 S HN 0.075 8.333 8.310 -0.088 0.000 0.457 223 E N 0.174 120.419 120.200 0.075 0.000 2.409 223 E HA -0.229 4.348 4.350 0.118 -0.156 0.198 223 E C 0.296 176.947 176.600 0.084 0.000 1.024 223 E CA 1.945 58.402 56.400 0.095 0.000 0.861 223 E CB 0.095 29.842 29.700 0.078 0.000 0.788 223 E HN -0.214 8.175 8.360 0.048 0.000 0.521 224 A N -2.119 120.754 122.820 0.089 0.000 1.970 224 A HA -0.139 4.202 4.320 0.035 0.000 0.216 224 A C 0.817 178.438 177.584 0.063 0.000 1.170 224 A CA 2.028 54.107 52.037 0.069 0.000 0.645 224 A CB -0.221 18.823 19.000 0.074 0.000 0.816 224 A HN -0.291 7.721 8.150 0.098 0.197 0.447 225 Y N -1.718 118.599 120.300 0.029 0.000 2.226 225 Y HA -0.127 4.410 4.550 -0.021 0.000 0.275 225 Y C 0.428 176.325 175.900 -0.006 0.000 1.087 225 Y CA 1.906 60.015 58.100 0.015 0.000 1.086 225 Y CB 0.868 39.363 38.460 0.058 0.000 1.026 225 Y HN -0.611 7.680 8.280 0.258 0.144 0.484 226 Y N -2.626 117.760 120.300 0.143 0.000 2.296 226 Y HA -0.157 4.418 4.550 0.042 0.000 0.343 226 Y C -0.084 175.823 175.900 0.012 0.000 1.292 226 Y CA 1.978 60.114 58.100 0.060 0.000 1.490 226 Y CB 0.648 39.142 38.460 0.057 0.000 1.359 226 Y HN 0.136 8.733 8.280 0.528 0.000 0.599 227 Q N -2.992 116.928 119.800 0.200 0.000 0.431 227 Q HA -0.385 4.007 4.340 0.087 0.000 0.333 227 Q C -0.980 175.050 176.000 0.050 0.000 1.085 227 Q CA 1.676 57.543 55.803 0.107 0.000 0.268 227 Q CB 0.175 28.975 28.738 0.103 0.000 5.583 227 Q HN 0.310 8.730 8.270 0.249 0.000 0.319 228 R N -1.800 118.720 120.500 0.033 0.000 2.870 228 R HA 0.170 4.518 4.340 0.012 0.000 0.262 228 R C -1.242 175.069 176.300 0.019 0.000 1.112 228 R CA -0.748 55.362 56.100 0.016 0.000 0.976 228 R CB 1.557 31.859 30.300 0.003 0.000 1.261 228 R HN 0.089 8.380 8.270 0.035 0.000 0.453 229 G N -1.866 106.942 108.800 0.013 0.000 2.441 229 G HA2 -0.056 3.910 3.960 0.010 0.000 0.233 229 G HA3 -0.056 3.915 3.960 0.018 0.000 0.233 229 G C -0.782 174.125 174.900 0.012 0.000 1.703 229 G CA 0.164 45.272 45.100 0.013 0.000 1.020 229 G HN 0.417 8.711 8.290 0.007 0.000 0.600 230 A N 0.011 122.834 122.820 0.007 0.000 2.014 230 A HA -0.090 4.234 4.320 0.007 0.000 0.218 230 A C 0.393 177.981 177.584 0.006 0.000 1.163 230 A CA 1.114 53.154 52.037 0.005 0.000 0.652 230 A CB -0.003 18.997 19.000 0.001 0.000 0.808 230 A HN 0.097 8.250 8.150 0.004 0.000 0.449 231 S N 0.000 115.704 115.700 0.006 0.000 2.498 231 S HA 0.000 4.474 4.470 0.007 0.000 0.327 231 S CA 0.000 58.204 58.200 0.006 0.000 1.107 231 S CB 0.000 63.202 63.200 0.004 0.000 0.593 231 S HN 0.000 8.284 8.310 0.006 0.030 0.517