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 1xyj_1_A DATA FIRST_RESID 121 DATA SEQUENCE VVGGLGGYML GSAMSRPLIH FGNDYEDRYY RENMYRYPNQ VYYRPVDQYS DATA SEQUENCE NQNNFVHDCV NITVRQHTVT TTTKGENFTE TDMKIMERVV EQMCVTQYQK DATA SEQUENCE ESEAYYQRRA 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 4.113 4.120 -0.012 0.000 0.244 121 V C 0.000 176.080 176.094 -0.023 0.000 1.182 121 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 121 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 122 V N 1.006 120.908 119.914 -0.019 0.000 3.221 122 V HA 0.590 4.686 4.120 -0.040 0.000 0.305 122 V C -0.374 175.710 176.094 -0.018 0.000 1.263 122 V CA -0.531 61.754 62.300 -0.025 0.000 1.048 122 V CB 2.624 34.435 31.823 -0.020 0.000 1.203 122 V HN -0.492 7.691 8.190 -0.012 0.000 0.476 123 G N -1.432 107.360 108.800 -0.015 0.000 2.738 123 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.195 123 G HA3 -0.137 3.818 3.960 -0.009 0.000 0.195 123 G C -0.195 174.702 174.900 -0.006 0.000 1.001 123 G CA 0.360 45.455 45.100 -0.008 0.000 0.759 123 G HN 0.833 9.113 8.290 -0.016 0.000 0.494 124 G N -0.006 108.789 108.800 -0.008 0.000 2.597 124 G HA2 0.021 3.984 3.960 0.006 0.000 0.196 124 G HA3 0.021 3.977 3.960 -0.007 0.000 0.196 124 G C 0.064 174.978 174.900 0.023 0.000 1.176 124 G CA 0.457 45.558 45.100 0.001 0.000 0.747 124 G HN -0.059 8.220 8.290 -0.019 0.000 0.821 125 L N -0.718 120.503 121.223 -0.003 0.000 2.567 125 L HA 0.420 4.879 4.340 0.198 0.000 0.225 125 L C -0.063 176.844 176.870 0.060 0.000 1.119 125 L CA -0.596 54.263 54.840 0.031 0.000 0.871 125 L CB 0.157 42.104 42.059 -0.187 0.000 1.036 125 L HN -0.508 7.699 8.230 -0.037 0.000 0.459 126 G N -1.598 107.214 108.800 0.020 0.000 2.661 126 G HA2 -0.125 3.845 3.960 0.017 0.000 0.292 126 G HA3 -0.125 3.840 3.960 0.008 0.000 0.292 126 G C -0.055 174.863 174.900 0.029 0.000 0.781 126 G CA 0.587 45.699 45.100 0.019 0.000 1.860 126 G HN -0.093 8.220 8.290 0.007 -0.019 0.512 127 G N 2.880 111.711 108.800 0.051 0.000 3.509 127 G HA2 -0.165 3.800 3.960 0.009 0.000 0.220 127 G HA3 -0.165 3.781 3.960 -0.022 0.000 0.220 127 G C 0.005 174.906 174.900 0.002 0.000 0.951 127 G CA -0.460 44.647 45.100 0.012 0.000 0.844 127 G HN -0.563 7.758 8.290 0.086 0.020 0.568 128 Y N 2.259 122.536 120.300 -0.038 0.000 2.805 128 Y HA -0.331 4.193 4.550 -0.045 0.000 0.331 128 Y C 0.528 176.466 175.900 0.064 0.000 1.241 128 Y CA 2.429 60.523 58.100 -0.009 0.000 1.546 128 Y CB 0.085 38.514 38.460 -0.051 0.000 1.248 128 Y HN -0.223 8.203 8.280 0.243 0.000 0.559 129 M N 5.154 124.765 119.600 0.019 0.000 2.202 129 M HA 0.111 4.623 4.480 0.052 0.000 0.316 129 M C -1.565 174.826 176.300 0.153 0.000 1.138 129 M CA 0.314 55.576 55.300 -0.063 0.000 1.151 129 M CB 1.803 34.136 32.600 -0.445 0.000 1.422 129 M HN -0.222 7.956 8.290 -0.187 0.000 0.471 130 L N -3.615 117.720 121.223 0.187 0.000 2.393 130 L HA 0.920 5.596 4.340 0.369 -0.115 0.260 130 L C -0.719 176.321 176.870 0.284 0.000 1.002 130 L CA -1.607 53.357 54.840 0.207 0.000 0.818 130 L CB 4.266 46.211 42.059 -0.190 0.000 1.369 130 L HN -0.164 8.145 8.230 0.132 0.000 0.412 131 G N -1.045 107.879 108.800 0.207 0.000 2.684 131 G HA2 0.015 4.044 3.960 0.115 0.000 0.255 131 G HA3 0.015 3.982 3.960 0.013 0.000 0.255 131 G C -0.716 174.209 174.900 0.042 0.000 1.219 131 G CA -0.203 44.950 45.100 0.087 0.000 0.901 131 G HN 0.631 9.014 8.290 0.154 0.000 0.548 132 S N -0.807 114.910 115.700 0.027 0.000 2.539 132 S HA -0.038 4.445 4.470 0.022 0.000 0.221 132 S C -1.276 173.331 174.600 0.011 0.000 0.987 132 S CA 0.989 59.202 58.200 0.021 0.000 0.929 132 S CB 0.576 63.792 63.200 0.027 0.000 0.832 132 S HN 0.331 8.654 8.310 0.021 0.000 0.492 133 A N -1.238 121.586 122.820 0.006 0.000 2.015 133 A HA 0.064 4.535 4.320 0.008 -0.147 0.261 133 A C -2.301 175.287 177.584 0.007 0.000 0.944 133 A CA -0.118 51.924 52.037 0.008 0.000 0.744 133 A CB 0.169 19.175 19.000 0.010 0.000 0.796 133 A HN -0.529 7.547 8.150 0.004 0.076 0.335 134 M N 0.336 119.945 119.600 0.014 0.000 2.342 134 M HA 0.329 4.816 4.480 0.012 0.000 0.260 134 M C -2.715 173.611 176.300 0.043 0.000 1.023 134 M CA 0.510 55.821 55.300 0.018 0.000 0.919 134 M CB 2.127 34.733 32.600 0.010 0.000 2.048 134 M HN 0.139 8.442 8.290 0.021 0.000 0.479 135 S N 1.023 116.746 115.700 0.038 0.000 2.705 135 S HA 0.350 4.898 4.470 0.130 0.000 0.280 135 S C -0.450 174.135 174.600 -0.024 0.000 1.174 135 S CA -0.943 57.293 58.200 0.061 0.000 0.823 135 S CB 2.270 65.514 63.200 0.073 0.000 1.162 135 S HN 0.047 8.366 8.310 0.015 0.000 0.487 136 R N 0.484 120.891 120.500 -0.155 0.000 2.470 136 R HA -0.225 3.600 4.340 -0.860 0.000 0.230 136 R C -1.471 174.696 176.300 -0.221 0.000 0.785 136 R CA 0.561 56.414 56.100 -0.413 0.000 0.566 136 R CB -1.846 28.233 30.300 -0.368 0.000 1.388 136 R HN 0.599 8.816 8.270 -0.088 0.000 0.534 137 P HA -0.177 4.203 4.420 -0.066 0.000 0.225 137 P C -0.720 176.502 177.300 -0.130 0.000 1.156 137 P CA 0.136 63.188 63.100 -0.080 0.000 0.787 137 P CB 0.973 32.665 31.700 -0.014 0.000 0.802 138 L N -1.967 119.127 121.223 -0.215 0.000 3.291 138 L HA -0.307 3.773 4.340 -0.434 0.000 0.659 138 L C -1.886 174.805 176.870 -0.298 0.000 1.042 138 L CA 0.235 54.894 54.840 -0.301 0.000 1.256 138 L CB -1.240 40.686 42.059 -0.221 0.000 1.596 138 L HN -0.154 7.900 8.230 -0.232 0.037 0.819 139 I N 1.292 121.578 120.570 -0.474 0.000 2.823 139 I HA 0.014 4.106 4.170 -0.130 0.000 0.290 139 I C 0.466 176.426 176.117 -0.261 0.000 1.091 139 I CA -0.361 60.750 61.300 -0.314 0.000 1.365 139 I CB 0.809 38.666 38.000 -0.238 0.000 1.427 139 I HN -0.364 7.391 8.210 -0.758 0.000 0.583 140 H N 5.675 124.685 119.070 -0.099 0.000 3.847 140 H HA -0.138 4.412 4.556 -0.011 0.000 0.228 140 H C -0.181 175.249 175.328 0.170 0.000 1.313 140 H CA 0.412 56.467 56.048 0.010 0.000 1.530 140 H CB -0.911 28.865 29.762 0.022 0.000 1.732 140 H HN 0.306 8.668 8.280 0.136 0.000 0.631 141 F N 7.570 127.547 119.950 0.045 0.000 2.669 141 F HA 0.097 4.653 4.527 0.049 0.000 0.353 141 F C 0.594 176.402 175.800 0.013 0.000 1.192 141 F CA -3.302 54.714 58.000 0.027 0.000 1.317 141 F CB -2.349 36.647 39.000 -0.008 0.000 1.652 141 F HN -0.256 8.110 8.300 0.109 0.000 0.608 142 G N 3.156 112.117 108.800 0.268 0.000 3.266 142 G HA2 -0.198 3.782 3.960 0.033 0.000 0.238 142 G HA3 -0.198 3.932 3.960 0.283 0.000 0.238 142 G C -0.870 174.103 174.900 0.121 0.000 1.076 142 G CA 0.259 45.456 45.100 0.162 0.000 1.804 142 G HN 0.000 8.518 8.290 0.440 0.036 0.600 143 N N 0.146 118.902 118.700 0.093 0.000 2.531 143 N HA 0.154 4.931 4.740 0.062 0.000 0.290 143 N C -0.961 174.590 175.510 0.068 0.000 1.257 143 N CA -0.997 52.089 53.050 0.060 0.000 0.863 143 N CB 2.786 41.276 38.487 0.005 0.000 1.320 143 N HN -0.489 7.824 8.380 0.117 0.137 0.538 144 D N -0.454 119.994 120.400 0.080 0.000 2.429 144 D HA -0.043 4.649 4.640 0.087 0.000 0.242 144 D C 1.521 177.900 176.300 0.132 0.000 1.076 144 D CA 2.430 56.491 54.000 0.100 0.000 0.955 144 D CB 0.451 41.312 40.800 0.103 0.000 1.076 144 D HN 0.184 8.605 8.370 0.084 0.000 0.448 145 Y N 0.369 120.683 120.300 0.024 0.000 2.084 145 Y HA -0.418 4.179 4.550 0.079 0.000 0.279 145 Y C 0.915 176.832 175.900 0.029 0.000 1.119 145 Y CA 3.563 61.687 58.100 0.040 0.000 1.101 145 Y CB 0.342 38.808 38.460 0.011 0.000 0.989 145 Y HN -0.087 8.342 8.280 0.249 0.000 0.484 146 E N -2.499 117.509 120.200 -0.320 0.000 2.463 146 E HA -0.333 3.501 4.350 -0.860 0.000 0.201 146 E C -0.653 175.685 176.600 -0.438 0.000 1.045 146 E CA 1.613 57.690 56.400 -0.540 0.000 0.872 146 E CB -0.906 28.554 29.700 -0.401 0.000 0.797 146 E HN 0.114 8.481 8.360 0.012 0.000 0.538 147 D N 0.396 120.697 120.400 -0.165 0.000 2.278 147 D HA -0.157 4.546 4.640 0.105 0.000 0.228 147 D C 1.457 177.847 176.300 0.150 0.000 1.020 147 D CA 2.855 56.887 54.000 0.053 0.000 0.922 147 D CB 0.438 41.313 40.800 0.124 0.000 1.051 147 D HN -0.689 7.423 8.370 -0.086 0.206 0.452 148 R N 0.363 120.931 120.500 0.112 0.000 2.105 148 R HA -0.329 4.089 4.340 0.129 0.000 0.239 148 R C 2.325 178.702 176.300 0.128 0.000 1.135 148 R CA 3.307 59.479 56.100 0.120 0.000 0.967 148 R CB -0.148 30.212 30.300 0.100 0.000 0.861 148 R HN -0.234 8.088 8.270 0.086 0.000 0.442 149 Y N 0.387 120.643 120.300 -0.073 0.000 2.102 149 Y HA -0.447 4.054 4.550 -0.083 0.000 0.280 149 Y C 1.414 177.324 175.900 0.018 0.000 1.178 149 Y CA 3.596 61.630 58.100 -0.110 0.000 1.146 149 Y CB -0.119 38.106 38.460 -0.392 0.000 0.968 149 Y HN -0.177 8.146 8.280 0.098 0.016 0.504 150 Y N -3.747 116.688 120.300 0.224 0.000 2.314 150 Y HA -0.280 4.393 4.550 0.204 0.000 0.294 150 Y C 2.389 178.385 175.900 0.160 0.000 1.119 150 Y CA 3.371 61.614 58.100 0.237 0.000 1.179 150 Y CB 0.663 39.341 38.460 0.363 0.000 1.025 150 Y HN -0.535 7.884 8.280 0.431 0.120 0.541 151 R N -0.969 119.719 120.500 0.312 0.000 2.103 151 R HA -0.441 4.010 4.340 0.185 0.000 0.242 151 R C 2.368 178.717 176.300 0.082 0.000 1.142 151 R CA 3.840 60.050 56.100 0.184 0.000 0.960 151 R CB -0.335 30.064 30.300 0.165 0.000 0.858 151 R HN 0.020 8.507 8.270 0.362 0.000 0.439 152 E N -2.953 117.274 120.200 0.045 0.000 2.338 152 E HA -0.196 4.200 4.350 0.077 0.000 0.197 152 E C 1.034 177.609 176.600 -0.042 0.000 1.007 152 E CA 2.190 58.606 56.400 0.027 0.000 0.849 152 E CB -0.623 29.081 29.700 0.007 0.000 0.774 152 E HN -0.004 8.389 8.360 0.055 0.000 0.506 153 N N -2.212 116.347 118.700 -0.235 0.000 2.205 153 N HA 0.223 4.460 4.740 -0.840 0.000 0.201 153 N C -0.247 174.752 175.510 -0.850 0.000 1.128 153 N CA 0.577 53.253 53.050 -0.624 0.000 0.867 153 N CB 1.646 39.845 38.487 -0.481 0.000 0.996 153 N HN -0.183 7.937 8.380 -0.146 0.172 0.503 154 M N -0.041 119.334 119.600 -0.375 0.000 2.686 154 M HA -0.117 4.397 4.480 0.056 0.000 0.246 154 M C 0.271 176.518 176.300 -0.088 0.000 1.096 154 M CA 2.568 57.803 55.300 -0.108 0.000 1.076 154 M CB -0.265 32.332 32.600 -0.006 0.000 1.504 154 M HN -0.975 7.151 8.290 -0.182 0.055 0.524 155 Y N -2.467 117.877 120.300 0.073 0.000 2.314 155 Y HA -0.219 4.341 4.550 0.018 0.000 0.293 155 Y C 1.378 177.350 175.900 0.120 0.000 1.129 155 Y CA 0.845 58.978 58.100 0.056 0.000 1.201 155 Y CB -1.090 37.387 38.460 0.028 0.000 0.999 155 Y HN -0.392 7.160 8.280 -1.043 0.102 0.541 156 R N -1.601 118.994 120.500 0.158 0.000 2.391 156 R HA -0.057 4.442 4.340 0.264 0.000 0.225 156 R C -0.412 176.059 176.300 0.285 0.000 1.079 156 R CA -1.255 54.973 56.100 0.214 0.000 1.147 156 R CB -2.558 27.799 30.300 0.096 0.000 1.103 156 R HN -0.666 7.399 8.270 -0.297 0.027 0.499 157 Y N 1.439 121.803 120.300 0.106 0.000 2.326 157 Y HA -0.076 4.618 4.550 0.239 0.000 0.333 157 Y C -0.925 175.063 175.900 0.147 0.000 1.240 157 Y CA -1.749 56.443 58.100 0.153 0.000 1.365 157 Y CB 0.102 38.625 38.460 0.105 0.000 1.289 157 Y HN -0.842 7.591 8.280 0.417 0.098 0.548 158 P HA 0.080 4.598 4.420 0.163 0.000 0.269 158 P C -0.254 177.136 177.300 0.150 0.000 1.215 158 P CA -0.522 62.696 63.100 0.197 0.000 0.780 158 P CB 1.197 33.013 31.700 0.194 0.000 0.898 159 N N 0.248 119.001 118.700 0.088 0.000 2.166 159 N HA -0.255 4.529 4.740 0.073 0.000 0.186 159 N C 0.773 176.304 175.510 0.034 0.000 1.019 159 N CA 2.641 55.726 53.050 0.057 0.000 0.856 159 N CB 0.184 38.690 38.487 0.030 0.000 0.993 159 N HN 0.461 8.886 8.380 0.075 0.000 0.426 160 Q N -5.077 114.724 119.800 0.002 0.000 2.943 160 Q HA 0.238 4.573 4.340 -0.008 0.000 0.341 160 Q C -1.781 174.183 176.000 -0.059 0.000 0.858 160 Q CA -1.127 54.653 55.803 -0.039 0.000 0.804 160 Q CB 4.133 32.817 28.738 -0.090 0.000 1.399 160 Q HN -0.494 7.742 8.270 -0.000 0.033 0.511 161 V N -6.513 113.350 119.914 -0.086 0.000 3.049 161 V HA 0.397 4.474 4.120 -0.071 0.000 0.309 161 V C -2.439 173.625 176.094 -0.051 0.000 1.148 161 V CA -2.239 60.030 62.300 -0.052 0.000 0.990 161 V CB 2.380 34.232 31.823 0.047 0.000 1.039 161 V HN -0.095 8.047 8.190 -0.081 0.000 0.430 162 Y N 1.417 121.812 120.300 0.158 0.000 2.307 162 Y HA 0.665 5.579 4.550 0.307 -0.180 0.324 162 Y C 0.019 176.178 175.900 0.431 0.000 1.238 162 Y CA -0.163 58.084 58.100 0.245 0.000 1.280 162 Y CB 1.784 40.252 38.460 0.014 0.000 1.248 162 Y HN -0.100 8.325 8.280 0.241 0.000 0.508 163 Y N -4.190 116.421 120.300 0.518 0.000 2.656 163 Y HA 0.381 5.244 4.550 0.521 0.000 0.334 163 Y C -2.449 173.697 175.900 0.410 0.000 1.179 163 Y CA -2.176 56.217 58.100 0.488 0.000 1.050 163 Y CB 1.763 40.436 38.460 0.356 0.000 1.308 163 Y HN 0.907 9.480 8.280 0.664 0.105 0.456 164 R N 0.643 121.275 120.500 0.220 0.000 2.357 164 R HA 0.286 4.332 4.340 -0.490 0.000 0.296 164 R C -1.877 174.344 176.300 -0.130 0.000 1.052 164 R CA -2.536 53.458 56.100 -0.177 0.000 0.988 164 R CB 0.753 31.015 30.300 -0.063 0.000 1.025 164 R HN 0.346 9.013 8.270 0.662 0.000 0.469 165 P HA -0.078 4.258 4.420 -0.140 0.000 0.264 165 P C -1.159 176.121 177.300 -0.033 0.000 1.183 165 P CA -0.270 62.723 63.100 -0.179 0.000 0.763 165 P CB 0.379 31.953 31.700 -0.210 0.000 0.807 166 V N 1.192 121.120 119.914 0.025 0.000 2.439 166 V HA -0.045 4.033 4.120 -0.070 0.000 0.271 166 V C -1.071 174.914 176.094 -0.181 0.000 1.040 166 V CA 0.063 62.294 62.300 -0.115 0.000 1.002 166 V CB -0.478 31.156 31.823 -0.316 0.000 1.000 166 V HN 0.045 8.318 8.190 0.139 0.000 0.477 167 D N 8.329 128.653 120.400 -0.127 0.000 2.328 167 D HA 0.123 4.673 4.640 -0.149 0.000 0.243 167 D C -0.739 175.562 176.300 0.003 0.000 1.324 167 D CA 0.043 53.980 54.000 -0.103 0.000 0.966 167 D CB 0.569 41.301 40.800 -0.113 0.000 1.324 167 D HN 0.207 8.520 8.370 -0.096 0.000 0.549 168 Q N 1.662 121.494 119.800 0.054 0.000 0.431 168 Q HA -0.496 3.926 4.340 0.137 0.000 0.333 168 Q C -1.411 174.726 176.000 0.228 0.000 1.085 168 Q CA 1.098 56.991 55.803 0.150 0.000 0.268 168 Q CB -0.392 28.464 28.738 0.196 0.000 5.583 168 Q HN 0.099 8.378 8.270 0.016 0.000 0.319 169 Y N -3.571 116.752 120.300 0.038 0.000 2.971 169 Y HA -0.335 4.243 4.550 0.046 0.000 0.174 169 Y C -0.768 175.177 175.900 0.076 0.000 1.576 169 Y CA -0.100 58.021 58.100 0.036 0.000 0.872 169 Y CB -1.485 36.974 38.460 -0.002 0.000 1.396 169 Y HN 0.201 8.509 8.280 0.047 0.000 0.377 170 S N 1.123 116.952 115.700 0.215 0.000 2.506 170 S HA -0.119 4.677 4.470 0.542 0.000 0.291 170 S C -0.321 174.405 174.600 0.211 0.000 1.230 170 S CA 0.362 58.752 58.200 0.317 0.000 1.107 170 S CB 0.331 63.696 63.200 0.276 0.000 0.942 170 S HN -0.018 8.369 8.310 0.129 0.000 0.502 171 N N 6.078 124.867 118.700 0.148 0.000 2.262 171 N HA 0.252 5.055 4.740 0.105 0.000 0.295 171 N C -1.376 174.149 175.510 0.025 0.000 1.161 171 N CA -0.046 53.065 53.050 0.102 0.000 0.767 171 N CB 2.752 41.326 38.487 0.144 0.000 1.499 171 N HN -0.328 8.116 8.380 0.107 0.000 0.476 172 Q N 0.498 120.321 119.800 0.039 0.000 2.471 172 Q HA 0.055 4.547 4.340 -0.024 -0.166 0.259 172 Q C -0.365 175.654 176.000 0.031 0.000 0.850 172 Q CA 0.748 56.554 55.803 0.005 0.000 0.981 172 Q CB 1.361 30.094 28.738 -0.009 0.000 1.180 172 Q HN 0.250 8.554 8.270 0.057 0.000 0.571 173 N N -1.452 117.275 118.700 0.046 0.000 2.381 173 N HA -0.108 4.645 4.740 0.022 0.000 0.182 173 N C 0.630 176.166 175.510 0.043 0.000 1.025 173 N CA 1.595 54.666 53.050 0.036 0.000 0.888 173 N CB 0.269 38.778 38.487 0.036 0.000 0.965 173 N HN 0.174 8.585 8.380 0.051 0.000 0.438 174 N N -2.295 116.450 118.700 0.075 0.000 2.529 174 N HA -0.039 4.739 4.740 0.063 0.000 0.231 174 N C 0.132 175.718 175.510 0.127 0.000 1.072 174 N CA 0.150 53.254 53.050 0.091 0.000 0.854 174 N CB 0.634 39.181 38.487 0.099 0.000 1.465 174 N HN -0.161 8.232 8.380 0.096 0.045 0.452 175 F N 2.384 122.335 119.950 0.000 0.000 2.668 175 F HA -0.019 4.519 4.527 0.017 0.000 0.365 175 F C -1.010 174.754 175.800 -0.060 0.000 1.165 175 F CA -0.094 57.890 58.000 -0.026 0.000 1.344 175 F CB -1.514 37.448 39.000 -0.064 0.000 1.658 175 F HN 0.194 8.645 8.300 0.252 0.000 0.620 176 V N 2.319 122.127 119.914 -0.178 0.000 3.058 176 V HA 0.168 4.119 4.120 -0.283 0.000 0.233 176 V C -0.022 175.972 176.094 -0.166 0.000 1.255 176 V CA 0.362 62.550 62.300 -0.186 0.000 1.267 176 V CB 1.819 33.603 31.823 -0.065 0.000 1.049 176 V HN 0.223 8.262 8.190 -0.063 0.113 0.486 177 H N 2.925 121.900 119.070 -0.158 0.000 2.290 177 H HA -0.347 4.139 4.556 -0.117 0.000 0.298 177 H C 1.437 176.665 175.328 -0.167 0.000 1.087 177 H CA 4.619 60.591 56.048 -0.126 0.000 1.291 177 H CB 0.258 29.979 29.762 -0.069 0.000 1.369 177 H HN -0.627 7.701 8.280 0.079 0.000 0.492 178 D N -3.826 116.443 120.400 -0.218 0.000 2.348 178 D HA -0.139 4.401 4.640 -0.166 0.000 0.248 178 D C -0.590 175.460 176.300 -0.417 0.000 1.142 178 D CA 2.215 56.080 54.000 -0.225 0.000 0.904 178 D CB -0.427 40.395 40.800 0.038 0.000 0.901 178 D HN -0.120 8.203 8.370 -0.077 0.000 0.523 179 C N -7.587 111.404 119.300 -0.515 0.000 4.272 179 C HA 0.185 4.591 4.460 -0.090 0.000 0.504 179 C C -0.183 174.689 174.990 -0.196 0.000 1.555 179 C CA 0.384 59.197 59.018 -0.341 0.000 2.276 179 C CB 1.453 28.837 27.740 -0.594 0.000 3.414 179 C HN -0.899 6.846 8.230 -0.449 0.216 0.636 180 V N 3.139 122.917 119.914 -0.227 0.000 2.672 180 V HA -0.202 3.852 4.120 -0.109 0.000 0.242 180 V C 1.158 177.133 176.094 -0.199 0.000 1.059 180 V CA 3.435 65.640 62.300 -0.157 0.000 1.081 180 V CB 0.154 31.908 31.823 -0.114 0.000 0.752 180 V HN 0.623 8.545 8.190 -0.280 0.100 0.472 181 N N 1.355 119.872 118.700 -0.305 0.000 2.036 181 N HA -0.401 4.192 4.740 -0.245 0.000 0.195 181 N C 1.939 177.265 175.510 -0.307 0.000 1.037 181 N CA 4.168 56.995 53.050 -0.371 0.000 0.855 181 N CB 0.045 38.027 38.487 -0.840 0.000 1.033 181 N HN -0.252 7.910 8.380 -0.364 0.000 0.423 182 I N -0.733 119.624 120.570 -0.354 0.000 2.163 182 I HA -0.337 3.606 4.170 -0.378 0.000 0.243 182 I C 1.160 177.085 176.117 -0.320 0.000 1.085 182 I CA 3.142 64.192 61.300 -0.416 0.000 1.347 182 I CB -0.037 37.555 38.000 -0.680 0.000 1.044 182 I HN -0.222 7.759 8.210 -0.382 0.000 0.408 183 T N -0.132 114.305 114.554 -0.195 0.000 2.962 183 T HA -0.258 4.178 4.350 0.142 0.000 0.270 183 T C 1.448 176.111 174.700 -0.062 0.000 1.088 183 T CA 3.897 65.986 62.100 -0.018 0.000 1.127 183 T CB -0.335 68.548 68.868 0.024 0.000 0.883 183 T HN -0.357 7.759 8.240 -0.207 0.000 0.493 184 V N -0.292 119.538 119.914 -0.141 0.000 2.599 184 V HA -0.120 3.870 4.120 -0.217 0.000 0.245 184 V C 1.001 176.984 176.094 -0.185 0.000 1.046 184 V CA 2.000 64.188 62.300 -0.187 0.000 1.065 184 V CB 0.084 31.794 31.823 -0.188 0.000 0.703 184 V HN -0.056 7.890 8.190 -0.167 0.144 0.464 185 R N 0.443 120.837 120.500 -0.176 0.000 2.096 185 R HA -0.413 3.833 4.340 -0.156 0.000 0.240 185 R C 2.523 178.746 176.300 -0.128 0.000 1.139 185 R CA 4.184 60.187 56.100 -0.161 0.000 0.952 185 R CB -0.303 29.890 30.300 -0.178 0.000 0.854 185 R HN 0.405 8.450 8.270 -0.191 0.111 0.436 186 Q N -5.047 114.686 119.800 -0.111 0.000 2.557 186 Q HA -0.207 4.088 4.340 -0.076 0.000 0.217 186 Q C 0.325 176.352 176.000 0.045 0.000 0.978 186 Q CA 1.712 57.488 55.803 -0.045 0.000 0.950 186 Q CB -0.425 28.293 28.738 -0.033 0.000 0.991 186 Q HN -0.347 7.836 8.270 -0.145 0.000 0.533 187 H N -1.819 117.172 119.070 -0.133 0.000 3.067 187 H HA 0.153 4.663 4.556 -0.075 0.000 0.241 187 H C 0.767 175.943 175.328 -0.253 0.000 0.961 187 H CA 1.474 57.431 56.048 -0.151 0.000 1.123 187 H CB 3.261 32.922 29.762 -0.169 0.000 1.448 187 H HN -0.229 7.834 8.280 -0.012 0.209 0.457 188 T N 2.088 116.510 114.554 -0.220 0.000 2.894 188 T HA -0.040 3.983 4.350 -0.546 0.000 0.258 188 T C 1.705 176.334 174.700 -0.118 0.000 1.043 188 T CA 3.619 65.470 62.100 -0.414 0.000 1.141 188 T CB 0.112 68.601 68.868 -0.633 0.000 0.873 188 T HN -0.012 8.115 8.240 -0.189 0.000 0.449 189 V N 1.291 121.150 119.914 -0.092 0.000 2.594 189 V HA -0.274 3.833 4.120 -0.022 0.000 0.253 189 V C 2.307 178.388 176.094 -0.022 0.000 1.069 189 V CA 3.508 65.782 62.300 -0.043 0.000 1.082 189 V CB -0.373 31.417 31.823 -0.055 0.000 0.680 189 V HN -0.265 7.854 8.190 -0.118 0.000 0.469 190 T N -0.926 113.608 114.554 -0.033 0.000 3.085 190 T HA -0.096 4.244 4.350 -0.017 0.000 0.263 190 T C 0.540 175.240 174.700 0.001 0.000 1.127 190 T CA 3.085 65.169 62.100 -0.026 0.000 1.103 190 T CB -0.047 68.790 68.868 -0.050 0.000 0.921 190 T HN 0.259 8.434 8.240 -0.054 0.032 0.510 191 T N 1.174 115.757 114.554 0.048 0.000 3.000 191 T HA 0.051 4.446 4.350 0.075 0.000 0.248 191 T C 1.358 176.133 174.700 0.125 0.000 1.034 191 T CA 2.810 64.982 62.100 0.121 0.000 1.060 191 T CB 1.035 70.086 68.868 0.304 0.000 0.983 191 T HN 0.017 8.096 8.240 0.044 0.187 0.482 192 T N 1.598 116.221 114.554 0.114 0.000 2.777 192 T HA -0.184 4.409 4.350 0.138 -0.161 0.266 192 T C 1.921 176.656 174.700 0.059 0.000 1.040 192 T CA 3.529 65.691 62.100 0.103 0.000 1.141 192 T CB -0.331 68.588 68.868 0.085 0.000 0.868 192 T HN 0.374 8.671 8.240 0.094 0.000 0.444 193 T N 2.157 116.735 114.554 0.039 0.000 2.778 193 T HA -0.281 4.082 4.350 0.022 0.000 0.269 193 T C 1.031 175.746 174.700 0.025 0.000 1.050 193 T CA 2.970 65.085 62.100 0.025 0.000 1.137 193 T CB -0.243 68.633 68.868 0.014 0.000 0.860 193 T HN -0.461 7.800 8.240 0.036 0.000 0.468 194 K N -1.966 118.453 120.400 0.032 0.000 2.525 194 K HA -0.042 4.289 4.320 0.018 0.000 0.192 194 K C 0.049 176.664 176.600 0.025 0.000 1.029 194 K CA -0.598 55.704 56.287 0.025 0.000 1.029 194 K CB 0.418 32.932 32.500 0.024 0.000 0.814 194 K HN -0.505 7.606 8.250 0.043 0.164 0.503 195 G N -0.668 108.151 108.800 0.031 0.000 2.600 195 G HA2 -0.327 3.650 3.960 0.028 0.000 0.251 195 G HA3 -0.327 3.644 3.960 0.019 0.000 0.251 195 G C -1.273 173.645 174.900 0.031 0.000 1.142 195 G CA 0.022 45.138 45.100 0.027 0.000 0.994 195 G HN -0.288 7.841 8.290 0.040 0.184 0.511 196 E N -0.286 119.945 120.200 0.052 0.000 2.413 196 E HA 0.307 4.675 4.350 0.031 0.000 0.277 196 E C -1.834 174.827 176.600 0.101 0.000 0.958 196 E CA -1.099 55.337 56.400 0.061 0.000 0.779 196 E CB 3.711 33.455 29.700 0.072 0.000 1.278 196 E HN -0.781 7.617 8.360 0.062 0.000 0.456 197 N N 1.860 120.624 118.700 0.107 0.000 2.307 197 N HA 0.148 4.984 4.740 0.161 0.000 0.248 197 N C -1.169 174.475 175.510 0.222 0.000 1.322 197 N CA -0.148 52.987 53.050 0.142 0.000 0.861 197 N CB 1.067 39.605 38.487 0.086 0.000 1.303 197 N HN 0.492 8.911 8.380 0.064 0.000 0.498 198 F N -1.274 118.706 119.950 0.051 0.000 2.194 198 F HA -0.340 4.239 4.527 0.086 0.000 0.197 198 F C -0.426 175.409 175.800 0.058 0.000 1.020 198 F CA 0.160 58.200 58.000 0.065 0.000 0.842 198 F CB -0.556 38.481 39.000 0.061 0.000 0.970 198 F HN -0.242 8.184 8.300 0.211 0.000 0.788 199 T N 2.503 117.080 114.554 0.038 0.000 2.791 199 T HA -0.209 4.180 4.350 0.065 0.000 0.323 199 T C 0.686 175.419 174.700 0.056 0.000 1.082 199 T CA 0.779 62.910 62.100 0.053 0.000 1.084 199 T CB 0.962 69.857 68.868 0.045 0.000 0.992 199 T HN -0.374 7.832 8.240 -0.056 0.000 0.547 200 E N 1.279 121.500 120.200 0.036 0.000 2.204 200 E HA -0.289 4.090 4.350 0.048 0.000 0.195 200 E C 2.181 178.765 176.600 -0.026 0.000 0.990 200 E CA 3.965 60.378 56.400 0.021 0.000 0.821 200 E CB -0.065 29.640 29.700 0.008 0.000 0.750 200 E HN 0.489 8.870 8.360 0.035 0.000 0.477 201 T N 1.339 115.840 114.554 -0.088 0.000 2.812 201 T HA -0.315 3.913 4.350 -0.204 0.000 0.264 201 T C 1.690 176.237 174.700 -0.254 0.000 1.042 201 T CA 4.710 66.664 62.100 -0.244 0.000 1.140 201 T CB -0.434 68.205 68.868 -0.381 0.000 0.870 201 T HN -0.051 8.136 8.240 -0.057 0.018 0.445 202 D N 2.354 122.676 120.400 -0.131 0.000 2.097 202 D HA -0.219 4.631 4.640 0.351 0.000 0.195 202 D C 2.298 178.813 176.300 0.357 0.000 0.989 202 D CA 3.227 57.323 54.000 0.161 0.000 0.827 202 D CB -0.049 40.713 40.800 -0.064 0.000 0.966 202 D HN -0.599 7.696 8.370 -0.124 0.000 0.456 203 M N -0.636 119.155 119.600 0.318 0.000 2.117 203 M HA -0.427 4.241 4.480 0.313 0.000 0.262 203 M C 2.113 178.451 176.300 0.064 0.000 1.065 203 M CA 3.893 59.341 55.300 0.246 0.000 1.114 203 M CB -0.114 32.596 32.600 0.183 0.000 1.361 203 M HN -0.033 8.389 8.290 0.219 0.000 0.408 204 K N 0.215 120.606 120.400 -0.016 0.000 1.973 204 K HA -0.323 3.965 4.320 -0.053 0.000 0.212 204 K C 2.623 179.137 176.600 -0.143 0.000 1.047 204 K CA 3.737 59.974 56.287 -0.084 0.000 0.937 204 K CB -0.017 32.410 32.500 -0.120 0.000 0.721 204 K HN 0.035 8.085 8.250 -0.019 0.189 0.440 205 I N -0.625 119.778 120.570 -0.279 0.000 2.264 205 I HA -0.599 3.304 4.170 -0.446 0.000 0.248 205 I C 1.806 177.759 176.117 -0.272 0.000 1.111 205 I CA 4.145 65.144 61.300 -0.501 0.000 1.382 205 I CB -0.239 37.057 38.000 -1.172 0.000 1.060 205 I HN 0.063 8.103 8.210 -0.283 0.000 0.418 206 M N 0.371 119.940 119.600 -0.052 0.000 2.084 206 M HA -0.554 3.923 4.480 -0.005 0.000 0.259 206 M C 2.244 178.506 176.300 -0.063 0.000 1.072 206 M CA 4.699 59.994 55.300 -0.007 0.000 1.107 206 M CB -0.294 32.309 32.600 0.006 0.000 1.299 206 M HN -0.058 8.261 8.290 0.048 0.000 0.413 207 E N -2.380 117.787 120.200 -0.054 0.000 2.204 207 E HA -0.390 3.923 4.350 -0.062 0.000 0.195 207 E C 2.963 179.545 176.600 -0.031 0.000 0.990 207 E CA 2.952 59.324 56.400 -0.047 0.000 0.821 207 E CB -0.390 29.294 29.700 -0.028 0.000 0.750 207 E HN -0.001 8.338 8.360 -0.036 0.000 0.477 208 R N -0.707 119.774 120.500 -0.032 0.000 2.073 208 R HA -0.191 4.148 4.340 -0.001 0.000 0.229 208 R C 2.015 178.340 176.300 0.041 0.000 1.120 208 R CA 2.511 58.609 56.100 -0.003 0.000 0.967 208 R CB -0.100 30.183 30.300 -0.028 0.000 0.862 208 R HN 0.051 8.260 8.270 -0.057 0.027 0.436 209 V N -0.683 119.265 119.914 0.058 0.000 2.685 209 V HA -0.150 4.045 4.120 0.125 0.000 0.244 209 V C 1.119 177.267 176.094 0.091 0.000 1.054 209 V CA 2.681 65.056 62.300 0.125 0.000 1.076 209 V CB 0.805 32.779 31.823 0.252 0.000 0.725 209 V HN 0.233 8.249 8.190 0.014 0.183 0.467 210 V N 0.065 119.996 119.914 0.028 0.000 2.594 210 V HA -0.463 3.675 4.120 0.029 0.000 0.253 210 V C 1.641 177.736 176.094 0.001 0.000 1.069 210 V CA 4.189 66.489 62.300 -0.001 0.000 1.082 210 V CB -1.173 30.609 31.823 -0.068 0.000 0.680 210 V HN 0.475 8.664 8.190 -0.003 0.000 0.469 211 E N 1.219 121.417 120.200 -0.003 0.000 2.012 211 E HA -0.387 3.948 4.350 -0.025 0.000 0.197 211 E C 1.780 178.389 176.600 0.015 0.000 1.007 211 E CA 3.813 60.210 56.400 -0.005 0.000 0.816 211 E CB -0.287 29.410 29.700 -0.006 0.000 0.762 211 E HN -0.401 7.953 8.360 -0.004 0.004 0.451 212 Q N -2.494 117.325 119.800 0.032 0.000 2.369 212 Q HA -0.169 4.189 4.340 0.030 0.000 0.206 212 Q C 2.901 178.924 176.000 0.039 0.000 0.963 212 Q CA 2.315 58.138 55.803 0.034 0.000 0.894 212 Q CB -0.456 28.302 28.738 0.033 0.000 0.965 212 Q HN -0.588 7.705 8.270 0.038 0.000 0.475 213 M N -3.426 116.202 119.600 0.047 0.000 2.287 213 M HA 0.024 4.527 4.480 0.039 0.000 0.266 213 M C 1.443 177.766 176.300 0.039 0.000 1.079 213 M CA 3.159 58.487 55.300 0.047 0.000 1.146 213 M CB 0.203 32.843 32.600 0.068 0.000 1.374 213 M HN -0.392 7.899 8.290 0.053 0.031 0.435 214 C N 0.261 119.583 119.300 0.037 0.000 2.468 214 C HA -0.111 4.375 4.460 0.045 0.000 0.277 214 C C 2.223 177.255 174.990 0.069 0.000 1.400 214 C CA 2.551 61.597 59.018 0.046 0.000 1.770 214 C CB -1.713 26.047 27.740 0.034 0.000 1.905 214 C HN 0.183 8.243 8.230 0.029 0.188 0.519 215 V N 0.701 120.649 119.914 0.057 0.000 2.407 215 V HA -0.335 3.854 4.120 0.116 0.000 0.245 215 V C 1.143 177.311 176.094 0.124 0.000 1.041 215 V CA 4.046 66.400 62.300 0.091 0.000 1.040 215 V CB 0.351 32.205 31.823 0.052 0.000 0.671 215 V HN 0.395 8.572 8.190 0.038 0.036 0.455 216 T N 0.748 115.346 114.554 0.073 0.000 2.720 216 T HA -0.440 3.950 4.350 0.068 0.000 0.268 216 T C 1.369 176.099 174.700 0.049 0.000 1.037 216 T CA 4.874 67.009 62.100 0.057 0.000 1.144 216 T CB -0.230 68.657 68.868 0.033 0.000 0.864 216 T HN -0.642 7.632 8.240 0.056 0.000 0.444 217 Q N -0.704 119.105 119.800 0.015 0.000 2.291 217 Q HA -0.233 4.076 4.340 -0.052 0.000 0.205 217 Q C 2.040 178.025 176.000 -0.025 0.000 0.970 217 Q CA 2.455 58.223 55.803 -0.059 0.000 0.876 217 Q CB -1.230 27.397 28.738 -0.185 0.000 0.935 217 Q HN -0.463 7.816 8.270 0.014 0.000 0.455 218 Y N 2.474 122.752 120.300 -0.037 0.000 2.184 218 Y HA -0.385 4.185 4.550 0.032 0.000 0.290 218 Y C 1.530 177.465 175.900 0.058 0.000 1.129 218 Y CA 3.836 61.962 58.100 0.044 0.000 1.144 218 Y CB 0.853 39.397 38.460 0.140 0.000 0.995 218 Y HN -0.241 7.999 8.280 0.231 0.178 0.513 219 Q N -2.169 117.766 119.800 0.226 0.000 2.403 219 Q HA -0.089 4.360 4.340 0.181 0.000 0.203 219 Q C 1.070 177.121 176.000 0.086 0.000 0.932 219 Q CA 1.891 57.792 55.803 0.162 0.000 0.945 219 Q CB 0.131 28.964 28.738 0.159 0.000 1.045 219 Q HN 0.380 8.788 8.270 0.230 0.000 0.511 220 K N -3.274 117.159 120.400 0.054 0.000 2.450 220 K HA 0.185 4.530 4.320 0.042 0.000 0.206 220 K C 0.366 176.977 176.600 0.019 0.000 1.148 220 K CA 0.352 56.659 56.287 0.033 0.000 1.014 220 K CB 0.868 33.383 32.500 0.024 0.000 0.966 220 K HN -0.181 8.057 8.250 0.054 0.043 0.566 221 E N -1.184 119.011 120.200 -0.008 0.000 2.447 221 E HA 0.121 4.477 4.350 0.011 0.000 0.204 221 E C 1.287 177.889 176.600 0.004 0.000 0.977 221 E CA 0.727 57.118 56.400 -0.015 0.000 0.950 221 E CB 0.952 30.612 29.700 -0.067 0.000 0.975 221 E HN -0.473 7.875 8.360 -0.021 0.000 0.496 222 S N 1.356 117.049 115.700 -0.011 0.000 2.345 222 S HA -0.357 4.098 4.470 -0.025 0.000 0.220 222 S C 1.781 176.520 174.600 0.233 0.000 1.031 222 S CA 4.639 62.862 58.200 0.038 0.000 0.996 222 S CB -0.327 62.869 63.200 -0.007 0.000 0.882 222 S HN -0.599 7.694 8.310 -0.028 0.000 0.445 223 E N 0.609 120.954 120.200 0.241 0.000 2.153 223 E HA -0.345 4.282 4.350 0.462 0.000 0.194 223 E C 1.810 178.518 176.600 0.179 0.000 0.988 223 E CA 3.300 59.858 56.400 0.264 0.000 0.811 223 E CB -0.200 29.573 29.700 0.121 0.000 0.746 223 E HN 0.372 8.819 8.360 0.146 0.000 0.466 224 A N -0.038 122.849 122.820 0.112 0.000 1.877 224 A HA -0.191 4.164 4.320 0.058 0.000 0.216 224 A C 2.204 179.831 177.584 0.073 0.000 1.186 224 A CA 2.796 54.878 52.037 0.075 0.000 0.620 224 A CB -1.039 17.994 19.000 0.055 0.000 0.822 224 A HN -0.194 7.919 8.150 0.100 0.097 0.443 225 Y N 0.270 120.532 120.300 -0.063 0.000 2.165 225 Y HA -0.434 4.053 4.550 -0.105 0.000 0.286 225 Y C 1.465 177.271 175.900 -0.158 0.000 1.155 225 Y CA 3.233 61.240 58.100 -0.155 0.000 1.164 225 Y CB -0.087 38.204 38.460 -0.282 0.000 0.978 225 Y HN -0.320 7.975 8.280 0.155 0.078 0.513 226 Y N -3.660 116.515 120.300 -0.210 0.000 2.242 226 Y HA -0.341 3.928 4.550 -0.468 0.000 0.291 226 Y C 1.559 177.336 175.900 -0.205 0.000 1.137 226 Y CA 2.726 60.662 58.100 -0.273 0.000 1.181 226 Y CB 0.248 38.638 38.460 -0.117 0.000 0.989 226 Y HN -0.450 7.770 8.280 0.009 0.065 0.527 227 Q N -5.501 114.313 119.800 0.025 0.000 2.459 227 Q HA 0.122 4.458 4.340 -0.007 0.000 0.260 227 Q C 0.988 176.982 176.000 -0.009 0.000 0.828 227 Q CA 0.596 56.404 55.803 0.008 0.000 0.987 227 Q CB 2.337 31.093 28.738 0.031 0.000 1.216 227 Q HN 0.039 8.351 8.270 0.070 0.000 0.558 228 R N -0.028 120.472 120.500 -0.000 0.000 1.802 228 R HA 0.067 4.407 4.340 -0.001 0.000 0.149 228 R C -0.026 176.269 176.300 -0.008 0.000 1.595 228 R CA -0.205 55.896 56.100 0.002 0.000 1.574 228 R CB 0.854 31.164 30.300 0.017 0.000 0.923 228 R HN -0.080 8.083 8.270 0.011 0.113 0.524 229 R N -1.645 118.863 120.500 0.014 0.000 3.087 229 R HA -0.268 4.122 4.340 0.082 0.000 0.406 229 R C -1.829 174.494 176.300 0.039 0.000 1.211 229 R CA 0.167 56.291 56.100 0.039 0.000 1.098 229 R CB -0.345 29.949 30.300 -0.009 0.000 2.759 229 R HN 0.015 8.227 8.270 0.028 0.075 0.626 230 A N 5.044 127.898 122.820 0.056 0.000 2.018 230 A HA -0.352 3.994 4.320 0.044 0.000 0.263 230 A C -0.971 176.632 177.584 0.031 0.000 1.361 230 A CA 0.653 52.714 52.037 0.040 0.000 0.737 230 A CB -0.757 18.261 19.000 0.031 0.000 1.189 230 A HN 0.329 8.528 8.150 0.082 0.000 0.304 231 S N 0.000 115.720 115.700 0.034 0.000 2.498 231 S HA 0.000 4.488 4.470 0.029 0.000 0.327 231 S CA 0.000 58.217 58.200 0.027 0.000 1.107 231 S CB 0.000 63.212 63.200 0.021 0.000 0.593 231 S HN 0.000 8.335 8.310 0.042 0.000 0.517