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 1xyq_1_A DATA FIRST_RESID 121 DATA SEQUENCE VVGGLGGYML GSAMSRPLIH FGSDYEDRYY RENMYRYPNQ VYYRPVDQYS DATA SEQUENCE NQNSFVHDcV NITVKQHTVT TTTKGENFTE TDVKMIERVV EQMcITQYQK DATA SEQUENCE EYEAYAQRGA 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 4.091 4.120 -0.049 0.000 0.244 121 V C 0.000 176.058 176.094 -0.060 0.000 1.182 121 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 121 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 122 V N 2.835 122.699 119.914 -0.084 0.000 3.134 122 V HA 0.317 4.381 4.120 -0.093 0.000 0.313 122 V C -0.642 175.400 176.094 -0.087 0.000 1.069 122 V CA -0.613 61.623 62.300 -0.105 0.000 1.048 122 V CB 1.988 33.712 31.823 -0.165 0.000 1.119 122 V HN 0.202 8.340 8.190 -0.087 0.000 0.461 123 G N 1.287 110.036 108.800 -0.084 0.000 3.678 123 G HA2 0.218 4.141 3.960 -0.062 0.000 0.235 123 G HA3 0.218 4.151 3.960 -0.044 0.000 0.235 123 G C -0.668 174.206 174.900 -0.044 0.000 3.905 123 G CA 0.336 45.401 45.100 -0.058 0.000 0.513 123 G HN 0.815 9.048 8.290 -0.095 0.000 0.266 124 G N 0.397 109.167 108.800 -0.051 0.000 4.275 124 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.226 124 G HA3 -0.164 3.784 3.960 -0.021 0.000 0.226 124 G C 0.535 175.421 174.900 -0.023 0.000 1.391 124 G CA -0.127 44.958 45.100 -0.024 0.000 1.225 124 G HN -0.310 7.931 8.290 -0.081 0.000 0.627 125 L N -0.417 120.774 121.223 -0.052 0.000 1.989 125 L HA -0.095 4.172 4.340 -0.122 0.000 0.211 125 L C 0.978 177.912 176.870 0.107 0.000 1.071 125 L CA 1.340 56.129 54.840 -0.086 0.000 0.749 125 L CB -0.041 41.783 42.059 -0.393 0.000 0.890 125 L HN -0.056 8.132 8.230 -0.070 0.000 0.431 126 G N -3.282 105.639 108.800 0.201 0.000 2.684 126 G HA2 -0.018 4.005 3.960 0.105 0.000 0.107 126 G HA3 -0.018 4.069 3.960 0.211 0.000 0.107 126 G C -0.621 174.380 174.900 0.168 0.000 1.201 126 G CA -0.425 44.783 45.100 0.180 0.000 1.113 126 G HN -0.206 8.204 8.290 0.199 0.000 0.356 127 G N 0.626 109.543 108.800 0.196 0.000 3.596 127 G HA2 0.309 4.307 3.960 0.063 0.000 0.274 127 G HA3 0.309 4.293 3.960 0.041 0.000 0.274 127 G C -0.734 174.179 174.900 0.021 0.000 1.007 127 G CA -0.392 44.754 45.100 0.077 0.000 0.825 127 G HN -0.025 8.419 8.290 0.257 0.000 0.508 128 Y N 0.466 120.769 120.300 0.005 0.000 2.426 128 Y HA -0.006 4.680 4.550 -0.044 -0.163 0.344 128 Y C 0.423 176.297 175.900 -0.043 0.000 1.256 128 Y CA 0.453 58.549 58.100 -0.006 0.000 1.451 128 Y CB 1.161 39.663 38.460 0.070 0.000 1.342 128 Y HN -0.547 8.043 8.280 0.517 0.000 0.600 129 M N -2.381 117.245 119.600 0.042 0.000 2.664 129 M HA 0.365 4.937 4.480 0.153 0.000 0.279 129 M C -2.231 174.219 176.300 0.250 0.000 1.275 129 M CA -1.003 54.343 55.300 0.076 0.000 0.829 129 M CB 3.751 36.303 32.600 -0.080 0.000 1.727 129 M HN 0.902 9.155 8.290 -0.062 0.000 0.459 130 L N -0.268 121.117 121.223 0.271 0.000 2.399 130 L HA 0.432 4.887 4.340 0.192 0.000 0.266 130 L C -0.236 176.792 176.870 0.263 0.000 1.114 130 L CA -0.433 54.542 54.840 0.225 0.000 0.804 130 L CB 1.517 43.664 42.059 0.147 0.000 1.146 130 L HN 0.103 8.456 8.230 0.205 0.000 0.451 131 G N 2.729 111.669 108.800 0.234 0.000 3.311 131 G HA2 -0.008 4.159 3.960 0.344 0.000 0.169 131 G HA3 -0.008 4.015 3.960 0.105 0.000 0.169 131 G C -1.057 173.905 174.900 0.103 0.000 1.852 131 G CA 0.795 46.020 45.100 0.207 0.000 1.010 131 G HN 0.443 8.809 8.290 0.127 0.000 0.530 132 S N 0.215 115.945 115.700 0.049 0.000 3.730 132 S HA -0.030 4.466 4.470 0.042 0.000 0.218 132 S C -1.189 173.421 174.600 0.017 0.000 1.053 132 S CA 0.602 58.823 58.200 0.035 0.000 0.878 132 S CB 0.912 64.132 63.200 0.033 0.000 1.064 132 S HN 0.112 8.436 8.310 0.023 0.000 0.583 133 A N -2.905 119.917 122.820 0.004 0.000 2.452 133 A HA 0.141 4.601 4.320 -0.008 -0.145 0.294 133 A C -2.131 175.448 177.584 -0.008 0.000 1.010 133 A CA -0.147 51.889 52.037 -0.001 0.000 0.613 133 A CB 1.428 20.435 19.000 0.011 0.000 1.363 133 A HN -0.527 7.623 8.150 -0.001 0.000 0.463 134 M N -3.301 116.297 119.600 -0.004 0.000 3.385 134 M HA 0.457 4.940 4.480 0.004 0.000 0.286 134 M C -1.324 174.985 176.300 0.016 0.000 1.381 134 M CA -0.808 54.493 55.300 0.002 0.000 0.813 134 M CB 2.478 35.072 32.600 -0.010 0.000 1.731 134 M HN 0.535 8.732 8.290 -0.000 0.092 0.460 135 S N -0.058 115.654 115.700 0.021 0.000 2.633 135 S HA 0.026 4.518 4.470 0.037 0.000 0.257 135 S C -0.384 174.242 174.600 0.044 0.000 1.265 135 S CA 0.072 58.292 58.200 0.033 0.000 0.980 135 S CB 0.213 63.432 63.200 0.032 0.000 1.017 135 S HN 0.074 8.394 8.310 0.016 0.000 0.577 136 R N 0.235 120.772 120.500 0.061 0.000 2.438 136 R HA 0.036 4.431 4.340 0.092 0.000 0.287 136 R C -1.437 174.909 176.300 0.077 0.000 1.077 136 R CA -1.392 54.759 56.100 0.085 0.000 1.034 136 R CB -0.499 29.860 30.300 0.098 0.000 0.993 136 R HN 0.161 8.466 8.270 0.058 0.000 0.459 137 P HA -0.011 4.437 4.420 0.046 0.000 0.276 137 P C -2.333 175.037 177.300 0.117 0.000 1.261 137 P CA -0.466 62.672 63.100 0.063 0.000 0.800 137 P CB 1.416 33.123 31.700 0.011 0.000 1.066 138 L N 0.676 121.939 121.223 0.067 0.000 2.316 138 L HA 0.566 5.002 4.340 0.161 0.000 0.280 138 L C -0.341 176.417 176.870 -0.188 0.000 1.006 138 L CA -1.127 53.730 54.840 0.029 0.000 0.836 138 L CB 0.874 42.963 42.059 0.050 0.000 1.221 138 L HN -0.110 8.254 8.230 0.040 -0.110 0.418 139 I N 3.927 124.328 120.570 -0.282 0.000 2.509 139 I HA 0.171 4.130 4.170 -0.352 0.000 0.293 139 I C -1.265 174.557 176.117 -0.491 0.000 1.020 139 I CA -0.868 60.167 61.300 -0.442 0.000 1.088 139 I CB 2.612 40.289 38.000 -0.539 0.000 1.267 139 I HN 0.187 8.406 8.210 0.016 0.000 0.430 140 H N 6.461 125.538 119.070 0.013 0.000 2.683 140 H HA 0.247 4.904 4.556 0.169 0.000 0.270 140 H C -1.110 174.252 175.328 0.058 0.000 1.201 140 H CA -1.386 54.712 56.048 0.085 0.000 1.277 140 H CB -1.129 28.659 29.762 0.043 0.000 1.400 140 H HN 0.200 8.435 8.280 -0.076 0.000 0.504 141 F N 2.977 122.869 119.950 -0.097 0.000 2.161 141 F HA -0.335 4.100 4.527 -0.154 0.000 0.300 141 F C 0.231 175.980 175.800 -0.085 0.000 1.089 141 F CA 2.421 60.344 58.000 -0.127 0.000 1.282 141 F CB 0.762 39.674 39.000 -0.147 0.000 1.010 141 F HN -0.037 8.552 8.300 0.482 0.000 0.485 142 G N -4.135 104.734 108.800 0.114 0.000 4.020 142 G HA2 -0.221 3.751 3.960 0.021 0.000 0.195 142 G HA3 -0.221 3.748 3.960 0.016 0.000 0.195 142 G C -1.228 173.644 174.900 -0.046 0.000 1.819 142 G CA -0.540 44.575 45.100 0.025 0.000 1.109 142 G HN -0.002 8.351 8.290 0.138 0.020 0.385 143 S N 2.123 117.728 115.700 -0.157 0.000 2.610 143 S HA 0.296 4.589 4.470 -0.295 0.000 0.273 143 S C 0.353 174.702 174.600 -0.419 0.000 1.274 143 S CA -0.509 57.435 58.200 -0.426 0.000 1.023 143 S CB 1.386 64.022 63.200 -0.939 0.000 0.962 143 S HN -0.289 7.955 8.310 -0.109 0.000 0.523 144 D N 3.532 123.708 120.400 -0.373 0.000 2.178 144 D HA -0.181 4.432 4.640 -0.045 0.000 0.201 144 D C 0.453 176.701 176.300 -0.087 0.000 0.980 144 D CA 2.966 56.892 54.000 -0.123 0.000 0.842 144 D CB -0.089 40.733 40.800 0.036 0.000 0.948 144 D HN 0.719 8.881 8.370 -0.347 0.000 0.472 145 Y N -4.392 115.905 120.300 -0.005 0.000 2.503 145 Y HA 0.273 4.823 4.550 -0.000 0.000 0.277 145 Y C 1.436 177.300 175.900 -0.060 0.000 1.102 145 Y CA 0.964 59.047 58.100 -0.028 0.000 1.261 145 Y CB -0.273 38.148 38.460 -0.065 0.000 1.096 145 Y HN -0.481 7.056 8.280 -1.160 0.047 0.546 146 E N 2.101 122.086 120.200 -0.358 0.000 2.077 146 E HA -0.358 3.839 4.350 -0.254 0.000 0.193 146 E C 2.136 178.409 176.600 -0.544 0.000 0.989 146 E CA 3.723 59.894 56.400 -0.381 0.000 0.800 146 E CB -0.863 28.651 29.700 -0.309 0.000 0.746 146 E HN 0.134 7.917 8.360 -0.808 0.092 0.452 147 D N -2.233 118.031 120.400 -0.226 0.000 2.354 147 D HA -0.263 4.444 4.640 0.111 0.000 0.216 147 D C 0.375 176.753 176.300 0.129 0.000 0.970 147 D CA 2.605 56.620 54.000 0.026 0.000 0.905 147 D CB 0.142 40.991 40.800 0.081 0.000 0.903 147 D HN 0.005 8.253 8.370 -0.203 0.000 0.508 148 R N -2.772 117.761 120.500 0.055 0.000 2.310 148 R HA -0.007 4.343 4.340 0.016 0.000 0.199 148 R C 1.550 177.885 176.300 0.059 0.000 0.891 148 R CA 1.406 57.540 56.100 0.057 0.000 1.060 148 R CB 1.086 31.432 30.300 0.077 0.000 1.188 148 R HN -0.693 7.362 8.270 -0.001 0.215 0.607 149 Y N 1.996 122.252 120.300 -0.074 0.000 2.274 149 Y HA -0.430 4.088 4.550 -0.054 0.000 0.290 149 Y C 0.800 176.657 175.900 -0.071 0.000 1.145 149 Y CA 3.436 61.495 58.100 -0.068 0.000 1.203 149 Y CB 0.064 38.496 38.460 -0.047 0.000 0.984 149 Y HN 0.351 8.640 8.280 0.202 0.112 0.533 150 Y N -3.656 116.534 120.300 -0.183 0.000 2.286 150 Y HA -0.190 4.319 4.550 -0.070 0.000 0.293 150 Y C 1.848 177.674 175.900 -0.123 0.000 1.124 150 Y CA 1.579 59.610 58.100 -0.114 0.000 1.178 150 Y CB 0.513 38.923 38.460 -0.084 0.000 1.010 150 Y HN -0.917 7.391 8.280 0.070 0.013 0.536 151 R N -0.352 119.741 120.500 -0.678 0.000 2.090 151 R HA -0.293 3.405 4.340 -1.070 0.000 0.228 151 R C 1.949 177.968 176.300 -0.469 0.000 1.110 151 R CA 3.002 58.660 56.100 -0.737 0.000 0.973 151 R CB -0.654 29.371 30.300 -0.459 0.000 0.869 151 R HN -0.889 7.068 8.270 -0.301 0.132 0.440 152 E N -1.993 118.008 120.200 -0.331 0.000 2.510 152 E HA -0.184 4.090 4.350 -0.126 0.000 0.202 152 E C -0.717 175.585 176.600 -0.495 0.000 1.072 152 E CA 2.131 58.377 56.400 -0.256 0.000 0.883 152 E CB -0.289 29.324 29.700 -0.145 0.000 0.818 152 E HN 0.081 8.287 8.360 -0.258 0.000 0.548 153 N N -3.375 114.850 118.700 -0.792 0.000 2.167 153 N HA 0.140 4.052 4.740 -1.380 0.000 0.234 153 N C 0.898 175.582 175.510 -1.378 0.000 1.312 153 N CA -0.214 52.174 53.050 -1.103 0.000 0.861 153 N CB 1.658 39.744 38.487 -0.668 0.000 1.217 153 N HN -0.716 7.161 8.380 -0.688 0.091 0.504 154 M N 1.917 120.819 119.600 -1.163 0.000 2.213 154 M HA -0.278 3.539 4.480 -1.104 0.000 0.263 154 M C 1.725 177.715 176.300 -0.515 0.000 1.062 154 M CA 4.447 59.279 55.300 -0.780 0.000 1.105 154 M CB -0.062 32.292 32.600 -0.408 0.000 1.385 154 M HN -0.153 7.424 8.290 -0.994 0.117 0.417 155 Y N -4.452 115.709 120.300 -0.231 0.000 2.384 155 Y HA -0.385 4.123 4.550 -0.069 0.000 0.289 155 Y C 1.376 177.202 175.900 -0.123 0.000 1.152 155 Y CA 1.380 59.403 58.100 -0.129 0.000 1.258 155 Y CB -1.874 36.524 38.460 -0.104 0.000 0.979 155 Y HN 0.013 7.649 8.280 -1.036 0.022 0.549 156 R N -3.712 116.650 120.500 -0.229 0.000 2.235 156 R HA -0.223 4.147 4.340 0.051 0.000 0.213 156 R C 0.343 176.640 176.300 -0.004 0.000 1.059 156 R CA 0.316 56.348 56.100 -0.115 0.000 0.997 156 R CB -0.169 29.993 30.300 -0.230 0.000 0.884 156 R HN -0.260 7.459 8.270 -0.645 0.164 0.462 157 Y N 0.764 121.052 120.300 -0.019 0.000 2.314 157 Y HA 0.195 4.646 4.550 -0.166 0.000 0.334 157 Y C -1.234 174.688 175.900 0.037 0.000 1.266 157 Y CA -2.708 55.356 58.100 -0.060 0.000 1.391 157 Y CB -1.886 36.519 38.460 -0.091 0.000 1.306 157 Y HN -0.335 7.612 8.280 -0.287 0.161 0.558 158 P HA 0.269 4.793 4.420 0.172 0.000 0.302 158 P C -0.548 176.813 177.300 0.101 0.000 1.307 158 P CA -0.891 62.314 63.100 0.175 0.000 0.754 158 P CB 2.019 33.842 31.700 0.206 0.000 1.298 159 N N -3.871 114.865 118.700 0.061 0.000 2.254 159 N HA -0.092 4.670 4.740 0.037 0.000 0.190 159 N C -0.788 174.717 175.510 -0.007 0.000 1.107 159 N CA 0.698 53.766 53.050 0.031 0.000 0.869 159 N CB 0.660 39.165 38.487 0.031 0.000 0.983 159 N HN 0.374 8.788 8.380 0.057 0.000 0.487 160 Q N -2.426 117.354 119.800 -0.033 0.000 2.544 160 Q HA 0.271 4.564 4.340 -0.078 0.000 0.291 160 Q C -2.133 173.776 176.000 -0.151 0.000 1.068 160 Q CA -1.216 54.532 55.803 -0.091 0.000 0.785 160 Q CB 3.905 32.578 28.738 -0.108 0.000 1.481 160 Q HN -0.473 7.788 8.270 -0.015 0.000 0.430 161 V N -6.403 113.400 119.914 -0.184 0.000 3.049 161 V HA 0.377 4.345 4.120 -0.253 0.000 0.309 161 V C -1.997 174.019 176.094 -0.129 0.000 1.148 161 V CA -2.770 59.424 62.300 -0.178 0.000 0.990 161 V CB 2.283 34.069 31.823 -0.062 0.000 1.039 161 V HN -0.282 7.820 8.190 -0.147 0.000 0.430 162 Y N 1.906 122.360 120.300 0.256 0.000 2.299 162 Y HA 0.522 5.488 4.550 0.409 -0.171 0.326 162 Y C -0.268 175.971 175.900 0.565 0.000 1.164 162 Y CA -0.530 57.803 58.100 0.389 0.000 1.234 162 Y CB 1.009 39.643 38.460 0.290 0.000 1.219 162 Y HN -0.397 7.956 8.280 0.121 0.000 0.497 163 Y N -2.186 118.378 120.300 0.439 0.000 2.689 163 Y HA 0.468 5.255 4.550 0.396 0.000 0.333 163 Y C -2.962 172.932 175.900 -0.009 0.000 1.208 163 Y CA -2.134 56.142 58.100 0.293 0.000 1.055 163 Y CB 1.738 40.368 38.460 0.282 0.000 1.304 163 Y HN 0.719 9.377 8.280 0.630 0.000 0.455 164 R N -2.224 118.088 120.500 -0.314 0.000 2.930 164 R HA 0.593 4.585 4.340 -0.580 0.000 0.257 164 R C -2.268 173.744 176.300 -0.479 0.000 1.107 164 R CA -3.916 51.857 56.100 -0.546 0.000 0.999 164 R CB 0.530 30.460 30.300 -0.617 0.000 1.209 164 R HN 0.249 8.542 8.270 0.038 0.000 0.486 165 P HA 0.139 4.574 4.420 -0.379 -0.243 0.271 165 P C -0.370 176.445 177.300 -0.809 0.000 1.233 165 P CA -0.933 61.853 63.100 -0.524 0.000 0.789 165 P CB 0.648 32.082 31.700 -0.444 0.000 0.951 166 V N -1.186 118.338 119.914 -0.650 0.000 2.251 166 V HA -0.295 3.374 4.120 -0.751 0.000 0.237 166 V C 0.267 175.913 176.094 -0.746 0.000 1.040 166 V CA 1.427 63.335 62.300 -0.653 0.000 1.005 166 V CB -0.246 31.279 31.823 -0.496 0.000 0.645 166 V HN 0.024 7.941 8.190 -0.454 0.000 0.458 167 D N -4.747 115.402 120.400 -0.418 0.000 2.955 167 D HA -0.309 4.292 4.640 -0.065 0.000 0.226 167 D C -0.966 175.341 176.300 0.012 0.000 1.178 167 D CA 1.327 55.197 54.000 -0.216 0.000 0.808 167 D CB -1.696 38.925 40.800 -0.298 0.000 1.099 167 D HN 0.091 8.313 8.370 -0.246 0.000 0.421 168 Q N -4.618 115.196 119.800 0.023 0.000 2.443 168 Q HA -0.378 3.997 4.340 0.059 0.000 0.362 168 Q C -0.765 175.393 176.000 0.263 0.000 1.423 168 Q CA 0.820 56.699 55.803 0.126 0.000 1.037 168 Q CB -1.060 27.786 28.738 0.180 0.000 1.208 168 Q HN 0.136 8.239 8.270 -0.109 0.102 0.334 169 Y N 3.417 123.708 120.300 -0.015 0.000 2.767 169 Y HA 0.016 4.574 4.550 0.014 0.000 0.354 169 Y C -0.744 175.186 175.900 0.049 0.000 1.292 169 Y CA -3.411 54.691 58.100 0.003 0.000 1.749 169 Y CB -2.265 36.167 38.460 -0.047 0.000 1.841 169 Y HN -0.234 8.129 8.280 0.138 0.000 0.454 170 S N 1.534 117.345 115.700 0.185 0.000 3.791 170 S HA -0.462 4.075 4.470 0.112 0.000 0.393 170 S C -1.369 173.312 174.600 0.134 0.000 0.936 170 S CA -0.160 58.121 58.200 0.136 0.000 1.234 170 S CB -0.285 62.986 63.200 0.118 0.000 0.891 170 S HN 0.060 8.430 8.310 0.174 0.044 0.519 171 N N -2.318 116.454 118.700 0.120 0.000 6.750 171 N HA -0.363 4.436 4.740 0.098 0.000 0.412 171 N C 0.316 175.884 175.510 0.097 0.000 0.937 171 N CA 1.416 54.524 53.050 0.097 0.000 1.334 171 N CB -0.506 38.031 38.487 0.083 0.000 0.815 171 N HN 0.024 8.479 8.380 0.125 0.000 0.330 172 Q N 1.666 121.494 119.800 0.047 0.000 2.083 172 Q HA -0.337 4.101 4.340 0.163 0.000 0.198 172 Q C 1.115 177.074 176.000 -0.068 0.000 0.969 172 Q CA 3.404 59.194 55.803 -0.021 0.000 0.838 172 Q CB 0.138 28.698 28.738 -0.297 0.000 0.900 172 Q HN 0.511 8.804 8.270 0.039 0.000 0.436 173 N N -0.244 118.409 118.700 -0.078 0.000 2.036 173 N HA -0.265 4.313 4.740 -0.271 0.000 0.195 173 N C 1.463 176.945 175.510 -0.047 0.000 1.037 173 N CA 2.582 55.561 53.050 -0.117 0.000 0.855 173 N CB -0.341 38.135 38.487 -0.019 0.000 1.033 173 N HN 0.016 8.371 8.380 -0.041 0.000 0.423 174 S N -1.097 114.646 115.700 0.071 0.000 2.667 174 S HA 0.046 4.615 4.470 0.165 0.000 0.251 174 S C -1.541 173.161 174.600 0.170 0.000 1.075 174 S CA 0.777 59.053 58.200 0.126 0.000 1.130 174 S CB -1.105 62.164 63.200 0.116 0.000 0.795 174 S HN -0.465 7.893 8.310 0.079 0.000 0.462 175 F N 0.385 120.329 119.950 -0.011 0.000 2.496 175 F HA 0.267 4.833 4.527 0.065 0.000 0.274 175 F C -0.741 175.028 175.800 -0.051 0.000 0.924 175 F CA 0.991 58.993 58.000 0.004 0.000 1.147 175 F CB 1.172 40.175 39.000 0.006 0.000 0.969 175 F HN -0.162 7.945 8.300 0.022 0.206 0.749 176 V N 2.097 121.396 119.914 -1.026 0.000 2.392 176 V HA -0.531 2.677 4.120 -1.519 0.000 0.249 176 V C 1.995 177.731 176.094 -0.596 0.000 1.059 176 V CA 4.611 66.266 62.300 -1.075 0.000 1.051 176 V CB -0.899 30.409 31.823 -0.857 0.000 0.658 176 V HN 0.593 8.383 8.190 -0.667 0.000 0.455 177 H N -1.802 117.093 119.070 -0.292 0.000 2.462 177 H HA -0.265 4.187 4.556 -0.174 0.000 0.292 177 H C 2.050 177.310 175.328 -0.114 0.000 1.049 177 H CA 3.342 59.288 56.048 -0.170 0.000 1.334 177 H CB -0.104 29.590 29.762 -0.112 0.000 1.404 177 H HN -0.614 7.417 8.280 -0.375 0.023 0.544 178 D N -0.288 120.127 120.400 0.024 0.000 2.162 178 D HA -0.097 4.593 4.640 0.084 0.000 0.203 178 D C 1.479 177.832 176.300 0.088 0.000 0.967 178 D CA 2.519 56.569 54.000 0.083 0.000 0.840 178 D CB 0.391 41.291 40.800 0.166 0.000 0.972 178 D HN -0.419 7.776 8.370 -0.046 0.147 0.482 179 c N 0.998 119.566 118.600 -0.053 0.000 2.436 179 c HA -0.316 4.426 4.570 0.286 0.000 0.277 179 c C 1.999 176.105 174.090 0.025 0.000 1.241 179 c CA 3.369 59.697 56.329 -0.002 0.000 1.721 179 c CB -1.452 40.795 42.510 -0.438 0.000 2.043 179 c HN 0.085 7.970 8.230 -0.259 0.189 0.472 180 V N -1.728 118.136 119.914 -0.084 0.000 2.255 180 V HA -0.618 3.471 4.120 -0.053 0.000 0.247 180 V C 1.257 177.349 176.094 -0.002 0.000 1.051 180 V CA 4.193 66.458 62.300 -0.058 0.000 1.018 180 V CB -0.828 30.935 31.823 -0.101 0.000 0.641 180 V HN 0.240 8.321 8.190 -0.182 0.000 0.445 181 N N 0.318 119.021 118.700 0.004 0.000 2.061 181 N HA -0.338 4.390 4.740 -0.020 0.000 0.193 181 N C 2.284 177.801 175.510 0.012 0.000 1.030 181 N CA 2.905 55.956 53.050 0.002 0.000 0.856 181 N CB -0.314 38.177 38.487 0.007 0.000 1.023 181 N HN -0.763 7.614 8.380 -0.005 0.000 0.424 182 I N -3.106 117.493 120.570 0.049 0.000 2.361 182 I HA -0.306 3.822 4.170 -0.070 0.000 0.251 182 I C 1.563 177.738 176.117 0.096 0.000 1.133 182 I CA 2.674 63.982 61.300 0.013 0.000 1.413 182 I CB -1.029 36.974 38.000 0.004 0.000 1.073 182 I HN -0.161 8.100 8.210 0.085 0.000 0.424 183 T N 0.315 114.998 114.554 0.215 0.000 2.901 183 T HA -0.111 4.572 4.350 0.555 0.000 0.252 183 T C 2.214 177.040 174.700 0.209 0.000 1.035 183 T CA 3.594 65.892 62.100 0.331 0.000 1.142 183 T CB 0.290 69.316 68.868 0.263 0.000 0.869 183 T HN -0.427 7.767 8.240 0.156 0.140 0.442 184 V N 4.018 123.983 119.914 0.084 0.000 2.392 184 V HA -0.517 3.635 4.120 0.054 0.000 0.249 184 V C 0.518 176.587 176.094 -0.042 0.000 1.059 184 V CA 3.401 65.704 62.300 0.006 0.000 1.051 184 V CB -0.462 31.316 31.823 -0.076 0.000 0.658 184 V HN 0.499 8.612 8.190 0.052 0.108 0.455 185 K N -0.538 119.837 120.400 -0.042 0.000 2.089 185 K HA -0.518 3.735 4.320 -0.111 0.000 0.210 185 K C 2.139 178.699 176.600 -0.065 0.000 1.048 185 K CA 3.861 60.103 56.287 -0.075 0.000 0.926 185 K CB -0.255 32.201 32.500 -0.072 0.000 0.714 185 K HN 0.156 8.391 8.250 -0.019 0.004 0.448 186 Q N -2.590 117.198 119.800 -0.020 0.000 2.049 186 Q HA -0.268 4.032 4.340 -0.065 0.000 0.198 186 Q C 2.769 178.707 176.000 -0.103 0.000 0.971 186 Q CA 2.746 58.519 55.803 -0.051 0.000 0.833 186 Q CB -0.525 28.205 28.738 -0.013 0.000 0.896 186 Q HN -0.349 7.819 8.270 0.041 0.127 0.434 187 H N -0.031 119.033 119.070 -0.010 0.000 2.422 187 H HA -0.271 4.325 4.556 0.067 0.000 0.298 187 H C 2.364 177.641 175.328 -0.086 0.000 1.098 187 H CA 4.341 60.387 56.048 -0.003 0.000 1.315 187 H CB 0.116 29.883 29.762 0.009 0.000 1.382 187 H HN -0.700 7.665 8.280 0.142 0.000 0.523 188 T N 1.680 116.101 114.554 -0.222 0.000 2.588 188 T HA -0.354 3.595 4.350 -0.669 0.000 0.261 188 T C 1.953 176.671 174.700 0.030 0.000 1.069 188 T CA 5.523 67.419 62.100 -0.341 0.000 1.172 188 T CB 0.304 68.915 68.868 -0.430 0.000 0.863 188 T HN 0.245 8.192 8.240 -0.183 0.183 0.408 189 V N -0.349 119.562 119.914 -0.004 0.000 2.515 189 V HA -0.376 3.775 4.120 0.051 0.000 0.250 189 V C 1.765 177.886 176.094 0.045 0.000 1.058 189 V CA 4.125 66.440 62.300 0.024 0.000 1.064 189 V CB -0.896 30.920 31.823 -0.011 0.000 0.675 189 V HN 0.331 8.386 8.190 -0.048 0.106 0.461 190 T N 1.592 116.164 114.554 0.030 0.000 2.751 190 T HA -0.439 3.922 4.350 0.019 0.000 0.268 190 T C 1.218 175.972 174.700 0.091 0.000 1.045 190 T CA 4.911 67.034 62.100 0.039 0.000 1.142 190 T CB -0.223 68.646 68.868 0.001 0.000 0.851 190 T HN 0.455 8.691 8.240 -0.006 0.000 0.474 191 T N -0.679 113.976 114.554 0.168 0.000 2.987 191 T HA 0.207 4.622 4.350 0.109 0.000 0.248 191 T C 1.242 176.038 174.700 0.159 0.000 0.997 191 T CA 2.626 64.831 62.100 0.176 0.000 1.013 191 T CB 1.045 70.061 68.868 0.248 0.000 1.077 191 T HN -0.187 8.038 8.240 0.217 0.144 0.483 192 T N 4.800 119.485 114.554 0.218 0.000 2.995 192 T HA -0.255 4.186 4.350 0.152 0.000 0.269 192 T C 1.451 176.205 174.700 0.091 0.000 1.091 192 T CA 4.599 66.801 62.100 0.170 0.000 1.128 192 T CB -0.006 68.994 68.868 0.219 0.000 0.891 192 T HN 0.488 8.787 8.240 0.286 0.113 0.492 193 T N 1.916 116.513 114.554 0.071 0.000 2.803 193 T HA -0.258 4.114 4.350 0.036 0.000 0.269 193 T C 0.794 175.515 174.700 0.036 0.000 1.052 193 T CA 2.970 65.096 62.100 0.043 0.000 1.136 193 T CB 0.095 68.982 68.868 0.032 0.000 0.864 193 T HN -0.046 8.125 8.240 0.081 0.118 0.467 194 K N -1.223 119.201 120.400 0.041 0.000 2.007 194 K HA -0.114 4.219 4.320 0.022 0.000 0.206 194 K C 0.869 177.485 176.600 0.026 0.000 1.047 194 K CA 0.570 56.874 56.287 0.028 0.000 0.937 194 K CB 0.888 33.403 32.500 0.025 0.000 0.718 194 K HN -0.540 7.610 8.250 0.055 0.133 0.438 195 G N -2.325 106.496 108.800 0.034 0.000 2.247 195 G HA2 -0.242 3.851 3.960 0.047 0.000 0.111 195 G HA3 -0.242 3.732 3.960 0.023 0.000 0.111 195 G C -0.615 174.293 174.900 0.013 0.000 1.045 195 G CA -0.346 44.773 45.100 0.031 0.000 0.715 195 G HN -0.517 7.760 8.290 0.047 0.041 0.485 196 E N 0.154 120.352 120.200 -0.003 0.000 2.502 196 E HA -0.177 4.144 4.350 -0.048 0.000 0.194 196 E C -0.341 176.195 176.600 -0.107 0.000 1.062 196 E CA 0.202 56.566 56.400 -0.061 0.000 0.867 196 E CB 0.093 29.742 29.700 -0.086 0.000 0.888 196 E HN -0.422 7.949 8.360 0.018 0.000 0.510 197 N N -3.418 115.265 118.700 -0.027 0.000 5.495 197 N HA -0.383 4.438 4.740 0.136 0.000 0.335 197 N C -1.387 174.080 175.510 -0.071 0.000 0.914 197 N CA 1.941 55.013 53.050 0.037 0.000 1.149 197 N CB -0.638 37.865 38.487 0.028 0.000 0.791 197 N HN -0.031 8.218 8.380 0.016 0.141 0.517 198 F N -1.176 118.796 119.950 0.036 0.000 2.588 198 F HA 0.134 4.691 4.527 0.051 0.000 0.318 198 F C -0.878 174.948 175.800 0.043 0.000 1.155 198 F CA -0.617 57.410 58.000 0.045 0.000 0.967 198 F CB 2.642 41.672 39.000 0.050 0.000 1.236 198 F HN -0.062 8.340 8.300 0.170 0.000 0.455 199 T N 1.878 116.506 114.554 0.123 0.000 2.788 199 T HA 0.300 4.705 4.350 0.092 0.000 0.287 199 T C 1.146 175.941 174.700 0.159 0.000 1.007 199 T CA -1.266 60.903 62.100 0.114 0.000 1.005 199 T CB 1.351 70.265 68.868 0.076 0.000 1.012 199 T HN -0.055 8.203 8.240 0.029 0.000 0.530 200 E N 1.001 121.269 120.200 0.113 0.000 2.085 200 E HA -0.361 4.048 4.350 0.097 0.000 0.194 200 E C 1.684 178.356 176.600 0.120 0.000 0.994 200 E CA 3.171 59.631 56.400 0.100 0.000 0.801 200 E CB -0.964 28.776 29.700 0.066 0.000 0.743 200 E HN 0.549 8.962 8.360 0.088 0.000 0.453 201 T N 0.220 114.852 114.554 0.131 0.000 2.896 201 T HA -0.164 4.278 4.350 0.153 0.000 0.263 201 T C 1.598 176.424 174.700 0.210 0.000 1.050 201 T CA 3.925 66.121 62.100 0.161 0.000 1.140 201 T CB -0.606 68.352 68.868 0.150 0.000 0.877 201 T HN -0.117 8.192 8.240 0.116 0.000 0.457 202 D N 1.883 122.415 120.400 0.220 0.000 2.144 202 D HA -0.182 4.612 4.640 0.257 0.000 0.200 202 D C 2.239 178.730 176.300 0.318 0.000 0.978 202 D CA 3.459 57.621 54.000 0.270 0.000 0.833 202 D CB -0.355 40.585 40.800 0.233 0.000 0.961 202 D HN -0.575 7.909 8.370 0.190 0.000 0.470 203 V N -2.379 117.711 119.914 0.293 0.000 2.295 203 V HA -0.563 3.639 4.120 0.138 0.000 0.246 203 V C 1.569 177.724 176.094 0.102 0.000 1.049 203 V CA 4.408 66.805 62.300 0.161 0.000 1.024 203 V CB -0.429 31.445 31.823 0.086 0.000 0.648 203 V HN -0.398 7.961 8.190 0.281 0.000 0.447 204 K N -0.506 119.964 120.400 0.116 0.000 2.152 204 K HA -0.316 4.012 4.320 0.014 0.000 0.206 204 K C 2.472 179.165 176.600 0.155 0.000 1.048 204 K CA 3.437 59.777 56.287 0.088 0.000 0.933 204 K CB -0.305 32.260 32.500 0.107 0.000 0.721 204 K HN -0.593 7.739 8.250 0.137 0.000 0.447 205 M N -1.593 118.173 119.600 0.277 0.000 2.080 205 M HA -0.399 4.473 4.480 0.654 0.000 0.260 205 M C 2.169 178.609 176.300 0.233 0.000 1.068 205 M CA 3.955 59.495 55.300 0.400 0.000 1.109 205 M CB -0.162 32.658 32.600 0.366 0.000 1.342 205 M HN -0.276 8.064 8.290 0.260 0.106 0.405 206 I N -1.529 119.092 120.570 0.085 0.000 2.142 206 I HA -0.608 3.152 4.170 -0.684 0.000 0.240 206 I C 2.110 178.050 176.117 -0.295 0.000 1.078 206 I CA 4.121 65.277 61.300 -0.240 0.000 1.343 206 I CB -0.204 37.732 38.000 -0.106 0.000 1.046 206 I HN -0.541 7.765 8.210 0.161 0.000 0.405 207 E N -1.007 119.096 120.200 -0.162 0.000 2.347 207 E HA -0.276 3.958 4.350 -0.193 0.000 0.196 207 E C 2.704 179.168 176.600 -0.227 0.000 1.008 207 E CA 2.626 58.921 56.400 -0.175 0.000 0.852 207 E CB -0.505 29.131 29.700 -0.107 0.000 0.783 207 E HN 0.375 8.576 8.360 -0.077 0.113 0.505 208 R N 0.189 120.522 120.500 -0.278 0.000 2.105 208 R HA -0.260 3.832 4.340 -0.413 0.000 0.239 208 R C 2.402 178.490 176.300 -0.354 0.000 1.135 208 R CA 2.995 58.838 56.100 -0.427 0.000 0.967 208 R CB -0.527 29.295 30.300 -0.795 0.000 0.861 208 R HN 0.106 8.229 8.270 -0.209 0.022 0.442 209 V N -0.629 119.092 119.914 -0.321 0.000 2.379 209 V HA -0.335 3.666 4.120 -0.199 0.000 0.243 209 V C 0.920 176.861 176.094 -0.255 0.000 1.035 209 V CA 3.780 65.910 62.300 -0.282 0.000 1.035 209 V CB 0.209 31.759 31.823 -0.455 0.000 0.673 209 V HN -0.030 7.808 8.190 -0.338 0.149 0.457 210 V N -0.232 119.519 119.914 -0.272 0.000 2.515 210 V HA -0.517 3.494 4.120 -0.181 0.000 0.250 210 V C 1.684 177.660 176.094 -0.197 0.000 1.058 210 V CA 4.608 66.786 62.300 -0.204 0.000 1.064 210 V CB -0.732 30.988 31.823 -0.171 0.000 0.675 210 V HN -0.061 7.936 8.190 -0.321 0.000 0.461 211 E N 0.444 120.510 120.200 -0.225 0.000 2.023 211 E HA -0.474 3.709 4.350 -0.278 0.000 0.196 211 E C 2.310 178.776 176.600 -0.223 0.000 1.003 211 E CA 3.724 59.974 56.400 -0.249 0.000 0.809 211 E CB -0.355 29.188 29.700 -0.262 0.000 0.755 211 E HN 0.200 8.298 8.360 -0.234 0.122 0.449 212 Q N -1.295 118.386 119.800 -0.199 0.000 2.045 212 Q HA -0.333 3.918 4.340 -0.149 0.000 0.206 212 Q C 2.913 178.838 176.000 -0.125 0.000 0.991 212 Q CA 3.280 58.992 55.803 -0.152 0.000 0.851 212 Q CB -0.067 28.593 28.738 -0.132 0.000 0.911 212 Q HN -0.710 7.429 8.270 -0.218 0.000 0.418 213 M N -0.534 118.991 119.600 -0.126 0.000 2.175 213 M HA -0.253 4.174 4.480 -0.088 0.000 0.264 213 M C 2.561 178.789 176.300 -0.120 0.000 1.063 213 M CA 4.289 59.524 55.300 -0.108 0.000 1.119 213 M CB 0.128 32.667 32.600 -0.102 0.000 1.377 213 M HN 0.409 8.614 8.290 -0.142 0.000 0.415 214 c N 1.423 119.941 118.600 -0.136 0.000 2.429 214 c HA -0.322 4.193 4.570 -0.091 0.000 0.277 214 c C 2.108 176.145 174.090 -0.088 0.000 1.262 214 c CA 3.629 59.884 56.329 -0.124 0.000 1.733 214 c CB -1.940 40.449 42.510 -0.202 0.000 2.010 214 c HN 0.389 8.338 8.230 -0.156 0.187 0.483 215 I N 0.142 120.628 120.570 -0.138 0.000 2.179 215 I HA -0.627 3.467 4.170 -0.127 0.000 0.242 215 I C 1.654 177.793 176.117 0.036 0.000 1.088 215 I CA 4.827 66.071 61.300 -0.094 0.000 1.357 215 I CB -0.093 37.802 38.000 -0.175 0.000 1.051 215 I HN 0.625 8.727 8.210 -0.181 0.000 0.409 216 T N 1.168 115.702 114.554 -0.033 0.000 2.665 216 T HA -0.505 3.840 4.350 -0.007 0.000 0.268 216 T C 1.887 176.549 174.700 -0.064 0.000 1.035 216 T CA 4.660 66.740 62.100 -0.033 0.000 1.151 216 T CB -0.473 68.363 68.868 -0.053 0.000 0.862 216 T HN -0.034 8.163 8.240 -0.071 0.000 0.438 217 Q N 1.065 120.776 119.800 -0.148 0.000 2.045 217 Q HA -0.318 3.765 4.340 -0.428 0.000 0.206 217 Q C 2.461 178.280 176.000 -0.302 0.000 0.991 217 Q CA 3.255 58.820 55.803 -0.397 0.000 0.851 217 Q CB -0.190 28.189 28.738 -0.598 0.000 0.911 217 Q HN -0.075 7.941 8.270 -0.133 0.174 0.418 218 Y N 0.345 120.534 120.300 -0.184 0.000 2.373 218 Y HA -0.245 4.307 4.550 0.003 0.000 0.293 218 Y C 1.710 177.606 175.900 -0.006 0.000 1.129 218 Y CA 1.981 60.066 58.100 -0.024 0.000 1.226 218 Y CB -0.297 38.263 38.460 0.168 0.000 1.000 218 Y HN 0.302 8.699 8.280 0.194 0.000 0.549 219 Q N -1.584 118.235 119.800 0.031 0.000 2.291 219 Q HA -0.319 3.941 4.340 -0.132 0.000 0.205 219 Q C 2.088 178.081 176.000 -0.013 0.000 0.970 219 Q CA 3.073 58.863 55.803 -0.021 0.000 0.876 219 Q CB -0.321 28.452 28.738 0.059 0.000 0.935 219 Q HN 0.135 8.378 8.270 0.159 0.122 0.455 220 K N -3.997 116.382 120.400 -0.034 0.000 2.365 220 K HA -0.111 4.211 4.320 0.005 0.000 0.199 220 K C 1.290 177.880 176.600 -0.016 0.000 1.045 220 K CA 1.063 57.344 56.287 -0.010 0.000 0.962 220 K CB -0.577 31.922 32.500 -0.001 0.000 0.759 220 K HN -0.747 7.422 8.250 -0.056 0.047 0.469 221 E N -2.588 117.573 120.200 -0.065 0.000 2.251 221 E HA 0.025 4.351 4.350 -0.041 0.000 0.194 221 E C 1.244 177.793 176.600 -0.085 0.000 0.964 221 E CA 1.275 57.623 56.400 -0.086 0.000 0.868 221 E CB 0.926 30.547 29.700 -0.132 0.000 0.828 221 E HN -0.278 7.840 8.360 -0.120 0.170 0.481 222 Y N 1.302 121.395 120.300 -0.344 0.000 2.274 222 Y HA -0.456 3.994 4.550 -0.166 0.000 0.290 222 Y C 1.303 177.186 175.900 -0.028 0.000 1.145 222 Y CA 3.300 61.249 58.100 -0.252 0.000 1.203 222 Y CB 0.057 38.274 38.460 -0.404 0.000 0.984 222 Y HN -0.147 7.911 8.280 -0.187 0.110 0.533 223 E N -1.038 119.143 120.200 -0.032 0.000 2.118 223 E HA -0.416 3.914 4.350 -0.177 -0.086 0.195 223 E C 0.948 177.465 176.600 -0.139 0.000 0.992 223 E CA 2.643 58.980 56.400 -0.104 0.000 0.804 223 E CB -0.603 29.078 29.700 -0.033 0.000 0.741 223 E HN -0.369 8.000 8.360 0.037 0.013 0.458 224 A N -1.815 120.951 122.820 -0.091 0.000 2.044 224 A HA -0.116 4.143 4.320 -0.102 0.000 0.213 224 A C 1.032 178.547 177.584 -0.114 0.000 1.169 224 A CA 0.863 52.846 52.037 -0.090 0.000 0.724 224 A CB 0.371 19.339 19.000 -0.053 0.000 0.840 224 A HN -0.444 7.535 8.150 -0.056 0.138 0.463 225 Y N -0.837 119.349 120.300 -0.190 0.000 2.337 225 Y HA -0.284 4.183 4.550 -0.139 0.000 0.293 225 Y C 0.051 175.826 175.900 -0.207 0.000 1.123 225 Y CA 2.135 60.129 58.100 -0.176 0.000 1.201 225 Y CB 0.955 39.316 38.460 -0.166 0.000 1.011 225 Y HN -0.378 7.826 8.280 0.031 0.094 0.545 226 A N -0.256 122.162 122.820 -0.669 0.000 3.802 226 A HA 0.004 3.787 4.320 -0.894 0.000 0.184 226 A C 0.367 177.694 177.584 -0.429 0.000 1.893 226 A CA 1.492 53.107 52.037 -0.703 0.000 1.357 226 A CB 0.776 19.286 19.000 -0.816 0.000 1.178 226 A HN -0.044 7.871 8.150 -0.392 0.000 0.371 227 Q N -3.723 115.883 119.800 -0.323 0.000 2.521 227 Q HA 0.116 4.340 4.340 -0.193 0.000 0.215 227 Q C 1.301 177.204 176.000 -0.162 0.000 0.750 227 Q CA 0.546 56.224 55.803 -0.208 0.000 0.945 227 Q CB 0.482 29.121 28.738 -0.165 0.000 1.320 227 Q HN 0.306 8.364 8.270 -0.352 0.000 0.501 228 R N -1.428 118.974 120.500 -0.162 0.000 2.144 228 R HA 0.015 4.306 4.340 -0.082 0.000 0.195 228 R C 1.576 177.815 176.300 -0.102 0.000 1.077 228 R CA 0.801 56.839 56.100 -0.103 0.000 1.120 228 R CB 0.928 31.190 30.300 -0.063 0.000 1.060 228 R HN -0.102 8.054 8.270 -0.189 0.000 0.520 229 G N -1.123 107.582 108.800 -0.157 0.000 2.377 229 G HA2 -0.335 3.455 3.960 -0.284 0.000 0.250 229 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.250 229 G C -0.755 174.245 174.900 0.166 0.000 1.039 229 G CA 0.493 45.564 45.100 -0.048 0.000 0.625 229 G HN 0.076 8.262 8.290 -0.173 0.000 0.526 230 A N -0.781 122.083 122.820 0.073 0.000 5.585 230 A HA -0.296 4.050 4.320 0.043 0.000 0.295 230 A C -2.595 175.043 177.584 0.090 0.000 1.985 230 A CA 1.608 53.690 52.037 0.074 0.000 0.716 230 A CB -0.847 18.201 19.000 0.080 0.000 1.237 230 A HN -0.373 7.679 8.150 0.021 0.110 0.371 231 S N 0.000 115.750 115.700 0.083 0.000 2.498 231 S HA 0.000 4.519 4.470 0.082 0.000 0.327 231 S CA 0.000 58.241 58.200 0.069 0.000 1.107 231 S CB 0.000 63.227 63.200 0.045 0.000 0.593 231 S HN 0.000 8.357 8.310 0.079 0.000 0.517