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 1xyx_1_A DATA FIRST_RESID 121 DATA SEQUENCE VVGGLGGYML GSAMSRPMIH FGNDWEDRYY RENMYRYPNQ VYYRPVDQYS DATA SEQUENCE NQNNFVHDCV NITIKQHTVT TTTKGENFTE TDVKMMERVV EQMCVTQYQK DATA SEQUENCE ESQAYYDGRR SS 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 4.140 4.120 0.034 0.000 0.244 121 V C 0.000 176.121 176.094 0.045 0.000 1.182 121 V CA 0.000 62.319 62.300 0.032 0.000 1.235 121 V CB 0.000 31.836 31.823 0.022 0.000 1.184 122 V N 1.882 121.832 119.914 0.060 0.000 5.479 122 V HA -0.483 3.692 4.120 0.091 0.000 0.289 122 V C 0.647 176.779 176.094 0.064 0.000 0.595 122 V CA 1.466 63.820 62.300 0.090 0.000 0.649 122 V CB -1.353 30.562 31.823 0.155 0.000 0.390 122 V HN 0.294 8.516 8.190 0.053 0.000 0.974 123 G N -0.410 108.415 108.800 0.042 0.000 3.444 123 G HA2 -0.267 3.708 3.960 0.025 0.000 0.222 123 G HA3 -0.267 3.709 3.960 0.028 0.000 0.222 123 G C -0.307 174.596 174.900 0.005 0.000 1.358 123 G CA 0.016 45.130 45.100 0.025 0.000 0.880 123 G HN 0.011 8.310 8.290 0.041 0.016 0.555 124 G N -0.688 108.105 108.800 -0.011 0.000 4.180 124 G HA2 0.010 3.967 3.960 -0.005 0.000 0.234 124 G HA3 0.010 3.954 3.960 -0.026 0.000 0.234 124 G C -1.710 173.160 174.900 -0.049 0.000 3.778 124 G CA 0.361 45.449 45.100 -0.021 0.000 0.598 124 G HN -0.445 7.749 8.290 -0.015 0.087 0.220 125 L N -1.129 120.082 121.223 -0.021 0.000 2.609 125 L HA 0.373 4.670 4.340 -0.072 0.000 0.230 125 L C 1.610 178.577 176.870 0.163 0.000 1.087 125 L CA -0.551 54.300 54.840 0.019 0.000 0.874 125 L CB 0.757 42.815 42.059 -0.001 0.000 1.114 125 L HN -0.011 8.225 8.230 0.009 0.000 0.488 126 G N 0.220 109.066 108.800 0.076 0.000 2.609 126 G HA2 -0.335 3.637 3.960 0.021 0.000 0.235 126 G HA3 -0.335 3.643 3.960 0.031 0.000 0.235 126 G C 0.134 175.048 174.900 0.023 0.000 1.177 126 G CA 1.104 46.228 45.100 0.040 0.000 0.707 126 G HN 0.021 8.339 8.290 0.045 0.000 0.513 127 G N -0.322 108.510 108.800 0.054 0.000 3.977 127 G HA2 -0.082 3.911 3.960 0.057 0.000 0.224 127 G HA3 -0.082 3.861 3.960 -0.027 0.000 0.224 127 G C -0.951 173.946 174.900 -0.004 0.000 0.978 127 G CA -0.600 44.511 45.100 0.019 0.000 1.222 127 G HN -0.568 7.722 8.290 0.156 0.094 0.696 128 Y N -0.210 120.071 120.300 -0.031 0.000 2.620 128 Y HA -0.181 4.433 4.550 -0.076 -0.110 0.330 128 Y C 0.961 176.843 175.900 -0.029 0.000 1.186 128 Y CA 0.082 58.164 58.100 -0.029 0.000 1.467 128 Y CB -0.014 38.451 38.460 0.008 0.000 1.262 128 Y HN -0.515 8.010 8.280 0.409 0.000 0.550 129 M N 4.127 123.683 119.600 -0.073 0.000 2.802 129 M HA -0.270 4.106 4.480 -0.173 0.000 0.335 129 M C -0.499 175.539 176.300 -0.437 0.000 1.744 129 M CA 0.378 55.488 55.300 -0.317 0.000 1.363 129 M CB -1.414 30.833 32.600 -0.588 0.000 1.965 129 M HN 0.546 8.683 8.290 -0.111 0.087 0.460 130 L N 7.223 128.315 121.223 -0.219 0.000 2.485 130 L HA 0.138 4.257 4.340 -0.632 -0.158 0.279 130 L C 0.265 176.971 176.870 -0.273 0.000 1.124 130 L CA -0.464 54.138 54.840 -0.396 0.000 0.888 130 L CB 0.143 41.981 42.059 -0.368 0.000 1.217 130 L HN 0.010 8.181 8.230 -0.098 0.000 0.464 131 G N 5.733 114.431 108.800 -0.170 0.000 2.699 131 G HA2 -0.092 3.944 3.960 0.127 0.000 0.246 131 G HA3 -0.092 4.081 3.960 0.356 0.000 0.246 131 G C -1.611 173.297 174.900 0.014 0.000 1.219 131 G CA -0.283 44.880 45.100 0.104 0.000 0.866 131 G HN 0.375 8.562 8.290 -0.170 0.000 0.572 132 S N -0.737 114.996 115.700 0.055 0.000 2.645 132 S HA -0.006 4.466 4.470 0.002 0.000 0.266 132 S C 0.419 175.036 174.600 0.028 0.000 1.258 132 S CA -0.885 57.331 58.200 0.027 0.000 0.990 132 S CB 1.233 64.455 63.200 0.035 0.000 0.967 132 S HN 0.130 8.502 8.310 0.104 0.000 0.556 133 A N 0.736 123.566 122.820 0.017 0.000 2.433 133 A HA -0.135 4.250 4.320 0.013 -0.058 0.250 133 A C -0.488 177.110 177.584 0.023 0.000 1.113 133 A CA 1.325 53.372 52.037 0.018 0.000 0.794 133 A CB 0.427 19.439 19.000 0.020 0.000 1.067 133 A HN 0.207 8.366 8.150 0.014 0.000 0.510 134 M N -2.433 117.181 119.600 0.023 0.000 2.779 134 M HA 0.244 4.735 4.480 0.020 0.000 0.277 134 M C -0.551 175.764 176.300 0.025 0.000 1.284 134 M CA -0.538 54.775 55.300 0.022 0.000 0.801 134 M CB 2.825 35.437 32.600 0.020 0.000 1.712 134 M HN -0.134 8.172 8.290 0.025 0.000 0.453 135 S N -0.753 114.960 115.700 0.022 0.000 2.739 135 S HA 0.259 4.743 4.470 0.024 0.000 0.306 135 S C -0.369 174.251 174.600 0.032 0.000 1.115 135 S CA -1.203 57.010 58.200 0.023 0.000 0.985 135 S CB 1.445 64.654 63.200 0.015 0.000 1.133 135 S HN 0.198 8.520 8.310 0.020 0.000 0.541 136 R N 3.069 123.587 120.500 0.030 0.000 2.561 136 R HA 0.026 4.425 4.340 0.098 0.000 0.347 136 R C -1.586 174.762 176.300 0.080 0.000 0.916 136 R CA -0.904 55.230 56.100 0.057 0.000 1.063 136 R CB -1.064 29.225 30.300 -0.018 0.000 0.916 136 R HN 0.231 8.509 8.270 0.013 0.000 0.410 137 P HA 0.028 4.454 4.420 0.009 0.000 0.272 137 P C -0.527 176.789 177.300 0.026 0.000 1.230 137 P CA -0.671 62.447 63.100 0.029 0.000 0.788 137 P CB 0.816 32.501 31.700 -0.026 0.000 0.949 138 M N 0.985 120.548 119.600 -0.061 0.000 2.923 138 M HA 0.091 4.492 4.480 -0.130 0.000 0.311 138 M C -0.778 175.308 176.300 -0.357 0.000 1.376 138 M CA -0.453 54.755 55.300 -0.153 0.000 1.468 138 M CB -0.913 31.664 32.600 -0.039 0.000 1.151 138 M HN 0.131 8.389 8.290 -0.054 0.000 0.517 139 I N 2.247 122.536 120.570 -0.468 0.000 2.529 139 I HA -0.086 3.713 4.170 -0.620 0.000 0.284 139 I C -0.802 174.830 176.117 -0.809 0.000 1.082 139 I CA -0.542 60.320 61.300 -0.730 0.000 1.406 139 I CB 0.267 37.589 38.000 -1.130 0.000 1.405 139 I HN -0.526 7.531 8.210 -0.255 0.000 0.548 140 H N 5.644 124.441 119.070 -0.454 0.000 2.808 140 H HA 0.225 5.054 4.556 -0.121 -0.346 0.268 140 H C -0.389 174.779 175.328 -0.268 0.000 1.306 140 H CA -1.091 54.814 56.048 -0.239 0.000 1.565 140 H CB -0.634 29.057 29.762 -0.119 0.000 1.632 140 H HN 0.159 8.108 8.280 -0.552 0.000 0.525 141 F N 1.704 121.645 119.950 -0.015 0.000 2.494 141 F HA -0.184 4.304 4.527 -0.065 0.000 0.298 141 F C 1.336 177.135 175.800 -0.001 0.000 1.106 141 F CA 1.493 59.465 58.000 -0.048 0.000 1.452 141 F CB 0.145 39.081 39.000 -0.107 0.000 1.085 141 F HN -0.202 8.292 8.300 -0.006 -0.198 0.569 142 G N -3.836 105.069 108.800 0.175 0.000 2.217 142 G HA2 -0.450 3.563 3.960 0.087 0.000 0.246 142 G HA3 -0.450 3.574 3.960 0.107 0.000 0.246 142 G C -0.267 174.716 174.900 0.138 0.000 0.990 142 G CA -0.062 45.112 45.100 0.123 0.000 0.627 142 G HN 0.181 8.520 8.290 0.188 0.064 0.522 143 N N -0.159 118.643 118.700 0.170 0.000 2.538 143 N HA 0.179 5.019 4.740 0.166 0.000 0.292 143 N C -1.431 174.166 175.510 0.145 0.000 1.262 143 N CA -0.878 52.264 53.050 0.153 0.000 0.976 143 N CB 1.550 40.094 38.487 0.095 0.000 1.161 143 N HN -0.186 8.269 8.380 0.222 0.058 0.598 144 D N -1.815 118.684 120.400 0.166 0.000 2.856 144 D HA 0.158 4.886 4.640 0.147 0.000 0.283 144 D C 1.516 177.904 176.300 0.146 0.000 1.051 144 D CA 1.951 56.049 54.000 0.164 0.000 0.965 144 D CB 0.917 41.824 40.800 0.178 0.000 1.201 144 D HN 0.457 8.974 8.370 0.246 0.000 0.474 145 W N -1.150 120.212 121.300 0.104 0.000 2.425 145 W HA -0.097 4.624 4.660 0.102 0.000 0.277 145 W C 0.639 177.249 176.519 0.153 0.000 1.231 145 W CA 2.182 59.587 57.345 0.101 0.000 1.248 145 W CB -0.656 28.834 29.460 0.050 0.000 1.117 145 W HN -0.066 8.402 8.180 0.481 0.000 0.568 146 E N 1.035 120.496 120.200 -1.233 0.000 2.047 146 E HA -0.439 2.977 4.350 -1.556 0.000 0.191 146 E C 1.494 177.914 176.600 -0.300 0.000 0.987 146 E CA 3.436 59.154 56.400 -1.137 0.000 0.799 146 E CB -0.816 28.245 29.700 -1.065 0.000 0.752 146 E HN 0.292 7.995 8.360 -1.069 0.016 0.449 147 D N -0.806 119.600 120.400 0.011 0.000 2.123 147 D HA -0.229 4.643 4.640 0.387 0.000 0.196 147 D C 2.861 179.267 176.300 0.175 0.000 0.992 147 D CA 3.764 57.898 54.000 0.223 0.000 0.833 147 D CB -0.564 40.366 40.800 0.217 0.000 0.954 147 D HN 0.265 8.617 8.370 -0.029 0.000 0.455 148 R N 0.340 120.909 120.500 0.114 0.000 2.073 148 R HA -0.232 4.169 4.340 0.103 0.000 0.229 148 R C 2.056 178.455 176.300 0.165 0.000 1.120 148 R CA 3.082 59.259 56.100 0.128 0.000 0.967 148 R CB 0.177 30.566 30.300 0.148 0.000 0.862 148 R HN -0.605 7.615 8.270 0.075 0.095 0.436 149 Y N 0.204 120.498 120.300 -0.009 0.000 2.081 149 Y HA -0.414 4.181 4.550 0.074 0.000 0.280 149 Y C 2.280 178.200 175.900 0.034 0.000 1.163 149 Y CA 1.704 59.807 58.100 0.004 0.000 1.135 149 Y CB -0.465 37.907 38.460 -0.147 0.000 0.970 149 Y HN 0.023 8.281 8.280 0.144 0.109 0.498 150 Y N 0.523 120.746 120.300 -0.128 0.000 2.081 150 Y HA -0.461 3.914 4.550 -0.291 0.000 0.280 150 Y C 1.329 177.195 175.900 -0.057 0.000 1.163 150 Y CA 3.006 61.019 58.100 -0.144 0.000 1.135 150 Y CB -0.385 38.086 38.460 0.019 0.000 0.970 150 Y HN 0.411 8.762 8.280 0.118 0.000 0.498 151 R N -5.656 114.666 120.500 -0.298 0.000 2.241 151 R HA -0.298 3.645 4.340 -0.662 0.000 0.224 151 R C 1.253 177.452 176.300 -0.168 0.000 1.101 151 R CA 2.641 58.528 56.100 -0.355 0.000 0.995 151 R CB -0.180 30.027 30.300 -0.154 0.000 0.870 151 R HN -0.514 7.739 8.270 -0.029 0.000 0.463 152 E N -4.331 115.847 120.200 -0.038 0.000 2.318 152 E HA 0.026 4.408 4.350 0.054 0.000 0.193 152 E C 0.362 177.015 176.600 0.089 0.000 0.998 152 E CA 0.893 57.330 56.400 0.062 0.000 0.859 152 E CB 0.504 30.292 29.700 0.147 0.000 0.812 152 E HN -0.457 7.729 8.360 0.003 0.176 0.492 153 N N -2.496 116.138 118.700 -0.110 0.000 2.159 153 N HA 0.281 4.786 4.740 -0.392 0.000 0.217 153 N C 1.534 176.527 175.510 -0.861 0.000 1.223 153 N CA 0.190 52.988 53.050 -0.419 0.000 0.896 153 N CB 2.495 40.813 38.487 -0.281 0.000 1.064 153 N HN -0.339 7.822 8.380 -0.157 0.125 0.518 154 M N 0.586 119.866 119.600 -0.534 0.000 2.260 154 M HA -0.348 3.913 4.480 -0.364 0.000 0.261 154 M C 0.827 176.881 176.300 -0.409 0.000 1.066 154 M CA 4.613 59.653 55.300 -0.433 0.000 1.082 154 M CB -0.570 31.809 32.600 -0.368 0.000 1.388 154 M HN -0.210 7.838 8.290 -0.404 0.000 0.419 155 Y N -4.325 115.850 120.300 -0.209 0.000 2.403 155 Y HA -0.225 4.292 4.550 -0.056 0.000 0.291 155 Y C 0.794 176.635 175.900 -0.098 0.000 1.143 155 Y CA 0.801 58.835 58.100 -0.110 0.000 1.257 155 Y CB -1.233 37.182 38.460 -0.075 0.000 0.984 155 Y HN -0.406 7.620 8.280 -0.341 0.050 0.550 156 R N -3.130 116.840 120.500 -0.883 0.000 2.316 156 R HA -0.181 4.117 4.340 -0.070 0.000 0.202 156 R C -0.108 176.225 176.300 0.054 0.000 1.029 156 R CA 1.177 57.012 56.100 -0.441 0.000 1.018 156 R CB 0.377 30.279 30.300 -0.663 0.000 0.888 156 R HN -0.354 6.865 8.270 -1.510 0.145 0.471 157 Y N -2.149 118.215 120.300 0.106 0.000 2.587 157 Y HA 0.419 5.081 4.550 0.188 0.000 0.337 157 Y C -1.916 174.032 175.900 0.080 0.000 1.065 157 Y CA -4.214 53.939 58.100 0.088 0.000 1.126 157 Y CB 0.115 38.540 38.460 -0.058 0.000 1.279 157 Y HN -0.683 7.387 8.280 -0.230 0.073 0.489 158 P HA 0.053 4.567 4.420 0.157 0.000 0.274 158 P C -1.072 176.248 177.300 0.032 0.000 1.246 158 P CA -0.860 62.231 63.100 -0.015 0.000 0.795 158 P CB 1.262 32.806 31.700 -0.260 0.000 1.006 159 N N -2.698 116.028 118.700 0.042 0.000 2.376 159 N HA -0.070 4.696 4.740 0.043 0.000 0.177 159 N C -0.088 175.424 175.510 0.003 0.000 1.024 159 N CA 1.398 54.468 53.050 0.033 0.000 0.893 159 N CB 0.456 38.966 38.487 0.038 0.000 0.980 159 N HN 0.308 8.720 8.380 0.053 0.000 0.439 160 Q N -3.673 116.109 119.800 -0.030 0.000 2.456 160 Q HA 0.178 4.509 4.340 -0.015 0.000 0.283 160 Q C -1.635 174.299 176.000 -0.109 0.000 1.084 160 Q CA -1.541 54.228 55.803 -0.057 0.000 0.801 160 Q CB 3.477 32.164 28.738 -0.085 0.000 1.434 160 Q HN -0.611 7.602 8.270 -0.039 0.034 0.419 161 V N -6.847 113.020 119.914 -0.078 0.000 3.160 161 V HA 0.347 4.437 4.120 -0.050 0.000 0.310 161 V C -2.060 174.028 176.094 -0.010 0.000 1.181 161 V CA -2.274 60.018 62.300 -0.013 0.000 1.047 161 V CB 3.267 35.143 31.823 0.089 0.000 1.068 161 V HN 0.015 8.206 8.190 0.002 0.000 0.441 162 Y N -0.288 120.098 120.300 0.145 0.000 2.393 162 Y HA 0.674 5.378 4.550 -0.056 -0.188 0.341 162 Y C -0.744 175.277 175.900 0.202 0.000 0.988 162 Y CA -1.157 56.972 58.100 0.048 0.000 1.078 162 Y CB 2.536 40.917 38.460 -0.131 0.000 1.203 162 Y HN -0.485 7.981 8.280 0.309 0.000 0.453 163 Y N -3.971 116.480 120.300 0.251 0.000 2.958 163 Y HA 0.447 4.947 4.550 -0.084 0.000 0.315 163 Y C -2.563 173.334 175.900 -0.005 0.000 1.541 163 Y CA -2.394 55.714 58.100 0.014 0.000 1.087 163 Y CB 1.023 39.505 38.460 0.037 0.000 1.593 163 Y HN 0.589 8.610 8.280 -0.241 0.114 0.446 164 R N -1.301 119.180 120.500 -0.032 0.000 2.828 164 R HA 0.406 4.728 4.340 -0.029 0.000 0.264 164 R C -2.277 174.332 176.300 0.516 0.000 1.022 164 R CA -3.285 52.884 56.100 0.115 0.000 1.021 164 R CB 1.855 32.155 30.300 0.001 0.000 1.163 164 R HN 0.264 8.310 8.270 -0.373 0.000 0.494 165 P HA 0.140 4.798 4.420 0.397 0.000 0.272 165 P C 0.972 178.494 177.300 0.368 0.000 1.230 165 P CA -1.043 62.253 63.100 0.326 0.000 0.788 165 P CB 0.877 32.673 31.700 0.160 0.000 0.949 166 V N -2.240 117.830 119.914 0.260 0.000 2.913 166 V HA -0.389 3.881 4.120 0.250 0.000 0.260 166 V C 0.869 176.965 176.094 0.002 0.000 1.098 166 V CA 2.464 64.829 62.300 0.108 0.000 1.121 166 V CB -0.347 31.423 31.823 -0.089 0.000 0.714 166 V HN 0.392 8.721 8.190 0.232 0.000 0.487 167 D N -2.410 118.000 120.400 0.016 0.000 2.228 167 D HA -0.290 4.307 4.640 -0.072 0.000 0.203 167 D C 0.008 176.327 176.300 0.031 0.000 0.988 167 D CA 2.123 56.120 54.000 -0.004 0.000 0.864 167 D CB 0.078 40.896 40.800 0.030 0.000 0.928 167 D HN 0.002 8.361 8.370 0.064 0.049 0.469 168 Q N -1.160 118.695 119.800 0.093 0.000 3.255 168 Q HA 0.126 4.502 4.340 0.060 0.000 0.231 168 Q C -2.036 174.052 176.000 0.147 0.000 0.935 168 Q CA -0.616 55.240 55.803 0.087 0.000 0.714 168 Q CB 0.309 29.077 28.738 0.050 0.000 1.345 168 Q HN -0.529 7.688 8.270 0.150 0.143 0.463 169 Y N 5.587 125.878 120.300 -0.016 0.000 2.569 169 Y HA -0.005 4.546 4.550 0.000 0.000 0.278 169 Y C 0.437 176.290 175.900 -0.077 0.000 1.130 169 Y CA 1.241 59.284 58.100 -0.096 0.000 1.280 169 Y CB 2.124 40.426 38.460 -0.263 0.000 1.379 169 Y HN 0.213 8.590 8.280 0.162 0.000 0.508 170 S N -1.883 113.847 115.700 0.051 0.000 4.157 170 S HA -0.522 3.993 4.470 0.076 0.000 0.538 170 S C -0.202 174.390 174.600 -0.014 0.000 1.820 170 S CA 1.504 59.715 58.200 0.020 0.000 4.198 170 S CB -0.906 62.284 63.200 -0.017 0.000 0.638 170 S HN 0.215 8.611 8.310 0.143 0.000 0.457 171 N N 3.581 122.195 118.700 -0.144 0.000 2.513 171 N HA 0.054 4.779 4.740 -0.025 0.000 0.268 171 N C 0.308 175.654 175.510 -0.273 0.000 1.180 171 N CA 0.142 53.120 53.050 -0.120 0.000 0.948 171 N CB 0.560 38.994 38.487 -0.089 0.000 1.083 171 N HN 0.016 8.300 8.380 -0.161 0.000 0.455 172 Q N 5.961 125.740 119.800 -0.035 0.000 1.965 172 Q HA -0.335 3.892 4.340 -0.189 0.000 0.200 172 Q C 1.297 177.278 176.000 -0.031 0.000 0.981 172 Q CA 4.168 59.950 55.803 -0.034 0.000 0.834 172 Q CB 0.205 29.008 28.738 0.108 0.000 0.900 172 Q HN 0.658 8.957 8.270 0.049 0.000 0.426 173 N N -1.414 117.298 118.700 0.020 0.000 2.036 173 N HA -0.433 4.351 4.740 0.072 0.000 0.195 173 N C 1.972 177.529 175.510 0.078 0.000 1.037 173 N CA 3.914 56.998 53.050 0.056 0.000 0.855 173 N CB -1.112 37.405 38.487 0.050 0.000 1.033 173 N HN 0.348 8.744 8.380 0.028 0.000 0.423 174 N N -1.417 117.304 118.700 0.036 0.000 2.188 174 N HA -0.222 4.556 4.740 0.062 0.000 0.184 174 N C 1.829 177.386 175.510 0.079 0.000 1.018 174 N CA 3.276 56.352 53.050 0.043 0.000 0.858 174 N CB -0.311 38.174 38.487 -0.004 0.000 0.989 174 N HN 0.304 8.687 8.380 0.004 0.000 0.426 175 F N 0.968 120.806 119.950 -0.187 0.000 2.102 175 F HA -0.251 4.185 4.527 -0.153 0.000 0.298 175 F C 1.505 177.254 175.800 -0.085 0.000 1.105 175 F CA 3.108 60.973 58.000 -0.226 0.000 1.239 175 F CB 0.091 38.716 39.000 -0.625 0.000 0.991 175 F HN -0.858 7.462 8.300 0.033 0.000 0.474 176 V N 1.189 121.291 119.914 0.315 0.000 2.233 176 V HA -0.594 3.685 4.120 0.264 0.000 0.247 176 V C 1.892 178.037 176.094 0.085 0.000 1.050 176 V CA 5.014 67.436 62.300 0.203 0.000 1.010 176 V CB -0.421 31.481 31.823 0.133 0.000 0.637 176 V HN 0.478 8.810 8.190 0.237 0.000 0.444 177 H N -0.345 118.743 119.070 0.030 0.000 2.352 177 H HA -0.455 4.096 4.556 -0.007 0.000 0.299 177 H C 1.961 177.276 175.328 -0.022 0.000 1.097 177 H CA 4.398 60.444 56.048 -0.002 0.000 1.311 177 H CB 0.203 29.962 29.762 -0.005 0.000 1.377 177 H HN 0.283 8.680 8.280 0.196 0.000 0.504 178 D N -1.310 119.174 120.400 0.141 0.000 2.144 178 D HA -0.267 4.426 4.640 0.089 0.000 0.199 178 D C 2.000 178.294 176.300 -0.010 0.000 0.984 178 D CA 3.458 57.496 54.000 0.064 0.000 0.834 178 D CB 0.104 40.927 40.800 0.037 0.000 0.955 178 D HN -0.278 8.175 8.370 0.137 0.000 0.465 179 C N 0.657 119.931 119.300 -0.044 0.000 2.436 179 C HA -0.274 4.139 4.460 -0.078 0.000 0.277 179 C C 1.980 176.936 174.990 -0.057 0.000 1.241 179 C CA 2.985 61.974 59.018 -0.049 0.000 1.721 179 C CB -1.782 25.959 27.740 0.003 0.000 2.043 179 C HN -0.106 7.997 8.230 -0.034 0.106 0.472 180 V N 1.026 120.897 119.914 -0.072 0.000 2.282 180 V HA -0.560 3.492 4.120 -0.114 0.000 0.249 180 V C 2.307 178.334 176.094 -0.112 0.000 1.057 180 V CA 4.998 67.221 62.300 -0.129 0.000 1.032 180 V CB -0.871 30.809 31.823 -0.239 0.000 0.645 180 V HN 0.480 8.527 8.190 -0.059 0.107 0.447 181 N N -0.577 118.085 118.700 -0.064 0.000 2.084 181 N HA -0.249 4.473 4.740 -0.029 0.000 0.190 181 N C 2.469 177.929 175.510 -0.083 0.000 1.030 181 N CA 3.365 56.397 53.050 -0.030 0.000 0.849 181 N CB 0.052 38.568 38.487 0.048 0.000 1.012 181 N HN -0.018 8.329 8.380 -0.028 0.016 0.423 182 I N -0.290 120.193 120.570 -0.145 0.000 2.353 182 I HA -0.303 3.721 4.170 -0.243 0.000 0.248 182 I C 2.034 178.018 176.117 -0.222 0.000 1.119 182 I CA 2.894 64.032 61.300 -0.270 0.000 1.417 182 I CB -1.072 36.614 38.000 -0.524 0.000 1.078 182 I HN 0.030 8.093 8.210 -0.128 0.070 0.421 183 T N 3.082 117.572 114.554 -0.108 0.000 2.857 183 T HA -0.281 4.109 4.350 0.067 0.000 0.266 183 T C 2.347 177.025 174.700 -0.037 0.000 1.048 183 T CA 4.870 66.970 62.100 -0.001 0.000 1.139 183 T CB -0.330 68.569 68.868 0.052 0.000 0.874 183 T HN 0.375 8.557 8.240 -0.097 0.000 0.455 184 I N 2.582 123.108 120.570 -0.074 0.000 2.163 184 I HA -0.581 3.535 4.170 -0.091 0.000 0.243 184 I C 1.408 177.536 176.117 0.019 0.000 1.085 184 I CA 4.815 66.078 61.300 -0.062 0.000 1.347 184 I CB -0.328 37.616 38.000 -0.093 0.000 1.044 184 I HN 0.384 8.539 8.210 -0.091 0.000 0.408 185 K N -0.184 120.208 120.400 -0.013 0.000 1.987 185 K HA -0.577 3.756 4.320 0.021 0.000 0.216 185 K C 2.286 178.905 176.600 0.032 0.000 1.051 185 K CA 3.759 60.043 56.287 -0.005 0.000 0.942 185 K CB -0.130 32.330 32.500 -0.066 0.000 0.722 185 K HN 0.256 8.355 8.250 -0.052 0.120 0.444 186 Q N -2.817 116.982 119.800 -0.001 0.000 2.061 186 Q HA -0.303 4.044 4.340 0.012 0.000 0.204 186 Q C 3.288 179.416 176.000 0.214 0.000 0.984 186 Q CA 2.668 58.502 55.803 0.051 0.000 0.846 186 Q CB -0.453 28.285 28.738 -0.001 0.000 0.902 186 Q HN -0.073 8.043 8.270 -0.074 0.110 0.421 187 H N 0.477 119.625 119.070 0.130 0.000 2.353 187 H HA -0.074 4.632 4.556 0.250 0.000 0.300 187 H C 2.943 178.493 175.328 0.370 0.000 1.090 187 H CA 2.569 58.778 56.048 0.267 0.000 1.327 187 H CB 0.081 29.992 29.762 0.248 0.000 1.383 187 H HN 0.160 8.608 8.280 0.280 0.000 0.508 188 T N 0.258 115.057 114.554 0.408 0.000 3.194 188 T HA -0.072 4.498 4.350 0.366 0.000 0.251 188 T C 0.044 174.822 174.700 0.130 0.000 1.132 188 T CA 2.748 65.034 62.100 0.310 0.000 1.028 188 T CB -0.402 68.630 68.868 0.274 0.000 0.976 188 T HN 0.352 8.606 8.240 0.316 0.175 0.535 189 V N 0.751 120.724 119.914 0.098 0.000 3.914 189 V HA 0.230 4.368 4.120 0.029 0.000 0.187 189 V C 0.949 177.062 176.094 0.032 0.000 1.258 189 V CA 1.666 63.991 62.300 0.043 0.000 1.298 189 V CB 0.688 32.523 31.823 0.021 0.000 1.453 189 V HN -0.097 7.976 8.190 0.135 0.198 0.553 190 T N 1.902 116.483 114.554 0.044 0.000 3.155 190 T HA -0.188 4.175 4.350 0.022 0.000 0.264 190 T C 0.952 175.672 174.700 0.033 0.000 1.160 190 T CA 3.831 65.955 62.100 0.040 0.000 1.075 190 T CB -0.326 68.573 68.868 0.053 0.000 0.921 190 T HN 0.210 8.388 8.240 0.061 0.099 0.533 191 T N 1.701 116.264 114.554 0.014 0.000 3.058 191 T HA 0.159 4.486 4.350 -0.038 0.000 0.247 191 T C 1.378 176.035 174.700 -0.071 0.000 0.987 191 T CA 2.931 65.002 62.100 -0.048 0.000 1.062 191 T CB 0.586 69.380 68.868 -0.123 0.000 1.048 191 T HN -0.586 7.604 8.240 0.041 0.075 0.468 192 T N 4.287 118.805 114.554 -0.059 0.000 2.915 192 T HA -0.312 4.141 4.350 -0.113 -0.171 0.269 192 T C 1.660 176.336 174.700 -0.041 0.000 1.071 192 T CA 4.578 66.637 62.100 -0.069 0.000 1.132 192 T CB -0.161 68.685 68.868 -0.037 0.000 0.878 192 T HN -0.296 7.869 8.240 -0.019 0.064 0.479 193 T N 1.516 116.056 114.554 -0.023 0.000 2.803 193 T HA -0.241 4.101 4.350 -0.014 0.000 0.269 193 T C 0.799 175.486 174.700 -0.021 0.000 1.052 193 T CA 2.872 64.962 62.100 -0.016 0.000 1.136 193 T CB 0.056 68.920 68.868 -0.006 0.000 0.864 193 T HN 0.216 8.318 8.240 -0.015 0.129 0.467 194 K N -0.766 119.617 120.400 -0.029 0.000 2.108 194 K HA 0.041 4.349 4.320 -0.020 0.000 0.204 194 K C 0.550 177.127 176.600 -0.038 0.000 1.036 194 K CA 0.417 56.687 56.287 -0.028 0.000 0.965 194 K CB 1.452 33.936 32.500 -0.026 0.000 0.804 194 K HN -0.385 7.686 8.250 -0.036 0.158 0.454 195 G N -1.573 107.193 108.800 -0.058 0.000 4.047 195 G HA2 -0.055 3.866 3.960 -0.065 0.000 0.230 195 G HA3 -0.055 3.873 3.960 -0.054 0.000 0.230 195 G C -2.001 172.835 174.900 -0.107 0.000 3.044 195 G CA 0.136 45.195 45.100 -0.068 0.000 0.881 195 G HN -0.390 7.859 8.290 -0.069 0.000 0.377 196 E N 0.716 120.822 120.200 -0.157 0.000 2.235 196 E HA 0.233 4.438 4.350 -0.241 0.000 0.252 196 E C -2.149 174.168 176.600 -0.471 0.000 0.886 196 E CA -1.461 54.780 56.400 -0.264 0.000 0.767 196 E CB 1.763 31.326 29.700 -0.228 0.000 1.205 196 E HN -0.572 7.627 8.360 -0.137 0.078 0.421 197 N N 4.498 122.845 118.700 -0.588 0.000 3.229 197 N HA 0.184 4.223 4.740 -1.169 0.000 0.315 197 N C -1.621 173.352 175.510 -0.896 0.000 1.520 197 N CA -0.567 52.011 53.050 -0.786 0.000 0.769 197 N CB 2.685 41.005 38.487 -0.278 0.000 1.766 197 N HN 0.221 8.349 8.380 -0.421 0.000 0.618 198 F N -2.917 117.075 119.950 0.071 0.000 3.117 198 F HA 0.516 5.114 4.527 0.118 0.000 0.345 198 F C -0.823 175.032 175.800 0.092 0.000 1.278 198 F CA -0.618 57.443 58.000 0.102 0.000 1.035 198 F CB 2.220 41.292 39.000 0.120 0.000 1.531 198 F HN -0.125 8.140 8.300 -0.059 0.000 0.515 199 T N -3.350 111.401 114.554 0.328 0.000 2.887 199 T HA 0.319 4.769 4.350 0.166 0.000 0.292 199 T C -0.108 174.697 174.700 0.175 0.000 1.087 199 T CA -2.287 59.939 62.100 0.210 0.000 1.009 199 T CB 2.966 71.957 68.868 0.204 0.000 1.203 199 T HN -0.346 8.130 8.240 0.394 0.000 0.518 200 E N 1.112 121.387 120.200 0.125 0.000 2.130 200 E HA -0.394 4.001 4.350 0.074 0.000 0.196 200 E C 1.583 178.233 176.600 0.083 0.000 0.998 200 E CA 4.034 60.487 56.400 0.089 0.000 0.806 200 E CB -0.132 29.612 29.700 0.073 0.000 0.738 200 E HN 0.677 9.104 8.360 0.113 0.000 0.459 201 T N 0.725 115.359 114.554 0.134 0.000 2.674 201 T HA -0.332 4.080 4.350 0.103 0.000 0.265 201 T C 1.695 176.452 174.700 0.095 0.000 1.039 201 T CA 4.477 66.673 62.100 0.161 0.000 1.150 201 T CB -0.399 68.661 68.868 0.321 0.000 0.864 201 T HN -0.146 8.175 8.240 0.156 0.012 0.427 202 D N 2.505 122.999 120.400 0.157 0.000 2.144 202 D HA -0.215 4.432 4.640 0.011 0.000 0.199 202 D C 2.507 178.708 176.300 -0.166 0.000 0.984 202 D CA 4.175 58.220 54.000 0.075 0.000 0.834 202 D CB -0.073 40.913 40.800 0.309 0.000 0.955 202 D HN -0.342 8.174 8.370 0.243 0.000 0.465 203 V N -0.123 119.736 119.914 -0.093 0.000 2.295 203 V HA -0.549 3.378 4.120 -0.322 0.000 0.246 203 V C 1.445 177.428 176.094 -0.186 0.000 1.049 203 V CA 5.121 67.319 62.300 -0.171 0.000 1.024 203 V CB -0.141 31.663 31.823 -0.031 0.000 0.648 203 V HN 0.447 8.546 8.190 0.040 0.115 0.447 204 K N -0.264 120.068 120.400 -0.112 0.000 2.148 204 K HA -0.252 4.017 4.320 -0.085 0.000 0.204 204 K C 2.505 179.042 176.600 -0.106 0.000 1.050 204 K CA 3.114 59.347 56.287 -0.090 0.000 0.942 204 K CB -0.481 31.994 32.500 -0.041 0.000 0.724 204 K HN 0.150 8.258 8.250 -0.063 0.105 0.446 205 M N -0.746 118.737 119.600 -0.196 0.000 2.175 205 M HA -0.300 4.282 4.480 0.170 0.000 0.264 205 M C 2.389 178.493 176.300 -0.328 0.000 1.063 205 M CA 3.122 58.329 55.300 -0.155 0.000 1.119 205 M CB -0.307 32.113 32.600 -0.299 0.000 1.377 205 M HN -0.407 7.656 8.290 -0.218 0.096 0.415 206 M N 0.423 119.651 119.600 -0.620 0.000 2.065 206 M HA -0.589 3.369 4.480 -0.869 0.000 0.259 206 M C 2.097 178.158 176.300 -0.398 0.000 1.069 206 M CA 4.961 59.837 55.300 -0.707 0.000 1.110 206 M CB -0.323 31.799 32.600 -0.796 0.000 1.328 206 M HN 0.625 8.375 8.290 -0.605 0.176 0.405 207 E N -1.172 118.860 120.200 -0.280 0.000 2.147 207 E HA -0.451 3.765 4.350 -0.223 0.000 0.199 207 E C 2.732 179.212 176.600 -0.201 0.000 1.005 207 E CA 3.277 59.550 56.400 -0.211 0.000 0.810 207 E CB -0.406 29.203 29.700 -0.152 0.000 0.736 207 E HN 0.107 8.306 8.360 -0.269 0.000 0.460 208 R N -1.075 119.312 120.500 -0.189 0.000 2.062 208 R HA -0.245 3.959 4.340 -0.227 0.000 0.231 208 R C 2.373 178.494 176.300 -0.298 0.000 1.136 208 R CA 2.878 58.824 56.100 -0.257 0.000 0.948 208 R CB -0.298 29.785 30.300 -0.361 0.000 0.845 208 R HN -0.704 7.353 8.270 -0.153 0.121 0.430 209 V N 0.168 119.890 119.914 -0.320 0.000 2.307 209 V HA -0.345 3.609 4.120 -0.277 0.000 0.245 209 V C 1.377 177.353 176.094 -0.195 0.000 1.045 209 V CA 3.691 65.828 62.300 -0.271 0.000 1.024 209 V CB -0.258 31.416 31.823 -0.248 0.000 0.651 209 V HN -0.248 7.673 8.190 -0.336 0.068 0.449 210 V N -0.623 119.165 119.914 -0.210 0.000 2.343 210 V HA -0.506 3.534 4.120 -0.134 0.000 0.247 210 V C 1.586 177.609 176.094 -0.118 0.000 1.051 210 V CA 5.161 67.365 62.300 -0.160 0.000 1.036 210 V CB -0.667 31.047 31.823 -0.182 0.000 0.654 210 V HN 0.655 8.575 8.190 -0.262 0.113 0.451 211 E N 0.153 120.269 120.200 -0.140 0.000 2.017 211 E HA -0.508 3.797 4.350 -0.076 0.000 0.193 211 E C 2.133 178.683 176.600 -0.084 0.000 0.997 211 E CA 3.560 59.896 56.400 -0.106 0.000 0.804 211 E CB -0.237 29.386 29.700 -0.128 0.000 0.757 211 E HN -0.680 7.575 8.360 -0.175 0.000 0.448 212 Q N -1.748 117.981 119.800 -0.118 0.000 2.096 212 Q HA -0.326 3.966 4.340 -0.081 0.000 0.204 212 Q C 2.891 178.850 176.000 -0.067 0.000 0.982 212 Q CA 3.161 58.904 55.803 -0.100 0.000 0.850 212 Q CB -0.042 28.609 28.738 -0.145 0.000 0.901 212 Q HN -0.059 8.115 8.270 -0.161 0.000 0.422 213 M N 0.486 120.046 119.600 -0.067 0.000 2.086 213 M HA -0.314 4.144 4.480 -0.036 0.000 0.261 213 M C 2.570 178.845 176.300 -0.041 0.000 1.067 213 M CA 4.636 59.910 55.300 -0.044 0.000 1.116 213 M CB 0.035 32.612 32.600 -0.039 0.000 1.348 213 M HN 0.415 8.652 8.290 -0.089 0.000 0.407 214 C N 0.700 119.983 119.300 -0.028 0.000 2.413 214 C HA -0.387 4.039 4.460 -0.057 0.000 0.276 214 C C 2.053 177.053 174.990 0.017 0.000 1.236 214 C CA 3.798 62.812 59.018 -0.008 0.000 1.735 214 C CB -2.008 25.762 27.740 0.050 0.000 2.031 214 C HN 0.279 8.379 8.230 -0.035 0.110 0.474 215 V N 0.865 120.804 119.914 0.041 0.000 2.233 215 V HA -0.506 3.719 4.120 0.176 0.000 0.247 215 V C 2.429 178.549 176.094 0.043 0.000 1.050 215 V CA 5.098 67.449 62.300 0.085 0.000 1.010 215 V CB -0.789 31.060 31.823 0.043 0.000 0.637 215 V HN 0.759 8.844 8.190 0.010 0.110 0.444 216 T N 1.860 116.405 114.554 -0.015 0.000 2.699 216 T HA -0.443 3.881 4.350 -0.044 0.000 0.268 216 T C 2.232 176.895 174.700 -0.061 0.000 1.036 216 T CA 5.061 67.137 62.100 -0.039 0.000 1.147 216 T CB -0.432 68.414 68.868 -0.037 0.000 0.862 216 T HN 0.261 8.379 8.240 -0.022 0.109 0.446 217 Q N 0.598 120.334 119.800 -0.106 0.000 2.084 217 Q HA -0.304 3.982 4.340 -0.091 0.000 0.202 217 Q C 2.074 177.979 176.000 -0.160 0.000 0.978 217 Q CA 2.933 58.619 55.803 -0.194 0.000 0.844 217 Q CB -0.523 27.918 28.738 -0.495 0.000 0.898 217 Q HN 0.099 8.305 8.270 -0.107 0.000 0.426 218 Y N 1.667 121.807 120.300 -0.266 0.000 2.097 218 Y HA -0.418 4.017 4.550 -0.191 0.000 0.282 218 Y C 2.327 178.119 175.900 -0.180 0.000 1.152 218 Y CA 2.937 60.910 58.100 -0.212 0.000 1.136 218 Y CB -0.366 37.970 38.460 -0.207 0.000 0.975 218 Y HN 0.033 8.303 8.280 -0.017 0.000 0.498 219 Q N -0.765 118.870 119.800 -0.275 0.000 2.084 219 Q HA -0.347 3.610 4.340 -0.639 0.000 0.202 219 Q C 2.646 178.509 176.000 -0.228 0.000 0.978 219 Q CA 3.344 58.928 55.803 -0.366 0.000 0.844 219 Q CB -0.250 28.373 28.738 -0.191 0.000 0.898 219 Q HN 0.402 8.632 8.270 -0.067 0.000 0.426 220 K N 0.127 120.451 120.400 -0.127 0.000 2.001 220 K HA -0.349 3.937 4.320 -0.058 0.000 0.214 220 K C 2.799 179.364 176.600 -0.058 0.000 1.050 220 K CA 3.914 60.161 56.287 -0.066 0.000 0.934 220 K CB -0.137 32.346 32.500 -0.027 0.000 0.718 220 K HN 0.453 8.528 8.250 -0.109 0.110 0.443 221 E N -1.687 118.483 120.200 -0.049 0.000 2.107 221 E HA -0.253 4.111 4.350 0.023 0.000 0.191 221 E C 2.825 179.382 176.600 -0.072 0.000 0.982 221 E CA 2.912 59.309 56.400 -0.006 0.000 0.809 221 E CB 0.075 29.825 29.700 0.083 0.000 0.756 221 E HN -0.417 7.913 8.360 -0.049 0.000 0.459 222 S N 0.058 115.626 115.700 -0.220 0.000 2.387 222 S HA -0.290 3.992 4.470 -0.312 0.000 0.226 222 S C 1.832 176.387 174.600 -0.074 0.000 1.026 222 S CA 3.821 61.837 58.200 -0.308 0.000 0.972 222 S CB -0.085 62.703 63.200 -0.685 0.000 0.814 222 S HN 0.488 8.510 8.310 -0.299 0.108 0.477 223 Q N 2.914 122.685 119.800 -0.050 0.000 2.124 223 Q HA -0.317 4.134 4.340 0.184 0.000 0.202 223 Q C 1.869 177.896 176.000 0.045 0.000 0.977 223 Q CA 3.173 59.005 55.803 0.048 0.000 0.850 223 Q CB -0.178 28.542 28.738 -0.030 0.000 0.901 223 Q HN 0.373 8.423 8.270 -0.171 0.118 0.429 224 A N -0.877 121.950 122.820 0.011 0.000 1.908 224 A HA -0.327 3.999 4.320 0.010 0.000 0.218 224 A C 1.592 179.194 177.584 0.030 0.000 1.181 224 A CA 2.869 54.918 52.037 0.019 0.000 0.627 224 A CB -1.059 17.954 19.000 0.022 0.000 0.818 224 A HN -0.323 7.730 8.150 -0.016 0.087 0.445 225 Y N -0.583 119.630 120.300 -0.145 0.000 2.089 225 Y HA -0.479 3.975 4.550 -0.159 0.000 0.282 225 Y C 2.567 178.350 175.900 -0.195 0.000 1.139 225 Y CA 4.164 62.128 58.100 -0.227 0.000 1.123 225 Y CB 0.227 38.453 38.460 -0.390 0.000 0.980 225 Y HN -0.747 7.505 8.280 0.084 0.078 0.493 226 Y N -3.562 116.801 120.300 0.104 0.000 2.352 226 Y HA -0.372 4.195 4.550 0.029 0.000 0.292 226 Y C 1.729 177.605 175.900 -0.040 0.000 1.136 226 Y CA 2.970 61.082 58.100 0.019 0.000 1.227 226 Y CB -0.611 37.844 38.460 -0.007 0.000 0.991 226 Y HN 0.407 8.595 8.280 0.025 0.107 0.545 227 D N -1.700 118.757 120.400 0.095 0.000 2.305 227 D HA -0.004 4.653 4.640 0.029 0.000 0.206 227 D C 1.728 178.017 176.300 -0.018 0.000 0.974 227 D CA 1.300 55.316 54.000 0.028 0.000 0.871 227 D CB 0.497 41.306 40.800 0.016 0.000 0.947 227 D HN 0.277 8.570 8.370 0.094 0.133 0.516 228 G N -0.656 108.110 108.800 -0.057 0.000 3.353 228 G HA2 0.008 3.926 3.960 -0.070 0.000 0.247 228 G HA3 0.008 3.953 3.960 -0.140 -0.069 0.247 228 G C -0.566 174.255 174.900 -0.132 0.000 1.025 228 G CA 0.084 45.122 45.100 -0.102 0.000 1.863 228 G HN -0.493 7.601 8.290 -0.053 0.165 0.635 229 R N -4.388 116.062 120.500 -0.084 0.000 2.534 229 R HA 0.205 4.494 4.340 -0.085 0.000 0.438 229 R C -0.059 176.215 176.300 -0.044 0.000 0.913 229 R CA -1.291 54.765 56.100 -0.073 0.000 1.130 229 R CB -0.301 29.956 30.300 -0.071 0.000 1.611 229 R HN -0.040 8.075 8.270 -0.057 0.122 0.571 230 R N 1.299 121.777 120.500 -0.037 0.000 3.026 230 R HA 0.283 4.609 4.340 -0.024 0.000 0.317 230 R C -0.442 175.842 176.300 -0.026 0.000 1.278 230 R CA -0.446 55.639 56.100 -0.026 0.000 1.407 230 R CB 0.085 30.373 30.300 -0.020 0.000 1.368 230 R HN 0.088 8.332 8.270 -0.043 0.000 0.612 231 S N 0.940 116.622 115.700 -0.029 0.000 4.117 231 S HA 0.076 4.533 4.470 -0.022 0.000 0.191 231 S C -0.645 173.943 174.600 -0.020 0.000 1.308 231 S CA 0.354 58.540 58.200 -0.024 0.000 0.906 231 S CB -0.775 62.409 63.200 -0.026 0.000 1.565 231 S HN -0.078 8.160 8.310 -0.033 0.052 0.439 232 S N 0.000 115.690 115.700 -0.017 0.000 2.498 232 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 232 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 232 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 232 S HN 0.000 8.240 8.310 -0.018 0.060 0.517