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 2alj_1_A DATA FIRST_RESID 115 DATA SEQUENCE GSEWRRIAYV YDRQTFFPLL ENGRLLKQEG TKTAPSDAPV LVGWKDGDAI DATA SEQUENCE AEMTGQLAEL PAAVLGAMSE IHYKPTREYE DRVIVYMNDG YEVSATIRQF DATA SEQUENCE ADKLSHYPAI AAALDRNVK 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 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 115 G C 0.000 174.831 174.900 -0.115 0.000 0.946 115 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 116 S N 1.862 117.491 115.700 -0.118 0.000 2.568 116 S HA 0.226 4.569 4.470 -0.213 0.000 0.302 116 S C -0.068 174.414 174.600 -0.197 0.000 1.082 116 S CA -0.192 57.908 58.200 -0.166 0.000 1.009 116 S CB 1.787 64.916 63.200 -0.119 0.000 1.069 116 S HN -0.082 8.176 8.310 -0.086 0.000 0.500 117 E N 0.146 120.166 120.200 -0.301 0.000 8.367 117 E HA -0.218 3.881 4.350 -0.419 0.000 0.467 117 E C -1.210 175.211 176.600 -0.299 0.000 0.968 117 E CA 0.444 56.659 56.400 -0.308 0.000 1.684 117 E CB 0.458 30.084 29.700 -0.124 0.000 0.997 117 E HN 0.201 8.357 8.360 -0.340 0.000 0.275 118 W N -0.948 120.334 121.300 -0.031 0.000 2.086 118 W HA -0.079 4.563 4.660 -0.030 0.000 0.355 118 W C -0.281 176.215 176.519 -0.038 0.000 1.313 118 W CA -0.746 56.578 57.345 -0.036 0.000 1.358 118 W CB 0.574 30.006 29.460 -0.047 0.000 1.166 118 W HN -0.021 8.086 8.180 -0.121 0.000 0.630 119 R N 1.266 121.925 120.500 0.266 0.000 2.346 119 R HA 0.108 4.505 4.340 0.094 0.000 0.311 119 R C -0.481 175.854 176.300 0.059 0.000 0.983 119 R CA -1.036 55.137 56.100 0.123 0.000 0.880 119 R CB 2.011 32.372 30.300 0.103 0.000 1.100 119 R HN 0.216 8.703 8.270 0.362 0.000 0.453 120 R N 5.504 126.007 120.500 0.006 0.000 2.345 120 R HA -0.157 4.199 4.340 -0.143 -0.101 0.331 120 R C 0.390 176.657 176.300 -0.055 0.000 1.067 120 R CA 1.203 57.239 56.100 -0.106 0.000 0.962 120 R CB -0.692 29.471 30.300 -0.228 0.000 0.987 120 R HN 0.506 8.792 8.270 0.027 0.000 0.451 121 I N -1.228 119.296 120.570 -0.077 0.000 3.860 121 I HA 0.154 4.339 4.170 0.026 0.000 0.319 121 I C -1.751 174.358 176.117 -0.013 0.000 1.279 121 I CA -0.789 60.495 61.300 -0.027 0.000 1.220 121 I CB 0.047 38.014 38.000 -0.055 0.000 1.027 121 I HN 0.058 8.198 8.210 -0.117 0.000 0.428 122 A N -2.777 119.994 122.820 -0.082 0.000 2.557 122 A HA 0.323 4.860 4.320 0.192 -0.102 0.292 122 A C -2.732 174.802 177.584 -0.084 0.000 1.139 122 A CA -0.462 51.584 52.037 0.015 0.000 0.665 122 A CB 2.938 21.880 19.000 -0.097 0.000 1.285 122 A HN -0.626 7.351 8.150 -0.206 0.049 0.433 123 Y N -3.828 116.487 120.300 0.024 0.000 2.396 123 Y HA 0.581 5.375 4.550 0.109 -0.179 0.332 123 Y C -0.837 175.144 175.900 0.135 0.000 1.034 123 Y CA -0.887 57.278 58.100 0.108 0.000 1.057 123 Y CB 3.765 42.320 38.460 0.158 0.000 1.220 123 Y HN -0.057 8.385 8.280 0.269 0.000 0.440 124 V N 3.459 123.519 119.914 0.244 0.000 2.406 124 V HA 0.074 4.474 4.120 0.169 -0.179 0.272 124 V C -1.246 174.934 176.094 0.143 0.000 1.043 124 V CA -0.309 62.107 62.300 0.193 0.000 0.915 124 V CB 0.833 32.757 31.823 0.168 0.000 0.988 124 V HN 1.035 9.273 8.190 0.227 0.088 0.466 125 Y N 10.360 130.618 120.300 -0.071 0.000 2.600 125 Y HA 0.345 4.657 4.550 -0.729 -0.199 0.351 125 Y C -1.717 173.982 175.900 -0.334 0.000 1.042 125 Y CA -1.004 56.850 58.100 -0.409 0.000 1.333 125 Y CB -0.383 37.844 38.460 -0.388 0.000 1.172 125 Y HN 0.163 8.492 8.280 0.267 0.111 0.517 126 D N 5.255 125.242 120.400 -0.689 0.000 2.602 126 D HA 0.222 4.592 4.640 -0.450 0.000 0.236 126 D C -0.939 175.041 176.300 -0.533 0.000 1.209 126 D CA -0.672 53.062 54.000 -0.444 0.000 0.831 126 D CB 2.915 43.746 40.800 0.052 0.000 1.478 126 D HN 0.277 8.069 8.370 -0.963 0.000 0.438 127 R N 0.009 120.359 120.500 -0.250 0.000 3.641 127 R HA -0.381 3.904 4.340 -0.092 0.000 0.286 127 R C -0.748 175.383 176.300 -0.280 0.000 1.153 127 R CA 1.503 57.526 56.100 -0.130 0.000 0.775 127 R CB -1.314 29.105 30.300 0.199 0.000 1.215 127 R HN 0.550 8.699 8.270 -0.201 0.000 0.474 128 Q N -6.594 112.908 119.800 -0.497 0.000 2.494 128 Q HA -0.344 3.609 4.340 -0.644 0.000 0.272 128 Q C -2.190 173.548 176.000 -0.437 0.000 1.145 128 Q CA 1.368 56.887 55.803 -0.473 0.000 0.943 128 Q CB -0.778 27.834 28.738 -0.210 0.000 1.338 128 Q HN 0.457 8.339 8.270 -0.606 0.024 0.492 129 T N -3.041 111.080 114.554 -0.721 0.000 2.821 129 T HA 0.254 4.481 4.350 -0.204 0.000 0.306 129 T C -2.381 171.858 174.700 -0.769 0.000 1.313 129 T CA -0.655 61.121 62.100 -0.539 0.000 1.012 129 T CB 3.324 71.957 68.868 -0.391 0.000 1.298 129 T HN -0.589 6.927 8.240 -1.000 0.124 0.502 130 F N 1.765 121.635 119.950 -0.133 0.000 2.309 130 F HA 0.274 4.969 4.527 0.044 -0.142 0.366 130 F C 0.226 176.093 175.800 0.112 0.000 1.104 130 F CA -1.002 57.013 58.000 0.026 0.000 1.179 130 F CB -0.098 38.967 39.000 0.110 0.000 1.437 130 F HN 0.828 9.146 8.300 0.226 0.117 0.528 131 F N 4.620 124.728 119.950 0.264 0.000 2.543 131 F HA 0.173 4.785 4.527 0.142 0.000 0.375 131 F C -1.685 174.170 175.800 0.091 0.000 1.075 131 F CA -2.963 55.126 58.000 0.148 0.000 1.225 131 F CB -0.205 38.823 39.000 0.046 0.000 1.099 131 F HN 0.737 8.813 8.300 -0.373 0.000 0.561 132 P HA 0.001 3.738 4.420 -1.139 0.000 0.276 132 P C -1.544 175.585 177.300 -0.285 0.000 1.264 132 P CA -0.258 62.617 63.100 -0.374 0.000 0.769 132 P CB -0.231 31.349 31.700 -0.201 0.000 0.840 133 L N 6.751 127.737 121.223 -0.396 0.000 2.264 133 L HA 0.310 4.695 4.340 -0.164 -0.143 0.289 133 L C -1.118 175.613 176.870 -0.231 0.000 1.044 133 L CA -1.607 53.090 54.840 -0.238 0.000 0.807 133 L CB 1.979 43.912 42.059 -0.210 0.000 1.192 133 L HN 0.719 8.454 8.230 -0.643 0.109 0.425 134 L N 4.258 125.392 121.223 -0.150 0.000 2.475 134 L HA -0.105 4.316 4.340 -0.058 -0.116 0.250 134 L C 1.522 178.296 176.870 -0.160 0.000 1.224 134 L CA 0.340 55.126 54.840 -0.091 0.000 0.821 134 L CB 0.112 42.179 42.059 0.013 0.000 1.141 134 L HN -0.148 7.899 8.230 -0.128 0.106 0.494 135 E N -0.650 119.468 120.200 -0.137 0.000 2.204 135 E HA -0.438 3.813 4.350 -0.164 0.000 0.195 135 E C 0.196 176.574 176.600 -0.371 0.000 0.990 135 E CA 3.062 59.338 56.400 -0.206 0.000 0.821 135 E CB -0.485 29.142 29.700 -0.122 0.000 0.750 135 E HN 0.141 8.493 8.360 -0.012 0.000 0.477 136 N N -4.532 113.818 118.700 -0.584 0.000 2.370 136 N HA -0.118 4.300 4.740 -0.538 0.000 0.198 136 N C 0.310 175.596 175.510 -0.372 0.000 1.156 136 N CA -0.807 51.869 53.050 -0.622 0.000 0.839 136 N CB -1.101 36.762 38.487 -1.040 0.000 0.989 136 N HN -0.280 7.697 8.380 -0.628 0.026 0.468 137 G N 0.084 108.706 108.800 -0.296 0.000 2.143 137 G HA2 -0.426 3.390 3.960 -0.239 0.000 0.248 137 G HA3 -0.426 3.398 3.960 -0.226 0.000 0.248 137 G C -0.587 174.204 174.900 -0.182 0.000 0.991 137 G CA 0.525 45.485 45.100 -0.234 0.000 0.689 137 G HN 0.005 7.911 8.290 -0.296 0.206 0.522 138 R N 0.971 121.370 120.500 -0.167 0.000 2.351 138 R HA -0.008 4.277 4.340 -0.091 0.000 0.321 138 R C -0.593 175.656 176.300 -0.086 0.000 1.182 138 R CA -1.794 54.249 56.100 -0.095 0.000 1.011 138 R CB -0.689 29.600 30.300 -0.018 0.000 1.048 138 R HN -0.679 7.601 8.270 -0.208 -0.134 0.490 139 L N 6.750 127.917 121.223 -0.094 0.000 2.456 139 L HA -0.080 4.212 4.340 -0.080 0.000 0.277 139 L C -0.660 176.148 176.870 -0.104 0.000 1.124 139 L CA -0.081 54.706 54.840 -0.088 0.000 0.880 139 L CB 0.497 42.509 42.059 -0.079 0.000 1.192 139 L HN 0.092 8.263 8.230 -0.097 0.000 0.463 140 L N 7.843 129.020 121.223 -0.076 0.000 2.423 140 L HA 0.037 4.319 4.340 -0.097 0.000 0.249 140 L C 0.212 176.983 176.870 -0.166 0.000 1.276 140 L CA -0.581 54.210 54.840 -0.082 0.000 1.199 140 L CB -1.944 40.103 42.059 -0.020 0.000 1.407 140 L HN 0.565 8.764 8.230 -0.052 0.000 0.410 141 K N 0.724 120.860 120.400 -0.440 0.000 2.281 141 K HA -0.373 2.585 4.320 -2.268 0.000 0.203 141 K C 1.728 177.955 176.600 -0.621 0.000 1.046 141 K CA 3.521 59.118 56.287 -1.149 0.000 0.938 141 K CB -0.128 31.758 32.500 -1.023 0.000 0.737 141 K HN -0.469 7.525 8.250 -0.348 0.048 0.458 142 Q N -2.381 117.276 119.800 -0.238 0.000 2.398 142 Q HA -0.086 4.213 4.340 -0.069 0.000 0.204 142 Q C 0.664 176.686 176.000 0.036 0.000 0.932 142 Q CA 1.904 57.662 55.803 -0.075 0.000 0.916 142 Q CB -0.013 28.689 28.738 -0.061 0.000 1.024 142 Q HN -0.046 8.046 8.270 -0.213 0.050 0.504 143 E N -1.451 118.791 120.200 0.070 0.000 2.411 143 E HA 0.212 4.628 4.350 0.111 0.000 0.204 143 E C -0.063 176.684 176.600 0.245 0.000 1.059 143 E CA -1.553 54.924 56.400 0.129 0.000 1.112 143 E CB -0.614 29.139 29.700 0.088 0.000 1.168 143 E HN -0.427 7.779 8.360 0.022 0.167 0.445 144 G N -1.459 107.575 108.800 0.390 0.000 2.664 144 G HA2 -0.031 4.396 3.960 0.515 0.000 0.242 144 G HA3 -0.031 4.279 3.960 0.584 0.000 0.242 144 G C -1.169 173.899 174.900 0.280 0.000 1.225 144 G CA 0.025 45.409 45.100 0.474 0.000 0.849 144 G HN -0.607 7.819 8.290 0.368 0.085 0.581 145 T N -1.857 112.858 114.554 0.268 0.000 2.903 145 T HA 0.169 4.624 4.350 0.175 0.000 0.299 145 T C -0.772 174.093 174.700 0.275 0.000 1.093 145 T CA -2.413 59.822 62.100 0.224 0.000 1.002 145 T CB 1.086 70.069 68.868 0.191 0.000 1.127 145 T HN -0.425 7.944 8.240 0.297 0.050 0.488 146 K N 5.590 126.110 120.400 0.199 0.000 3.192 146 K HA 0.156 4.666 4.320 0.317 0.000 0.269 146 K C -0.685 176.033 176.600 0.198 0.000 1.270 146 K CA -0.680 55.746 56.287 0.231 0.000 1.249 146 K CB -2.232 30.347 32.500 0.131 0.000 1.528 146 K HN 0.407 8.741 8.250 0.140 0.000 0.360 147 T N -2.760 111.885 114.554 0.152 0.000 2.907 147 T HA -0.031 4.170 4.350 -0.247 0.000 0.344 147 T C -2.515 171.544 174.700 -1.069 0.000 1.675 147 T CA -0.774 61.145 62.100 -0.302 0.000 1.076 147 T CB 0.888 69.641 68.868 -0.192 0.000 1.483 147 T HN -0.588 7.779 8.240 0.366 0.092 0.487 148 A N 3.022 125.056 122.820 -1.311 0.000 2.274 148 A HA 0.353 3.566 4.320 -1.845 0.000 0.309 148 A C -1.730 175.423 177.584 -0.720 0.000 1.226 148 A CA -2.434 48.767 52.037 -1.393 0.000 0.853 148 A CB 0.222 18.542 19.000 -1.133 0.000 1.146 148 A HN 0.166 7.793 8.150 -0.871 0.000 0.518 149 P HA 0.173 4.342 4.420 -0.419 0.000 0.286 149 P C -0.545 176.560 177.300 -0.326 0.000 1.321 149 P CA -0.308 62.465 63.100 -0.544 0.000 0.790 149 P CB 0.850 32.012 31.700 -0.897 0.000 0.897 150 S N 3.578 119.147 115.700 -0.219 0.000 2.547 150 S HA -0.317 4.082 4.470 -0.118 0.000 0.235 150 S C 0.330 174.888 174.600 -0.070 0.000 0.980 150 S CA 1.011 59.137 58.200 -0.124 0.000 0.941 150 S CB 0.092 63.234 63.200 -0.097 0.000 0.763 150 S HN 0.425 8.601 8.310 -0.223 0.000 0.532 151 D N -1.309 119.047 120.400 -0.073 0.000 2.277 151 D HA -0.050 4.588 4.640 -0.004 0.000 0.208 151 D C -0.881 175.435 176.300 0.027 0.000 0.962 151 D CA 1.974 55.966 54.000 -0.013 0.000 0.865 151 D CB 0.269 41.068 40.800 -0.001 0.000 0.939 151 D HN -0.086 8.137 8.370 -0.124 0.073 0.510 152 A N -3.494 119.342 122.820 0.026 0.000 2.532 152 A HA 0.843 5.431 4.320 0.085 -0.217 0.290 152 A C -3.108 174.525 177.584 0.082 0.000 1.143 152 A CA -3.094 48.999 52.037 0.095 0.000 0.728 152 A CB 1.448 20.577 19.000 0.215 0.000 1.317 152 A HN -0.622 7.365 8.150 -0.044 0.137 0.414 153 P HA 0.080 4.557 4.420 0.094 0.000 0.274 153 P C -2.302 175.083 177.300 0.142 0.000 1.237 153 P CA -0.682 62.484 63.100 0.111 0.000 0.793 153 P CB 1.257 33.030 31.700 0.121 0.000 0.977 154 V N 0.613 120.617 119.914 0.151 0.000 2.350 154 V HA 0.280 4.760 4.120 0.256 -0.206 0.285 154 V C 0.056 176.291 176.094 0.235 0.000 1.014 154 V CA -0.747 61.682 62.300 0.215 0.000 0.831 154 V CB 1.636 33.593 31.823 0.224 0.000 1.000 154 V HN 0.195 8.468 8.190 0.139 0.000 0.433 155 L N 9.839 131.159 121.223 0.160 0.000 2.536 155 L HA 0.090 4.792 4.340 0.295 -0.185 0.282 155 L C -0.658 176.443 176.870 0.386 0.000 1.147 155 L CA 0.318 55.243 54.840 0.143 0.000 0.936 155 L CB -0.771 41.036 42.059 -0.420 0.000 1.279 155 L HN 0.597 8.802 8.230 0.117 0.095 0.461 156 V N 3.770 123.981 119.914 0.495 0.000 2.509 156 V HA -0.018 4.284 4.120 0.304 0.000 0.284 156 V C 0.966 177.227 176.094 0.278 0.000 1.047 156 V CA -0.896 61.595 62.300 0.319 0.000 0.952 156 V CB 0.522 32.414 31.823 0.114 0.000 0.988 156 V HN -0.176 8.363 8.190 0.581 0.000 0.469 157 G N 7.420 116.320 108.800 0.166 0.000 2.372 157 G HA2 -0.413 3.587 3.960 0.067 0.000 0.297 157 G HA3 -0.413 3.557 3.960 0.016 0.000 0.297 157 G C -0.929 174.060 174.900 0.148 0.000 1.005 157 G CA 0.581 45.738 45.100 0.096 0.000 1.173 157 G HN 0.228 8.599 8.290 0.135 0.000 0.511 158 W N -1.221 120.108 121.300 0.049 0.000 2.448 158 W HA 0.039 4.746 4.660 0.079 0.000 0.339 158 W C -0.307 176.172 176.519 -0.067 0.000 1.124 158 W CA -0.238 57.118 57.345 0.019 0.000 1.262 158 W CB 1.388 30.856 29.460 0.013 0.000 1.251 158 W HN -0.174 8.236 8.180 0.382 0.000 0.597 159 K N 1.851 122.221 120.400 -0.050 0.000 2.284 159 K HA -0.090 4.199 4.320 -0.052 0.000 0.243 159 K C -0.422 176.186 176.600 0.013 0.000 1.075 159 K CA 0.328 56.551 56.287 -0.107 0.000 0.868 159 K CB 0.804 33.083 32.500 -0.367 0.000 1.157 159 K HN -0.027 8.008 8.250 -0.359 0.000 0.512 160 D N -1.983 118.404 120.400 -0.021 0.000 2.515 160 D HA -0.241 4.401 4.640 0.003 0.000 0.230 160 D C 1.716 178.021 176.300 0.008 0.000 1.181 160 D CA 1.572 55.569 54.000 -0.004 0.000 0.875 160 D CB 0.569 41.358 40.800 -0.018 0.000 1.213 160 D HN 0.071 8.411 8.370 -0.050 0.000 0.478 161 G N 0.682 109.477 108.800 -0.008 0.000 2.462 161 G HA2 -0.331 3.610 3.960 -0.032 0.000 0.220 161 G HA3 -0.331 3.602 3.960 -0.045 0.000 0.220 161 G C 1.106 175.983 174.900 -0.038 0.000 1.121 161 G CA 2.140 47.222 45.100 -0.031 0.000 0.758 161 G HN 0.417 8.699 8.290 -0.014 0.000 0.559 162 D N 1.882 122.266 120.400 -0.026 0.000 2.149 162 D HA -0.336 4.283 4.640 -0.035 0.000 0.198 162 D C 2.367 178.661 176.300 -0.009 0.000 0.990 162 D CA 3.311 57.296 54.000 -0.024 0.000 0.839 162 D CB -0.542 40.248 40.800 -0.016 0.000 0.948 162 D HN 0.298 8.618 8.370 -0.022 0.037 0.460 163 A N -1.128 121.699 122.820 0.010 0.000 1.898 163 A HA -0.163 4.194 4.320 0.062 0.000 0.214 163 A C 1.766 179.431 177.584 0.135 0.000 1.183 163 A CA 2.686 54.762 52.037 0.065 0.000 0.622 163 A CB -0.266 18.717 19.000 -0.028 0.000 0.824 163 A HN -0.535 7.506 8.150 -0.000 0.109 0.444 164 I N -0.907 119.693 120.570 0.050 0.000 2.208 164 I HA -0.586 3.247 4.170 -0.562 0.000 0.245 164 I C 1.514 177.480 176.117 -0.250 0.000 1.097 164 I CA 4.127 65.284 61.300 -0.238 0.000 1.363 164 I CB -0.220 37.632 38.000 -0.247 0.000 1.051 164 I HN -0.489 7.682 8.210 0.055 0.072 0.413 165 A N -1.502 121.228 122.820 -0.149 0.000 1.986 165 A HA -0.314 3.889 4.320 -0.195 0.000 0.220 165 A C 2.147 179.647 177.584 -0.139 0.000 1.171 165 A CA 3.027 54.971 52.037 -0.154 0.000 0.640 165 A CB -0.990 17.941 19.000 -0.115 0.000 0.811 165 A HN 0.490 8.464 8.150 -0.102 0.115 0.451 166 E N -1.671 118.481 120.200 -0.079 0.000 2.028 166 E HA -0.339 3.986 4.350 -0.043 0.000 0.191 166 E C 2.214 178.763 176.600 -0.085 0.000 0.988 166 E CA 2.834 59.212 56.400 -0.037 0.000 0.799 166 E CB -0.291 29.442 29.700 0.056 0.000 0.755 166 E HN -0.599 7.587 8.360 -0.047 0.146 0.447 167 M N 0.457 119.974 119.600 -0.139 0.000 2.117 167 M HA -0.320 4.018 4.480 -0.238 0.000 0.262 167 M C 1.846 177.901 176.300 -0.408 0.000 1.065 167 M CA 3.784 58.894 55.300 -0.317 0.000 1.114 167 M CB 0.095 32.385 32.600 -0.516 0.000 1.361 167 M HN -0.763 7.467 8.290 -0.101 0.000 0.408 168 T N 0.393 114.728 114.554 -0.364 0.000 2.759 168 T HA -0.416 3.732 4.350 -0.336 0.000 0.269 168 T C 2.060 176.616 174.700 -0.239 0.000 1.042 168 T CA 5.258 67.171 62.100 -0.312 0.000 1.140 168 T CB -0.647 68.047 68.868 -0.289 0.000 0.864 168 T HN 0.583 8.607 8.240 -0.360 0.000 0.455 169 G N 0.567 109.248 108.800 -0.198 0.000 2.442 169 G HA2 -0.315 3.543 3.960 -0.169 0.000 0.219 169 G HA3 -0.315 3.571 3.960 -0.122 0.000 0.219 169 G C 0.871 175.705 174.900 -0.110 0.000 1.141 169 G CA 1.985 46.995 45.100 -0.149 0.000 0.763 169 G HN -0.087 7.981 8.290 -0.195 0.105 0.554 170 Q N 0.357 120.089 119.800 -0.112 0.000 2.049 170 Q HA -0.209 4.133 4.340 0.003 0.000 0.198 170 Q C 2.266 178.242 176.000 -0.040 0.000 0.971 170 Q CA 2.585 58.363 55.803 -0.040 0.000 0.833 170 Q CB -0.272 28.476 28.738 0.015 0.000 0.896 170 Q HN -0.834 7.231 8.270 -0.152 0.114 0.434 171 L N -1.500 119.627 121.223 -0.160 0.000 2.201 171 L HA -0.278 4.069 4.340 0.011 0.000 0.212 171 L C 0.734 177.570 176.870 -0.057 0.000 1.105 171 L CA 2.447 57.227 54.840 -0.100 0.000 0.775 171 L CB -0.748 41.191 42.059 -0.199 0.000 0.913 171 L HN 0.323 8.384 8.230 -0.281 0.000 0.440 172 A N -4.506 118.259 122.820 -0.091 0.000 2.119 172 A HA -0.133 4.150 4.320 -0.061 0.000 0.217 172 A C 0.509 178.072 177.584 -0.035 0.000 1.153 172 A CA 2.120 54.112 52.037 -0.075 0.000 0.692 172 A CB -0.008 18.915 19.000 -0.129 0.000 0.799 172 A HN -0.018 7.932 8.150 -0.127 0.124 0.458 173 E N -4.618 115.569 120.200 -0.021 0.000 2.399 173 E HA 0.079 4.429 4.350 -0.001 0.000 0.205 173 E C 0.729 177.342 176.600 0.021 0.000 0.906 173 E CA -0.423 55.977 56.400 -0.000 0.000 0.998 173 E CB 1.070 30.767 29.700 -0.004 0.000 1.002 173 E HN -0.607 7.573 8.360 -0.026 0.165 0.501 174 L N 0.651 121.899 121.223 0.042 0.000 2.472 174 L HA 0.079 4.452 4.340 0.055 0.000 0.273 174 L C -1.902 175.002 176.870 0.057 0.000 1.254 174 L CA -1.090 53.791 54.840 0.069 0.000 0.823 174 L CB -0.414 41.731 42.059 0.143 0.000 1.096 174 L HN -0.328 7.824 8.230 0.038 0.101 0.521 175 P HA 0.083 4.529 4.420 0.042 0.000 0.276 175 P C 0.269 177.609 177.300 0.067 0.000 1.243 175 P CA -0.517 62.616 63.100 0.054 0.000 0.768 175 P CB 0.706 32.438 31.700 0.053 0.000 0.856 176 A N 5.308 128.161 122.820 0.055 0.000 2.032 176 A HA -0.407 3.948 4.320 0.059 0.000 0.221 176 A C 1.844 179.468 177.584 0.067 0.000 1.165 176 A CA 2.780 54.851 52.037 0.057 0.000 0.645 176 A CB -0.525 18.503 19.000 0.047 0.000 0.807 176 A HN 0.694 8.872 8.150 0.046 0.000 0.453 177 A N -1.519 121.344 122.820 0.071 0.000 1.883 177 A HA -0.206 4.157 4.320 0.072 0.000 0.217 177 A C 2.456 180.109 177.584 0.114 0.000 1.186 177 A CA 2.750 54.838 52.037 0.085 0.000 0.624 177 A CB -0.801 18.248 19.000 0.082 0.000 0.822 177 A HN 0.267 8.413 8.150 0.064 0.043 0.444 178 V N -1.474 118.517 119.914 0.128 0.000 2.453 178 V HA -0.333 3.877 4.120 0.150 0.000 0.247 178 V C 1.178 177.334 176.094 0.103 0.000 1.048 178 V CA 3.260 65.638 62.300 0.128 0.000 1.049 178 V CB 0.108 32.004 31.823 0.122 0.000 0.672 178 V HN -0.692 7.568 8.190 0.117 0.000 0.457 179 L N -1.739 119.547 121.223 0.106 0.000 2.079 179 L HA -0.247 4.165 4.340 0.120 0.000 0.210 179 L C 1.350 178.269 176.870 0.082 0.000 1.081 179 L CA 2.389 57.288 54.840 0.098 0.000 0.752 179 L CB 0.404 42.511 42.059 0.079 0.000 0.896 179 L HN -0.617 7.602 8.230 0.102 0.072 0.433 180 G N -3.376 105.468 108.800 0.073 0.000 2.396 180 G HA2 -0.153 4.108 3.960 0.052 0.000 0.214 180 G HA3 -0.153 3.840 3.960 0.055 0.000 0.214 180 G C -1.075 173.858 174.900 0.056 0.000 1.166 180 G CA 0.682 45.817 45.100 0.059 0.000 0.793 180 G HN -0.334 7.985 8.290 0.078 0.017 0.533 181 A N 2.237 125.099 122.820 0.070 0.000 2.415 181 A HA 0.060 4.414 4.320 0.057 0.000 0.309 181 A C -1.832 175.770 177.584 0.029 0.000 1.356 181 A CA 0.093 52.167 52.037 0.062 0.000 0.998 181 A CB -0.512 18.556 19.000 0.113 0.000 1.145 181 A HN -0.566 7.556 8.150 0.084 0.078 0.545 182 M N 1.742 121.364 119.600 0.036 0.000 3.122 182 M HA 0.025 4.667 4.480 0.030 -0.144 0.267 182 M C -1.955 174.380 176.300 0.058 0.000 0.971 182 M CA 0.381 55.709 55.300 0.048 0.000 0.788 182 M CB 2.978 35.626 32.600 0.080 0.000 1.611 182 M HN -0.419 7.894 8.290 0.038 0.000 0.560 183 S N 0.082 115.836 115.700 0.090 0.000 3.039 183 S HA 0.220 4.709 4.470 0.031 0.000 0.251 183 S C -1.182 173.455 174.600 0.060 0.000 1.064 183 S CA -0.015 58.227 58.200 0.070 0.000 0.822 183 S CB 2.654 65.921 63.200 0.113 0.000 0.802 183 S HN 0.474 8.784 8.310 0.120 0.072 0.519 184 E N -3.454 116.797 120.200 0.086 0.000 2.378 184 E HA 0.252 4.915 4.350 0.164 -0.215 0.283 184 E C -1.984 174.715 176.600 0.164 0.000 0.979 184 E CA -1.616 54.855 56.400 0.118 0.000 0.795 184 E CB 2.452 32.219 29.700 0.112 0.000 1.221 184 E HN -0.811 7.630 8.360 0.136 0.000 0.428 185 I N 2.287 123.073 120.570 0.359 0.000 2.328 185 I HA 0.388 4.992 4.170 0.388 -0.201 0.287 185 I C 0.027 176.647 176.117 0.839 0.000 1.012 185 I CA -1.007 60.608 61.300 0.524 0.000 1.195 185 I CB 0.955 39.282 38.000 0.545 0.000 1.350 185 I HN 0.817 9.098 8.210 0.355 0.142 0.464 186 H N 8.058 127.375 119.070 0.412 0.000 2.467 186 H HA 0.475 5.355 4.556 0.210 -0.198 0.326 186 H C -0.834 174.482 175.328 -0.020 0.000 1.094 186 H CA -2.828 53.341 56.048 0.201 0.000 1.253 186 H CB 2.605 32.458 29.762 0.151 0.000 1.439 186 H HN 0.881 9.247 8.280 0.328 0.110 0.479 187 Y N 6.224 126.245 120.300 -0.466 0.000 2.585 187 Y HA -0.085 4.054 4.550 -0.685 0.000 0.354 187 Y C -1.198 174.518 175.900 -0.306 0.000 1.024 187 Y CA 0.120 57.778 58.100 -0.738 0.000 1.321 187 Y CB -0.003 37.658 38.460 -1.331 0.000 1.151 187 Y HN 0.541 8.645 8.280 -0.295 0.000 0.525 188 K N 9.069 129.143 120.400 -0.543 0.000 2.592 188 K HA 0.420 4.530 4.320 -0.350 0.000 0.212 188 K C -2.951 173.366 176.600 -0.472 0.000 1.013 188 K CA -3.718 52.333 56.287 -0.392 0.000 1.034 188 K CB 0.763 33.175 32.500 -0.145 0.000 1.292 188 K HN -0.191 7.779 8.250 -0.468 0.000 0.521 189 P HA 0.106 4.447 4.420 -0.367 -0.141 0.275 189 P C -0.729 176.472 177.300 -0.165 0.000 1.228 189 P CA -0.575 62.291 63.100 -0.391 0.000 0.786 189 P CB 0.771 32.268 31.700 -0.338 0.000 0.927 190 T N -1.336 113.176 114.554 -0.070 0.000 2.930 190 T HA 0.369 4.690 4.350 -0.048 0.000 0.290 190 T C 0.789 175.468 174.700 -0.035 0.000 1.052 190 T CA -2.798 59.283 62.100 -0.032 0.000 1.017 190 T CB 2.905 71.784 68.868 0.018 0.000 1.137 190 T HN -0.112 7.967 8.240 -0.038 0.138 0.511 191 R N 0.013 120.485 120.500 -0.046 0.000 2.211 191 R HA -0.254 4.060 4.340 -0.044 0.000 0.240 191 R C 0.013 176.256 176.300 -0.095 0.000 1.144 191 R CA 2.463 58.529 56.100 -0.056 0.000 0.992 191 R CB -0.463 29.806 30.300 -0.051 0.000 0.869 191 R HN 0.506 8.752 8.270 -0.041 0.000 0.462 192 E N -3.087 117.023 120.200 -0.150 0.000 2.490 192 E HA 0.066 4.257 4.350 -0.264 0.000 0.209 192 E C -0.745 175.552 176.600 -0.506 0.000 0.971 192 E CA -0.338 55.861 56.400 -0.335 0.000 0.988 192 E CB 2.053 31.495 29.700 -0.431 0.000 1.029 192 E HN -0.557 7.691 8.360 -0.110 0.046 0.496 193 Y N -0.882 119.403 120.300 -0.025 0.000 2.544 193 Y HA 0.178 4.727 4.550 -0.002 0.000 0.347 193 Y C -0.323 175.551 175.900 -0.044 0.000 1.089 193 Y CA -2.252 55.835 58.100 -0.021 0.000 1.230 193 Y CB 0.497 38.943 38.460 -0.023 0.000 1.101 193 Y HN -0.206 7.925 8.280 -0.019 0.137 0.641 194 E N 1.957 122.225 120.200 0.114 0.000 2.267 194 E HA -0.348 4.000 4.350 -0.004 0.000 0.197 194 E C -0.087 176.559 176.600 0.077 0.000 0.998 194 E CA 3.861 60.299 56.400 0.064 0.000 0.830 194 E CB 0.275 30.031 29.700 0.093 0.000 0.751 194 E HN 0.228 8.652 8.360 0.106 0.000 0.491 195 D N -6.090 114.395 120.400 0.141 0.000 2.722 195 D HA 0.044 4.865 4.640 0.301 0.000 0.239 195 D C -0.983 175.368 176.300 0.085 0.000 1.249 195 D CA -1.683 52.426 54.000 0.182 0.000 0.830 195 D CB -1.164 39.759 40.800 0.206 0.000 1.025 195 D HN -0.118 8.315 8.370 0.186 0.048 0.486 196 R N 1.814 122.282 120.500 -0.053 0.000 2.210 196 R HA 0.137 4.451 4.340 -0.044 0.000 0.338 196 R C -1.307 174.907 176.300 -0.144 0.000 1.062 196 R CA -0.301 55.751 56.100 -0.079 0.000 0.902 196 R CB 0.428 30.698 30.300 -0.051 0.000 1.050 196 R HN -0.456 7.653 8.270 -0.113 0.092 0.461 197 V N 1.361 121.289 119.914 0.024 0.000 3.093 197 V HA 0.866 5.077 4.120 -0.034 -0.111 0.320 197 V C -1.831 174.324 176.094 0.103 0.000 1.093 197 V CA -3.501 58.869 62.300 0.117 0.000 1.016 197 V CB 3.224 35.333 31.823 0.477 0.000 1.096 197 V HN 1.006 9.140 8.190 0.078 0.103 0.452 198 I N -0.333 120.332 120.570 0.159 0.000 2.476 198 I HA 0.351 4.662 4.170 -0.009 -0.146 0.281 198 I C -0.665 175.532 176.117 0.134 0.000 1.040 198 I CA -2.423 58.921 61.300 0.072 0.000 1.094 198 I CB 0.940 38.962 38.000 0.038 0.000 1.219 198 I HN 0.530 8.789 8.210 0.242 0.096 0.450 199 V N 4.023 123.986 119.914 0.082 0.000 2.383 199 V HA 0.492 4.930 4.120 0.237 -0.176 0.275 199 V C -1.082 175.042 176.094 0.051 0.000 1.036 199 V CA -2.041 60.340 62.300 0.136 0.000 0.889 199 V CB 0.843 32.733 31.823 0.112 0.000 0.985 199 V HN 0.642 8.823 8.190 -0.014 0.000 0.459 200 Y N 6.934 127.156 120.300 -0.130 0.000 2.304 200 Y HA 0.210 4.796 4.550 -0.139 -0.119 0.327 200 Y C -0.295 175.569 175.900 -0.060 0.000 1.209 200 Y CA 0.097 58.127 58.100 -0.116 0.000 1.299 200 Y CB 1.307 39.701 38.460 -0.110 0.000 1.249 200 Y HN 0.534 8.917 8.280 0.352 0.108 0.519 201 M N -0.188 119.448 119.600 0.061 0.000 2.528 201 M HA 0.239 4.726 4.480 0.012 0.000 0.318 201 M C 0.956 177.309 176.300 0.089 0.000 1.195 201 M CA -1.358 53.972 55.300 0.051 0.000 1.000 201 M CB 3.405 36.049 32.600 0.073 0.000 1.615 201 M HN 0.035 8.325 8.290 0.000 0.000 0.469 202 N N 3.108 121.850 118.700 0.069 0.000 2.364 202 N HA -0.196 4.582 4.740 0.063 0.000 0.183 202 N C -0.175 175.376 175.510 0.068 0.000 1.022 202 N CA 2.312 55.400 53.050 0.064 0.000 0.883 202 N CB -0.733 37.784 38.487 0.050 0.000 0.965 202 N HN 0.430 8.842 8.380 0.053 0.000 0.438 203 D N -1.655 118.792 120.400 0.079 0.000 2.336 203 D HA 0.049 4.721 4.640 0.054 0.000 0.228 203 D C 0.562 176.916 176.300 0.089 0.000 1.120 203 D CA -0.043 53.998 54.000 0.070 0.000 0.839 203 D CB -1.189 39.643 40.800 0.052 0.000 0.932 203 D HN -0.612 7.775 8.370 0.088 0.036 0.509 204 G N -2.043 106.820 108.800 0.105 0.000 2.148 204 G HA2 -0.439 3.591 3.960 0.118 0.000 0.254 204 G HA3 -0.439 3.577 3.960 0.093 0.000 0.254 204 G C -1.159 173.808 174.900 0.112 0.000 0.981 204 G CA 0.395 45.559 45.100 0.106 0.000 0.670 204 G HN -0.418 7.751 8.290 0.104 0.183 0.528 205 Y N -0.002 120.264 120.300 -0.056 0.000 2.295 205 Y HA 0.008 4.501 4.550 -0.096 0.000 0.331 205 Y C -1.447 174.314 175.900 -0.231 0.000 1.311 205 Y CA -2.050 55.986 58.100 -0.107 0.000 1.430 205 Y CB 1.369 39.787 38.460 -0.069 0.000 1.339 205 Y HN -0.578 7.777 8.280 0.199 0.045 0.552 206 E N 2.470 122.167 120.200 -0.839 0.000 2.255 206 E HA 0.219 4.128 4.350 -0.736 0.000 0.256 206 E C -1.730 174.427 176.600 -0.738 0.000 0.887 206 E CA -0.989 54.944 56.400 -0.779 0.000 0.782 206 E CB 2.314 31.587 29.700 -0.712 0.000 1.214 206 E HN 0.124 7.525 8.360 -1.599 0.000 0.417 207 V N 7.449 127.082 119.914 -0.469 0.000 2.384 207 V HA 0.313 4.228 4.120 -0.342 0.000 0.287 207 V C -1.545 174.405 176.094 -0.240 0.000 1.020 207 V CA -2.358 59.750 62.300 -0.320 0.000 0.850 207 V CB 1.507 33.196 31.823 -0.224 0.000 0.987 207 V HN 0.348 8.295 8.190 -0.406 0.000 0.436 208 S N 7.027 122.605 115.700 -0.203 0.000 2.422 208 S HA 0.459 5.005 4.470 -0.121 -0.149 0.308 208 S C -1.279 173.231 174.600 -0.150 0.000 1.097 208 S CA -1.017 57.095 58.200 -0.148 0.000 1.099 208 S CB 0.473 63.597 63.200 -0.127 0.000 0.976 208 S HN 0.465 8.653 8.310 -0.204 0.000 0.471 209 A N 5.127 127.859 122.820 -0.146 0.000 2.423 209 A HA 0.509 4.722 4.320 -0.178 0.000 0.304 209 A C -1.645 175.908 177.584 -0.052 0.000 1.104 209 A CA -1.178 50.753 52.037 -0.176 0.000 0.757 209 A CB 3.667 22.425 19.000 -0.403 0.000 1.313 209 A HN 0.166 8.259 8.150 -0.096 0.000 0.423 210 T N -1.614 112.903 114.554 -0.063 0.000 2.928 210 T HA 0.680 5.239 4.350 0.026 -0.193 0.284 210 T C 0.374 175.193 174.700 0.197 0.000 1.008 210 T CA -1.861 60.242 62.100 0.005 0.000 1.057 210 T CB 2.002 70.771 68.868 -0.166 0.000 1.018 210 T HN 0.046 8.216 8.240 -0.116 0.000 0.493 211 I N 0.158 120.876 120.570 0.246 0.000 2.315 211 I HA -0.435 3.965 4.170 0.384 0.000 0.248 211 I C 2.086 178.320 176.117 0.195 0.000 1.117 211 I CA 3.740 65.213 61.300 0.288 0.000 1.404 211 I CB -0.225 37.949 38.000 0.290 0.000 1.071 211 I HN 0.589 8.817 8.210 0.206 0.106 0.419 212 R N -2.702 117.881 120.500 0.137 0.000 2.092 212 R HA -0.246 4.150 4.340 0.094 0.000 0.231 212 R C -0.107 176.247 176.300 0.090 0.000 1.119 212 R CA 2.070 58.230 56.100 0.099 0.000 0.970 212 R CB -0.025 30.325 30.300 0.083 0.000 0.864 212 R HN 0.069 8.400 8.270 0.127 0.015 0.440 213 Q N -1.970 117.882 119.800 0.087 0.000 2.217 213 Q HA 0.300 4.723 4.340 0.072 -0.039 0.340 213 Q C -0.797 175.258 176.000 0.093 0.000 0.893 213 Q CA -1.346 54.498 55.803 0.068 0.000 1.142 213 Q CB 0.167 28.918 28.738 0.022 0.000 1.288 213 Q HN -0.488 7.726 8.270 0.080 0.104 0.426 214 F N 3.992 123.951 119.950 0.015 0.000 2.084 214 F HA -0.365 4.182 4.527 0.024 -0.006 0.296 214 F C 0.549 176.356 175.800 0.011 0.000 1.111 214 F CA 4.228 62.244 58.000 0.026 0.000 1.224 214 F CB 0.517 39.551 39.000 0.056 0.000 0.991 214 F HN 0.309 9.010 8.300 0.294 -0.225 0.471 215 A N -2.067 120.967 122.820 0.356 0.000 1.908 215 A HA -0.424 4.079 4.320 0.305 0.000 0.218 215 A C 1.939 179.547 177.584 0.040 0.000 1.181 215 A CA 3.381 55.544 52.037 0.211 0.000 0.627 215 A CB -0.985 18.096 19.000 0.135 0.000 0.818 215 A HN -0.423 8.112 8.150 0.339 -0.182 0.445 216 D N -2.207 118.192 120.400 -0.001 0.000 2.097 216 D HA -0.286 4.252 4.640 -0.170 0.000 0.197 216 D C 2.334 178.560 176.300 -0.123 0.000 0.984 216 D CA 4.329 58.266 54.000 -0.104 0.000 0.826 216 D CB -0.119 40.646 40.800 -0.058 0.000 0.973 216 D HN -0.004 8.392 8.370 0.043 0.000 0.460 217 K N -1.466 118.901 120.400 -0.055 0.000 2.044 217 K HA -0.281 4.094 4.320 0.093 0.000 0.210 217 K C 1.893 178.461 176.600 -0.053 0.000 1.049 217 K CA 2.955 59.220 56.287 -0.037 0.000 0.927 217 K CB -0.079 32.334 32.500 -0.145 0.000 0.713 217 K HN -0.114 7.999 8.250 -0.046 0.109 0.443 218 L N -4.653 116.479 121.223 -0.152 0.000 2.270 218 L HA 0.001 4.293 4.340 -0.080 0.000 0.210 218 L C 2.324 179.217 176.870 0.038 0.000 1.104 218 L CA 1.104 55.887 54.840 -0.096 0.000 0.804 218 L CB -0.696 41.255 42.059 -0.180 0.000 0.937 218 L HN 0.035 8.142 8.230 -0.204 0.000 0.450 219 S N 0.406 116.093 115.700 -0.020 0.000 2.399 219 S HA -0.261 4.221 4.470 0.021 0.000 0.231 219 S C 1.589 176.175 174.600 -0.024 0.000 1.022 219 S CA 2.710 60.886 58.200 -0.041 0.000 0.983 219 S CB -0.102 63.018 63.200 -0.134 0.000 0.803 219 S HN 0.396 8.444 8.310 -0.060 0.226 0.480 220 H N -1.598 117.506 119.070 0.057 0.000 2.521 220 H HA -0.110 4.465 4.556 0.030 0.000 0.286 220 H C -0.503 174.872 175.328 0.079 0.000 1.034 220 H CA 0.766 56.844 56.048 0.050 0.000 1.278 220 H CB 0.251 30.034 29.762 0.034 0.000 1.386 220 H HN -0.679 7.564 8.280 -0.023 0.022 0.567 221 Y N 3.005 123.356 120.300 0.086 0.000 2.526 221 Y HA -0.099 4.573 4.550 0.050 -0.091 0.330 221 Y C -1.881 174.040 175.900 0.036 0.000 1.156 221 Y CA -2.251 55.878 58.100 0.049 0.000 1.419 221 Y CB 0.235 38.712 38.460 0.029 0.000 1.250 221 Y HN -0.460 7.804 8.280 0.287 0.188 0.540 222 P HA 0.102 3.906 4.420 -1.027 0.000 0.288 222 P C -2.012 175.173 177.300 -0.190 0.000 1.363 222 P CA -0.588 62.114 63.100 -0.665 0.000 0.837 222 P CB 0.380 31.655 31.700 -0.708 0.000 0.981 223 A N 3.515 126.323 122.820 -0.020 0.000 2.186 223 A HA 0.085 4.387 4.320 -0.030 0.000 0.227 223 A C -2.204 175.404 177.584 0.041 0.000 2.718 223 A CA -0.240 51.799 52.037 0.003 0.000 1.903 223 A CB -0.379 18.622 19.000 0.001 0.000 0.415 223 A HN 0.021 8.226 8.150 0.091 0.000 0.826 224 I N -4.736 115.900 120.570 0.110 0.000 3.436 224 I HA 0.287 4.482 4.170 0.042 0.000 0.300 224 I C -1.111 175.064 176.117 0.097 0.000 1.131 224 I CA -1.064 60.299 61.300 0.105 0.000 1.001 224 I CB 1.098 39.195 38.000 0.162 0.000 1.305 224 I HN -0.678 7.621 8.210 0.148 0.000 0.494 225 A N 0.511 123.377 122.820 0.077 0.000 1.937 225 A HA -0.240 4.109 4.320 0.048 0.000 0.245 225 A C -1.553 176.055 177.584 0.039 0.000 1.310 225 A CA 0.429 52.513 52.037 0.079 0.000 0.668 225 A CB -0.736 18.376 19.000 0.186 0.000 1.247 225 A HN 0.312 8.493 8.150 0.051 0.000 0.260 226 A N 2.711 125.539 122.820 0.013 0.000 2.869 226 A HA 0.205 4.525 4.320 0.000 0.000 0.244 226 A C -0.847 176.739 177.584 0.004 0.000 1.374 226 A CA -0.560 51.477 52.037 0.000 0.000 0.913 226 A CB 0.883 19.874 19.000 -0.014 0.000 1.589 226 A HN 0.056 8.209 8.150 0.006 0.000 0.485 227 A N -2.036 120.784 122.820 0.000 0.000 2.411 227 A HA 0.228 4.551 4.320 0.004 0.000 0.251 227 A C 0.139 177.725 177.584 0.003 0.000 1.317 227 A CA 0.477 52.515 52.037 0.002 0.000 0.904 227 A CB -0.073 18.927 19.000 0.000 0.000 0.993 227 A HN 0.174 8.321 8.150 -0.004 0.000 0.504 228 L N -1.248 119.977 121.223 0.003 0.000 2.728 228 L HA 0.032 4.379 4.340 0.012 0.000 0.235 228 L C -1.315 175.561 176.870 0.009 0.000 1.197 228 L CA 0.161 55.007 54.840 0.010 0.000 0.992 228 L CB -0.065 42.003 42.059 0.016 0.000 1.263 228 L HN -0.482 7.650 8.230 0.001 0.098 0.484 229 D N -3.208 117.192 120.400 0.000 0.000 2.760 229 D HA 0.131 4.769 4.640 -0.003 0.000 0.314 229 D C -0.131 176.164 176.300 -0.008 0.000 1.464 229 D CA -0.046 53.949 54.000 -0.008 0.000 0.797 229 D CB 0.234 41.020 40.800 -0.023 0.000 1.149 229 D HN -0.038 8.234 8.370 0.000 0.098 0.455 230 R N -1.845 118.654 120.500 -0.003 0.000 2.257 230 R HA 0.083 4.420 4.340 -0.005 0.000 0.195 230 R C 0.377 176.675 176.300 -0.003 0.000 0.921 230 R CA 0.809 56.907 56.100 -0.003 0.000 1.069 230 R CB 0.571 30.870 30.300 -0.001 0.000 1.115 230 R HN -0.119 8.151 8.270 0.001 0.000 0.571 231 N N -0.386 118.313 118.700 -0.001 0.000 2.455 231 N HA -0.014 4.724 4.740 -0.003 0.000 0.258 231 N C -0.627 174.882 175.510 -0.002 0.000 1.158 231 N CA -0.111 52.938 53.050 -0.001 0.000 0.893 231 N CB -0.074 38.413 38.487 -0.000 0.000 1.173 231 N HN 0.002 8.383 8.380 0.001 0.000 0.503 232 V N -7.210 112.702 119.914 -0.003 0.000 3.426 232 V HA 0.158 4.275 4.120 -0.005 0.000 0.461 232 V C -1.287 174.801 176.094 -0.009 0.000 1.576 232 V CA -0.726 61.572 62.300 -0.004 0.000 1.732 232 V CB -0.636 31.190 31.823 0.005 0.000 1.199 232 V HN -0.549 7.539 8.190 -0.005 0.099 0.603 233 K N 0.000 120.394 120.400 -0.010 0.000 2.780 233 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 233 K CA 0.000 56.279 56.287 -0.012 0.000 0.838 233 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 233 K HN 0.000 8.245 8.250 -0.008 0.000 0.543