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 1fc3_1_A DATA FIRST_RESID 140 DATA SEQUENCE NKPKNLDASI TSIIHEIGVP AHIKGYLYLR EAIAMVYHDI ELLGSITKVL DATA SEQUENCE YPDIAKKYNT TASRVERAIR HAIEVAWSRG NLESISSLFG YTVSVSKAKP DATA SEQUENCE TNSEFIAMVA DKLRLEHKA 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 140 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 140 N C 0.000 175.527 175.510 0.028 0.000 1.280 140 N CA 0.000 53.064 53.050 0.023 0.000 0.885 140 N CB 0.000 38.498 38.487 0.018 0.000 1.341 141 K N 1.389 121.812 120.400 0.039 0.000 2.107 141 K HA -0.157 4.161 4.320 -0.004 0.000 0.211 141 K C -1.318 175.311 176.600 0.048 0.000 1.049 141 K CA 2.072 58.388 56.287 0.049 0.000 0.927 141 K CB -0.498 32.052 32.500 0.084 0.000 0.714 141 K HN 0.236 8.486 8.250 -0.000 0.000 0.452 142 P HA -0.161 4.259 4.420 -0.000 0.000 0.216 142 P C 0.824 178.145 177.300 0.034 0.000 1.153 142 P CA 1.211 64.352 63.100 0.068 0.000 0.844 142 P CB 0.145 31.881 31.700 0.061 0.000 0.787 143 K N -0.226 120.188 120.400 0.024 0.000 2.116 143 K HA -0.016 4.302 4.320 -0.004 0.000 0.203 143 K C 1.842 178.441 176.600 -0.002 0.000 1.052 143 K CA 1.236 57.532 56.287 0.014 0.000 0.952 143 K CB -0.535 31.976 32.500 0.017 0.000 0.729 143 K HN -0.025 8.225 8.250 -0.000 0.000 0.446 144 N N 0.606 119.303 118.700 -0.005 0.000 2.149 144 N HA -0.176 4.562 4.740 -0.004 0.000 0.188 144 N C 1.701 177.177 175.510 -0.058 0.000 1.019 144 N CA 1.083 54.120 53.050 -0.021 0.000 0.857 144 N CB -0.071 38.410 38.487 -0.011 0.000 0.997 144 N HN 0.156 8.536 8.380 -0.000 0.000 0.426 145 L N 0.979 122.152 121.223 -0.084 0.000 2.017 145 L HA -0.221 4.117 4.340 -0.004 0.000 0.208 145 L C 1.963 178.749 176.870 -0.141 0.000 1.073 145 L CA 1.803 56.532 54.840 -0.186 0.000 0.745 145 L CB -0.389 41.535 42.059 -0.226 0.000 0.894 145 L HN 0.191 8.421 8.230 -0.000 0.000 0.432 146 D N -0.393 119.965 120.400 -0.070 0.000 2.117 146 D HA -0.171 4.466 4.640 -0.004 0.000 0.197 146 D C 2.108 178.382 176.300 -0.044 0.000 0.987 146 D CA 1.383 55.356 54.000 -0.046 0.000 0.829 146 D CB 0.157 40.954 40.800 -0.005 0.000 0.961 146 D HN 0.384 8.754 8.370 -0.000 0.000 0.460 147 A N -0.296 122.504 122.820 -0.034 0.000 1.908 147 A HA -0.162 4.156 4.320 -0.004 0.000 0.218 147 A C 2.413 179.977 177.584 -0.034 0.000 1.181 147 A CA 2.054 54.076 52.037 -0.024 0.000 0.627 147 A CB -0.782 18.207 19.000 -0.017 0.000 0.818 147 A HN 0.258 8.408 8.150 -0.000 0.000 0.445 148 S N -0.301 115.364 115.700 -0.057 0.000 2.345 148 S HA -0.095 4.373 4.470 -0.004 0.000 0.220 148 S C 1.839 176.404 174.600 -0.060 0.000 1.031 148 S CA 1.387 59.549 58.200 -0.063 0.000 0.996 148 S CB -0.508 62.634 63.200 -0.097 0.000 0.882 148 S HN 0.533 8.843 8.310 -0.000 0.000 0.445 149 I N 1.383 121.902 120.570 -0.085 0.000 2.118 149 I HA -0.256 3.912 4.170 -0.004 0.000 0.241 149 I C 2.543 178.631 176.117 -0.048 0.000 1.070 149 I CA 1.367 62.627 61.300 -0.068 0.000 1.327 149 I CB -0.946 37.004 38.000 -0.083 0.000 1.034 149 I HN 0.274 8.484 8.210 -0.000 0.000 0.405 150 T N -0.415 114.103 114.554 -0.061 0.000 2.720 150 T HA -0.217 4.130 4.350 -0.004 0.000 0.268 150 T C 2.106 176.845 174.700 0.064 0.000 1.037 150 T CA 1.856 63.927 62.100 -0.049 0.000 1.144 150 T CB -0.281 68.577 68.868 -0.017 0.000 0.864 150 T HN 0.374 8.614 8.240 -0.000 0.000 0.444 151 S N 0.508 116.233 115.700 0.041 0.000 2.368 151 S HA -0.085 4.382 4.470 -0.004 0.000 0.225 151 S C 2.035 176.705 174.600 0.116 0.000 1.030 151 S CA 0.948 59.191 58.200 0.071 0.000 0.999 151 S CB -0.390 62.824 63.200 0.023 0.000 0.844 151 S HN 0.401 8.711 8.310 -0.000 0.000 0.459 152 I N 2.244 122.851 120.570 0.063 0.000 2.286 152 I HA -0.045 4.122 4.170 -0.004 0.000 0.245 152 I C 2.028 178.220 176.117 0.125 0.000 1.104 152 I CA 1.298 62.631 61.300 0.056 0.000 1.397 152 I CB -0.366 37.641 38.000 0.013 0.000 1.072 152 I HN 0.581 8.791 8.210 -0.000 0.000 0.417 153 I N -1.821 118.840 120.570 0.151 0.000 2.546 153 I HA -0.213 3.955 4.170 -0.004 0.000 0.255 153 I C 2.518 178.801 176.117 0.277 0.000 1.163 153 I CA 1.808 63.254 61.300 0.243 0.000 1.457 153 I CB -1.072 37.057 38.000 0.215 0.000 1.092 153 I HN 0.266 8.476 8.210 -0.000 0.000 0.434 154 H N 1.333 120.519 119.070 0.193 0.000 2.389 154 H HA -0.178 4.375 4.556 -0.004 0.000 0.299 154 H C 2.117 177.516 175.328 0.119 0.000 1.081 154 H CA 2.124 58.294 56.048 0.202 0.000 1.345 154 H CB 0.051 29.926 29.762 0.190 0.000 1.393 154 H HN 0.526 8.806 8.280 -0.000 0.000 0.520 155 E N 0.461 120.710 120.200 0.082 0.000 2.107 155 E HA -0.073 4.275 4.350 -0.004 0.000 0.191 155 E C 2.102 178.679 176.600 -0.039 0.000 0.982 155 E CA 1.350 57.741 56.400 -0.015 0.000 0.809 155 E CB -0.300 29.430 29.700 0.049 0.000 0.756 155 E HN 0.661 9.021 8.360 -0.000 0.000 0.459 156 I N -0.375 120.228 120.570 0.054 0.000 2.423 156 I HA -0.107 4.060 4.170 -0.004 0.000 0.254 156 I C 1.465 177.598 176.117 0.027 0.000 1.151 156 I CA 1.235 62.592 61.300 0.096 0.000 1.421 156 I CB -0.191 37.989 38.000 0.301 0.000 1.079 156 I HN 0.472 8.682 8.210 -0.000 0.000 0.431 157 G N 0.506 109.306 108.800 0.001 0.000 2.145 157 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.145 157 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.145 157 G C 0.002 174.913 174.900 0.017 0.000 1.017 157 G CA -0.363 44.707 45.100 -0.051 0.000 0.682 157 G HN 0.073 8.363 8.290 -0.000 0.000 0.504 158 V N 2.811 122.793 119.914 0.113 0.000 2.455 158 V HA 0.447 4.564 4.120 -0.004 0.000 0.273 158 V C -1.032 175.153 176.094 0.152 0.000 1.045 158 V CA -1.119 61.268 62.300 0.145 0.000 0.976 158 V CB 1.183 33.158 31.823 0.252 0.000 0.993 158 V HN 0.293 8.483 8.190 -0.000 0.000 0.475 159 P HA 0.283 4.703 4.420 -0.000 0.000 0.276 159 P C 0.132 177.206 177.300 -0.376 0.000 1.244 159 P CA -0.516 62.539 63.100 -0.075 0.000 0.801 159 P CB 1.562 33.239 31.700 -0.039 0.000 1.006 160 A N 1.230 123.757 122.820 -0.487 0.000 2.218 160 A HA -0.059 4.258 4.320 -0.004 0.000 0.209 160 A C 1.520 178.749 177.584 -0.592 0.000 1.168 160 A CA 0.411 51.744 52.037 -1.174 0.000 0.804 160 A CB -1.166 17.282 19.000 -0.919 0.000 0.834 160 A HN 0.743 8.893 8.150 -0.000 0.000 0.482 161 H N -0.191 118.687 119.070 -0.319 0.000 2.539 161 H HA 0.268 4.821 4.556 -0.006 0.000 0.269 161 H C 0.507 175.756 175.328 -0.130 0.000 0.980 161 H CA 0.025 55.963 56.048 -0.184 0.000 1.152 161 H CB -0.856 28.835 29.762 -0.118 0.000 1.407 161 H HN 0.579 8.859 8.280 -0.000 0.000 0.564 162 I N -1.313 118.947 120.570 -0.516 0.000 2.566 162 I HA 0.242 4.409 4.170 -0.004 0.000 0.303 162 I C 0.831 176.807 176.117 -0.234 0.000 0.983 162 I CA -1.021 60.078 61.300 -0.336 0.000 1.235 162 I CB 1.927 39.755 38.000 -0.286 0.000 1.386 162 I HN -0.249 7.961 8.210 -0.000 0.000 0.494 163 K N 3.530 123.755 120.400 -0.290 0.000 2.103 163 K HA -0.082 4.235 4.320 -0.004 0.000 0.207 163 K C 1.889 178.017 176.600 -0.788 0.000 1.048 163 K CA 1.691 57.635 56.287 -0.572 0.000 0.930 163 K CB -0.394 31.760 32.500 -0.576 0.000 0.716 163 K HN 0.985 9.235 8.250 -0.000 0.000 0.444 164 G N 0.175 108.747 108.800 -0.380 0.000 2.470 164 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.220 164 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.220 164 G C 1.269 176.119 174.900 -0.084 0.000 1.121 164 G CA 0.402 45.381 45.100 -0.202 0.000 0.766 164 G HN 0.325 8.615 8.290 -0.000 0.000 0.553 165 Y N 0.176 120.351 120.300 -0.208 0.000 2.163 165 Y HA -0.035 4.512 4.550 -0.005 0.000 0.288 165 Y C 2.509 178.357 175.900 -0.088 0.000 1.136 165 Y CA 1.247 59.285 58.100 -0.104 0.000 1.147 165 Y CB -0.114 38.281 38.460 -0.107 0.000 0.987 165 Y HN 0.141 8.421 8.280 -0.000 0.000 0.509 166 L N -0.220 120.979 121.223 -0.039 0.000 2.017 166 L HA -0.253 4.085 4.340 -0.004 0.000 0.208 166 L C 2.071 178.934 176.870 -0.012 0.000 1.073 166 L CA 1.906 56.679 54.840 -0.111 0.000 0.745 166 L CB -1.117 40.775 42.059 -0.278 0.000 0.894 166 L HN 0.412 8.642 8.230 -0.000 0.000 0.432 167 Y N -1.603 118.641 120.300 -0.093 0.000 2.293 167 Y HA -0.227 4.319 4.550 -0.007 0.000 0.291 167 Y C 2.419 178.347 175.900 0.046 0.000 1.137 167 Y CA 0.324 58.414 58.100 -0.017 0.000 1.202 167 Y CB -0.203 38.247 38.460 -0.018 0.000 0.990 167 Y HN 0.167 8.447 8.280 -0.000 0.000 0.537 168 L N -0.096 121.219 121.223 0.152 0.000 2.093 168 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 168 L C 2.506 179.427 176.870 0.086 0.000 1.085 168 L CA 1.189 56.111 54.840 0.136 0.000 0.755 168 L CB -0.398 41.730 42.059 0.116 0.000 0.904 168 L HN 0.187 8.417 8.230 -0.000 0.000 0.435 169 R N -0.322 120.177 120.500 -0.002 0.000 2.091 169 R HA -0.157 4.181 4.340 -0.004 0.000 0.238 169 R C 2.225 178.569 176.300 0.073 0.000 1.136 169 R CA 1.300 57.390 56.100 -0.016 0.000 0.959 169 R CB -0.225 30.033 30.300 -0.069 0.000 0.856 169 R HN 0.396 8.666 8.270 -0.000 0.000 0.437 170 E N 0.490 120.775 120.200 0.141 0.000 2.046 170 E HA -0.130 4.218 4.350 -0.004 0.000 0.190 170 E C 2.106 178.801 176.600 0.159 0.000 0.982 170 E CA 1.210 57.718 56.400 0.179 0.000 0.800 170 E CB -0.210 29.652 29.700 0.270 0.000 0.756 170 E HN 0.330 8.690 8.360 -0.000 0.000 0.449 171 A N 1.670 124.594 122.820 0.174 0.000 1.858 171 A HA -0.165 4.153 4.320 -0.004 0.000 0.216 171 A C 2.340 180.003 177.584 0.132 0.000 1.190 171 A CA 1.295 53.429 52.037 0.162 0.000 0.617 171 A CB -0.797 18.329 19.000 0.210 0.000 0.827 171 A HN 0.142 8.292 8.150 -0.000 0.000 0.443 172 I N -0.154 120.492 120.570 0.126 0.000 2.226 172 I HA -0.289 3.879 4.170 -0.004 0.000 0.245 172 I C 2.957 179.131 176.117 0.094 0.000 1.100 172 I CA 1.075 62.435 61.300 0.100 0.000 1.374 172 I CB -0.347 37.699 38.000 0.076 0.000 1.057 172 I HN 0.361 8.571 8.210 -0.000 0.000 0.413 173 A N 0.397 123.267 122.820 0.083 0.000 1.902 173 A HA -0.235 4.083 4.320 -0.004 0.000 0.217 173 A C 2.393 180.092 177.584 0.191 0.000 1.181 173 A CA 1.683 53.775 52.037 0.092 0.000 0.623 173 A CB -0.583 18.478 19.000 0.101 0.000 0.818 173 A HN 0.337 8.487 8.150 -0.000 0.000 0.443 174 M N -0.867 118.836 119.600 0.172 0.000 2.086 174 M HA -0.135 4.343 4.480 -0.004 0.000 0.261 174 M C 2.089 178.481 176.300 0.154 0.000 1.067 174 M CA 1.478 56.884 55.300 0.176 0.000 1.116 174 M CB -0.255 32.416 32.600 0.118 0.000 1.348 174 M HN 0.272 8.562 8.290 -0.000 0.000 0.407 175 V N -0.822 119.160 119.914 0.114 0.000 2.515 175 V HA -0.276 3.842 4.120 -0.004 0.000 0.250 175 V C 1.994 178.130 176.094 0.071 0.000 1.058 175 V CA 1.613 63.958 62.300 0.075 0.000 1.064 175 V CB -0.907 30.950 31.823 0.058 0.000 0.675 175 V HN 0.474 8.664 8.190 -0.000 0.000 0.461 176 Y N 0.682 120.953 120.300 -0.049 0.000 2.128 176 Y HA -0.302 4.245 4.550 -0.004 0.000 0.284 176 Y C 2.726 178.536 175.900 -0.151 0.000 1.154 176 Y CA 2.267 60.288 58.100 -0.132 0.000 1.149 176 Y CB -0.294 38.028 38.460 -0.231 0.000 0.976 176 Y HN 0.344 8.624 8.280 -0.000 0.000 0.505 177 H N -0.815 118.323 119.070 0.114 0.000 2.395 177 H HA 0.034 4.587 4.556 -0.004 0.000 0.299 177 H C -0.062 175.236 175.328 -0.049 0.000 1.070 177 H CA 1.495 57.546 56.048 0.005 0.000 1.356 177 H CB 0.108 29.931 29.762 0.101 0.000 1.401 177 H HN 0.351 8.631 8.280 -0.000 0.000 0.524 178 D N 0.317 120.773 120.400 0.094 0.000 2.400 178 D HA 0.087 4.725 4.640 -0.004 0.000 0.272 178 D C 1.173 177.478 176.300 0.009 0.000 1.220 178 D CA -0.098 53.926 54.000 0.040 0.000 0.897 178 D CB 1.035 41.867 40.800 0.054 0.000 1.134 178 D HN 0.174 8.544 8.370 -0.000 0.000 0.507 179 I N 1.454 122.010 120.570 -0.023 0.000 2.423 179 I HA -0.271 3.897 4.170 -0.004 0.000 0.254 179 I C 2.360 178.466 176.117 -0.019 0.000 1.151 179 I CA 1.390 62.676 61.300 -0.024 0.000 1.421 179 I CB 0.244 38.218 38.000 -0.043 0.000 1.079 179 I HN 0.295 8.505 8.210 -0.000 0.000 0.431 180 E N 0.893 121.083 120.200 -0.018 0.000 2.267 180 E HA -0.260 4.088 4.350 -0.004 0.000 0.197 180 E C 2.002 178.588 176.600 -0.022 0.000 0.998 180 E CA 1.199 57.588 56.400 -0.019 0.000 0.830 180 E CB -0.632 29.059 29.700 -0.016 0.000 0.751 180 E HN 0.570 8.930 8.360 -0.000 0.000 0.491 181 L N 0.683 121.894 121.223 -0.019 0.000 2.275 181 L HA -0.115 4.223 4.340 -0.004 0.000 0.215 181 L C 2.502 179.340 176.870 -0.053 0.000 1.119 181 L CA 0.472 55.293 54.840 -0.031 0.000 0.790 181 L CB -0.408 41.639 42.059 -0.019 0.000 0.919 181 L HN 0.176 8.406 8.230 -0.000 0.000 0.443 182 L N -0.027 121.170 121.223 -0.043 0.000 2.081 182 L HA -0.206 4.132 4.340 -0.004 0.000 0.212 182 L C 2.535 179.367 176.870 -0.063 0.000 1.080 182 L CA 1.496 56.304 54.840 -0.053 0.000 0.754 182 L CB -0.998 41.041 42.059 -0.032 0.000 0.893 182 L HN 0.367 8.597 8.230 -0.000 0.000 0.433 183 G N -1.400 107.370 108.800 -0.049 0.000 2.559 183 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.216 183 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.216 183 G C 1.061 175.929 174.900 -0.054 0.000 1.126 183 G CA 0.887 45.960 45.100 -0.045 0.000 0.778 183 G HN 0.506 8.796 8.290 -0.000 0.000 0.543 184 S N -0.941 114.715 115.700 -0.072 0.000 2.902 184 S HA 0.280 4.747 4.470 -0.004 0.000 0.250 184 S C 1.384 175.905 174.600 -0.131 0.000 1.046 184 S CA -0.444 57.710 58.200 -0.077 0.000 1.069 184 S CB 0.041 63.208 63.200 -0.055 0.000 0.967 184 S HN 0.196 8.506 8.310 -0.000 0.000 0.530 185 I N 2.642 123.095 120.570 -0.194 0.000 2.248 185 I HA -0.232 3.935 4.170 -0.004 0.000 0.248 185 I C 2.579 178.373 176.117 -0.537 0.000 1.107 185 I CA 2.154 63.215 61.300 -0.398 0.000 1.373 185 I CB -0.193 37.542 38.000 -0.441 0.000 1.055 185 I HN 0.669 8.879 8.210 -0.000 0.000 0.418 186 T N -2.323 112.075 114.554 -0.260 0.000 3.023 186 T HA -0.045 4.302 4.350 -0.004 0.000 0.266 186 T C 1.662 176.364 174.700 0.004 0.000 1.093 186 T CA 0.535 62.611 62.100 -0.041 0.000 1.129 186 T CB -0.037 68.876 68.868 0.074 0.000 0.899 186 T HN 0.199 8.439 8.240 -0.000 0.000 0.491 187 K N 0.133 120.508 120.400 -0.043 0.000 2.360 187 K HA 0.430 4.748 4.320 -0.004 0.000 0.196 187 K C 1.390 177.976 176.600 -0.022 0.000 1.049 187 K CA 0.167 56.445 56.287 -0.014 0.000 1.049 187 K CB 0.920 33.410 32.500 -0.017 0.000 0.881 187 K HN 0.365 8.615 8.250 -0.000 0.000 0.542 188 V N 0.057 119.940 119.914 -0.052 0.000 3.658 188 V HA 0.067 4.185 4.120 -0.004 0.000 0.197 188 V C 1.866 177.935 176.094 -0.042 0.000 1.295 188 V CA 0.004 62.280 62.300 -0.040 0.000 1.298 188 V CB -0.253 31.544 31.823 -0.044 0.000 1.347 188 V HN 0.001 8.191 8.190 -0.000 0.000 0.548 189 L N -0.541 120.625 121.223 -0.095 0.000 1.994 189 L HA -0.204 4.133 4.340 -0.004 0.000 0.208 189 L C 2.490 179.366 176.870 0.009 0.000 1.071 189 L CA 2.237 57.029 54.840 -0.080 0.000 0.745 189 L CB -0.345 41.619 42.059 -0.158 0.000 0.892 189 L HN 0.425 8.655 8.230 -0.000 0.000 0.431 190 Y N -0.171 120.124 120.300 -0.008 0.000 2.097 190 Y HA -0.224 4.326 4.550 -0.001 0.000 0.282 190 Y C -0.123 175.749 175.900 -0.047 0.000 1.152 190 Y CA 0.903 58.983 58.100 -0.032 0.000 1.136 190 Y CB -1.753 36.690 38.460 -0.029 0.000 0.975 190 Y HN 0.316 8.596 8.280 -0.000 0.000 0.498 191 P HA -0.143 4.277 4.420 -0.000 0.000 0.216 191 P C 0.681 177.997 177.300 0.027 0.000 1.150 191 P CA 1.902 65.035 63.100 0.054 0.000 0.837 191 P CB -0.024 31.698 31.700 0.036 0.000 0.786 192 D N -0.917 119.500 120.400 0.028 0.000 2.144 192 D HA -0.086 4.551 4.640 -0.004 0.000 0.200 192 D C 1.990 178.295 176.300 0.009 0.000 0.978 192 D CA 0.902 54.908 54.000 0.011 0.000 0.833 192 D CB -0.650 40.157 40.800 0.012 0.000 0.961 192 D HN 0.194 8.564 8.370 -0.000 0.000 0.470 193 I N 0.779 121.373 120.570 0.040 0.000 2.315 193 I HA -0.197 3.971 4.170 -0.004 0.000 0.248 193 I C 2.377 178.498 176.117 0.007 0.000 1.117 193 I CA 0.751 62.086 61.300 0.057 0.000 1.404 193 I CB -0.183 37.856 38.000 0.064 0.000 1.071 193 I HN -0.070 8.140 8.210 -0.000 0.000 0.419 194 A N 0.835 123.627 122.820 -0.048 0.000 1.902 194 A HA -0.265 4.053 4.320 -0.004 0.000 0.217 194 A C 2.401 179.973 177.584 -0.019 0.000 1.181 194 A CA 1.846 53.846 52.037 -0.061 0.000 0.623 194 A CB -0.531 18.437 19.000 -0.053 0.000 0.818 194 A HN 0.322 8.472 8.150 -0.000 0.000 0.443 195 K N -0.095 120.289 120.400 -0.026 0.000 2.063 195 K HA -0.206 4.111 4.320 -0.004 0.000 0.208 195 K C 2.170 178.725 176.600 -0.076 0.000 1.048 195 K CA 1.891 58.157 56.287 -0.035 0.000 0.928 195 K CB -0.188 32.293 32.500 -0.032 0.000 0.713 195 K HN 0.470 8.720 8.250 -0.000 0.000 0.442 196 K N -0.584 119.730 120.400 -0.144 0.000 2.211 196 K HA -0.144 4.173 4.320 -0.004 0.000 0.203 196 K C 0.814 177.148 176.600 -0.443 0.000 1.050 196 K CA 1.304 57.396 56.287 -0.325 0.000 0.945 196 K CB 0.051 32.265 32.500 -0.477 0.000 0.732 196 K HN 0.236 8.486 8.250 -0.000 0.000 0.451 197 Y N 0.224 120.532 120.300 0.014 0.000 2.555 197 Y HA 0.222 4.770 4.550 -0.004 0.000 0.259 197 Y C -0.393 175.535 175.900 0.046 0.000 1.179 197 Y CA -0.522 57.613 58.100 0.059 0.000 1.230 197 Y CB 0.301 38.839 38.460 0.129 0.000 1.146 197 Y HN 0.125 8.405 8.280 -0.000 0.000 0.526 198 N N 0.554 119.314 118.700 0.099 0.000 2.746 198 N HA -0.201 4.537 4.740 -0.004 0.000 0.250 198 N C -0.151 175.404 175.510 0.075 0.000 1.055 198 N CA 1.200 54.294 53.050 0.073 0.000 0.699 198 N CB -0.641 37.893 38.487 0.078 0.000 0.919 198 N HN 0.404 8.784 8.380 -0.000 0.000 0.548 199 T N -2.446 112.140 114.554 0.054 0.000 2.587 199 T HA 0.704 5.052 4.350 -0.004 0.000 0.282 199 T C -0.791 173.908 174.700 -0.001 0.000 1.018 199 T CA 0.236 62.357 62.100 0.036 0.000 1.120 199 T CB 1.130 70.034 68.868 0.061 0.000 1.538 199 T HN 0.202 8.442 8.240 -0.000 0.000 0.480 200 T N -0.713 113.830 114.554 -0.019 0.000 2.932 200 T HA 0.747 5.095 4.350 -0.004 0.000 0.289 200 T C 1.447 176.115 174.700 -0.053 0.000 1.039 200 T CA -0.034 62.051 62.100 -0.025 0.000 1.024 200 T CB 1.256 70.116 68.868 -0.014 0.000 1.090 200 T HN 0.786 9.026 8.240 -0.000 0.000 0.496 201 A N 1.432 124.238 122.820 -0.024 0.000 1.940 201 A HA -0.022 4.296 4.320 -0.004 0.000 0.219 201 A C 2.500 180.035 177.584 -0.081 0.000 1.176 201 A CA 2.146 54.178 52.037 -0.009 0.000 0.631 201 A CB -1.458 17.589 19.000 0.079 0.000 0.814 201 A HN 0.815 8.965 8.150 -0.000 0.000 0.446 202 S N -0.761 114.908 115.700 -0.053 0.000 2.383 202 S HA -0.125 4.342 4.470 -0.004 0.000 0.227 202 S C 2.058 176.600 174.600 -0.097 0.000 1.026 202 S CA 1.355 59.514 58.200 -0.069 0.000 0.981 202 S CB -0.257 62.925 63.200 -0.031 0.000 0.818 202 S HN 0.626 8.936 8.310 -0.000 0.000 0.472 203 R N 0.328 120.785 120.500 -0.072 0.000 2.115 203 R HA 0.026 4.364 4.340 -0.004 0.000 0.226 203 R C 2.139 178.412 176.300 -0.046 0.000 1.100 203 R CA 0.826 56.901 56.100 -0.042 0.000 0.980 203 R CB -0.394 29.904 30.300 -0.003 0.000 0.875 203 R HN 0.230 8.500 8.270 -0.000 0.000 0.445 204 V N 1.241 121.053 119.914 -0.171 0.000 2.270 204 V HA -0.231 3.887 4.120 -0.004 0.000 0.245 204 V C 2.477 178.384 176.094 -0.311 0.000 1.043 204 V CA 1.736 63.865 62.300 -0.285 0.000 1.014 204 V CB -0.449 31.074 31.823 -0.500 0.000 0.645 204 V HN 0.334 8.524 8.190 -0.000 0.000 0.447 205 E N 0.662 120.486 120.200 -0.628 0.000 2.070 205 E HA -0.299 4.048 4.350 -0.004 0.000 0.197 205 E C 2.418 178.863 176.600 -0.259 0.000 1.004 205 E CA 2.045 58.021 56.400 -0.707 0.000 0.805 205 E CB -0.193 29.140 29.700 -0.612 0.000 0.744 205 E HN 0.501 8.861 8.360 -0.000 0.000 0.451 206 R N -0.238 120.171 120.500 -0.151 0.000 2.092 206 R HA -0.071 4.266 4.340 -0.004 0.000 0.231 206 R C 2.359 178.652 176.300 -0.012 0.000 1.119 206 R CA 1.280 57.342 56.100 -0.065 0.000 0.970 206 R CB -0.257 30.014 30.300 -0.049 0.000 0.864 206 R HN 0.180 8.450 8.270 -0.000 0.000 0.440 207 A N 0.830 123.661 122.820 0.017 0.000 1.933 207 A HA -0.134 4.183 4.320 -0.004 0.000 0.218 207 A C 2.094 179.710 177.584 0.054 0.000 1.175 207 A CA 1.271 53.340 52.037 0.053 0.000 0.628 207 A CB -0.422 18.644 19.000 0.111 0.000 0.814 207 A HN 0.339 8.489 8.150 -0.000 0.000 0.444 208 I N -1.473 119.116 120.570 0.033 0.000 2.202 208 I HA -0.207 3.960 4.170 -0.004 0.000 0.242 208 I C 2.712 178.778 176.117 -0.085 0.000 1.091 208 I CA 1.476 62.768 61.300 -0.015 0.000 1.368 208 I CB -0.252 37.758 38.000 0.015 0.000 1.058 208 I HN 0.278 8.488 8.210 -0.000 0.000 0.410 209 R N -0.032 120.426 120.500 -0.070 0.000 2.096 209 R HA -0.259 4.079 4.340 -0.004 0.000 0.235 209 R C 2.433 178.693 176.300 -0.067 0.000 1.127 209 R CA 1.766 57.813 56.100 -0.089 0.000 0.968 209 R CB -0.365 29.901 30.300 -0.057 0.000 0.861 209 R HN 0.424 8.694 8.270 -0.000 0.000 0.440 210 H N -0.357 118.654 119.070 -0.097 0.000 2.321 210 H HA -0.040 4.515 4.556 -0.002 0.000 0.300 210 H C 1.708 176.981 175.328 -0.092 0.000 1.087 210 H CA 2.083 58.082 56.048 -0.082 0.000 1.319 210 H CB -0.223 29.497 29.762 -0.071 0.000 1.379 210 H HN 0.289 8.569 8.280 -0.000 0.000 0.501 211 A N 0.775 123.500 122.820 -0.158 0.000 1.908 211 A HA -0.139 4.179 4.320 -0.004 0.000 0.218 211 A C 2.581 180.018 177.584 -0.245 0.000 1.181 211 A CA 1.812 53.725 52.037 -0.206 0.000 0.627 211 A CB -0.888 18.054 19.000 -0.098 0.000 0.818 211 A HN 0.556 8.706 8.150 -0.000 0.000 0.445 212 I N -0.822 119.564 120.570 -0.307 0.000 2.252 212 I HA -0.230 3.938 4.170 -0.004 0.000 0.245 212 I C 2.548 178.594 176.117 -0.118 0.000 1.102 212 I CA 1.759 62.855 61.300 -0.340 0.000 1.385 212 I CB -0.308 37.380 38.000 -0.521 0.000 1.064 212 I HN 0.429 8.639 8.210 -0.000 0.000 0.414 213 E N 1.107 121.215 120.200 -0.154 0.000 2.077 213 E HA -0.170 4.177 4.350 -0.004 0.000 0.193 213 E C 2.108 178.673 176.600 -0.058 0.000 0.989 213 E CA 1.462 57.813 56.400 -0.082 0.000 0.800 213 E CB -0.218 29.420 29.700 -0.104 0.000 0.746 213 E HN 0.237 8.597 8.360 -0.000 0.000 0.452 214 V N 0.790 120.589 119.914 -0.193 0.000 2.295 214 V HA -0.266 3.851 4.120 -0.004 0.000 0.246 214 V C 2.386 178.456 176.094 -0.039 0.000 1.049 214 V CA 1.901 64.104 62.300 -0.161 0.000 1.024 214 V CB -0.973 30.676 31.823 -0.291 0.000 0.648 214 V HN 0.484 8.674 8.190 -0.000 0.000 0.447 215 A N -1.092 121.733 122.820 0.008 0.000 1.902 215 A HA -0.225 4.092 4.320 -0.004 0.000 0.217 215 A C 2.138 179.773 177.584 0.085 0.000 1.181 215 A CA 1.679 53.757 52.037 0.068 0.000 0.623 215 A CB -0.686 18.409 19.000 0.157 0.000 0.818 215 A HN 0.670 8.820 8.150 -0.000 0.000 0.443 216 W N 1.175 122.449 121.300 -0.043 0.000 2.348 216 W HA -0.230 4.426 4.660 -0.005 0.000 0.324 216 W C 3.002 179.506 176.519 -0.026 0.000 1.209 216 W CA 2.488 59.821 57.345 -0.021 0.000 1.275 216 W CB -0.767 28.674 29.460 -0.031 0.000 1.175 216 W HN 0.540 8.720 8.180 -0.000 0.000 0.461 217 S N 1.072 116.880 115.700 0.180 0.000 2.420 217 S HA -0.191 4.276 4.470 -0.004 0.000 0.237 217 S C 1.089 175.692 174.600 0.005 0.000 1.023 217 S CA 0.972 59.219 58.200 0.078 0.000 0.991 217 S CB -0.728 62.509 63.200 0.060 0.000 0.792 217 S HN 0.252 8.562 8.310 -0.000 0.000 0.488 218 R N 2.443 122.933 120.500 -0.018 0.000 4.779 218 R HA 0.372 4.710 4.340 -0.004 0.000 0.217 218 R C 1.614 177.873 176.300 -0.068 0.000 1.934 218 R CA 0.237 56.314 56.100 -0.038 0.000 1.623 218 R CB -1.225 29.055 30.300 -0.034 0.000 1.364 218 R HN 0.515 8.785 8.270 -0.000 0.000 0.799 219 G N 2.469 111.224 108.800 -0.075 0.000 2.629 219 G HA2 -0.489 3.469 3.960 -0.004 0.000 0.313 219 G HA3 -0.489 3.469 3.960 -0.004 0.000 0.313 219 G C 0.413 175.224 174.900 -0.149 0.000 1.217 219 G CA 0.737 45.781 45.100 -0.093 0.000 0.994 219 G HN 0.636 8.926 8.290 -0.000 0.000 0.549 220 N N -1.095 117.534 118.700 -0.119 0.000 2.650 220 N HA -0.236 4.501 4.740 -0.004 0.000 0.249 220 N C 1.261 176.655 175.510 -0.193 0.000 1.155 220 N CA 1.342 54.308 53.050 -0.139 0.000 0.747 220 N CB -0.618 37.784 38.487 -0.142 0.000 1.132 220 N HN 1.457 9.837 8.380 -0.000 0.000 0.564 221 L N -1.014 120.094 121.223 -0.193 0.000 2.627 221 L HA 0.175 4.512 4.340 -0.004 0.000 0.233 221 L C 1.058 177.855 176.870 -0.122 0.000 1.144 221 L CA 1.117 55.825 54.840 -0.219 0.000 0.892 221 L CB 0.154 42.102 42.059 -0.186 0.000 1.039 221 L HN 0.151 8.381 8.230 -0.000 0.000 0.442 222 E N -2.001 118.145 120.200 -0.089 0.000 2.490 222 E HA 0.176 4.524 4.350 -0.004 0.000 0.209 222 E C 1.581 178.149 176.600 -0.055 0.000 0.971 222 E CA 0.507 56.878 56.400 -0.048 0.000 0.988 222 E CB 0.128 29.809 29.700 -0.031 0.000 1.029 222 E HN 0.326 8.686 8.360 -0.000 0.000 0.496 223 S N 0.157 115.809 115.700 -0.079 0.000 2.524 223 S HA 0.229 4.697 4.470 -0.004 0.000 0.216 223 S C 1.634 176.182 174.600 -0.086 0.000 0.987 223 S CA 0.014 58.167 58.200 -0.079 0.000 0.909 223 S CB 0.057 63.208 63.200 -0.082 0.000 0.781 223 S HN 0.169 8.479 8.310 -0.000 0.000 0.521 224 I N 0.660 121.173 120.570 -0.094 0.000 2.585 224 I HA -0.050 4.118 4.170 -0.004 0.000 0.254 224 I C 2.516 178.650 176.117 0.028 0.000 1.129 224 I CA 0.612 61.889 61.300 -0.039 0.000 1.455 224 I CB -0.107 37.771 38.000 -0.202 0.000 1.111 224 I HN 0.264 8.474 8.210 -0.000 0.000 0.433 225 S N 0.490 116.189 115.700 -0.002 0.000 2.368 225 S HA -0.189 4.279 4.470 -0.004 0.000 0.225 225 S C 2.137 176.742 174.600 0.007 0.000 1.030 225 S CA 1.953 60.177 58.200 0.041 0.000 0.999 225 S CB -0.341 62.894 63.200 0.059 0.000 0.844 225 S HN 0.548 8.858 8.310 -0.000 0.000 0.459 226 S N 0.091 115.767 115.700 -0.041 0.000 2.607 226 S HA 0.213 4.680 4.470 -0.004 0.000 0.224 226 S C 1.496 176.002 174.600 -0.156 0.000 0.969 226 S CA 0.293 58.450 58.200 -0.071 0.000 0.927 226 S CB -0.308 62.854 63.200 -0.063 0.000 0.772 226 S HN 0.541 8.851 8.310 -0.000 0.000 0.533 227 L N -1.589 119.478 121.223 -0.259 0.000 2.349 227 L HA 0.433 4.770 4.340 -0.004 0.000 0.200 227 L C 1.137 177.590 176.870 -0.695 0.000 1.064 227 L CA 0.642 55.115 54.840 -0.611 0.000 0.821 227 L CB 0.036 41.472 42.059 -1.038 0.000 1.027 227 L HN 0.304 8.534 8.230 -0.000 0.000 0.476 228 F N -0.325 119.628 119.950 0.005 0.000 2.729 228 F HA 0.492 5.017 4.527 -0.004 0.000 0.315 228 F C 0.943 176.764 175.800 0.035 0.000 1.102 228 F CA -0.049 57.963 58.000 0.019 0.000 1.204 228 F CB 0.839 39.863 39.000 0.040 0.000 1.052 228 F HN 0.045 8.345 8.300 -0.000 0.000 0.551 229 G N 0.338 109.233 108.800 0.158 0.000 2.699 229 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.686 229 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.686 229 G C -0.125 174.882 174.900 0.177 0.000 1.301 229 G CA -0.279 44.913 45.100 0.154 0.000 0.816 229 G HN 0.146 8.436 8.290 -0.000 0.000 0.595 230 Y N 0.610 120.945 120.300 0.058 0.000 2.128 230 Y HA -0.106 4.442 4.550 -0.003 0.000 0.284 230 Y C 3.137 179.078 175.900 0.068 0.000 1.154 230 Y CA 3.278 61.409 58.100 0.051 0.000 1.149 230 Y CB -0.406 38.075 38.460 0.033 0.000 0.976 230 Y HN 0.692 8.972 8.280 -0.000 0.000 0.505 231 T N -0.169 114.385 114.554 -0.000 0.000 2.708 231 T HA -0.188 4.159 4.350 -0.004 0.000 0.266 231 T C 2.075 176.741 174.700 -0.057 0.000 1.037 231 T CA 1.818 63.877 62.100 -0.068 0.000 1.146 231 T CB -0.764 68.145 68.868 0.068 0.000 0.865 231 T HN 0.214 8.454 8.240 -0.000 0.000 0.435 232 V N 1.139 121.075 119.914 0.037 0.000 2.287 232 V HA -0.199 3.918 4.120 -0.004 0.000 0.248 232 V C 2.696 178.863 176.094 0.122 0.000 1.053 232 V CA 2.061 64.417 62.300 0.094 0.000 1.027 232 V CB -0.918 30.999 31.823 0.158 0.000 0.646 232 V HN 0.483 8.673 8.190 -0.000 0.000 0.447 233 S N -0.322 115.408 115.700 0.049 0.000 2.365 233 S HA -0.153 4.314 4.470 -0.004 0.000 0.225 233 S C 1.320 175.884 174.600 -0.061 0.000 1.039 233 S CA 1.896 60.088 58.200 -0.013 0.000 1.033 233 S CB -0.154 62.999 63.200 -0.078 0.000 0.887 233 S HN 0.390 8.700 8.310 -0.000 0.000 0.447 234 V N 1.774 121.562 119.914 -0.210 0.000 3.063 234 V HA 0.312 4.429 4.120 -0.004 0.000 0.379 234 V C 0.360 176.419 176.094 -0.059 0.000 1.310 234 V CA -0.133 62.061 62.300 -0.176 0.000 1.333 234 V CB -0.105 31.500 31.823 -0.364 0.000 1.331 234 V HN 0.391 8.581 8.190 -0.000 0.000 0.527 235 S N 2.031 117.758 115.700 0.046 0.000 2.455 235 S HA 0.131 4.599 4.470 -0.004 0.000 0.278 235 S C 1.646 176.289 174.600 0.072 0.000 1.216 235 S CA -0.463 57.767 58.200 0.050 0.000 1.055 235 S CB 0.510 63.746 63.200 0.060 0.000 0.939 235 S HN 0.722 9.032 8.310 -0.000 0.000 0.494 236 K N 3.905 124.323 120.400 0.030 0.000 2.160 236 K HA -0.091 4.227 4.320 -0.004 0.000 0.206 236 K C 0.522 177.135 176.600 0.021 0.000 1.047 236 K CA 1.400 57.706 56.287 0.031 0.000 0.930 236 K CB -0.264 32.244 32.500 0.014 0.000 0.720 236 K HN 0.555 8.805 8.250 -0.000 0.000 0.450 237 A N 2.597 125.409 122.820 -0.014 0.000 2.258 237 A HA 0.242 4.560 4.320 -0.004 0.000 0.316 237 A C -0.486 176.990 177.584 -0.181 0.000 1.279 237 A CA -0.871 51.122 52.037 -0.073 0.000 0.876 237 A CB 0.654 19.610 19.000 -0.074 0.000 1.170 237 A HN 0.386 8.536 8.150 -0.000 0.000 0.520 238 K N 4.222 124.435 120.400 -0.312 0.000 2.469 238 K HA 0.148 4.466 4.320 -0.004 0.000 0.274 238 K C -2.231 174.015 176.600 -0.590 0.000 0.983 238 K CA -0.690 55.136 56.287 -0.770 0.000 0.974 238 K CB 0.291 32.376 32.500 -0.692 0.000 0.913 238 K HN 0.399 8.649 8.250 -0.000 0.000 0.493 239 P HA -0.019 4.401 4.420 -0.000 0.000 0.268 239 P C -0.348 176.788 177.300 -0.273 0.000 1.205 239 P CA -0.195 62.665 63.100 -0.400 0.000 0.771 239 P CB 0.569 32.057 31.700 -0.354 0.000 0.858 240 T N -0.149 114.311 114.554 -0.157 0.000 2.748 240 T HA 0.042 4.390 4.350 -0.004 0.000 0.304 240 T C 1.335 176.008 174.700 -0.045 0.000 1.041 240 T CA -0.173 61.870 62.100 -0.094 0.000 1.033 240 T CB 0.075 68.911 68.868 -0.053 0.000 0.995 240 T HN 0.183 8.423 8.240 -0.000 0.000 0.536 241 N N 0.862 119.559 118.700 -0.004 0.000 2.069 241 N HA -0.137 4.600 4.740 -0.004 0.000 0.191 241 N C 2.271 177.854 175.510 0.122 0.000 1.031 241 N CA 1.863 54.951 53.050 0.063 0.000 0.852 241 N CB -0.819 37.750 38.487 0.138 0.000 1.018 241 N HN 0.837 9.217 8.380 -0.000 0.000 0.423 242 S N 0.315 116.064 115.700 0.081 0.000 2.402 242 S HA -0.041 4.426 4.470 -0.004 0.000 0.229 242 S C 1.702 176.321 174.600 0.032 0.000 1.021 242 S CA 0.843 59.075 58.200 0.053 0.000 0.974 242 S CB -0.228 62.981 63.200 0.016 0.000 0.800 242 S HN 0.296 8.606 8.310 -0.000 0.000 0.484 243 E N 0.163 120.368 120.200 0.010 0.000 2.077 243 E HA -0.071 4.277 4.350 -0.004 0.000 0.193 243 E C 1.709 178.295 176.600 -0.023 0.000 0.989 243 E CA 1.449 57.833 56.400 -0.027 0.000 0.800 243 E CB -0.318 29.342 29.700 -0.068 0.000 0.746 243 E HN 0.702 9.062 8.360 -0.000 0.000 0.452 244 F N 1.180 121.047 119.950 -0.138 0.000 2.113 244 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 244 F C 2.003 177.765 175.800 -0.063 0.000 1.103 244 F CA 1.301 59.218 58.000 -0.138 0.000 1.248 244 F CB -0.046 38.884 39.000 -0.116 0.000 0.999 244 F HN -0.094 8.206 8.300 -0.000 0.000 0.475 245 I N 0.395 121.102 120.570 0.229 0.000 2.208 245 I HA -0.326 3.842 4.170 -0.004 0.000 0.245 245 I C 2.684 178.803 176.117 0.004 0.000 1.097 245 I CA 1.252 62.631 61.300 0.131 0.000 1.363 245 I CB -0.884 37.218 38.000 0.171 0.000 1.051 245 I HN 0.270 8.480 8.210 -0.000 0.000 0.413 246 A N 0.287 123.100 122.820 -0.010 0.000 1.933 246 A HA -0.213 4.104 4.320 -0.004 0.000 0.218 246 A C 2.335 179.885 177.584 -0.056 0.000 1.175 246 A CA 1.607 53.628 52.037 -0.026 0.000 0.628 246 A CB -0.521 18.462 19.000 -0.029 0.000 0.814 246 A HN 0.332 8.482 8.150 -0.000 0.000 0.444 247 M N -0.949 118.564 119.600 -0.144 0.000 2.099 247 M HA -0.110 4.367 4.480 -0.004 0.000 0.262 247 M C 2.249 178.517 176.300 -0.052 0.000 1.067 247 M CA 1.756 56.944 55.300 -0.187 0.000 1.124 247 M CB -0.290 31.982 32.600 -0.547 0.000 1.353 247 M HN 0.390 8.680 8.290 -0.000 0.000 0.410 248 V N -0.035 119.788 119.914 -0.152 0.000 2.427 248 V HA -0.148 3.970 4.120 -0.004 0.000 0.248 248 V C 2.211 178.334 176.094 0.048 0.000 1.051 248 V CA 1.960 64.263 62.300 0.004 0.000 1.048 248 V CB -0.770 30.993 31.823 -0.100 0.000 0.666 248 V HN 0.397 8.587 8.190 -0.000 0.000 0.456 249 A N 0.189 123.032 122.820 0.038 0.000 1.883 249 A HA -0.304 4.014 4.320 -0.004 0.000 0.217 249 A C 2.024 179.680 177.584 0.120 0.000 1.186 249 A CA 2.405 54.508 52.037 0.109 0.000 0.624 249 A CB -1.146 17.909 19.000 0.092 0.000 0.822 249 A HN 0.709 8.859 8.150 -0.000 0.000 0.444 250 D N -0.685 119.755 120.400 0.068 0.000 2.123 250 D HA -0.197 4.441 4.640 -0.004 0.000 0.196 250 D C 1.941 178.290 176.300 0.081 0.000 0.992 250 D CA 1.784 55.819 54.000 0.058 0.000 0.833 250 D CB -0.108 40.715 40.800 0.039 0.000 0.954 250 D HN 0.363 8.733 8.370 -0.000 0.000 0.455 251 K N -0.144 120.322 120.400 0.110 0.000 2.097 251 K HA -0.032 4.285 4.320 -0.004 0.000 0.206 251 K C 2.124 178.757 176.600 0.054 0.000 1.049 251 K CA 0.984 57.321 56.287 0.084 0.000 0.933 251 K CB -0.318 32.251 32.500 0.115 0.000 0.717 251 K HN 0.240 8.490 8.250 -0.000 0.000 0.442 252 L N -0.290 120.985 121.223 0.088 0.000 2.109 252 L HA -0.024 4.313 4.340 -0.004 0.000 0.207 252 L C 2.723 179.718 176.870 0.207 0.000 1.086 252 L CA 1.196 56.093 54.840 0.096 0.000 0.760 252 L CB -0.360 41.722 42.059 0.037 0.000 0.910 252 L HN 0.201 8.431 8.230 -0.000 0.000 0.437 253 R N 0.073 120.722 120.500 0.247 0.000 2.092 253 R HA -0.132 4.205 4.340 -0.004 0.000 0.231 253 R C 1.975 178.324 176.300 0.081 0.000 1.119 253 R CA 1.088 57.284 56.100 0.160 0.000 0.970 253 R CB 0.026 30.325 30.300 -0.002 0.000 0.864 253 R HN 0.158 8.428 8.270 -0.000 0.000 0.440 254 L N 0.808 122.065 121.223 0.057 0.000 2.554 254 L HA 0.100 4.438 4.340 -0.004 0.000 0.226 254 L C 0.326 177.203 176.870 0.013 0.000 1.137 254 L CA 0.883 55.741 54.840 0.031 0.000 0.863 254 L CB -0.348 41.721 42.059 0.018 0.000 0.985 254 L HN 0.102 8.332 8.230 -0.000 0.000 0.451 255 E N -0.998 119.212 120.200 0.016 0.000 2.283 255 E HA 0.140 4.488 4.350 -0.004 0.000 0.267 255 E C -0.465 176.172 176.600 0.061 0.000 1.045 255 E CA -0.289 56.085 56.400 -0.043 0.000 0.884 255 E CB 0.502 30.180 29.700 -0.038 0.000 1.106 255 E HN 0.304 8.664 8.360 -0.000 0.000 0.408 256 H N 2.472 121.552 119.070 0.017 0.000 2.803 256 H HA 0.250 4.803 4.556 -0.004 0.000 0.330 256 H C 0.022 175.361 175.328 0.019 0.000 1.057 256 H CA -0.064 55.994 56.048 0.017 0.000 1.458 256 H CB 0.597 30.364 29.762 0.009 0.000 1.470 256 H HN 0.357 8.637 8.280 -0.000 0.000 0.560 257 K N 1.447 121.937 120.400 0.150 0.000 2.533 257 K HA 0.673 4.991 4.320 -0.004 0.000 0.284 257 K C -0.763 175.872 176.600 0.058 0.000 1.025 257 K CA -0.692 55.648 56.287 0.089 0.000 0.900 257 K CB 1.660 34.213 32.500 0.089 0.000 1.519 257 K HN 0.668 8.918 8.250 -0.000 0.000 0.432 258 A N 0.000 122.847 122.820 0.045 0.000 2.254 258 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 258 A CA 0.000 52.057 52.037 0.034 0.000 0.836 258 A CB 0.000 19.027 19.000 0.045 0.000 0.831 258 A HN 0.000 8.150 8.150 -0.000 0.000 0.486