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 2jqf_1_S DATA FIRST_RESID 229 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMCLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYDQEPL NGEWKAKVQR KLK 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 229 M HA 0.000 4.377 4.480 -0.172 0.000 0.227 229 M C 0.000 176.263 176.300 -0.062 0.000 1.140 229 M CA 0.000 55.154 55.300 -0.244 0.000 0.988 229 M CB 0.000 32.275 32.600 -0.542 0.000 1.302 230 E N 2.272 122.450 120.200 -0.037 0.000 2.231 230 E HA 0.685 5.255 4.350 0.064 -0.183 0.277 230 E C -0.897 175.726 176.600 0.039 0.000 0.999 230 E CA -1.350 55.063 56.400 0.022 0.000 0.827 230 E CB 1.715 31.398 29.700 -0.028 0.000 1.101 230 E HN 0.058 8.380 8.360 -0.064 0.000 0.393 231 L N 4.735 126.026 121.223 0.113 0.000 2.401 231 L HA 0.392 4.678 4.340 -0.090 0.000 0.266 231 L C -1.016 175.857 176.870 0.006 0.000 0.991 231 L CA -1.081 53.766 54.840 0.013 0.000 0.818 231 L CB 3.932 46.004 42.059 0.021 0.000 1.321 231 L HN 0.386 8.737 8.230 0.203 0.000 0.413 232 T N 5.858 120.375 114.554 -0.061 0.000 2.782 232 T HA 0.180 4.639 4.350 -0.060 -0.145 0.298 232 T C 0.231 174.893 174.700 -0.063 0.000 0.944 232 T CA 0.527 62.589 62.100 -0.063 0.000 1.001 232 T CB -0.162 68.664 68.868 -0.069 0.000 0.932 232 T HN 0.466 8.642 8.240 -0.107 0.000 0.524 233 L N 5.998 127.178 121.223 -0.071 0.000 2.435 233 L HA -0.184 4.298 4.340 0.062 -0.105 0.258 233 L C 2.322 179.135 176.870 -0.096 0.000 1.257 233 L CA 1.037 55.844 54.840 -0.054 0.000 0.823 233 L CB 0.062 42.011 42.059 -0.184 0.000 1.111 233 L HN -0.286 7.896 8.230 -0.081 0.000 0.543 234 Y N 0.422 120.706 120.300 -0.026 0.000 2.242 234 Y HA -0.322 4.220 4.550 -0.013 0.000 0.291 234 Y C 0.763 176.664 175.900 0.003 0.000 1.137 234 Y CA 2.412 60.510 58.100 -0.004 0.000 1.181 234 Y CB -0.434 38.061 38.460 0.059 0.000 0.989 234 Y HN 0.406 8.871 8.280 0.309 0.000 0.527 235 N N -1.556 116.415 118.700 -1.216 0.000 2.550 235 N HA -0.122 4.390 4.740 -0.380 0.000 0.186 235 N C 0.910 176.228 175.510 -0.320 0.000 1.110 235 N CA -0.258 52.371 53.050 -0.703 0.000 0.912 235 N CB -0.805 37.143 38.487 -0.898 0.000 0.968 235 N HN -0.281 6.880 8.380 -2.011 0.013 0.448 236 G N -0.282 108.359 108.800 -0.265 0.000 2.234 236 G HA2 -0.473 3.420 3.960 -0.112 0.000 0.235 236 G HA3 -0.473 3.417 3.960 -0.118 0.000 0.235 236 G C -0.638 174.173 174.900 -0.149 0.000 0.997 236 G CA -0.265 44.746 45.100 -0.149 0.000 0.623 236 G HN -0.386 7.519 8.290 -0.311 0.199 0.514 237 E N 1.404 121.485 120.200 -0.198 0.000 2.467 237 E HA -0.195 4.079 4.350 -0.128 0.000 0.264 237 E C -1.008 175.513 176.600 -0.130 0.000 1.020 237 E CA 0.574 56.877 56.400 -0.161 0.000 0.945 237 E CB 0.828 30.408 29.700 -0.201 0.000 0.942 237 E HN -0.023 8.403 8.360 -0.274 -0.231 0.449 238 K N 3.161 123.498 120.400 -0.104 0.000 2.213 238 K HA 0.266 4.686 4.320 -0.061 -0.137 0.270 238 K C -0.660 175.880 176.600 -0.100 0.000 1.002 238 K CA -0.686 55.554 56.287 -0.080 0.000 0.868 238 K CB 1.061 33.521 32.500 -0.068 0.000 1.093 238 K HN 0.125 8.315 8.250 -0.100 0.000 0.454 239 K N 5.941 126.295 120.400 -0.077 0.000 2.422 239 K HA 0.305 4.474 4.320 -0.253 0.000 0.251 239 K C -1.756 174.677 176.600 -0.277 0.000 0.933 239 K CA -0.953 55.200 56.287 -0.223 0.000 0.798 239 K CB 3.672 36.015 32.500 -0.261 0.000 1.238 239 K HN 0.042 8.295 8.250 0.005 0.000 0.428 240 T N 6.024 120.296 114.554 -0.470 0.000 2.795 240 T HA 0.305 4.694 4.350 -0.170 -0.141 0.282 240 T C -1.273 172.972 174.700 -0.758 0.000 0.980 240 T CA -0.108 61.739 62.100 -0.421 0.000 1.012 240 T CB 1.041 69.698 68.868 -0.352 0.000 0.936 240 T HN 0.275 8.234 8.240 -0.468 0.000 0.457 241 F N 6.130 125.964 119.950 -0.193 0.000 2.495 241 F HA 0.114 4.667 4.527 0.043 0.000 0.327 241 F C -0.886 174.861 175.800 -0.089 0.000 1.103 241 F CA -0.632 57.368 58.000 0.000 0.000 0.949 241 F CB 2.699 41.911 39.000 0.353 0.000 1.142 241 F HN 0.185 8.564 8.300 0.132 0.000 0.457 242 Y N 2.850 123.405 120.300 0.425 0.000 2.432 242 Y HA 0.076 4.661 4.550 0.059 0.000 0.322 242 Y C 0.079 176.124 175.900 0.242 0.000 1.246 242 Y CA -0.951 57.206 58.100 0.094 0.000 1.268 242 Y CB 1.637 39.902 38.460 -0.325 0.000 1.276 242 Y HN 0.084 8.619 8.280 0.426 0.000 0.499 243 S N 0.443 116.351 115.700 0.347 0.000 2.616 243 S HA 0.037 4.815 4.470 0.514 0.000 0.277 243 S C -0.958 173.730 174.600 0.146 0.000 1.234 243 S CA 0.206 58.615 58.200 0.348 0.000 1.028 243 S CB 1.292 64.676 63.200 0.306 0.000 0.988 243 S HN 0.028 8.501 8.310 0.272 0.000 0.522 244 R N 2.741 123.312 120.500 0.120 0.000 2.513 244 R HA 0.491 4.817 4.340 -0.023 0.000 0.301 244 R C -2.989 173.316 176.300 0.008 0.000 0.968 244 R CA -3.317 52.795 56.100 0.020 0.000 0.872 244 R CB 1.935 32.242 30.300 0.012 0.000 1.177 244 R HN 0.480 8.734 8.270 0.158 0.111 0.444 245 P HA 0.050 4.600 4.420 0.009 -0.124 0.274 245 P C -1.728 175.555 177.300 -0.029 0.000 1.246 245 P CA -1.015 62.080 63.100 -0.009 0.000 0.795 245 P CB 0.642 32.336 31.700 -0.011 0.000 1.006 246 N N 0.417 119.104 118.700 -0.022 0.000 2.617 246 N HA 0.057 4.985 4.740 -0.048 -0.217 0.263 246 N C -0.873 174.612 175.510 -0.041 0.000 1.074 246 N CA -0.483 52.548 53.050 -0.032 0.000 0.841 246 N CB 0.349 38.826 38.487 -0.018 0.000 1.221 246 N HN 0.214 8.586 8.380 -0.013 0.000 0.529 247 N N 3.114 121.786 118.700 -0.046 0.000 2.332 247 N HA 0.149 4.786 4.740 -0.172 0.000 0.190 247 N C 0.121 175.383 175.510 -0.414 0.000 1.117 247 N CA 0.881 53.802 53.050 -0.214 0.000 0.883 247 N CB 1.253 39.598 38.487 -0.236 0.000 1.089 247 N HN 0.343 8.798 8.380 0.028 -0.058 0.480 248 H N -0.730 118.337 119.070 -0.006 0.000 2.502 248 H HA 0.163 4.752 4.556 0.055 0.000 0.268 248 H C -1.316 174.048 175.328 0.059 0.000 1.177 248 H CA -0.521 55.550 56.048 0.037 0.000 0.961 248 H CB -0.386 29.400 29.762 0.040 0.000 1.737 248 H HN -0.683 7.814 8.280 0.125 -0.142 0.569 249 D N -2.204 118.255 120.400 0.098 0.000 2.737 249 D HA -0.407 4.333 4.640 0.098 -0.042 0.233 249 D C -0.788 175.593 176.300 0.136 0.000 1.155 249 D CA 1.649 55.728 54.000 0.132 0.000 0.667 249 D CB -1.687 39.219 40.800 0.177 0.000 1.060 249 D HN -0.050 8.318 8.370 0.029 0.019 0.427 250 N N -4.318 114.340 118.700 -0.069 0.000 2.346 250 N HA -0.136 4.150 4.740 -0.757 0.000 0.225 250 N C 0.322 175.409 175.510 -0.704 0.000 1.144 250 N CA -0.072 52.643 53.050 -0.559 0.000 0.837 250 N CB -0.419 37.779 38.487 -0.482 0.000 1.069 250 N HN -0.570 7.929 8.380 -0.039 -0.142 0.487 251 A N 1.257 123.907 122.820 -0.283 0.000 1.917 251 A HA -0.217 4.003 4.320 -0.166 0.000 0.219 251 A C 1.679 179.101 177.584 -0.269 0.000 1.182 251 A CA 3.030 54.959 52.037 -0.180 0.000 0.633 251 A CB -0.444 18.585 19.000 0.050 0.000 0.819 251 A HN 0.393 8.394 8.150 -0.068 0.108 0.448 252 W N -6.049 115.192 121.300 -0.097 0.000 2.374 252 W HA -0.319 4.262 4.660 -0.132 0.000 0.288 252 W C 0.744 177.159 176.519 -0.172 0.000 1.218 252 W CA 1.079 58.349 57.345 -0.125 0.000 1.245 252 W CB -1.111 28.292 29.460 -0.095 0.000 1.126 252 W HN 0.017 8.198 8.180 0.009 0.004 0.545 253 L N 2.619 123.030 121.223 -1.354 0.000 2.044 253 L HA -0.408 3.383 4.340 -0.914 0.000 0.205 253 L C 1.656 178.115 176.870 -0.686 0.000 1.075 253 L CA 3.215 57.294 54.840 -1.268 0.000 0.747 253 L CB -0.087 40.857 42.059 -1.858 0.000 0.903 253 L HN -0.660 6.060 8.230 -2.304 0.127 0.435 254 N N -0.623 117.749 118.700 -0.547 0.000 2.104 254 N HA -0.439 4.143 4.740 -0.262 0.000 0.190 254 N C 2.215 177.593 175.510 -0.219 0.000 1.024 254 N CA 3.197 56.069 53.050 -0.297 0.000 0.853 254 N CB -0.736 37.627 38.487 -0.206 0.000 1.008 254 N HN -0.007 7.993 8.380 -0.634 0.000 0.424 255 A N 0.596 123.292 122.820 -0.207 0.000 1.883 255 A HA -0.318 3.969 4.320 -0.055 0.000 0.217 255 A C 1.734 179.174 177.584 -0.239 0.000 1.186 255 A CA 3.213 55.167 52.037 -0.139 0.000 0.624 255 A CB -0.423 18.523 19.000 -0.090 0.000 0.822 255 A HN -0.337 7.666 8.150 -0.238 0.005 0.444 256 I N -1.643 118.762 120.570 -0.276 0.000 2.226 256 I HA -0.571 3.470 4.170 -0.215 0.000 0.245 256 I C 1.980 177.740 176.117 -0.596 0.000 1.100 256 I CA 3.988 65.063 61.300 -0.375 0.000 1.374 256 I CB -0.173 37.584 38.000 -0.405 0.000 1.057 256 I HN -0.662 7.396 8.210 -0.252 0.000 0.413 257 L N -0.962 119.918 121.223 -0.571 0.000 2.046 257 L HA -0.536 3.428 4.340 -0.626 0.000 0.208 257 L C 2.269 178.923 176.870 -0.359 0.000 1.077 257 L CA 3.554 58.103 54.840 -0.485 0.000 0.747 257 L CB -0.566 41.319 42.059 -0.290 0.000 0.896 257 L HN 0.139 8.062 8.230 -0.512 0.000 0.432 258 Q N -2.094 117.550 119.800 -0.261 0.000 2.046 258 Q HA -0.356 3.934 4.340 -0.082 0.000 0.200 258 Q C 2.631 178.363 176.000 -0.448 0.000 0.975 258 Q CA 2.736 58.425 55.803 -0.191 0.000 0.836 258 Q CB -0.075 28.673 28.738 0.018 0.000 0.896 258 Q HN -0.048 8.090 8.270 -0.221 0.000 0.428 259 L N 0.117 120.914 121.223 -0.710 0.000 2.079 259 L HA -0.340 3.352 4.340 -1.080 0.000 0.210 259 L C 1.816 178.704 176.870 0.029 0.000 1.081 259 L CA 3.200 57.685 54.840 -0.592 0.000 0.752 259 L CB -0.422 41.414 42.059 -0.372 0.000 0.896 259 L HN -0.110 7.750 8.230 -0.616 0.000 0.433 260 F N -1.644 118.187 119.950 -0.197 0.000 2.102 260 F HA -0.337 4.186 4.527 -0.005 0.000 0.298 260 F C 2.246 178.016 175.800 -0.051 0.000 1.105 260 F CA 2.847 60.808 58.000 -0.065 0.000 1.239 260 F CB -0.835 38.141 39.000 -0.040 0.000 0.991 260 F HN -0.189 8.176 8.300 0.275 0.100 0.474 261 R N -1.232 119.298 120.500 0.050 0.000 2.152 261 R HA -0.415 3.886 4.340 -0.065 0.000 0.232 261 R C 1.533 177.897 176.300 0.107 0.000 1.117 261 R CA 2.266 58.339 56.100 -0.045 0.000 0.981 261 R CB -0.725 29.415 30.300 -0.268 0.000 0.870 261 R HN -0.339 7.828 8.270 -0.047 0.075 0.451 262 Y N -0.747 119.652 120.300 0.166 0.000 2.220 262 Y HA -0.262 4.523 4.550 0.392 0.000 0.291 262 Y C 1.472 177.468 175.900 0.160 0.000 1.129 262 Y CA 3.482 61.753 58.100 0.286 0.000 1.161 262 Y CB 0.646 39.322 38.460 0.359 0.000 0.997 262 Y HN -0.564 7.789 8.280 0.336 0.128 0.522 263 V N -9.475 110.641 119.914 0.336 0.000 3.499 263 V HA 0.003 4.282 4.120 0.264 0.000 0.308 263 V C -1.169 174.972 176.094 0.079 0.000 1.319 263 V CA -0.234 62.185 62.300 0.199 0.000 1.194 263 V CB -0.746 31.140 31.823 0.105 0.000 1.072 263 V HN -0.710 7.651 8.190 0.286 0.000 0.426 264 E N -1.660 118.575 120.200 0.059 0.000 2.393 264 E HA -0.422 3.938 4.350 0.016 0.000 0.169 264 E C -1.078 175.536 176.600 0.023 0.000 1.591 264 E CA 0.911 57.328 56.400 0.028 0.000 0.661 264 E CB -2.064 27.652 29.700 0.026 0.000 1.097 264 E HN -0.615 7.586 8.360 0.076 0.205 0.356 265 E N 1.016 121.226 120.200 0.017 0.000 2.102 265 E HA 0.361 4.695 4.350 -0.027 0.000 0.263 265 E C -1.188 175.497 176.600 0.141 0.000 0.894 265 E CA -4.080 52.311 56.400 -0.014 0.000 0.746 265 E CB 0.950 30.451 29.700 -0.332 0.000 1.129 265 E HN -0.353 7.944 8.360 0.048 0.091 0.416 266 P HA 0.043 4.571 4.420 0.180 0.000 0.245 266 P C 0.409 177.876 177.300 0.279 0.000 1.212 266 P CA 0.289 63.486 63.100 0.160 0.000 0.774 266 P CB 0.094 31.829 31.700 0.058 0.000 0.999 267 F N 1.946 121.953 119.950 0.094 0.000 2.010 267 F HA -0.328 4.183 4.527 -0.027 0.000 0.296 267 F C -0.180 175.646 175.800 0.042 0.000 1.146 267 F CA 2.239 60.248 58.000 0.017 0.000 1.181 267 F CB -0.309 38.696 39.000 0.008 0.000 0.965 267 F HN -0.845 7.706 8.300 0.333 -0.052 0.480 268 F N -5.485 114.744 119.950 0.464 0.000 2.873 268 F HA 0.019 4.537 4.527 -0.017 0.000 0.289 268 F C 0.379 176.196 175.800 0.029 0.000 1.206 268 F CA -1.112 56.913 58.000 0.042 0.000 1.401 268 F CB -1.035 37.822 39.000 -0.239 0.000 0.996 268 F HN -0.199 8.513 8.300 0.687 0.000 0.511 269 D N 2.860 123.468 120.400 0.348 0.000 2.194 269 D HA -0.199 4.611 4.640 0.283 0.000 0.204 269 D C 0.923 177.376 176.300 0.255 0.000 0.964 269 D CA 3.115 57.290 54.000 0.290 0.000 0.846 269 D CB 0.636 41.604 40.800 0.279 0.000 0.962 269 D HN -0.425 8.025 8.370 0.439 0.183 0.490 270 W N -4.638 116.776 121.300 0.190 0.000 2.961 270 W HA -0.013 4.711 4.660 0.108 0.000 0.240 270 W C -0.899 175.703 176.519 0.138 0.000 1.305 270 W CA 0.551 57.978 57.345 0.137 0.000 1.465 270 W CB -0.841 28.687 29.460 0.114 0.000 1.135 270 W HN -0.327 8.232 8.180 0.631 0.000 0.688 271 V N -2.204 117.350 119.914 -0.600 0.000 3.212 271 V HA -0.051 3.691 4.120 -0.630 0.000 0.244 271 V C 0.477 176.440 176.094 -0.219 0.000 1.151 271 V CA 0.477 62.394 62.300 -0.638 0.000 1.119 271 V CB 1.693 32.962 31.823 -0.923 0.000 0.838 271 V HN -0.987 6.736 8.190 -0.459 0.191 0.470 272 Y N 1.082 121.273 120.300 -0.181 0.000 2.286 272 Y HA -0.263 4.243 4.550 -0.074 0.000 0.293 272 Y C 0.902 176.797 175.900 -0.009 0.000 1.124 272 Y CA 2.654 60.726 58.100 -0.046 0.000 1.178 272 Y CB 1.058 39.550 38.460 0.053 0.000 1.010 272 Y HN -0.582 7.746 8.280 0.081 0.000 0.536 273 S N 0.170 115.909 115.700 0.065 0.000 2.979 273 S HA 0.126 4.440 4.470 -0.260 0.000 0.210 273 S C -1.305 173.242 174.600 -0.089 0.000 1.364 273 S CA -0.333 57.831 58.200 -0.059 0.000 1.208 273 S CB -0.597 62.668 63.200 0.109 0.000 1.167 273 S HN -0.653 7.751 8.310 0.157 0.000 0.519 274 S N 2.177 117.791 115.700 -0.143 0.000 2.536 274 S HA 0.436 4.878 4.470 -0.046 0.000 0.287 274 S C -1.580 172.945 174.600 -0.126 0.000 1.101 274 S CA -3.247 54.902 58.200 -0.086 0.000 0.950 274 S CB 1.354 64.530 63.200 -0.041 0.000 1.056 274 S HN -0.720 7.402 8.310 -0.208 0.063 0.481 275 P HA 0.131 4.477 4.420 -0.124 0.000 0.229 275 P C -0.772 176.490 177.300 -0.065 0.000 1.160 275 P CA 0.593 63.639 63.100 -0.090 0.000 0.777 275 P CB 0.369 32.031 31.700 -0.062 0.000 0.814 276 E N -0.223 119.951 120.200 -0.043 0.000 2.231 276 E HA 0.113 4.448 4.350 -0.026 0.000 0.277 276 E C -0.840 175.732 176.600 -0.047 0.000 0.999 276 E CA -1.347 55.037 56.400 -0.027 0.000 0.827 276 E CB 1.073 30.777 29.700 0.007 0.000 1.101 276 E HN -0.558 7.741 8.360 -0.034 0.040 0.393 277 N N 3.843 122.517 118.700 -0.043 0.000 2.406 277 N HA -0.139 4.545 4.740 -0.093 0.000 0.269 277 N C -0.399 175.071 175.510 -0.067 0.000 1.210 277 N CA 0.695 53.707 53.050 -0.063 0.000 0.966 277 N CB -0.400 38.066 38.487 -0.034 0.000 1.293 277 N HN 0.476 8.839 8.380 -0.028 0.000 0.491 278 L N 6.736 127.893 121.223 -0.111 0.000 2.851 278 L HA 0.376 4.697 4.340 -0.031 0.000 0.237 278 L C 0.486 177.247 176.870 -0.182 0.000 1.257 278 L CA -0.965 53.810 54.840 -0.109 0.000 1.061 278 L CB -1.401 40.564 42.059 -0.157 0.000 1.372 278 L HN 0.068 8.210 8.230 -0.146 0.000 0.493 279 T N 3.869 118.316 114.554 -0.179 0.000 2.614 279 T HA -0.417 3.748 4.350 -0.308 0.000 0.263 279 T C 1.169 175.740 174.700 -0.215 0.000 1.055 279 T CA 5.362 67.322 62.100 -0.233 0.000 1.162 279 T CB 0.065 68.826 68.868 -0.179 0.000 0.863 279 T HN -0.612 7.615 8.240 -0.138 -0.070 0.414 280 L N -0.839 120.257 121.223 -0.212 0.000 2.081 280 L HA -0.445 3.738 4.340 -0.261 0.000 0.212 280 L C 1.810 178.630 176.870 -0.082 0.000 1.080 280 L CA 3.792 58.507 54.840 -0.208 0.000 0.754 280 L CB -0.302 41.619 42.059 -0.230 0.000 0.893 280 L HN 0.186 8.291 8.230 -0.208 0.000 0.433 281 E N -1.683 118.505 120.200 -0.021 0.000 2.051 281 E HA -0.408 4.006 4.350 0.108 0.000 0.192 281 E C 1.849 178.533 176.600 0.140 0.000 0.991 281 E CA 3.091 59.554 56.400 0.105 0.000 0.799 281 E CB -0.971 28.850 29.700 0.202 0.000 0.748 281 E HN -0.201 8.123 8.360 -0.043 0.010 0.449 282 A N -1.032 121.810 122.820 0.036 0.000 1.978 282 A HA -0.264 4.236 4.320 0.301 0.000 0.220 282 A C 2.217 179.815 177.584 0.023 0.000 1.170 282 A CA 3.021 55.075 52.037 0.028 0.000 0.636 282 A CB -0.599 18.193 19.000 -0.347 0.000 0.810 282 A HN -0.278 7.829 8.150 -0.072 0.000 0.448 283 I N -1.514 119.032 120.570 -0.040 0.000 2.163 283 I HA -0.642 3.607 4.170 0.132 0.000 0.240 283 I C 1.495 177.627 176.117 0.024 0.000 1.081 283 I CA 4.105 65.413 61.300 0.013 0.000 1.353 283 I CB -0.313 37.627 38.000 -0.100 0.000 1.054 283 I HN -0.210 7.837 8.210 -0.095 0.106 0.407 284 K N 0.467 120.879 120.400 0.020 0.000 2.001 284 K HA -0.486 4.024 4.320 0.059 -0.155 0.214 284 K C 2.139 178.803 176.600 0.107 0.000 1.050 284 K CA 3.566 59.894 56.287 0.068 0.000 0.934 284 K CB -0.325 32.228 32.500 0.088 0.000 0.718 284 K HN -0.444 7.807 8.250 0.002 0.000 0.443 285 Q N -1.162 118.729 119.800 0.153 0.000 2.077 285 Q HA -0.331 4.099 4.340 0.151 0.000 0.206 285 Q C 2.584 178.689 176.000 0.175 0.000 0.989 285 Q CA 3.088 59.000 55.803 0.182 0.000 0.853 285 Q CB -0.181 28.723 28.738 0.275 0.000 0.907 285 Q HN -0.724 7.649 8.270 0.170 0.000 0.418 286 L N -1.596 119.740 121.223 0.188 0.000 2.042 286 L HA -0.489 3.967 4.340 0.193 0.000 0.210 286 L C 2.253 179.185 176.870 0.102 0.000 1.076 286 L CA 3.273 58.213 54.840 0.167 0.000 0.749 286 L CB -0.160 42.005 42.059 0.177 0.000 0.893 286 L HN -0.397 7.951 8.230 0.197 0.000 0.432 287 E N -0.554 119.690 120.200 0.074 0.000 2.110 287 E HA -0.320 4.161 4.350 0.025 -0.116 0.193 287 E C 3.014 179.656 176.600 0.069 0.000 0.988 287 E CA 2.963 59.394 56.400 0.050 0.000 0.804 287 E CB -0.246 29.484 29.700 0.050 0.000 0.745 287 E HN 0.127 8.461 8.360 0.077 0.073 0.458 288 D N -0.613 119.838 120.400 0.085 0.000 2.277 288 D HA -0.130 4.553 4.640 0.072 0.000 0.208 288 D C 1.503 177.859 176.300 0.092 0.000 0.962 288 D CA 2.767 56.816 54.000 0.083 0.000 0.865 288 D CB -0.235 40.617 40.800 0.087 0.000 0.939 288 D HN -0.165 8.158 8.370 0.095 0.104 0.510 289 L N -3.792 117.498 121.223 0.112 0.000 2.463 289 L HA 0.130 4.549 4.340 0.132 0.000 0.219 289 L C 0.895 177.839 176.870 0.123 0.000 1.088 289 L CA 1.436 56.356 54.840 0.133 0.000 0.849 289 L CB 1.185 43.344 42.059 0.165 0.000 1.012 289 L HN -0.450 7.692 8.230 0.116 0.158 0.468 290 T N -7.646 106.966 114.554 0.097 0.000 2.978 290 T HA 0.130 4.538 4.350 0.096 0.000 0.248 290 T C 1.156 175.888 174.700 0.053 0.000 1.018 290 T CA 0.065 62.212 62.100 0.079 0.000 1.026 290 T CB 2.451 71.356 68.868 0.061 0.000 1.032 290 T HN -0.152 8.141 8.240 0.089 0.000 0.485 291 G N 2.148 110.976 108.800 0.046 0.000 2.148 291 G HA2 -0.378 3.684 3.960 0.040 0.000 0.254 291 G HA3 -0.378 3.603 3.960 0.036 0.000 0.254 291 G C -0.793 174.117 174.900 0.016 0.000 0.981 291 G CA 0.591 45.712 45.100 0.035 0.000 0.670 291 G HN 0.069 8.266 8.290 0.054 0.125 0.528 292 L N -0.712 120.508 121.223 -0.004 0.000 2.343 292 L HA 0.107 4.430 4.340 -0.028 0.000 0.275 292 L C -0.171 176.669 176.870 -0.050 0.000 1.056 292 L CA -1.151 53.664 54.840 -0.040 0.000 0.804 292 L CB 0.960 42.970 42.059 -0.080 0.000 1.203 292 L HN -0.814 7.362 8.230 0.000 0.055 0.440 293 E N 2.383 122.558 120.200 -0.043 0.000 2.029 293 E HA -0.124 4.387 4.350 0.051 -0.130 0.276 293 E C -0.355 176.198 176.600 -0.079 0.000 1.163 293 E CA 0.018 56.415 56.400 -0.004 0.000 0.909 293 E CB -0.294 29.418 29.700 0.019 0.000 1.046 293 E HN 0.278 8.613 8.360 -0.043 0.000 0.406 294 L N 5.448 126.605 121.223 -0.110 0.000 3.048 294 L HA 0.221 4.325 4.340 -0.393 0.000 0.234 294 L C -1.016 175.825 176.870 -0.049 0.000 1.318 294 L CA -0.909 53.792 54.840 -0.233 0.000 1.109 294 L CB -0.683 41.176 42.059 -0.333 0.000 1.480 294 L HN -0.195 8.269 8.230 -0.059 -0.270 0.495 295 H N -2.226 116.882 119.070 0.064 0.000 2.874 295 H HA 0.190 4.843 4.556 0.162 0.000 0.264 295 H C -0.397 175.015 175.328 0.141 0.000 1.007 295 H CA 0.306 56.427 56.048 0.121 0.000 1.207 295 H CB 1.521 31.327 29.762 0.072 0.000 1.487 295 H HN 0.015 8.312 8.280 0.137 0.066 0.505 296 E N -1.415 118.911 120.200 0.211 0.000 4.120 296 E HA 0.206 4.675 4.350 0.198 0.000 0.202 296 E C -1.422 175.256 176.600 0.129 0.000 1.067 296 E CA -0.432 56.068 56.400 0.168 0.000 1.424 296 E CB 1.213 30.982 29.700 0.116 0.000 1.164 296 E HN -0.191 8.253 8.360 0.139 0.000 0.439 297 G N -0.722 108.190 108.800 0.187 0.000 2.712 297 G HA2 -0.157 4.037 3.960 0.390 0.000 0.686 297 G HA3 -0.157 3.868 3.960 0.109 0.000 0.686 297 G C -1.865 172.864 174.900 -0.285 0.000 1.181 297 G CA -0.079 45.086 45.100 0.109 0.000 0.762 297 G HN -0.364 8.121 8.290 0.325 0.000 0.641 298 G N -1.346 107.100 108.800 -0.590 0.000 2.673 298 G HA2 0.349 4.073 3.960 -0.393 0.000 0.292 298 G HA3 0.349 3.684 3.960 -1.042 0.000 0.292 298 G C -3.060 171.584 174.900 -0.426 0.000 1.450 298 G CA -0.671 44.029 45.100 -0.667 0.000 0.837 298 G HN -0.214 7.824 8.290 -0.420 0.000 0.505 299 P HA 0.295 4.673 4.420 -0.070 0.000 0.276 299 P C -1.341 175.901 177.300 -0.096 0.000 1.264 299 P CA -2.299 60.725 63.100 -0.127 0.000 0.769 299 P CB 0.490 32.130 31.700 -0.100 0.000 0.840 300 P HA -0.022 4.464 4.420 0.111 0.000 0.229 300 P C 0.487 177.807 177.300 0.034 0.000 1.160 300 P CA 1.619 64.758 63.100 0.064 0.000 0.777 300 P CB -0.028 31.725 31.700 0.088 0.000 0.814 301 A N -3.435 119.385 122.820 -0.000 0.000 2.021 301 A HA -0.084 4.240 4.320 0.006 0.000 0.216 301 A C 1.776 179.389 177.584 0.048 0.000 1.163 301 A CA 2.463 54.499 52.037 -0.002 0.000 0.676 301 A CB -0.445 18.523 19.000 -0.055 0.000 0.818 301 A HN 0.176 8.266 8.150 -0.018 0.050 0.453 302 L N -1.609 119.629 121.223 0.026 0.000 2.127 302 L HA -0.216 4.197 4.340 0.120 0.000 0.203 302 L C 1.638 178.581 176.870 0.122 0.000 1.080 302 L CA 2.806 57.690 54.840 0.074 0.000 0.768 302 L CB 0.574 42.631 42.059 -0.004 0.000 0.924 302 L HN -0.729 7.492 8.230 -0.015 0.000 0.444 303 V N -1.050 118.897 119.914 0.055 0.000 2.407 303 V HA -0.565 3.589 4.120 0.057 0.000 0.248 303 V C 1.698 177.889 176.094 0.161 0.000 1.055 303 V CA 5.098 67.442 62.300 0.073 0.000 1.049 303 V CB -0.018 31.818 31.823 0.022 0.000 0.662 303 V HN -0.587 7.605 8.190 0.002 0.000 0.455 304 I N -2.971 117.713 120.570 0.189 0.000 2.761 304 I HA -0.337 4.002 4.170 0.282 0.000 0.261 304 I C 0.391 176.649 176.117 0.236 0.000 1.198 304 I CA 2.956 64.399 61.300 0.239 0.000 1.482 304 I CB 0.417 38.552 38.000 0.224 0.000 1.100 304 I HN -0.952 7.339 8.210 0.157 0.014 0.445 305 W N -1.845 119.482 121.300 0.045 0.000 3.003 305 W HA -0.132 4.545 4.660 0.028 0.000 0.257 305 W C 0.643 177.198 176.519 0.061 0.000 1.308 305 W CA 1.309 58.674 57.345 0.033 0.000 1.529 305 W CB 0.736 30.198 29.460 0.003 0.000 1.115 305 W HN -1.011 7.238 8.180 0.357 0.146 0.659 306 N N -1.150 117.651 118.700 0.170 0.000 2.422 306 N HA -0.007 4.798 4.740 0.107 0.000 0.181 306 N C 0.388 175.962 175.510 0.107 0.000 1.080 306 N CA 2.272 55.395 53.050 0.123 0.000 0.893 306 N CB 1.594 40.167 38.487 0.143 0.000 0.973 306 N HN -0.368 7.993 8.380 0.215 0.148 0.456 307 I N -7.619 112.993 120.570 0.070 0.000 3.061 307 I HA 0.403 4.496 4.170 -0.128 0.000 0.341 307 I C -1.106 174.945 176.117 -0.110 0.000 1.457 307 I CA -1.911 59.379 61.300 -0.017 0.000 0.921 307 I CB -0.651 37.446 38.000 0.161 0.000 1.845 307 I HN -0.748 7.473 8.210 0.090 0.042 0.535 308 K N 1.137 121.458 120.400 -0.132 0.000 2.103 308 K HA -0.266 3.974 4.320 -0.134 0.000 0.204 308 K C 1.724 178.226 176.600 -0.163 0.000 1.052 308 K CA 3.061 59.246 56.287 -0.171 0.000 0.945 308 K CB -0.017 32.292 32.500 -0.318 0.000 0.722 308 K HN -0.026 8.169 8.250 -0.093 0.000 0.443 309 H N -4.765 114.232 119.070 -0.122 0.000 2.559 309 H HA -0.119 4.364 4.556 -0.122 0.000 0.273 309 H C 0.164 175.424 175.328 -0.113 0.000 1.000 309 H CA 1.036 57.018 56.048 -0.111 0.000 1.195 309 H CB -1.285 28.420 29.762 -0.096 0.000 1.368 309 H HN 0.229 8.563 8.280 0.090 0.000 0.592 310 L N -1.545 119.287 121.223 -0.651 0.000 2.554 310 L HA 0.042 4.089 4.340 -0.488 0.000 0.225 310 L C -0.290 176.231 176.870 -0.581 0.000 1.104 310 L CA -0.405 54.090 54.840 -0.575 0.000 0.866 310 L CB 0.753 42.526 42.059 -0.477 0.000 1.047 310 L HN -0.940 6.679 8.230 -0.701 0.190 0.468 311 L N -2.917 118.133 121.223 -0.288 0.000 2.343 311 L HA -0.085 4.119 4.340 -0.227 0.000 0.275 311 L C -0.632 176.151 176.870 -0.146 0.000 1.056 311 L CA -0.873 53.859 54.840 -0.179 0.000 0.804 311 L CB 1.717 43.741 42.059 -0.058 0.000 1.203 311 L HN -0.810 7.120 8.230 -0.233 0.160 0.440 312 H N 2.093 121.039 119.070 -0.207 0.000 2.535 312 H HA -0.070 4.398 4.556 -0.146 0.000 0.273 312 H C 0.489 175.743 175.328 -0.122 0.000 0.983 312 H CA 0.743 56.700 56.048 -0.152 0.000 1.238 312 H CB 0.950 30.632 29.762 -0.133 0.000 1.412 312 H HN 0.121 8.644 8.280 -0.029 -0.260 0.562 313 T N 1.660 116.089 114.554 -0.209 0.000 2.913 313 T HA 0.008 4.200 4.350 -0.264 0.000 0.287 313 T C -0.891 173.695 174.700 -0.190 0.000 1.008 313 T CA 0.435 62.402 62.100 -0.221 0.000 1.067 313 T CB 1.470 70.231 68.868 -0.178 0.000 0.996 313 T HN -0.811 7.415 8.240 -0.151 -0.077 0.513 314 G N 2.137 110.843 108.800 -0.156 0.000 2.339 314 G HA2 0.178 4.057 3.960 -0.134 0.000 0.287 314 G HA3 0.178 4.080 3.960 -0.097 0.000 0.287 314 G C -1.772 173.079 174.900 -0.083 0.000 1.163 314 G CA -0.798 44.231 45.100 -0.117 0.000 0.872 314 G HN 0.202 8.404 8.290 -0.147 0.000 0.464 315 I N 3.354 123.870 120.570 -0.089 0.000 2.577 315 I HA 0.723 5.061 4.170 -0.019 -0.179 0.305 315 I C -0.037 176.111 176.117 0.052 0.000 0.986 315 I CA -3.152 58.130 61.300 -0.031 0.000 1.189 315 I CB 1.609 39.569 38.000 -0.067 0.000 1.355 315 I HN 0.093 8.227 8.210 -0.128 0.000 0.476 316 G N 3.190 112.095 108.800 0.175 0.000 2.753 316 G HA2 0.581 4.771 3.960 0.382 0.000 0.303 316 G HA3 0.581 4.796 3.960 0.159 -0.160 0.303 316 G C -1.916 173.127 174.900 0.237 0.000 1.242 316 G CA 0.553 45.812 45.100 0.266 0.000 0.810 316 G HN 0.646 8.919 8.290 0.122 0.091 0.515 317 T N -3.704 110.936 114.554 0.143 0.000 2.693 317 T HA 0.536 5.069 4.350 -0.038 -0.205 0.278 317 T C -0.274 174.501 174.700 0.126 0.000 0.994 317 T CA -2.484 59.640 62.100 0.040 0.000 1.033 317 T CB 3.214 72.060 68.868 -0.036 0.000 1.342 317 T HN 0.334 8.566 8.240 0.162 0.105 0.538 318 A N 0.426 123.344 122.820 0.163 0.000 1.851 318 A HA -0.331 4.201 4.320 0.353 0.000 0.216 318 A C 0.833 178.556 177.584 0.232 0.000 1.195 318 A CA 2.984 55.173 52.037 0.254 0.000 0.622 318 A CB -0.597 18.538 19.000 0.225 0.000 0.831 318 A HN 0.413 8.715 8.150 0.105 -0.090 0.444 319 S N -3.476 112.356 115.700 0.220 0.000 2.370 319 S HA -0.240 4.483 4.470 0.423 0.000 0.226 319 S C 0.339 175.085 174.600 0.244 0.000 1.033 319 S CA 2.872 61.260 58.200 0.314 0.000 1.011 319 S CB 0.494 63.843 63.200 0.248 0.000 0.852 319 S HN -0.697 7.915 8.310 0.155 -0.210 0.457 320 R N -0.091 120.516 120.500 0.179 0.000 2.790 320 R HA 0.436 4.872 4.340 0.159 0.000 0.274 320 R C -2.634 173.755 176.300 0.148 0.000 1.334 320 R CA -3.057 53.138 56.100 0.158 0.000 1.543 320 R CB 0.262 30.650 30.300 0.147 0.000 1.154 320 R HN -0.923 7.432 8.270 0.151 0.005 0.601 321 P HA 0.186 4.794 4.420 0.154 -0.095 0.275 321 P C -0.646 176.720 177.300 0.110 0.000 1.266 321 P CA -0.740 62.450 63.100 0.150 0.000 0.793 321 P CB 1.140 32.946 31.700 0.177 0.000 1.074 322 S N -1.456 114.300 115.700 0.094 0.000 3.102 322 S HA -0.024 4.486 4.470 0.067 0.000 0.292 322 S C -0.264 174.367 174.600 0.051 0.000 1.249 322 S CA -0.914 57.323 58.200 0.062 0.000 1.397 322 S CB 0.287 63.511 63.200 0.040 0.000 1.421 322 S HN -0.482 7.891 8.310 0.106 0.000 0.410 323 E N 1.940 122.152 120.200 0.021 0.000 2.077 323 E HA -0.156 4.227 4.350 0.055 0.000 0.193 323 E C -0.584 176.015 176.600 -0.002 0.000 0.989 323 E CA 2.483 58.895 56.400 0.020 0.000 0.800 323 E CB 0.478 30.168 29.700 -0.017 0.000 0.746 323 E HN 0.035 8.397 8.360 0.004 0.000 0.452 324 V N -4.568 115.321 119.914 -0.041 0.000 2.808 324 V HA 0.277 4.316 4.120 -0.135 0.000 0.308 324 V C -1.697 174.303 176.094 -0.157 0.000 1.099 324 V CA -1.812 60.420 62.300 -0.112 0.000 0.920 324 V CB 2.757 34.519 31.823 -0.102 0.000 1.014 324 V HN -0.388 7.782 8.190 -0.033 0.000 0.425 325 C N 4.308 123.373 119.300 -0.392 0.000 2.973 325 C HA 0.751 5.236 4.460 -0.151 -0.116 0.329 325 C C -1.522 173.043 174.990 -0.709 0.000 1.327 325 C CA -2.691 56.059 59.018 -0.446 0.000 1.632 325 C CB 4.212 31.699 27.740 -0.421 0.000 2.098 325 C HN 0.218 8.110 8.230 -0.564 0.000 0.469 326 V N -4.205 115.443 119.914 -0.444 0.000 2.841 326 V HA 0.915 4.967 4.120 -0.451 -0.203 0.310 326 V C -0.979 175.024 176.094 -0.153 0.000 1.090 326 V CA -2.490 59.602 62.300 -0.346 0.000 0.930 326 V CB 3.449 35.142 31.823 -0.215 0.000 1.014 326 V HN -0.090 7.945 8.190 -0.258 0.000 0.425 327 V N 0.914 120.826 119.914 -0.004 0.000 2.509 327 V HA -0.099 4.172 4.120 0.251 0.000 0.297 327 V C -0.845 175.238 176.094 -0.019 0.000 1.014 327 V CA 1.153 63.520 62.300 0.112 0.000 1.127 327 V CB 0.022 31.915 31.823 0.117 0.000 0.925 327 V HN 0.231 8.402 8.190 -0.032 0.000 0.480 328 D N 5.224 125.618 120.400 -0.010 0.000 2.479 328 D HA 0.027 4.583 4.640 -0.139 0.000 0.218 328 D C 0.653 176.921 176.300 -0.054 0.000 1.177 328 D CA -0.990 52.958 54.000 -0.087 0.000 0.830 328 D CB 0.027 40.756 40.800 -0.119 0.000 1.014 328 D HN 0.128 8.534 8.370 0.059 0.000 0.503 329 G N -0.287 108.511 108.800 -0.004 0.000 2.205 329 G HA2 -0.289 3.674 3.960 0.005 0.000 0.180 329 G HA3 -0.289 3.658 3.960 -0.020 0.000 0.180 329 G C -0.659 174.264 174.900 0.039 0.000 1.004 329 G CA -0.248 44.854 45.100 0.003 0.000 0.670 329 G HN -0.204 8.043 8.290 0.024 0.057 0.496 330 T N 3.146 117.742 114.554 0.070 0.000 2.806 330 T HA 0.006 4.417 4.350 0.103 0.000 0.290 330 T C -0.815 173.933 174.700 0.081 0.000 0.966 330 T CA 0.506 62.665 62.100 0.099 0.000 1.060 330 T CB 0.772 69.724 68.868 0.141 0.000 0.927 330 T HN -0.501 7.940 8.240 0.074 -0.157 0.485 331 D N 6.708 127.146 120.400 0.063 0.000 2.426 331 D HA -0.106 4.558 4.640 0.040 0.000 0.261 331 D C -0.811 175.506 176.300 0.028 0.000 1.245 331 D CA 0.974 54.998 54.000 0.040 0.000 0.917 331 D CB -0.155 40.661 40.800 0.027 0.000 1.123 331 D HN 0.137 8.547 8.370 0.068 0.000 0.508 332 M N 3.106 122.724 119.600 0.031 0.000 2.368 332 M HA 0.150 4.703 4.480 -0.036 -0.095 0.311 332 M C -0.552 175.732 176.300 -0.027 0.000 1.168 332 M CA -1.487 53.813 55.300 -0.000 0.000 1.044 332 M CB 1.764 34.387 32.600 0.039 0.000 1.506 332 M HN 0.284 8.603 8.290 0.049 0.000 0.475 333 C N -0.559 118.672 119.300 -0.116 0.000 2.898 333 C HA 0.244 4.616 4.460 -0.147 0.000 0.304 333 C C 0.965 175.675 174.990 -0.467 0.000 1.237 333 C CA -1.504 57.394 59.018 -0.201 0.000 1.529 333 C CB 3.826 31.466 27.740 -0.166 0.000 2.021 333 C HN 0.418 8.771 8.230 -0.158 -0.218 0.474 334 L N 3.643 124.594 121.223 -0.453 0.000 2.263 334 L HA -0.358 3.409 4.340 -0.956 0.000 0.216 334 L C 0.744 177.272 176.870 -0.571 0.000 1.111 334 L CA 3.263 57.703 54.840 -0.666 0.000 0.773 334 L CB -0.009 41.769 42.059 -0.470 0.000 0.906 334 L HN 0.687 8.727 8.230 -0.316 0.000 0.439 335 A N -5.116 117.490 122.820 -0.356 0.000 2.302 335 A HA -0.039 4.247 4.320 -0.057 0.000 0.219 335 A C 0.173 177.673 177.584 -0.140 0.000 1.243 335 A CA 0.891 52.826 52.037 -0.170 0.000 0.856 335 A CB -1.038 17.885 19.000 -0.129 0.000 0.893 335 A HN -0.227 7.691 8.150 -0.317 0.041 0.491 336 D N -3.039 117.131 120.400 -0.384 0.000 2.392 336 D HA 0.328 4.963 4.640 -0.007 0.000 0.206 336 D C -1.112 175.142 176.300 -0.078 0.000 1.046 336 D CA 1.482 55.368 54.000 -0.190 0.000 0.865 336 D CB 2.096 42.732 40.800 -0.273 0.000 0.969 336 D HN 0.324 8.040 8.370 -0.770 0.192 0.509 337 F N -6.428 113.535 119.950 0.022 0.000 2.745 337 F HA 0.643 4.848 4.527 -0.711 -0.104 0.316 337 F C -1.148 174.550 175.800 -0.171 0.000 1.155 337 F CA -2.143 55.666 58.000 -0.319 0.000 0.937 337 F CB 1.998 40.886 39.000 -0.187 0.000 1.361 337 F HN -0.881 6.778 8.300 -1.069 0.000 0.472 338 H N -4.030 115.048 119.070 0.014 0.000 2.785 338 H HA 0.372 5.055 4.556 0.211 0.000 0.268 338 H C -1.784 173.567 175.328 0.038 0.000 1.153 338 H CA -1.831 54.225 56.048 0.014 0.000 1.111 338 H CB 0.521 30.035 29.762 -0.414 0.000 1.633 338 H HN 0.092 7.621 8.280 -1.251 0.000 0.576 339 A N -3.653 119.318 122.820 0.252 0.000 2.569 339 A HA 0.799 5.560 4.320 0.342 -0.237 0.292 339 A C -2.360 175.282 177.584 0.097 0.000 1.032 339 A CA -0.064 52.085 52.037 0.187 0.000 0.669 339 A CB 2.689 21.526 19.000 -0.272 0.000 1.290 339 A HN -0.581 7.671 8.150 0.263 0.056 0.422 340 G N -2.320 106.591 108.800 0.184 0.000 2.321 340 G HA2 0.232 4.078 3.960 -0.151 0.000 0.298 340 G HA3 0.232 3.951 3.960 -0.535 -0.081 0.298 340 G C -2.795 171.862 174.900 -0.405 0.000 1.385 340 G CA 0.612 45.567 45.100 -0.241 0.000 0.856 340 G HN -0.125 8.458 8.290 0.487 0.000 0.584 341 I N -0.295 119.997 120.570 -0.464 0.000 2.428 341 I HA 0.518 4.821 4.170 -0.072 -0.176 0.289 341 I C -0.939 174.820 176.117 -0.595 0.000 1.019 341 I CA 0.355 61.458 61.300 -0.328 0.000 1.351 341 I CB 1.058 38.959 38.000 -0.166 0.000 1.412 341 I HN 0.227 8.095 8.210 -0.409 0.096 0.513 342 F N 4.439 124.469 119.950 0.134 0.000 2.712 342 F HA 0.800 5.516 4.527 0.106 -0.125 0.367 342 F C -1.088 174.778 175.800 0.110 0.000 1.132 342 F CA -2.228 55.862 58.000 0.151 0.000 1.066 342 F CB 4.146 43.337 39.000 0.318 0.000 1.416 342 F HN 0.402 8.795 8.300 0.154 0.000 0.515 343 L N 0.157 121.604 121.223 0.373 0.000 2.356 343 L HA 0.364 4.943 4.340 0.130 -0.160 0.264 343 L C -1.426 175.579 176.870 0.225 0.000 1.029 343 L CA -1.119 53.846 54.840 0.210 0.000 0.897 343 L CB 1.464 43.624 42.059 0.169 0.000 1.256 343 L HN 0.197 8.714 8.230 0.478 0.000 0.444 344 K N 5.038 125.519 120.400 0.136 0.000 2.312 344 K HA -0.090 4.342 4.320 0.188 0.000 0.287 344 K C 0.399 177.086 176.600 0.145 0.000 1.062 344 K CA 0.418 56.762 56.287 0.094 0.000 0.934 344 K CB 0.308 32.731 32.500 -0.128 0.000 1.027 344 K HN -0.145 8.135 8.250 0.050 0.000 0.478 345 G N 4.902 113.781 108.800 0.131 0.000 2.583 345 G HA2 -0.394 3.615 3.960 0.082 0.000 0.292 345 G HA3 -0.394 3.607 3.960 0.069 0.000 0.292 345 G C -1.632 173.328 174.900 0.100 0.000 1.203 345 G CA 0.318 45.474 45.100 0.094 0.000 0.987 345 G HN 0.216 8.603 8.290 0.161 0.000 0.554 346 Q N 1.803 121.655 119.800 0.088 0.000 2.423 346 Q HA 0.100 4.493 4.340 0.088 0.000 0.278 346 Q C -0.627 175.435 176.000 0.103 0.000 1.097 346 Q CA -0.416 55.437 55.803 0.083 0.000 0.809 346 Q CB 2.153 30.922 28.738 0.052 0.000 1.391 346 Q HN 0.012 8.323 8.270 0.069 0.000 0.428 347 E N -0.760 119.499 120.200 0.099 0.000 2.440 347 E HA -0.417 3.989 4.350 0.092 0.000 0.246 347 E C -1.746 174.972 176.600 0.196 0.000 1.165 347 E CA 0.855 57.322 56.400 0.111 0.000 0.726 347 E CB -1.459 28.288 29.700 0.078 0.000 1.271 347 E HN 0.423 8.833 8.360 0.082 0.000 0.397 348 H N -3.982 115.118 119.070 0.049 0.000 3.037 348 H HA 0.245 4.836 4.556 0.057 0.000 0.355 348 H C -2.488 172.874 175.328 0.057 0.000 1.263 348 H CA -0.482 55.593 56.048 0.045 0.000 1.129 348 H CB 2.886 32.655 29.762 0.011 0.000 1.861 348 H HN -0.662 7.712 8.280 0.183 0.017 0.546 349 A N 1.547 124.029 122.820 -0.563 0.000 2.572 349 A HA 0.692 5.083 4.320 -0.147 -0.159 0.295 349 A C -2.312 175.032 177.584 -0.399 0.000 1.072 349 A CA -1.077 50.781 52.037 -0.299 0.000 0.691 349 A CB 3.220 22.168 19.000 -0.086 0.000 1.291 349 A HN 0.158 7.703 8.150 -1.008 0.000 0.404 350 V N -5.309 114.510 119.914 -0.158 0.000 3.206 350 V HA 0.438 4.485 4.120 -0.121 0.000 0.305 350 V C -2.587 173.591 176.094 0.141 0.000 1.257 350 V CA -1.769 60.481 62.300 -0.084 0.000 1.057 350 V CB 3.377 35.099 31.823 -0.167 0.000 1.075 350 V HN -0.295 7.878 8.190 -0.027 0.000 0.443 351 F N 2.205 122.129 119.950 -0.044 0.000 2.450 351 F HA 0.640 5.312 4.527 0.015 -0.136 0.332 351 F C -1.840 174.053 175.800 0.154 0.000 1.093 351 F CA -2.949 55.065 58.000 0.023 0.000 1.003 351 F CB 3.311 42.283 39.000 -0.047 0.000 1.151 351 F HN -0.324 8.054 8.300 0.130 0.000 0.474 352 A N 4.651 127.309 122.820 -0.270 0.000 2.572 352 A HA 0.994 5.280 4.320 -0.304 -0.148 0.295 352 A C -2.329 175.183 177.584 -0.120 0.000 1.072 352 A CA -1.345 50.650 52.037 -0.070 0.000 0.691 352 A CB 3.679 23.098 19.000 0.698 0.000 1.291 352 A HN 0.094 8.298 8.150 0.090 0.000 0.404 353 C N -4.105 115.068 119.300 -0.212 0.000 3.288 353 C HA 0.794 5.139 4.460 -0.412 -0.132 0.318 353 C C -1.826 172.652 174.990 -0.854 0.000 1.356 353 C CA -2.735 56.008 59.018 -0.458 0.000 1.359 353 C CB 3.642 31.241 27.740 -0.235 0.000 1.688 353 C HN 0.114 8.263 8.230 -0.134 0.000 0.467 354 V N 2.690 122.003 119.914 -1.002 0.000 2.439 354 V HA -0.019 3.305 4.120 -1.326 0.000 0.271 354 V C -0.037 175.902 176.094 -0.257 0.000 1.040 354 V CA 0.783 62.574 62.300 -0.848 0.000 1.002 354 V CB -1.192 30.348 31.823 -0.472 0.000 1.000 354 V HN 0.616 8.290 8.190 -0.686 0.104 0.477 355 T N 2.946 117.386 114.554 -0.189 0.000 2.905 355 T HA 0.835 5.361 4.350 -0.073 -0.220 0.283 355 T C 2.149 176.817 174.700 -0.052 0.000 1.031 355 T CA -3.102 58.939 62.100 -0.099 0.000 1.002 355 T CB 3.003 71.770 68.868 -0.169 0.000 1.200 355 T HN 0.824 8.816 8.240 -0.213 0.121 0.560 356 S N 0.754 116.418 115.700 -0.060 0.000 2.469 356 S HA -0.245 4.222 4.470 -0.005 0.000 0.238 356 S C 0.296 174.902 174.600 0.010 0.000 0.998 356 S CA 2.772 60.958 58.200 -0.023 0.000 0.957 356 S CB -0.449 62.727 63.200 -0.040 0.000 0.764 356 S HN 0.285 8.541 8.310 -0.090 0.000 0.514 357 N N -0.249 118.463 118.700 0.019 0.000 2.214 357 N HA 0.124 4.928 4.740 0.108 0.000 0.214 357 N C -0.905 174.744 175.510 0.230 0.000 1.132 357 N CA -0.201 52.928 53.050 0.133 0.000 0.856 357 N CB 0.625 39.216 38.487 0.173 0.000 1.020 357 N HN -0.491 7.808 8.380 -0.049 0.051 0.509 358 G N -1.142 107.760 108.800 0.169 0.000 2.378 358 G HA2 -0.196 3.857 3.960 0.155 0.000 0.198 358 G HA3 -0.196 3.908 3.960 0.240 0.000 0.198 358 G C -2.365 172.654 174.900 0.200 0.000 1.223 358 G CA -0.456 44.764 45.100 0.200 0.000 1.088 358 G HN -0.271 7.890 8.290 0.090 0.182 0.530 359 W N 1.659 123.048 121.300 0.147 0.000 2.332 359 W HA 0.528 5.473 4.660 0.158 -0.191 0.306 359 W C -0.684 175.934 176.519 0.165 0.000 1.149 359 W CA 0.157 57.577 57.345 0.125 0.000 1.271 359 W CB 0.801 30.248 29.460 -0.021 0.000 1.243 359 W HN 0.182 8.628 8.180 0.445 0.000 0.459 360 Y N 5.403 125.777 120.300 0.124 0.000 2.519 360 Y HA 0.244 4.963 4.550 0.115 -0.100 0.324 360 Y C -1.498 174.388 175.900 -0.023 0.000 1.214 360 Y CA -0.928 57.200 58.100 0.047 0.000 1.260 360 Y CB 4.346 42.780 38.460 -0.043 0.000 1.311 360 Y HN 0.093 8.546 8.280 0.289 0.000 0.505 361 A N -1.417 121.292 122.820 -0.185 0.000 2.427 361 A HA 0.765 5.194 4.320 -0.173 -0.213 0.298 361 A C -1.884 175.276 177.584 -0.708 0.000 1.036 361 A CA -1.585 50.250 52.037 -0.337 0.000 0.701 361 A CB 3.361 22.233 19.000 -0.213 0.000 1.250 361 A HN 0.885 8.802 8.150 -0.389 0.000 0.412 362 I N 3.693 123.923 120.570 -0.566 0.000 2.257 362 I HA 0.104 3.628 4.170 -1.262 -0.111 0.290 362 I C -1.052 174.801 176.117 -0.440 0.000 1.137 362 I CA -0.388 60.444 61.300 -0.780 0.000 1.255 362 I CB -0.228 37.418 38.000 -0.590 0.000 1.485 362 I HN 0.666 8.533 8.210 -0.396 0.105 0.534 363 D N 8.249 128.426 120.400 -0.372 0.000 2.416 363 D HA -0.102 4.494 4.640 -0.073 0.000 0.240 363 D C 0.172 176.459 176.300 -0.022 0.000 1.250 363 D CA 0.567 54.525 54.000 -0.070 0.000 0.967 363 D CB -0.151 40.765 40.800 0.194 0.000 1.059 363 D HN -0.152 7.888 8.370 -0.549 0.000 0.512 364 D N 5.342 125.723 120.400 -0.032 0.000 4.590 364 D HA -0.492 4.144 4.640 -0.007 0.000 0.236 364 D C 0.823 177.156 176.300 0.055 0.000 0.534 364 D CA 3.754 57.760 54.000 0.010 0.000 1.368 364 D CB -1.182 39.642 40.800 0.041 0.000 0.860 364 D HN 0.112 8.447 8.370 -0.059 0.000 0.382 365 E N -0.805 119.456 120.200 0.101 0.000 2.693 365 E HA 0.192 4.724 4.350 0.304 0.000 0.214 365 E C -1.436 175.340 176.600 0.294 0.000 0.990 365 E CA -0.891 55.637 56.400 0.213 0.000 1.047 365 E CB 1.317 31.106 29.700 0.149 0.000 1.039 365 E HN -0.124 8.289 8.360 0.089 0.000 0.475 366 D N 1.306 121.830 120.400 0.207 0.000 2.391 366 D HA 0.281 5.152 4.640 0.385 0.000 0.245 366 D C -2.206 174.212 176.300 0.197 0.000 1.069 366 D CA -0.747 53.441 54.000 0.314 0.000 0.831 366 D CB 2.277 43.257 40.800 0.301 0.000 1.204 366 D HN 0.238 8.466 8.370 0.083 0.191 0.503 367 F N 2.269 122.320 119.950 0.168 0.000 2.427 367 F HA 0.351 4.958 4.527 -0.114 -0.148 0.346 367 F C -0.131 175.768 175.800 0.165 0.000 1.120 367 F CA -0.963 57.080 58.000 0.071 0.000 1.033 367 F CB 1.558 40.647 39.000 0.147 0.000 1.126 367 F HN 0.273 8.984 8.300 0.684 0.000 0.462 368 Y N 0.183 120.562 120.300 0.132 0.000 2.662 368 Y HA 0.453 4.966 4.550 -0.062 0.000 0.334 368 Y C -3.543 172.021 175.900 -0.560 0.000 1.185 368 Y CA -2.864 55.161 58.100 -0.125 0.000 1.074 368 Y CB 0.352 38.788 38.460 -0.040 0.000 1.330 368 Y HN 0.174 8.050 8.280 -0.674 0.000 0.458 369 P HA -0.051 3.854 4.420 -1.052 -0.116 0.276 369 P C -1.923 175.473 177.300 0.160 0.000 1.230 369 P CA 0.357 63.105 63.100 -0.588 0.000 0.776 369 P CB 0.480 31.944 31.700 -0.393 0.000 0.888 370 W N 5.680 126.960 121.300 -0.034 0.000 3.698 370 W HA 0.061 4.748 4.660 0.045 0.000 0.315 370 W C -2.395 174.132 176.519 0.013 0.000 1.129 370 W CA -0.084 57.296 57.345 0.059 0.000 1.299 370 W CB 1.404 30.992 29.460 0.214 0.000 1.181 370 W HN 0.703 8.864 8.180 0.156 0.113 0.423 371 T N 9.100 123.278 114.554 -0.626 0.000 2.751 371 T HA 0.050 4.057 4.350 -0.570 0.000 0.290 371 T C -1.874 171.926 174.700 -1.501 0.000 0.919 371 T CA -0.789 60.832 62.100 -0.798 0.000 1.136 371 T CB 0.026 68.577 68.868 -0.527 0.000 0.875 371 T HN -0.214 7.745 8.240 -0.469 0.000 0.532 372 P HA 0.194 3.084 4.420 -2.551 0.000 0.274 372 P C -1.917 174.670 177.300 -1.189 0.000 1.237 372 P CA -0.891 61.076 63.100 -1.887 0.000 0.793 372 P CB 1.130 31.409 31.700 -2.369 0.000 0.977 373 D N -0.504 119.440 120.400 -0.761 0.000 2.225 373 D HA 0.208 4.599 4.640 -0.415 0.000 0.249 373 D C 0.235 176.410 176.300 -0.209 0.000 1.052 373 D CA -3.017 50.749 54.000 -0.389 0.000 0.909 373 D CB 0.788 41.477 40.800 -0.184 0.000 1.186 373 D HN -0.118 7.865 8.370 -0.644 0.000 0.431 374 P HA 0.044 4.575 4.420 0.185 0.000 0.241 374 P C -0.770 176.577 177.300 0.078 0.000 1.191 374 P CA 0.969 64.085 63.100 0.027 0.000 0.771 374 P CB 0.499 32.159 31.700 -0.065 0.000 0.929 375 S N -3.729 111.997 115.700 0.043 0.000 2.502 375 S HA -0.005 4.505 4.470 0.066 0.000 0.215 375 S C -0.339 174.321 174.600 0.100 0.000 1.009 375 S CA 1.025 59.261 58.200 0.061 0.000 0.908 375 S CB 0.585 63.800 63.200 0.024 0.000 0.801 375 S HN -0.618 7.824 8.310 -0.005 -0.135 0.505 376 D N 3.249 123.731 120.400 0.137 0.000 2.895 376 D HA 0.231 4.961 4.640 0.150 0.000 0.258 376 D C -2.444 174.058 176.300 0.337 0.000 1.311 376 D CA -0.214 53.904 54.000 0.196 0.000 0.843 376 D CB -0.231 40.685 40.800 0.193 0.000 1.055 376 D HN -0.519 7.809 8.370 0.107 0.107 0.486 377 V N -1.967 118.126 119.914 0.300 0.000 2.667 377 V HA 0.272 4.676 4.120 0.247 -0.136 0.308 377 V C -1.958 174.174 176.094 0.064 0.000 1.048 377 V CA -2.160 60.278 62.300 0.230 0.000 0.928 377 V CB 1.745 33.730 31.823 0.270 0.000 1.004 377 V HN -0.591 7.657 8.190 0.223 0.076 0.444 378 L N 4.936 126.118 121.223 -0.069 0.000 2.614 378 L HA 0.322 4.654 4.340 -0.014 0.000 0.185 378 L C -0.761 176.023 176.870 -0.143 0.000 1.098 378 L CA 0.959 55.761 54.840 -0.063 0.000 0.852 378 L CB 1.831 43.850 42.059 -0.066 0.000 1.213 378 L HN 0.785 8.888 8.230 -0.211 0.000 0.491 379 V N -3.315 116.453 119.914 -0.243 0.000 2.540 379 V HA 0.670 4.664 4.120 -0.515 -0.183 0.302 379 V C -1.330 174.503 176.094 -0.434 0.000 1.035 379 V CA -1.936 60.139 62.300 -0.375 0.000 0.873 379 V CB 1.893 33.575 31.823 -0.235 0.000 0.992 379 V HN -0.759 7.274 8.190 -0.261 0.000 0.428 380 F N 3.523 123.259 119.950 -0.356 0.000 2.692 380 F HA 0.943 5.313 4.527 -0.532 -0.162 0.320 380 F C -2.608 173.021 175.800 -0.285 0.000 1.123 380 F CA -3.142 54.560 58.000 -0.497 0.000 0.961 380 F CB 3.114 41.561 39.000 -0.923 0.000 1.383 380 F HN 0.072 7.519 8.300 -1.422 0.000 0.483 381 V N 0.193 120.123 119.914 0.028 0.000 2.349 381 V HA 0.515 4.626 4.120 -0.015 0.000 0.284 381 V C -2.029 173.998 176.094 -0.110 0.000 1.014 381 V CA -3.194 59.055 62.300 -0.085 0.000 0.826 381 V CB 2.193 33.851 31.823 -0.274 0.000 1.009 381 V HN 0.157 8.314 8.190 -0.055 0.000 0.431 382 P HA 0.301 5.047 4.420 0.086 -0.274 0.275 382 P C -0.472 176.834 177.300 0.010 0.000 1.228 382 P CA -1.314 61.859 63.100 0.123 0.000 0.786 382 P CB 0.927 32.797 31.700 0.284 0.000 0.927 383 Y N 1.639 122.010 120.300 0.118 0.000 2.114 383 Y HA -0.251 4.411 4.550 0.187 0.000 0.284 383 Y C 0.743 176.722 175.900 0.132 0.000 1.143 383 Y CA 2.183 60.361 58.100 0.129 0.000 1.135 383 Y CB 0.701 39.198 38.460 0.061 0.000 0.980 383 Y HN -0.298 8.090 8.280 0.181 0.000 0.499 384 D N -4.456 116.113 120.400 0.281 0.000 5.276 384 D HA -0.179 4.560 4.640 0.166 0.000 0.224 384 D C -1.445 174.946 176.300 0.152 0.000 1.626 384 D CA 0.359 54.472 54.000 0.188 0.000 1.327 384 D CB -0.181 40.727 40.800 0.179 0.000 0.518 384 D HN -0.428 8.127 8.370 0.309 0.000 0.239 385 Q N 2.100 121.971 119.800 0.117 0.000 1.347 385 Q HA 0.028 4.413 4.340 0.075 0.000 0.137 385 Q C -1.648 174.389 176.000 0.062 0.000 0.620 385 Q CA 0.401 56.252 55.803 0.081 0.000 0.630 385 Q CB 0.667 29.448 28.738 0.072 0.000 1.081 385 Q HN 0.120 8.461 8.270 0.118 0.000 0.330 386 E N 0.851 121.092 120.200 0.068 0.000 2.308 386 E HA 0.350 4.723 4.350 0.040 0.000 0.275 386 E C -2.066 174.572 176.600 0.064 0.000 0.890 386 E CA -2.582 53.848 56.400 0.050 0.000 0.754 386 E CB 1.516 31.235 29.700 0.032 0.000 1.207 386 E HN 0.048 8.460 8.360 0.088 0.000 0.426 387 P HA 0.051 4.530 4.420 0.099 0.000 0.271 387 P C -1.392 175.950 177.300 0.069 0.000 1.535 387 P CA -0.447 62.697 63.100 0.073 0.000 0.820 387 P CB -0.865 30.869 31.700 0.056 0.000 1.606 388 L N -0.944 120.315 121.223 0.061 0.000 3.581 388 L HA -0.473 3.884 4.340 0.028 0.000 0.539 388 L C -0.690 176.196 176.870 0.026 0.000 1.001 388 L CA 0.283 55.154 54.840 0.050 0.000 1.082 388 L CB -1.204 40.909 42.059 0.090 0.000 0.853 388 L HN -0.178 7.936 8.230 0.061 0.152 0.683 389 N N 2.126 120.801 118.700 -0.040 0.000 4.978 389 N HA -0.386 4.250 4.740 -0.174 0.000 0.303 389 N C -0.651 174.712 175.510 -0.246 0.000 0.902 389 N CA 1.050 54.010 53.050 -0.151 0.000 1.111 389 N CB 0.061 38.475 38.487 -0.121 0.000 0.776 389 N HN 0.142 8.500 8.380 -0.036 0.000 0.578 390 G N -4.244 104.160 108.800 -0.659 0.000 2.441 390 G HA2 -0.159 2.721 3.960 -1.801 0.000 0.139 390 G HA3 -0.159 3.592 3.960 -0.348 0.000 0.139 390 G C 0.096 174.313 174.900 -1.138 0.000 1.067 390 G CA -0.346 44.146 45.100 -1.014 0.000 0.766 390 G HN 0.200 8.000 8.290 -0.817 0.000 0.484 391 E N 1.191 120.685 120.200 -1.176 0.000 2.077 391 E HA -0.282 3.845 4.350 -0.373 0.000 0.193 391 E C 1.082 177.445 176.600 -0.396 0.000 0.989 391 E CA 2.902 58.957 56.400 -0.575 0.000 0.800 391 E CB -0.080 29.379 29.700 -0.402 0.000 0.746 391 E HN 0.401 7.943 8.360 -1.362 0.000 0.452 392 W N -4.242 117.068 121.300 0.017 0.000 2.359 392 W HA -0.261 4.408 4.660 0.015 0.000 0.275 392 W C 0.987 177.518 176.519 0.019 0.000 1.217 392 W CA 0.022 57.377 57.345 0.017 0.000 1.196 392 W CB -1.360 28.110 29.460 0.017 0.000 1.129 392 W HN -0.262 7.267 8.180 -1.084 0.000 0.566 393 K N 0.097 120.616 120.400 0.197 0.000 2.052 393 K HA -0.584 3.932 4.320 0.328 0.000 0.215 393 K C 2.019 178.688 176.600 0.115 0.000 1.053 393 K CA 3.167 59.577 56.287 0.205 0.000 0.934 393 K CB -0.407 32.130 32.500 0.061 0.000 0.717 393 K HN -0.536 7.375 8.250 -0.298 0.160 0.450 394 A N -3.166 119.683 122.820 0.049 0.000 2.014 394 A HA -0.181 4.163 4.320 0.040 0.000 0.218 394 A C 1.314 178.935 177.584 0.061 0.000 1.163 394 A CA 2.629 54.690 52.037 0.040 0.000 0.652 394 A CB -0.286 18.718 19.000 0.006 0.000 0.808 394 A HN -0.469 7.679 8.150 -0.003 0.000 0.449 395 K N -3.249 117.204 120.400 0.089 0.000 2.555 395 K HA -0.137 4.224 4.320 0.068 0.000 0.193 395 K C 0.480 177.139 176.600 0.098 0.000 1.032 395 K CA 2.075 58.419 56.287 0.095 0.000 1.004 395 K CB -0.631 31.948 32.500 0.132 0.000 0.804 395 K HN -0.592 7.583 8.250 0.102 0.136 0.496 396 V N -0.174 119.803 119.914 0.104 0.000 2.911 396 V HA -0.022 4.144 4.120 0.075 0.000 0.237 396 V C -0.562 175.570 176.094 0.063 0.000 1.156 396 V CA 0.809 63.161 62.300 0.087 0.000 1.180 396 V CB 1.253 33.144 31.823 0.112 0.000 0.932 396 V HN -0.508 7.536 8.190 0.110 0.212 0.483 397 Q N -0.088 119.748 119.800 0.061 0.000 2.347 397 Q HA 0.246 4.610 4.340 0.040 0.000 0.262 397 Q C -1.184 174.838 176.000 0.037 0.000 0.980 397 Q CA -0.395 55.435 55.803 0.045 0.000 0.867 397 Q CB 1.246 30.012 28.738 0.046 0.000 1.242 397 Q HN -0.750 7.563 8.270 0.072 0.000 0.453 398 R N 3.671 124.189 120.500 0.030 0.000 3.712 398 R HA 0.217 4.571 4.340 0.023 0.000 0.250 398 R C -0.291 176.021 176.300 0.020 0.000 1.123 398 R CA -0.314 55.801 56.100 0.025 0.000 0.904 398 R CB 1.153 31.468 30.300 0.026 0.000 1.585 398 R HN 0.381 8.669 8.270 0.030 0.000 0.418 399 K N 0.410 120.821 120.400 0.017 0.000 2.189 399 K HA 0.207 4.535 4.320 0.014 0.000 0.218 399 K C 1.623 178.232 176.600 0.014 0.000 1.031 399 K CA 0.984 57.280 56.287 0.014 0.000 0.962 399 K CB 0.005 32.513 32.500 0.012 0.000 1.005 399 K HN -0.136 8.124 8.250 0.017 0.000 0.459 400 L N 0.791 122.022 121.223 0.013 0.000 2.962 400 L HA -0.146 4.201 4.340 0.012 0.000 0.263 400 L C 0.049 176.928 176.870 0.015 0.000 1.152 400 L CA -0.187 54.660 54.840 0.013 0.000 0.954 400 L CB -1.577 40.489 42.059 0.012 0.000 1.213 400 L HN 0.060 8.298 8.230 0.013 0.000 0.422 401 K N 0.000 120.410 120.400 0.017 0.000 2.780 401 K HA 0.000 4.333 4.320 0.022 0.000 0.191 401 K CA 0.000 56.299 56.287 0.020 0.000 0.838 401 K CB 0.000 32.514 32.500 0.023 0.000 1.064 401 K HN 0.000 8.082 8.250 0.017 0.178 0.543