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 2ktu_1_A DATA FIRST_RESID 277 DATA SEQUENCE NVKFIQEKKL IGRYFDEISQ DTGKYCFGVE DTLKALEMGA VEILIVYENL DATA SEQUENCE DIMRYVLHCQ GTEEEKILYL TPEQEKDKSH FTDKETGQEH ELIESMPLLE DATA SEQUENCE WFANNYKKFG ATLEIVTDKS QEGSQFVKGF GGIGGILRYR VDFQGMEYQG DATA SEQUENCE GDDEFFDLDD YLEH 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 277 N HA 0.000 4.894 4.740 0.257 0.000 0.220 277 N C 0.000 175.623 175.510 0.189 0.000 1.280 277 N CA 0.000 53.158 53.050 0.180 0.000 0.885 277 N CB 0.000 38.549 38.487 0.103 0.000 1.341 278 V N 1.950 121.925 119.914 0.102 0.000 2.626 278 V HA -0.230 3.932 4.120 0.070 0.000 0.252 278 V C 0.664 176.793 176.094 0.059 0.000 1.067 278 V CA 1.259 63.599 62.300 0.066 0.000 1.081 278 V CB 0.136 31.972 31.823 0.022 0.000 0.686 278 V HN -0.128 8.107 8.190 0.075 0.000 0.468 279 K N -1.226 119.196 120.400 0.037 0.000 2.074 279 K HA -0.314 3.958 4.320 -0.081 0.000 0.209 279 K C 2.582 179.125 176.600 -0.095 0.000 1.048 279 K CA 3.357 59.601 56.287 -0.071 0.000 0.926 279 K CB -0.483 31.924 32.500 -0.155 0.000 0.713 279 K HN 0.117 8.377 8.250 0.058 0.025 0.444 280 F N -3.180 116.759 119.950 -0.018 0.000 2.102 280 F HA -0.292 4.228 4.527 -0.011 0.000 0.298 280 F C 2.594 178.384 175.800 -0.017 0.000 1.105 280 F CA 3.700 61.692 58.000 -0.014 0.000 1.239 280 F CB 0.142 39.136 39.000 -0.009 0.000 0.991 280 F HN -0.852 7.626 8.300 0.313 0.010 0.474 281 I N -5.426 115.249 120.570 0.174 0.000 2.876 281 I HA -0.277 3.947 4.170 0.089 0.000 0.264 281 I C 1.646 177.782 176.117 0.031 0.000 1.204 281 I CA 2.630 63.982 61.300 0.086 0.000 1.485 281 I CB -0.244 37.796 38.000 0.067 0.000 1.103 281 I HN -0.913 7.419 8.210 0.202 0.000 0.446 282 Q N 1.667 121.470 119.800 0.006 0.000 2.096 282 Q HA -0.371 3.948 4.340 -0.034 0.000 0.204 282 Q C 2.544 178.499 176.000 -0.075 0.000 0.982 282 Q CA 3.898 59.675 55.803 -0.043 0.000 0.850 282 Q CB -0.446 28.251 28.738 -0.069 0.000 0.901 282 Q HN 0.785 8.838 8.270 0.023 0.231 0.422 283 E N -1.839 118.316 120.200 -0.075 0.000 2.086 283 E HA -0.207 4.044 4.350 -0.164 0.000 0.190 283 E C 2.247 178.822 176.600 -0.041 0.000 0.975 283 E CA 2.794 59.136 56.400 -0.097 0.000 0.813 283 E CB -0.181 29.467 29.700 -0.087 0.000 0.768 283 E HN -0.646 7.671 8.360 -0.058 0.008 0.457 284 K N -1.274 119.129 120.400 0.004 0.000 2.103 284 K HA -0.228 4.368 4.320 0.033 -0.257 0.204 284 K C 1.775 178.396 176.600 0.034 0.000 1.052 284 K CA 2.310 58.616 56.287 0.031 0.000 0.945 284 K CB 0.135 32.667 32.500 0.053 0.000 0.722 284 K HN -0.768 7.491 8.250 0.014 0.000 0.443 285 K N -2.640 117.775 120.400 0.026 0.000 2.063 285 K HA -0.053 4.291 4.320 0.041 0.000 0.204 285 K C 2.341 178.964 176.600 0.037 0.000 1.039 285 K CA 1.734 58.041 56.287 0.032 0.000 0.957 285 K CB -0.312 32.203 32.500 0.026 0.000 0.764 285 K HN 0.257 8.394 8.250 0.019 0.125 0.447 286 L N -0.058 121.172 121.223 0.011 0.000 1.970 286 L HA -0.281 4.089 4.340 0.051 0.000 0.212 286 L C 1.949 178.847 176.870 0.046 0.000 1.071 286 L CA 3.128 57.978 54.840 0.016 0.000 0.751 286 L CB -0.384 41.647 42.059 -0.046 0.000 0.889 286 L HN -0.713 7.511 8.230 -0.009 0.000 0.432 287 I N -3.625 116.920 120.570 -0.041 0.000 2.179 287 I HA -0.476 3.628 4.170 -0.111 0.000 0.242 287 I C 1.932 178.194 176.117 0.242 0.000 1.088 287 I CA 3.770 65.050 61.300 -0.033 0.000 1.357 287 I CB -0.715 37.163 38.000 -0.203 0.000 1.051 287 I HN -0.906 7.251 8.210 -0.089 0.000 0.409 288 G N -2.010 106.888 108.800 0.164 0.000 2.469 288 G HA2 -0.381 3.726 3.960 0.244 0.000 0.220 288 G HA3 -0.381 3.759 3.960 0.120 -0.108 0.220 288 G C 0.862 175.869 174.900 0.178 0.000 1.136 288 G CA 1.851 47.063 45.100 0.187 0.000 0.759 288 G HN -0.531 7.813 8.290 0.089 0.000 0.562 289 R N 1.908 122.486 120.500 0.130 0.000 2.096 289 R HA -0.363 4.004 4.340 0.045 0.000 0.235 289 R C 1.319 177.549 176.300 -0.116 0.000 1.127 289 R CA 3.198 59.339 56.100 0.068 0.000 0.968 289 R CB -0.172 30.201 30.300 0.121 0.000 0.861 289 R HN -0.306 8.027 8.270 0.126 0.012 0.440 290 Y N 0.345 120.544 120.300 -0.167 0.000 2.128 290 Y HA -0.351 3.300 4.550 -1.498 0.000 0.284 290 Y C 1.637 177.112 175.900 -0.708 0.000 1.154 290 Y CA 3.599 61.350 58.100 -0.580 0.000 1.149 290 Y CB -0.139 38.401 38.460 0.133 0.000 0.976 290 Y HN -0.468 7.861 8.280 0.277 0.118 0.505 291 F N -3.317 116.645 119.950 0.020 0.000 2.270 291 F HA -0.267 4.184 4.527 -0.126 0.000 0.295 291 F C 1.967 177.688 175.800 -0.132 0.000 1.087 291 F CA 3.733 61.715 58.000 -0.031 0.000 1.365 291 F CB 0.268 39.350 39.000 0.137 0.000 1.056 291 F HN -0.802 7.804 8.300 0.511 0.000 0.506 292 D N -0.441 120.005 120.400 0.078 0.000 2.117 292 D HA -0.295 4.381 4.640 0.059 0.000 0.197 292 D C 1.623 177.895 176.300 -0.047 0.000 0.987 292 D CA 3.213 57.229 54.000 0.026 0.000 0.829 292 D CB -0.133 40.690 40.800 0.038 0.000 0.961 292 D HN 0.071 8.519 8.370 0.131 0.000 0.460 293 E N -2.883 117.220 120.200 -0.160 0.000 2.072 293 E HA -0.215 4.132 4.350 -0.005 0.000 0.191 293 E C 2.600 179.140 176.600 -0.099 0.000 0.985 293 E CA 2.552 58.894 56.400 -0.097 0.000 0.801 293 E CB 0.374 30.072 29.700 -0.003 0.000 0.750 293 E HN -0.270 7.826 8.360 -0.264 0.106 0.452 294 I N 0.162 120.563 120.570 -0.282 0.000 2.530 294 I HA -0.366 3.760 4.170 -0.072 0.000 0.257 294 I C 2.297 178.383 176.117 -0.052 0.000 1.179 294 I CA 3.460 64.655 61.300 -0.174 0.000 1.440 294 I CB -0.495 37.300 38.000 -0.342 0.000 1.087 294 I HN -0.614 7.271 8.210 -0.541 0.000 0.440 295 S N -0.499 115.185 115.700 -0.027 0.000 2.500 295 S HA -0.221 4.268 4.470 0.031 0.000 0.239 295 S C 0.810 175.421 174.600 0.018 0.000 0.989 295 S CA 2.498 60.708 58.200 0.017 0.000 0.951 295 S CB -0.242 62.976 63.200 0.031 0.000 0.759 295 S HN -0.196 7.911 8.310 -0.053 0.171 0.523 296 Q N -1.711 118.097 119.800 0.014 0.000 2.282 296 Q HA 0.101 4.456 4.340 0.024 0.000 0.206 296 Q C -1.256 174.762 176.000 0.029 0.000 0.878 296 Q CA -0.050 55.768 55.803 0.024 0.000 0.944 296 Q CB 0.969 29.725 28.738 0.030 0.000 1.100 296 Q HN -0.352 7.706 8.270 0.002 0.213 0.509 297 D N -2.668 117.748 120.400 0.027 0.000 2.837 297 D HA -0.306 4.396 4.640 0.033 -0.042 0.230 297 D C 0.142 176.468 176.300 0.044 0.000 1.152 297 D CA 1.575 55.595 54.000 0.035 0.000 0.736 297 D CB -1.615 39.205 40.800 0.033 0.000 1.084 297 D HN 0.261 8.427 8.370 0.017 0.214 0.429 298 T N -5.383 109.205 114.554 0.056 0.000 3.051 298 T HA -0.207 4.172 4.350 0.047 0.000 0.269 298 T C 1.332 176.069 174.700 0.061 0.000 1.127 298 T CA 1.818 63.955 62.100 0.062 0.000 1.107 298 T CB 0.220 69.137 68.868 0.082 0.000 0.898 298 T HN -0.807 7.440 8.240 0.056 0.027 0.517 299 G N 1.470 110.317 108.800 0.079 0.000 2.338 299 G HA2 -0.420 3.604 3.960 0.107 0.000 0.296 299 G HA3 -0.420 3.595 3.960 0.091 0.000 0.296 299 G C -1.584 173.343 174.900 0.044 0.000 1.040 299 G CA 0.570 45.724 45.100 0.090 0.000 1.004 299 G HN 0.275 8.562 8.290 0.081 0.051 0.509 300 K N -1.825 118.577 120.400 0.003 0.000 2.972 300 K HA 0.336 4.506 4.320 -0.251 0.000 0.209 300 K C -2.150 173.973 176.600 -0.795 0.000 1.128 300 K CA -1.048 55.048 56.287 -0.319 0.000 1.024 300 K CB 1.129 33.401 32.500 -0.381 0.000 0.754 300 K HN -0.143 8.200 8.250 0.155 0.000 0.454 301 Y N -3.665 116.566 120.300 -0.114 0.000 2.677 301 Y HA 0.797 5.479 4.550 -0.070 -0.174 0.334 301 Y C -1.635 174.222 175.900 -0.072 0.000 1.196 301 Y CA -0.913 57.070 58.100 -0.196 0.000 1.059 301 Y CB 4.360 42.377 38.460 -0.737 0.000 1.315 301 Y HN -0.611 7.687 8.280 0.030 0.000 0.455 302 C N -2.566 116.881 119.300 0.244 0.000 3.241 302 C HA 0.460 4.951 4.460 0.052 0.000 0.312 302 C C -2.155 172.973 174.990 0.230 0.000 1.350 302 C CA -2.566 56.529 59.018 0.128 0.000 1.415 302 C CB 4.295 32.035 27.740 0.001 0.000 1.770 302 C HN 0.880 9.296 8.230 0.466 0.093 0.466 303 F N -2.267 117.673 119.950 -0.017 0.000 2.561 303 F HA 0.555 5.018 4.527 -0.299 -0.115 0.313 303 F C -0.626 174.935 175.800 -0.399 0.000 1.126 303 F CA -2.027 55.869 58.000 -0.173 0.000 0.918 303 F CB 3.120 42.095 39.000 -0.043 0.000 1.199 303 F HN 0.241 8.147 8.300 -0.657 0.000 0.444 304 G N 2.780 111.061 108.800 -0.864 0.000 2.617 304 G HA2 -0.266 0.902 3.960 -4.654 0.000 0.686 304 G HA3 -0.266 2.633 3.960 -1.769 0.000 0.686 304 G C -1.038 173.313 174.900 -0.916 0.000 1.214 304 G CA -0.673 43.163 45.100 -2.107 0.000 0.796 304 G HN 0.648 8.467 8.290 -0.572 0.128 0.654 305 V N 2.063 121.564 119.914 -0.688 0.000 2.219 305 V HA -0.560 3.577 4.120 0.027 0.000 0.248 305 V C 1.331 177.303 176.094 -0.204 0.000 1.053 305 V CA 3.920 66.115 62.300 -0.175 0.000 1.009 305 V CB -0.467 31.359 31.823 0.005 0.000 0.636 305 V HN 0.441 8.091 8.190 -0.900 0.000 0.445 306 E N -1.295 118.693 120.200 -0.353 0.000 2.065 306 E HA -0.474 3.742 4.350 -0.222 0.000 0.201 306 E C 2.088 178.566 176.600 -0.204 0.000 1.016 306 E CA 3.237 59.468 56.400 -0.281 0.000 0.818 306 E CB -1.126 28.372 29.700 -0.337 0.000 0.749 306 E HN 0.447 8.506 8.360 -0.501 0.000 0.453 307 D N 0.112 120.344 120.400 -0.280 0.000 2.084 307 D HA -0.182 4.333 4.640 -0.209 0.000 0.194 307 D C 2.441 178.655 176.300 -0.143 0.000 0.990 307 D CA 3.004 56.850 54.000 -0.256 0.000 0.826 307 D CB -0.785 39.752 40.800 -0.438 0.000 0.971 307 D HN 0.120 8.270 8.370 -0.367 0.000 0.453 308 T N 3.235 117.694 114.554 -0.159 0.000 2.759 308 T HA -0.310 4.004 4.350 -0.061 0.000 0.269 308 T C 2.315 177.030 174.700 0.025 0.000 1.042 308 T CA 4.221 66.277 62.100 -0.072 0.000 1.140 308 T CB -0.110 68.695 68.868 -0.106 0.000 0.864 308 T HN 0.380 8.349 8.240 -0.264 0.113 0.455 309 L N 0.765 122.050 121.223 0.103 0.000 2.056 309 L HA -0.354 4.168 4.340 0.304 0.000 0.207 309 L C 1.533 178.417 176.870 0.023 0.000 1.078 309 L CA 3.636 58.566 54.840 0.150 0.000 0.749 309 L CB -0.459 41.649 42.059 0.082 0.000 0.901 309 L HN 0.729 8.852 8.230 0.037 0.129 0.433 310 K N -0.823 119.584 120.400 0.011 0.000 2.032 310 K HA -0.428 3.917 4.320 0.041 0.000 0.209 310 K C 2.485 179.121 176.600 0.061 0.000 1.048 310 K CA 3.649 59.959 56.287 0.038 0.000 0.927 310 K CB -0.213 32.310 32.500 0.038 0.000 0.712 310 K HN -0.084 8.079 8.250 -0.015 0.078 0.441 311 A N -1.712 121.156 122.820 0.080 0.000 2.014 311 A HA -0.122 4.234 4.320 0.059 0.000 0.218 311 A C 1.799 179.371 177.584 -0.020 0.000 1.163 311 A CA 2.632 54.704 52.037 0.057 0.000 0.652 311 A CB -0.600 18.456 19.000 0.093 0.000 0.808 311 A HN -0.294 7.899 8.150 0.071 0.000 0.449 312 L N -2.685 118.501 121.223 -0.062 0.000 2.240 312 L HA -0.305 3.998 4.340 -0.062 0.000 0.211 312 L C 1.235 178.009 176.870 -0.160 0.000 1.106 312 L CA 2.886 57.631 54.840 -0.158 0.000 0.793 312 L CB 0.120 41.996 42.059 -0.306 0.000 0.927 312 L HN -0.459 7.614 8.230 -0.045 0.130 0.446 313 E N -2.211 117.937 120.200 -0.088 0.000 2.216 313 E HA -0.184 4.380 4.350 0.357 0.000 0.192 313 E C 1.747 178.416 176.600 0.115 0.000 0.988 313 E CA 1.958 58.430 56.400 0.119 0.000 0.834 313 E CB -0.274 29.486 29.700 0.101 0.000 0.772 313 E HN -0.397 7.780 8.360 -0.070 0.141 0.479 314 M N -3.556 116.064 119.600 0.035 0.000 2.619 314 M HA 0.039 4.504 4.480 -0.026 0.000 0.251 314 M C 0.322 176.618 176.300 -0.006 0.000 1.106 314 M CA -0.798 54.495 55.300 -0.013 0.000 1.086 314 M CB 0.216 32.780 32.600 -0.060 0.000 1.465 314 M HN -0.640 7.520 8.290 0.015 0.139 0.506 315 G N -3.467 105.364 108.800 0.051 0.000 2.233 315 G HA2 -0.342 3.906 3.960 0.107 0.000 0.270 315 G HA3 -0.342 3.649 3.960 0.051 0.000 0.270 315 G C 0.078 174.973 174.900 -0.008 0.000 1.011 315 G CA 0.872 46.005 45.100 0.054 0.000 0.762 315 G HN -0.746 7.393 8.290 0.088 0.204 0.511 316 A N -1.446 121.340 122.820 -0.057 0.000 2.307 316 A HA 0.180 4.448 4.320 -0.086 0.000 0.218 316 A C -1.351 176.161 177.584 -0.120 0.000 1.228 316 A CA -0.046 51.922 52.037 -0.114 0.000 0.857 316 A CB 0.431 19.294 19.000 -0.229 0.000 0.897 316 A HN -0.062 8.005 8.150 -0.055 0.050 0.495 317 V N -4.715 115.154 119.914 -0.075 0.000 2.311 317 V HA 0.559 4.639 4.120 -0.131 -0.039 0.275 317 V C -0.838 175.216 176.094 -0.065 0.000 1.022 317 V CA -1.741 60.508 62.300 -0.085 0.000 0.830 317 V CB 0.280 32.066 31.823 -0.061 0.000 1.012 317 V HN -0.615 7.472 8.190 -0.039 0.079 0.452 318 E N 7.608 127.742 120.200 -0.109 0.000 2.038 318 E HA -0.240 4.073 4.350 -0.061 0.000 0.195 318 E C -1.006 175.567 176.600 -0.045 0.000 1.000 318 E CA 2.794 59.141 56.400 -0.088 0.000 0.803 318 E CB 0.617 30.225 29.700 -0.153 0.000 0.750 318 E HN 0.277 8.401 8.360 -0.169 0.134 0.448 319 I N -4.664 115.882 120.570 -0.039 0.000 2.534 319 I HA 0.164 4.411 4.170 -0.024 -0.092 0.288 319 I C -2.181 173.925 176.117 -0.019 0.000 1.077 319 I CA -2.884 58.404 61.300 -0.020 0.000 1.051 319 I CB 1.602 39.598 38.000 -0.006 0.000 1.234 319 I HN -0.569 7.609 8.210 -0.053 0.000 0.425 320 L N 8.361 129.543 121.223 -0.068 0.000 2.276 320 L HA 0.338 4.620 4.340 -0.096 0.000 0.286 320 L C -1.918 174.861 176.870 -0.152 0.000 1.061 320 L CA -0.761 53.998 54.840 -0.136 0.000 0.807 320 L CB 2.080 43.979 42.059 -0.268 0.000 1.177 320 L HN 0.551 8.698 8.230 -0.064 0.045 0.429 321 I N 7.222 127.724 120.570 -0.114 0.000 2.390 321 I HA 0.634 4.842 4.170 -0.285 -0.209 0.283 321 I C -1.413 174.575 176.117 -0.214 0.000 1.016 321 I CA -1.220 59.944 61.300 -0.228 0.000 1.151 321 I CB 0.115 37.892 38.000 -0.372 0.000 1.293 321 I HN 0.512 8.707 8.210 -0.024 0.000 0.458 322 V N 5.083 124.827 119.914 -0.282 0.000 3.046 322 V HA 0.693 4.961 4.120 0.003 -0.145 0.316 322 V C -1.082 174.841 176.094 -0.286 0.000 1.104 322 V CA -3.022 59.194 62.300 -0.141 0.000 1.006 322 V CB 4.042 35.870 31.823 0.009 0.000 1.058 322 V HN 0.505 8.519 8.190 -0.294 0.000 0.440 323 Y N 0.098 120.457 120.300 0.097 0.000 2.446 323 Y HA 0.284 5.021 4.550 0.022 -0.174 0.338 323 Y C 1.128 177.078 175.900 0.085 0.000 1.055 323 Y CA -1.143 56.999 58.100 0.070 0.000 1.101 323 Y CB 2.393 40.906 38.460 0.089 0.000 1.221 323 Y HN -0.219 8.267 8.280 0.343 0.000 0.460 324 E N 2.015 122.338 120.200 0.205 0.000 2.038 324 E HA -0.392 4.032 4.350 0.123 0.000 0.195 324 E C 1.496 178.188 176.600 0.153 0.000 1.000 324 E CA 2.576 59.061 56.400 0.141 0.000 0.803 324 E CB -0.003 29.753 29.700 0.094 0.000 0.750 324 E HN 0.104 8.585 8.360 0.202 0.000 0.448 325 N N -0.997 117.797 118.700 0.156 0.000 3.091 325 N HA -0.049 4.755 4.740 0.107 0.000 0.301 325 N C -1.285 174.312 175.510 0.144 0.000 1.325 325 N CA -0.460 52.663 53.050 0.121 0.000 1.143 325 N CB -1.351 37.183 38.487 0.078 0.000 1.450 325 N HN 0.027 8.512 8.380 0.174 0.000 0.542 326 L N 1.222 122.557 121.223 0.188 0.000 2.361 326 L HA 0.044 4.521 4.340 0.228 0.000 0.278 326 L C -0.261 176.712 176.870 0.172 0.000 1.113 326 L CA 0.365 55.336 54.840 0.218 0.000 0.849 326 L CB 0.545 42.770 42.059 0.276 0.000 1.155 326 L HN -0.533 7.724 8.230 0.190 0.087 0.452 327 D N 5.239 125.728 120.400 0.149 0.000 2.352 327 D HA 0.084 4.778 4.640 0.090 0.000 0.236 327 D C -1.585 174.778 176.300 0.104 0.000 1.148 327 D CA 0.287 54.346 54.000 0.099 0.000 0.844 327 D CB -0.205 40.624 40.800 0.050 0.000 0.933 327 D HN 0.421 8.886 8.370 0.159 0.000 0.507 328 I N -2.781 117.894 120.570 0.174 0.000 2.498 328 I HA 0.687 5.125 4.170 0.110 -0.202 0.290 328 I C -2.113 174.128 176.117 0.206 0.000 1.032 328 I CA -1.637 59.779 61.300 0.194 0.000 1.073 328 I CB 2.212 40.412 38.000 0.334 0.000 1.251 328 I HN -0.551 7.667 8.210 0.206 0.115 0.426 329 M N 2.557 122.277 119.600 0.201 0.000 2.618 329 M HA 0.314 4.988 4.480 0.183 -0.084 0.281 329 M C -2.433 174.041 176.300 0.291 0.000 1.267 329 M CA -0.701 54.754 55.300 0.258 0.000 0.845 329 M CB 5.275 38.114 32.600 0.398 0.000 1.732 329 M HN -0.383 7.992 8.290 0.142 0.000 0.461 330 R N 0.165 120.750 120.500 0.141 0.000 2.234 330 R HA 0.199 4.582 4.340 0.072 0.000 0.324 330 R C -1.985 174.399 176.300 0.140 0.000 1.054 330 R CA -0.362 55.757 56.100 0.033 0.000 0.912 330 R CB 1.578 31.680 30.300 -0.331 0.000 1.030 330 R HN 0.320 8.616 8.270 0.043 0.000 0.455 331 Y N 4.301 124.546 120.300 -0.091 0.000 2.562 331 Y HA 0.478 5.075 4.550 -0.136 -0.128 0.343 331 Y C -0.787 175.014 175.900 -0.165 0.000 1.025 331 Y CA -1.991 56.035 58.100 -0.125 0.000 1.082 331 Y CB 4.560 42.967 38.460 -0.089 0.000 1.264 331 Y HN -0.377 8.074 8.280 0.285 0.000 0.478 332 V N -2.699 117.147 119.914 -0.113 0.000 2.349 332 V HA 0.530 4.744 4.120 -0.076 -0.139 0.284 332 V C -1.583 174.384 176.094 -0.212 0.000 1.014 332 V CA -0.970 61.251 62.300 -0.131 0.000 0.826 332 V CB 0.979 32.726 31.823 -0.126 0.000 1.009 332 V HN -0.088 7.986 8.190 -0.193 0.000 0.431 333 L N 5.729 126.858 121.223 -0.156 0.000 2.343 333 L HA 0.695 5.025 4.340 -0.285 -0.161 0.275 333 L C 0.225 177.122 176.870 0.045 0.000 1.056 333 L CA -2.261 52.488 54.840 -0.152 0.000 0.804 333 L CB 0.826 42.811 42.059 -0.122 0.000 1.203 333 L HN 1.094 9.167 8.230 -0.094 0.101 0.440 334 H N 0.983 120.045 119.070 -0.014 0.000 2.497 334 H HA 0.319 4.876 4.556 0.002 0.000 0.331 334 H C -0.401 174.959 175.328 0.053 0.000 1.457 334 H CA -0.482 55.572 56.048 0.010 0.000 1.459 334 H CB 2.671 32.431 29.762 -0.003 0.000 1.728 334 H HN 0.338 8.564 8.280 0.013 0.062 0.691 335 C N -2.608 116.784 119.300 0.154 0.000 2.486 335 C HA 0.189 4.723 4.460 0.125 0.000 0.348 335 C C 0.469 175.501 174.990 0.069 0.000 1.203 335 C CA -1.979 57.096 59.018 0.095 0.000 1.911 335 C CB 3.095 30.864 27.740 0.047 0.000 2.340 335 C HN 0.113 8.395 8.230 0.086 0.000 0.511 336 Q N 3.076 122.909 119.800 0.056 0.000 2.084 336 Q HA -0.195 4.176 4.340 0.050 0.000 0.202 336 Q C 1.200 177.213 176.000 0.021 0.000 0.978 336 Q CA 2.431 58.258 55.803 0.040 0.000 0.844 336 Q CB 0.199 28.955 28.738 0.030 0.000 0.898 336 Q HN 0.399 8.834 8.270 0.058 -0.130 0.426 337 G N -1.833 106.974 108.800 0.010 0.000 2.986 337 G HA2 -0.042 3.916 3.960 -0.002 0.000 0.213 337 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.213 337 G C -1.303 173.583 174.900 -0.024 0.000 1.156 337 G CA -0.401 44.697 45.100 -0.004 0.000 0.763 337 G HN 0.068 8.358 8.290 0.015 0.009 0.547 338 T N -4.512 110.019 114.554 -0.038 0.000 0.541 338 T HA -0.478 3.785 4.350 -0.145 0.000 0.774 338 T C -0.277 174.372 174.700 -0.085 0.000 0.992 338 T CA 0.726 62.765 62.100 -0.101 0.000 4.077 338 T CB -0.996 67.800 68.868 -0.119 0.000 2.303 338 T HN -0.718 7.325 8.240 -0.015 0.188 0.398 339 E N -2.622 117.508 120.200 -0.116 0.000 2.971 339 E HA -0.375 3.924 4.350 -0.086 0.000 0.278 339 E C -1.453 175.117 176.600 -0.050 0.000 1.009 339 E CA 0.971 57.326 56.400 -0.076 0.000 0.862 339 E CB -0.138 29.534 29.700 -0.047 0.000 1.436 339 E HN 0.292 8.549 8.360 -0.172 0.000 0.434 340 E N -1.171 118.997 120.200 -0.055 0.000 2.406 340 E HA 0.140 4.488 4.350 -0.003 0.000 0.297 340 E C -2.230 174.382 176.600 0.019 0.000 0.917 340 E CA -0.597 55.798 56.400 -0.009 0.000 0.795 340 E CB 1.545 31.250 29.700 0.009 0.000 1.285 340 E HN -0.460 7.803 8.360 -0.100 0.038 0.400 341 E N 4.239 124.464 120.200 0.043 0.000 2.183 341 E HA 0.315 4.880 4.350 0.144 -0.129 0.271 341 E C -1.099 175.543 176.600 0.070 0.000 0.919 341 E CA -1.210 55.244 56.400 0.089 0.000 0.781 341 E CB 2.084 31.840 29.700 0.092 0.000 1.140 341 E HN 0.123 8.501 8.360 0.030 0.000 0.402 342 K N 3.779 124.223 120.400 0.073 0.000 2.316 342 K HA 0.350 4.700 4.320 0.050 0.000 0.251 342 K C -2.356 174.253 176.600 0.015 0.000 0.934 342 K CA -1.969 54.349 56.287 0.051 0.000 0.802 342 K CB 2.801 35.348 32.500 0.077 0.000 1.171 342 K HN 0.992 9.184 8.250 0.090 0.113 0.426 343 I N 3.868 124.447 120.570 0.014 0.000 2.382 343 I HA 0.647 5.006 4.170 -0.007 -0.194 0.286 343 I C -0.805 175.329 176.117 0.029 0.000 1.002 343 I CA -2.879 58.422 61.300 0.002 0.000 1.135 343 I CB -0.539 37.447 38.000 -0.023 0.000 1.288 343 I HN 0.254 8.479 8.210 0.026 0.000 0.448 344 L N 7.259 128.520 121.223 0.062 0.000 2.350 344 L HA 0.464 4.898 4.340 0.156 0.000 0.260 344 L C -2.415 174.583 176.870 0.213 0.000 1.015 344 L CA -1.631 53.293 54.840 0.140 0.000 0.821 344 L CB 4.992 47.105 42.059 0.090 0.000 1.370 344 L HN -0.250 8.015 8.230 0.058 0.000 0.416 345 Y N 1.821 122.125 120.300 0.007 0.000 2.383 345 Y HA 0.634 5.384 4.550 0.015 -0.190 0.344 345 Y C -1.642 174.237 175.900 -0.034 0.000 0.986 345 Y CA -3.522 54.584 58.100 0.009 0.000 1.175 345 Y CB -0.039 38.450 38.460 0.048 0.000 1.152 345 Y HN -0.053 8.675 8.280 0.745 0.000 0.511 346 L N 4.819 125.894 121.223 -0.247 0.000 2.323 346 L HA 0.514 4.705 4.340 -0.494 -0.147 0.265 346 L C 0.379 177.055 176.870 -0.323 0.000 1.012 346 L CA -2.217 52.377 54.840 -0.410 0.000 0.820 346 L CB 3.169 44.941 42.059 -0.478 0.000 1.334 346 L HN -0.308 7.829 8.230 -0.156 0.000 0.427 347 T N -2.487 111.888 114.554 -0.297 0.000 2.923 347 T HA 0.884 5.439 4.350 -0.114 -0.273 0.281 347 T C -0.516 174.094 174.700 -0.150 0.000 0.995 347 T CA -3.318 58.676 62.100 -0.176 0.000 0.985 347 T CB 0.020 68.794 68.868 -0.157 0.000 1.114 347 T HN -0.344 7.860 8.240 -0.343 -0.169 0.548 348 P HA -0.250 4.166 4.420 -0.007 0.000 0.216 348 P C 1.734 178.996 177.300 -0.065 0.000 1.154 348 P CA 2.939 66.016 63.100 -0.038 0.000 0.865 348 P CB 0.083 31.776 31.700 -0.012 0.000 0.789 349 E N -3.554 116.592 120.200 -0.090 0.000 2.038 349 E HA -0.317 3.992 4.350 -0.069 0.000 0.195 349 E C 2.195 178.705 176.600 -0.150 0.000 1.000 349 E CA 3.412 59.752 56.400 -0.100 0.000 0.803 349 E CB -0.566 29.072 29.700 -0.104 0.000 0.750 349 E HN 0.457 8.757 8.360 -0.089 0.007 0.448 350 Q N -1.917 117.742 119.800 -0.235 0.000 2.046 350 Q HA -0.297 3.825 4.340 -0.363 0.000 0.200 350 Q C 2.911 178.642 176.000 -0.450 0.000 0.975 350 Q CA 2.794 58.360 55.803 -0.395 0.000 0.836 350 Q CB 0.286 28.730 28.738 -0.490 0.000 0.896 350 Q HN -0.448 7.686 8.270 -0.226 0.000 0.428 351 E N -0.831 119.189 120.200 -0.299 0.000 2.153 351 E HA -0.305 4.112 4.350 0.111 0.000 0.194 351 E C 1.074 177.746 176.600 0.120 0.000 0.988 351 E CA 2.397 58.758 56.400 -0.066 0.000 0.811 351 E CB -0.265 29.356 29.700 -0.132 0.000 0.746 351 E HN 0.392 8.467 8.360 -0.288 0.112 0.466 352 K N -2.753 117.663 120.400 0.026 0.000 2.152 352 K HA -0.270 4.104 4.320 0.091 0.000 0.206 352 K C 0.881 177.538 176.600 0.094 0.000 1.048 352 K CA 2.311 58.634 56.287 0.061 0.000 0.933 352 K CB 0.043 32.553 32.500 0.017 0.000 0.721 352 K HN -0.230 7.781 8.250 -0.045 0.212 0.447 353 D N -1.253 119.186 120.400 0.064 0.000 2.845 353 D HA 0.056 4.787 4.640 0.152 0.000 0.235 353 D C -0.987 175.509 176.300 0.326 0.000 1.158 353 D CA -1.330 52.747 54.000 0.129 0.000 0.990 353 D CB -1.348 39.468 40.800 0.027 0.000 1.094 353 D HN -0.505 7.723 8.370 -0.030 0.125 0.486 354 K N 2.471 123.069 120.400 0.330 0.000 2.025 354 K HA -0.385 4.310 4.320 0.624 0.000 0.207 354 K C 1.344 178.063 176.600 0.198 0.000 1.049 354 K CA 3.702 60.202 56.287 0.356 0.000 0.933 354 K CB 0.246 32.863 32.500 0.194 0.000 0.714 354 K HN -0.470 7.849 8.250 0.228 0.069 0.438 355 S N -1.109 114.642 115.700 0.085 0.000 2.353 355 S HA -0.314 4.112 4.470 -0.073 0.000 0.222 355 S C 2.022 176.556 174.600 -0.111 0.000 1.035 355 S CA 3.034 61.182 58.200 -0.087 0.000 1.025 355 S CB -0.348 62.712 63.200 -0.234 0.000 0.902 355 S HN 0.158 8.527 8.310 0.099 0.000 0.440 356 H N 0.345 119.502 119.070 0.145 0.000 2.370 356 H HA 0.007 4.634 4.556 0.119 0.000 0.304 356 H C 1.663 177.146 175.328 0.259 0.000 1.055 356 H CA 1.971 58.106 56.048 0.144 0.000 1.373 356 H CB 1.044 30.857 29.762 0.085 0.000 1.423 356 H HN -0.717 7.772 8.280 0.121 -0.137 0.533 357 F N -2.778 117.281 119.950 0.182 0.000 3.059 357 F HA -0.465 4.218 4.527 0.108 -0.091 0.290 357 F C -1.699 174.215 175.800 0.190 0.000 0.786 357 F CA 1.182 59.273 58.000 0.153 0.000 1.060 357 F CB -1.281 37.807 39.000 0.147 0.000 1.327 357 F HN 0.389 9.269 8.300 0.406 -0.336 0.409 358 T N -4.623 110.055 114.554 0.207 0.000 2.864 358 T HA 0.080 4.455 4.350 0.042 0.000 0.276 358 T C -1.212 173.485 174.700 -0.006 0.000 1.006 358 T CA -1.743 60.402 62.100 0.076 0.000 0.970 358 T CB 2.029 70.940 68.868 0.071 0.000 1.420 358 T HN -0.522 7.781 8.240 0.260 0.094 0.601 359 D N 0.126 120.503 120.400 -0.039 0.000 2.787 359 D HA 0.171 4.772 4.640 -0.065 0.000 0.246 359 D C 0.123 176.387 176.300 -0.059 0.000 1.150 359 D CA -0.710 53.255 54.000 -0.057 0.000 0.864 359 D CB 2.876 43.642 40.800 -0.057 0.000 1.481 359 D HN -0.005 8.339 8.370 -0.045 0.000 0.509 360 K N 2.399 122.757 120.400 -0.071 0.000 2.574 360 K HA -0.118 4.160 4.320 -0.070 0.000 0.193 360 K C 0.269 176.839 176.600 -0.051 0.000 1.035 360 K CA 2.051 58.297 56.287 -0.069 0.000 0.982 360 K CB -0.099 32.353 32.500 -0.080 0.000 0.795 360 K HN 0.459 8.662 8.250 -0.077 0.000 0.491 361 E N -2.506 117.666 120.200 -0.047 0.000 2.340 361 E HA -0.046 4.283 4.350 -0.035 0.000 0.198 361 E C 0.464 177.044 176.600 -0.034 0.000 0.961 361 E CA 1.006 57.383 56.400 -0.038 0.000 0.905 361 E CB 0.492 30.170 29.700 -0.036 0.000 0.884 361 E HN -0.004 8.232 8.360 -0.051 0.093 0.491 362 T N -2.320 112.211 114.554 -0.038 0.000 3.019 362 T HA 0.093 4.425 4.350 -0.030 0.000 0.247 362 T C 0.704 175.380 174.700 -0.039 0.000 0.992 362 T CA -0.638 61.440 62.100 -0.036 0.000 1.036 362 T CB 1.744 70.588 68.868 -0.039 0.000 1.063 362 T HN -0.601 7.515 8.240 -0.044 0.098 0.476 363 G N 3.145 111.918 108.800 -0.045 0.000 2.212 363 G HA2 -0.339 3.653 3.960 -0.033 0.000 0.255 363 G HA3 -0.339 3.603 3.960 -0.029 0.000 0.255 363 G C -0.112 174.753 174.900 -0.057 0.000 1.062 363 G CA 0.477 45.554 45.100 -0.039 0.000 0.815 363 G HN -0.018 8.143 8.290 -0.048 0.100 0.497 364 Q N -1.707 118.032 119.800 -0.102 0.000 3.220 364 Q HA -0.196 4.056 4.340 -0.147 0.000 0.191 364 Q C -0.120 175.772 176.000 -0.180 0.000 1.184 364 Q CA 1.250 56.937 55.803 -0.192 0.000 1.277 364 Q CB 0.676 29.193 28.738 -0.368 0.000 1.373 364 Q HN -0.314 7.900 8.270 -0.094 0.000 0.715 365 E N -0.742 119.291 120.200 -0.279 0.000 2.873 365 E HA 0.218 4.556 4.350 -0.022 0.000 0.232 365 E C -1.795 174.817 176.600 0.020 0.000 1.123 365 E CA -0.520 55.828 56.400 -0.087 0.000 0.809 365 E CB -0.120 29.575 29.700 -0.008 0.000 1.366 365 E HN 0.187 8.271 8.360 -0.459 0.000 0.400 366 H N 1.801 120.963 119.070 0.153 0.000 2.679 366 H HA 0.372 5.020 4.556 0.152 0.000 0.360 366 H C -1.069 174.351 175.328 0.153 0.000 1.105 366 H CA -1.094 55.074 56.048 0.199 0.000 1.196 366 H CB 3.279 33.278 29.762 0.395 0.000 1.636 366 H HN -0.317 8.034 8.280 0.118 0.000 0.531 367 E N 3.285 123.577 120.200 0.154 0.000 2.409 367 E HA 0.211 4.583 4.350 0.036 0.000 0.259 367 E C -1.717 174.727 176.600 -0.259 0.000 0.932 367 E CA -0.938 55.458 56.400 -0.007 0.000 0.809 367 E CB 2.479 32.209 29.700 0.049 0.000 1.341 367 E HN 0.391 8.889 8.360 0.133 -0.058 0.405 368 L N 6.689 127.666 121.223 -0.411 0.000 2.410 368 L HA -0.035 4.120 4.340 -0.595 -0.173 0.273 368 L C -1.254 175.399 176.870 -0.363 0.000 1.152 368 L CA 0.741 55.261 54.840 -0.533 0.000 0.855 368 L CB 0.591 42.271 42.059 -0.631 0.000 1.129 368 L HN -0.205 7.839 8.230 -0.310 0.000 0.463 369 I N 4.784 125.122 120.570 -0.388 0.000 3.565 369 I HA 0.204 4.205 4.170 -0.281 0.000 0.287 369 I C 0.026 175.996 176.117 -0.244 0.000 1.193 369 I CA -0.150 60.951 61.300 -0.331 0.000 1.402 369 I CB 0.859 38.598 38.000 -0.433 0.000 1.284 369 I HN 0.068 8.038 8.210 -0.400 0.000 0.454 370 E N -1.372 118.665 120.200 -0.272 0.000 2.416 370 E HA 0.222 4.431 4.350 -0.235 0.000 0.273 370 E C -2.417 173.919 176.600 -0.440 0.000 0.935 370 E CA -1.156 55.082 56.400 -0.270 0.000 0.784 370 E CB 3.637 33.219 29.700 -0.196 0.000 1.301 370 E HN -0.469 7.711 8.360 -0.300 0.000 0.454 371 S N 1.093 116.492 115.700 -0.502 0.000 2.720 371 S HA 0.584 4.555 4.470 -1.072 -0.145 0.278 371 S C -1.119 173.204 174.600 -0.462 0.000 1.172 371 S CA -0.876 56.792 58.200 -0.887 0.000 1.019 371 S CB 2.068 64.416 63.200 -1.420 0.000 1.049 371 S HN 0.231 8.335 8.310 -0.343 0.000 0.483 372 M N 4.919 124.316 119.600 -0.339 0.000 2.243 372 M HA 0.538 4.961 4.480 -0.094 0.000 0.324 372 M C -2.875 173.407 176.300 -0.030 0.000 1.031 372 M CA -3.122 52.100 55.300 -0.131 0.000 0.949 372 M CB 2.887 35.429 32.600 -0.097 0.000 1.615 372 M HN 0.784 8.839 8.290 -0.393 0.000 0.430 373 P HA 0.082 4.589 4.420 0.144 0.000 0.262 373 P C -0.051 177.342 177.300 0.156 0.000 1.199 373 P CA 0.219 63.392 63.100 0.122 0.000 0.763 373 P CB 0.193 31.968 31.700 0.125 0.000 0.790 374 L N 4.732 126.040 121.223 0.141 0.000 2.083 374 L HA -0.340 4.018 4.340 0.029 0.000 0.209 374 L C 1.736 178.760 176.870 0.257 0.000 1.083 374 L CA 3.475 58.381 54.840 0.110 0.000 0.752 374 L CB -0.182 41.919 42.059 0.070 0.000 0.899 374 L HN 0.087 8.409 8.230 0.153 0.000 0.433 375 L N -0.207 121.191 121.223 0.292 0.000 1.994 375 L HA -0.442 4.173 4.340 0.458 0.000 0.208 375 L C 1.524 178.578 176.870 0.306 0.000 1.071 375 L CA 4.256 59.297 54.840 0.335 0.000 0.745 375 L CB -0.790 41.418 42.059 0.248 0.000 0.892 375 L HN 0.198 8.576 8.230 0.246 0.000 0.431 376 E N -2.259 118.085 120.200 0.241 0.000 2.110 376 E HA -0.399 4.058 4.350 0.178 0.000 0.193 376 E C 2.268 179.018 176.600 0.250 0.000 0.988 376 E CA 3.132 59.657 56.400 0.208 0.000 0.804 376 E CB -0.525 29.274 29.700 0.164 0.000 0.745 376 E HN -0.006 8.484 8.360 0.217 0.000 0.458 377 W N 0.703 122.049 121.300 0.077 0.000 2.358 377 W HA -0.369 4.330 4.660 0.065 0.000 0.303 377 W C 1.824 178.437 176.519 0.158 0.000 1.208 377 W CA 3.805 61.179 57.345 0.048 0.000 1.274 377 W CB 0.043 29.459 29.460 -0.074 0.000 1.138 377 W HN 0.110 8.433 8.180 0.381 0.085 0.515 378 F N -3.361 116.751 119.950 0.270 0.000 2.325 378 F HA -0.355 4.140 4.527 -0.053 0.000 0.299 378 F C 0.551 176.421 175.800 0.116 0.000 1.090 378 F CA 2.253 60.325 58.000 0.121 0.000 1.392 378 F CB -0.408 38.717 39.000 0.208 0.000 1.053 378 F HN -0.180 8.201 8.300 0.456 0.192 0.521 379 A N -4.415 118.596 122.820 0.318 0.000 2.218 379 A HA -0.022 4.442 4.320 0.241 0.000 0.209 379 A C -0.527 177.271 177.584 0.355 0.000 1.168 379 A CA 1.120 53.318 52.037 0.269 0.000 0.804 379 A CB 0.150 19.241 19.000 0.152 0.000 0.834 379 A HN -0.463 7.724 8.150 0.305 0.146 0.482 380 N N -4.740 114.060 118.700 0.166 0.000 2.220 380 N HA 0.052 4.844 4.740 0.087 0.000 0.195 380 N C -0.375 175.020 175.510 -0.192 0.000 1.123 380 N CA 0.685 53.749 53.050 0.023 0.000 0.874 380 N CB 1.455 39.942 38.487 -0.000 0.000 0.995 380 N HN -0.663 7.607 8.380 0.108 0.175 0.498 381 N N -2.567 115.983 118.700 -0.251 0.000 2.241 381 N HA 0.249 4.671 4.740 -0.530 0.000 0.238 381 N C 0.218 175.547 175.510 -0.302 0.000 1.244 381 N CA -0.507 52.253 53.050 -0.483 0.000 0.880 381 N CB 1.242 39.253 38.487 -0.793 0.000 1.179 381 N HN -0.566 7.757 8.380 -0.095 0.000 0.513 382 Y N -2.193 118.079 120.300 -0.048 0.000 2.497 382 Y HA -0.415 4.261 4.550 0.210 0.000 0.292 382 Y C -0.341 175.551 175.900 -0.014 0.000 1.137 382 Y CA 2.295 60.429 58.100 0.055 0.000 1.285 382 Y CB -0.953 37.524 38.460 0.028 0.000 0.991 382 Y HN -0.473 7.842 8.280 0.058 0.000 0.556 383 K N -2.550 117.446 120.400 -0.673 0.000 2.098 383 K HA -0.263 3.903 4.320 -0.256 0.000 0.203 383 K C 1.414 177.822 176.600 -0.319 0.000 1.051 383 K CA 1.244 57.254 56.287 -0.463 0.000 0.957 383 K CB -0.603 31.552 32.500 -0.576 0.000 0.738 383 K HN -0.268 7.351 8.250 -0.971 0.048 0.447 384 K N -1.057 119.062 120.400 -0.469 0.000 2.057 384 K HA -0.244 3.869 4.320 -0.345 0.000 0.207 384 K C 1.406 177.759 176.600 -0.412 0.000 1.049 384 K CA 2.445 58.428 56.287 -0.507 0.000 0.931 384 K CB -0.267 31.773 32.500 -0.767 0.000 0.714 384 K HN -0.297 7.611 8.250 -0.569 0.000 0.440 385 F N -5.414 114.482 119.950 -0.090 0.000 2.710 385 F HA 0.036 4.547 4.527 -0.027 0.000 0.298 385 F C 0.624 176.407 175.800 -0.028 0.000 1.137 385 F CA -0.131 57.847 58.000 -0.037 0.000 1.444 385 F CB 0.302 39.300 39.000 -0.003 0.000 1.111 385 F HN -0.721 7.261 8.300 -0.512 0.010 0.580 386 G N -2.087 106.761 108.800 0.080 0.000 2.189 386 G HA2 -0.466 3.564 3.960 0.022 0.000 0.267 386 G HA3 -0.466 3.521 3.960 0.046 0.000 0.267 386 G C -0.991 173.965 174.900 0.093 0.000 0.975 386 G CA 0.367 45.502 45.100 0.058 0.000 0.644 386 G HN -0.624 7.457 8.290 -0.011 0.203 0.537 387 A N -1.362 121.546 122.820 0.148 0.000 2.271 387 A HA 0.340 4.983 4.320 0.056 -0.289 0.288 387 A C -0.744 176.922 177.584 0.138 0.000 1.094 387 A CA -1.316 50.785 52.037 0.107 0.000 0.828 387 A CB 1.465 20.512 19.000 0.078 0.000 1.091 387 A HN -0.899 7.290 8.150 0.215 0.091 0.493 388 T N 1.969 116.552 114.554 0.048 0.000 2.853 388 T HA 0.129 4.501 4.350 0.037 0.000 0.317 388 T C -1.311 173.335 174.700 -0.090 0.000 1.059 388 T CA -0.251 61.845 62.100 -0.007 0.000 0.954 388 T CB -0.672 68.177 68.868 -0.032 0.000 0.994 388 T HN -0.038 8.259 8.240 0.011 -0.051 0.479 389 L N 8.238 129.375 121.223 -0.143 0.000 2.515 389 L HA -0.090 4.280 4.340 -0.157 -0.124 0.281 389 L C -1.010 175.731 176.870 -0.215 0.000 1.131 389 L CA 0.230 54.968 54.840 -0.170 0.000 0.905 389 L CB -0.503 41.496 42.059 -0.100 0.000 1.246 389 L HN 0.538 8.675 8.230 -0.155 0.000 0.463 390 E N 7.855 127.941 120.200 -0.190 0.000 2.129 390 E HA 0.256 4.494 4.350 -0.186 0.000 0.268 390 E C -1.476 174.990 176.600 -0.224 0.000 0.900 390 E CA -2.361 53.922 56.400 -0.194 0.000 0.755 390 E CB 1.869 31.461 29.700 -0.181 0.000 1.117 390 E HN 1.087 9.213 8.360 -0.186 0.123 0.410 391 I N 6.165 126.623 120.570 -0.187 0.000 2.308 391 I HA 0.496 4.725 4.170 -0.229 -0.197 0.293 391 I C 0.433 176.407 176.117 -0.238 0.000 1.078 391 I CA -2.259 58.928 61.300 -0.189 0.000 1.292 391 I CB -1.719 36.230 38.000 -0.085 0.000 1.423 391 I HN 0.453 8.568 8.210 -0.158 0.000 0.493 392 V N 0.227 119.881 119.914 -0.433 0.000 3.438 392 V HA 0.429 4.533 4.120 -0.247 -0.133 0.298 392 V C -1.498 174.530 176.094 -0.110 0.000 1.148 392 V CA -2.983 59.077 62.300 -0.399 0.000 0.994 392 V CB 2.265 33.707 31.823 -0.635 0.000 1.236 392 V HN 0.642 8.358 8.190 -0.633 0.095 0.455 393 T N -6.351 108.302 114.554 0.165 0.000 2.889 393 T HA 0.219 4.990 4.350 0.702 0.000 0.315 393 T C -1.022 173.846 174.700 0.280 0.000 1.291 393 T CA -1.679 60.644 62.100 0.372 0.000 1.028 393 T CB 3.192 72.127 68.868 0.112 0.000 1.235 393 T HN -0.421 7.844 8.240 0.043 0.000 0.491 394 D N -0.755 119.698 120.400 0.088 0.000 2.358 394 D HA -0.175 4.554 4.640 0.039 -0.066 0.241 394 D C 1.049 177.352 176.300 0.004 0.000 1.094 394 D CA 0.769 54.766 54.000 -0.004 0.000 0.907 394 D CB -0.700 40.033 40.800 -0.111 0.000 0.893 394 D HN 0.389 8.766 8.370 0.012 0.000 0.528 395 K N -0.959 119.446 120.400 0.008 0.000 2.097 395 K HA -0.191 4.123 4.320 -0.010 0.000 0.206 395 K C 0.497 177.096 176.600 -0.001 0.000 1.049 395 K CA 1.385 57.665 56.287 -0.013 0.000 0.933 395 K CB 0.152 32.622 32.500 -0.051 0.000 0.717 395 K HN -0.128 8.010 8.250 0.026 0.128 0.442 396 S N -1.580 114.123 115.700 0.004 0.000 2.707 396 S HA 0.188 4.676 4.470 0.031 0.000 0.276 396 S C 0.644 175.255 174.600 0.019 0.000 1.179 396 S CA -1.004 57.208 58.200 0.020 0.000 0.992 396 S CB 1.331 64.543 63.200 0.020 0.000 1.030 396 S HN -0.654 7.658 8.310 0.004 0.000 0.554 397 Q N 0.918 120.729 119.800 0.018 0.000 2.050 397 Q HA -0.316 4.018 4.340 -0.009 0.000 0.202 397 Q C 1.884 177.882 176.000 -0.003 0.000 0.980 397 Q CA 3.506 59.309 55.803 0.000 0.000 0.840 397 Q CB 0.087 28.825 28.738 -0.001 0.000 0.898 397 Q HN 0.392 8.678 8.270 0.027 0.000 0.424 398 E N -0.898 119.316 120.200 0.022 0.000 2.110 398 E HA -0.283 4.091 4.350 0.041 0.000 0.193 398 E C 2.292 178.953 176.600 0.100 0.000 0.988 398 E CA 3.262 59.698 56.400 0.060 0.000 0.804 398 E CB -1.383 28.361 29.700 0.073 0.000 0.745 398 E HN 0.210 8.586 8.360 0.026 0.000 0.458 399 G N -3.483 105.361 108.800 0.074 0.000 2.470 399 G HA2 -0.203 3.889 3.960 0.220 0.000 0.220 399 G HA3 -0.203 4.070 3.960 0.139 -0.230 0.220 399 G C 1.232 176.212 174.900 0.133 0.000 1.121 399 G CA 1.669 46.861 45.100 0.154 0.000 0.766 399 G HN 0.456 8.689 8.290 0.042 0.083 0.553 400 S N 0.551 116.283 115.700 0.053 0.000 2.470 400 S HA -0.012 4.448 4.470 -0.017 0.000 0.225 400 S C 1.445 176.039 174.600 -0.011 0.000 1.006 400 S CA 2.621 60.820 58.200 -0.001 0.000 0.934 400 S CB 0.010 63.192 63.200 -0.030 0.000 0.778 400 S HN -0.496 7.642 8.310 0.038 0.195 0.517 401 Q N 2.599 122.387 119.800 -0.020 0.000 2.083 401 Q HA -0.250 3.878 4.340 -0.353 0.000 0.198 401 Q C 2.290 178.405 176.000 0.191 0.000 0.969 401 Q CA 3.011 58.661 55.803 -0.254 0.000 0.838 401 Q CB -0.037 28.219 28.738 -0.804 0.000 0.900 401 Q HN -0.324 7.786 8.270 0.027 0.176 0.436 402 F N -0.231 119.893 119.950 0.290 0.000 2.134 402 F HA -0.343 4.468 4.527 0.472 0.000 0.299 402 F C 1.905 177.832 175.800 0.211 0.000 1.097 402 F CA 4.006 62.225 58.000 0.365 0.000 1.264 402 F CB -0.345 38.910 39.000 0.424 0.000 1.001 402 F HN -0.496 8.220 8.300 0.693 0.000 0.479 403 V N -1.355 118.686 119.914 0.211 0.000 2.407 403 V HA -0.548 3.586 4.120 0.023 0.000 0.248 403 V C 1.783 177.901 176.094 0.040 0.000 1.055 403 V CA 4.079 66.398 62.300 0.030 0.000 1.049 403 V CB -0.487 31.280 31.823 -0.094 0.000 0.662 403 V HN -0.577 7.729 8.190 0.204 0.006 0.455 404 K N -1.890 118.534 120.400 0.040 0.000 2.062 404 K HA -0.287 4.017 4.320 -0.027 0.000 0.205 404 K C 2.563 179.178 176.600 0.025 0.000 1.051 404 K CA 2.307 58.593 56.287 -0.001 0.000 0.941 404 K CB -0.166 32.304 32.500 -0.051 0.000 0.719 404 K HN -0.818 7.363 8.250 0.051 0.099 0.440 405 G N -2.521 106.360 108.800 0.136 0.000 2.418 405 G HA2 -0.200 3.719 3.960 -0.068 0.000 0.217 405 G HA3 -0.200 3.862 3.960 0.170 0.000 0.217 405 G C -0.208 174.682 174.900 -0.017 0.000 1.158 405 G CA 1.890 47.016 45.100 0.043 0.000 0.771 405 G HN 0.220 8.468 8.290 0.234 0.183 0.545 406 F N -0.302 119.655 119.950 0.013 0.000 1.793 406 F HA -0.040 4.574 4.527 0.146 0.000 0.236 406 F C -1.686 174.182 175.800 0.114 0.000 1.208 406 F CA 0.488 58.570 58.000 0.137 0.000 1.311 406 F CB 3.057 42.228 39.000 0.284 0.000 1.820 406 F HN -0.222 8.219 8.300 0.235 0.000 0.373 407 G N -0.398 108.639 108.800 0.394 0.000 2.587 407 G HA2 -0.057 4.003 3.960 0.083 0.000 0.216 407 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.216 407 G C -1.278 173.832 174.900 0.350 0.000 1.124 407 G CA -0.113 45.098 45.100 0.185 0.000 0.858 407 G HN -0.451 8.187 8.290 0.578 0.000 0.523 408 G N -1.766 107.323 108.800 0.483 0.000 3.134 408 G HA2 -0.200 4.083 3.960 0.538 0.000 0.195 408 G HA3 -0.200 4.050 3.960 0.483 0.000 0.195 408 G C -2.348 172.935 174.900 0.639 0.000 1.054 408 G CA 0.078 45.517 45.100 0.565 0.000 0.828 408 G HN -0.057 8.550 8.290 0.529 0.000 0.462 409 I N 0.406 121.254 120.570 0.464 0.000 2.569 409 I HA 0.528 4.851 4.170 0.254 0.000 0.290 409 I C -1.729 174.405 176.117 0.029 0.000 1.088 409 I CA -1.691 59.730 61.300 0.202 0.000 1.047 409 I CB 3.596 41.636 38.000 0.067 0.000 1.237 409 I HN -0.649 7.885 8.210 0.539 0.000 0.421 410 G N 3.787 112.641 108.800 0.091 0.000 2.733 410 G HA2 0.609 4.587 3.960 -0.174 0.000 0.297 410 G HA3 0.609 4.261 3.960 -0.514 0.000 0.297 410 G C -2.700 172.269 174.900 0.116 0.000 1.422 410 G CA -0.487 44.564 45.100 -0.082 0.000 0.942 410 G HN 0.256 8.635 8.290 0.149 0.000 0.510 411 G N -0.776 108.143 108.800 0.198 0.000 2.524 411 G HA2 0.974 5.002 3.960 0.114 0.000 0.310 411 G HA3 0.974 4.967 3.960 0.056 0.000 0.310 411 G C -2.398 172.698 174.900 0.326 0.000 1.279 411 G CA -1.755 43.452 45.100 0.178 0.000 0.974 411 G HN 0.526 8.852 8.290 0.262 0.121 0.484 412 I N 2.323 122.999 120.570 0.176 0.000 2.354 412 I HA 0.258 4.419 4.170 -0.184 -0.102 0.292 412 I C -0.526 175.425 176.117 -0.276 0.000 0.989 412 I CA -0.731 60.542 61.300 -0.044 0.000 1.188 412 I CB 1.861 39.941 38.000 0.133 0.000 1.342 412 I HN 0.250 8.522 8.210 0.103 0.000 0.457 413 L N 5.486 126.395 121.223 -0.524 0.000 2.399 413 L HA 0.224 4.538 4.340 -0.240 -0.119 0.266 413 L C 0.274 176.919 176.870 -0.374 0.000 1.114 413 L CA -0.546 54.075 54.840 -0.364 0.000 0.804 413 L CB 0.583 42.440 42.059 -0.336 0.000 1.146 413 L HN 0.637 8.202 8.230 -0.900 0.125 0.451 414 R N -0.759 119.586 120.500 -0.259 0.000 2.092 414 R HA -0.283 3.916 4.340 -0.392 -0.095 0.231 414 R C 0.118 176.025 176.300 -0.654 0.000 1.119 414 R CA 2.522 58.428 56.100 -0.324 0.000 0.970 414 R CB 0.891 31.169 30.300 -0.038 0.000 0.864 414 R HN 0.289 8.322 8.270 -0.184 0.127 0.440 415 Y N -6.155 114.048 120.300 -0.161 0.000 2.750 415 Y HA 0.027 4.505 4.550 -0.121 0.000 0.335 415 Y C -1.758 174.047 175.900 -0.158 0.000 1.252 415 Y CA -1.159 56.859 58.100 -0.136 0.000 1.064 415 Y CB 2.404 40.802 38.460 -0.102 0.000 1.321 415 Y HN -0.700 7.525 8.280 -0.093 0.000 0.451 416 R N 1.501 122.039 120.500 0.063 0.000 2.480 416 R HA -0.150 4.161 4.340 -0.048 0.000 0.303 416 R C -0.306 175.955 176.300 -0.065 0.000 0.985 416 R CA 0.602 56.693 56.100 -0.015 0.000 1.051 416 R CB -0.098 30.209 30.300 0.013 0.000 0.935 416 R HN 0.053 8.409 8.270 0.142 0.000 0.410 417 V N 2.815 122.638 119.914 -0.151 0.000 2.914 417 V HA 0.311 4.326 4.120 -0.175 0.000 0.314 417 V C -0.957 175.023 176.094 -0.189 0.000 1.084 417 V CA -2.452 59.695 62.300 -0.254 0.000 0.963 417 V CB 2.142 33.660 31.823 -0.509 0.000 1.025 417 V HN -0.196 7.906 8.190 -0.146 0.000 0.432 418 D N 1.029 121.353 120.400 -0.127 0.000 2.369 418 D HA 0.140 4.843 4.640 0.105 0.000 0.211 418 D C -0.541 175.863 176.300 0.173 0.000 1.077 418 D CA -0.303 53.717 54.000 0.035 0.000 0.842 418 D CB 0.585 41.385 40.800 0.001 0.000 0.947 418 D HN 0.269 8.547 8.370 -0.154 0.000 0.509 419 F N -3.670 116.248 119.950 -0.054 0.000 2.134 419 F HA -0.430 4.067 4.527 -0.050 0.000 0.307 419 F C -0.829 174.945 175.800 -0.043 0.000 0.140 419 F CA 0.913 58.883 58.000 -0.049 0.000 0.881 419 F CB -0.267 38.704 39.000 -0.049 0.000 3.984 419 F HN -0.631 7.377 8.300 -0.388 0.059 0.224 420 Q N -0.330 119.578 119.800 0.179 0.000 2.342 420 Q HA 0.167 4.632 4.340 0.058 -0.090 0.267 420 Q C -0.940 175.122 176.000 0.105 0.000 1.038 420 Q CA -0.922 54.931 55.803 0.084 0.000 0.832 420 Q CB 2.395 31.143 28.738 0.017 0.000 1.323 420 Q HN 0.147 8.565 8.270 0.247 0.000 0.448 421 G N -0.096 108.751 108.800 0.077 0.000 2.534 421 G HA2 -0.125 3.972 3.960 0.105 0.000 0.142 421 G HA3 -0.125 3.899 3.960 0.108 0.000 0.142 421 G C -2.209 172.752 174.900 0.101 0.000 1.178 421 G CA 0.036 45.194 45.100 0.097 0.000 1.037 421 G HN -0.003 8.252 8.290 0.049 0.065 0.474 422 M N 0.816 120.494 119.600 0.129 0.000 1.801 422 M HA 0.166 4.750 4.480 0.173 0.000 0.198 422 M C 1.611 177.986 176.300 0.126 0.000 1.248 422 M CA -0.127 55.261 55.300 0.147 0.000 0.893 422 M CB -0.389 32.301 32.600 0.149 0.000 1.199 422 M HN -0.028 8.339 8.290 0.128 0.000 0.482 423 E N 0.420 120.699 120.200 0.131 0.000 2.051 423 E HA -0.403 4.001 4.350 0.089 0.000 0.192 423 E C 1.663 178.338 176.600 0.124 0.000 0.991 423 E CA 2.902 59.371 56.400 0.114 0.000 0.799 423 E CB -0.433 29.335 29.700 0.112 0.000 0.748 423 E HN 0.462 8.904 8.360 0.135 0.000 0.449 424 Y N -0.383 119.940 120.300 0.038 0.000 2.337 424 Y HA -0.210 4.358 4.550 0.029 0.000 0.293 424 Y C 1.884 177.799 175.900 0.025 0.000 1.123 424 Y CA 1.983 60.100 58.100 0.029 0.000 1.201 424 Y CB -0.214 38.258 38.460 0.020 0.000 1.011 424 Y HN -0.417 8.021 8.280 0.263 0.000 0.545 425 Q N -1.253 118.636 119.800 0.149 0.000 2.124 425 Q HA -0.226 4.147 4.340 0.056 0.000 0.202 425 Q C 0.507 176.515 176.000 0.013 0.000 0.977 425 Q CA 1.687 57.531 55.803 0.068 0.000 0.850 425 Q CB 0.383 29.183 28.738 0.103 0.000 0.901 425 Q HN -0.130 8.267 8.270 0.212 0.000 0.429 426 G N -3.292 105.526 108.800 0.030 0.000 1.849 426 G HA2 -0.105 3.857 3.960 0.003 0.000 0.066 426 G HA3 -0.105 4.251 3.960 0.086 -0.344 0.066 426 G C -1.170 173.753 174.900 0.039 0.000 0.986 426 G CA -0.658 44.465 45.100 0.039 0.000 1.081 426 G HN -0.332 7.979 8.290 0.050 0.009 0.306 427 G N 0.716 109.541 108.800 0.043 0.000 2.679 427 G HA2 -0.052 3.914 3.960 0.010 0.000 0.202 427 G HA3 -0.052 3.910 3.960 0.002 0.000 0.202 427 G C -1.876 173.036 174.900 0.021 0.000 1.566 427 G CA -0.598 44.513 45.100 0.017 0.000 1.074 427 G HN -0.260 8.099 8.290 0.063 -0.031 0.564 428 D N -3.100 117.289 120.400 -0.018 0.000 2.651 428 D HA 0.306 5.150 4.640 0.028 -0.188 0.280 428 D C -0.375 175.774 176.300 -0.252 0.000 1.496 428 D CA -0.466 53.511 54.000 -0.039 0.000 0.792 428 D CB 1.207 42.016 40.800 0.014 0.000 1.144 428 D HN 0.136 8.482 8.370 -0.039 0.000 0.470 429 D N -1.121 119.159 120.400 -0.200 0.000 2.463 429 D HA 0.135 4.476 4.640 -0.498 0.000 0.224 429 D C -0.107 176.147 176.300 -0.076 0.000 1.174 429 D CA -0.315 53.533 54.000 -0.253 0.000 0.829 429 D CB -0.188 40.540 40.800 -0.119 0.000 0.993 429 D HN -0.108 8.207 8.370 -0.090 0.000 0.497 430 E N -0.119 120.024 120.200 -0.095 0.000 2.085 430 E HA -0.250 4.239 4.350 0.233 0.000 0.194 430 E C 0.017 176.657 176.600 0.067 0.000 0.994 430 E CA 2.450 58.918 56.400 0.113 0.000 0.801 430 E CB 0.169 29.964 29.700 0.159 0.000 0.743 430 E HN -0.234 7.952 8.360 -0.161 0.077 0.453 431 F N -2.260 117.721 119.950 0.050 0.000 2.560 431 F HA 0.132 4.529 4.527 -0.216 0.000 0.338 431 F C -1.516 174.266 175.800 -0.030 0.000 1.201 431 F CA -2.251 55.704 58.000 -0.075 0.000 1.291 431 F CB -2.540 36.440 39.000 -0.032 0.000 1.627 431 F HN -0.474 7.436 8.300 -0.636 0.009 0.588 432 F N 0.065 120.003 119.950 -0.021 0.000 2.390 432 F HA 0.278 4.765 4.527 -0.066 0.000 0.361 432 F C -0.397 175.439 175.800 0.059 0.000 1.124 432 F CA -1.977 56.007 58.000 -0.026 0.000 1.149 432 F CB 0.254 39.221 39.000 -0.055 0.000 1.160 432 F HN -0.745 7.149 8.300 -0.591 0.052 0.501 433 D N 5.009 125.503 120.400 0.157 0.000 2.363 433 D HA -0.084 4.596 4.640 0.067 0.000 0.226 433 D C 1.337 177.758 176.300 0.201 0.000 1.020 433 D CA 0.891 54.970 54.000 0.131 0.000 0.892 433 D CB -0.183 40.692 40.800 0.125 0.000 0.900 433 D HN 0.868 9.343 8.370 0.175 0.000 0.531 434 L N -0.490 120.893 121.223 0.267 0.000 2.351 434 L HA -0.383 4.080 4.340 0.205 0.000 0.220 434 L C 1.258 178.316 176.870 0.313 0.000 1.127 434 L CA 1.931 56.919 54.840 0.247 0.000 0.786 434 L CB -0.729 41.422 42.059 0.154 0.000 0.914 434 L HN -0.146 8.183 8.230 0.310 0.088 0.443 435 D N -0.794 119.808 120.400 0.336 0.000 2.149 435 D HA -0.312 4.504 4.640 0.293 0.000 0.198 435 D C 2.179 178.614 176.300 0.226 0.000 0.990 435 D CA 3.302 57.469 54.000 0.278 0.000 0.839 435 D CB -0.517 40.414 40.800 0.219 0.000 0.948 435 D HN -0.777 7.750 8.370 0.358 0.059 0.460 436 D N -1.329 119.205 120.400 0.224 0.000 2.269 436 D HA -0.155 4.590 4.640 0.175 0.000 0.208 436 D C 1.949 178.464 176.300 0.357 0.000 0.963 436 D CA 2.104 56.249 54.000 0.243 0.000 0.864 436 D CB 0.084 41.029 40.800 0.241 0.000 0.936 436 D HN -0.428 8.060 8.370 0.212 0.009 0.505 437 Y N -0.179 120.240 120.300 0.199 0.000 2.207 437 Y HA -0.302 4.357 4.550 0.182 0.000 0.287 437 Y C 1.013 177.013 175.900 0.166 0.000 1.156 437 Y CA 2.928 61.131 58.100 0.171 0.000 1.182 437 Y CB -0.066 38.453 38.460 0.098 0.000 0.979 437 Y HN -0.901 7.455 8.280 0.391 0.159 0.521 438 L N -0.519 120.858 121.223 0.257 0.000 2.017 438 L HA -0.307 4.122 4.340 0.147 0.000 0.208 438 L C 1.109 177.996 176.870 0.028 0.000 1.073 438 L CA 2.183 57.107 54.840 0.140 0.000 0.745 438 L CB 0.082 42.235 42.059 0.156 0.000 0.894 438 L HN -0.539 7.871 8.230 0.322 0.013 0.432 439 E N -2.769 117.445 120.200 0.023 0.000 2.110 439 E HA -0.308 4.005 4.350 -0.061 0.000 0.193 439 E C 0.615 177.111 176.600 -0.174 0.000 0.988 439 E CA 1.924 58.273 56.400 -0.085 0.000 0.804 439 E CB 0.280 29.899 29.700 -0.136 0.000 0.745 439 E HN -0.040 8.371 8.360 0.084 0.000 0.458 440 H N 0.000 119.000 119.070 -0.116 0.000 2.539 440 H HA 0.000 4.494 4.556 -0.104 0.000 0.296 440 H CA 0.000 55.951 56.048 -0.162 0.000 1.023 440 H CB 0.000 29.646 29.762 -0.193 0.000 1.292 440 H HN 0.000 8.223 8.280 0.055 0.090 0.496