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 2ktv_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 4.747 4.740 0.011 0.000 0.220 277 N C 0.000 175.540 175.510 0.050 0.000 1.280 277 N CA 0.000 53.063 53.050 0.021 0.000 0.885 277 N CB 0.000 38.503 38.487 0.026 0.000 1.341 278 V N 4.462 124.394 119.914 0.029 0.000 2.568 278 V HA -0.283 3.861 4.120 0.041 0.000 0.253 278 V C 0.686 176.793 176.094 0.021 0.000 1.072 278 V CA 2.280 64.595 62.300 0.025 0.000 1.084 278 V CB 0.425 32.247 31.823 -0.001 0.000 0.676 278 V HN 0.210 8.409 8.190 0.015 0.000 0.469 279 K N 0.677 121.086 120.400 0.015 0.000 2.034 279 K HA -0.308 3.969 4.320 -0.071 0.000 0.214 279 K C 1.934 178.535 176.600 0.001 0.000 1.051 279 K CA 2.896 59.174 56.287 -0.016 0.000 0.931 279 K CB -0.838 31.660 32.500 -0.002 0.000 0.715 279 K HN 0.210 8.438 8.250 0.018 0.032 0.446 280 F N -1.539 118.373 119.950 -0.062 0.000 2.095 280 F HA -0.258 4.415 4.527 -0.058 -0.181 0.298 280 F C 2.032 177.797 175.800 -0.058 0.000 1.104 280 F CA 3.322 61.290 58.000 -0.055 0.000 1.232 280 F CB 0.260 39.238 39.000 -0.037 0.000 0.987 280 F HN -0.782 7.650 8.300 0.219 0.000 0.475 281 I N -5.428 115.215 120.570 0.121 0.000 2.584 281 I HA -0.356 3.781 4.170 -0.055 0.000 0.255 281 I C 1.480 177.549 176.117 -0.079 0.000 1.145 281 I CA 2.873 64.183 61.300 0.017 0.000 1.462 281 I CB -0.235 37.824 38.000 0.099 0.000 1.102 281 I HN -0.979 7.366 8.210 0.225 0.000 0.433 282 Q N 1.205 120.960 119.800 -0.075 0.000 2.050 282 Q HA -0.377 3.914 4.340 -0.082 0.000 0.202 282 Q C 2.394 178.286 176.000 -0.179 0.000 0.980 282 Q CA 3.450 59.187 55.803 -0.110 0.000 0.840 282 Q CB -0.257 28.416 28.738 -0.109 0.000 0.898 282 Q HN 0.826 8.953 8.270 -0.037 0.121 0.424 283 E N -2.901 117.155 120.200 -0.239 0.000 2.204 283 E HA -0.258 3.866 4.350 -0.377 0.000 0.194 283 E C 2.319 178.750 176.600 -0.283 0.000 0.989 283 E CA 2.381 58.587 56.400 -0.323 0.000 0.824 283 E CB -0.598 28.889 29.700 -0.355 0.000 0.756 283 E HN -0.074 8.159 8.360 -0.212 0.000 0.477 284 K N 1.163 121.401 120.400 -0.270 0.000 1.991 284 K HA -0.206 3.970 4.320 -0.241 0.000 0.207 284 K C 2.102 178.628 176.600 -0.125 0.000 1.045 284 K CA 2.725 58.875 56.287 -0.229 0.000 0.937 284 K CB -0.215 32.127 32.500 -0.263 0.000 0.720 284 K HN -0.696 7.241 8.250 -0.277 0.146 0.438 285 K N -1.154 119.191 120.400 -0.092 0.000 2.103 285 K HA -0.255 4.052 4.320 -0.021 0.000 0.204 285 K C 2.740 179.328 176.600 -0.020 0.000 1.052 285 K CA 2.881 59.146 56.287 -0.038 0.000 0.945 285 K CB 0.010 32.496 32.500 -0.023 0.000 0.722 285 K HN -0.537 7.651 8.250 -0.103 0.000 0.443 286 L N -0.431 120.757 121.223 -0.059 0.000 1.973 286 L HA -0.262 4.093 4.340 0.026 0.000 0.208 286 L C 1.356 178.218 176.870 -0.014 0.000 1.073 286 L CA 3.019 57.836 54.840 -0.038 0.000 0.746 286 L CB -0.107 41.881 42.059 -0.118 0.000 0.891 286 L HN -0.373 7.799 8.230 -0.097 0.000 0.433 287 I N -2.883 117.590 120.570 -0.162 0.000 2.208 287 I HA -0.555 3.401 4.170 -0.356 0.000 0.245 287 I C 1.843 178.054 176.117 0.156 0.000 1.097 287 I CA 3.829 65.014 61.300 -0.192 0.000 1.363 287 I CB -0.648 37.128 38.000 -0.373 0.000 1.051 287 I HN -0.744 7.325 8.210 -0.234 0.000 0.413 288 G N -1.966 106.883 108.800 0.082 0.000 2.402 288 G HA2 -0.338 3.878 3.960 0.187 0.000 0.216 288 G HA3 -0.338 3.656 3.960 0.070 0.008 0.216 288 G C 0.591 175.589 174.900 0.164 0.000 1.162 288 G CA 1.709 46.890 45.100 0.135 0.000 0.777 288 G HN -0.338 7.940 8.290 -0.007 0.007 0.539 289 R N 1.191 121.768 120.500 0.129 0.000 2.241 289 R HA -0.292 4.084 4.340 0.059 0.000 0.224 289 R C 1.016 177.342 176.300 0.042 0.000 1.101 289 R CA 2.685 58.848 56.100 0.105 0.000 0.995 289 R CB -0.008 30.375 30.300 0.138 0.000 0.870 289 R HN -0.340 7.915 8.270 0.103 0.077 0.463 290 Y N 0.206 120.530 120.300 0.040 0.000 2.153 290 Y HA -0.286 3.915 4.550 -0.581 0.000 0.289 290 Y C 1.028 176.769 175.900 -0.264 0.000 1.119 290 Y CA 2.931 60.970 58.100 -0.102 0.000 1.116 290 Y CB 0.412 39.180 38.460 0.514 0.000 1.004 290 Y HN -0.831 7.494 8.280 0.372 0.178 0.501 291 F N -1.181 118.936 119.950 0.278 0.000 2.502 291 F HA -0.355 4.220 4.527 0.079 0.000 0.298 291 F C 0.833 176.590 175.800 -0.071 0.000 1.111 291 F CA 2.576 60.661 58.000 0.141 0.000 1.445 291 F CB 0.601 39.771 39.000 0.282 0.000 1.081 291 F HN -0.548 8.242 8.300 0.817 0.000 0.558 292 D N -1.566 118.823 120.400 -0.017 0.000 2.149 292 D HA -0.213 4.391 4.640 -0.060 0.000 0.206 292 D C 1.837 178.003 176.300 -0.223 0.000 0.967 292 D CA 2.736 56.687 54.000 -0.082 0.000 0.848 292 D CB 0.002 40.812 40.800 0.017 0.000 0.998 292 D HN -0.104 8.268 8.370 0.061 0.035 0.474 293 E N -1.021 118.989 120.200 -0.318 0.000 2.077 293 E HA -0.268 4.009 4.350 -0.122 0.000 0.193 293 E C 2.840 179.258 176.600 -0.303 0.000 0.989 293 E CA 2.614 58.854 56.400 -0.267 0.000 0.800 293 E CB 0.137 29.717 29.700 -0.200 0.000 0.746 293 E HN -0.799 7.342 8.360 -0.365 0.000 0.452 294 I N -0.043 120.198 120.570 -0.547 0.000 2.335 294 I HA -0.354 3.679 4.170 -0.229 0.000 0.251 294 I C 2.115 178.038 176.117 -0.323 0.000 1.129 294 I CA 3.904 64.963 61.300 -0.402 0.000 1.402 294 I CB -0.277 37.411 38.000 -0.520 0.000 1.069 294 I HN -0.495 7.223 8.210 -0.807 0.008 0.424 295 S N -1.331 114.136 115.700 -0.388 0.000 2.465 295 S HA -0.235 4.027 4.470 -0.347 0.000 0.241 295 S C 0.500 174.998 174.600 -0.169 0.000 1.000 295 S CA 2.538 60.554 58.200 -0.308 0.000 0.964 295 S CB -0.356 62.675 63.200 -0.281 0.000 0.763 295 S HN -0.444 7.457 8.310 -0.445 0.142 0.512 296 Q N -1.623 118.096 119.800 -0.135 0.000 2.280 296 Q HA 0.055 4.357 4.340 -0.063 0.000 0.201 296 Q C -1.164 174.804 176.000 -0.052 0.000 0.890 296 Q CA -0.033 55.727 55.803 -0.071 0.000 0.947 296 Q CB 0.665 29.377 28.738 -0.043 0.000 1.081 296 Q HN -0.457 7.506 8.270 -0.163 0.209 0.502 297 D N -2.688 117.667 120.400 -0.075 0.000 2.772 297 D HA -0.282 4.317 4.640 -0.069 0.000 0.233 297 D C 0.002 176.299 176.300 -0.005 0.000 1.143 297 D CA 1.666 55.635 54.000 -0.052 0.000 0.700 297 D CB -1.514 39.255 40.800 -0.052 0.000 1.076 297 D HN 0.318 8.430 8.370 -0.115 0.189 0.430 298 T N -6.424 108.141 114.554 0.018 0.000 3.100 298 T HA -0.102 4.287 4.350 0.064 0.000 0.253 298 T C 1.300 176.068 174.700 0.112 0.000 1.118 298 T CA 1.003 63.145 62.100 0.070 0.000 1.058 298 T CB 0.593 69.514 68.868 0.088 0.000 0.953 298 T HN -0.701 7.520 8.240 -0.009 0.014 0.515 299 G N 1.710 110.578 108.800 0.113 0.000 2.337 299 G HA2 -0.410 3.629 3.960 0.131 0.000 0.290 299 G HA3 -0.410 3.672 3.960 0.203 0.000 0.290 299 G C 0.065 175.078 174.900 0.189 0.000 1.003 299 G CA 1.241 46.440 45.100 0.164 0.000 0.825 299 G HN 0.378 8.658 8.290 0.066 0.050 0.509 300 K N -1.698 118.798 120.400 0.160 0.000 2.577 300 K HA 0.117 4.411 4.320 -0.044 0.000 0.210 300 K C -1.382 174.927 176.600 -0.485 0.000 1.048 300 K CA -0.602 55.626 56.287 -0.098 0.000 1.188 300 K CB 0.077 32.446 32.500 -0.219 0.000 0.910 300 K HN -0.517 7.841 8.250 0.250 0.042 0.483 301 Y N -3.513 116.746 120.300 -0.069 0.000 2.638 301 Y HA 0.739 5.446 4.550 -0.015 -0.165 0.335 301 Y C -1.653 174.184 175.900 -0.104 0.000 1.155 301 Y CA -1.186 56.821 58.100 -0.155 0.000 1.046 301 Y CB 4.606 42.679 38.460 -0.646 0.000 1.303 301 Y HN -0.624 7.643 8.280 0.148 0.102 0.460 302 C N -2.238 117.186 119.300 0.207 0.000 3.239 302 C HA 0.450 4.830 4.460 -0.133 0.000 0.317 302 C C -2.365 172.671 174.990 0.076 0.000 1.310 302 C CA -2.296 56.729 59.018 0.012 0.000 1.371 302 C CB 3.872 31.577 27.740 -0.059 0.000 1.714 302 C HN 0.892 9.301 8.230 0.460 0.097 0.473 303 F N -2.100 117.674 119.950 -0.292 0.000 2.577 303 F HA 0.746 5.072 4.527 -0.497 -0.097 0.318 303 F C -0.629 175.007 175.800 -0.275 0.000 1.065 303 F CA -2.472 55.194 58.000 -0.556 0.000 0.929 303 F CB 3.062 41.127 39.000 -1.558 0.000 1.237 303 F HN 0.377 8.158 8.300 -0.866 0.000 0.468 304 G N 0.409 109.212 108.800 0.005 0.000 2.592 304 G HA2 -0.289 3.767 3.960 0.160 0.000 0.684 304 G HA3 -0.289 3.637 3.960 -0.056 0.000 0.684 304 G C -1.276 173.614 174.900 -0.015 0.000 1.291 304 G CA -0.583 44.535 45.100 0.029 0.000 0.891 304 G HN 0.650 8.855 8.290 0.038 0.108 0.544 305 V N 1.123 121.014 119.914 -0.039 0.000 2.256 305 V HA -0.365 3.861 4.120 0.176 0.000 0.240 305 V C 1.429 177.458 176.094 -0.107 0.000 1.036 305 V CA 3.835 66.133 62.300 -0.005 0.000 1.008 305 V CB -0.220 31.573 31.823 -0.051 0.000 0.648 305 V HN 0.368 8.518 8.190 -0.067 0.000 0.453 306 E N -0.415 119.611 120.200 -0.290 0.000 2.068 306 E HA -0.488 3.732 4.350 -0.216 0.000 0.207 306 E C 2.172 178.680 176.600 -0.154 0.000 1.032 306 E CA 3.342 59.596 56.400 -0.243 0.000 0.839 306 E CB -1.136 28.384 29.700 -0.299 0.000 0.758 306 E HN 0.403 8.476 8.360 -0.478 0.000 0.457 307 D N -0.768 119.520 120.400 -0.186 0.000 2.078 307 D HA -0.268 4.305 4.640 -0.111 0.000 0.193 307 D C 2.159 178.422 176.300 -0.062 0.000 0.990 307 D CA 3.311 57.219 54.000 -0.154 0.000 0.827 307 D CB -0.866 39.745 40.800 -0.316 0.000 0.975 307 D HN 0.322 8.544 8.370 -0.246 0.000 0.451 308 T N 3.386 117.915 114.554 -0.043 0.000 2.778 308 T HA -0.301 4.076 4.350 0.046 0.000 0.269 308 T C 2.239 176.986 174.700 0.077 0.000 1.050 308 T CA 4.171 66.297 62.100 0.043 0.000 1.137 308 T CB -0.087 68.819 68.868 0.064 0.000 0.860 308 T HN -0.581 7.606 8.240 -0.088 0.000 0.468 309 L N 1.227 122.484 121.223 0.057 0.000 2.023 309 L HA -0.294 4.045 4.340 -0.002 0.000 0.205 309 L C 1.421 178.274 176.870 -0.028 0.000 1.073 309 L CA 3.357 58.196 54.840 -0.001 0.000 0.745 309 L CB -0.148 41.875 42.059 -0.059 0.000 0.900 309 L HN 0.526 8.561 8.230 0.027 0.211 0.435 310 K N -0.687 119.699 120.400 -0.024 0.000 2.044 310 K HA -0.482 3.840 4.320 0.002 0.000 0.210 310 K C 2.437 179.035 176.600 -0.004 0.000 1.049 310 K CA 3.769 60.048 56.287 -0.013 0.000 0.927 310 K CB -0.228 32.255 32.500 -0.030 0.000 0.713 310 K HN 0.469 8.577 8.250 -0.041 0.116 0.443 311 A N -1.490 121.329 122.820 -0.002 0.000 1.933 311 A HA -0.332 3.954 4.320 -0.057 0.000 0.218 311 A C 1.478 179.076 177.584 0.023 0.000 1.175 311 A CA 3.102 55.135 52.037 -0.006 0.000 0.628 311 A CB -0.496 18.521 19.000 0.030 0.000 0.814 311 A HN 0.368 8.521 8.150 0.005 0.000 0.444 312 L N -2.872 118.367 121.223 0.026 0.000 2.083 312 L HA -0.385 4.010 4.340 0.092 0.000 0.209 312 L C 2.282 179.286 176.870 0.222 0.000 1.083 312 L CA 3.390 58.262 54.840 0.052 0.000 0.752 312 L CB -0.184 41.749 42.059 -0.209 0.000 0.899 312 L HN -0.651 7.469 8.230 0.004 0.112 0.433 313 E N -1.998 118.315 120.200 0.189 0.000 2.152 313 E HA -0.290 4.315 4.350 0.425 0.000 0.192 313 E C 1.928 178.605 176.600 0.128 0.000 0.983 313 E CA 2.288 58.838 56.400 0.250 0.000 0.818 313 E CB -0.199 29.607 29.700 0.176 0.000 0.758 313 E HN -0.309 7.989 8.360 0.086 0.114 0.467 314 M N -3.897 115.738 119.600 0.059 0.000 2.557 314 M HA -0.026 4.452 4.480 -0.003 0.000 0.259 314 M C 0.897 177.208 176.300 0.019 0.000 1.086 314 M CA -0.523 54.779 55.300 0.003 0.000 1.096 314 M CB -0.378 32.179 32.600 -0.072 0.000 1.424 314 M HN 0.060 8.141 8.290 0.049 0.238 0.488 315 G N -3.296 105.542 108.800 0.063 0.000 2.175 315 G HA2 -0.440 3.579 3.960 0.098 0.000 0.265 315 G HA3 -0.440 3.550 3.960 0.050 0.000 0.265 315 G C -0.036 174.885 174.900 0.035 0.000 0.979 315 G CA 0.793 45.931 45.100 0.063 0.000 0.663 315 G HN -0.428 7.736 8.290 0.100 0.186 0.533 316 A N 0.143 122.967 122.820 0.007 0.000 2.016 316 A HA 0.096 4.418 4.320 0.003 0.000 0.217 316 A C -0.239 177.336 177.584 -0.015 0.000 1.162 316 A CA 0.904 52.932 52.037 -0.014 0.000 0.662 316 A CB 0.287 19.246 19.000 -0.069 0.000 0.812 316 A HN -0.387 7.683 8.150 -0.000 0.080 0.450 317 V N -4.438 115.479 119.914 0.005 0.000 2.540 317 V HA 0.166 4.437 4.120 -0.033 -0.171 0.297 317 V C 0.287 176.388 176.094 0.011 0.000 1.024 317 V CA -0.971 61.332 62.300 0.005 0.000 1.105 317 V CB -0.710 31.140 31.823 0.046 0.000 0.938 317 V HN -0.923 7.257 8.190 0.022 0.023 0.482 318 E N 7.307 127.491 120.200 -0.027 0.000 2.201 318 E HA 0.158 4.515 4.350 0.011 0.000 0.193 318 E C -0.404 176.208 176.600 0.021 0.000 0.957 318 E CA 0.702 57.094 56.400 -0.012 0.000 0.858 318 E CB 2.218 31.881 29.700 -0.062 0.000 0.816 318 E HN 0.885 9.067 8.360 -0.072 0.135 0.475 319 I N -2.401 118.184 120.570 0.025 0.000 2.722 319 I HA 0.340 4.618 4.170 0.046 -0.081 0.295 319 I C -2.478 173.678 176.117 0.065 0.000 1.161 319 I CA -2.552 58.777 61.300 0.047 0.000 1.032 319 I CB 3.829 41.861 38.000 0.053 0.000 1.244 319 I HN -0.711 7.500 8.210 0.002 0.000 0.421 320 L N 6.279 127.521 121.223 0.033 0.000 2.295 320 L HA 0.443 4.818 4.340 0.060 0.000 0.285 320 L C -2.027 174.808 176.870 -0.059 0.000 1.035 320 L CA -1.595 53.252 54.840 0.012 0.000 0.806 320 L CB 3.042 45.103 42.059 0.004 0.000 1.214 320 L HN 0.974 9.076 8.230 0.013 0.136 0.426 321 I N 6.436 126.983 120.570 -0.038 0.000 2.371 321 I HA 0.384 4.408 4.170 -0.243 0.000 0.282 321 I C -1.636 174.394 176.117 -0.144 0.000 1.031 321 I CA -2.220 58.993 61.300 -0.146 0.000 1.180 321 I CB -0.780 37.119 38.000 -0.168 0.000 1.336 321 I HN 0.224 8.356 8.210 0.039 0.101 0.467 322 V N 6.668 126.429 119.914 -0.256 0.000 2.638 322 V HA 0.542 4.802 4.120 -0.054 -0.173 0.306 322 V C -0.947 175.060 176.094 -0.146 0.000 1.052 322 V CA -2.576 59.600 62.300 -0.206 0.000 0.885 322 V CB 3.068 34.605 31.823 -0.476 0.000 0.999 322 V HN 0.369 8.377 8.190 -0.303 0.000 0.424 323 Y N 5.280 125.501 120.300 -0.130 0.000 2.307 323 Y HA 0.194 4.930 4.550 -0.115 -0.256 0.324 323 Y C 1.414 177.283 175.900 -0.051 0.000 1.238 323 Y CA -0.598 57.448 58.100 -0.090 0.000 1.280 323 Y CB 0.852 39.279 38.460 -0.056 0.000 1.248 323 Y HN -0.041 8.518 8.280 0.465 0.000 0.508 324 E N 1.550 121.798 120.200 0.079 0.000 2.110 324 E HA -0.354 4.022 4.350 0.043 0.000 0.193 324 E C 1.342 177.996 176.600 0.090 0.000 0.988 324 E CA 2.619 59.055 56.400 0.059 0.000 0.804 324 E CB -0.114 29.604 29.700 0.030 0.000 0.745 324 E HN -0.004 8.376 8.360 0.034 0.000 0.458 325 N N 0.383 119.152 118.700 0.116 0.000 3.250 325 N HA 0.114 4.899 4.740 0.074 0.000 0.307 325 N C -1.571 173.989 175.510 0.083 0.000 1.355 325 N CA -0.421 52.681 53.050 0.088 0.000 1.192 325 N CB -1.288 37.241 38.487 0.070 0.000 1.478 325 N HN -0.023 8.437 8.380 0.158 0.014 0.543 326 L N 1.358 122.640 121.223 0.099 0.000 2.265 326 L HA 0.154 4.539 4.340 0.075 0.000 0.288 326 L C -0.161 176.761 176.870 0.087 0.000 1.058 326 L CA -0.038 54.860 54.840 0.097 0.000 0.809 326 L CB 0.758 42.894 42.059 0.127 0.000 1.179 326 L HN -0.717 7.502 8.230 0.105 0.074 0.429 327 D N 5.372 125.811 120.400 0.066 0.000 2.340 327 D HA 0.025 4.705 4.640 0.068 0.000 0.220 327 D C -0.974 175.368 176.300 0.071 0.000 1.039 327 D CA 0.448 54.484 54.000 0.061 0.000 0.866 327 D CB 0.276 41.096 40.800 0.033 0.000 0.913 327 D HN 0.486 8.886 8.370 0.050 0.000 0.523 328 I N -1.339 119.288 120.570 0.095 0.000 2.342 328 I HA 0.074 4.289 4.170 0.075 0.000 0.291 328 I C -1.781 174.385 176.117 0.082 0.000 1.010 328 I CA -0.802 60.564 61.300 0.110 0.000 1.308 328 I CB -0.394 37.724 38.000 0.197 0.000 1.400 328 I HN -0.405 7.796 8.210 0.107 0.074 0.488 329 M N 5.526 125.109 119.600 -0.029 0.000 2.716 329 M HA 0.321 4.810 4.480 -0.133 -0.089 0.307 329 M C -2.254 173.750 176.300 -0.493 0.000 1.223 329 M CA -0.693 54.449 55.300 -0.262 0.000 0.871 329 M CB 4.766 37.141 32.600 -0.375 0.000 1.739 329 M HN -0.150 8.141 8.290 0.000 0.000 0.475 330 R N -0.003 120.138 120.500 -0.598 0.000 2.310 330 R HA 0.359 4.480 4.340 -0.365 0.000 0.324 330 R C -2.073 173.891 176.300 -0.560 0.000 0.955 330 R CA -1.060 54.735 56.100 -0.508 0.000 0.830 330 R CB 2.228 32.245 30.300 -0.471 0.000 1.154 330 R HN 0.344 8.310 8.270 -0.508 0.000 0.458 331 Y N 4.761 125.069 120.300 0.014 0.000 2.446 331 Y HA 0.567 5.255 4.550 -0.010 -0.144 0.345 331 Y C -0.602 175.297 175.900 -0.001 0.000 0.984 331 Y CA -2.135 55.982 58.100 0.029 0.000 1.058 331 Y CB 3.278 41.814 38.460 0.128 0.000 1.220 331 Y HN -0.437 7.784 8.280 -0.098 0.000 0.455 332 V N -1.732 118.224 119.914 0.070 0.000 2.347 332 V HA 0.266 4.344 4.120 -0.071 0.000 0.280 332 V C -1.439 174.531 176.094 -0.207 0.000 1.021 332 V CA -0.681 61.545 62.300 -0.123 0.000 0.847 332 V CB 0.679 32.352 31.823 -0.251 0.000 0.990 332 V HN 0.164 8.404 8.190 0.084 0.000 0.444 333 L N 6.835 127.994 121.223 -0.107 0.000 2.265 333 L HA 0.550 4.862 4.340 -0.046 0.000 0.289 333 L C -1.335 175.568 176.870 0.054 0.000 1.033 333 L CA -1.285 53.578 54.840 0.038 0.000 0.814 333 L CB -1.136 41.132 42.059 0.349 0.000 1.203 333 L HN 1.087 9.216 8.230 -0.002 0.100 0.423 334 H N 2.225 121.320 119.070 0.041 0.000 2.928 334 H HA 0.648 5.248 4.556 -0.111 -0.111 0.371 334 H C -1.302 173.945 175.328 -0.135 0.000 1.186 334 H CA -1.417 54.591 56.048 -0.067 0.000 1.134 334 H CB 4.937 34.680 29.762 -0.031 0.000 1.824 334 H HN 0.273 8.448 8.280 0.014 0.113 0.554 335 C N -0.001 119.268 119.300 -0.053 0.000 2.561 335 C HA 0.368 4.796 4.460 -0.053 0.000 0.319 335 C C 0.949 175.907 174.990 -0.052 0.000 1.198 335 C CA -2.241 56.724 59.018 -0.088 0.000 1.665 335 C CB 3.216 30.851 27.740 -0.175 0.000 2.258 335 C HN 0.170 8.569 8.230 -0.063 -0.207 0.493 336 Q N 7.798 127.578 119.800 -0.033 0.000 2.152 336 Q HA -0.352 3.974 4.340 -0.023 0.000 0.206 336 Q C 1.307 177.284 176.000 -0.038 0.000 0.985 336 Q CA 3.238 59.024 55.803 -0.028 0.000 0.863 336 Q CB -0.238 28.489 28.738 -0.019 0.000 0.904 336 Q HN 0.739 8.993 8.270 -0.028 0.000 0.422 337 G N -4.204 104.570 108.800 -0.044 0.000 2.501 337 G HA2 -0.258 3.682 3.960 -0.033 0.000 0.220 337 G HA3 -0.258 3.677 3.960 -0.041 0.000 0.220 337 G C -0.236 174.632 174.900 -0.054 0.000 1.114 337 G CA 0.225 45.300 45.100 -0.042 0.000 0.757 337 G HN 0.261 8.504 8.290 -0.046 0.020 0.559 338 T N -3.372 111.137 114.554 -0.074 0.000 3.978 338 T HA -0.420 3.883 4.350 -0.133 -0.032 0.339 338 T C -0.105 174.548 174.700 -0.080 0.000 0.764 338 T CA 1.066 63.108 62.100 -0.097 0.000 1.874 338 T CB -1.191 67.625 68.868 -0.088 0.000 1.901 338 T HN -0.151 7.847 8.240 -0.076 0.197 0.814 339 E N -1.742 118.419 120.200 -0.066 0.000 2.498 339 E HA 0.071 4.397 4.350 -0.040 0.000 0.203 339 E C -0.732 175.847 176.600 -0.034 0.000 1.013 339 E CA 0.386 56.760 56.400 -0.043 0.000 0.927 339 E CB 0.234 29.917 29.700 -0.028 0.000 1.012 339 E HN 0.312 8.591 8.360 -0.072 0.038 0.482 340 E N -0.794 119.373 120.200 -0.055 0.000 2.777 340 E HA 0.044 4.401 4.350 0.013 0.000 0.375 340 E C -2.117 174.468 176.600 -0.024 0.000 1.093 340 E CA 0.425 56.812 56.400 -0.020 0.000 0.755 340 E CB -0.011 29.689 29.700 -0.000 0.000 1.595 340 E HN -0.430 7.821 8.360 -0.085 0.058 0.380 341 E N 2.707 122.923 120.200 0.027 0.000 2.283 341 E HA 0.076 4.573 4.350 0.246 0.000 0.278 341 E C -0.714 176.040 176.600 0.257 0.000 1.027 341 E CA -0.776 55.719 56.400 0.159 0.000 0.843 341 E CB 0.994 30.687 29.700 -0.011 0.000 1.062 341 E HN -0.232 8.132 8.360 0.006 0.000 0.401 342 K N 4.084 124.707 120.400 0.372 0.000 2.471 342 K HA 0.317 4.774 4.320 0.229 0.000 0.252 342 K C -2.393 174.345 176.600 0.230 0.000 0.938 342 K CA -1.250 55.219 56.287 0.304 0.000 0.796 342 K CB 2.376 35.110 32.500 0.389 0.000 1.161 342 K HN 1.076 9.611 8.250 0.475 0.000 0.425 343 I N 4.948 125.613 120.570 0.158 0.000 2.503 343 I HA 0.532 4.933 4.170 0.117 -0.160 0.282 343 I C -1.059 175.102 176.117 0.074 0.000 1.059 343 I CA -0.621 60.736 61.300 0.096 0.000 1.081 343 I CB 1.523 39.542 38.000 0.032 0.000 1.210 343 I HN 0.288 8.583 8.210 0.143 0.000 0.450 344 L N 2.682 123.981 121.223 0.126 0.000 2.502 344 L HA 0.531 4.890 4.340 0.030 0.000 0.253 344 L C -1.837 175.158 176.870 0.209 0.000 1.070 344 L CA -1.785 53.131 54.840 0.127 0.000 0.871 344 L CB 3.712 45.867 42.059 0.161 0.000 1.487 344 L HN -0.259 8.088 8.230 0.195 0.000 0.408 345 Y N -1.579 118.689 120.300 -0.055 0.000 2.304 345 Y HA 0.827 5.559 4.550 -0.078 -0.229 0.327 345 Y C -1.215 174.649 175.900 -0.061 0.000 1.209 345 Y CA -3.785 54.281 58.100 -0.056 0.000 1.299 345 Y CB 0.651 39.083 38.460 -0.047 0.000 1.249 345 Y HN -0.010 8.552 8.280 0.470 0.000 0.519 346 L N 3.406 124.603 121.223 -0.042 0.000 2.464 346 L HA 0.366 4.536 4.340 -0.476 -0.116 0.266 346 L C -0.445 176.373 176.870 -0.085 0.000 0.965 346 L CA -1.004 53.723 54.840 -0.188 0.000 0.833 346 L CB 3.513 45.553 42.059 -0.031 0.000 1.296 346 L HN -0.120 8.161 8.230 0.086 0.000 0.405 347 T N -1.134 113.306 114.554 -0.190 0.000 2.824 347 T HA 0.522 4.847 4.350 -0.041 0.000 0.277 347 T C -0.415 174.266 174.700 -0.031 0.000 0.975 347 T CA -2.895 59.149 62.100 -0.094 0.000 0.966 347 T CB -0.154 68.632 68.868 -0.136 0.000 1.054 347 T HN 0.128 8.402 8.240 -0.309 -0.219 0.533 348 P HA -0.324 4.117 4.420 0.034 0.000 0.217 348 P C 1.273 178.570 177.300 -0.004 0.000 1.151 348 P CA 2.947 66.054 63.100 0.011 0.000 0.849 348 P CB -0.050 31.654 31.700 0.007 0.000 0.787 349 E N -4.648 115.534 120.200 -0.029 0.000 2.170 349 E HA -0.217 4.124 4.350 -0.016 0.000 0.191 349 E C 2.000 178.574 176.600 -0.043 0.000 0.981 349 E CA 2.261 58.642 56.400 -0.032 0.000 0.830 349 E CB -1.059 28.616 29.700 -0.042 0.000 0.775 349 E HN 0.507 8.826 8.360 -0.042 0.015 0.470 350 Q N 0.672 120.418 119.800 -0.090 0.000 2.020 350 Q HA -0.328 3.935 4.340 -0.129 0.000 0.202 350 Q C 2.457 178.445 176.000 -0.019 0.000 0.982 350 Q CA 3.365 59.078 55.803 -0.151 0.000 0.838 350 Q CB 0.167 28.694 28.738 -0.353 0.000 0.899 350 Q HN -0.616 7.495 8.270 -0.104 0.096 0.423 351 E N -2.350 117.866 120.200 0.027 0.000 2.160 351 E HA -0.350 4.156 4.350 0.260 0.000 0.195 351 E C 1.095 177.780 176.600 0.142 0.000 0.991 351 E CA 2.557 59.050 56.400 0.154 0.000 0.810 351 E CB -0.334 29.425 29.700 0.100 0.000 0.742 351 E HN -0.415 7.942 8.360 -0.006 0.000 0.466 352 K N -2.592 117.846 120.400 0.064 0.000 2.057 352 K HA -0.213 4.138 4.320 0.051 0.000 0.206 352 K C 1.457 178.080 176.600 0.039 0.000 1.050 352 K CA 2.123 58.437 56.287 0.045 0.000 0.935 352 K CB 0.124 32.636 32.500 0.019 0.000 0.715 352 K HN -0.796 7.359 8.250 0.037 0.118 0.439 353 D N -1.791 118.623 120.400 0.024 0.000 2.092 353 D HA -0.173 4.468 4.640 0.002 0.000 0.193 353 D C 0.583 176.872 176.300 -0.019 0.000 0.994 353 D CA 1.481 55.484 54.000 0.004 0.000 0.828 353 D CB 0.403 41.206 40.800 0.006 0.000 0.963 353 D HN -0.558 7.741 8.370 0.021 0.083 0.450 354 K N -5.789 114.556 120.400 -0.091 0.000 3.572 354 K HA -0.470 3.581 4.320 -0.449 0.000 0.306 354 K C 0.989 177.414 176.600 -0.291 0.000 1.286 354 K CA 1.821 58.020 56.287 -0.148 0.000 1.010 354 K CB -0.896 31.699 32.500 0.159 0.000 1.268 354 K HN -0.194 8.018 8.250 -0.063 0.000 0.438 355 S N -0.808 114.771 115.700 -0.203 0.000 2.382 355 S HA -0.328 4.088 4.470 -0.091 0.000 0.228 355 S C 1.574 176.052 174.600 -0.204 0.000 1.027 355 S CA 3.454 61.572 58.200 -0.135 0.000 0.991 355 S CB -0.268 62.900 63.200 -0.053 0.000 0.823 355 S HN -0.424 7.922 8.310 -0.122 -0.109 0.469 356 H N -0.641 118.288 119.070 -0.235 0.000 2.387 356 H HA -0.190 4.270 4.556 -0.159 0.000 0.299 356 H C 0.923 176.094 175.328 -0.261 0.000 1.090 356 H CA 2.090 57.984 56.048 -0.256 0.000 1.332 356 H CB -1.253 28.312 29.762 -0.330 0.000 1.386 356 H HN -0.025 8.107 8.280 -0.230 0.010 0.516 357 F N -2.211 117.266 119.950 -0.788 0.000 2.192 357 F HA -0.167 4.085 4.527 -0.458 0.000 0.301 357 F C 0.714 176.076 175.800 -0.731 0.000 1.079 357 F CA 2.487 60.121 58.000 -0.610 0.000 1.303 357 F CB -0.438 38.259 39.000 -0.504 0.000 1.024 357 F HN -0.706 6.470 8.300 -1.683 0.114 0.494 358 T N -1.883 112.523 114.554 -0.246 0.000 2.912 358 T HA 0.133 4.390 4.350 -0.155 0.000 0.280 358 T C -1.726 172.929 174.700 -0.075 0.000 0.989 358 T CA 0.044 62.060 62.100 -0.139 0.000 0.995 358 T CB 2.360 71.220 68.868 -0.012 0.000 1.077 358 T HN -0.753 7.242 8.240 -0.195 0.129 0.531 359 D N 0.222 120.648 120.400 0.044 0.000 2.756 359 D HA 0.360 5.017 4.640 0.029 0.000 0.226 359 D C -0.034 176.303 176.300 0.061 0.000 1.186 359 D CA -0.860 53.175 54.000 0.060 0.000 0.845 359 D CB 4.188 45.053 40.800 0.110 0.000 1.610 359 D HN 0.111 8.543 8.370 0.103 0.000 0.465 360 K N 1.280 121.707 120.400 0.045 0.000 2.486 360 K HA -0.103 4.239 4.320 0.036 0.000 0.194 360 K C 0.269 176.894 176.600 0.043 0.000 1.033 360 K CA 2.784 59.095 56.287 0.039 0.000 1.004 360 K CB -0.053 32.465 32.500 0.030 0.000 0.798 360 K HN 0.500 8.774 8.250 0.040 0.000 0.495 361 E N -3.375 116.857 120.200 0.053 0.000 2.481 361 E HA 0.062 4.436 4.350 0.041 0.000 0.198 361 E C 0.020 176.653 176.600 0.055 0.000 1.027 361 E CA 0.596 57.026 56.400 0.050 0.000 0.900 361 E CB -0.458 29.274 29.700 0.052 0.000 0.993 361 E HN -0.133 8.187 8.360 0.063 0.078 0.482 362 T N -2.313 112.281 114.554 0.068 0.000 3.168 362 T HA 0.123 4.502 4.350 0.048 0.000 0.261 362 T C 0.667 175.404 174.700 0.062 0.000 0.931 362 T CA 0.379 62.520 62.100 0.068 0.000 0.949 362 T CB 1.619 70.546 68.868 0.100 0.000 1.229 362 T HN -0.611 7.498 8.240 0.072 0.175 0.504 363 G N 2.677 111.519 108.800 0.070 0.000 2.203 363 G HA2 -0.466 3.568 3.960 0.053 0.000 0.263 363 G HA3 -0.466 3.519 3.960 0.042 0.000 0.263 363 G C -1.121 173.816 174.900 0.062 0.000 1.012 363 G CA 1.047 46.180 45.100 0.056 0.000 0.749 363 G HN 0.260 8.483 8.290 0.078 0.114 0.512 364 Q N -1.618 118.237 119.800 0.092 0.000 2.348 364 Q HA 0.179 4.556 4.340 0.063 0.000 0.271 364 Q C -0.960 175.137 176.000 0.161 0.000 1.067 364 Q CA -1.809 54.049 55.803 0.091 0.000 0.839 364 Q CB 2.839 31.611 28.738 0.056 0.000 1.354 364 Q HN -0.359 7.941 8.270 0.119 0.042 0.447 365 E N 2.371 122.643 120.200 0.120 0.000 2.152 365 E HA 0.038 4.488 4.350 0.167 0.000 0.285 365 E C -0.214 176.498 176.600 0.187 0.000 1.043 365 E CA -0.659 55.826 56.400 0.140 0.000 0.839 365 E CB 0.619 30.351 29.700 0.054 0.000 1.069 365 E HN 0.256 8.660 8.360 0.074 0.000 0.399 366 H N 4.038 123.110 119.070 0.003 0.000 2.801 366 H HA -0.156 4.415 4.556 0.024 0.000 0.377 366 H C 0.192 175.475 175.328 -0.076 0.000 1.304 366 H CA 0.877 56.922 56.048 -0.005 0.000 1.451 366 H CB 0.609 30.391 29.762 0.032 0.000 1.474 366 H HN 0.276 8.822 8.280 0.444 0.000 0.620 367 E N 0.234 120.459 120.200 0.041 0.000 2.279 367 E HA 0.154 4.455 4.350 -0.083 0.000 0.252 367 E C -0.904 175.651 176.600 -0.076 0.000 0.894 367 E CA -1.438 54.938 56.400 -0.040 0.000 0.785 367 E CB 1.930 31.619 29.700 -0.018 0.000 1.237 367 E HN 0.400 8.754 8.360 0.065 0.044 0.418 368 L N 6.799 127.926 121.223 -0.159 0.000 2.513 368 L HA 0.012 4.536 4.340 -0.153 -0.276 0.272 368 L C 0.068 176.882 176.870 -0.093 0.000 1.187 368 L CA 1.159 55.904 54.840 -0.159 0.000 0.895 368 L CB 0.427 42.349 42.059 -0.229 0.000 1.147 368 L HN 0.646 8.745 8.230 -0.219 0.000 0.483 369 I N 6.052 126.570 120.570 -0.086 0.000 2.731 369 I HA -0.005 4.153 4.170 -0.020 0.000 0.260 369 I C -0.289 175.821 176.117 -0.012 0.000 1.138 369 I CA 1.777 63.054 61.300 -0.037 0.000 1.461 369 I CB 1.021 39.008 38.000 -0.021 0.000 1.128 369 I HN 0.638 8.769 8.210 -0.132 0.000 0.438 370 E N -2.761 117.436 120.200 -0.005 0.000 2.423 370 E HA 0.244 4.616 4.350 0.037 0.000 0.280 370 E C -2.111 174.547 176.600 0.098 0.000 1.030 370 E CA -0.777 55.644 56.400 0.036 0.000 0.812 370 E CB 2.805 32.523 29.700 0.031 0.000 1.313 370 E HN -0.461 7.883 8.360 -0.027 0.000 0.456 371 S N 1.528 117.311 115.700 0.137 0.000 2.647 371 S HA 0.653 5.446 4.470 0.304 -0.140 0.300 371 S C -1.109 173.553 174.600 0.103 0.000 1.129 371 S CA -1.165 57.187 58.200 0.254 0.000 1.029 371 S CB 2.011 65.478 63.200 0.445 0.000 1.007 371 S HN 0.235 8.606 8.310 0.101 0.000 0.484 372 M N 4.909 124.490 119.600 -0.031 0.000 2.259 372 M HA 0.473 4.984 4.480 0.050 0.000 0.304 372 M C -2.683 173.580 176.300 -0.062 0.000 1.019 372 M CA -3.184 52.105 55.300 -0.019 0.000 0.922 372 M CB 3.275 35.864 32.600 -0.019 0.000 1.600 372 M HN 0.853 9.059 8.290 -0.141 0.000 0.433 373 P HA 0.170 4.605 4.420 0.024 0.000 0.259 373 P C -0.249 177.126 177.300 0.125 0.000 1.211 373 P CA 0.184 63.324 63.100 0.067 0.000 0.810 373 P CB 0.077 31.844 31.700 0.112 0.000 0.815 374 L N 5.394 126.659 121.223 0.071 0.000 1.978 374 L HA -0.445 3.892 4.340 -0.005 0.000 0.218 374 L C 1.806 178.964 176.870 0.481 0.000 1.075 374 L CA 3.789 58.718 54.840 0.148 0.000 0.767 374 L CB -0.329 41.823 42.059 0.154 0.000 0.890 374 L HN -0.022 8.198 8.230 -0.018 0.000 0.434 375 L N -1.687 119.828 121.223 0.486 0.000 2.013 375 L HA -0.517 4.261 4.340 0.730 0.000 0.212 375 L C 1.448 178.555 176.870 0.396 0.000 1.073 375 L CA 3.845 58.981 54.840 0.492 0.000 0.753 375 L CB -0.624 41.580 42.059 0.242 0.000 0.890 375 L HN -0.460 7.970 8.230 0.333 0.000 0.432 376 E N -1.905 118.463 120.200 0.279 0.000 2.110 376 E HA -0.424 4.032 4.350 0.176 0.000 0.193 376 E C 1.926 178.676 176.600 0.250 0.000 0.988 376 E CA 3.156 59.686 56.400 0.217 0.000 0.804 376 E CB -0.546 29.257 29.700 0.170 0.000 0.745 376 E HN -0.195 8.314 8.360 0.248 -0.000 0.458 377 W N 0.958 122.306 121.300 0.080 0.000 2.358 377 W HA -0.382 4.303 4.660 0.040 0.000 0.303 377 W C 1.682 178.230 176.519 0.048 0.000 1.208 377 W CA 3.859 61.210 57.345 0.011 0.000 1.274 377 W CB 0.003 29.390 29.460 -0.122 0.000 1.138 377 W HN 0.347 8.552 8.180 0.403 0.216 0.515 378 F N -2.285 117.808 119.950 0.237 0.000 2.126 378 F HA -0.540 3.946 4.527 -0.068 0.000 0.299 378 F C 2.475 178.286 175.800 0.018 0.000 1.096 378 F CA 4.183 62.217 58.000 0.056 0.000 1.255 378 F CB -0.341 38.728 39.000 0.114 0.000 0.997 378 F HN 0.356 8.787 8.300 0.538 0.192 0.479 379 A N -5.838 117.125 122.820 0.239 0.000 2.169 379 A HA -0.222 4.196 4.320 0.164 0.000 0.212 379 A C 0.046 177.831 177.584 0.334 0.000 1.153 379 A CA 1.297 53.478 52.037 0.241 0.000 0.756 379 A CB -0.419 18.638 19.000 0.096 0.000 0.813 379 A HN -0.517 7.784 8.150 0.262 0.006 0.471 380 N N -2.412 116.337 118.700 0.082 0.000 2.173 380 N HA -0.120 4.633 4.740 0.021 0.000 0.184 380 N C 0.720 176.136 175.510 -0.157 0.000 1.025 380 N CA 2.167 55.188 53.050 -0.047 0.000 0.852 380 N CB 0.551 38.963 38.487 -0.125 0.000 0.998 380 N HN -0.281 7.908 8.380 0.012 0.198 0.427 381 N N -3.034 115.500 118.700 -0.277 0.000 2.240 381 N HA 0.133 4.689 4.740 -0.306 0.000 0.240 381 N C 0.915 176.332 175.510 -0.156 0.000 1.277 381 N CA -0.844 52.027 53.050 -0.298 0.000 0.873 381 N CB 0.860 39.135 38.487 -0.354 0.000 1.222 381 N HN -0.667 7.482 8.380 -0.386 0.000 0.507 382 Y N -0.169 120.113 120.300 -0.030 0.000 2.446 382 Y HA -0.445 4.284 4.550 0.297 0.000 0.287 382 Y C 0.345 176.318 175.900 0.122 0.000 1.159 382 Y CA 2.933 61.109 58.100 0.127 0.000 1.297 382 Y CB -1.559 36.942 38.460 0.069 0.000 0.974 382 Y HN -0.733 7.685 8.280 0.230 0.000 0.557 383 K N -1.619 118.442 120.400 -0.565 0.000 2.155 383 K HA -0.285 3.885 4.320 -0.249 0.000 0.203 383 K C 1.701 178.186 176.600 -0.192 0.000 1.052 383 K CA 2.393 58.450 56.287 -0.383 0.000 0.948 383 K CB -0.566 31.644 32.500 -0.484 0.000 0.728 383 K HN -0.046 7.642 8.250 -0.835 0.062 0.448 384 K N -1.000 119.252 120.400 -0.246 0.000 2.097 384 K HA -0.253 3.917 4.320 -0.249 0.000 0.205 384 K C 1.991 178.405 176.600 -0.310 0.000 1.050 384 K CA 2.544 58.635 56.287 -0.326 0.000 0.938 384 K CB -0.136 32.059 32.500 -0.509 0.000 0.718 384 K HN -0.261 7.683 8.250 -0.280 0.138 0.442 385 F N -3.614 116.303 119.950 -0.055 0.000 2.558 385 F HA -0.066 4.463 4.527 0.004 0.000 0.298 385 F C 0.480 176.287 175.800 0.012 0.000 1.119 385 F CA 1.551 59.552 58.000 0.000 0.000 1.451 385 F CB 0.590 39.614 39.000 0.040 0.000 1.091 385 F HN -0.853 7.464 8.300 0.028 0.000 0.563 386 G N -3.270 105.622 108.800 0.153 0.000 2.137 386 G HA2 -0.459 3.539 3.960 0.063 0.000 0.237 386 G HA3 -0.459 3.550 3.960 0.081 0.000 0.237 386 G C -1.178 173.807 174.900 0.142 0.000 1.002 386 G CA -0.146 45.017 45.100 0.105 0.000 0.702 386 G HN -0.517 7.682 8.290 0.115 0.161 0.515 387 A N -0.964 121.982 122.820 0.211 0.000 2.337 387 A HA 0.314 4.714 4.320 0.133 0.000 0.331 387 A C -0.996 176.730 177.584 0.237 0.000 1.137 387 A CA -1.806 50.344 52.037 0.188 0.000 0.807 387 A CB 2.500 21.605 19.000 0.176 0.000 1.250 387 A HN -0.620 7.662 8.150 0.271 0.030 0.468 388 T N 4.336 118.974 114.554 0.141 0.000 2.782 388 T HA 0.049 4.514 4.350 0.193 0.000 0.298 388 T C -0.972 173.702 174.700 -0.043 0.000 0.944 388 T CA 0.499 62.657 62.100 0.096 0.000 1.001 388 T CB -0.076 68.820 68.868 0.047 0.000 0.932 388 T HN 0.059 8.358 8.240 0.099 0.000 0.524 389 L N 7.947 129.012 121.223 -0.263 0.000 2.433 389 L HA -0.049 4.149 4.340 -0.238 0.000 0.284 389 L C -1.671 174.949 176.870 -0.417 0.000 1.120 389 L CA 0.195 54.749 54.840 -0.475 0.000 0.879 389 L CB -0.663 40.785 42.059 -1.017 0.000 1.232 389 L HN 0.443 8.523 8.230 -0.251 0.000 0.454 390 E N 7.195 127.238 120.200 -0.263 0.000 2.158 390 E HA 0.290 4.502 4.350 -0.229 0.000 0.271 390 E C -1.590 174.851 176.600 -0.265 0.000 0.911 390 E CA -2.443 53.817 56.400 -0.234 0.000 0.767 390 E CB 2.645 32.235 29.700 -0.183 0.000 1.120 390 E HN 0.092 8.321 8.360 -0.218 0.000 0.405 391 I N 3.864 124.289 120.570 -0.242 0.000 2.499 391 I HA 0.981 5.327 4.170 -0.279 -0.344 0.296 391 I C -0.042 175.868 176.117 -0.344 0.000 0.992 391 I CA -2.469 58.677 61.300 -0.256 0.000 1.297 391 I CB 0.758 38.663 38.000 -0.158 0.000 1.410 391 I HN 0.443 8.529 8.210 -0.207 0.000 0.507 392 V N -3.240 116.366 119.914 -0.512 0.000 3.206 392 V HA 0.470 4.339 4.120 -0.418 0.000 0.305 392 V C -1.693 174.077 176.094 -0.540 0.000 1.257 392 V CA -2.854 59.042 62.300 -0.674 0.000 1.057 392 V CB 3.393 34.556 31.823 -1.100 0.000 1.075 392 V HN -0.010 7.887 8.190 -0.488 0.000 0.443 393 T N -3.702 110.715 114.554 -0.227 0.000 2.907 393 T HA 0.370 4.982 4.350 0.438 0.000 0.290 393 T C -0.480 174.399 174.700 0.297 0.000 1.066 393 T CA -2.607 59.601 62.100 0.179 0.000 1.012 393 T CB 2.985 71.896 68.868 0.073 0.000 1.184 393 T HN 0.132 8.336 8.240 -0.272 -0.127 0.522 394 D N -3.093 117.440 120.400 0.222 0.000 2.328 394 D HA -0.092 4.633 4.640 0.141 0.000 0.226 394 D C 0.520 176.845 176.300 0.041 0.000 1.066 394 D CA 0.397 54.455 54.000 0.097 0.000 0.861 394 D CB -0.551 40.241 40.800 -0.013 0.000 0.912 394 D HN 0.263 8.743 8.370 0.183 0.000 0.521 395 K N -0.909 119.521 120.400 0.049 0.000 2.057 395 K HA -0.174 4.170 4.320 0.041 0.000 0.207 395 K C 0.744 177.358 176.600 0.023 0.000 1.049 395 K CA 1.303 57.618 56.287 0.046 0.000 0.931 395 K CB -0.092 32.460 32.500 0.086 0.000 0.714 395 K HN -0.177 8.030 8.250 0.068 0.084 0.440 396 S N -2.097 113.581 115.700 -0.037 0.000 2.617 396 S HA 0.071 4.501 4.470 -0.067 0.000 0.269 396 S C 1.191 175.744 174.600 -0.078 0.000 1.292 396 S CA -0.369 57.766 58.200 -0.108 0.000 1.010 396 S CB 1.387 64.413 63.200 -0.289 0.000 0.944 396 S HN -0.588 7.883 8.310 -0.043 -0.187 0.536 397 Q N 4.029 123.780 119.800 -0.083 0.000 2.084 397 Q HA -0.301 3.997 4.340 -0.070 0.000 0.202 397 Q C 1.703 177.644 176.000 -0.098 0.000 0.978 397 Q CA 3.600 59.355 55.803 -0.080 0.000 0.844 397 Q CB -0.050 28.643 28.738 -0.074 0.000 0.898 397 Q HN 0.582 8.800 8.270 -0.087 0.000 0.426 398 E N -1.152 118.987 120.200 -0.103 0.000 2.077 398 E HA -0.282 4.158 4.350 -0.104 -0.152 0.193 398 E C 2.259 178.844 176.600 -0.024 0.000 0.989 398 E CA 2.200 58.549 56.400 -0.084 0.000 0.800 398 E CB -0.791 28.854 29.700 -0.092 0.000 0.746 398 E HN -0.598 7.681 8.360 -0.120 0.009 0.452 399 G N -1.453 107.342 108.800 -0.009 0.000 2.440 399 G HA2 -0.303 3.826 3.960 0.283 0.000 0.218 399 G HA3 -0.303 3.968 3.960 0.190 -0.197 0.218 399 G C 1.267 176.208 174.900 0.069 0.000 1.154 399 G CA 2.104 47.296 45.100 0.154 0.000 0.767 399 G HN 0.535 8.693 8.290 -0.061 0.095 0.552 400 S N 1.313 116.991 115.700 -0.038 0.000 2.383 400 S HA -0.368 4.026 4.470 -0.127 0.000 0.229 400 S C 2.246 176.743 174.600 -0.172 0.000 1.030 400 S CA 4.064 62.196 58.200 -0.112 0.000 1.002 400 S CB -0.535 62.597 63.200 -0.115 0.000 0.829 400 S HN -0.572 7.706 8.310 -0.042 0.007 0.467 401 Q N 0.239 119.930 119.800 -0.181 0.000 2.248 401 Q HA -0.298 3.779 4.340 -0.438 0.000 0.208 401 Q C 2.289 178.044 176.000 -0.408 0.000 0.984 401 Q CA 2.789 58.386 55.803 -0.343 0.000 0.875 401 Q CB -0.357 28.136 28.738 -0.409 0.000 0.910 401 Q HN -0.438 7.654 8.270 -0.137 0.096 0.433 402 F N -1.368 118.383 119.950 -0.331 0.000 2.164 402 F HA -0.206 4.168 4.527 -0.255 0.000 0.287 402 F C 1.953 177.564 175.800 -0.314 0.000 1.086 402 F CA 3.683 61.556 58.000 -0.211 0.000 1.249 402 F CB 0.310 39.379 39.000 0.113 0.000 1.059 402 F HN -0.514 7.717 8.300 0.158 0.163 0.490 403 V N 0.024 119.815 119.914 -0.206 0.000 2.295 403 V HA -0.565 3.375 4.120 -0.230 0.041 0.246 403 V C 1.938 177.901 176.094 -0.217 0.000 1.049 403 V CA 4.633 66.775 62.300 -0.264 0.000 1.024 403 V CB -0.338 31.287 31.823 -0.331 0.000 0.648 403 V HN -0.160 7.906 8.190 -0.208 0.000 0.447 404 K N -1.151 119.102 120.400 -0.245 0.000 2.103 404 K HA -0.235 3.979 4.320 -0.177 0.000 0.204 404 K C 2.066 178.475 176.600 -0.318 0.000 1.052 404 K CA 2.912 59.059 56.287 -0.233 0.000 0.945 404 K CB -0.284 32.091 32.500 -0.209 0.000 0.722 404 K HN 0.310 8.304 8.250 -0.243 0.111 0.443 405 G N -4.012 104.461 108.800 -0.545 0.000 2.539 405 G HA2 -0.062 3.580 3.960 -0.529 0.000 0.215 405 G HA3 -0.062 3.328 3.960 -1.164 -0.129 0.215 405 G C -0.233 174.140 174.900 -0.879 0.000 1.141 405 G CA 0.893 45.502 45.100 -0.818 0.000 0.806 405 G HN -0.388 7.470 8.290 -0.569 0.090 0.533 406 F N -1.177 118.591 119.950 -0.304 0.000 1.997 406 F HA 0.546 4.901 4.527 -0.287 0.000 0.217 406 F C 0.308 176.068 175.800 -0.066 0.000 1.228 406 F CA 0.179 58.036 58.000 -0.238 0.000 1.297 406 F CB 1.346 40.182 39.000 -0.274 0.000 1.821 406 F HN 0.024 7.868 8.300 -0.568 0.115 0.270 407 G N -5.583 103.314 108.800 0.161 0.000 4.452 407 G HA2 0.097 4.161 3.960 0.002 0.000 0.157 407 G HA3 0.097 4.135 3.960 0.130 0.000 0.157 407 G C -0.965 173.936 174.900 0.001 0.000 0.823 407 G CA 0.724 45.865 45.100 0.070 0.000 0.808 407 G HN -0.223 8.200 8.290 0.222 0.000 0.443 408 G N -1.670 107.151 108.800 0.035 0.000 2.155 408 G HA2 -0.174 3.532 3.960 -0.424 0.000 0.130 408 G HA3 -0.174 3.722 3.960 -0.107 0.000 0.130 408 G C -2.124 172.907 174.900 0.218 0.000 1.027 408 G CA -0.254 44.817 45.100 -0.048 0.000 0.705 408 G HN -0.309 8.080 8.290 0.166 0.000 0.496 409 I N -1.521 119.182 120.570 0.223 0.000 2.548 409 I HA 0.629 4.942 4.170 0.020 -0.131 0.287 409 I C -1.823 174.362 176.117 0.112 0.000 1.103 409 I CA -1.054 60.305 61.300 0.097 0.000 1.049 409 I CB 3.486 41.499 38.000 0.021 0.000 1.232 409 I HN -0.617 7.735 8.210 0.236 0.000 0.429 410 G N 4.557 113.436 108.800 0.131 0.000 2.694 410 G HA2 0.799 4.823 3.960 -0.045 0.000 0.290 410 G HA3 0.799 4.807 3.960 0.081 0.000 0.290 410 G C -2.304 172.686 174.900 0.150 0.000 1.386 410 G CA -1.306 43.840 45.100 0.077 0.000 0.872 410 G HN 1.015 9.256 8.290 0.093 0.105 0.475 411 G N -1.303 107.662 108.800 0.275 0.000 2.719 411 G HA2 0.706 4.776 3.960 0.184 0.000 0.284 411 G HA3 0.706 4.752 3.960 0.144 0.000 0.284 411 G C -1.900 173.171 174.900 0.285 0.000 1.488 411 G CA -0.215 45.023 45.100 0.230 0.000 1.139 411 G HN 0.912 9.329 8.290 0.399 0.112 0.552 412 I N 5.550 126.246 120.570 0.210 0.000 2.395 412 I HA 0.067 4.143 4.170 -0.312 -0.093 0.289 412 I C -0.799 175.171 176.117 -0.245 0.000 1.023 412 I CA 0.489 61.725 61.300 -0.107 0.000 1.350 412 I CB 0.891 38.891 38.000 -0.001 0.000 1.409 412 I HN 0.818 9.151 8.210 0.205 0.000 0.507 413 L N 4.962 125.918 121.223 -0.444 0.000 2.334 413 L HA 0.506 4.851 4.340 -0.143 -0.091 0.270 413 L C 0.040 176.722 176.870 -0.313 0.000 1.018 413 L CA -1.408 53.282 54.840 -0.251 0.000 0.811 413 L CB 1.302 43.282 42.059 -0.132 0.000 1.271 413 L HN 0.865 8.485 8.230 -0.781 0.141 0.443 414 R N -0.658 119.735 120.500 -0.178 0.000 2.073 414 R HA -0.249 3.892 4.340 -0.332 0.000 0.229 414 R C -0.068 175.914 176.300 -0.529 0.000 1.120 414 R CA 2.584 58.533 56.100 -0.251 0.000 0.967 414 R CB 0.874 31.185 30.300 0.017 0.000 0.862 414 R HN 0.720 8.837 8.270 -0.088 0.101 0.436 415 Y N -7.006 113.262 120.300 -0.054 0.000 2.705 415 Y HA 0.051 4.593 4.550 -0.013 0.000 0.332 415 Y C -1.028 174.871 175.900 -0.001 0.000 1.221 415 Y CA -1.517 56.571 58.100 -0.020 0.000 1.059 415 Y CB 2.826 41.281 38.460 -0.009 0.000 1.298 415 Y HN -0.550 7.766 8.280 0.059 0.000 0.459 416 R N 2.010 122.641 120.500 0.219 0.000 2.537 416 R HA -0.201 4.254 4.340 0.191 0.000 0.281 416 R C -0.479 175.901 176.300 0.133 0.000 0.988 416 R CA 0.960 57.168 56.100 0.180 0.000 1.077 416 R CB -0.641 29.768 30.300 0.180 0.000 0.932 416 R HN 0.197 8.631 8.270 0.275 0.000 0.409 417 V N 1.452 121.417 119.914 0.086 0.000 3.074 417 V HA 0.359 4.470 4.120 -0.014 0.000 0.314 417 V C -1.122 174.906 176.094 -0.110 0.000 1.117 417 V CA -3.156 59.091 62.300 -0.089 0.000 1.014 417 V CB 2.464 34.102 31.823 -0.309 0.000 1.057 417 V HN 0.065 8.364 8.190 0.181 0.000 0.438 418 D N 0.545 120.911 120.400 -0.058 0.000 2.343 418 D HA -0.024 5.014 4.640 0.663 0.000 0.255 418 D C -1.404 174.819 176.300 -0.127 0.000 1.187 418 D CA -0.221 53.899 54.000 0.201 0.000 0.875 418 D CB 0.522 41.440 40.800 0.197 0.000 1.136 418 D HN -0.087 8.237 8.370 -0.078 0.000 0.469 419 F N 2.304 122.296 119.950 0.070 0.000 2.458 419 F HA 0.153 4.617 4.527 -0.106 0.000 0.330 419 F C -0.926 174.880 175.800 0.011 0.000 1.082 419 F CA -0.601 57.328 58.000 -0.119 0.000 0.995 419 F CB 2.812 41.531 39.000 -0.469 0.000 1.170 419 F HN -0.036 8.468 8.300 0.341 0.000 0.478 420 Q N 0.726 120.612 119.800 0.144 0.000 2.353 420 Q HA 0.277 4.722 4.340 0.175 0.000 0.268 420 Q C -1.067 174.971 176.000 0.064 0.000 1.045 420 Q CA -0.840 55.032 55.803 0.116 0.000 0.811 420 Q CB 3.204 31.983 28.738 0.068 0.000 1.305 420 Q HN 0.136 8.470 8.270 0.106 0.000 0.447 421 G N 0.883 109.728 108.800 0.075 0.000 2.736 421 G HA2 0.177 4.148 3.960 0.018 0.000 0.152 421 G HA3 0.177 4.163 3.960 0.043 0.000 0.152 421 G C -0.803 174.133 174.900 0.061 0.000 1.537 421 G CA 0.354 45.481 45.100 0.046 0.000 0.861 421 G HN 0.048 8.405 8.290 0.110 0.000 0.736 422 M N 1.220 120.873 119.600 0.089 0.000 2.103 422 M HA 0.029 4.556 4.480 0.078 0.000 0.291 422 M C -0.422 175.943 176.300 0.109 0.000 1.216 422 M CA -0.038 55.321 55.300 0.097 0.000 1.132 422 M CB 0.761 33.429 32.600 0.113 0.000 1.396 422 M HN -0.325 8.027 8.290 0.104 0.000 0.479 423 E N -0.575 119.700 120.200 0.125 0.000 2.398 423 E HA -0.240 4.118 4.350 0.013 0.000 0.263 423 E C -0.892 175.862 176.600 0.257 0.000 1.046 423 E CA 0.814 57.286 56.400 0.119 0.000 0.908 423 E CB 0.352 30.153 29.700 0.168 0.000 0.963 423 E HN 0.076 8.513 8.360 0.128 0.000 0.431 424 Y N -3.749 116.580 120.300 0.048 0.000 3.477 424 Y HA -0.337 4.235 4.550 0.037 0.000 0.216 424 Y C 0.122 176.061 175.900 0.064 0.000 1.296 424 Y CA 0.643 58.771 58.100 0.046 0.000 1.535 424 Y CB -2.456 36.028 38.460 0.040 0.000 1.482 424 Y HN 0.529 8.655 8.280 -0.256 0.000 0.597 425 Q N -0.572 119.323 119.800 0.159 0.000 2.050 425 Q HA -0.319 4.158 4.340 0.227 0.000 0.202 425 Q C 1.530 177.614 176.000 0.139 0.000 0.980 425 Q CA 2.865 58.780 55.803 0.188 0.000 0.840 425 Q CB 0.399 29.252 28.738 0.193 0.000 0.898 425 Q HN -0.064 8.262 8.270 0.094 0.000 0.424 426 G N -4.319 104.524 108.800 0.071 0.000 2.789 426 G HA2 -0.140 3.772 3.960 -0.079 0.000 0.281 426 G HA3 -0.140 3.814 3.960 -0.010 0.000 0.281 426 G C -0.680 174.229 174.900 0.016 0.000 0.708 426 G CA 0.344 45.441 45.100 -0.004 0.000 2.067 426 G HN 0.071 8.400 8.290 0.065 0.000 0.554 427 G N 5.789 114.592 108.800 0.005 0.000 4.241 427 G HA2 -0.161 3.795 3.960 -0.008 0.000 0.193 427 G HA3 -0.161 3.835 3.960 0.060 0.000 0.193 427 G C -0.401 174.531 174.900 0.054 0.000 1.789 427 G CA 0.444 45.560 45.100 0.027 0.000 1.025 427 G HN -0.222 8.024 8.290 -0.022 0.032 0.346 428 D N 2.316 122.776 120.400 0.100 0.000 2.309 428 D HA -0.105 4.575 4.640 0.068 0.000 0.212 428 D C -0.081 176.296 176.300 0.128 0.000 0.968 428 D CA 1.720 55.781 54.000 0.100 0.000 0.882 428 D CB 0.313 41.184 40.800 0.119 0.000 0.918 428 D HN -0.354 8.097 8.370 0.135 0.000 0.503 429 D N -2.841 117.659 120.400 0.167 0.000 2.828 429 D HA -0.274 4.626 4.640 0.434 0.000 0.241 429 D C -0.052 176.428 176.300 0.300 0.000 1.142 429 D CA 1.258 55.433 54.000 0.291 0.000 0.755 429 D CB -1.611 39.316 40.800 0.213 0.000 1.014 429 D HN -0.480 7.923 8.370 0.138 0.050 0.420 430 E N -2.251 118.135 120.200 0.310 0.000 2.038 430 E HA -0.253 4.198 4.350 0.169 0.000 0.195 430 E C 0.595 177.325 176.600 0.217 0.000 1.000 430 E CA 2.215 58.753 56.400 0.230 0.000 0.803 430 E CB -0.023 29.810 29.700 0.222 0.000 0.750 430 E HN 0.432 8.998 8.360 0.342 0.000 0.448 431 F N -2.404 117.585 119.950 0.066 0.000 2.678 431 F HA 0.058 4.535 4.527 -0.083 0.000 0.305 431 F C -1.375 174.294 175.800 -0.217 0.000 1.090 431 F CA -0.565 57.358 58.000 -0.128 0.000 1.272 431 F CB 1.746 40.588 39.000 -0.264 0.000 1.060 431 F HN -0.838 7.713 8.300 0.418 0.000 0.576 432 F N -0.334 119.669 119.950 0.089 0.000 2.404 432 F HA 0.073 4.616 4.527 0.026 0.000 0.358 432 F C 0.308 176.084 175.800 -0.040 0.000 1.120 432 F CA -0.527 57.495 58.000 0.035 0.000 1.144 432 F CB 0.767 39.825 39.000 0.096 0.000 1.133 432 F HN -0.633 7.763 8.300 0.442 0.170 0.495 433 D N 4.771 125.189 120.400 0.029 0.000 2.348 433 D HA -0.130 4.506 4.640 -0.007 0.000 0.216 433 D C 1.411 177.752 176.300 0.070 0.000 0.970 433 D CA 1.793 55.795 54.000 0.004 0.000 0.889 433 D CB -0.188 40.573 40.800 -0.066 0.000 0.912 433 D HN 0.730 9.071 8.370 -0.050 0.000 0.524 434 L N -0.845 120.456 121.223 0.131 0.000 2.349 434 L HA -0.330 4.068 4.340 0.097 0.000 0.220 434 L C 1.386 178.333 176.870 0.128 0.000 1.130 434 L CA 1.716 56.626 54.840 0.115 0.000 0.791 434 L CB -0.847 41.266 42.059 0.090 0.000 0.918 434 L HN -0.265 8.016 8.230 0.203 0.071 0.444 435 D N 0.285 120.752 120.400 0.112 0.000 2.158 435 D HA -0.354 4.431 4.640 0.082 -0.097 0.197 435 D C 1.961 178.300 176.300 0.066 0.000 0.995 435 D CA 3.035 57.087 54.000 0.086 0.000 0.846 435 D CB -0.144 40.704 40.800 0.081 0.000 0.941 435 D HN -0.777 7.607 8.370 0.129 0.064 0.456 436 D N -1.603 118.827 120.400 0.050 0.000 2.178 436 D HA -0.267 4.379 4.640 0.010 0.000 0.202 436 D C 1.867 178.111 176.300 -0.093 0.000 0.974 436 D CA 2.429 56.425 54.000 -0.006 0.000 0.841 436 D CB 0.161 40.955 40.800 -0.011 0.000 0.953 436 D HN -0.604 7.790 8.370 0.057 0.010 0.478 437 Y N 0.135 120.355 120.300 -0.134 0.000 2.256 437 Y HA -0.354 4.045 4.550 -0.251 0.000 0.288 437 Y C 1.159 176.989 175.900 -0.115 0.000 1.155 437 Y CA 2.834 60.842 58.100 -0.155 0.000 1.203 437 Y CB 0.034 38.448 38.460 -0.077 0.000 0.980 437 Y HN -0.798 7.439 8.280 0.150 0.133 0.530 438 L N -1.164 120.096 121.223 0.062 0.000 2.046 438 L HA -0.313 4.057 4.340 0.050 0.000 0.208 438 L C 1.869 178.710 176.870 -0.048 0.000 1.077 438 L CA 2.924 57.777 54.840 0.023 0.000 0.747 438 L CB -0.193 41.901 42.059 0.058 0.000 0.896 438 L HN -0.496 7.693 8.230 0.128 0.118 0.432 439 E N -2.853 117.330 120.200 -0.028 0.000 2.110 439 E HA -0.213 4.168 4.350 0.052 0.000 0.193 439 E C 0.272 176.935 176.600 0.105 0.000 0.988 439 E CA 2.044 58.481 56.400 0.063 0.000 0.804 439 E CB 0.336 30.138 29.700 0.171 0.000 0.745 439 E HN -0.260 7.997 8.360 -0.027 0.087 0.458 440 H N 0.000 118.980 119.070 -0.150 0.000 2.539 440 H HA 0.000 4.439 4.556 -0.196 0.000 0.296 440 H CA 0.000 55.931 56.048 -0.195 0.000 1.023 440 H CB 0.000 29.695 29.762 -0.111 0.000 1.292 440 H HN 0.000 7.968 8.280 -0.365 0.093 0.496