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 3l4q_1_C DATA FIRST_RESID 429 DATA SEQUENCE KEDSVEAVGA QLKVYHQQYQ DKSREYDQLY EEYTRTSQEL QMKRTAIEAF DATA SEQUENCE NETIKIFEEQ GQTQEKSSKE YLERFRREGN EKEMQRILLN SERLKSRIAE DATA SEQUENCE IHESRTKLEQ ELRAQASDNR EIDKRMNSLK PDLMQLRKIR DQYLVWLTQK DATA SEQUENCE GARQKKINEW LGI 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 429 K HA 0.000 4.320 4.320 0.000 0.000 0.191 429 K C 0.000 176.654 176.600 0.090 0.000 0.988 429 K CA 0.000 56.326 56.287 0.065 0.000 0.838 429 K CB 0.000 32.539 32.500 0.065 0.000 1.064 430 E N 0.604 120.854 120.200 0.084 0.000 2.478 430 E HA -0.062 4.289 4.350 0.002 0.000 0.194 430 E C 0.142 176.812 176.600 0.118 0.000 1.045 430 E CA 0.504 56.968 56.400 0.106 0.000 0.868 430 E CB 0.267 30.019 29.700 0.086 0.000 0.885 430 E HN 0.379 8.739 8.360 0.000 0.000 0.505 431 D N 0.181 120.637 120.400 0.095 0.000 2.201 431 D HA -0.081 4.560 4.640 0.002 0.000 0.209 431 D C 2.196 178.541 176.300 0.076 0.000 0.961 431 D CA 1.141 55.188 54.000 0.079 0.000 0.861 431 D CB -0.068 40.766 40.800 0.055 0.000 0.997 431 D HN 0.091 8.461 8.370 0.000 0.000 0.486 432 S N 0.192 115.949 115.700 0.096 0.000 2.382 432 S HA -0.104 4.367 4.470 0.002 0.000 0.228 432 S C 2.197 176.880 174.600 0.138 0.000 1.027 432 S CA 0.802 59.063 58.200 0.103 0.000 0.991 432 S CB -0.665 62.634 63.200 0.165 0.000 0.823 432 S HN 0.046 8.356 8.310 0.000 0.000 0.469 433 V N 2.240 122.285 119.914 0.219 0.000 2.427 433 V HA -0.087 4.034 4.120 0.002 0.000 0.248 433 V C 2.890 179.047 176.094 0.106 0.000 1.051 433 V CA 1.868 64.325 62.300 0.261 0.000 1.048 433 V CB -0.636 31.369 31.823 0.304 0.000 0.666 433 V HN 0.481 8.671 8.190 0.000 0.000 0.456 434 E N 0.153 120.435 120.200 0.136 0.000 2.152 434 E HA -0.066 4.285 4.350 0.002 0.000 0.192 434 E C 2.343 178.915 176.600 -0.047 0.000 0.983 434 E CA 1.221 57.702 56.400 0.135 0.000 0.818 434 E CB -0.320 29.501 29.700 0.201 0.000 0.758 434 E HN 0.565 8.925 8.360 0.000 0.000 0.467 435 A N 1.089 123.875 122.820 -0.058 0.000 1.902 435 A HA -0.129 4.192 4.320 0.002 0.000 0.217 435 A C 2.573 180.034 177.584 -0.205 0.000 1.181 435 A CA 1.325 53.296 52.037 -0.110 0.000 0.623 435 A CB -0.603 18.349 19.000 -0.080 0.000 0.818 435 A HN 0.125 8.275 8.150 0.000 0.000 0.443 436 V N -0.127 119.622 119.914 -0.275 0.000 2.358 436 V HA -0.140 3.981 4.120 0.002 0.000 0.246 436 V C 2.810 178.669 176.094 -0.392 0.000 1.047 436 V CA 1.808 63.919 62.300 -0.313 0.000 1.035 436 V CB -1.410 30.022 31.823 -0.652 0.000 0.658 436 V HN 0.608 8.798 8.190 0.000 0.000 0.452 437 G N -0.311 108.029 108.800 -0.768 0.000 2.442 437 G HA2 -0.208 3.753 3.960 0.002 0.000 0.219 437 G HA3 -0.208 3.753 3.960 0.002 0.000 0.219 437 G C 1.703 176.043 174.900 -0.933 0.000 1.141 437 G CA 1.082 45.187 45.100 -1.657 0.000 0.763 437 G HN 0.607 8.897 8.290 0.000 0.000 0.554 438 A N -0.083 122.455 122.820 -0.470 0.000 1.930 438 A HA 0.060 4.381 4.320 0.002 0.000 0.215 438 A C 2.269 179.698 177.584 -0.259 0.000 1.176 438 A CA 2.017 53.925 52.037 -0.216 0.000 0.632 438 A CB -0.299 18.636 19.000 -0.109 0.000 0.819 438 A HN 0.398 8.548 8.150 0.000 0.000 0.445 439 Q N -0.441 119.165 119.800 -0.323 0.000 2.083 439 Q HA -0.100 4.241 4.340 0.002 0.000 0.198 439 Q C 1.845 177.523 176.000 -0.536 0.000 0.969 439 Q CA 1.541 57.063 55.803 -0.468 0.000 0.838 439 Q CB -0.517 27.959 28.738 -0.436 0.000 0.900 439 Q HN 0.489 8.759 8.270 0.000 0.000 0.436 440 L N 1.016 122.034 121.223 -0.341 0.000 2.013 440 L HA -0.227 4.114 4.340 0.002 0.000 0.212 440 L C 2.153 178.988 176.870 -0.059 0.000 1.073 440 L CA 2.309 57.064 54.840 -0.142 0.000 0.753 440 L CB -0.810 41.209 42.059 -0.066 0.000 0.890 440 L HN 0.279 8.509 8.230 0.000 0.000 0.432 441 K N -1.031 119.327 120.400 -0.070 0.000 2.032 441 K HA -0.167 4.155 4.320 0.002 0.000 0.209 441 K C 1.938 178.538 176.600 0.000 0.000 1.048 441 K CA 2.002 58.316 56.287 0.046 0.000 0.927 441 K CB -0.203 32.339 32.500 0.070 0.000 0.712 441 K HN 0.332 8.582 8.250 0.000 0.000 0.441 442 V N 0.634 120.457 119.914 -0.152 0.000 2.287 442 V HA -0.260 3.861 4.120 0.002 0.000 0.248 442 V C 2.068 178.078 176.094 -0.139 0.000 1.053 442 V CA 1.781 63.955 62.300 -0.209 0.000 1.027 442 V CB -0.612 30.976 31.823 -0.392 0.000 0.646 442 V HN 0.314 8.504 8.190 0.000 0.000 0.447 443 Y N -0.487 119.754 120.300 -0.098 0.000 2.293 443 Y HA -0.160 4.391 4.550 0.002 0.000 0.291 443 Y C 2.547 178.488 175.900 0.069 0.000 1.137 443 Y CA 1.588 59.652 58.100 -0.061 0.000 1.202 443 Y CB -0.819 37.541 38.460 -0.166 0.000 0.990 443 Y HN 0.399 8.679 8.280 0.000 0.000 0.537 444 H N -0.140 119.014 119.070 0.141 0.000 2.357 444 H HA -0.127 4.431 4.556 0.003 0.000 0.301 444 H C 2.234 177.659 175.328 0.161 0.000 1.082 444 H CA 1.951 58.092 56.048 0.155 0.000 1.342 444 H CB -0.030 29.802 29.762 0.116 0.000 1.389 444 H HN 0.246 8.526 8.280 0.000 0.000 0.511 445 Q N 0.521 120.349 119.800 0.046 0.000 2.050 445 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 445 Q C 2.307 178.298 176.000 -0.014 0.000 0.980 445 Q CA 2.004 57.791 55.803 -0.027 0.000 0.840 445 Q CB -0.124 28.618 28.738 0.007 0.000 0.898 445 Q HN 0.640 8.910 8.270 0.000 0.000 0.424 446 Q N -1.261 118.565 119.800 0.043 0.000 2.061 446 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 446 Q C 1.924 177.963 176.000 0.064 0.000 0.984 446 Q CA 1.753 57.591 55.803 0.057 0.000 0.846 446 Q CB -0.378 28.424 28.738 0.107 0.000 0.902 446 Q HN 0.577 8.847 8.270 0.000 0.000 0.421 447 Y N 1.325 121.615 120.300 -0.016 0.000 2.242 447 Y HA -0.219 4.333 4.550 0.003 0.000 0.291 447 Y C 2.200 178.051 175.900 -0.081 0.000 1.137 447 Y CA 1.520 59.600 58.100 -0.034 0.000 1.181 447 Y CB 0.104 38.562 38.460 -0.004 0.000 0.989 447 Y HN 0.084 8.364 8.280 0.000 0.000 0.527 448 Q N 0.031 119.721 119.800 -0.183 0.000 2.084 448 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 448 Q C 1.718 177.589 176.000 -0.215 0.000 0.978 448 Q CA 1.659 57.302 55.803 -0.266 0.000 0.844 448 Q CB -0.111 28.488 28.738 -0.232 0.000 0.898 448 Q HN 0.532 8.802 8.270 0.000 0.000 0.426 449 D N 0.498 120.817 120.400 -0.135 0.000 2.097 449 D HA -0.145 4.496 4.640 0.002 0.000 0.195 449 D C 1.730 177.974 176.300 -0.093 0.000 0.989 449 D CA 1.062 55.009 54.000 -0.088 0.000 0.827 449 D CB -0.092 40.679 40.800 -0.048 0.000 0.966 449 D HN 0.075 8.445 8.370 0.000 0.000 0.456 450 K N 0.513 120.847 120.400 -0.109 0.000 2.147 450 K HA -0.062 4.259 4.320 0.002 0.000 0.205 450 K C 2.180 178.711 176.600 -0.116 0.000 1.049 450 K CA 0.476 56.712 56.287 -0.084 0.000 0.936 450 K CB -0.260 32.205 32.500 -0.060 0.000 0.722 450 K HN -0.010 8.240 8.250 0.000 0.000 0.446 451 S N 0.530 116.062 115.700 -0.281 0.000 2.406 451 S HA -0.082 4.389 4.470 0.002 0.000 0.228 451 S C 1.979 176.525 174.600 -0.090 0.000 1.020 451 S CA 0.805 58.828 58.200 -0.295 0.000 0.965 451 S CB 0.101 62.927 63.200 -0.623 0.000 0.798 451 S HN 0.259 8.569 8.310 0.000 0.000 0.488 452 R N 0.793 121.240 120.500 -0.087 0.000 2.062 452 R HA -0.025 4.317 4.340 0.002 0.000 0.229 452 R C 2.350 178.656 176.300 0.011 0.000 1.128 452 R CA 1.615 57.698 56.100 -0.027 0.000 0.960 452 R CB -0.429 29.847 30.300 -0.039 0.000 0.855 452 R HN 0.566 8.836 8.270 0.000 0.000 0.432 453 E N -0.469 119.733 120.200 0.004 0.000 2.086 453 E HA -0.315 4.037 4.350 0.002 0.000 0.200 453 E C 1.763 178.391 176.600 0.046 0.000 1.012 453 E CA 1.859 58.270 56.400 0.018 0.000 0.812 453 E CB -0.375 29.333 29.700 0.013 0.000 0.743 453 E HN 0.497 8.857 8.360 0.000 0.000 0.453 454 Y N 1.502 121.777 120.300 -0.041 0.000 2.128 454 Y HA -0.238 4.313 4.550 0.001 0.000 0.284 454 Y C 1.850 177.765 175.900 0.026 0.000 1.154 454 Y CA 2.243 60.333 58.100 -0.018 0.000 1.149 454 Y CB -0.103 38.329 38.460 -0.047 0.000 0.976 454 Y HN 0.107 8.387 8.280 0.000 0.000 0.505 455 D N -0.228 120.283 120.400 0.186 0.000 2.178 455 D HA -0.158 4.483 4.640 0.002 0.000 0.202 455 D C 2.006 178.358 176.300 0.086 0.000 0.974 455 D CA 1.103 55.193 54.000 0.151 0.000 0.841 455 D CB -0.303 40.574 40.800 0.129 0.000 0.953 455 D HN 0.427 8.797 8.370 0.000 0.000 0.478 456 Q N 0.591 120.413 119.800 0.037 0.000 2.030 456 Q HA -0.089 4.252 4.340 0.002 0.000 0.204 456 Q C 2.353 178.351 176.000 -0.004 0.000 0.986 456 Q CA 1.036 56.850 55.803 0.019 0.000 0.843 456 Q CB -0.319 28.421 28.738 0.004 0.000 0.904 456 Q HN 0.270 8.540 8.270 0.000 0.000 0.420 457 L N -0.869 120.320 121.223 -0.056 0.000 2.013 457 L HA -0.242 4.099 4.340 0.002 0.000 0.212 457 L C 2.310 179.132 176.870 -0.081 0.000 1.073 457 L CA 1.815 56.600 54.840 -0.093 0.000 0.753 457 L CB -0.756 41.197 42.059 -0.176 0.000 0.890 457 L HN 0.391 8.621 8.230 0.000 0.000 0.432 458 Y N 0.962 121.114 120.300 -0.247 0.000 2.165 458 Y HA -0.276 4.274 4.550 0.001 0.000 0.286 458 Y C 2.473 178.378 175.900 0.009 0.000 1.155 458 Y CA 1.881 59.886 58.100 -0.158 0.000 1.164 458 Y CB -0.075 38.288 38.460 -0.162 0.000 0.978 458 Y HN 0.193 8.473 8.280 0.000 0.000 0.513 459 E N -0.048 120.198 120.200 0.077 0.000 2.047 459 E HA -0.235 4.116 4.350 0.002 0.000 0.191 459 E C 2.179 178.748 176.600 -0.052 0.000 0.987 459 E CA 1.170 57.586 56.400 0.026 0.000 0.799 459 E CB -0.219 29.537 29.700 0.095 0.000 0.752 459 E HN 0.615 8.975 8.360 0.000 0.000 0.449 460 E N 0.267 120.448 120.200 -0.032 0.000 2.085 460 E HA -0.267 4.084 4.350 0.002 0.000 0.194 460 E C 1.936 178.492 176.600 -0.074 0.000 0.994 460 E CA 1.142 57.516 56.400 -0.044 0.000 0.801 460 E CB -0.170 29.515 29.700 -0.024 0.000 0.743 460 E HN 0.307 8.667 8.360 0.000 0.000 0.453 461 Y N 1.535 121.720 120.300 -0.191 0.000 2.070 461 Y HA -0.282 4.269 4.550 0.001 0.000 0.280 461 Y C 2.737 178.492 175.900 -0.241 0.000 1.148 461 Y CA 2.921 60.891 58.100 -0.217 0.000 1.125 461 Y CB -0.723 37.581 38.460 -0.261 0.000 0.975 461 Y HN 0.237 8.517 8.280 0.000 0.000 0.492 462 T N -1.117 113.272 114.554 -0.276 0.000 2.833 462 T HA -0.221 4.131 4.350 0.002 0.000 0.269 462 T C 2.032 176.592 174.700 -0.233 0.000 1.054 462 T CA 1.477 63.399 62.100 -0.297 0.000 1.135 462 T CB -0.500 68.172 68.868 -0.327 0.000 0.869 462 T HN 0.401 8.641 8.240 0.000 0.000 0.466 463 R N 1.334 121.723 120.500 -0.185 0.000 2.061 463 R HA -0.116 4.225 4.340 0.002 0.000 0.230 463 R C 2.855 179.060 176.300 -0.159 0.000 1.140 463 R CA 2.161 58.181 56.100 -0.134 0.000 0.940 463 R CB -0.979 29.267 30.300 -0.091 0.000 0.839 463 R HN 0.644 8.914 8.270 0.000 0.000 0.429 464 T N -1.723 112.718 114.554 -0.190 0.000 2.849 464 T HA -0.111 4.240 4.350 0.002 0.000 0.270 464 T C 2.033 176.592 174.700 -0.235 0.000 1.066 464 T CA 1.623 63.611 62.100 -0.186 0.000 1.130 464 T CB -0.353 68.410 68.868 -0.176 0.000 0.864 464 T HN 0.173 8.413 8.240 0.000 0.000 0.481 465 S N 0.677 116.170 115.700 -0.346 0.000 2.399 465 S HA -0.126 4.345 4.470 0.002 0.000 0.231 465 S C 2.276 176.764 174.600 -0.187 0.000 1.022 465 S CA 1.111 59.109 58.200 -0.337 0.000 0.983 465 S CB -0.403 62.523 63.200 -0.456 0.000 0.803 465 S HN 0.656 8.966 8.310 0.000 0.000 0.480 466 Q N 0.173 119.883 119.800 -0.150 0.000 2.049 466 Q HA -0.076 4.266 4.340 0.002 0.000 0.198 466 Q C 2.161 178.111 176.000 -0.082 0.000 0.971 466 Q CA 1.254 56.999 55.803 -0.096 0.000 0.833 466 Q CB -0.189 28.503 28.738 -0.078 0.000 0.896 466 Q HN 0.628 8.898 8.270 0.000 0.000 0.434 467 E N 0.689 120.837 120.200 -0.087 0.000 2.114 467 E HA -0.230 4.121 4.350 0.002 0.000 0.199 467 E C 2.065 178.625 176.600 -0.067 0.000 1.008 467 E CA 1.039 57.397 56.400 -0.070 0.000 0.810 467 E CB -0.172 29.484 29.700 -0.072 0.000 0.739 467 E HN 0.311 8.671 8.360 0.000 0.000 0.456 468 L N 0.545 121.716 121.223 -0.086 0.000 2.083 468 L HA -0.241 4.101 4.340 0.002 0.000 0.209 468 L C 2.701 179.537 176.870 -0.057 0.000 1.083 468 L CA 1.019 55.815 54.840 -0.074 0.000 0.752 468 L CB -0.250 41.751 42.059 -0.096 0.000 0.899 468 L HN 0.158 8.388 8.230 0.000 0.000 0.433 469 Q N -0.045 119.718 119.800 -0.062 0.000 2.079 469 Q HA -0.247 4.094 4.340 0.002 0.000 0.200 469 Q C 2.054 178.032 176.000 -0.038 0.000 0.974 469 Q CA 1.865 57.640 55.803 -0.046 0.000 0.840 469 Q CB -0.234 28.476 28.738 -0.047 0.000 0.898 469 Q HN 0.343 8.613 8.270 0.000 0.000 0.430 470 M N 0.059 119.635 119.600 -0.040 0.000 2.175 470 M HA -0.080 4.401 4.480 0.002 0.000 0.264 470 M C 1.401 177.684 176.300 -0.029 0.000 1.063 470 M CA 1.790 57.069 55.300 -0.036 0.000 1.119 470 M CB -0.133 32.444 32.600 -0.037 0.000 1.377 470 M HN 0.077 8.367 8.290 0.000 0.000 0.415 471 K N -0.722 119.663 120.400 -0.025 0.000 2.025 471 K HA -0.146 4.175 4.320 0.002 0.000 0.207 471 K C 2.228 178.829 176.600 0.003 0.000 1.049 471 K CA 1.284 57.567 56.287 -0.007 0.000 0.933 471 K CB -0.290 32.207 32.500 -0.006 0.000 0.714 471 K HN 0.147 8.397 8.250 0.000 0.000 0.438 472 R N 1.022 121.517 120.500 -0.009 0.000 2.083 472 R HA -0.082 4.259 4.340 0.002 0.000 0.237 472 R C 2.090 178.388 176.300 -0.003 0.000 1.137 472 R CA 1.918 58.016 56.100 -0.004 0.000 0.951 472 R CB -1.068 29.224 30.300 -0.014 0.000 0.851 472 R HN 0.136 8.406 8.270 0.000 0.000 0.434 473 T N 0.433 114.977 114.554 -0.016 0.000 2.635 473 T HA -0.199 4.153 4.350 0.002 0.000 0.267 473 T C 1.742 176.421 174.700 -0.034 0.000 1.040 473 T CA 1.934 64.019 62.100 -0.025 0.000 1.156 473 T CB -0.604 68.245 68.868 -0.032 0.000 0.863 473 T HN 0.440 8.680 8.240 0.000 0.000 0.430 474 A N 0.677 123.472 122.820 -0.041 0.000 1.940 474 A HA -0.077 4.244 4.320 0.002 0.000 0.219 474 A C 2.298 179.871 177.584 -0.019 0.000 1.176 474 A CA 1.403 53.392 52.037 -0.080 0.000 0.631 474 A CB -0.827 18.120 19.000 -0.087 0.000 0.814 474 A HN 0.549 8.699 8.150 0.000 0.000 0.446 475 I N -0.666 119.953 120.570 0.082 0.000 2.252 475 I HA -0.252 3.919 4.170 0.002 0.000 0.245 475 I C 2.480 178.667 176.117 0.116 0.000 1.102 475 I CA 1.540 62.948 61.300 0.180 0.000 1.385 475 I CB -0.324 37.737 38.000 0.103 0.000 1.064 475 I HN 0.425 8.635 8.210 0.000 0.000 0.414 476 E N 0.645 120.868 120.200 0.039 0.000 2.097 476 E HA -0.284 4.067 4.350 0.002 0.000 0.196 476 E C 2.269 178.869 176.600 -0.000 0.000 1.000 476 E CA 1.473 57.880 56.400 0.012 0.000 0.804 476 E CB -0.213 29.483 29.700 -0.007 0.000 0.740 476 E HN 0.557 8.917 8.360 0.000 0.000 0.454 477 A N 0.591 123.390 122.820 -0.035 0.000 1.898 477 A HA -0.159 4.163 4.320 0.002 0.000 0.216 477 A C 1.867 179.411 177.584 -0.068 0.000 1.181 477 A CA 0.970 52.955 52.037 -0.086 0.000 0.620 477 A CB -0.695 18.209 19.000 -0.159 0.000 0.819 477 A HN 0.170 8.320 8.150 0.000 0.000 0.442 478 F N 1.193 121.096 119.950 -0.079 0.000 2.087 478 F HA -0.242 4.286 4.527 0.002 0.000 0.299 478 F C 2.283 178.011 175.800 -0.120 0.000 1.100 478 F CA 1.748 59.688 58.000 -0.099 0.000 1.226 478 F CB -0.615 38.337 39.000 -0.081 0.000 0.983 478 F HN 0.242 8.542 8.300 0.000 0.000 0.479 479 N N 0.422 119.190 118.700 0.113 0.000 2.104 479 N HA -0.194 4.548 4.740 0.002 0.000 0.190 479 N C 1.816 177.316 175.510 -0.017 0.000 1.024 479 N CA 1.695 54.757 53.050 0.020 0.000 0.853 479 N CB -0.556 37.935 38.487 0.006 0.000 1.008 479 N HN 0.576 8.956 8.380 0.000 0.000 0.424 480 E N -0.421 119.764 120.200 -0.026 0.000 2.107 480 E HA -0.043 4.308 4.350 0.002 0.000 0.191 480 E C 1.529 178.078 176.600 -0.085 0.000 0.982 480 E CA 1.244 57.620 56.400 -0.041 0.000 0.809 480 E CB -0.574 29.106 29.700 -0.033 0.000 0.756 480 E HN 0.069 8.429 8.360 0.000 0.000 0.459 481 T N 1.954 116.423 114.554 -0.143 0.000 2.622 481 T HA -0.159 4.192 4.350 0.002 0.000 0.266 481 T C 1.983 176.368 174.700 -0.524 0.000 1.047 481 T CA 1.540 63.438 62.100 -0.337 0.000 1.159 481 T CB -0.366 68.276 68.868 -0.376 0.000 0.863 481 T HN 0.109 8.349 8.240 0.000 0.000 0.422 482 I N 0.758 121.131 120.570 -0.329 0.000 2.185 482 I HA -0.278 3.893 4.170 0.002 0.000 0.246 482 I C 2.585 178.684 176.117 -0.030 0.000 1.088 482 I CA 1.512 62.709 61.300 -0.172 0.000 1.347 482 I CB -0.273 37.714 38.000 -0.021 0.000 1.041 482 I HN 0.206 8.416 8.210 0.000 0.000 0.415 483 K N 1.121 121.505 120.400 -0.026 0.000 2.000 483 K HA -0.235 4.086 4.320 0.002 0.000 0.218 483 K C 2.012 178.647 176.600 0.059 0.000 1.053 483 K CA 2.044 58.343 56.287 0.020 0.000 0.946 483 K CB -0.272 32.231 32.500 0.004 0.000 0.723 483 K HN 0.190 8.440 8.250 0.000 0.000 0.446 484 I N 0.183 120.781 120.570 0.048 0.000 2.113 484 I HA -0.362 3.810 4.170 0.002 0.000 0.242 484 I C 2.196 178.487 176.117 0.290 0.000 1.064 484 I CA 1.820 63.205 61.300 0.141 0.000 1.320 484 I CB -0.389 37.698 38.000 0.145 0.000 1.028 484 I HN 0.249 8.459 8.210 0.000 0.000 0.406 485 F N 0.496 120.466 119.950 0.033 0.000 2.134 485 F HA -0.213 4.316 4.527 0.002 0.000 0.299 485 F C 2.619 178.429 175.800 0.015 0.000 1.097 485 F CA 0.831 58.845 58.000 0.023 0.000 1.264 485 F CB -0.326 38.693 39.000 0.032 0.000 1.001 485 F HN 0.118 8.418 8.300 0.000 0.000 0.479 486 E N 0.391 120.731 120.200 0.234 0.000 2.077 486 E HA -0.198 4.153 4.350 0.002 0.000 0.193 486 E C 1.293 177.947 176.600 0.089 0.000 0.989 486 E CA 1.086 57.565 56.400 0.132 0.000 0.800 486 E CB -0.150 29.622 29.700 0.121 0.000 0.746 486 E HN 0.464 8.824 8.360 0.000 0.000 0.452 487 E N 0.105 120.359 120.200 0.090 0.000 2.416 487 E HA -0.063 4.288 4.350 0.002 0.000 0.189 487 E C 1.409 178.039 176.600 0.049 0.000 1.091 487 E CA -0.029 56.407 56.400 0.059 0.000 0.889 487 E CB 0.303 30.034 29.700 0.052 0.000 1.015 487 E HN 0.209 8.569 8.360 0.000 0.000 0.479 488 Q N -0.857 118.975 119.800 0.054 0.000 2.532 488 Q HA 0.049 4.390 4.340 0.002 0.000 0.247 488 Q C 1.998 177.995 176.000 -0.005 0.000 0.872 488 Q CA 0.596 56.412 55.803 0.021 0.000 0.963 488 Q CB 0.197 28.947 28.738 0.021 0.000 1.159 488 Q HN 0.288 8.558 8.270 0.000 0.000 0.598 489 G N 0.963 109.765 108.800 0.003 0.000 2.418 489 G HA2 -0.320 3.641 3.960 0.002 0.000 0.217 489 G HA3 -0.320 3.641 3.960 0.002 0.000 0.217 489 G C 1.275 176.170 174.900 -0.008 0.000 1.158 489 G CA 1.005 46.097 45.100 -0.013 0.000 0.771 489 G HN 0.319 8.609 8.290 0.000 0.000 0.545 490 Q N -0.356 119.447 119.800 0.007 0.000 2.364 490 Q HA 0.033 4.375 4.340 0.002 0.000 0.207 490 Q C 2.310 178.310 176.000 0.001 0.000 0.970 490 Q CA 1.429 57.236 55.803 0.007 0.000 0.888 490 Q CB -0.069 28.679 28.738 0.017 0.000 0.951 490 Q HN 0.413 8.683 8.270 0.000 0.000 0.469 491 T N -0.878 113.673 114.554 -0.004 0.000 3.051 491 T HA 0.017 4.368 4.350 0.002 0.000 0.255 491 T C 1.146 175.827 174.700 -0.032 0.000 1.085 491 T CA 0.403 62.496 62.100 -0.013 0.000 1.109 491 T CB 0.149 69.012 68.868 -0.009 0.000 0.921 491 T HN 0.274 8.514 8.240 0.000 0.000 0.488 492 Q N 0.127 119.904 119.800 -0.038 0.000 2.319 492 Q HA 0.064 4.405 4.340 0.002 0.000 0.202 492 Q C 0.866 176.835 176.000 -0.051 0.000 0.896 492 Q CA 0.447 56.215 55.803 -0.059 0.000 0.942 492 Q CB 0.487 29.185 28.738 -0.067 0.000 1.083 492 Q HN 0.182 8.452 8.270 0.000 0.000 0.510 493 E N -0.708 119.474 120.200 -0.030 0.000 2.562 493 E HA 0.068 4.419 4.350 0.002 0.000 0.214 493 E C 0.541 177.140 176.600 -0.002 0.000 0.979 493 E CA 0.104 56.493 56.400 -0.018 0.000 1.002 493 E CB 0.528 30.220 29.700 -0.014 0.000 1.048 493 E HN 0.118 8.478 8.360 0.000 0.000 0.488 494 K N 0.831 121.230 120.400 -0.002 0.000 2.400 494 K HA 0.039 4.360 4.320 0.002 0.000 0.194 494 K C 1.561 178.179 176.600 0.031 0.000 1.033 494 K CA 0.846 57.141 56.287 0.014 0.000 1.021 494 K CB 0.423 32.929 32.500 0.010 0.000 0.808 494 K HN 0.051 8.301 8.250 0.000 0.000 0.505 495 S N -1.837 113.870 115.700 0.011 0.000 2.549 495 S HA 0.046 4.517 4.470 0.002 0.000 0.225 495 S C 1.554 176.191 174.600 0.061 0.000 1.039 495 S CA -0.154 58.064 58.200 0.030 0.000 0.942 495 S CB 0.651 63.780 63.200 -0.117 0.000 0.881 495 S HN 0.025 8.335 8.310 0.000 0.000 0.503 496 S N 1.102 116.806 115.700 0.008 0.000 2.603 496 S HA 0.201 4.672 4.470 0.002 0.000 0.220 496 S C 1.658 176.290 174.600 0.052 0.000 0.967 496 S CA 0.275 58.481 58.200 0.009 0.000 0.920 496 S CB -0.258 62.919 63.200 -0.037 0.000 0.773 496 S HN 0.519 8.829 8.310 0.000 0.000 0.529 497 K N 0.907 121.348 120.400 0.069 0.000 2.128 497 K HA 0.107 4.428 4.320 0.002 0.000 0.202 497 K C 1.875 178.518 176.600 0.071 0.000 1.050 497 K CA 0.708 57.030 56.287 0.058 0.000 0.966 497 K CB -0.217 32.307 32.500 0.040 0.000 0.759 497 K HN 0.367 8.617 8.250 0.000 0.000 0.454 498 E N -0.443 119.826 120.200 0.115 0.000 2.274 498 E HA -0.122 4.229 4.350 0.002 0.000 0.194 498 E C 0.397 176.952 176.600 -0.075 0.000 0.996 498 E CA 0.718 57.144 56.400 0.043 0.000 0.840 498 E CB 0.209 29.953 29.700 0.073 0.000 0.772 498 E HN 0.357 8.717 8.360 0.000 0.000 0.491 499 Y N -0.501 119.788 120.300 -0.020 0.000 2.571 499 Y HA 0.206 4.757 4.550 0.002 0.000 0.275 499 Y C 1.042 176.921 175.900 -0.036 0.000 1.179 499 Y CA -0.159 57.919 58.100 -0.037 0.000 1.242 499 Y CB 0.631 39.026 38.460 -0.108 0.000 1.126 499 Y HN -0.053 8.227 8.280 0.000 0.000 0.524 500 L N -0.084 121.196 121.223 0.095 0.000 2.791 500 L HA 0.187 4.528 4.340 0.002 0.000 0.239 500 L C 0.811 177.726 176.870 0.076 0.000 1.203 500 L CA 0.483 55.379 54.840 0.094 0.000 1.002 500 L CB 0.221 42.318 42.059 0.063 0.000 1.295 500 L HN 0.276 8.506 8.230 0.000 0.000 0.504 501 E N -0.534 119.691 120.200 0.041 0.000 2.485 501 E HA 0.061 4.412 4.350 0.002 0.000 0.213 501 E C 1.832 178.438 176.600 0.010 0.000 0.923 501 E CA -0.118 56.284 56.400 0.003 0.000 1.054 501 E CB 0.723 30.393 29.700 -0.051 0.000 1.077 501 E HN 0.258 8.618 8.360 0.000 0.000 0.509 502 R N -0.240 120.297 120.500 0.061 0.000 2.156 502 R HA 0.134 4.475 4.340 0.002 0.000 0.207 502 R C 1.047 177.469 176.300 0.203 0.000 1.040 502 R CA 0.552 56.726 56.100 0.123 0.000 1.013 502 R CB 0.243 30.651 30.300 0.179 0.000 0.931 502 R HN 0.066 8.336 8.270 0.000 0.000 0.465 503 F N 0.132 120.082 119.950 0.000 0.000 2.727 503 F HA 0.233 4.761 4.527 0.002 0.000 0.302 503 F C 2.172 177.976 175.800 0.006 0.000 1.097 503 F CA -0.349 57.659 58.000 0.013 0.000 1.330 503 F CB 0.259 39.279 39.000 0.034 0.000 1.084 503 F HN -0.025 8.275 8.300 0.000 0.000 0.578 504 R N 1.273 121.858 120.500 0.140 0.000 2.097 504 R HA -0.115 4.226 4.340 0.002 0.000 0.236 504 R C 0.762 177.081 176.300 0.031 0.000 1.135 504 R CA 1.267 57.409 56.100 0.070 0.000 0.934 504 R CB -0.083 30.241 30.300 0.040 0.000 0.846 504 R HN 0.072 8.342 8.270 0.000 0.000 0.431 505 R N 1.401 121.901 120.500 -0.000 0.000 2.309 505 R HA 0.037 4.378 4.340 0.002 0.000 0.331 505 R C -0.091 176.176 176.300 -0.055 0.000 1.116 505 R CA 0.204 56.288 56.100 -0.027 0.000 0.970 505 R CB 0.875 31.152 30.300 -0.038 0.000 1.024 505 R HN 0.372 8.642 8.270 0.000 0.000 0.472 506 E N 0.755 120.934 120.200 -0.035 0.000 4.069 506 E HA 0.215 4.566 4.350 0.002 0.000 0.186 506 E C 0.012 176.596 176.600 -0.027 0.000 1.219 506 E CA -0.317 56.056 56.400 -0.045 0.000 0.751 506 E CB 0.337 30.020 29.700 -0.029 0.000 2.924 506 E HN 0.525 8.885 8.360 0.000 0.000 0.552 507 G N 2.264 111.057 108.800 -0.011 0.000 2.866 507 G HA2 0.300 4.262 3.960 0.002 0.000 0.318 507 G HA3 0.300 4.262 3.960 0.002 0.000 0.318 507 G C -0.225 174.680 174.900 0.009 0.000 1.336 507 G CA -0.418 44.685 45.100 0.004 0.000 1.067 507 G HN 0.033 8.323 8.290 0.000 0.000 0.515 508 N N 0.778 119.485 118.700 0.011 0.000 2.345 508 N HA -0.033 4.709 4.740 0.002 0.000 0.243 508 N C 0.341 175.868 175.510 0.029 0.000 1.246 508 N CA 0.666 53.727 53.050 0.019 0.000 0.863 508 N CB 1.480 39.985 38.487 0.029 0.000 1.096 508 N HN 0.545 8.925 8.380 0.000 0.000 0.446 509 E N 0.713 120.927 120.200 0.022 0.000 2.641 509 E HA 0.131 4.482 4.350 0.002 0.000 0.224 509 E C 0.159 176.771 176.600 0.020 0.000 0.951 509 E CA 0.188 56.601 56.400 0.021 0.000 1.102 509 E CB 0.459 30.168 29.700 0.014 0.000 1.091 509 E HN 0.437 8.797 8.360 0.000 0.000 0.507 510 K N -0.410 120.004 120.400 0.022 0.000 2.399 510 K HA 0.202 4.523 4.320 0.002 0.000 0.196 510 K C 1.199 177.818 176.600 0.030 0.000 1.103 510 K CA 0.185 56.484 56.287 0.021 0.000 0.986 510 K CB 0.784 33.293 32.500 0.016 0.000 0.952 510 K HN -0.083 8.167 8.250 0.000 0.000 0.541 511 E N 0.337 120.563 120.200 0.044 0.000 2.332 511 E HA 0.121 4.472 4.350 0.002 0.000 0.202 511 E C 1.634 178.290 176.600 0.094 0.000 0.877 511 E CA 0.303 56.744 56.400 0.069 0.000 0.979 511 E CB 0.426 30.177 29.700 0.084 0.000 0.969 511 E HN 0.139 8.499 8.360 0.000 0.000 0.495 512 M N 0.619 120.274 119.600 0.092 0.000 2.236 512 M HA -0.080 4.401 4.480 0.002 0.000 0.266 512 M C 1.553 177.891 176.300 0.063 0.000 1.070 512 M CA 1.035 56.400 55.300 0.107 0.000 1.137 512 M CB 0.340 33.001 32.600 0.102 0.000 1.378 512 M HN -0.154 8.136 8.290 0.000 0.000 0.426 513 Q N -0.173 119.653 119.800 0.043 0.000 2.500 513 Q HA -0.106 4.236 4.340 0.002 0.000 0.213 513 Q C 1.643 177.653 176.000 0.017 0.000 0.974 513 Q CA 0.906 56.724 55.803 0.025 0.000 0.918 513 Q CB -0.292 28.457 28.738 0.019 0.000 0.980 513 Q HN 0.557 8.827 8.270 0.000 0.000 0.505 514 R N 0.048 120.561 120.500 0.022 0.000 2.237 514 R HA 0.146 4.488 4.340 0.002 0.000 0.195 514 R C 1.587 177.884 176.300 -0.005 0.000 0.956 514 R CA 0.127 56.233 56.100 0.010 0.000 1.029 514 R CB 0.354 30.665 30.300 0.017 0.000 0.972 514 R HN 0.166 8.436 8.270 0.000 0.000 0.493 515 I N 0.537 121.103 120.570 -0.007 0.000 3.578 515 I HA -0.051 4.120 4.170 0.002 0.000 0.295 515 I C 1.212 177.302 176.117 -0.046 0.000 1.280 515 I CA 0.501 61.775 61.300 -0.043 0.000 1.347 515 I CB 0.335 38.284 38.000 -0.085 0.000 1.051 515 I HN 0.067 8.277 8.210 0.000 0.000 0.460 516 L N -0.210 120.998 121.223 -0.025 0.000 2.640 516 L HA 0.127 4.468 4.340 0.002 0.000 0.230 516 L C 1.909 178.764 176.870 -0.025 0.000 1.123 516 L CA 0.006 54.831 54.840 -0.025 0.000 0.900 516 L CB 0.267 42.318 42.059 -0.013 0.000 1.146 516 L HN 0.225 8.455 8.230 0.000 0.000 0.484 517 L N 1.259 122.468 121.223 -0.024 0.000 2.217 517 L HA -0.099 4.242 4.340 0.002 0.000 0.211 517 L C 2.255 179.105 176.870 -0.033 0.000 1.107 517 L CA 1.296 56.123 54.840 -0.023 0.000 0.783 517 L CB -0.323 41.726 42.059 -0.017 0.000 0.919 517 L HN 0.440 8.670 8.230 0.000 0.000 0.442 518 N N -2.453 116.222 118.700 -0.041 0.000 2.461 518 N HA -0.066 4.676 4.740 0.002 0.000 0.188 518 N C 1.563 177.038 175.510 -0.057 0.000 1.134 518 N CA 0.898 53.917 53.050 -0.052 0.000 0.878 518 N CB -0.219 38.233 38.487 -0.059 0.000 0.972 518 N HN 0.158 8.538 8.380 0.000 0.000 0.456 519 S N 0.518 116.189 115.700 -0.049 0.000 2.425 519 S HA -0.044 4.428 4.470 0.002 0.000 0.225 519 S C 1.590 176.164 174.600 -0.043 0.000 1.024 519 S CA 0.486 58.659 58.200 -0.046 0.000 0.951 519 S CB -0.110 63.068 63.200 -0.038 0.000 0.796 519 S HN 0.588 8.898 8.310 0.000 0.000 0.498 520 E N 0.619 120.797 120.200 -0.037 0.000 2.216 520 E HA -0.025 4.326 4.350 0.002 0.000 0.192 520 E C 2.126 178.702 176.600 -0.040 0.000 0.988 520 E CA 0.565 56.945 56.400 -0.034 0.000 0.834 520 E CB 0.000 29.685 29.700 -0.025 0.000 0.772 520 E HN 0.366 8.726 8.360 0.000 0.000 0.479 521 R N 0.014 120.486 120.500 -0.046 0.000 2.092 521 R HA -0.081 4.260 4.340 0.002 0.000 0.231 521 R C 2.480 178.738 176.300 -0.069 0.000 1.119 521 R CA 1.224 57.292 56.100 -0.053 0.000 0.970 521 R CB -0.240 30.025 30.300 -0.058 0.000 0.864 521 R HN 0.255 8.525 8.270 0.000 0.000 0.440 522 L N 0.889 122.067 121.223 -0.075 0.000 2.209 522 L HA -0.022 4.319 4.340 0.002 0.000 0.207 522 L C 2.132 178.959 176.870 -0.072 0.000 1.094 522 L CA 1.508 56.292 54.840 -0.093 0.000 0.790 522 L CB -0.024 41.981 42.059 -0.090 0.000 0.932 522 L HN -0.078 8.152 8.230 0.000 0.000 0.447 523 K N -1.001 119.364 120.400 -0.059 0.000 2.031 523 K HA -0.121 4.200 4.320 0.002 0.000 0.205 523 K C 2.246 178.811 176.600 -0.058 0.000 1.049 523 K CA 1.254 57.506 56.287 -0.059 0.000 0.939 523 K CB -0.146 32.325 32.500 -0.049 0.000 0.717 523 K HN 0.328 8.578 8.250 0.000 0.000 0.438 524 S N 0.628 116.302 115.700 -0.044 0.000 2.465 524 S HA -0.157 4.314 4.470 0.002 0.000 0.241 524 S C 1.819 176.407 174.600 -0.021 0.000 1.000 524 S CA 1.303 59.484 58.200 -0.032 0.000 0.964 524 S CB -0.058 63.127 63.200 -0.025 0.000 0.763 524 S HN 0.291 8.601 8.310 0.000 0.000 0.512 525 R N -0.538 119.948 120.500 -0.024 0.000 2.195 525 R HA 0.330 4.671 4.340 0.002 0.000 0.197 525 R C 2.066 178.418 176.300 0.087 0.000 0.990 525 R CA 0.542 56.650 56.100 0.013 0.000 1.048 525 R CB -0.185 30.082 30.300 -0.056 0.000 0.997 525 R HN 0.436 8.706 8.270 0.000 0.000 0.502 526 I N 1.121 121.709 120.570 0.029 0.000 2.202 526 I HA -0.166 4.006 4.170 0.002 0.000 0.242 526 I C 2.491 178.497 176.117 -0.183 0.000 1.091 526 I CA 1.314 62.603 61.300 -0.018 0.000 1.368 526 I CB -0.302 37.636 38.000 -0.104 0.000 1.058 526 I HN 0.260 8.470 8.210 0.000 0.000 0.410 527 A N 0.225 122.941 122.820 -0.173 0.000 1.903 527 A HA -0.302 4.019 4.320 0.002 0.000 0.219 527 A C 2.273 179.852 177.584 -0.010 0.000 1.191 527 A CA 2.109 54.072 52.037 -0.123 0.000 0.638 527 A CB -0.751 18.208 19.000 -0.070 0.000 0.823 527 A HN 0.464 8.614 8.150 0.000 0.000 0.451 528 E N -1.048 119.161 120.200 0.016 0.000 2.110 528 E HA -0.140 4.212 4.350 0.002 0.000 0.193 528 E C 1.911 178.546 176.600 0.059 0.000 0.988 528 E CA 1.096 57.521 56.400 0.041 0.000 0.804 528 E CB -0.157 29.573 29.700 0.050 0.000 0.745 528 E HN 0.733 9.093 8.360 0.000 0.000 0.458 529 I N 0.133 120.763 120.570 0.100 0.000 2.584 529 I HA -0.201 3.971 4.170 0.002 0.000 0.255 529 I C 2.056 178.167 176.117 -0.010 0.000 1.145 529 I CA 0.781 62.130 61.300 0.082 0.000 1.462 529 I CB -0.023 38.081 38.000 0.174 0.000 1.102 529 I HN 0.194 8.405 8.210 0.000 0.000 0.433 530 H N 0.303 119.312 119.070 -0.102 0.000 2.319 530 H HA -0.266 4.291 4.556 0.002 0.000 0.297 530 H C 1.982 177.216 175.328 -0.157 0.000 1.097 530 H CA 1.903 57.873 56.048 -0.130 0.000 1.285 530 H CB 0.065 29.788 29.762 -0.064 0.000 1.368 530 H HN 0.435 8.715 8.280 0.000 0.000 0.495 531 E N 0.527 120.740 120.200 0.022 0.000 2.058 531 E HA -0.153 4.199 4.350 0.002 0.000 0.194 531 E C 2.360 178.892 176.600 -0.114 0.000 0.997 531 E CA 1.377 57.757 56.400 -0.034 0.000 0.801 531 E CB 0.168 29.863 29.700 -0.007 0.000 0.746 531 E HN 0.264 8.624 8.360 0.000 0.000 0.450 532 S N 0.116 115.716 115.700 -0.166 0.000 2.368 532 S HA -0.150 4.321 4.470 0.002 0.000 0.224 532 S C 1.831 176.048 174.600 -0.637 0.000 1.029 532 S CA 1.108 59.145 58.200 -0.272 0.000 0.988 532 S CB -0.250 62.864 63.200 -0.144 0.000 0.838 532 S HN 0.274 8.584 8.310 0.000 0.000 0.462 533 R N 1.164 121.132 120.500 -0.887 0.000 2.083 533 R HA -0.119 4.223 4.340 0.002 0.000 0.237 533 R C 2.108 178.168 176.300 -0.401 0.000 1.137 533 R CA 1.979 57.537 56.100 -0.902 0.000 0.951 533 R CB -0.816 29.082 30.300 -0.670 0.000 0.851 533 R HN 0.257 8.527 8.270 0.000 0.000 0.434 534 T N 0.905 115.293 114.554 -0.277 0.000 2.788 534 T HA -0.097 4.254 4.350 0.002 0.000 0.268 534 T C 1.536 176.167 174.700 -0.115 0.000 1.044 534 T CA 1.658 63.661 62.100 -0.161 0.000 1.139 534 T CB -0.037 68.760 68.868 -0.118 0.000 0.867 534 T HN 0.379 8.619 8.240 0.000 0.000 0.454 535 K N 0.388 120.719 120.400 -0.114 0.000 2.057 535 K HA 0.016 4.337 4.320 0.002 0.000 0.206 535 K C 2.148 178.723 176.600 -0.043 0.000 1.050 535 K CA 0.714 56.963 56.287 -0.063 0.000 0.935 535 K CB -0.326 32.150 32.500 -0.040 0.000 0.715 535 K HN 0.134 8.384 8.250 0.000 0.000 0.439 536 L N 2.075 123.267 121.223 -0.051 0.000 1.989 536 L HA -0.204 4.138 4.340 0.002 0.000 0.211 536 L C 2.236 179.101 176.870 -0.007 0.000 1.071 536 L CA 1.964 56.815 54.840 0.018 0.000 0.749 536 L CB -0.598 41.542 42.059 0.136 0.000 0.890 536 L HN 0.113 8.343 8.230 0.000 0.000 0.431 537 E N -0.789 119.384 120.200 -0.044 0.000 2.110 537 E HA -0.284 4.067 4.350 0.002 0.000 0.193 537 E C 2.244 178.824 176.600 -0.034 0.000 0.988 537 E CA 1.587 57.963 56.400 -0.039 0.000 0.804 537 E CB -0.312 29.350 29.700 -0.063 0.000 0.745 537 E HN 0.663 9.023 8.360 0.000 0.000 0.458 538 Q N 0.379 120.155 119.800 -0.039 0.000 2.061 538 Q HA -0.286 4.055 4.340 0.002 0.000 0.204 538 Q C 2.210 178.198 176.000 -0.020 0.000 0.984 538 Q CA 2.006 57.792 55.803 -0.029 0.000 0.846 538 Q CB -0.230 28.490 28.738 -0.030 0.000 0.902 538 Q HN 0.455 8.725 8.270 0.000 0.000 0.421 539 E N 0.015 120.206 120.200 -0.016 0.000 2.058 539 E HA -0.232 4.119 4.350 0.002 0.000 0.194 539 E C 2.186 178.777 176.600 -0.014 0.000 0.997 539 E CA 1.236 57.630 56.400 -0.011 0.000 0.801 539 E CB -0.226 29.472 29.700 -0.003 0.000 0.746 539 E HN 0.411 8.771 8.360 0.000 0.000 0.450 540 L N 1.207 122.422 121.223 -0.012 0.000 2.013 540 L HA -0.218 4.123 4.340 0.002 0.000 0.212 540 L C 2.381 179.238 176.870 -0.022 0.000 1.073 540 L CA 1.884 56.714 54.840 -0.017 0.000 0.753 540 L CB -0.248 41.804 42.059 -0.012 0.000 0.890 540 L HN 0.013 8.243 8.230 0.000 0.000 0.432 541 R N -0.462 120.026 120.500 -0.020 0.000 2.092 541 R HA -0.041 4.300 4.340 0.002 0.000 0.231 541 R C 2.303 178.593 176.300 -0.017 0.000 1.119 541 R CA 1.113 57.202 56.100 -0.019 0.000 0.970 541 R CB -0.605 29.683 30.300 -0.018 0.000 0.864 541 R HN 0.578 8.848 8.270 0.000 0.000 0.440 542 A N 0.942 123.752 122.820 -0.017 0.000 1.898 542 A HA -0.236 4.086 4.320 0.002 0.000 0.216 542 A C 2.107 179.680 177.584 -0.018 0.000 1.181 542 A CA 1.293 53.321 52.037 -0.015 0.000 0.620 542 A CB -0.479 18.513 19.000 -0.014 0.000 0.819 542 A HN 0.339 8.489 8.150 0.000 0.000 0.442 543 Q N -0.496 119.289 119.800 -0.024 0.000 2.061 543 Q HA -0.160 4.182 4.340 0.002 0.000 0.204 543 Q C 2.202 178.177 176.000 -0.041 0.000 0.984 543 Q CA 1.878 57.660 55.803 -0.034 0.000 0.846 543 Q CB -0.403 28.310 28.738 -0.041 0.000 0.902 543 Q HN 0.600 8.870 8.270 0.000 0.000 0.421 544 A N -0.159 122.638 122.820 -0.038 0.000 1.948 544 A HA -0.234 4.087 4.320 0.002 0.000 0.220 544 A C 2.188 179.764 177.584 -0.013 0.000 1.177 544 A CA 2.006 54.022 52.037 -0.035 0.000 0.636 544 A CB -0.934 18.050 19.000 -0.026 0.000 0.815 544 A HN 0.448 8.598 8.150 0.000 0.000 0.449 545 S N -0.841 114.853 115.700 -0.009 0.000 2.395 545 S HA -0.118 4.353 4.470 0.002 0.000 0.225 545 S C 1.643 176.248 174.600 0.007 0.000 1.027 545 S CA 1.202 59.403 58.200 0.002 0.000 0.965 545 S CB -0.442 62.757 63.200 -0.001 0.000 0.812 545 S HN 0.563 8.873 8.310 0.000 0.000 0.482 546 D N 1.420 121.819 120.400 -0.002 0.000 2.149 546 D HA -0.079 4.563 4.640 0.002 0.000 0.198 546 D C 1.819 178.129 176.300 0.016 0.000 0.990 546 D CA 0.923 54.923 54.000 -0.000 0.000 0.839 546 D CB -0.531 40.261 40.800 -0.013 0.000 0.948 546 D HN 0.325 8.695 8.370 0.000 0.000 0.460 547 N N 0.405 119.110 118.700 0.009 0.000 2.216 547 N HA -0.069 4.672 4.740 0.002 0.000 0.183 547 N C 1.638 177.265 175.510 0.194 0.000 1.017 547 N CA 0.403 53.484 53.050 0.052 0.000 0.861 547 N CB -0.017 38.397 38.487 -0.122 0.000 0.986 547 N HN 0.017 8.397 8.380 0.000 0.000 0.428 548 R N 0.784 121.360 120.500 0.128 0.000 2.117 548 R HA -0.133 4.209 4.340 0.002 0.000 0.243 548 R C 1.054 177.394 176.300 0.067 0.000 1.143 548 R CA 1.193 57.357 56.100 0.107 0.000 0.968 548 R CB -0.002 30.334 30.300 0.060 0.000 0.863 548 R HN 0.252 8.522 8.270 0.000 0.000 0.444 549 E N 0.452 120.682 120.200 0.050 0.000 2.072 549 E HA -0.153 4.198 4.350 0.002 0.000 0.191 549 E C 2.068 178.683 176.600 0.025 0.000 0.985 549 E CA 0.983 57.400 56.400 0.028 0.000 0.801 549 E CB -0.291 29.419 29.700 0.018 0.000 0.750 549 E HN 0.418 8.778 8.360 0.000 0.000 0.452 550 I N 1.202 121.803 120.570 0.052 0.000 2.163 550 I HA -0.283 3.888 4.170 0.002 0.000 0.243 550 I C 2.241 178.341 176.117 -0.028 0.000 1.085 550 I CA 1.493 62.817 61.300 0.040 0.000 1.347 550 I CB -0.249 37.815 38.000 0.107 0.000 1.044 550 I HN 0.026 8.236 8.210 0.000 0.000 0.408 551 D N 0.910 121.284 120.400 -0.044 0.000 2.123 551 D HA -0.216 4.425 4.640 0.002 0.000 0.196 551 D C 2.173 178.417 176.300 -0.094 0.000 0.992 551 D CA 1.545 55.427 54.000 -0.197 0.000 0.833 551 D CB 0.063 40.736 40.800 -0.210 0.000 0.954 551 D HN 0.136 8.506 8.370 0.000 0.000 0.455 552 K N -0.389 119.990 120.400 -0.036 0.000 2.057 552 K HA -0.094 4.227 4.320 0.002 0.000 0.207 552 K C 2.389 178.981 176.600 -0.013 0.000 1.049 552 K CA 0.966 57.243 56.287 -0.016 0.000 0.931 552 K CB 0.018 32.517 32.500 -0.002 0.000 0.714 552 K HN 0.078 8.328 8.250 0.000 0.000 0.440 553 R N 0.246 120.735 120.500 -0.018 0.000 2.070 553 R HA -0.095 4.246 4.340 0.002 0.000 0.233 553 R C 2.379 178.672 176.300 -0.011 0.000 1.137 553 R CA 1.856 57.949 56.100 -0.013 0.000 0.945 553 R CB -0.289 30.001 30.300 -0.017 0.000 0.845 553 R HN 0.149 8.419 8.270 0.000 0.000 0.430 554 M N 0.587 120.153 119.600 -0.057 0.000 2.082 554 M HA -0.225 4.256 4.480 0.002 0.000 0.258 554 M C 1.784 178.144 176.300 0.099 0.000 1.071 554 M CA 1.769 57.044 55.300 -0.042 0.000 1.103 554 M CB -0.480 31.982 32.600 -0.230 0.000 1.307 554 M HN 0.059 8.349 8.290 0.000 0.000 0.409 555 N N -0.110 118.617 118.700 0.045 0.000 2.334 555 N HA -0.118 4.623 4.740 0.002 0.000 0.187 555 N C 1.504 177.047 175.510 0.054 0.000 1.016 555 N CA 1.361 54.445 53.050 0.057 0.000 0.879 555 N CB -0.231 38.266 38.487 0.016 0.000 0.965 555 N HN 0.255 8.635 8.380 0.000 0.000 0.438 556 S N -0.410 115.318 115.700 0.047 0.000 2.470 556 S HA 0.185 4.656 4.470 0.002 0.000 0.225 556 S C 1.677 176.309 174.600 0.053 0.000 1.006 556 S CA 0.180 58.404 58.200 0.039 0.000 0.934 556 S CB 0.220 63.436 63.200 0.027 0.000 0.778 556 S HN 0.277 8.587 8.310 0.000 0.000 0.517 557 L N 0.920 122.195 121.223 0.087 0.000 2.341 557 L HA 0.080 4.421 4.340 0.002 0.000 0.214 557 L C 2.185 179.102 176.870 0.079 0.000 1.115 557 L CA 0.674 55.574 54.840 0.101 0.000 0.820 557 L CB -0.318 41.846 42.059 0.174 0.000 0.944 557 L HN 0.202 8.432 8.230 0.000 0.000 0.452 558 K N 0.572 121.018 120.400 0.077 0.000 2.009 558 K HA -0.175 4.147 4.320 0.002 0.000 0.210 558 K C -0.369 176.240 176.600 0.015 0.000 1.049 558 K CA 1.589 57.890 56.287 0.025 0.000 0.929 558 K CB -1.179 31.338 32.500 0.028 0.000 0.714 558 K HN 0.256 8.506 8.250 0.000 0.000 0.440 559 P HA -0.138 4.282 4.420 0.000 0.000 0.217 559 P C 0.485 177.794 177.300 0.016 0.000 1.150 559 P CA 1.297 64.405 63.100 0.013 0.000 0.832 559 P CB 0.050 31.758 31.700 0.013 0.000 0.787 560 D N -1.040 119.376 120.400 0.026 0.000 2.149 560 D HA -0.042 4.599 4.640 0.002 0.000 0.201 560 D C 2.080 178.411 176.300 0.053 0.000 0.972 560 D CA 0.757 54.777 54.000 0.033 0.000 0.835 560 D CB -0.564 40.258 40.800 0.037 0.000 0.966 560 D HN 0.158 8.528 8.370 0.000 0.000 0.476 561 L N 0.394 121.649 121.223 0.054 0.000 1.994 561 L HA -0.155 4.186 4.340 0.002 0.000 0.208 561 L C 2.601 179.545 176.870 0.124 0.000 1.071 561 L CA 0.954 55.854 54.840 0.101 0.000 0.745 561 L CB -0.290 41.776 42.059 0.010 0.000 0.892 561 L HN 0.050 8.280 8.230 0.000 0.000 0.431 562 M N -0.680 118.945 119.600 0.042 0.000 2.080 562 M HA -0.322 4.160 4.480 0.002 0.000 0.260 562 M C 2.375 178.665 176.300 -0.017 0.000 1.068 562 M CA 1.963 57.266 55.300 0.006 0.000 1.109 562 M CB -0.195 32.400 32.600 -0.009 0.000 1.342 562 M HN 0.253 8.543 8.290 0.000 0.000 0.405 563 Q N 0.172 119.964 119.800 -0.014 0.000 2.050 563 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 563 Q C 2.038 177.988 176.000 -0.082 0.000 0.980 563 Q CA 1.778 57.554 55.803 -0.044 0.000 0.840 563 Q CB -0.174 28.543 28.738 -0.035 0.000 0.898 563 Q HN 0.624 8.894 8.270 0.000 0.000 0.424 564 L N 0.073 121.272 121.223 -0.039 0.000 2.017 564 L HA -0.200 4.141 4.340 0.002 0.000 0.208 564 L C 2.854 179.641 176.870 -0.139 0.000 1.073 564 L CA 1.294 56.105 54.840 -0.048 0.000 0.745 564 L CB -0.392 41.751 42.059 0.141 0.000 0.894 564 L HN 0.239 8.469 8.230 0.000 0.000 0.432 565 R N 0.425 120.808 120.500 -0.196 0.000 2.083 565 R HA -0.251 4.090 4.340 0.002 0.000 0.237 565 R C 2.374 178.526 176.300 -0.246 0.000 1.137 565 R CA 2.089 57.916 56.100 -0.456 0.000 0.951 565 R CB -0.142 29.899 30.300 -0.431 0.000 0.851 565 R HN 0.242 8.512 8.270 0.000 0.000 0.434 566 K N 0.274 120.579 120.400 -0.157 0.000 2.002 566 K HA -0.132 4.189 4.320 0.002 0.000 0.209 566 K C 2.027 178.565 176.600 -0.103 0.000 1.048 566 K CA 1.545 57.767 56.287 -0.108 0.000 0.930 566 K CB -0.072 32.380 32.500 -0.080 0.000 0.714 566 K HN 0.119 8.369 8.250 0.000 0.000 0.438 567 I N 1.570 122.047 120.570 -0.154 0.000 2.315 567 I HA -0.215 3.957 4.170 0.002 0.000 0.248 567 I C 2.640 178.693 176.117 -0.107 0.000 1.117 567 I CA 1.122 62.312 61.300 -0.184 0.000 1.404 567 I CB -1.126 36.602 38.000 -0.453 0.000 1.071 567 I HN 0.371 8.581 8.210 0.000 0.000 0.419 568 R N 1.307 121.718 120.500 -0.149 0.000 2.081 568 R HA -0.195 4.146 4.340 0.002 0.000 0.235 568 R C 1.605 177.931 176.300 0.044 0.000 1.131 568 R CA 1.750 57.842 56.100 -0.013 0.000 0.960 568 R CB -0.260 30.025 30.300 -0.026 0.000 0.856 568 R HN 0.303 8.573 8.270 0.000 0.000 0.436 569 D N 0.580 120.967 120.400 -0.021 0.000 2.144 569 D HA -0.133 4.509 4.640 0.002 0.000 0.200 569 D C 2.045 178.370 176.300 0.042 0.000 0.978 569 D CA 1.055 55.053 54.000 -0.003 0.000 0.833 569 D CB -0.126 40.649 40.800 -0.043 0.000 0.961 569 D HN 0.394 8.764 8.370 0.000 0.000 0.470 570 Q N -0.826 119.003 119.800 0.049 0.000 2.119 570 Q HA -0.144 4.197 4.340 0.002 0.000 0.201 570 Q C 1.915 177.934 176.000 0.031 0.000 0.972 570 Q CA 0.912 56.735 55.803 0.033 0.000 0.847 570 Q CB -0.143 28.588 28.738 -0.012 0.000 0.903 570 Q HN 0.439 8.709 8.270 0.000 0.000 0.433 571 Y N 0.702 121.007 120.300 0.008 0.000 2.163 571 Y HA -0.232 4.320 4.550 0.003 0.000 0.288 571 Y C 2.220 178.171 175.900 0.084 0.000 1.136 571 Y CA 1.150 59.258 58.100 0.014 0.000 1.147 571 Y CB -0.144 38.309 38.460 -0.012 0.000 0.987 571 Y HN 0.118 8.398 8.280 0.000 0.000 0.509 572 L N -0.729 120.614 121.223 0.199 0.000 1.989 572 L HA -0.253 4.088 4.340 0.002 0.000 0.211 572 L C 2.140 179.093 176.870 0.139 0.000 1.071 572 L CA 1.366 56.296 54.840 0.150 0.000 0.749 572 L CB -0.502 41.612 42.059 0.091 0.000 0.890 572 L HN 0.055 8.285 8.230 0.000 0.000 0.431 573 V N -1.195 118.783 119.914 0.106 0.000 2.490 573 V HA -0.323 3.799 4.120 0.002 0.000 0.250 573 V C 1.951 178.108 176.094 0.105 0.000 1.061 573 V CA 2.194 64.541 62.300 0.078 0.000 1.064 573 V CB -0.801 31.048 31.823 0.044 0.000 0.670 573 V HN 0.760 8.950 8.190 0.000 0.000 0.461 574 W N 0.224 121.475 121.300 -0.082 0.000 2.388 574 W HA -0.110 4.551 4.660 0.002 0.000 0.294 574 W C 2.067 178.550 176.519 -0.061 0.000 1.212 574 W CA 1.184 58.464 57.345 -0.109 0.000 1.271 574 W CB -0.039 29.289 29.460 -0.220 0.000 1.126 574 W HN 0.154 8.334 8.180 0.000 0.000 0.535 575 L N 0.028 121.493 121.223 0.402 0.000 2.005 575 L HA -0.231 4.110 4.340 0.002 0.000 0.207 575 L C 2.569 179.515 176.870 0.127 0.000 1.072 575 L CA 1.887 56.909 54.840 0.305 0.000 0.744 575 L CB -1.491 40.756 42.059 0.313 0.000 0.895 575 L HN -0.115 8.115 8.230 0.000 0.000 0.433 576 T N -0.804 113.813 114.554 0.105 0.000 2.620 576 T HA -0.272 4.079 4.350 0.002 0.000 0.267 576 T C 1.862 176.537 174.700 -0.042 0.000 1.044 576 T CA 1.459 63.583 62.100 0.040 0.000 1.161 576 T CB -0.281 68.607 68.868 0.034 0.000 0.862 576 T HN 0.301 8.541 8.240 0.000 0.000 0.438 577 Q N 0.575 120.314 119.800 -0.102 0.000 2.297 577 Q HA -0.027 4.314 4.340 0.002 0.000 0.208 577 Q C 1.764 177.607 176.000 -0.261 0.000 0.981 577 Q CA 0.983 56.675 55.803 -0.185 0.000 0.876 577 Q CB -0.113 28.487 28.738 -0.231 0.000 0.921 577 Q HN 0.404 8.674 8.270 0.000 0.000 0.446 578 K N -1.019 119.194 120.400 -0.311 0.000 2.372 578 K HA 0.217 4.539 4.320 0.002 0.000 0.200 578 K C 0.825 177.352 176.600 -0.122 0.000 1.022 578 K CA 0.511 56.606 56.287 -0.320 0.000 1.125 578 K CB 1.035 33.224 32.500 -0.517 0.000 0.855 578 K HN 0.287 8.537 8.250 0.000 0.000 0.524 579 G N 0.664 109.427 108.800 -0.061 0.000 2.168 579 G HA2 -0.207 3.755 3.960 0.002 0.000 0.197 579 G HA3 -0.207 3.755 3.960 0.002 0.000 0.197 579 G C 0.191 175.114 174.900 0.039 0.000 0.997 579 G CA -0.101 44.992 45.100 -0.012 0.000 0.658 579 G HN 0.418 8.708 8.290 0.000 0.000 0.513 580 A N 0.591 123.466 122.820 0.092 0.000 2.450 580 A HA 0.732 5.053 4.320 0.002 0.000 0.255 580 A C 0.821 178.455 177.584 0.083 0.000 1.096 580 A CA 0.160 52.284 52.037 0.146 0.000 0.778 580 A CB 0.274 19.480 19.000 0.343 0.000 1.031 580 A HN 0.514 8.664 8.150 0.000 0.000 0.494 581 R N 0.971 121.496 120.500 0.040 0.000 2.543 581 R HA 0.188 4.530 4.340 0.002 0.000 0.268 581 R C 1.249 177.558 176.300 0.015 0.000 1.067 581 R CA -0.372 55.736 56.100 0.014 0.000 1.142 581 R CB 0.539 30.832 30.300 -0.011 0.000 1.110 581 R HN 0.973 9.243 8.270 0.000 0.000 0.549 582 Q N 1.628 121.434 119.800 0.010 0.000 2.152 582 Q HA -0.266 4.075 4.340 0.002 0.000 0.206 582 Q C 1.719 177.711 176.000 -0.013 0.000 0.985 582 Q CA 1.869 57.678 55.803 0.010 0.000 0.863 582 Q CB 0.116 28.857 28.738 0.006 0.000 0.904 582 Q HN 0.456 8.726 8.270 0.000 0.000 0.422 583 K N -0.056 120.322 120.400 -0.037 0.000 2.057 583 K HA -0.211 4.110 4.320 0.002 0.000 0.207 583 K C 2.058 178.584 176.600 -0.123 0.000 1.049 583 K CA 1.452 57.701 56.287 -0.064 0.000 0.931 583 K CB 0.013 32.476 32.500 -0.063 0.000 0.714 583 K HN -0.083 8.167 8.250 0.000 0.000 0.440 584 K N 1.296 121.594 120.400 -0.169 0.000 2.057 584 K HA -0.017 4.305 4.320 0.002 0.000 0.206 584 K C 1.815 178.212 176.600 -0.338 0.000 1.050 584 K CA 1.183 57.243 56.287 -0.379 0.000 0.935 584 K CB -0.350 31.908 32.500 -0.403 0.000 0.715 584 K HN 0.193 8.443 8.250 0.000 0.000 0.439 585 I N 1.158 121.723 120.570 -0.008 0.000 2.118 585 I HA -0.371 3.800 4.170 0.002 0.000 0.241 585 I C 1.628 177.814 176.117 0.115 0.000 1.070 585 I CA 1.421 62.845 61.300 0.205 0.000 1.327 585 I CB -0.361 37.747 38.000 0.180 0.000 1.034 585 I HN 0.242 8.452 8.210 0.000 0.000 0.405 586 N N 0.435 119.146 118.700 0.018 0.000 2.205 586 N HA -0.220 4.522 4.740 0.002 0.000 0.186 586 N C 1.721 177.227 175.510 -0.007 0.000 1.015 586 N CA 1.253 54.304 53.050 0.002 0.000 0.862 586 N CB -0.261 38.219 38.487 -0.012 0.000 0.986 586 N HN 0.469 8.849 8.380 0.000 0.000 0.429 587 E N -0.799 119.351 120.200 -0.083 0.000 2.072 587 E HA -0.107 4.244 4.350 0.002 0.000 0.190 587 E C 1.525 178.117 176.600 -0.014 0.000 0.982 587 E CA 0.442 56.774 56.400 -0.113 0.000 0.803 587 E CB -0.015 29.521 29.700 -0.274 0.000 0.755 587 E HN 0.424 8.784 8.360 0.000 0.000 0.453 588 W N 0.310 121.620 121.300 0.016 0.000 2.374 588 W HA -0.114 4.547 4.660 0.001 0.000 0.288 588 W C 1.821 178.349 176.519 0.015 0.000 1.218 588 W CA 0.477 57.833 57.345 0.019 0.000 1.245 588 W CB -0.515 28.961 29.460 0.026 0.000 1.126 588 W HN 0.173 8.353 8.180 0.000 0.000 0.545 589 L N 0.293 121.636 121.223 0.199 0.000 2.376 589 L HA 0.080 4.421 4.340 0.002 0.000 0.219 589 L C 2.106 179.091 176.870 0.192 0.000 1.133 589 L CA 1.777 56.644 54.840 0.045 0.000 0.816 589 L CB -1.289 40.680 42.059 -0.150 0.000 0.933 589 L HN 0.208 8.438 8.230 0.000 0.000 0.449 590 G N -0.045 108.843 108.800 0.147 0.000 2.143 590 G HA2 -0.283 3.678 3.960 0.002 0.000 0.248 590 G HA3 -0.283 3.678 3.960 0.002 0.000 0.248 590 G C 0.447 175.411 174.900 0.106 0.000 0.991 590 G CA 0.687 45.862 45.100 0.126 0.000 0.689 590 G HN 0.485 8.775 8.290 0.000 0.000 0.522 591 I N 0.000 120.621 120.570 0.085 0.000 2.984 591 I HA 0.000 4.171 4.170 0.002 0.000 0.288 591 I CA 0.000 61.339 61.300 0.065 0.000 1.566 591 I CB 0.000 38.049 38.000 0.081 0.000 1.214 591 I HN 0.000 8.210 8.210 0.000 0.000 0.494