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 1z8s_1_A DATA FIRST_RESID 452 DATA SEQUENCE MAKKLLPAFQ NAERLLLAHM MRSRDVALVV QERIGGRFNI EEHRALAAYI DATA SEQUENCE YAFYEEGHEA DPGALISRIP GELQPLASEL SLLLIADDVS EQELEDYIRH DATA SEQUENCE VLNRPKWLML KVKEQEKTEA ERRKDFLTAA RIAKEMIEMK KMLSSS 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 452 M HA 0.000 4.438 4.480 -0.070 0.000 0.227 452 M C 0.000 176.259 176.300 -0.068 0.000 1.140 452 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 452 M CB 0.000 32.545 32.600 -0.092 0.000 1.302 453 A N 2.124 124.911 122.820 -0.056 0.000 1.877 453 A HA -0.143 4.146 4.320 -0.052 0.000 0.216 453 A C 0.267 177.822 177.584 -0.050 0.000 1.186 453 A CA 1.766 53.773 52.037 -0.050 0.000 0.620 453 A CB -0.135 18.840 19.000 -0.041 0.000 0.822 453 A HN 0.015 8.133 8.150 -0.052 0.000 0.443 454 K N -2.499 117.871 120.400 -0.050 0.000 3.095 454 K HA 0.071 4.364 4.320 -0.046 0.000 0.220 454 K C -0.733 175.831 176.600 -0.060 0.000 1.216 454 K CA -0.406 55.852 56.287 -0.049 0.000 1.167 454 K CB -0.797 31.678 32.500 -0.042 0.000 1.199 454 K HN -0.391 7.829 8.250 -0.050 0.000 0.458 455 K N 1.010 121.367 120.400 -0.072 0.000 2.814 455 K HA 0.125 4.392 4.320 -0.089 0.000 0.205 455 K C -0.585 175.953 176.600 -0.103 0.000 1.093 455 K CA 0.086 56.318 56.287 -0.092 0.000 1.035 455 K CB 0.461 32.898 32.500 -0.104 0.000 1.220 455 K HN -0.410 7.720 8.250 -0.069 0.079 0.576 456 L N 1.812 122.980 121.223 -0.091 0.000 1.925 456 L HA -0.232 4.060 4.340 -0.080 0.000 0.215 456 L C 0.413 177.207 176.870 -0.127 0.000 1.082 456 L CA 2.106 56.893 54.840 -0.089 0.000 0.764 456 L CB 0.504 42.525 42.059 -0.064 0.000 0.887 456 L HN 0.240 8.422 8.230 -0.080 0.000 0.432 457 L N -8.649 112.491 121.223 -0.137 0.000 2.409 457 L HA 0.422 4.597 4.340 -0.274 0.000 0.262 457 L C -2.081 174.673 176.870 -0.194 0.000 1.346 457 L CA -1.531 53.190 54.840 -0.198 0.000 0.848 457 L CB -1.535 40.432 42.059 -0.153 0.000 1.006 457 L HN -0.552 7.612 8.230 -0.111 0.000 0.505 458 P HA -0.096 4.237 4.420 -0.145 0.000 0.216 458 P C -0.456 176.661 177.300 -0.306 0.000 1.153 458 P CA 0.793 63.768 63.100 -0.207 0.000 0.844 458 P CB 0.553 32.135 31.700 -0.197 0.000 0.787 459 A N -3.429 119.103 122.820 -0.479 0.000 2.586 459 A HA 0.090 3.839 4.320 -0.951 0.000 0.296 459 A C -1.186 175.889 177.584 -0.849 0.000 1.040 459 A CA -0.155 51.331 52.037 -0.918 0.000 0.701 459 A CB 1.033 19.384 19.000 -1.081 0.000 1.277 459 A HN -0.740 7.143 8.150 -0.445 0.000 0.413 460 F N 2.048 121.418 119.950 -0.966 0.000 2.954 460 F HA 0.135 4.507 4.527 -0.258 0.000 0.300 460 F C 0.209 175.958 175.800 -0.085 0.000 1.206 460 F CA -2.146 55.673 58.000 -0.302 0.000 1.345 460 F CB -0.793 38.232 39.000 0.041 0.000 1.206 460 F HN 0.475 7.945 8.300 -1.383 0.000 0.537 461 Q N 1.918 121.666 119.800 -0.087 0.000 2.308 461 Q HA -0.478 4.096 4.340 0.389 0.000 0.209 461 Q C 1.246 177.388 176.000 0.236 0.000 0.985 461 Q CA 3.797 59.681 55.803 0.135 0.000 0.881 461 Q CB -0.201 28.474 28.738 -0.104 0.000 0.917 461 Q HN -0.500 7.448 8.270 -0.379 0.095 0.443 462 N N -0.615 118.204 118.700 0.198 0.000 2.084 462 N HA -0.299 4.530 4.740 0.148 0.000 0.190 462 N C 1.400 177.032 175.510 0.204 0.000 1.030 462 N CA 3.608 56.772 53.050 0.190 0.000 0.849 462 N CB -0.351 38.240 38.487 0.174 0.000 1.012 462 N HN 0.110 8.539 8.380 0.154 0.043 0.423 463 A N -0.633 122.360 122.820 0.288 0.000 1.930 463 A HA -0.178 4.255 4.320 0.188 0.000 0.217 463 A C 2.206 179.870 177.584 0.133 0.000 1.175 463 A CA 2.830 55.000 52.037 0.221 0.000 0.627 463 A CB -0.806 18.325 19.000 0.217 0.000 0.815 463 A HN -0.381 8.024 8.150 0.425 0.000 0.443 464 E N -1.477 118.880 120.200 0.261 0.000 2.110 464 E HA -0.357 4.072 4.350 0.133 0.000 0.193 464 E C 2.601 179.254 176.600 0.088 0.000 0.988 464 E CA 3.522 60.051 56.400 0.216 0.000 0.804 464 E CB 0.122 30.069 29.700 0.412 0.000 0.745 464 E HN -0.323 8.199 8.360 0.386 0.070 0.458 465 R N -1.397 119.168 120.500 0.107 0.000 2.073 465 R HA -0.200 4.035 4.340 -0.175 0.000 0.229 465 R C 2.630 178.849 176.300 -0.135 0.000 1.120 465 R CA 3.073 59.150 56.100 -0.038 0.000 0.967 465 R CB -0.473 29.871 30.300 0.073 0.000 0.862 465 R HN -0.169 8.110 8.270 0.198 0.109 0.436 466 L N -2.284 118.818 121.223 -0.201 0.000 2.156 466 L HA -0.090 4.101 4.340 -0.248 0.000 0.208 466 L C 1.950 178.417 176.870 -0.671 0.000 1.095 466 L CA 2.371 56.974 54.840 -0.395 0.000 0.770 466 L CB -0.597 41.198 42.059 -0.441 0.000 0.914 466 L HN -0.657 7.496 8.230 -0.129 0.000 0.439 467 L N 0.002 120.801 121.223 -0.707 0.000 2.013 467 L HA -0.318 3.477 4.340 -0.908 0.000 0.212 467 L C 2.119 178.950 176.870 -0.064 0.000 1.073 467 L CA 2.663 57.209 54.840 -0.491 0.000 0.753 467 L CB -1.380 40.620 42.059 -0.097 0.000 0.890 467 L HN 0.567 8.380 8.230 -0.482 0.128 0.432 468 L N -2.191 118.988 121.223 -0.073 0.000 2.043 468 L HA -0.349 4.009 4.340 0.029 0.000 0.212 468 L C 1.952 178.821 176.870 -0.001 0.000 1.075 468 L CA 3.224 58.051 54.840 -0.022 0.000 0.752 468 L CB -1.432 40.569 42.059 -0.097 0.000 0.891 468 L HN -0.277 7.881 8.230 -0.124 -0.003 0.432 469 A N -1.038 121.749 122.820 -0.056 0.000 1.908 469 A HA -0.264 4.250 4.320 -0.029 -0.210 0.218 469 A C 0.950 178.566 177.584 0.054 0.000 1.181 469 A CA 2.795 54.815 52.037 -0.028 0.000 0.627 469 A CB -0.488 18.469 19.000 -0.071 0.000 0.818 469 A HN -0.486 7.473 8.150 -0.129 0.113 0.445 470 H N -2.323 116.708 119.070 -0.063 0.000 2.372 470 H HA -0.098 4.471 4.556 0.022 0.000 0.301 470 H C 2.250 177.595 175.328 0.029 0.000 1.065 470 H CA 2.210 58.270 56.048 0.019 0.000 1.364 470 H CB 0.530 30.363 29.762 0.118 0.000 1.406 470 H HN -0.584 7.698 8.280 0.152 0.089 0.521 471 M N -1.508 118.035 119.600 -0.095 0.000 2.254 471 M HA -0.100 4.122 4.480 -0.429 0.000 0.265 471 M C 1.567 177.825 176.300 -0.070 0.000 1.066 471 M CA 2.626 57.808 55.300 -0.197 0.000 1.123 471 M CB -0.029 32.583 32.600 0.018 0.000 1.388 471 M HN -0.444 8.097 8.290 0.418 0.000 0.425 472 M N -3.621 115.962 119.600 -0.028 0.000 2.629 472 M HA -0.318 4.131 4.480 -0.052 0.000 0.257 472 M C 0.548 176.825 176.300 -0.038 0.000 1.071 472 M CA 1.878 57.155 55.300 -0.038 0.000 1.077 472 M CB -0.207 32.374 32.600 -0.033 0.000 1.423 472 M HN 0.171 8.339 8.290 0.005 0.125 0.508 473 R N -3.447 117.028 120.500 -0.042 0.000 2.051 473 R HA 0.018 4.347 4.340 -0.018 0.000 0.218 473 R C -0.038 176.248 176.300 -0.024 0.000 1.188 473 R CA 0.629 56.711 56.100 -0.030 0.000 0.992 473 R CB 1.448 31.732 30.300 -0.027 0.000 0.883 473 R HN -0.544 7.481 8.270 -0.063 0.207 0.444 474 S N -4.203 111.471 115.700 -0.044 0.000 2.570 474 S HA 0.463 4.937 4.470 0.007 0.000 0.286 474 S C 0.567 175.158 174.600 -0.014 0.000 1.099 474 S CA -2.124 56.063 58.200 -0.020 0.000 0.913 474 S CB 3.209 66.392 63.200 -0.029 0.000 1.085 474 S HN -0.678 7.580 8.310 -0.086 0.000 0.480 475 R N 0.937 121.449 120.500 0.021 0.000 2.120 475 R HA -0.384 4.023 4.340 0.111 0.000 0.234 475 R C 1.553 177.795 176.300 -0.097 0.000 1.123 475 R CA 3.133 59.240 56.100 0.012 0.000 0.975 475 R CB -0.780 29.531 30.300 0.019 0.000 0.866 475 R HN 0.612 8.901 8.270 0.032 0.000 0.446 476 D N -2.056 118.297 120.400 -0.078 0.000 2.097 476 D HA -0.156 4.418 4.640 -0.111 0.000 0.195 476 D C 1.966 178.213 176.300 -0.088 0.000 0.989 476 D CA 3.122 57.071 54.000 -0.086 0.000 0.827 476 D CB -0.484 40.283 40.800 -0.055 0.000 0.966 476 D HN -0.217 8.097 8.370 -0.050 0.026 0.456 477 V N -0.313 119.529 119.914 -0.119 0.000 2.407 477 V HA -0.439 3.566 4.120 -0.190 0.000 0.248 477 V C 1.677 177.669 176.094 -0.170 0.000 1.055 477 V CA 3.397 65.551 62.300 -0.244 0.000 1.049 477 V CB -0.644 30.904 31.823 -0.458 0.000 0.662 477 V HN -0.441 7.605 8.190 -0.105 0.080 0.455 478 A N -1.232 121.559 122.820 -0.049 0.000 1.986 478 A HA -0.250 4.156 4.320 0.144 0.000 0.220 478 A C 1.709 179.405 177.584 0.186 0.000 1.171 478 A CA 3.244 55.370 52.037 0.148 0.000 0.640 478 A CB -0.885 18.333 19.000 0.363 0.000 0.811 478 A HN 0.135 8.141 8.150 -0.056 0.111 0.451 479 L N -4.061 117.166 121.223 0.007 0.000 2.109 479 L HA -0.173 4.207 4.340 0.066 0.000 0.207 479 L C 1.473 178.387 176.870 0.073 0.000 1.086 479 L CA 3.346 58.193 54.840 0.011 0.000 0.760 479 L CB -0.776 41.234 42.059 -0.080 0.000 0.910 479 L HN -0.514 7.523 8.230 -0.069 0.152 0.437 480 V N -0.347 119.614 119.914 0.079 0.000 2.295 480 V HA -0.458 3.720 4.120 0.097 0.000 0.246 480 V C 2.260 178.469 176.094 0.191 0.000 1.049 480 V CA 3.769 66.159 62.300 0.149 0.000 1.024 480 V CB -0.878 31.112 31.823 0.278 0.000 0.648 480 V HN -0.802 7.279 8.190 0.033 0.128 0.447 481 V N 0.229 120.297 119.914 0.257 0.000 2.261 481 V HA -0.597 3.658 4.120 0.225 0.000 0.246 481 V C 1.436 177.587 176.094 0.095 0.000 1.047 481 V CA 4.309 66.741 62.300 0.221 0.000 1.015 481 V CB -0.246 31.720 31.823 0.237 0.000 0.642 481 V HN -0.130 8.203 8.190 0.239 0.000 0.446 482 Q N -1.343 118.520 119.800 0.105 0.000 2.046 482 Q HA -0.375 3.932 4.340 -0.054 0.000 0.200 482 Q C 2.376 178.386 176.000 0.017 0.000 0.975 482 Q CA 3.283 59.105 55.803 0.033 0.000 0.836 482 Q CB -0.112 28.704 28.738 0.131 0.000 0.896 482 Q HN -0.483 7.888 8.270 0.170 0.000 0.428 483 E N -2.622 117.612 120.200 0.056 0.000 2.051 483 E HA -0.176 4.187 4.350 0.023 0.000 0.189 483 E C 2.212 178.815 176.600 0.006 0.000 0.979 483 E CA 1.558 57.976 56.400 0.031 0.000 0.803 483 E CB 0.285 30.009 29.700 0.039 0.000 0.761 483 E HN 0.230 8.526 8.360 0.089 0.118 0.451 484 R N -2.870 117.640 120.500 0.017 0.000 2.313 484 R HA -0.097 4.225 4.340 -0.029 0.000 0.199 484 R C 0.291 176.571 176.300 -0.032 0.000 0.958 484 R CA 1.476 57.569 56.100 -0.011 0.000 1.047 484 R CB 0.724 31.024 30.300 0.002 0.000 0.955 484 R HN -0.013 8.164 8.270 0.046 0.120 0.481 485 I N -7.718 112.839 120.570 -0.023 0.000 4.147 485 I HA 0.216 4.352 4.170 -0.057 0.000 0.278 485 I C -1.083 174.991 176.117 -0.072 0.000 1.133 485 I CA 0.199 61.472 61.300 -0.045 0.000 1.317 485 I CB 2.233 40.219 38.000 -0.023 0.000 1.688 485 I HN -0.801 7.338 8.210 -0.007 0.067 0.432 486 G N 1.932 110.686 108.800 -0.077 0.000 2.441 486 G HA2 -0.464 3.380 3.960 -0.153 0.000 0.298 486 G HA3 -0.464 3.457 3.960 -0.112 -0.028 0.298 486 G C -0.611 174.195 174.900 -0.157 0.000 0.949 486 G CA 1.093 46.118 45.100 -0.125 0.000 1.072 486 G HN 0.172 8.250 8.290 -0.046 0.184 0.512 487 G N -0.954 107.725 108.800 -0.200 0.000 2.537 487 G HA2 0.295 4.114 3.960 -0.235 0.000 0.297 487 G HA3 0.295 4.011 3.960 -0.407 0.000 0.297 487 G C -2.461 172.225 174.900 -0.357 0.000 1.310 487 G CA -1.083 43.834 45.100 -0.304 0.000 1.027 487 G HN -0.162 8.018 8.290 -0.180 0.002 0.505 488 R N -2.555 117.651 120.500 -0.489 0.000 3.270 488 R HA 0.095 4.239 4.340 -0.326 0.000 0.299 488 R C -1.990 174.168 176.300 -0.237 0.000 1.188 488 R CA -0.662 55.238 56.100 -0.334 0.000 1.090 488 R CB -0.873 29.323 30.300 -0.173 0.000 1.329 488 R HN -0.083 7.803 8.270 -0.641 0.000 0.381 489 F N 3.566 123.514 119.950 -0.004 0.000 2.362 489 F HA 0.209 4.731 4.527 -0.008 0.000 0.340 489 F C -0.183 175.601 175.800 -0.027 0.000 1.088 489 F CA -2.452 55.541 58.000 -0.012 0.000 1.096 489 F CB 1.618 40.611 39.000 -0.011 0.000 1.486 489 F HN -0.300 7.845 8.300 -0.259 0.000 0.500 490 N N 0.640 119.458 118.700 0.196 0.000 2.843 490 N HA 0.066 4.841 4.740 0.059 0.000 0.284 490 N C -1.189 174.342 175.510 0.035 0.000 1.274 490 N CA 0.228 53.321 53.050 0.071 0.000 1.045 490 N CB -0.777 37.727 38.487 0.028 0.000 1.370 490 N HN 0.319 8.828 8.380 0.216 0.000 0.525 491 I N 0.589 121.192 120.570 0.054 0.000 2.439 491 I HA 0.218 4.380 4.170 -0.012 0.000 0.283 491 I C -0.428 175.706 176.117 0.028 0.000 1.023 491 I CA -0.740 60.570 61.300 0.016 0.000 1.100 491 I CB 2.216 40.197 38.000 -0.032 0.000 1.238 491 I HN -0.662 7.507 8.210 0.093 0.097 0.445 492 E N 6.609 126.816 120.200 0.012 0.000 2.106 492 E HA -0.378 3.961 4.350 -0.018 0.000 0.192 492 E C 1.832 178.424 176.600 -0.014 0.000 0.984 492 E CA 3.923 60.320 56.400 -0.005 0.000 0.806 492 E CB -0.181 29.517 29.700 -0.003 0.000 0.750 492 E HN 0.709 9.073 8.360 0.006 0.000 0.458 493 E N -2.308 117.913 120.200 0.036 0.000 2.028 493 E HA -0.299 4.042 4.350 -0.015 0.000 0.190 493 E C 1.671 178.299 176.600 0.046 0.000 0.984 493 E CA 3.480 59.908 56.400 0.046 0.000 0.800 493 E CB -0.440 29.331 29.700 0.120 0.000 0.758 493 E HN 0.221 8.613 8.360 0.052 0.000 0.448 494 H N -1.920 117.124 119.070 -0.043 0.000 2.319 494 H HA -0.295 4.243 4.556 -0.031 0.000 0.299 494 H C 1.774 177.047 175.328 -0.091 0.000 1.092 494 H CA 2.884 58.912 56.048 -0.034 0.000 1.302 494 H CB 0.096 29.878 29.762 0.034 0.000 1.373 494 H HN -0.068 8.421 8.280 0.347 0.000 0.497 495 R N -0.638 119.886 120.500 0.041 0.000 2.120 495 R HA -0.338 3.956 4.340 -0.077 0.000 0.234 495 R C 1.704 177.890 176.300 -0.189 0.000 1.123 495 R CA 3.224 59.281 56.100 -0.071 0.000 0.975 495 R CB -0.201 30.065 30.300 -0.057 0.000 0.866 495 R HN 0.021 8.243 8.270 0.091 0.102 0.446 496 A N -0.720 121.937 122.820 -0.272 0.000 1.972 496 A HA -0.210 3.819 4.320 -0.485 0.000 0.219 496 A C 2.189 179.164 177.584 -1.015 0.000 1.169 496 A CA 2.834 54.509 52.037 -0.604 0.000 0.635 496 A CB -0.891 17.746 19.000 -0.606 0.000 0.810 496 A HN -0.189 7.734 8.150 -0.175 0.122 0.446 497 L N -0.894 120.000 121.223 -0.548 0.000 2.007 497 L HA -0.246 4.042 4.340 -0.087 0.000 0.205 497 L C 1.825 178.616 176.870 -0.131 0.000 1.073 497 L CA 2.557 57.252 54.840 -0.242 0.000 0.744 497 L CB -1.130 40.878 42.059 -0.086 0.000 0.898 497 L HN -0.425 7.457 8.230 -0.338 0.144 0.435 498 A N -1.597 121.147 122.820 -0.126 0.000 1.940 498 A HA -0.317 3.983 4.320 -0.033 0.000 0.219 498 A C 2.166 179.691 177.584 -0.099 0.000 1.176 498 A CA 2.842 54.827 52.037 -0.086 0.000 0.631 498 A CB -0.636 18.300 19.000 -0.107 0.000 0.814 498 A HN -0.422 7.646 8.150 -0.137 0.000 0.446 499 A N -2.153 120.576 122.820 -0.153 0.000 1.929 499 A HA -0.142 4.144 4.320 -0.057 0.000 0.216 499 A C 1.620 179.199 177.584 -0.008 0.000 1.176 499 A CA 2.525 54.503 52.037 -0.098 0.000 0.628 499 A CB -0.706 18.211 19.000 -0.139 0.000 0.816 499 A HN 0.366 8.185 8.150 -0.216 0.201 0.444 500 Y N -0.706 119.551 120.300 -0.072 0.000 2.053 500 Y HA -0.460 4.083 4.550 -0.012 0.000 0.277 500 Y C 2.089 177.898 175.900 -0.151 0.000 1.159 500 Y CA 2.168 60.196 58.100 -0.121 0.000 1.125 500 Y CB -0.865 37.424 38.460 -0.285 0.000 0.969 500 Y HN -0.011 7.894 8.280 -0.253 0.223 0.492 501 I N -3.147 117.407 120.570 -0.026 0.000 2.091 501 I HA -0.636 3.509 4.170 -0.042 0.000 0.239 501 I C 1.393 176.970 176.117 -0.900 0.000 1.061 501 I CA 4.253 65.451 61.300 -0.171 0.000 1.317 501 I CB -1.095 36.949 38.000 0.073 0.000 1.031 501 I HN -0.551 7.673 8.210 0.024 0.000 0.401 502 Y N 0.399 120.194 120.300 -0.841 0.000 2.062 502 Y HA -0.623 3.139 4.550 -1.312 0.000 0.276 502 Y C 1.687 177.200 175.900 -0.645 0.000 1.189 502 Y CA 3.115 60.691 58.100 -0.873 0.000 1.130 502 Y CB -0.455 37.837 38.460 -0.279 0.000 0.959 502 Y HN -0.937 7.244 8.280 -0.166 0.000 0.499 503 A N -2.317 120.385 122.820 -0.196 0.000 1.897 503 A HA -0.258 3.966 4.320 -0.159 0.000 0.215 503 A C 2.142 179.708 177.584 -0.029 0.000 1.181 503 A CA 2.539 54.528 52.037 -0.081 0.000 0.620 503 A CB -0.710 18.339 19.000 0.083 0.000 0.821 503 A HN -0.370 7.758 8.150 -0.038 -0.002 0.443 504 F N -0.810 119.032 119.950 -0.181 0.000 2.250 504 F HA -0.441 4.075 4.527 -0.018 0.000 0.301 504 F C 1.678 177.509 175.800 0.052 0.000 1.077 504 F CA 3.383 61.355 58.000 -0.047 0.000 1.348 504 F CB -0.647 38.354 39.000 0.002 0.000 1.040 504 F HN 0.421 8.701 8.300 0.259 0.176 0.509 505 Y N -3.381 116.953 120.300 0.056 0.000 2.128 505 Y HA -0.335 4.155 4.550 -0.101 0.000 0.284 505 Y C 1.884 177.568 175.900 -0.360 0.000 1.154 505 Y CA 0.804 58.813 58.100 -0.151 0.000 1.149 505 Y CB -1.189 37.158 38.460 -0.187 0.000 0.976 505 Y HN -0.122 7.963 8.280 -0.263 0.036 0.505 506 E N -2.447 117.697 120.200 -0.093 0.000 2.152 506 E HA -0.198 4.042 4.350 -0.183 0.000 0.192 506 E C 1.668 178.250 176.600 -0.030 0.000 0.983 506 E CA 1.758 58.088 56.400 -0.115 0.000 0.818 506 E CB -0.123 29.519 29.700 -0.097 0.000 0.758 506 E HN -0.486 7.832 8.360 -0.070 0.000 0.467 507 E N -1.317 118.844 120.200 -0.066 0.000 1.999 507 E HA -0.192 4.092 4.350 -0.109 0.000 0.194 507 E C 1.551 178.150 176.600 -0.002 0.000 0.995 507 E CA 2.320 58.644 56.400 -0.126 0.000 0.825 507 E CB 0.456 29.906 29.700 -0.416 0.000 0.777 507 E HN -0.590 7.595 8.360 -0.081 0.126 0.459 508 G N -6.679 102.154 108.800 0.055 0.000 3.443 508 G HA2 0.250 4.288 3.960 0.130 0.000 0.252 508 G HA3 0.250 4.239 3.960 0.048 0.000 0.252 508 G C -0.317 174.790 174.900 0.344 0.000 1.015 508 G CA -0.498 44.692 45.100 0.151 0.000 0.891 508 G HN -0.235 8.054 8.290 -0.003 0.000 0.510 509 H N -2.830 116.296 119.070 0.094 0.000 2.969 509 H HA -0.398 4.332 4.556 0.166 -0.074 0.269 509 H C -2.124 173.279 175.328 0.125 0.000 1.230 509 H CA 1.035 57.149 56.048 0.110 0.000 1.123 509 H CB -1.659 28.122 29.762 0.032 0.000 1.289 509 H HN -0.148 8.231 8.280 0.283 0.071 0.364 510 E N -2.969 117.419 120.200 0.314 0.000 2.522 510 E HA 0.100 4.579 4.350 0.214 0.000 0.315 510 E C -1.939 174.882 176.600 0.368 0.000 0.917 510 E CA -0.155 56.401 56.400 0.260 0.000 0.796 510 E CB 3.266 33.066 29.700 0.166 0.000 1.323 510 E HN -0.943 7.606 8.360 0.354 0.023 0.397 511 A N 6.688 129.676 122.820 0.279 0.000 3.051 511 A HA -0.135 4.239 4.320 0.091 0.000 0.275 511 A C -0.774 176.826 177.584 0.025 0.000 1.900 511 A CA -0.224 51.873 52.037 0.099 0.000 1.496 511 A CB -1.541 17.453 19.000 -0.010 0.000 1.013 511 A HN 0.525 8.815 8.150 0.233 0.000 0.611 512 D N 4.356 124.889 120.400 0.220 0.000 2.479 512 D HA -0.040 4.658 4.640 0.097 0.000 0.257 512 D C 0.164 176.459 176.300 -0.008 0.000 1.230 512 D CA -0.350 53.738 54.000 0.148 0.000 0.912 512 D CB 0.712 41.666 40.800 0.258 0.000 1.130 512 D HN -0.253 8.408 8.370 0.552 0.040 0.515 513 P HA -0.199 4.144 4.420 -0.128 0.000 0.213 513 P C 1.568 178.828 177.300 -0.067 0.000 1.170 513 P CA 2.576 65.630 63.100 -0.077 0.000 0.902 513 P CB 0.202 31.877 31.700 -0.041 0.000 0.789 514 G N -1.885 106.901 108.800 -0.023 0.000 2.450 514 G HA2 -0.286 3.660 3.960 -0.023 0.000 0.220 514 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 514 G C 0.388 175.283 174.900 -0.008 0.000 1.130 514 G CA 1.605 46.697 45.100 -0.014 0.000 0.760 514 G HN 0.290 8.575 8.290 -0.008 0.000 0.557 515 A N 0.330 123.168 122.820 0.030 0.000 1.850 515 A HA -0.178 4.177 4.320 0.059 0.000 0.212 515 A C 1.052 178.661 177.584 0.042 0.000 1.208 515 A CA 2.019 54.114 52.037 0.095 0.000 0.609 515 A CB 0.029 19.170 19.000 0.234 0.000 0.860 515 A HN -0.350 7.716 8.150 0.046 0.111 0.448 516 L N -3.906 117.225 121.223 -0.153 0.000 2.131 516 L HA -0.032 3.976 4.340 -0.552 0.000 0.206 516 L C 2.027 178.511 176.870 -0.643 0.000 1.087 516 L CA 3.004 57.422 54.840 -0.702 0.000 0.767 516 L CB 0.170 41.310 42.059 -1.530 0.000 0.917 516 L HN 0.171 8.206 8.230 -0.132 0.115 0.441 517 I N -2.374 117.995 120.570 -0.334 0.000 2.423 517 I HA -0.389 3.693 4.170 -0.147 0.000 0.254 517 I C 0.852 176.900 176.117 -0.115 0.000 1.151 517 I CA 0.465 61.660 61.300 -0.175 0.000 1.421 517 I CB -1.387 36.557 38.000 -0.093 0.000 1.079 517 I HN 0.364 8.297 8.210 -0.270 0.115 0.431 518 S N -3.370 112.262 115.700 -0.115 0.000 2.577 518 S HA 0.155 4.609 4.470 -0.026 0.000 0.239 518 S C -0.451 174.118 174.600 -0.052 0.000 1.236 518 S CA -0.023 58.146 58.200 -0.052 0.000 1.233 518 S CB -0.499 62.684 63.200 -0.027 0.000 0.908 518 S HN -0.379 7.823 8.310 -0.133 0.028 0.493 519 R N -0.315 120.129 120.500 -0.093 0.000 2.517 519 R HA 0.152 4.499 4.340 0.012 0.000 0.265 519 R C -0.087 176.315 176.300 0.169 0.000 0.921 519 R CA -0.567 55.517 56.100 -0.028 0.000 1.054 519 R CB 1.755 31.915 30.300 -0.234 0.000 1.340 519 R HN -0.449 7.654 8.270 -0.137 0.084 0.551 520 I N -1.815 118.887 120.570 0.221 0.000 3.156 520 I HA 0.266 4.612 4.170 0.294 0.000 0.306 520 I C -0.748 175.442 176.117 0.120 0.000 1.048 520 I CA -3.146 58.297 61.300 0.238 0.000 1.207 520 I CB -2.014 36.115 38.000 0.215 0.000 1.456 520 I HN -0.670 7.622 8.210 0.137 0.000 0.616 521 P HA -0.056 4.398 4.420 0.057 0.000 0.210 521 P C -0.442 176.888 177.300 0.050 0.000 1.192 521 P CA 1.369 64.505 63.100 0.061 0.000 0.913 521 P CB 0.425 32.154 31.700 0.048 0.000 0.774 522 G N -6.176 102.653 108.800 0.048 0.000 3.079 522 G HA2 0.119 4.102 3.960 0.038 0.000 0.157 522 G HA3 0.119 4.099 3.960 0.033 0.000 0.157 522 G C -0.045 174.879 174.900 0.041 0.000 1.447 522 G CA 0.376 45.500 45.100 0.039 0.000 0.753 522 G HN -0.253 8.069 8.290 0.053 0.000 0.989 523 E N 0.101 120.330 120.200 0.047 0.000 2.086 523 E HA 0.029 4.406 4.350 0.044 0.000 0.190 523 E C 1.529 178.166 176.600 0.061 0.000 0.975 523 E CA 1.347 57.779 56.400 0.053 0.000 0.813 523 E CB 0.194 29.930 29.700 0.060 0.000 0.768 523 E HN 0.028 8.417 8.360 0.049 0.000 0.457 524 L N -0.688 120.576 121.223 0.068 0.000 2.376 524 L HA -0.205 4.158 4.340 0.039 0.000 0.219 524 L C 1.493 178.393 176.870 0.049 0.000 1.133 524 L CA 2.566 57.440 54.840 0.057 0.000 0.816 524 L CB -0.600 41.501 42.059 0.071 0.000 0.933 524 L HN 0.037 8.309 8.230 0.072 0.000 0.449 525 Q N 0.005 119.835 119.800 0.050 0.000 1.975 525 Q HA -0.137 4.224 4.340 0.036 0.000 0.205 525 Q C 0.660 176.672 176.000 0.019 0.000 0.990 525 Q CA 4.766 60.590 55.803 0.035 0.000 0.845 525 Q CB -2.318 26.440 28.738 0.032 0.000 0.913 525 Q HN 0.530 8.686 8.270 0.055 0.147 0.420 526 P HA -0.088 4.337 4.420 0.009 0.000 0.216 526 P C 1.663 178.968 177.300 0.009 0.000 1.153 526 P CA 2.533 65.641 63.100 0.014 0.000 0.848 526 P CB -0.184 31.526 31.700 0.018 0.000 0.787 527 L N -1.550 119.681 121.223 0.013 0.000 1.976 527 L HA -0.394 3.949 4.340 0.005 0.000 0.209 527 L C 1.618 178.471 176.870 -0.028 0.000 1.071 527 L CA 3.522 58.362 54.840 -0.001 0.000 0.746 527 L CB -0.255 41.810 42.059 0.009 0.000 0.890 527 L HN -0.539 7.705 8.230 0.023 0.000 0.432 528 A N -2.051 120.752 122.820 -0.029 0.000 1.908 528 A HA -0.447 3.835 4.320 -0.063 0.000 0.218 528 A C 1.954 179.521 177.584 -0.028 0.000 1.181 528 A CA 3.437 55.453 52.037 -0.034 0.000 0.627 528 A CB -0.844 18.157 19.000 0.001 0.000 0.818 528 A HN 0.487 8.489 8.150 -0.012 0.141 0.445 529 S N -2.062 113.628 115.700 -0.017 0.000 2.365 529 S HA -0.459 3.998 4.470 -0.022 0.000 0.225 529 S C 2.133 176.723 174.600 -0.015 0.000 1.039 529 S CA 3.469 61.659 58.200 -0.016 0.000 1.033 529 S CB -0.291 62.904 63.200 -0.009 0.000 0.887 529 S HN -0.286 8.019 8.310 -0.009 0.000 0.447 530 E N 2.211 122.404 120.200 -0.013 0.000 2.107 530 E HA -0.164 4.182 4.350 -0.008 0.000 0.191 530 E C 2.993 179.582 176.600 -0.018 0.000 0.982 530 E CA 2.055 58.449 56.400 -0.011 0.000 0.809 530 E CB -0.235 29.462 29.700 -0.005 0.000 0.756 530 E HN -0.642 7.711 8.360 -0.011 0.000 0.459 531 L N -0.299 120.906 121.223 -0.031 0.000 2.362 531 L HA -0.220 4.095 4.340 -0.042 0.000 0.219 531 L C 1.639 178.485 176.870 -0.039 0.000 1.134 531 L CA 2.207 57.020 54.840 -0.046 0.000 0.807 531 L CB -0.364 41.648 42.059 -0.078 0.000 0.927 531 L HN 0.560 8.577 8.230 -0.032 0.194 0.447 532 S N -0.854 114.827 115.700 -0.030 0.000 2.423 532 S HA -0.332 4.120 4.470 -0.029 0.000 0.238 532 S C 0.454 175.046 174.600 -0.014 0.000 1.028 532 S CA 3.257 61.442 58.200 -0.024 0.000 1.000 532 S CB 0.253 63.440 63.200 -0.022 0.000 0.797 532 S HN -0.034 8.102 8.310 -0.029 0.157 0.487 533 L N -2.579 118.637 121.223 -0.012 0.000 2.805 533 L HA 0.197 4.537 4.340 0.001 0.000 0.332 533 L C 0.369 177.238 176.870 -0.002 0.000 1.276 533 L CA 0.024 54.863 54.840 -0.002 0.000 0.727 533 L CB 0.243 42.306 42.059 0.006 0.000 1.088 533 L HN -0.897 7.279 8.230 -0.015 0.044 0.542 534 L N -1.382 119.834 121.223 -0.011 0.000 2.093 534 L HA -0.026 4.299 4.340 -0.002 0.014 0.208 534 L C -0.067 176.803 176.870 -0.000 0.000 1.085 534 L CA 2.848 57.684 54.840 -0.007 0.000 0.755 534 L CB 0.417 42.468 42.059 -0.012 0.000 0.904 534 L HN -0.628 7.481 8.230 -0.021 0.108 0.435 535 L N -8.135 113.085 121.223 -0.005 0.000 2.669 535 L HA 0.412 4.762 4.340 0.017 0.000 0.273 535 L C -1.751 175.129 176.870 0.017 0.000 1.441 535 L CA -0.785 54.059 54.840 0.008 0.000 0.745 535 L CB 0.045 42.109 42.059 0.008 0.000 1.044 535 L HN -0.640 7.578 8.230 -0.019 0.000 0.523 536 I N -2.094 118.492 120.570 0.027 0.000 2.947 536 I HA 0.250 4.463 4.170 0.072 0.000 0.301 536 I C -2.060 174.087 176.117 0.050 0.000 1.453 536 I CA -1.313 60.019 61.300 0.054 0.000 0.984 536 I CB 3.269 41.308 38.000 0.064 0.000 1.333 536 I HN -0.658 7.565 8.210 0.021 0.000 0.475 537 A N 4.355 127.212 122.820 0.061 0.000 2.282 537 A HA 0.361 4.703 4.320 0.036 0.000 0.324 537 A C 0.114 177.726 177.584 0.048 0.000 1.119 537 A CA -1.185 50.879 52.037 0.046 0.000 0.880 537 A CB 1.950 20.975 19.000 0.042 0.000 1.294 537 A HN 0.053 8.250 8.150 0.079 0.000 0.493 538 D N -0.970 119.451 120.400 0.034 0.000 2.228 538 D HA -0.265 4.391 4.640 0.027 0.000 0.203 538 D C 0.586 176.907 176.300 0.034 0.000 0.988 538 D CA 2.960 56.977 54.000 0.029 0.000 0.864 538 D CB -0.097 40.715 40.800 0.020 0.000 0.928 538 D HN 0.383 8.770 8.370 0.029 0.000 0.469 539 D N -2.869 117.555 120.400 0.040 0.000 2.328 539 D HA -0.005 4.657 4.640 0.036 0.000 0.221 539 D C -0.202 176.139 176.300 0.069 0.000 1.072 539 D CA -0.456 53.569 54.000 0.043 0.000 0.850 539 D CB -0.054 40.766 40.800 0.033 0.000 0.922 539 D HN -0.442 7.914 8.370 0.039 0.038 0.516 540 V N -3.528 116.442 119.914 0.094 0.000 1.571 540 V HA -0.518 3.751 4.120 0.182 -0.039 0.066 540 V C -2.042 174.141 176.094 0.148 0.000 1.481 540 V CA 1.082 63.479 62.300 0.162 0.000 2.255 540 V CB -0.634 31.326 31.823 0.228 0.000 1.591 540 V HN 0.139 8.156 8.190 0.079 0.220 0.919 541 S N -2.931 112.823 115.700 0.090 0.000 3.516 541 S HA -0.355 4.143 4.470 0.047 0.000 0.562 541 S C -0.099 174.524 174.600 0.038 0.000 0.655 541 S CA 0.711 58.951 58.200 0.067 0.000 1.400 541 S CB -0.222 63.031 63.200 0.089 0.000 0.946 541 S HN -0.157 8.080 8.310 0.073 0.117 0.871 542 E N 5.858 126.064 120.200 0.010 0.000 2.065 542 E HA -0.565 3.765 4.350 -0.033 0.000 0.201 542 E C 1.482 178.038 176.600 -0.074 0.000 1.016 542 E CA 4.392 60.774 56.400 -0.029 0.000 0.818 542 E CB 0.145 29.831 29.700 -0.022 0.000 0.749 542 E HN 0.571 8.942 8.360 0.017 0.000 0.453 543 Q N -3.268 116.502 119.800 -0.050 0.000 2.112 543 Q HA -0.294 3.995 4.340 -0.084 0.000 0.206 543 Q C 2.090 178.027 176.000 -0.105 0.000 0.987 543 Q CA 3.406 59.169 55.803 -0.068 0.000 0.858 543 Q CB -0.536 28.184 28.738 -0.030 0.000 0.905 543 Q HN 0.493 8.748 8.270 -0.025 0.000 0.420 544 E N -1.636 118.530 120.200 -0.056 0.000 2.107 544 E HA -0.239 4.107 4.350 -0.007 0.000 0.191 544 E C 2.145 178.499 176.600 -0.410 0.000 0.982 544 E CA 2.143 58.530 56.400 -0.021 0.000 0.809 544 E CB -0.754 29.057 29.700 0.185 0.000 0.756 544 E HN -0.258 8.007 8.360 -0.012 0.088 0.459 545 L N 0.511 121.487 121.223 -0.412 0.000 1.990 545 L HA -0.384 3.131 4.340 -1.375 0.000 0.213 545 L C 1.430 177.744 176.870 -0.927 0.000 1.072 545 L CA 3.493 57.850 54.840 -0.804 0.000 0.755 545 L CB -0.269 41.636 42.059 -0.256 0.000 0.889 545 L HN 0.544 8.488 8.230 -0.157 0.192 0.432 546 E N -3.659 116.233 120.200 -0.513 0.000 2.274 546 E HA -0.344 3.768 4.350 -0.397 0.000 0.194 546 E C 2.178 178.499 176.600 -0.465 0.000 0.996 546 E CA 2.657 58.810 56.400 -0.412 0.000 0.840 546 E CB -0.660 28.885 29.700 -0.257 0.000 0.772 546 E HN -0.122 8.018 8.360 -0.367 0.000 0.491 547 D N 1.169 121.280 120.400 -0.481 0.000 2.085 547 D HA -0.210 4.154 4.640 -0.459 0.000 0.199 547 D C 2.310 178.307 176.300 -0.506 0.000 0.981 547 D CA 4.172 57.911 54.000 -0.436 0.000 0.834 547 D CB 0.364 41.034 40.800 -0.215 0.000 0.992 547 D HN -0.548 7.397 8.370 -0.471 0.143 0.457 548 Y N -2.744 117.429 120.300 -0.212 0.000 2.243 548 Y HA 0.038 4.563 4.550 -0.041 0.000 0.293 548 Y C 2.000 177.789 175.900 -0.185 0.000 1.124 548 Y CA 1.026 59.047 58.100 -0.131 0.000 1.159 548 Y CB -0.747 37.683 38.460 -0.049 0.000 1.008 548 Y HN -0.148 7.747 8.280 -0.641 0.000 0.527 549 I N 0.317 120.694 120.570 -0.321 0.000 2.151 549 I HA -0.622 3.563 4.170 0.024 0.000 0.243 549 I C 2.173 178.176 176.117 -0.190 0.000 1.080 549 I CA 4.032 65.229 61.300 -0.172 0.000 1.339 549 I CB -0.555 37.276 38.000 -0.282 0.000 1.039 549 I HN -0.464 7.129 8.210 -1.029 0.000 0.409 550 R N -2.860 117.456 120.500 -0.306 0.000 2.105 550 R HA -0.401 3.805 4.340 -0.225 0.000 0.239 550 R C 2.534 178.668 176.300 -0.277 0.000 1.135 550 R CA 2.620 58.544 56.100 -0.293 0.000 0.967 550 R CB -0.627 29.456 30.300 -0.361 0.000 0.861 550 R HN -0.655 7.378 8.270 -0.396 0.000 0.442 551 H N -0.971 117.848 119.070 -0.419 0.000 2.389 551 H HA -0.224 3.758 4.556 -0.956 0.000 0.299 551 H C 2.430 177.431 175.328 -0.544 0.000 1.081 551 H CA 2.456 57.935 56.048 -0.949 0.000 1.345 551 H CB 0.120 28.994 29.762 -1.481 0.000 1.393 551 H HN -0.644 7.255 8.280 -0.449 0.112 0.520 552 V N -1.403 118.489 119.914 -0.037 0.000 2.594 552 V HA -0.353 4.047 4.120 0.466 0.000 0.253 552 V C 1.344 177.543 176.094 0.176 0.000 1.069 552 V CA 2.721 65.135 62.300 0.191 0.000 1.082 552 V CB -0.611 31.267 31.823 0.092 0.000 0.680 552 V HN 0.248 8.200 8.190 -0.060 0.202 0.469 553 L N -1.688 119.569 121.223 0.056 0.000 1.971 553 L HA -0.334 4.014 4.340 0.013 0.000 0.215 553 L C 0.387 177.344 176.870 0.145 0.000 1.072 553 L CA 2.831 57.699 54.840 0.046 0.000 0.758 553 L CB 0.318 42.364 42.059 -0.023 0.000 0.889 553 L HN -0.478 7.605 8.230 -0.019 0.136 0.433 554 N N -4.769 114.062 118.700 0.218 0.000 2.686 554 N HA -0.395 4.525 4.740 0.300 0.000 0.249 554 N C -0.939 174.672 175.510 0.168 0.000 1.082 554 N CA 1.142 54.358 53.050 0.276 0.000 0.725 554 N CB -0.601 38.123 38.487 0.394 0.000 1.009 554 N HN -0.160 8.332 8.380 0.187 0.000 0.545 555 R N -3.204 117.361 120.500 0.108 0.000 2.960 555 R HA 0.475 4.863 4.340 0.080 0.000 0.249 555 R C -2.009 174.326 176.300 0.058 0.000 1.192 555 R CA -3.179 52.964 56.100 0.072 0.000 1.035 555 R CB 1.695 32.022 30.300 0.044 0.000 1.234 555 R HN -0.392 7.895 8.270 0.091 0.037 0.493 556 P HA 0.021 4.634 4.420 0.076 -0.147 0.235 556 P C -1.581 175.754 177.300 0.059 0.000 1.720 556 P CA -0.051 63.088 63.100 0.065 0.000 1.003 556 P CB -1.283 30.455 31.700 0.063 0.000 1.968 557 K N 0.815 121.229 120.400 0.022 0.000 2.507 557 K HA 0.299 4.575 4.320 -0.073 0.000 0.253 557 K C 0.745 177.296 176.600 -0.082 0.000 0.969 557 K CA -1.887 54.350 56.287 -0.085 0.000 0.908 557 K CB 1.262 33.662 32.500 -0.167 0.000 1.127 557 K HN 0.297 8.496 8.250 0.032 0.070 0.437 558 W N 6.011 127.316 121.300 0.008 0.000 2.364 558 W HA -0.317 4.351 4.660 0.013 0.000 0.281 558 W C 0.096 176.613 176.519 -0.004 0.000 1.219 558 W CA 1.754 59.102 57.345 0.006 0.000 1.220 558 W CB -1.433 28.029 29.460 0.003 0.000 1.127 558 W HN 0.797 9.064 8.180 0.146 0.000 0.556 559 L N -0.147 120.651 121.223 -0.710 0.000 2.129 559 L HA -0.546 3.453 4.340 -0.568 0.000 0.212 559 L C 1.969 178.702 176.870 -0.228 0.000 1.087 559 L CA 3.415 57.893 54.840 -0.604 0.000 0.757 559 L CB -0.518 41.102 42.059 -0.732 0.000 0.896 559 L HN -0.357 7.125 8.230 -1.196 0.030 0.434 560 M N -1.939 117.564 119.600 -0.162 0.000 2.175 560 M HA -0.319 4.069 4.480 -0.153 0.000 0.264 560 M C 1.613 177.907 176.300 -0.010 0.000 1.063 560 M CA 2.031 57.276 55.300 -0.090 0.000 1.119 560 M CB -0.453 32.129 32.600 -0.030 0.000 1.377 560 M HN -0.298 7.753 8.290 -0.183 0.129 0.415 561 L N -0.258 121.001 121.223 0.059 0.000 2.141 561 L HA -0.252 4.143 4.340 0.092 0.000 0.209 561 L C 1.684 178.611 176.870 0.095 0.000 1.094 561 L CA 3.216 58.118 54.840 0.104 0.000 0.763 561 L CB -1.151 41.005 42.059 0.161 0.000 0.908 561 L HN 0.225 8.353 8.230 0.069 0.144 0.437 562 K N -0.455 120.008 120.400 0.105 0.000 2.063 562 K HA -0.306 4.089 4.320 0.126 0.000 0.208 562 K C 2.527 179.140 176.600 0.021 0.000 1.048 562 K CA 2.924 59.267 56.287 0.094 0.000 0.928 562 K CB -0.700 31.861 32.500 0.102 0.000 0.713 562 K HN -0.304 7.875 8.250 0.104 0.134 0.442 563 V N -1.121 118.772 119.914 -0.035 0.000 2.332 563 V HA -0.398 3.676 4.120 -0.077 0.000 0.248 563 V C 2.487 178.568 176.094 -0.023 0.000 1.055 563 V CA 4.615 66.870 62.300 -0.075 0.000 1.038 563 V CB -0.575 31.140 31.823 -0.179 0.000 0.651 563 V HN -0.454 7.615 8.190 -0.052 0.090 0.450 564 K N -0.649 119.761 120.400 0.016 0.000 2.148 564 K HA -0.348 4.008 4.320 0.060 0.000 0.204 564 K C 1.968 178.595 176.600 0.045 0.000 1.050 564 K CA 2.930 59.248 56.287 0.051 0.000 0.942 564 K CB -0.599 31.947 32.500 0.076 0.000 0.724 564 K HN -0.503 7.649 8.250 0.016 0.108 0.446 565 E N 0.168 120.394 120.200 0.044 0.000 2.118 565 E HA -0.360 4.016 4.350 0.044 0.000 0.195 565 E C 2.710 179.328 176.600 0.031 0.000 0.992 565 E CA 3.304 59.729 56.400 0.042 0.000 0.804 565 E CB -0.254 29.477 29.700 0.052 0.000 0.741 565 E HN 0.116 8.254 8.360 0.046 0.250 0.458 566 Q N -0.994 118.819 119.800 0.021 0.000 2.020 566 Q HA -0.260 4.089 4.340 0.016 0.000 0.198 566 Q C 2.749 178.761 176.000 0.021 0.000 0.974 566 Q CA 3.472 59.283 55.803 0.014 0.000 0.829 566 Q CB 0.106 28.843 28.738 -0.002 0.000 0.894 566 Q HN -0.524 7.637 8.270 0.016 0.118 0.433 567 E N -1.272 118.944 120.200 0.026 0.000 2.072 567 E HA -0.317 4.054 4.350 0.035 0.000 0.191 567 E C 2.310 178.936 176.600 0.042 0.000 0.985 567 E CA 2.706 59.129 56.400 0.038 0.000 0.801 567 E CB -0.176 29.557 29.700 0.055 0.000 0.750 567 E HN -0.556 7.818 8.360 0.022 0.000 0.452 568 K N -1.923 118.503 120.400 0.043 0.000 2.057 568 K HA -0.258 4.089 4.320 0.045 0.000 0.207 568 K C 2.376 178.997 176.600 0.035 0.000 1.049 568 K CA 2.753 59.065 56.287 0.042 0.000 0.931 568 K CB -0.757 31.768 32.500 0.042 0.000 0.714 568 K HN 0.535 8.693 8.250 0.044 0.119 0.440 569 T N 1.866 116.438 114.554 0.031 0.000 2.788 569 T HA -0.328 4.037 4.350 0.025 0.000 0.268 569 T C 1.595 176.310 174.700 0.026 0.000 1.044 569 T CA 3.749 65.864 62.100 0.026 0.000 1.139 569 T CB -0.597 68.284 68.868 0.022 0.000 0.867 569 T HN -0.384 7.769 8.240 0.031 0.106 0.454 570 E N -0.012 120.205 120.200 0.028 0.000 2.160 570 E HA -0.316 4.049 4.350 0.024 0.000 0.195 570 E C 1.647 178.266 176.600 0.033 0.000 0.991 570 E CA 3.209 59.626 56.400 0.029 0.000 0.810 570 E CB -0.059 29.660 29.700 0.031 0.000 0.742 570 E HN -0.491 7.779 8.360 0.029 0.108 0.466 571 A N -1.910 120.933 122.820 0.037 0.000 1.968 571 A HA -0.128 4.215 4.320 0.047 0.006 0.217 571 A C 1.468 179.074 177.584 0.036 0.000 1.169 571 A CA 2.454 54.516 52.037 0.042 0.000 0.638 571 A CB -0.747 18.281 19.000 0.046 0.000 0.812 571 A HN -0.491 7.517 8.150 0.037 0.165 0.446 572 E N -2.102 118.116 120.200 0.030 0.000 2.051 572 E HA -0.258 4.108 4.350 0.026 0.000 0.192 572 E C 1.854 178.468 176.600 0.023 0.000 0.991 572 E CA 2.787 59.202 56.400 0.025 0.000 0.799 572 E CB -0.050 29.663 29.700 0.021 0.000 0.748 572 E HN -0.679 7.540 8.360 0.030 0.158 0.449 573 R N -3.956 116.557 120.500 0.022 0.000 2.062 573 R HA -0.137 4.213 4.340 0.017 0.000 0.226 573 R C 1.807 178.119 176.300 0.020 0.000 1.125 573 R CA 1.980 58.092 56.100 0.019 0.000 0.966 573 R CB 0.232 30.542 30.300 0.017 0.000 0.861 573 R HN -0.499 7.785 8.270 0.023 0.000 0.433 574 R N -2.630 117.885 120.500 0.025 0.000 2.287 574 R HA 0.131 4.483 4.340 0.020 0.000 0.197 574 R C -0.681 175.640 176.300 0.035 0.000 0.900 574 R CA 0.157 56.273 56.100 0.025 0.000 1.052 574 R CB 2.101 32.416 30.300 0.024 0.000 1.117 574 R HN -0.020 8.160 8.270 0.027 0.106 0.568 575 K N -4.336 116.089 120.400 0.043 0.000 1.814 575 K HA -0.263 4.097 4.320 0.057 -0.005 0.820 575 K C -1.097 175.551 176.600 0.081 0.000 2.437 575 K CA 0.854 57.177 56.287 0.060 0.000 1.524 575 K CB -0.576 31.961 32.500 0.062 0.000 2.773 575 K HN -0.722 7.442 8.250 0.039 0.109 0.164 576 D N -1.420 119.050 120.400 0.116 0.000 2.290 576 D HA 0.027 4.750 4.640 0.137 0.000 0.224 576 D C 0.397 176.876 176.300 0.298 0.000 0.967 576 D CA 2.263 56.367 54.000 0.173 0.000 0.893 576 D CB 0.520 41.411 40.800 0.151 0.000 1.037 576 D HN 0.326 8.762 8.370 0.110 0.000 0.477 577 F N -1.239 118.717 119.950 0.010 0.000 2.480 577 F HA 0.154 4.685 4.527 0.008 0.000 0.258 577 F C 1.048 176.853 175.800 0.007 0.000 0.941 577 F CA 1.146 59.150 58.000 0.008 0.000 1.085 577 F CB 0.440 39.443 39.000 0.006 0.000 1.222 577 F HN -0.293 8.192 8.300 0.308 0.000 0.724 578 L N -4.219 117.133 121.223 0.214 0.000 2.641 578 L HA 0.264 4.633 4.340 0.049 0.000 0.207 578 L C -0.872 176.044 176.870 0.077 0.000 1.049 578 L CA 0.886 55.785 54.840 0.098 0.000 0.866 578 L CB 0.257 42.374 42.059 0.096 0.000 1.264 578 L HN -0.361 8.046 8.230 0.294 0.000 0.483 579 T N -1.839 112.768 114.554 0.088 0.000 2.907 579 T HA 0.197 4.576 4.350 0.049 0.000 0.292 579 T C -0.010 174.725 174.700 0.058 0.000 1.043 579 T CA -1.589 60.546 62.100 0.059 0.000 1.003 579 T CB 2.161 71.056 68.868 0.045 0.000 1.084 579 T HN -0.485 7.824 8.240 0.115 0.000 0.483 580 A N 3.258 126.105 122.820 0.044 0.000 2.178 580 A HA -0.317 4.031 4.320 0.047 0.000 0.218 580 A C 1.259 178.862 177.584 0.032 0.000 1.157 580 A CA 2.327 54.388 52.037 0.040 0.000 0.689 580 A CB -0.755 18.264 19.000 0.032 0.000 0.787 580 A HN 0.690 8.863 8.150 0.038 0.000 0.465 581 A N -1.306 121.531 122.820 0.029 0.000 2.032 581 A HA -0.271 4.059 4.320 0.017 0.000 0.221 581 A C 2.541 180.132 177.584 0.012 0.000 1.165 581 A CA 2.882 54.930 52.037 0.019 0.000 0.645 581 A CB -0.742 18.268 19.000 0.018 0.000 0.807 581 A HN 0.438 8.530 8.150 0.032 0.077 0.453 582 R N -1.586 118.922 120.500 0.013 0.000 2.062 582 R HA -0.278 4.049 4.340 -0.021 0.000 0.231 582 R C 2.452 178.753 176.300 0.002 0.000 1.136 582 R CA 2.638 58.734 56.100 -0.007 0.000 0.948 582 R CB -0.639 29.648 30.300 -0.022 0.000 0.845 582 R HN -0.597 7.657 8.270 0.026 0.032 0.430 583 I N -1.087 119.494 120.570 0.019 0.000 2.315 583 I HA -0.341 3.844 4.170 0.026 0.000 0.248 583 I C 1.291 177.424 176.117 0.026 0.000 1.117 583 I CA 2.797 64.114 61.300 0.027 0.000 1.404 583 I CB -0.012 38.011 38.000 0.038 0.000 1.071 583 I HN -0.680 7.546 8.210 0.027 0.000 0.419 584 A N 0.118 122.952 122.820 0.023 0.000 1.908 584 A HA -0.471 3.863 4.320 0.024 0.000 0.218 584 A C 1.552 179.147 177.584 0.018 0.000 1.181 584 A CA 3.583 55.632 52.037 0.021 0.000 0.627 584 A CB -1.014 17.997 19.000 0.018 0.000 0.818 584 A HN 0.677 8.719 8.150 0.023 0.122 0.445 585 K N -2.035 118.372 120.400 0.012 0.000 2.103 585 K HA -0.363 3.962 4.320 0.008 0.000 0.207 585 K C 2.443 179.050 176.600 0.013 0.000 1.048 585 K CA 3.317 59.609 56.287 0.007 0.000 0.930 585 K CB -0.162 32.336 32.500 -0.003 0.000 0.716 585 K HN -0.154 7.917 8.250 0.010 0.185 0.444 586 E N -1.488 118.723 120.200 0.018 0.000 2.118 586 E HA -0.287 4.078 4.350 0.024 0.000 0.195 586 E C 2.290 178.914 176.600 0.041 0.000 0.992 586 E CA 2.815 59.233 56.400 0.030 0.000 0.804 586 E CB -0.478 29.245 29.700 0.038 0.000 0.741 586 E HN -0.545 7.693 8.360 0.016 0.131 0.458 587 M N -0.338 119.285 119.600 0.038 0.000 2.064 587 M HA -0.279 4.234 4.480 0.055 0.000 0.260 587 M C 2.043 178.367 176.300 0.039 0.000 1.073 587 M CA 2.818 58.144 55.300 0.043 0.000 1.124 587 M CB -0.419 32.203 32.600 0.036 0.000 1.326 587 M HN -0.415 7.759 8.290 0.032 0.135 0.410 588 I N -0.631 119.956 120.570 0.027 0.000 2.399 588 I HA -0.501 3.682 4.170 0.023 0.000 0.254 588 I C 1.825 177.958 176.117 0.026 0.000 1.146 588 I CA 3.569 64.883 61.300 0.022 0.000 1.412 588 I CB -0.749 37.259 38.000 0.014 0.000 1.076 588 I HN -0.511 7.713 8.210 0.024 0.000 0.432 589 E N -0.259 119.957 120.200 0.028 0.000 2.072 589 E HA -0.301 4.062 4.350 0.023 0.000 0.190 589 E C 2.390 179.018 176.600 0.045 0.000 0.982 589 E CA 3.257 59.674 56.400 0.029 0.000 0.803 589 E CB -0.248 29.466 29.700 0.023 0.000 0.755 589 E HN -0.231 8.017 8.360 0.027 0.129 0.453 590 M N -0.361 119.274 119.600 0.058 0.000 2.229 590 M HA -0.243 4.288 4.480 0.085 0.000 0.264 590 M C 1.755 178.105 176.300 0.083 0.000 1.063 590 M CA 2.273 57.621 55.300 0.079 0.000 1.114 590 M CB -0.123 32.530 32.600 0.089 0.000 1.387 590 M HN 0.347 8.448 8.290 0.053 0.221 0.420 591 K N -0.387 120.052 120.400 0.065 0.000 2.155 591 K HA -0.334 4.032 4.320 0.077 0.000 0.203 591 K C 2.368 179.000 176.600 0.054 0.000 1.052 591 K CA 3.406 59.728 56.287 0.059 0.000 0.948 591 K CB -0.139 32.383 32.500 0.036 0.000 0.728 591 K HN 0.585 8.643 8.250 0.054 0.224 0.448 592 K N -1.280 119.147 120.400 0.045 0.000 2.062 592 K HA -0.216 4.123 4.320 0.032 0.000 0.205 592 K C 2.121 178.749 176.600 0.047 0.000 1.051 592 K CA 2.171 58.481 56.287 0.037 0.000 0.941 592 K CB -0.271 32.246 32.500 0.027 0.000 0.719 592 K HN -0.673 7.492 8.250 0.042 0.110 0.440 593 M N -3.756 115.877 119.600 0.056 0.000 2.067 593 M HA -0.244 4.267 4.480 0.051 0.000 0.260 593 M C 2.666 179.012 176.300 0.076 0.000 1.069 593 M CA 3.013 58.351 55.300 0.063 0.000 1.117 593 M CB -0.076 32.568 32.600 0.072 0.000 1.334 593 M HN -0.661 7.663 8.290 0.056 0.000 0.407 594 L N -6.828 114.454 121.223 0.098 0.000 2.217 594 L HA -0.010 4.300 4.340 0.116 0.099 0.211 594 L C 0.597 177.536 176.870 0.115 0.000 1.107 594 L CA 1.893 56.810 54.840 0.129 0.000 0.783 594 L CB -0.234 41.946 42.059 0.201 0.000 0.919 594 L HN -0.634 7.656 8.230 0.100 0.000 0.442 595 S N -0.380 115.371 115.700 0.084 0.000 2.423 595 S HA 0.043 4.552 4.470 0.065 0.000 0.317 595 S C -0.684 173.943 174.600 0.045 0.000 1.065 595 S CA -1.279 56.956 58.200 0.059 0.000 1.111 595 S CB -0.095 63.129 63.200 0.040 0.000 0.968 595 S HN -0.446 7.806 8.310 0.079 0.105 0.474 596 S N 6.251 121.977 115.700 0.043 0.000 2.558 596 S HA -0.139 4.351 4.470 0.034 0.000 0.293 596 S C -0.974 173.641 174.600 0.024 0.000 1.292 596 S CA 1.108 59.328 58.200 0.033 0.000 1.063 596 S CB 0.413 63.632 63.200 0.031 0.000 0.831 596 S HN 0.381 8.720 8.310 0.049 0.000 0.499 597 S N 0.000 115.712 115.700 0.020 0.000 2.498 597 S HA 0.000 4.478 4.470 0.013 0.000 0.327 597 S CA 0.000 58.209 58.200 0.014 0.000 1.107 597 S CB 0.000 63.208 63.200 0.014 0.000 0.593 597 S HN 0.000 8.323 8.310 0.021 0.000 0.517