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 3c5r_1_B DATA FIRST_RESID -2 DATA SEQUENCE PFTXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXNHR GETLLHIASI KGDIPSVEYL DATA SEQUENCE LQNGSDPNVK DHAGWTPLHE ACNHGHLKVV ELLLQHKALV NTTGYQNDSP DATA SEQUENCE LHDAAKNGHV DIVKLLLSYG ASRNAVNIFG LRPVDYTDDE SMKSLLLL 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 -2 P HA 0.000 4.353 4.420 -0.112 0.000 0.216 -2 P C 0.000 177.151 177.300 -0.248 0.000 1.155 -2 P CA 0.000 63.009 63.100 -0.151 0.000 0.800 -2 P CB 0.000 31.533 31.700 -0.278 0.000 0.726 -1 F N 2.637 122.603 119.950 0.027 0.000 2.434 -1 F HA 0.152 4.692 4.527 0.021 0.000 0.358 -1 F C -0.810 174.997 175.800 0.012 0.000 1.136 -1 F CA -0.357 57.655 58.000 0.021 0.000 1.157 -1 F CB 0.298 39.310 39.000 0.019 0.000 1.167 -1 F HN -0.191 8.276 8.300 0.277 0.000 0.539 426 H N -2.659 116.391 119.070 -0.034 0.000 2.543 426 H HA -0.060 4.532 4.556 0.060 0.000 0.286 426 H C 0.137 175.459 175.328 -0.011 0.000 1.037 426 H CA 1.836 57.890 56.048 0.010 0.000 1.250 426 H CB -0.130 29.644 29.762 0.020 0.000 1.373 426 H HN 0.314 9.108 8.280 0.857 0.000 0.580 427 R N -1.939 118.269 120.500 -0.487 0.000 2.362 427 R HA 0.208 4.418 4.340 -0.217 0.000 0.227 427 R C -0.296 175.517 176.300 -0.811 0.000 0.905 427 R CA -0.220 55.596 56.100 -0.474 0.000 1.067 427 R CB 0.882 30.900 30.300 -0.470 0.000 1.078 427 R HN -0.139 8.068 8.270 -0.551 -0.268 0.516 428 G N -1.308 106.909 108.800 -0.971 0.000 2.159 428 G HA2 -0.477 3.078 3.960 -0.675 0.000 0.256 428 G HA3 -0.477 2.740 3.960 -1.239 0.000 0.256 428 G C -0.637 173.932 174.900 -0.552 0.000 0.977 428 G CA 0.161 44.708 45.100 -0.922 0.000 0.652 428 G HN 0.210 8.002 8.290 -0.630 0.120 0.531 429 E N 1.519 121.421 120.200 -0.497 0.000 2.289 429 E HA 0.069 3.786 4.350 -1.055 0.000 0.278 429 E C -0.619 175.880 176.600 -0.169 0.000 1.032 429 E CA -0.310 55.787 56.400 -0.506 0.000 0.854 429 E CB 1.000 30.490 29.700 -0.350 0.000 1.046 429 E HN -0.414 7.913 8.360 -0.448 -0.236 0.409 430 T N 0.028 114.633 114.554 0.085 0.000 2.897 430 T HA 0.422 4.978 4.350 0.104 -0.143 0.278 430 T C 1.054 175.841 174.700 0.144 0.000 0.981 430 T CA -2.491 59.714 62.100 0.174 0.000 0.973 430 T CB 2.396 71.416 68.868 0.254 0.000 1.092 430 T HN 0.363 8.841 8.240 0.396 0.000 0.543 431 L N 1.587 122.867 121.223 0.095 0.000 2.043 431 L HA -0.253 4.107 4.340 0.035 0.000 0.212 431 L C 1.224 178.121 176.870 0.045 0.000 1.075 431 L CA 3.792 58.664 54.840 0.054 0.000 0.752 431 L CB -0.404 41.679 42.059 0.040 0.000 0.891 431 L HN 0.803 9.093 8.230 0.099 0.000 0.432 432 L N -2.693 118.556 121.223 0.045 0.000 2.042 432 L HA -0.424 3.903 4.340 -0.022 0.000 0.210 432 L C 1.389 178.241 176.870 -0.031 0.000 1.076 432 L CA 3.111 57.942 54.840 -0.015 0.000 0.749 432 L CB -0.599 41.427 42.059 -0.055 0.000 0.893 432 L HN -0.033 8.235 8.230 0.064 0.000 0.432 433 H N -0.527 118.541 119.070 -0.003 0.000 2.290 433 H HA -0.432 4.139 4.556 0.024 0.000 0.298 433 H C 2.292 177.594 175.328 -0.044 0.000 1.087 433 H CA 4.883 60.926 56.048 -0.008 0.000 1.291 433 H CB -0.108 29.640 29.762 -0.023 0.000 1.369 433 H HN -0.628 7.685 8.280 0.190 0.081 0.492 434 I N -1.388 119.232 120.570 0.084 0.000 2.127 434 I HA -0.529 3.621 4.170 -0.033 0.000 0.241 434 I C 2.350 178.438 176.117 -0.047 0.000 1.075 434 I CA 2.741 64.036 61.300 -0.008 0.000 1.334 434 I CB -1.582 36.408 38.000 -0.016 0.000 1.040 434 I HN -0.172 8.104 8.210 0.110 0.000 0.405 435 A N -0.967 121.829 122.820 -0.040 0.000 1.969 435 A HA -0.310 3.955 4.320 -0.091 0.000 0.218 435 A C 2.359 179.885 177.584 -0.095 0.000 1.169 435 A CA 3.241 55.234 52.037 -0.072 0.000 0.635 435 A CB -0.913 18.054 19.000 -0.055 0.000 0.810 435 A HN 0.368 8.508 8.150 -0.016 0.000 0.445 436 S N -0.405 115.262 115.700 -0.055 0.000 2.387 436 S HA -0.270 4.178 4.470 -0.036 0.000 0.226 436 S C 2.025 176.635 174.600 0.017 0.000 1.026 436 S CA 4.449 62.638 58.200 -0.019 0.000 0.972 436 S CB 0.005 63.209 63.200 0.008 0.000 0.814 436 S HN -0.411 7.783 8.310 -0.034 0.095 0.477 437 I N 1.587 122.120 120.570 -0.063 0.000 2.208 437 I HA -0.503 3.415 4.170 -0.420 0.000 0.245 437 I C 1.606 177.588 176.117 -0.226 0.000 1.097 437 I CA 4.306 65.444 61.300 -0.270 0.000 1.363 437 I CB -0.333 37.491 38.000 -0.294 0.000 1.051 437 I HN 0.265 8.448 8.210 -0.046 0.000 0.413 438 K N 0.734 121.014 120.400 -0.201 0.000 2.032 438 K HA -0.292 nan 4.320 nan 0.000 0.218 438 K C 0.342 176.697 176.600 -0.410 0.000 1.054 438 K CA 2.839 58.986 56.287 -0.233 0.000 0.941 438 K CB -1.044 nan 32.500 nan 0.000 0.720 438 K HN -0.374 7.677 8.250 -0.162 0.101 0.449 439 G N -0.305 107.853 108.800 -1.070 0.000 2.327 439 G HA2 0.038 3.951 3.960 -0.427 0.000 0.302 439 G HA3 0.038 3.375 3.960 -1.038 0.000 0.302 439 G C -2.067 172.585 174.900 -0.413 0.000 1.113 439 G CA -1.552 43.080 45.100 -0.779 0.000 0.921 439 G HN -0.516 6.642 8.290 -1.886 0.000 0.425 440 D N 6.399 126.658 120.400 -0.234 0.000 2.441 440 D HA 0.194 4.748 4.640 -0.144 0.000 0.221 440 D C 0.541 176.777 176.300 -0.106 0.000 1.156 440 D CA -1.915 51.996 54.000 -0.147 0.000 0.896 440 D CB 0.380 41.114 40.800 -0.111 0.000 1.028 440 D HN 0.368 8.500 8.370 -0.201 0.117 0.509 441 I N 5.889 126.402 120.570 -0.094 0.000 2.118 441 I HA -0.388 3.749 4.170 -0.055 0.000 0.241 441 I C -1.003 175.096 176.117 -0.029 0.000 1.070 441 I CA 5.791 67.059 61.300 -0.054 0.000 1.327 441 I CB -2.155 35.822 38.000 -0.037 0.000 1.034 441 I HN -0.338 7.809 8.210 -0.106 0.000 0.405 442 P HA -0.211 4.218 4.420 0.016 0.000 0.216 442 P C 1.889 179.193 177.300 0.007 0.000 1.150 442 P CA 3.531 66.626 63.100 -0.008 0.000 0.837 442 P CB -0.485 31.198 31.700 -0.030 0.000 0.786 443 S N -0.788 114.899 115.700 -0.022 0.000 2.345 443 S HA -0.293 4.175 4.470 -0.004 0.000 0.220 443 S C 2.042 176.653 174.600 0.018 0.000 1.031 443 S CA 4.112 62.306 58.200 -0.009 0.000 0.996 443 S CB -0.127 63.049 63.200 -0.040 0.000 0.882 443 S HN -0.767 7.740 8.310 -0.044 -0.223 0.445 444 V N 2.907 122.808 119.914 -0.021 0.000 2.255 444 V HA -0.634 3.458 4.120 -0.046 0.000 0.247 444 V C 1.261 177.321 176.094 -0.057 0.000 1.051 444 V CA 5.288 67.562 62.300 -0.043 0.000 1.018 444 V CB -0.097 31.692 31.823 -0.057 0.000 0.641 444 V HN 0.307 8.473 8.190 -0.039 0.000 0.445 445 E N -0.351 119.832 120.200 -0.027 0.000 2.085 445 E HA -0.423 3.866 4.350 -0.101 0.000 0.194 445 E C 2.043 178.626 176.600 -0.027 0.000 0.994 445 E CA 3.417 59.796 56.400 -0.035 0.000 0.801 445 E CB -0.100 29.613 29.700 0.022 0.000 0.743 445 E HN 0.197 8.442 8.360 -0.010 0.109 0.453 446 Y N 0.495 120.749 120.300 -0.078 0.000 2.200 446 Y HA -0.258 4.438 4.550 -0.049 -0.175 0.290 446 Y C 2.212 178.065 175.900 -0.078 0.000 1.137 446 Y CA 3.384 61.447 58.100 -0.063 0.000 1.163 446 Y CB 0.285 38.717 38.460 -0.046 0.000 0.988 446 Y HN -0.463 7.917 8.280 0.167 0.000 0.518 447 L N -1.298 119.966 121.223 0.069 0.000 2.012 447 L HA -0.469 3.884 4.340 0.022 0.000 0.210 447 L C 2.292 179.073 176.870 -0.148 0.000 1.073 447 L CA 3.553 58.383 54.840 -0.017 0.000 0.748 447 L CB -0.166 41.898 42.059 0.008 0.000 0.891 447 L HN 0.212 8.513 8.230 0.118 0.000 0.431 448 L N -2.189 118.891 121.223 -0.239 0.000 2.046 448 L HA -0.308 3.851 4.340 -0.302 0.000 0.208 448 L C 3.501 180.140 176.870 -0.384 0.000 1.077 448 L CA 2.614 57.188 54.840 -0.443 0.000 0.747 448 L CB -0.431 41.088 42.059 -0.899 0.000 0.896 448 L HN 0.178 8.280 8.230 -0.214 0.000 0.432 449 Q N -1.950 117.670 119.800 -0.300 0.000 2.224 449 Q HA -0.237 4.104 4.340 0.001 0.000 0.203 449 Q C 1.461 177.342 176.000 -0.199 0.000 0.970 449 Q CA 2.627 58.333 55.803 -0.162 0.000 0.865 449 Q CB 0.215 28.851 28.738 -0.170 0.000 0.922 449 Q HN 0.261 8.174 8.270 -0.287 0.185 0.445 450 N N -3.861 114.663 118.700 -0.294 0.000 2.235 450 N HA 0.055 4.667 4.740 -0.213 0.000 0.209 450 N C -0.424 175.009 175.510 -0.129 0.000 1.122 450 N CA 0.260 53.154 53.050 -0.261 0.000 0.845 450 N CB 0.961 39.189 38.487 -0.432 0.000 1.004 450 N HN -0.426 7.629 8.380 -0.328 0.129 0.499 451 G N -0.914 107.828 108.800 -0.096 0.000 2.184 451 G HA2 -0.336 3.614 3.960 -0.017 0.000 0.206 451 G HA3 -0.336 3.607 3.960 -0.029 0.000 0.206 451 G C -0.741 174.145 174.900 -0.024 0.000 0.995 451 G CA -0.290 44.787 45.100 -0.039 0.000 0.651 451 G HN -0.539 7.514 8.290 -0.122 0.164 0.511 452 S N 1.653 117.329 115.700 -0.040 0.000 2.498 452 S HA -0.132 4.344 4.470 0.010 0.000 0.281 452 S C -0.317 174.272 174.600 -0.018 0.000 1.265 452 S CA 0.306 58.497 58.200 -0.015 0.000 1.071 452 S CB 0.460 63.653 63.200 -0.013 0.000 0.894 452 S HN -0.326 7.942 8.310 -0.070 0.000 0.491 453 D N 8.251 128.654 120.400 0.005 0.000 2.371 453 D HA 0.139 4.787 4.640 0.013 0.000 0.256 453 D C -0.611 175.687 176.300 -0.003 0.000 1.193 453 D CA -2.520 51.486 54.000 0.010 0.000 0.881 453 D CB 0.744 41.558 40.800 0.023 0.000 1.143 453 D HN 0.310 8.691 8.370 0.018 0.000 0.473 454 P HA -0.013 4.369 4.420 -0.063 0.000 0.233 454 P C -0.731 176.560 177.300 -0.015 0.000 1.167 454 P CA 0.716 63.797 63.100 -0.031 0.000 0.770 454 P CB 0.815 32.502 31.700 -0.022 0.000 0.837 455 N N 1.325 120.033 118.700 0.012 0.000 3.298 455 N HA 0.038 4.801 4.740 0.039 0.000 0.292 455 N C -1.365 174.176 175.510 0.052 0.000 1.271 455 N CA 0.205 53.275 53.050 0.033 0.000 1.184 455 N CB -0.426 38.081 38.487 0.033 0.000 1.452 455 N HN 0.173 8.967 8.380 0.016 -0.404 0.534 456 V N -2.654 117.298 119.914 0.064 0.000 2.686 456 V HA 0.505 4.688 4.120 0.106 0.000 0.306 456 V C -1.832 174.390 176.094 0.213 0.000 1.065 456 V CA -2.179 60.192 62.300 0.118 0.000 0.894 456 V CB 3.255 35.154 31.823 0.127 0.000 1.004 456 V HN -0.508 7.665 8.190 0.038 0.040 0.424 457 K N 4.800 125.329 120.400 0.214 0.000 2.138 457 K HA 0.480 5.215 4.320 0.350 -0.205 0.263 457 K C -0.111 176.595 176.600 0.176 0.000 0.965 457 K CA -1.237 55.196 56.287 0.244 0.000 0.868 457 K CB 1.804 34.392 32.500 0.146 0.000 1.083 457 K HN 0.149 8.492 8.250 0.156 0.000 0.443 458 D N 2.649 123.103 120.400 0.091 0.000 2.398 458 D HA -0.017 4.567 4.640 -0.315 -0.133 0.264 458 D C 0.841 177.153 176.300 0.020 0.000 1.263 458 D CA -1.222 52.666 54.000 -0.186 0.000 1.037 458 D CB 0.796 41.350 40.800 -0.410 0.000 1.101 458 D HN 0.121 8.648 8.370 0.261 0.000 0.551 459 H N -1.243 117.799 119.070 -0.047 0.000 2.428 459 H HA -0.263 4.294 4.556 0.001 0.000 0.296 459 H C 1.257 176.611 175.328 0.043 0.000 1.062 459 H CA 1.821 57.863 56.048 -0.009 0.000 1.350 459 H CB 0.307 30.049 29.762 -0.033 0.000 1.403 459 H HN 0.246 8.362 8.280 -0.273 0.000 0.533 460 A N -3.482 119.450 122.820 0.186 0.000 2.066 460 A HA -0.103 4.347 4.320 0.218 0.000 0.218 460 A C -0.110 177.649 177.584 0.291 0.000 1.157 460 A CA 0.834 53.011 52.037 0.234 0.000 0.670 460 A CB 0.787 19.894 19.000 0.179 0.000 0.804 460 A HN 0.083 8.373 8.150 0.115 -0.071 0.453 461 G N -5.964 102.975 108.800 0.232 0.000 2.192 461 G HA2 -0.250 3.767 3.960 0.095 0.000 0.193 461 G HA3 -0.250 3.737 3.960 0.044 0.000 0.193 461 G C -0.992 173.924 174.900 0.027 0.000 0.999 461 G CA -0.638 44.525 45.100 0.104 0.000 0.659 461 G HN -0.174 8.347 8.290 0.225 -0.096 0.503 462 W N 1.096 122.379 121.300 -0.027 0.000 2.238 462 W HA -0.046 4.464 4.660 -0.251 0.000 0.321 462 W C -0.579 176.054 176.519 0.191 0.000 1.293 462 W CA -0.034 57.303 57.345 -0.015 0.000 1.204 462 W CB 0.027 29.522 29.460 0.059 0.000 1.167 462 W HN 0.109 8.939 8.180 0.567 -0.310 0.553 463 T N -0.990 113.829 114.554 0.441 0.000 2.927 463 T HA 0.778 5.516 4.350 0.287 -0.216 0.281 463 T C -0.343 174.496 174.700 0.231 0.000 0.998 463 T CA -3.507 58.797 62.100 0.340 0.000 1.019 463 T CB 1.036 70.093 68.868 0.314 0.000 1.061 463 T HN -0.154 8.351 8.240 0.441 0.000 0.518 464 P HA -0.154 4.258 4.420 -0.013 0.000 0.218 464 P C 0.850 178.189 177.300 0.065 0.000 1.148 464 P CA 2.809 65.863 63.100 -0.077 0.000 0.822 464 P CB -0.114 31.464 31.700 -0.204 0.000 0.784 465 L N -2.428 118.823 121.223 0.045 0.000 2.017 465 L HA -0.320 4.021 4.340 0.002 0.000 0.208 465 L C 1.364 178.262 176.870 0.047 0.000 1.073 465 L CA 3.108 57.950 54.840 0.004 0.000 0.745 465 L CB -0.399 41.608 42.059 -0.086 0.000 0.894 465 L HN -0.555 7.690 8.230 0.028 0.003 0.432 466 H N -0.828 118.321 119.070 0.132 0.000 2.352 466 H HA -0.394 4.215 4.556 0.087 0.000 0.299 466 H C 2.567 178.122 175.328 0.378 0.000 1.097 466 H CA 4.921 61.077 56.048 0.181 0.000 1.311 466 H CB -0.279 29.550 29.762 0.111 0.000 1.377 466 H HN -0.310 8.118 8.280 0.246 0.000 0.504 467 E N -1.449 119.095 120.200 0.573 0.000 2.047 467 E HA -0.350 4.402 4.350 0.671 0.000 0.191 467 E C 2.360 179.211 176.600 0.418 0.000 0.987 467 E CA 2.858 59.571 56.400 0.522 0.000 0.799 467 E CB -0.449 29.454 29.700 0.339 0.000 0.752 467 E HN -0.257 8.327 8.360 0.505 0.080 0.449 468 A N 0.350 123.326 122.820 0.260 0.000 1.902 468 A HA -0.187 4.421 4.320 0.294 -0.111 0.217 468 A C 2.253 179.894 177.584 0.094 0.000 1.181 468 A CA 3.117 55.273 52.037 0.198 0.000 0.623 468 A CB -0.523 18.555 19.000 0.130 0.000 0.818 468 A HN 0.537 8.812 8.150 0.208 0.000 0.443 469 C N -2.403 116.955 119.300 0.098 0.000 2.432 469 C HA -0.488 3.977 4.460 0.008 0.000 0.277 469 C C 1.965 177.018 174.990 0.105 0.000 1.249 469 C CA 5.878 64.933 59.018 0.062 0.000 1.725 469 C CB -0.513 27.258 27.740 0.051 0.000 2.028 469 C HN 0.224 8.524 8.230 0.117 0.000 0.477 470 N N -0.020 118.788 118.700 0.180 0.000 2.104 470 N HA -0.302 4.717 4.740 0.181 -0.170 0.190 470 N C 1.414 176.915 175.510 -0.015 0.000 1.024 470 N CA 3.057 56.192 53.050 0.142 0.000 0.853 470 N CB 0.299 38.926 38.487 0.232 0.000 1.008 470 N HN -0.147 8.391 8.380 0.264 0.000 0.424 471 H N -3.138 115.892 119.070 -0.068 0.000 2.539 471 H HA 0.032 4.544 4.556 -0.073 0.000 0.269 471 H C 0.397 175.288 175.328 -0.729 0.000 0.980 471 H CA 0.680 56.554 56.048 -0.290 0.000 1.152 471 H CB 0.514 30.078 29.762 -0.330 0.000 1.407 471 H HN -0.521 7.846 8.280 0.144 0.000 0.564 472 G N -0.825 107.505 108.800 -0.782 0.000 2.182 472 G HA2 -0.363 2.878 3.960 -1.199 0.000 0.248 472 G HA3 -0.363 2.651 3.960 -1.576 0.000 0.248 472 G C -0.342 174.247 174.900 -0.519 0.000 1.042 472 G CA 0.294 44.716 45.100 -1.130 0.000 0.775 472 G HN -0.429 7.430 8.290 -0.471 0.148 0.501 473 H N 0.601 119.587 119.070 -0.139 0.000 2.882 473 H HA 0.335 4.853 4.556 -0.065 0.000 0.258 473 H C -0.755 174.540 175.328 -0.054 0.000 1.579 473 H CA -2.516 53.492 56.048 -0.068 0.000 1.340 473 H CB -1.785 27.956 29.762 -0.035 0.000 1.645 473 H HN 0.074 8.175 8.280 -0.299 0.000 0.541 474 L N 4.789 126.035 121.223 0.039 0.000 1.971 474 L HA -0.430 3.914 4.340 0.008 0.000 0.215 474 L C 0.691 177.581 176.870 0.033 0.000 1.072 474 L CA 4.256 59.110 54.840 0.024 0.000 0.758 474 L CB 0.013 42.086 42.059 0.024 0.000 0.889 474 L HN -0.576 7.668 8.230 0.024 0.000 0.433 475 K N -2.130 118.294 120.400 0.040 0.000 2.044 475 K HA -0.353 3.985 4.320 0.031 0.000 0.210 475 K C 1.961 178.575 176.600 0.024 0.000 1.049 475 K CA 2.731 59.036 56.287 0.030 0.000 0.927 475 K CB -1.291 31.223 32.500 0.024 0.000 0.713 475 K HN 0.130 8.407 8.250 0.045 0.000 0.443 476 V N -1.387 118.545 119.914 0.030 0.000 2.295 476 V HA -0.522 3.599 4.120 0.000 0.000 0.246 476 V C 1.773 177.873 176.094 0.010 0.000 1.049 476 V CA 3.748 66.059 62.300 0.018 0.000 1.024 476 V CB -0.082 31.757 31.823 0.027 0.000 0.648 476 V HN -0.409 7.812 8.190 0.051 0.000 0.447 477 V N 0.430 120.353 119.914 0.015 0.000 2.252 477 V HA -0.676 3.427 4.120 -0.029 0.000 0.249 477 V C 1.628 177.679 176.094 -0.072 0.000 1.056 477 V CA 5.142 67.426 62.300 -0.026 0.000 1.022 477 V CB -0.350 31.460 31.823 -0.022 0.000 0.641 477 V HN 0.376 8.590 8.190 0.040 0.000 0.445 478 E N -0.065 120.107 120.200 -0.047 0.000 2.051 478 E HA -0.477 3.783 4.350 -0.151 0.000 0.192 478 E C 2.286 178.863 176.600 -0.039 0.000 0.991 478 E CA 3.412 59.776 56.400 -0.060 0.000 0.799 478 E CB 0.035 29.743 29.700 0.013 0.000 0.748 478 E HN -0.170 8.183 8.360 -0.012 0.000 0.449 479 L N -1.011 120.223 121.223 0.018 0.000 2.043 479 L HA -0.308 4.312 4.340 0.147 -0.192 0.212 479 L C 2.834 179.775 176.870 0.119 0.000 1.075 479 L CA 3.101 57.999 54.840 0.097 0.000 0.752 479 L CB -0.156 41.944 42.059 0.069 0.000 0.891 479 L HN 0.147 8.387 8.230 0.017 0.000 0.432 480 L N -1.830 119.398 121.223 0.009 0.000 2.027 480 L HA -0.429 3.920 4.340 0.015 0.000 0.206 480 L C 2.580 179.421 176.870 -0.048 0.000 1.074 480 L CA 3.250 58.082 54.840 -0.013 0.000 0.745 480 L CB -0.383 41.648 42.059 -0.047 0.000 0.898 480 L HN -0.146 7.987 8.230 -0.020 0.085 0.433 481 L N -1.117 119.999 121.223 -0.178 0.000 2.017 481 L HA -0.374 3.796 4.340 -0.283 0.000 0.208 481 L C 3.284 180.018 176.870 -0.226 0.000 1.073 481 L CA 2.880 57.499 54.840 -0.368 0.000 0.745 481 L CB -0.479 41.031 42.059 -0.916 0.000 0.894 481 L HN 0.172 8.285 8.230 -0.194 0.000 0.432 482 Q N -1.829 117.892 119.800 -0.131 0.000 2.152 482 Q HA -0.315 4.037 4.340 0.020 0.000 0.206 482 Q C 1.885 177.798 176.000 -0.146 0.000 0.985 482 Q CA 2.842 58.606 55.803 -0.066 0.000 0.863 482 Q CB 0.177 28.875 28.738 -0.067 0.000 0.904 482 Q HN 0.450 8.533 8.270 -0.125 0.112 0.422 483 H N -4.045 115.004 119.070 -0.036 0.000 2.592 483 H HA 0.093 4.642 4.556 -0.012 0.000 0.291 483 H C -1.085 174.228 175.328 -0.025 0.000 1.052 483 H CA 0.231 56.263 56.048 -0.026 0.000 1.175 483 H CB -0.220 29.523 29.762 -0.032 0.000 1.378 483 H HN -0.526 7.737 8.280 0.133 0.096 0.576 484 K N -6.924 113.499 120.400 0.037 0.000 3.470 484 K HA -0.387 3.946 4.320 0.022 0.000 0.305 484 K C -0.950 175.658 176.600 0.015 0.000 1.363 484 K CA 1.007 57.310 56.287 0.027 0.000 0.927 484 K CB -2.820 29.700 32.500 0.034 0.000 1.355 484 K HN -0.294 7.780 8.250 0.003 0.177 0.466 485 A N -1.256 121.561 122.820 -0.004 0.000 2.548 485 A HA -0.222 4.262 4.320 -0.004 -0.166 0.247 485 A C 0.401 177.968 177.584 -0.029 0.000 1.067 485 A CA 0.907 52.932 52.037 -0.021 0.000 0.757 485 A CB 0.774 19.746 19.000 -0.046 0.000 0.996 485 A HN -0.439 7.666 8.150 -0.000 0.045 0.504 486 L N 5.358 126.576 121.223 -0.009 0.000 2.433 486 L HA 0.036 4.381 4.340 0.008 0.000 0.275 486 L C 1.544 178.398 176.870 -0.026 0.000 1.128 486 L CA -0.271 54.568 54.840 -0.002 0.000 0.875 486 L CB -0.137 41.931 42.059 0.016 0.000 1.171 486 L HN 0.113 8.691 8.230 0.003 -0.346 0.463 487 V N 6.231 126.136 119.914 -0.016 0.000 2.626 487 V HA -0.368 3.706 4.120 -0.077 0.000 0.252 487 V C -0.502 175.572 176.094 -0.033 0.000 1.067 487 V CA 2.591 64.872 62.300 -0.032 0.000 1.081 487 V CB 0.273 32.109 31.823 0.023 0.000 0.686 487 V HN 0.421 8.618 8.190 0.012 0.000 0.468 488 N N -4.942 113.755 118.700 -0.005 0.000 2.203 488 N HA 0.102 4.843 4.740 0.002 0.000 0.207 488 N C -0.099 175.425 175.510 0.022 0.000 1.130 488 N CA -0.567 52.488 53.050 0.009 0.000 0.861 488 N CB 0.028 38.528 38.487 0.023 0.000 1.005 488 N HN -0.305 8.051 8.380 0.006 0.027 0.507 489 T N 4.784 119.352 114.554 0.023 0.000 2.908 489 T HA -0.075 4.311 4.350 0.060 0.000 0.301 489 T C -0.623 174.171 174.700 0.158 0.000 1.019 489 T CA 2.211 64.361 62.100 0.083 0.000 1.152 489 T CB 0.750 69.689 68.868 0.119 0.000 0.966 489 T HN -0.693 7.545 8.240 -0.005 0.000 0.540 490 T N 2.594 117.205 114.554 0.095 0.000 2.869 490 T HA 0.048 4.589 4.350 0.090 -0.137 0.295 490 T C -0.121 174.546 174.700 -0.055 0.000 0.987 490 T CA -0.990 61.133 62.100 0.038 0.000 1.109 490 T CB 1.257 70.099 68.868 -0.043 0.000 0.932 490 T HN -0.135 8.136 8.240 0.052 0.000 0.518 491 G N 2.439 111.065 108.800 -0.290 0.000 3.286 491 G HA2 0.193 4.052 3.960 -0.376 0.000 0.166 491 G HA3 0.193 3.384 3.960 -1.271 0.006 0.166 491 G C -2.234 172.409 174.900 -0.428 0.000 1.155 491 G CA -1.663 43.078 45.100 -0.597 0.000 0.871 491 G HN -0.117 8.027 8.290 -0.244 0.000 0.637 492 Y N 1.633 121.521 120.300 -0.686 0.000 2.717 492 Y HA -0.232 4.233 4.550 -0.270 -0.078 0.330 492 Y C 0.857 176.524 175.900 -0.389 0.000 1.217 492 Y CA 1.054 58.880 58.100 -0.456 0.000 1.506 492 Y CB -0.054 38.120 38.460 -0.476 0.000 1.268 492 Y HN 0.016 7.815 8.280 -0.802 0.000 0.561 493 Q N 4.297 123.574 119.800 -0.872 0.000 2.481 493 Q HA -0.576 3.307 4.340 -0.762 0.000 0.258 493 Q C -0.575 175.094 176.000 -0.551 0.000 0.961 493 Q CA 1.373 56.712 55.803 -0.774 0.000 1.121 493 Q CB -1.967 26.320 28.738 -0.753 0.000 1.503 493 Q HN 0.955 8.711 8.270 -0.857 0.000 0.544 494 N N -6.864 111.583 118.700 -0.421 0.000 2.693 494 N HA -0.406 4.283 4.740 -0.249 -0.099 0.249 494 N C -0.831 174.479 175.510 -0.332 0.000 1.119 494 N CA 1.385 54.249 53.050 -0.311 0.000 0.717 494 N CB -0.944 37.389 38.487 -0.258 0.000 1.071 494 N HN 0.061 8.180 8.380 -0.393 0.025 0.555 495 D N -0.293 119.861 120.400 -0.410 0.000 2.425 495 D HA -0.009 4.158 4.640 -0.788 0.000 0.247 495 D C -0.140 176.123 176.300 -0.061 0.000 1.147 495 D CA 1.316 55.060 54.000 -0.426 0.000 0.879 495 D CB 0.742 41.306 40.800 -0.393 0.000 1.179 495 D HN -0.247 7.708 8.370 -0.449 0.146 0.456 496 S N 3.426 119.185 115.700 0.098 0.000 2.632 496 S HA 0.568 5.370 4.470 0.197 -0.214 0.267 496 S C 0.001 174.642 174.600 0.067 0.000 1.276 496 S CA -1.782 56.523 58.200 0.175 0.000 0.998 496 S CB 0.088 63.403 63.200 0.191 0.000 0.953 496 S HN -0.445 7.971 8.310 0.177 0.000 0.547 497 P HA -0.182 4.106 4.420 -0.220 0.000 0.217 497 P C 0.951 178.227 177.300 -0.040 0.000 1.148 497 P CA 2.764 65.728 63.100 -0.226 0.000 0.828 497 P CB 0.055 31.580 31.700 -0.291 0.000 0.783 498 L N -3.376 117.841 121.223 -0.010 0.000 2.046 498 L HA -0.371 3.965 4.340 -0.007 0.000 0.208 498 L C 1.258 178.118 176.870 -0.017 0.000 1.077 498 L CA 3.252 58.083 54.840 -0.014 0.000 0.747 498 L CB -0.509 41.525 42.059 -0.040 0.000 0.896 498 L HN -0.016 8.199 8.230 -0.008 0.011 0.432 499 H N -0.208 118.839 119.070 -0.037 0.000 2.319 499 H HA -0.448 4.081 4.556 -0.045 0.000 0.299 499 H C 2.133 177.402 175.328 -0.100 0.000 1.092 499 H CA 5.342 61.337 56.048 -0.088 0.000 1.302 499 H CB -0.315 29.346 29.762 -0.168 0.000 1.373 499 H HN -0.606 7.714 8.280 0.199 0.080 0.497 500 D N -1.440 119.004 120.400 0.075 0.000 2.117 500 D HA -0.332 4.331 4.640 0.037 0.000 0.197 500 D C 1.948 178.307 176.300 0.099 0.000 0.987 500 D CA 3.581 57.623 54.000 0.070 0.000 0.829 500 D CB -0.139 40.728 40.800 0.111 0.000 0.961 500 D HN -0.646 7.781 8.370 0.095 0.000 0.460 501 A N -0.203 122.676 122.820 0.098 0.000 1.873 501 A HA -0.167 4.458 4.320 0.275 -0.140 0.215 501 A C 1.708 179.333 177.584 0.069 0.000 1.186 501 A CA 2.872 54.993 52.037 0.141 0.000 0.616 501 A CB -0.382 18.682 19.000 0.107 0.000 0.823 501 A HN -0.260 7.931 8.150 0.068 0.000 0.442 502 A N -1.025 121.815 122.820 0.033 0.000 1.845 502 A HA -0.303 4.023 4.320 0.010 0.000 0.215 502 A C 2.312 179.908 177.584 0.021 0.000 1.195 502 A CA 2.584 54.632 52.037 0.018 0.000 0.616 502 A CB -0.793 18.215 19.000 0.013 0.000 0.832 502 A HN 0.098 8.263 8.150 0.026 0.000 0.443 503 K N -1.972 118.455 120.400 0.045 0.000 2.097 503 K HA -0.324 4.276 4.320 0.170 -0.177 0.214 503 K C 1.250 177.847 176.600 -0.004 0.000 1.052 503 K CA 2.951 59.276 56.287 0.062 0.000 0.932 503 K CB -0.016 32.479 32.500 -0.007 0.000 0.716 503 K HN 0.094 8.364 8.250 0.033 0.000 0.455 504 N N -3.757 114.893 118.700 -0.084 0.000 2.251 504 N HA 0.062 4.706 4.740 -0.161 0.000 0.217 504 N C -0.262 174.917 175.510 -0.551 0.000 1.124 504 N CA -0.463 52.433 53.050 -0.255 0.000 0.843 504 N CB 0.239 38.613 38.487 -0.188 0.000 1.024 504 N HN -0.730 7.612 8.380 -0.049 0.008 0.501 505 G N -1.271 107.349 108.800 -0.300 0.000 2.179 505 G HA2 -0.433 3.462 3.960 -0.109 0.000 0.257 505 G HA3 -0.433 3.404 3.960 -0.204 0.000 0.257 505 G C -0.010 174.757 174.900 -0.222 0.000 1.010 505 G CA 1.040 46.004 45.100 -0.227 0.000 0.736 505 G HN 0.013 8.032 8.290 -0.155 0.178 0.513 506 H N 1.201 120.277 119.070 0.010 0.000 2.982 506 H HA 0.218 4.779 4.556 0.008 0.000 0.261 506 H C 0.018 175.354 175.328 0.012 0.000 1.603 506 H CA -1.491 54.561 56.048 0.008 0.000 1.398 506 H CB -2.426 27.336 29.762 0.000 0.000 1.693 506 H HN 0.073 8.204 8.280 -0.211 0.023 0.535 507 V N -0.201 119.771 119.914 0.097 0.000 2.427 507 V HA -0.306 3.845 4.120 0.052 0.000 0.248 507 V C 0.957 177.089 176.094 0.064 0.000 1.051 507 V CA 3.747 66.084 62.300 0.062 0.000 1.048 507 V CB 0.285 32.132 31.823 0.039 0.000 0.666 507 V HN -0.859 7.380 8.190 0.082 0.000 0.456 508 D N 0.860 121.304 120.400 0.073 0.000 2.117 508 D HA -0.230 4.441 4.640 0.052 0.000 0.197 508 D C 2.137 178.474 176.300 0.062 0.000 0.987 508 D CA 3.354 57.390 54.000 0.061 0.000 0.829 508 D CB -0.967 39.867 40.800 0.056 0.000 0.961 508 D HN 0.097 8.518 8.370 0.086 0.000 0.460 509 I N -0.605 120.008 120.570 0.071 0.000 2.315 509 I HA -0.507 3.690 4.170 0.045 0.000 0.248 509 I C 1.652 177.804 176.117 0.058 0.000 1.117 509 I CA 3.843 65.178 61.300 0.057 0.000 1.404 509 I CB -0.060 37.969 38.000 0.048 0.000 1.071 509 I HN -0.393 7.874 8.210 0.094 0.000 0.419 510 V N 1.140 121.093 119.914 0.065 0.000 2.287 510 V HA -0.695 3.448 4.120 0.038 0.000 0.248 510 V C 1.614 177.735 176.094 0.045 0.000 1.053 510 V CA 5.218 67.546 62.300 0.047 0.000 1.027 510 V CB -0.474 31.372 31.823 0.039 0.000 0.646 510 V HN 0.031 8.269 8.190 0.081 0.000 0.447 511 K N -1.048 119.381 120.400 0.048 0.000 2.063 511 K HA -0.392 3.951 4.320 0.039 0.000 0.208 511 K C 2.433 179.074 176.600 0.068 0.000 1.048 511 K CA 3.637 59.953 56.287 0.048 0.000 0.928 511 K CB -0.278 32.247 32.500 0.042 0.000 0.713 511 K HN -0.179 8.100 8.250 0.050 0.000 0.442 512 L N 0.374 121.648 121.223 0.085 0.000 2.056 512 L HA -0.223 4.212 4.340 0.157 0.000 0.207 512 L C 2.234 179.218 176.870 0.189 0.000 1.078 512 L CA 2.808 57.732 54.840 0.140 0.000 0.749 512 L CB -0.237 41.891 42.059 0.115 0.000 0.901 512 L HN -0.104 8.094 8.230 0.072 0.075 0.433 513 L N -1.202 120.085 121.223 0.107 0.000 2.005 513 L HA -0.491 3.902 4.340 0.087 0.000 0.207 513 L C 2.354 179.291 176.870 0.112 0.000 1.072 513 L CA 3.470 58.364 54.840 0.090 0.000 0.744 513 L CB -0.451 41.627 42.059 0.032 0.000 0.895 513 L HN 0.259 8.348 8.230 0.073 0.185 0.433 514 L N -2.206 119.062 121.223 0.074 0.000 2.079 514 L HA -0.362 4.006 4.340 0.046 0.000 0.210 514 L C 3.093 179.995 176.870 0.053 0.000 1.081 514 L CA 3.018 57.890 54.840 0.053 0.000 0.752 514 L CB -0.612 41.464 42.059 0.030 0.000 0.896 514 L HN 0.251 8.516 8.230 0.059 0.000 0.433 515 S N 0.368 116.106 115.700 0.064 0.000 2.474 515 S HA -0.246 4.205 4.470 -0.032 0.000 0.235 515 S C 0.751 175.296 174.600 -0.091 0.000 0.997 515 S CA 3.022 61.217 58.200 -0.009 0.000 0.949 515 S CB -0.368 62.822 63.200 -0.016 0.000 0.766 515 S HN -0.156 8.126 8.310 0.089 0.081 0.517 516 Y N 0.289 120.587 120.300 -0.004 0.000 2.468 516 Y HA 0.003 4.549 4.550 -0.006 0.000 0.268 516 Y C -0.738 175.158 175.900 -0.006 0.000 1.177 516 Y CA 0.296 58.393 58.100 -0.006 0.000 1.265 516 Y CB 0.314 38.770 38.460 -0.006 0.000 1.103 516 Y HN -0.693 7.585 8.280 0.261 0.159 0.522 517 G N -2.387 106.467 108.800 0.090 0.000 2.131 517 G HA2 -0.356 3.620 3.960 0.026 0.000 0.223 517 G HA3 -0.356 3.634 3.960 0.048 0.000 0.223 517 G C -0.643 174.288 174.900 0.051 0.000 0.990 517 G CA -0.283 44.848 45.100 0.052 0.000 0.671 517 G HN -0.360 7.780 8.290 0.071 0.193 0.521 518 A N -0.001 122.855 122.820 0.059 0.000 2.540 518 A HA -0.225 4.302 4.320 0.033 -0.188 0.239 518 A C 0.077 177.674 177.584 0.022 0.000 1.061 518 A CA 0.222 52.280 52.037 0.035 0.000 0.758 518 A CB 0.820 19.837 19.000 0.028 0.000 0.991 518 A HN -0.504 7.694 8.150 0.080 0.000 0.502 519 S N 4.539 120.251 115.700 0.019 0.000 2.430 519 S HA -0.052 4.426 4.470 0.014 0.000 0.282 519 S C 1.177 175.778 174.600 0.001 0.000 1.186 519 S CA 0.607 58.816 58.200 0.015 0.000 1.060 519 S CB 0.367 63.582 63.200 0.024 0.000 0.966 519 S HN 0.482 9.241 8.310 0.023 -0.436 0.501 520 R N 7.966 128.464 120.500 -0.004 0.000 2.105 520 R HA -0.328 3.994 4.340 -0.030 0.000 0.239 520 R C 0.092 176.375 176.300 -0.028 0.000 1.135 520 R CA 3.041 59.130 56.100 -0.018 0.000 0.967 520 R CB 0.196 30.491 30.300 -0.009 0.000 0.861 520 R HN 0.482 8.753 8.270 0.002 0.000 0.442 521 N N -4.794 113.902 118.700 -0.006 0.000 2.275 521 N HA 0.061 4.797 4.740 -0.007 0.000 0.236 521 N C -1.598 173.933 175.510 0.035 0.000 1.154 521 N CA -0.931 52.122 53.050 0.006 0.000 0.866 521 N CB -0.110 38.384 38.487 0.012 0.000 1.093 521 N HN -0.338 8.030 8.380 0.003 0.014 0.515 522 A N 0.329 123.175 122.820 0.044 0.000 2.555 522 A HA -0.124 4.245 4.320 0.083 0.000 0.233 522 A C -1.516 176.197 177.584 0.215 0.000 1.060 522 A CA 1.095 53.199 52.037 0.110 0.000 0.759 522 A CB 0.618 19.697 19.000 0.133 0.000 0.995 522 A HN -0.550 7.455 8.150 0.020 0.157 0.506 523 V N -4.117 115.911 119.914 0.190 0.000 2.604 523 V HA 0.744 5.271 4.120 0.334 -0.206 0.305 523 V C -0.891 175.239 176.094 0.059 0.000 1.043 523 V CA -2.535 59.881 62.300 0.193 0.000 0.888 523 V CB 2.917 34.805 31.823 0.109 0.000 0.995 523 V HN -0.091 8.170 8.190 0.118 0.000 0.429 524 N N 2.947 121.622 118.700 -0.041 0.000 2.381 524 N HA 0.099 4.839 4.740 -0.283 -0.170 0.289 524 N C 1.908 177.281 175.510 -0.229 0.000 1.288 524 N CA -1.333 51.565 53.050 -0.255 0.000 0.960 524 N CB 1.299 39.532 38.487 -0.423 0.000 1.116 524 N HN -0.240 8.203 8.380 0.105 0.000 0.557 525 I N -5.608 114.693 120.570 -0.450 0.000 2.530 525 I HA -0.215 3.776 4.170 -0.298 0.000 0.257 525 I C 0.486 176.364 176.117 -0.398 0.000 1.179 525 I CA 2.782 63.789 61.300 -0.489 0.000 1.440 525 I CB -0.405 37.203 38.000 -0.653 0.000 1.087 525 I HN 0.158 7.924 8.210 -0.571 0.102 0.440 526 F N -0.221 119.708 119.950 -0.035 0.000 2.797 526 F HA 0.201 4.721 4.527 -0.012 0.000 0.302 526 F C 0.893 176.702 175.800 0.015 0.000 1.130 526 F CA -0.904 57.095 58.000 -0.002 0.000 1.387 526 F CB -0.510 38.506 39.000 0.026 0.000 1.107 526 F HN -0.451 7.763 8.300 -0.450 -0.184 0.577 527 G N -1.228 107.650 108.800 0.129 0.000 2.166 527 G HA2 -0.478 3.526 3.960 0.075 0.000 0.260 527 G HA3 -0.478 3.536 3.960 0.091 0.000 0.260 527 G C -0.760 174.235 174.900 0.159 0.000 0.986 527 G CA 0.744 45.910 45.100 0.110 0.000 0.683 527 G HN -0.055 8.075 8.290 0.036 0.182 0.527 528 L N -0.663 120.710 121.223 0.252 0.000 2.350 528 L HA -0.010 4.522 4.340 0.167 -0.092 0.275 528 L C -0.061 177.079 176.870 0.451 0.000 1.099 528 L CA -0.082 54.931 54.840 0.287 0.000 0.808 528 L CB 0.765 43.000 42.059 0.292 0.000 1.149 528 L HN -0.620 7.999 8.230 0.307 -0.205 0.442 529 R N 2.207 122.884 120.500 0.294 0.000 2.549 529 R HA 0.700 5.396 4.340 0.228 -0.219 0.267 529 R C -0.437 175.911 176.300 0.080 0.000 1.045 529 R CA -2.431 53.775 56.100 0.178 0.000 1.115 529 R CB -0.691 29.641 30.300 0.053 0.000 1.121 529 R HN 0.858 9.722 8.270 0.166 -0.495 0.543 530 P HA -0.248 4.068 4.420 -0.174 0.000 0.217 530 P C 0.921 178.251 177.300 0.049 0.000 1.151 530 P CA 2.929 65.883 63.100 -0.244 0.000 0.849 530 P CB -0.120 31.392 31.700 -0.313 0.000 0.787 531 V N -4.322 115.599 119.914 0.012 0.000 2.626 531 V HA -0.415 3.718 4.120 0.022 0.000 0.252 531 V C 0.569 176.672 176.094 0.015 0.000 1.067 531 V CA 2.734 65.045 62.300 0.018 0.000 1.081 531 V CB -0.159 31.662 31.823 -0.003 0.000 0.686 531 V HN 0.117 8.283 8.190 -0.022 0.012 0.468 532 D N 0.181 120.583 120.400 0.004 0.000 2.392 532 D HA -0.119 4.448 4.640 -0.122 0.000 0.228 532 D C 0.472 176.573 176.300 -0.332 0.000 1.003 532 D CA 2.250 56.161 54.000 -0.148 0.000 0.917 532 D CB -0.316 40.370 40.800 -0.191 0.000 0.890 532 D HN -0.274 8.006 8.370 0.050 0.120 0.532 533 Y N -3.098 117.216 120.300 0.023 0.000 2.584 533 Y HA 0.044 4.610 4.550 0.026 0.000 0.254 533 Y C -1.206 174.696 175.900 0.004 0.000 1.177 533 Y CA -0.502 57.615 58.100 0.028 0.000 1.216 533 Y CB 1.002 39.501 38.460 0.065 0.000 1.172 533 Y HN -0.489 7.733 8.280 0.206 0.182 0.529 534 T N -1.499 113.097 114.554 0.070 0.000 2.909 534 T HA 0.233 4.608 4.350 0.042 0.000 0.299 534 T C -1.538 173.164 174.700 0.003 0.000 1.073 534 T CA -1.356 60.766 62.100 0.036 0.000 0.999 534 T CB 1.897 70.784 68.868 0.032 0.000 1.098 534 T HN -0.706 7.496 8.240 0.030 0.056 0.477 535 D N 3.100 123.499 120.400 -0.001 0.000 2.503 535 D HA 0.163 4.796 4.640 -0.012 0.000 0.218 535 D C -1.286 175.011 176.300 -0.006 0.000 1.183 535 D CA -0.121 53.874 54.000 -0.008 0.000 0.827 535 D CB 1.237 42.030 40.800 -0.012 0.000 1.034 535 D HN 0.067 8.439 8.370 0.003 0.000 0.510 536 D N 1.833 122.231 120.400 -0.003 0.000 2.383 536 D HA -0.053 4.585 4.640 -0.004 0.000 0.252 536 D C 0.926 177.225 176.300 -0.002 0.000 1.166 536 D CA 0.347 54.345 54.000 -0.003 0.000 0.879 536 D CB 1.478 42.275 40.800 -0.005 0.000 1.164 536 D HN -0.627 7.743 8.370 -0.001 0.000 0.462 537 E N 6.057 126.256 120.200 -0.002 0.000 2.150 537 E HA -0.313 4.036 4.350 -0.002 0.000 0.193 537 E C 2.340 178.941 176.600 0.001 0.000 0.985 537 E CA 3.328 59.727 56.400 -0.001 0.000 0.814 537 E CB -0.184 29.515 29.700 -0.001 0.000 0.752 537 E HN 0.572 8.931 8.360 -0.002 0.000 0.466 538 S N -0.721 114.981 115.700 0.002 0.000 2.368 538 S HA -0.238 4.235 4.470 0.005 0.000 0.225 538 S C 2.370 176.973 174.600 0.005 0.000 1.030 538 S CA 2.960 61.163 58.200 0.005 0.000 0.999 538 S CB -0.368 62.836 63.200 0.006 0.000 0.844 538 S HN 0.069 8.449 8.310 0.002 -0.069 0.459 539 M N 2.485 122.088 119.600 0.004 0.000 2.132 539 M HA -0.275 4.210 4.480 0.008 0.000 0.263 539 M C 1.423 177.725 176.300 0.003 0.000 1.065 539 M CA 2.292 57.595 55.300 0.005 0.000 1.122 539 M CB -0.180 32.422 32.600 0.003 0.000 1.365 539 M HN -0.277 8.272 8.290 0.002 -0.258 0.411 540 K N -1.056 119.345 120.400 0.001 0.000 2.063 540 K HA -0.426 3.893 4.320 -0.001 0.000 0.208 540 K C 2.442 179.041 176.600 -0.001 0.000 1.048 540 K CA 3.486 59.773 56.287 -0.001 0.000 0.928 540 K CB -0.349 32.150 32.500 -0.003 0.000 0.713 540 K HN 0.120 8.371 8.250 0.001 0.000 0.442 541 S N -2.311 113.389 115.700 0.001 0.000 2.419 541 S HA -0.227 4.243 4.470 0.000 0.000 0.233 541 S C 1.003 175.604 174.600 0.002 0.000 1.016 541 S CA 2.809 61.010 58.200 0.001 0.000 0.974 541 S CB -0.447 62.755 63.200 0.002 0.000 0.786 541 S HN -0.100 8.210 8.310 0.001 0.000 0.492 542 L N -1.571 119.654 121.223 0.004 0.000 2.240 542 L HA -0.065 4.278 4.340 0.005 0.000 0.211 542 L C 1.031 177.902 176.870 0.001 0.000 1.106 542 L CA 0.716 55.559 54.840 0.005 0.000 0.793 542 L CB -0.226 41.838 42.059 0.009 0.000 0.927 542 L HN -0.770 7.337 8.230 0.004 0.125 0.446 543 L N -5.069 116.153 121.223 -0.002 0.000 2.590 543 L HA 0.015 4.351 4.340 -0.008 0.000 0.227 543 L C -0.256 176.611 176.870 -0.006 0.000 1.099 543 L CA 0.312 55.148 54.840 -0.007 0.000 0.872 543 L CB 1.034 43.086 42.059 -0.012 0.000 1.088 543 L HN -0.764 7.343 8.230 -0.001 0.122 0.479 544 L N -2.634 118.587 121.223 -0.004 0.000 2.313 544 L HA 0.176 4.514 4.340 -0.004 0.000 0.268 544 L C -1.091 175.778 176.870 -0.002 0.000 1.010 544 L CA -0.923 53.914 54.840 -0.003 0.000 0.814 544 L CB 1.402 43.459 42.059 -0.004 0.000 1.304 544 L HN -0.511 7.717 8.230 -0.003 0.000 0.441 545 L N 0.000 121.222 121.223 -0.002 0.000 2.949 545 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 545 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 545 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 545 L HN 0.000 8.229 8.230 -0.002 0.000 0.502