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 1ivt_1_A DATA FIRST_RESID 428 DATA SEQUENCE SSFSQHARTS GRVAVEEVDE EGKFVRLRNK SNEDQSMGNW QIKRQNGDDP DATA SEQUENCE LLTYRFPPKF TLKAGQVVTI WAAGAGATHS PPTDLVWKAQ NTWGCGNSLR DATA SEQUENCE TALINSTGEE VAMRKLVRSV TV 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 428 S HA 0.000 4.480 4.470 0.016 0.000 0.327 428 S C 0.000 174.624 174.600 0.040 0.000 1.055 428 S CA 0.000 58.212 58.200 0.021 0.000 1.107 428 S CB 0.000 63.229 63.200 0.048 0.000 0.593 429 S N 1.363 117.114 115.700 0.086 0.000 2.650 429 S HA 0.196 4.713 4.470 0.079 0.000 0.240 429 S C -1.709 173.012 174.600 0.202 0.000 1.007 429 S CA 0.072 58.337 58.200 0.109 0.000 0.984 429 S CB 0.868 64.124 63.200 0.095 0.000 0.910 429 S HN 0.047 8.423 8.310 0.111 0.000 0.509 430 F N 1.105 121.076 119.950 0.035 0.000 2.654 430 F HA 0.446 5.238 4.527 0.053 -0.233 0.314 430 F C -2.859 172.967 175.800 0.043 0.000 1.116 430 F CA -0.764 57.265 58.000 0.047 0.000 1.017 430 F CB 2.698 41.732 39.000 0.057 0.000 1.285 430 F HN -0.784 7.483 8.300 0.123 0.106 0.448 431 S N 4.062 119.304 115.700 -0.763 0.000 2.557 431 S HA 0.347 4.496 4.470 -0.534 0.000 0.291 431 S C -2.583 171.482 174.600 -0.891 0.000 1.116 431 S CA -1.600 56.227 58.200 -0.621 0.000 0.992 431 S CB 2.190 65.239 63.200 -0.252 0.000 1.028 431 S HN 0.508 8.412 8.310 -0.676 0.000 0.484 432 Q N 6.531 125.946 119.800 -0.641 0.000 2.271 432 Q HA 0.283 4.505 4.340 -0.195 0.000 0.258 432 Q C -1.200 174.772 176.000 -0.047 0.000 0.936 432 Q CA -0.422 55.209 55.803 -0.288 0.000 0.909 432 Q CB 1.504 30.180 28.738 -0.103 0.000 1.253 432 Q HN 0.261 8.249 8.270 -0.471 0.000 0.440 433 H N 6.759 125.790 119.070 -0.064 0.000 2.961 433 H HA 0.378 4.905 4.556 -0.049 0.000 0.371 433 H C -2.498 172.820 175.328 -0.016 0.000 1.190 433 H CA -0.486 55.536 56.048 -0.044 0.000 1.138 433 H CB 3.756 33.487 29.762 -0.052 0.000 1.816 433 H HN 0.312 8.684 8.280 0.153 0.000 0.551 434 A N 2.776 125.204 122.820 -0.653 0.000 2.606 434 A HA 0.278 4.367 4.320 -0.502 -0.070 0.293 434 A C -2.290 174.858 177.584 -0.726 0.000 1.082 434 A CA -0.229 51.462 52.037 -0.576 0.000 0.685 434 A CB 3.454 22.330 19.000 -0.206 0.000 1.284 434 A HN 0.481 8.170 8.150 -0.768 0.000 0.408 435 R N -0.686 119.576 120.500 -0.397 0.000 2.668 435 R HA 0.367 4.585 4.340 -0.203 0.000 0.272 435 R C -2.214 174.021 176.300 -0.108 0.000 1.019 435 R CA -0.892 55.081 56.100 -0.211 0.000 0.894 435 R CB 3.487 33.737 30.300 -0.084 0.000 1.228 435 R HN 0.979 8.988 8.270 -0.251 0.110 0.460 436 T N 1.629 116.135 114.554 -0.079 0.000 2.907 436 T HA 0.612 5.011 4.350 -0.068 -0.090 0.292 436 T C -0.392 174.281 174.700 -0.044 0.000 1.043 436 T CA -1.485 60.578 62.100 -0.061 0.000 1.003 436 T CB 2.226 71.062 68.868 -0.053 0.000 1.084 436 T HN 0.029 8.224 8.240 -0.076 0.000 0.483 437 S N 2.290 117.964 115.700 -0.042 0.000 2.436 437 S HA -0.036 4.417 4.470 -0.028 0.000 0.228 437 S C 0.750 175.339 174.600 -0.018 0.000 1.014 437 S CA 1.629 59.812 58.200 -0.030 0.000 0.950 437 S CB 0.947 64.129 63.200 -0.031 0.000 0.784 437 S HN 0.867 9.056 8.310 -0.053 0.089 0.504 438 G N 0.511 109.303 108.800 -0.014 0.000 2.163 438 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.207 438 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.207 438 G C 0.132 175.034 174.900 0.004 0.000 2.263 438 G CA 0.313 45.409 45.100 -0.007 0.000 1.616 438 G HN 0.121 8.401 8.290 -0.016 0.000 0.521 439 R N 2.941 123.447 120.500 0.012 0.000 2.395 439 R HA -0.162 4.385 4.340 0.025 -0.192 0.203 439 R C -0.695 175.634 176.300 0.049 0.000 1.076 439 R CA 0.942 57.058 56.100 0.027 0.000 1.059 439 R CB -0.710 29.606 30.300 0.026 0.000 0.860 439 R HN 0.272 8.546 8.270 0.008 0.000 0.476 440 V N -4.533 115.403 119.914 0.037 0.000 2.969 440 V HA 0.397 4.732 4.120 0.075 -0.170 0.304 440 V C -2.385 173.714 176.094 0.008 0.000 1.192 440 V CA -1.614 60.715 62.300 0.048 0.000 0.962 440 V CB 4.459 36.313 31.823 0.052 0.000 1.045 440 V HN -0.797 7.365 8.190 0.016 0.037 0.428 441 A N 3.668 126.493 122.820 0.008 0.000 2.486 441 A HA 0.621 4.918 4.320 -0.037 0.000 0.300 441 A C -2.147 175.424 177.584 -0.022 0.000 1.048 441 A CA -1.387 50.638 52.037 -0.019 0.000 0.696 441 A CB 3.911 22.901 19.000 -0.016 0.000 1.278 441 A HN 1.013 9.182 8.150 0.031 0.000 0.405 442 V N 2.255 122.138 119.914 -0.053 0.000 2.313 442 V HA 0.068 4.161 4.120 -0.045 0.000 0.252 442 V C -0.706 175.360 176.094 -0.047 0.000 1.112 442 V CA 0.235 62.499 62.300 -0.060 0.000 0.984 442 V CB -1.421 30.344 31.823 -0.096 0.000 1.157 442 V HN 0.550 8.699 8.190 -0.070 0.000 0.493 443 E N 7.397 127.584 120.200 -0.021 0.000 2.057 443 E HA -0.052 4.287 4.350 -0.018 0.000 0.190 443 E C 0.256 176.855 176.600 -0.000 0.000 0.969 443 E CA 1.250 57.644 56.400 -0.009 0.000 0.812 443 E CB 1.083 30.785 29.700 0.004 0.000 0.777 443 E HN -0.216 8.138 8.360 -0.010 0.000 0.455 444 E N 0.769 120.976 120.200 0.012 0.000 2.149 444 E HA 0.328 4.696 4.350 0.029 0.000 0.255 444 E C -1.757 174.864 176.600 0.034 0.000 0.888 444 E CA -1.779 54.641 56.400 0.032 0.000 0.742 444 E CB 0.787 30.517 29.700 0.050 0.000 1.164 444 E HN -0.486 7.881 8.360 0.012 0.000 0.422 445 V N 0.945 120.871 119.914 0.020 0.000 2.347 445 V HA 0.387 4.483 4.120 -0.039 0.000 0.280 445 V C -1.017 175.096 176.094 0.032 0.000 1.021 445 V CA -1.670 60.630 62.300 -0.001 0.000 0.847 445 V CB 0.774 32.590 31.823 -0.013 0.000 0.990 445 V HN 0.459 8.662 8.190 0.021 0.000 0.444 446 D N 8.509 128.917 120.400 0.013 0.000 2.473 446 D HA 0.298 4.956 4.640 0.029 0.000 0.226 446 D C -0.239 175.995 176.300 -0.111 0.000 1.089 446 D CA -0.903 53.092 54.000 -0.008 0.000 0.883 446 D CB 1.549 42.404 40.800 0.092 0.000 1.029 446 D HN 0.579 8.939 8.370 -0.017 0.000 0.517 447 E N 3.739 123.910 120.200 -0.048 0.000 2.785 447 E HA -0.396 3.970 4.350 0.027 0.000 0.285 447 E C 0.541 176.984 176.600 -0.262 0.000 1.006 447 E CA 2.130 58.485 56.400 -0.075 0.000 0.996 447 E CB 0.205 29.880 29.700 -0.041 0.000 1.025 447 E HN -0.031 8.336 8.360 0.012 0.000 0.467 448 E N -0.350 119.616 120.200 -0.390 0.000 2.805 448 E HA -0.372 3.343 4.350 -1.058 0.000 0.266 448 E C -0.693 175.119 176.600 -1.313 0.000 1.092 448 E CA 1.146 57.049 56.400 -0.828 0.000 0.781 448 E CB -1.590 27.774 29.700 -0.559 0.000 1.379 448 E HN 0.785 9.001 8.360 -0.240 0.000 0.433 449 G N -7.892 100.298 108.800 -1.017 0.000 2.165 449 G HA2 -0.420 3.554 3.960 0.023 0.000 0.226 449 G HA3 -0.420 2.685 3.960 -1.424 0.000 0.226 449 G C 0.357 175.099 174.900 -0.263 0.000 1.035 449 G CA 0.180 44.847 45.100 -0.722 0.000 0.744 449 G HN 0.106 8.047 8.290 -0.498 0.050 0.501 450 K N 0.640 120.833 120.400 -0.345 0.000 2.020 450 K HA -0.039 3.959 4.320 -0.537 0.000 0.206 450 K C -0.569 175.520 176.600 -0.852 0.000 1.038 450 K CA 3.069 58.947 56.287 -0.683 0.000 0.947 450 K CB 1.054 33.004 32.500 -0.918 0.000 0.744 450 K HN -0.316 7.721 8.250 -0.356 0.000 0.442 451 F N -7.898 112.140 119.950 0.147 0.000 2.686 451 F HA 0.226 4.883 4.527 0.217 0.000 0.311 451 F C -2.103 173.495 175.800 -0.336 0.000 1.128 451 F CA -1.304 56.723 58.000 0.046 0.000 0.946 451 F CB 2.503 41.570 39.000 0.112 0.000 1.336 451 F HN -0.427 7.567 8.300 -0.512 0.000 0.457 452 V N 0.146 119.858 119.914 -0.337 0.000 2.313 452 V HA 0.189 4.131 4.120 -0.297 0.000 0.278 452 V C -1.724 174.349 176.094 -0.036 0.000 1.017 452 V CA -0.335 61.742 62.300 -0.372 0.000 0.823 452 V CB 1.419 32.771 31.823 -0.785 0.000 1.010 452 V HN 0.160 8.286 8.190 -0.106 0.000 0.443 453 R N 7.289 127.806 120.500 0.029 0.000 2.202 453 R HA 0.250 4.632 4.340 0.071 0.000 0.334 453 R C -2.198 174.121 176.300 0.031 0.000 1.036 453 R CA -1.026 55.105 56.100 0.052 0.000 0.878 453 R CB 1.559 31.891 30.300 0.054 0.000 1.067 453 R HN 0.809 8.997 8.270 0.024 0.097 0.457 454 L N 6.481 127.741 121.223 0.062 0.000 2.313 454 L HA 0.618 5.119 4.340 0.043 -0.136 0.283 454 L C -2.306 174.618 176.870 0.090 0.000 1.013 454 L CA -1.445 53.442 54.840 0.079 0.000 0.816 454 L CB 3.644 45.787 42.059 0.141 0.000 1.236 454 L HN 0.704 8.987 8.230 0.089 0.000 0.419 455 R N 4.523 125.067 120.500 0.072 0.000 2.854 455 R HA 0.583 5.090 4.340 0.073 -0.124 0.271 455 R C -2.181 174.163 176.300 0.073 0.000 0.994 455 R CA -1.864 54.275 56.100 0.065 0.000 0.945 455 R CB 4.207 34.531 30.300 0.039 0.000 1.194 455 R HN 0.686 8.989 8.270 0.055 0.000 0.476 456 N N 3.007 121.748 118.700 0.069 0.000 2.801 456 N HA 0.207 5.098 4.740 0.079 -0.103 0.235 456 N C -0.321 175.212 175.510 0.038 0.000 1.069 456 N CA -0.898 52.191 53.050 0.065 0.000 0.946 456 N CB 0.398 38.926 38.487 0.069 0.000 1.212 456 N HN -0.043 8.374 8.380 0.062 0.000 0.509 457 K N 4.792 125.208 120.400 0.028 0.000 2.025 457 K HA -0.235 4.094 4.320 0.015 0.000 0.207 457 K C 0.339 176.945 176.600 0.011 0.000 1.049 457 K CA 2.027 58.323 56.287 0.015 0.000 0.933 457 K CB 0.283 32.787 32.500 0.006 0.000 0.714 457 K HN 0.079 8.347 8.250 0.030 0.000 0.438 458 S N -2.410 113.296 115.700 0.011 0.000 2.652 458 S HA 0.038 4.511 4.470 0.005 0.000 0.270 458 S C -0.044 174.562 174.600 0.011 0.000 1.243 458 S CA -1.537 56.667 58.200 0.008 0.000 0.999 458 S CB 0.879 64.082 63.200 0.005 0.000 0.973 458 S HN 0.034 8.274 8.310 0.012 0.078 0.544 459 N N 1.522 120.226 118.700 0.006 0.000 3.052 459 N HA 0.000 4.743 4.740 0.005 0.000 0.302 459 N C -1.660 173.851 175.510 0.002 0.000 1.332 459 N CA -0.286 52.766 53.050 0.004 0.000 1.129 459 N CB -0.845 37.642 38.487 0.001 0.000 1.436 459 N HN 0.265 8.648 8.380 0.004 0.000 0.536 460 E N 0.817 121.021 120.200 0.006 0.000 2.191 460 E HA 0.126 4.474 4.350 -0.002 0.000 0.263 460 E C -1.815 174.788 176.600 0.005 0.000 0.881 460 E CA -1.247 55.156 56.400 0.004 0.000 0.757 460 E CB 2.827 32.532 29.700 0.009 0.000 1.147 460 E HN -0.735 7.551 8.360 0.012 0.081 0.414 461 D N 4.721 125.114 120.400 -0.012 0.000 2.349 461 D HA -0.142 4.650 4.640 -0.034 -0.173 0.266 461 D C -0.692 175.590 176.300 -0.030 0.000 1.293 461 D CA 1.013 54.993 54.000 -0.034 0.000 0.926 461 D CB 0.079 40.843 40.800 -0.060 0.000 1.090 461 D HN 0.177 8.537 8.370 -0.016 0.000 0.502 462 Q N 4.712 124.505 119.800 -0.012 0.000 2.293 462 Q HA 0.274 4.625 4.340 0.018 0.000 0.261 462 Q C -0.047 175.936 176.000 -0.029 0.000 0.960 462 Q CA -1.355 54.465 55.803 0.028 0.000 0.882 462 Q CB 1.716 30.522 28.738 0.112 0.000 1.275 462 Q HN -0.367 7.896 8.270 -0.011 0.000 0.445 463 S N 7.010 122.697 115.700 -0.022 0.000 2.670 463 S HA -0.069 4.394 4.470 -0.163 -0.091 0.328 463 S C 0.801 175.327 174.600 -0.124 0.000 1.179 463 S CA 1.416 59.570 58.200 -0.077 0.000 1.194 463 S CB -1.065 62.123 63.200 -0.021 0.000 1.359 463 S HN 0.550 8.868 8.310 0.014 0.000 0.555 464 M N 4.565 123.955 119.600 -0.350 0.000 2.682 464 M HA -0.011 3.480 4.480 -1.649 0.000 0.235 464 M C 1.292 177.517 176.300 -0.125 0.000 1.114 464 M CA 1.565 56.364 55.300 -0.834 0.000 1.053 464 M CB -1.345 30.424 32.600 -1.385 0.000 1.599 464 M HN 0.049 8.161 8.290 -0.296 0.000 0.520 465 G N 0.153 109.000 108.800 0.078 0.000 2.572 465 G HA2 -0.146 4.098 3.960 0.251 0.000 0.216 465 G HA3 -0.146 3.879 3.960 0.137 0.018 0.216 465 G C -0.172 174.838 174.900 0.183 0.000 1.133 465 G CA 0.803 46.007 45.100 0.173 0.000 0.791 465 G HN -0.030 8.197 8.290 0.015 0.072 0.538 466 N N -0.648 118.155 118.700 0.172 0.000 2.251 466 N HA 0.093 4.936 4.740 0.172 0.000 0.217 466 N C -1.254 174.443 175.510 0.311 0.000 1.124 466 N CA -0.477 52.694 53.050 0.202 0.000 0.843 466 N CB 0.697 39.271 38.487 0.144 0.000 1.024 466 N HN -0.470 7.934 8.380 0.118 0.046 0.501 467 W N -1.359 119.945 121.300 0.006 0.000 2.253 467 W HA 0.240 5.139 4.660 -0.128 -0.315 0.348 467 W C -0.703 175.780 176.519 -0.060 0.000 1.229 467 W CA -1.823 55.447 57.345 -0.125 0.000 1.335 467 W CB 1.021 30.184 29.460 -0.495 0.000 1.165 467 W HN -0.949 7.432 8.180 0.435 0.060 0.631 468 Q N -3.007 116.788 119.800 -0.008 0.000 2.284 468 Q HA 0.570 5.066 4.340 0.043 -0.130 0.269 468 Q C -1.421 174.483 176.000 -0.161 0.000 1.026 468 Q CA -0.846 54.938 55.803 -0.032 0.000 0.831 468 Q CB 4.191 32.916 28.738 -0.021 0.000 1.322 468 Q HN 0.120 8.260 8.270 -0.216 0.000 0.419 469 I N 4.101 124.609 120.570 -0.104 0.000 2.359 469 I HA 0.284 4.369 4.170 -0.142 0.000 0.294 469 I C -1.677 174.420 176.117 -0.033 0.000 0.987 469 I CA -1.660 59.607 61.300 -0.055 0.000 1.225 469 I CB 0.773 38.859 38.000 0.143 0.000 1.366 469 I HN 0.899 9.072 8.210 -0.062 0.000 0.466 470 K N 5.226 125.614 120.400 -0.019 0.000 2.477 470 K HA 0.604 4.978 4.320 -0.063 -0.092 0.255 470 K C -1.939 174.670 176.600 0.015 0.000 0.952 470 K CA -1.676 54.593 56.287 -0.031 0.000 0.826 470 K CB 3.795 36.266 32.500 -0.048 0.000 1.331 470 K HN 1.013 9.252 8.250 -0.018 0.000 0.437 471 R N -0.766 119.732 120.500 -0.004 0.000 2.673 471 R HA 0.595 5.097 4.340 0.029 -0.145 0.281 471 R C -2.139 174.145 176.300 -0.027 0.000 0.991 471 R CA -1.047 55.059 56.100 0.009 0.000 0.896 471 R CB 4.647 34.957 30.300 0.017 0.000 1.201 471 R HN 0.771 8.911 8.270 -0.033 0.111 0.457 472 Q N 2.283 122.056 119.800 -0.045 0.000 2.316 472 Q HA 0.323 4.636 4.340 -0.045 0.000 0.264 472 Q C -2.068 173.870 176.000 -0.103 0.000 0.987 472 Q CA -1.679 54.089 55.803 -0.059 0.000 0.852 472 Q CB 3.837 32.544 28.738 -0.052 0.000 1.287 472 Q HN 0.108 8.350 8.270 -0.048 0.000 0.448 473 N N 6.473 125.112 118.700 -0.102 0.000 2.479 473 N HA 0.208 4.806 4.740 -0.236 0.000 0.261 473 N C 0.104 175.552 175.510 -0.104 0.000 0.979 473 N CA -0.338 52.624 53.050 -0.147 0.000 0.930 473 N CB 2.380 40.801 38.487 -0.110 0.000 1.172 473 N HN -0.378 7.961 8.380 -0.068 0.000 0.499 474 G N 5.729 114.460 108.800 -0.116 0.000 2.692 474 G HA2 -0.539 3.516 3.960 -0.077 0.000 0.339 474 G HA3 -0.539 3.582 3.960 -0.062 -0.198 0.339 474 G C -1.368 173.502 174.900 -0.049 0.000 1.226 474 G CA 2.166 47.221 45.100 -0.074 0.000 0.979 474 G HN 0.446 8.640 8.290 -0.160 0.000 0.549 475 D N 1.561 121.941 120.400 -0.034 0.000 2.599 475 D HA 0.205 4.830 4.640 -0.024 0.000 0.249 475 D C -0.633 175.657 176.300 -0.017 0.000 1.313 475 D CA -0.873 53.113 54.000 -0.023 0.000 0.815 475 D CB 0.511 41.302 40.800 -0.016 0.000 1.077 475 D HN 0.244 8.596 8.370 -0.031 0.000 0.492 476 D N 2.584 122.971 120.400 -0.022 0.000 2.509 476 D HA 0.352 4.989 4.640 -0.006 0.000 0.275 476 D C -1.501 174.793 176.300 -0.010 0.000 1.189 476 D CA -1.190 52.802 54.000 -0.013 0.000 1.098 476 D CB -0.245 40.548 40.800 -0.013 0.000 1.177 476 D HN -0.033 8.127 8.370 -0.034 0.189 0.599 477 P HA 0.205 4.629 4.420 0.006 0.000 0.279 477 P C -2.000 175.301 177.300 0.003 0.000 1.252 477 P CA -0.603 62.501 63.100 0.007 0.000 0.811 477 P CB 0.859 32.573 31.700 0.022 0.000 1.035 478 L N 1.630 122.859 121.223 0.009 0.000 2.282 478 L HA 0.153 4.489 4.340 -0.006 0.000 0.287 478 L C -0.455 176.429 176.870 0.023 0.000 1.075 478 L CA -1.510 53.334 54.840 0.007 0.000 0.839 478 L CB -1.151 40.910 42.059 0.004 0.000 1.219 478 L HN 0.126 8.364 8.230 0.014 0.000 0.434 479 L N 6.905 128.136 121.223 0.015 0.000 2.334 479 L HA 0.519 4.899 4.340 0.067 0.000 0.270 479 L C -1.914 174.930 176.870 -0.044 0.000 1.018 479 L CA -1.056 53.795 54.840 0.018 0.000 0.811 479 L CB 3.769 45.842 42.059 0.023 0.000 1.271 479 L HN 0.078 8.307 8.230 -0.002 0.000 0.443 480 T N 3.273 117.768 114.554 -0.099 0.000 2.889 480 T HA 0.329 4.692 4.350 -0.175 -0.118 0.315 480 T C -2.124 172.313 174.700 -0.439 0.000 1.291 480 T CA -0.532 61.465 62.100 -0.171 0.000 1.028 480 T CB 2.452 71.280 68.868 -0.067 0.000 1.235 480 T HN -0.240 7.960 8.240 -0.065 0.000 0.491 481 Y N 6.513 126.393 120.300 -0.699 0.000 2.364 481 Y HA 0.254 3.954 4.550 -1.417 0.000 0.340 481 Y C -2.212 173.602 175.900 -0.143 0.000 0.975 481 Y CA -1.944 55.608 58.100 -0.912 0.000 1.089 481 Y CB 2.523 40.379 38.460 -1.007 0.000 1.192 481 Y HN 0.947 9.083 8.280 -0.241 0.000 0.454 482 R N 6.710 127.247 120.500 0.061 0.000 2.368 482 R HA 0.161 4.542 4.340 0.069 0.000 0.302 482 R C -0.661 175.618 176.300 -0.035 0.000 1.002 482 R CA -2.066 54.075 56.100 0.067 0.000 0.929 482 R CB 0.974 31.370 30.300 0.160 0.000 1.073 482 R HN 0.372 8.858 8.270 0.359 0.000 0.464 483 F N 4.192 124.065 119.950 -0.129 0.000 2.380 483 F HA 0.213 4.663 4.527 -0.129 0.000 0.321 483 F C -1.148 174.676 175.800 0.039 0.000 1.103 483 F CA -2.414 55.547 58.000 -0.066 0.000 1.067 483 F CB 0.640 39.645 39.000 0.007 0.000 1.265 483 F HN -0.336 8.151 8.300 0.312 0.000 0.517 484 P HA 0.348 4.814 4.420 0.076 0.000 0.297 484 P C -1.713 175.658 177.300 0.119 0.000 1.319 484 P CA -2.399 60.747 63.100 0.077 0.000 0.810 484 P CB -0.270 31.443 31.700 0.021 0.000 0.947 485 P HA 0.053 4.639 4.420 0.109 -0.101 0.261 485 P C -0.850 176.500 177.300 0.082 0.000 1.297 485 P CA 0.542 63.699 63.100 0.095 0.000 0.757 485 P CB -0.627 31.118 31.700 0.074 0.000 1.149 486 K N -2.746 117.714 120.400 0.100 0.000 2.365 486 K HA 0.010 4.362 4.320 0.055 0.000 0.195 486 K C 0.357 177.014 176.600 0.094 0.000 1.079 486 K CA 0.346 56.685 56.287 0.087 0.000 0.979 486 K CB 1.106 33.656 32.500 0.084 0.000 0.929 486 K HN -0.114 8.107 8.250 0.120 0.101 0.523 487 F N 2.165 122.105 119.950 -0.018 0.000 2.370 487 F HA 0.141 4.643 4.527 -0.040 0.000 0.319 487 F C -2.061 173.686 175.800 -0.089 0.000 1.129 487 F CA -0.276 57.695 58.000 -0.049 0.000 1.109 487 F CB 2.081 41.054 39.000 -0.044 0.000 1.262 487 F HN -0.719 7.727 8.300 0.243 0.000 0.534 488 T N 5.725 119.535 114.554 -1.241 0.000 2.971 488 T HA 0.135 4.351 4.350 -0.555 -0.199 0.304 488 T C -1.798 172.191 174.700 -1.185 0.000 1.038 488 T CA -0.358 61.215 62.100 -0.878 0.000 1.007 488 T CB 2.690 71.290 68.868 -0.448 0.000 1.055 488 T HN -0.126 6.812 8.240 -2.171 0.000 0.451 489 L N 5.823 126.752 121.223 -0.490 0.000 2.371 489 L HA 0.150 4.695 4.340 -0.070 -0.247 0.272 489 L C -0.977 175.816 176.870 -0.128 0.000 1.124 489 L CA -1.414 53.336 54.840 -0.149 0.000 0.816 489 L CB 1.845 43.901 42.059 -0.004 0.000 1.129 489 L HN 0.806 8.741 8.230 -0.324 0.101 0.448 490 K N 4.416 124.779 120.400 -0.061 0.000 2.156 490 K HA 0.150 4.626 4.320 -0.072 -0.199 0.271 490 K C 0.414 177.009 176.600 -0.008 0.000 0.995 490 K CA -2.396 53.864 56.287 -0.045 0.000 0.890 490 K CB 0.989 33.473 32.500 -0.026 0.000 1.073 490 K HN -0.790 7.705 8.250 -0.014 -0.253 0.454 491 A N 4.434 127.248 122.820 -0.011 0.000 2.802 491 A HA -0.365 4.128 4.320 0.007 -0.169 0.291 491 A C 1.156 178.743 177.584 0.005 0.000 1.609 491 A CA 1.225 53.263 52.037 -0.000 0.000 1.132 491 A CB -2.089 16.907 19.000 -0.007 0.000 0.930 491 A HN 0.639 8.964 8.150 -0.024 -0.189 0.583 492 G N 2.838 111.647 108.800 0.015 0.000 2.272 492 G HA2 -0.456 3.700 3.960 0.024 0.000 0.280 492 G HA3 -0.456 3.512 3.960 0.013 0.000 0.280 492 G C -0.942 173.971 174.900 0.021 0.000 1.067 492 G CA -0.157 44.954 45.100 0.018 0.000 0.902 492 G HN 0.541 9.216 8.290 0.021 -0.372 0.500 493 Q N -1.122 118.696 119.800 0.030 0.000 2.166 493 Q HA 0.370 4.728 4.340 0.031 0.000 0.226 493 Q C -1.398 174.633 176.000 0.052 0.000 0.989 493 Q CA -1.893 53.934 55.803 0.040 0.000 0.966 493 Q CB 2.181 30.947 28.738 0.047 0.000 1.173 493 Q HN 0.004 8.217 8.270 0.034 0.078 0.509 494 V N -1.202 118.745 119.914 0.054 0.000 2.815 494 V HA 0.439 4.705 4.120 0.063 -0.108 0.314 494 V C -0.628 175.505 176.094 0.067 0.000 1.064 494 V CA -1.218 61.116 62.300 0.056 0.000 0.952 494 V CB 2.303 34.148 31.823 0.036 0.000 1.020 494 V HN -0.030 8.190 8.190 0.051 0.000 0.439 495 V N 4.343 124.300 119.914 0.072 0.000 3.159 495 V HA 0.396 4.541 4.120 0.041 0.000 0.308 495 V C -2.414 173.733 176.094 0.089 0.000 1.190 495 V CA -2.060 60.279 62.300 0.065 0.000 1.037 495 V CB 5.427 37.276 31.823 0.045 0.000 1.060 495 V HN 0.963 9.201 8.190 0.079 0.000 0.437 496 T N 7.388 122.006 114.554 0.108 0.000 2.949 496 T HA 0.434 5.011 4.350 0.145 -0.140 0.300 496 T C -1.634 173.223 174.700 0.262 0.000 0.988 496 T CA -0.186 62.001 62.100 0.146 0.000 0.993 496 T CB 1.449 70.359 68.868 0.070 0.000 0.984 496 T HN -0.066 8.231 8.240 0.096 0.000 0.442 497 I N 5.510 126.300 120.570 0.366 0.000 2.530 497 I HA 0.386 5.050 4.170 0.578 -0.148 0.297 497 I C -1.979 174.617 176.117 0.798 0.000 1.011 497 I CA -0.926 60.726 61.300 0.588 0.000 1.107 497 I CB 2.868 41.273 38.000 0.674 0.000 1.285 497 I HN 0.078 8.463 8.210 0.291 0.000 0.436 498 W N 3.230 124.733 121.300 0.337 0.000 2.669 498 W HA 0.190 5.026 4.660 0.293 0.000 0.450 498 W C -2.795 173.875 176.519 0.252 0.000 0.979 498 W CA -0.449 57.074 57.345 0.296 0.000 1.254 498 W CB 4.569 34.203 29.460 0.289 0.000 1.432 498 W HN 0.942 9.525 8.180 0.673 0.000 0.625 499 A N -1.617 121.170 122.820 -0.054 0.000 2.276 499 A HA 0.558 4.797 4.320 -0.135 0.000 0.316 499 A C 0.115 177.694 177.584 -0.009 0.000 1.229 499 A CA -0.976 50.971 52.037 -0.151 0.000 0.851 499 A CB 1.454 20.248 19.000 -0.343 0.000 1.165 499 A HN 0.605 8.766 8.150 0.017 0.000 0.513 500 A N 4.970 127.773 122.820 -0.028 0.000 2.038 500 A HA -0.344 3.967 4.320 -0.015 0.000 0.224 500 A C 0.349 177.927 177.584 -0.009 0.000 1.190 500 A CA 2.626 54.643 52.037 -0.034 0.000 0.668 500 A CB -0.084 18.853 19.000 -0.105 0.000 0.820 500 A HN 0.230 8.350 8.150 -0.050 0.000 0.474 501 G N -5.405 103.389 108.800 -0.010 0.000 4.100 501 G HA2 0.181 4.147 3.960 0.010 0.000 0.294 501 G HA3 0.181 4.129 3.960 -0.020 0.000 0.294 501 G C -0.551 174.352 174.900 0.006 0.000 1.040 501 G CA -0.556 44.542 45.100 -0.003 0.000 0.829 501 G HN -0.540 7.576 8.290 -0.025 0.158 0.505 502 A N 0.883 123.726 122.820 0.038 0.000 2.251 502 A HA 0.297 4.590 4.320 -0.046 0.000 0.209 502 A C -0.295 177.377 177.584 0.147 0.000 1.187 502 A CA -0.645 51.412 52.037 0.032 0.000 0.823 502 A CB 0.015 19.044 19.000 0.049 0.000 0.846 502 A HN -0.060 8.127 8.150 0.062 0.000 0.486 503 G N -4.140 104.765 108.800 0.175 0.000 2.176 503 G HA2 -0.310 3.730 3.960 0.133 0.000 0.232 503 G HA3 -0.310 3.812 3.960 0.270 0.000 0.232 503 G C -0.842 174.205 174.900 0.245 0.000 0.986 503 G CA -0.213 45.017 45.100 0.216 0.000 0.643 503 G HN 0.060 8.348 8.290 0.117 0.072 0.522 504 A N -0.180 122.802 122.820 0.269 0.000 2.301 504 A HA 0.288 4.684 4.320 0.126 0.000 0.312 504 A C -1.160 176.505 177.584 0.135 0.000 1.182 504 A CA -0.655 51.505 52.037 0.206 0.000 0.826 504 A CB 1.505 20.701 19.000 0.326 0.000 1.134 504 A HN -0.296 7.957 8.150 0.272 0.061 0.501 505 T N 2.015 116.625 114.554 0.094 0.000 2.899 505 T HA 0.100 4.502 4.350 0.087 0.000 0.284 505 T C -0.500 174.275 174.700 0.124 0.000 1.004 505 T CA -1.588 60.563 62.100 0.085 0.000 1.043 505 T CB 1.731 70.626 68.868 0.045 0.000 1.013 505 T HN 0.017 8.413 8.240 0.066 -0.117 0.518 506 H N 6.630 125.709 119.070 0.015 0.000 3.157 506 H HA -0.108 4.459 4.556 0.018 0.000 0.260 506 H C -0.800 174.529 175.328 0.003 0.000 1.232 506 H CA 0.482 56.533 56.048 0.006 0.000 1.488 506 H CB -0.279 29.474 29.762 -0.015 0.000 1.548 506 H HN 0.272 8.663 8.280 0.184 0.000 0.487 507 S N 7.661 123.276 115.700 -0.141 0.000 2.606 507 S HA 0.448 4.795 4.470 -0.205 0.000 0.156 507 S C -2.361 172.166 174.600 -0.121 0.000 1.308 507 S CA -2.014 56.098 58.200 -0.148 0.000 1.228 507 S CB 0.812 63.976 63.200 -0.060 0.000 1.568 507 S HN 0.385 8.703 8.310 0.013 0.000 0.397 508 P HA 0.241 4.628 4.420 -0.127 -0.043 0.269 508 P C -1.674 175.552 177.300 -0.124 0.000 1.215 508 P CA -0.739 62.276 63.100 -0.142 0.000 0.780 508 P CB -0.068 31.545 31.700 -0.145 0.000 0.898 509 P HA 0.263 4.467 4.420 -0.358 0.000 0.236 509 P C -0.638 176.486 177.300 -0.293 0.000 1.749 509 P CA -0.552 62.349 63.100 -0.333 0.000 0.994 509 P CB 0.525 31.983 31.700 -0.403 0.000 1.599 510 T N -6.281 108.197 114.554 -0.127 0.000 2.987 510 T HA 0.091 4.405 4.350 -0.059 0.000 0.248 510 T C -1.251 173.449 174.700 0.000 0.000 0.997 510 T CA -0.510 61.556 62.100 -0.057 0.000 1.013 510 T CB 1.893 70.742 68.868 -0.033 0.000 1.077 510 T HN -0.559 7.511 8.240 -0.106 0.107 0.483 511 D N 3.023 123.436 120.400 0.021 0.000 2.402 511 D HA 0.572 5.501 4.640 0.130 -0.211 0.252 511 D C -2.382 174.006 176.300 0.148 0.000 1.294 511 D CA -0.665 53.390 54.000 0.091 0.000 0.948 511 D CB 1.994 42.826 40.800 0.053 0.000 1.202 511 D HN -0.127 8.118 8.370 -0.014 0.116 0.561 512 L N 5.260 126.643 121.223 0.266 0.000 2.272 512 L HA 0.353 4.853 4.340 0.266 0.000 0.284 512 L C -1.871 175.229 176.870 0.383 0.000 1.045 512 L CA -1.662 53.387 54.840 0.348 0.000 0.842 512 L CB -0.454 41.889 42.059 0.474 0.000 1.224 512 L HN 0.755 9.172 8.230 0.312 0.000 0.430 513 V N 5.152 125.222 119.914 0.261 0.000 2.383 513 V HA 0.344 4.792 4.120 0.192 -0.212 0.275 513 V C -1.427 174.641 176.094 -0.043 0.000 1.036 513 V CA -1.476 60.916 62.300 0.153 0.000 0.889 513 V CB 1.953 33.874 31.823 0.162 0.000 0.985 513 V HN 0.273 8.645 8.190 0.304 0.000 0.459 514 W N 8.518 129.602 121.300 -0.360 0.000 2.448 514 W HA 0.279 4.493 4.660 -0.742 0.000 0.339 514 W C -1.555 174.755 176.519 -0.347 0.000 1.124 514 W CA -0.747 56.252 57.345 -0.577 0.000 1.262 514 W CB 3.181 32.208 29.460 -0.721 0.000 1.251 514 W HN 0.703 8.916 8.180 0.054 0.000 0.597 515 K N 5.238 125.107 120.400 -0.884 0.000 2.141 515 K HA -0.158 3.879 4.320 -0.471 0.000 0.202 515 K C 0.229 176.381 176.600 -0.746 0.000 1.045 515 K CA 2.178 58.006 56.287 -0.765 0.000 0.971 515 K CB -0.265 31.806 32.500 -0.715 0.000 0.795 515 K HN 0.157 7.597 8.250 -1.349 0.000 0.459 516 A N -1.536 120.566 122.820 -1.197 0.000 2.216 516 A HA -0.067 4.025 4.320 -0.379 0.000 0.214 516 A C -0.272 177.261 177.584 -0.085 0.000 1.160 516 A CA 1.325 53.070 52.037 -0.487 0.000 0.725 516 A CB -0.289 18.545 19.000 -0.277 0.000 0.784 516 A HN -0.393 6.273 8.150 -2.474 0.000 0.472 517 Q N -4.126 115.662 119.800 -0.020 0.000 2.340 517 Q HA 0.195 4.538 4.340 0.005 0.000 0.276 517 Q C -1.544 174.444 176.000 -0.020 0.000 1.048 517 Q CA -0.965 54.861 55.803 0.039 0.000 0.832 517 Q CB 2.828 31.631 28.738 0.108 0.000 1.373 517 Q HN -0.523 7.597 8.270 -0.135 0.069 0.409 518 N N -1.323 117.355 118.700 -0.037 0.000 2.353 518 N HA -0.042 4.737 4.740 -0.063 -0.076 0.185 518 N C 0.154 175.631 175.510 -0.056 0.000 1.098 518 N CA 0.879 53.898 53.050 -0.052 0.000 0.872 518 N CB 1.213 39.670 38.487 -0.050 0.000 0.970 518 N HN 0.354 8.720 8.380 -0.025 0.000 0.467 519 T N -2.062 112.466 114.554 -0.043 0.000 2.654 519 T HA -0.041 4.238 4.350 -0.118 0.000 0.243 519 T C -1.954 172.801 174.700 0.092 0.000 2.213 519 T CA -0.164 61.897 62.100 -0.065 0.000 0.955 519 T CB 0.565 69.349 68.868 -0.140 0.000 2.347 519 T HN -0.537 7.700 8.240 -0.004 0.000 0.371 520 W N 0.698 121.978 121.300 -0.034 0.000 2.443 520 W HA 0.603 5.252 4.660 -0.018 0.000 0.303 520 W C -1.092 175.419 176.519 -0.014 0.000 0.991 520 W CA -2.377 54.960 57.345 -0.013 0.000 1.522 520 W CB -0.971 28.499 29.460 0.017 0.000 1.315 520 W HN 0.084 8.142 8.180 -0.204 0.000 0.419 521 G N -1.109 107.784 108.800 0.155 0.000 2.776 521 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.209 521 G HA3 -0.220 3.763 3.960 0.038 0.000 0.209 521 G C -0.873 174.087 174.900 0.100 0.000 1.145 521 G CA 0.796 45.935 45.100 0.065 0.000 0.791 521 G HN 0.458 8.834 8.290 0.143 0.000 0.530 522 C N -1.161 118.256 119.300 0.194 0.000 3.046 522 C HA 0.121 4.673 4.460 0.153 0.000 0.388 522 C C -1.728 173.398 174.990 0.227 0.000 1.041 522 C CA 0.579 59.698 59.018 0.168 0.000 1.241 522 C CB 0.686 28.481 27.740 0.090 0.000 1.638 522 C HN -0.593 7.726 8.230 0.289 0.084 0.539 523 G N 5.155 114.083 108.800 0.212 0.000 2.667 523 G HA2 0.216 4.187 3.960 0.019 0.000 0.294 523 G HA3 0.216 4.218 3.960 0.071 0.000 0.294 523 G C -1.689 173.258 174.900 0.079 0.000 1.467 523 G CA -0.329 44.830 45.100 0.098 0.000 0.852 523 G HN -0.289 8.119 8.290 0.196 0.000 0.521 524 N N 0.082 118.784 118.700 0.003 0.000 2.724 524 N HA 0.149 4.927 4.740 0.064 0.000 0.226 524 N C -1.235 174.280 175.510 0.008 0.000 1.030 524 N CA 0.148 53.212 53.050 0.024 0.000 1.038 524 N CB 1.458 39.953 38.487 0.013 0.000 1.475 524 N HN 0.377 8.727 8.380 -0.049 0.000 0.472 525 S N 0.211 115.878 115.700 -0.056 0.000 2.756 525 S HA 0.531 5.126 4.470 -0.035 -0.147 0.303 525 S C -1.616 172.884 174.600 -0.167 0.000 1.135 525 S CA -0.656 57.501 58.200 -0.072 0.000 1.066 525 S CB 1.697 64.868 63.200 -0.047 0.000 1.008 525 S HN -0.598 7.667 8.310 -0.075 0.000 0.482 526 L N 4.892 125.965 121.223 -0.250 0.000 2.333 526 L HA 0.500 4.625 4.340 -0.358 0.000 0.280 526 L C -1.299 175.457 176.870 -0.189 0.000 1.004 526 L CA -0.623 53.983 54.840 -0.390 0.000 0.820 526 L CB 2.594 44.081 42.059 -0.954 0.000 1.247 526 L HN 0.969 9.089 8.230 -0.183 0.000 0.416 527 R N 4.024 124.443 120.500 -0.135 0.000 2.409 527 R HA 0.487 4.811 4.340 -0.027 0.000 0.313 527 R C -1.336 174.951 176.300 -0.021 0.000 0.953 527 R CA -0.743 55.323 56.100 -0.058 0.000 0.849 527 R CB 2.817 33.080 30.300 -0.062 0.000 1.171 527 R HN 0.365 8.541 8.270 -0.157 0.000 0.458 528 T N 7.029 121.603 114.554 0.032 0.000 2.829 528 T HA 0.677 5.216 4.350 0.105 -0.126 0.280 528 T C -1.959 172.753 174.700 0.021 0.000 0.999 528 T CA -0.849 61.301 62.100 0.083 0.000 0.983 528 T CB 2.459 71.421 68.868 0.156 0.000 0.968 528 T HN 0.870 9.135 8.240 0.042 0.000 0.446 529 A N 5.419 128.239 122.820 -0.000 0.000 2.589 529 A HA 0.567 4.952 4.320 -0.090 -0.120 0.296 529 A C -3.255 174.251 177.584 -0.130 0.000 1.062 529 A CA -0.887 51.106 52.037 -0.072 0.000 0.686 529 A CB 3.950 22.907 19.000 -0.071 0.000 1.282 529 A HN 0.874 9.043 8.150 0.032 0.000 0.404 530 L N 1.132 122.204 121.223 -0.251 0.000 2.307 530 L HA 0.710 4.926 4.340 -0.406 -0.120 0.282 530 L C -2.103 174.492 176.870 -0.458 0.000 1.051 530 L CA -1.714 52.851 54.840 -0.458 0.000 0.804 530 L CB 3.027 44.649 42.059 -0.729 0.000 1.197 530 L HN 0.525 8.607 8.230 -0.247 0.000 0.431 531 I N 5.376 125.665 120.570 -0.469 0.000 2.315 531 I HA 0.155 4.272 4.170 -0.277 -0.112 0.291 531 I C -0.177 175.615 176.117 -0.543 0.000 1.006 531 I CA -2.940 58.145 61.300 -0.358 0.000 1.265 531 I CB -1.256 36.618 38.000 -0.211 0.000 1.387 531 I HN 0.833 8.753 8.210 -0.484 0.000 0.475 532 N N 7.144 125.609 118.700 -0.392 0.000 2.221 532 N HA -0.163 4.396 4.740 -0.452 -0.090 0.239 532 N C 1.797 177.337 175.510 0.049 0.000 1.328 532 N CA 0.370 53.272 53.050 -0.246 0.000 0.878 532 N CB 0.342 38.787 38.487 -0.070 0.000 1.083 532 N HN 0.557 8.674 8.380 -0.269 0.101 0.471 533 S N -3.210 112.645 115.700 0.257 0.000 2.603 533 S HA 0.000 4.792 4.470 0.379 -0.094 0.229 533 S C 0.281 174.958 174.600 0.128 0.000 0.972 533 S CA 1.937 60.293 58.200 0.260 0.000 0.935 533 S CB -0.140 63.180 63.200 0.200 0.000 0.769 533 S HN 0.133 8.713 8.310 0.250 -0.120 0.536 534 T N -5.160 109.438 114.554 0.075 0.000 3.130 534 T HA 0.260 4.639 4.350 0.049 0.000 0.288 534 T C 0.469 175.182 174.700 0.022 0.000 0.936 534 T CA -0.848 61.278 62.100 0.043 0.000 0.897 534 T CB 1.297 70.183 68.868 0.030 0.000 1.178 534 T HN -0.214 8.390 8.240 0.057 -0.330 0.543 535 G N 1.551 110.357 108.800 0.010 0.000 2.225 535 G HA2 -0.408 3.531 3.960 -0.036 0.000 0.264 535 G HA3 -0.408 3.548 3.960 -0.007 0.000 0.264 535 G C -1.143 173.736 174.900 -0.034 0.000 1.060 535 G CA 0.241 45.331 45.100 -0.017 0.000 0.833 535 G HN -0.255 8.082 8.290 0.019 -0.035 0.498 536 E N -0.170 120.002 120.200 -0.048 0.000 2.195 536 E HA 0.176 4.498 4.350 -0.046 0.000 0.271 536 E C -1.265 175.280 176.600 -0.091 0.000 0.923 536 E CA -1.660 54.707 56.400 -0.054 0.000 0.790 536 E CB 2.595 32.273 29.700 -0.038 0.000 1.155 536 E HN -0.279 8.396 8.360 -0.050 -0.345 0.402 537 E N 5.246 125.391 120.200 -0.092 0.000 2.299 537 E HA -0.116 4.275 4.350 -0.168 -0.142 0.272 537 E C 0.339 176.872 176.600 -0.112 0.000 1.043 537 E CA 1.066 57.394 56.400 -0.120 0.000 0.895 537 E CB 0.246 29.890 29.700 -0.094 0.000 1.011 537 E HN 0.586 8.904 8.360 -0.070 0.000 0.432 538 V N 0.179 120.001 119.914 -0.154 0.000 3.480 538 V HA 0.415 4.484 4.120 -0.085 0.000 0.263 538 V C -1.842 174.178 176.094 -0.123 0.000 1.442 538 V CA -0.242 61.985 62.300 -0.122 0.000 1.053 538 V CB 2.459 34.218 31.823 -0.107 0.000 0.846 538 V HN 0.069 8.128 8.190 -0.218 0.000 0.440 539 A N 0.892 123.611 122.820 -0.168 0.000 2.497 539 A HA 0.651 5.070 4.320 -0.105 -0.162 0.280 539 A C -2.646 174.851 177.584 -0.145 0.000 1.065 539 A CA -0.340 51.612 52.037 -0.142 0.000 0.781 539 A CB 2.212 21.137 19.000 -0.126 0.000 1.289 539 A HN -0.719 7.302 8.150 -0.216 0.000 0.415 540 M N 4.220 123.764 119.600 -0.094 0.000 2.456 540 M HA 0.702 5.258 4.480 -0.067 -0.116 0.324 540 M C -2.077 174.201 176.300 -0.036 0.000 1.124 540 M CA -0.902 54.367 55.300 -0.051 0.000 0.959 540 M CB 4.637 37.238 32.600 0.001 0.000 1.692 540 M HN 0.818 9.059 8.290 -0.082 0.000 0.444 541 R N 3.357 123.856 120.500 -0.002 0.000 2.561 541 R HA 0.500 4.853 4.340 0.021 0.000 0.297 541 R C -2.371 174.011 176.300 0.136 0.000 0.969 541 R CA -1.042 55.080 56.100 0.036 0.000 0.879 541 R CB 4.092 34.371 30.300 -0.035 0.000 1.178 541 R HN 0.975 9.135 8.270 -0.004 0.107 0.445 542 K N 6.151 126.703 120.400 0.254 0.000 2.427 542 K HA 0.630 5.162 4.320 0.102 -0.150 0.252 542 K C -2.686 174.038 176.600 0.205 0.000 0.931 542 K CA -0.944 55.451 56.287 0.180 0.000 0.793 542 K CB 4.263 36.801 32.500 0.064 0.000 1.211 542 K HN 0.721 9.046 8.250 0.308 0.110 0.426 543 L N 4.495 125.842 121.223 0.206 0.000 2.356 543 L HA 0.386 4.993 4.340 0.445 0.000 0.277 543 L C -2.069 174.959 176.870 0.264 0.000 0.996 543 L CA -0.651 54.426 54.840 0.396 0.000 0.822 543 L CB 3.524 45.966 42.059 0.639 0.000 1.256 543 L HN 0.741 9.032 8.230 0.102 0.000 0.413 544 V N 0.270 120.361 119.914 0.295 0.000 2.488 544 V HA 0.527 4.709 4.120 0.105 0.000 0.293 544 V C -2.196 174.055 176.094 0.260 0.000 1.027 544 V CA -0.926 61.462 62.300 0.146 0.000 0.862 544 V CB 0.779 32.608 31.823 0.010 0.000 1.008 544 V HN -0.010 8.362 8.190 0.304 0.000 0.428 545 R N 7.374 128.029 120.500 0.259 0.000 2.051 545 R HA 0.482 5.173 4.340 0.412 -0.104 0.121 545 R C -0.362 176.028 176.300 0.150 0.000 1.832 545 R CA -1.285 54.987 56.100 0.287 0.000 1.595 545 R CB 2.900 33.351 30.300 0.251 0.000 1.315 545 R HN 1.097 9.358 8.270 0.174 0.114 0.472 546 S N 2.808 118.574 115.700 0.110 0.000 2.519 546 S HA -0.176 4.336 4.470 0.069 0.000 0.310 546 S C -0.405 174.222 174.600 0.045 0.000 1.201 546 S CA 1.575 59.816 58.200 0.069 0.000 1.179 546 S CB -0.878 62.356 63.200 0.057 0.000 1.104 546 S HN 0.288 8.667 8.310 0.116 0.000 0.527 547 V N 3.122 123.058 119.914 0.037 0.000 6.358 547 V HA -0.235 3.896 4.120 0.018 0.000 0.342 547 V C -1.289 174.814 176.094 0.014 0.000 0.475 547 V CA 0.633 62.946 62.300 0.020 0.000 0.971 547 V CB -0.772 31.059 31.823 0.012 0.000 0.978 547 V HN 0.229 8.445 8.190 0.043 0.000 0.642 548 T N 5.209 119.772 114.554 0.015 0.000 2.815 548 T HA 0.344 4.689 4.350 -0.010 0.000 0.289 548 T C -0.306 174.389 174.700 -0.008 0.000 1.000 548 T CA -0.653 61.447 62.100 -0.000 0.000 0.958 548 T CB 0.986 69.856 68.868 0.004 0.000 0.944 548 T HN -0.054 8.199 8.240 0.022 0.000 0.442 549 V N 0.000 119.904 119.914 -0.017 0.000 2.409 549 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 549 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 549 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 549 V HN 0.000 8.177 8.190 -0.022 0.000 0.556