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 2fwu_1_A DATA FIRST_RESID 501 DATA SEQUENCE HAGIFTFEEP VTHVSESIGI MEVKVLRTSG ARGNVIVPYK TIEGTARGGG DATA SEQUENCE EDFEDTCGEL EFQNDEIVKT ISVKVIDDEE YEKNKTFFLE IGEPRLVEMS DATA SEQUENCE EKKGGFTITE EYDDKQPLTS KEEEERRIAE MGRPILGEHT KLEVIIEESY DATA SEQUENCE EFKSTVD 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 501 H HA 0.000 4.532 4.556 -0.039 0.000 0.296 501 H C 0.000 175.300 175.328 -0.047 0.000 0.993 501 H CA 0.000 56.017 56.048 -0.051 0.000 1.023 501 H CB 0.000 29.719 29.762 -0.072 0.000 1.292 502 A N -1.829 121.114 122.820 0.206 0.000 3.495 502 A HA 0.092 4.446 4.320 0.057 0.000 0.132 502 A C -2.483 175.125 177.584 0.040 0.000 1.316 502 A CA 0.447 52.551 52.037 0.111 0.000 1.328 502 A CB 0.623 19.695 19.000 0.120 0.000 1.062 502 A HN 0.088 8.367 8.150 0.216 0.000 0.486 503 G N -2.224 106.583 108.800 0.013 0.000 2.755 503 G HA2 0.284 3.970 3.960 -0.457 0.000 0.297 503 G HA3 0.284 4.119 3.960 -0.208 0.000 0.297 503 G C -2.902 171.703 174.900 -0.492 0.000 1.441 503 G CA 0.543 45.453 45.100 -0.318 0.000 0.964 503 G HN -0.202 8.217 8.290 0.213 0.000 0.540 504 I N 0.534 120.587 120.570 -0.861 0.000 2.466 504 I HA 0.166 4.049 4.170 -0.477 0.000 0.279 504 I C -1.612 173.982 176.117 -0.871 0.000 1.033 504 I CA -0.704 60.188 61.300 -0.681 0.000 1.123 504 I CB 1.409 39.094 38.000 -0.526 0.000 1.237 504 I HN 0.170 7.709 8.210 -1.118 0.000 0.460 505 F N 7.250 127.036 119.950 -0.273 0.000 2.434 505 F HA 0.692 5.220 4.527 -0.386 -0.233 0.355 505 F C -0.393 175.217 175.800 -0.318 0.000 1.115 505 F CA -1.792 56.008 58.000 -0.334 0.000 1.010 505 F CB 2.715 41.515 39.000 -0.334 0.000 1.234 505 F HN -0.019 8.118 8.300 -0.208 0.038 0.439 506 T N 3.033 117.456 114.554 -0.218 0.000 2.896 506 T HA 0.292 4.466 4.350 -0.294 0.000 0.297 506 T C -1.957 172.505 174.700 -0.396 0.000 1.108 506 T CA -1.478 60.436 62.100 -0.310 0.000 1.004 506 T CB 2.424 71.127 68.868 -0.274 0.000 1.159 506 T HN -0.139 7.972 8.240 -0.214 0.000 0.499 507 F N 2.478 122.254 119.950 -0.292 0.000 2.382 507 F HA 0.177 4.787 4.527 -0.062 -0.120 0.331 507 F C 0.383 176.062 175.800 -0.201 0.000 1.121 507 F CA 0.475 58.370 58.000 -0.176 0.000 1.183 507 F CB 0.663 39.620 39.000 -0.071 0.000 1.207 507 F HN 0.022 8.160 8.300 -0.270 0.000 0.555 508 E N 1.396 121.713 120.200 0.195 0.000 2.158 508 E HA -0.163 4.274 4.350 0.144 0.000 0.191 508 E C -0.631 176.152 176.600 0.305 0.000 0.982 508 E CA 1.549 58.061 56.400 0.186 0.000 0.823 508 E CB 1.195 30.979 29.700 0.141 0.000 0.766 508 E HN -0.094 8.416 8.360 0.250 0.000 0.468 509 E N -4.007 116.388 120.200 0.325 0.000 2.256 509 E HA 0.400 4.935 4.350 0.308 0.000 0.268 509 E C -1.928 174.839 176.600 0.278 0.000 0.877 509 E CA -3.407 53.165 56.400 0.286 0.000 0.757 509 E CB 1.195 30.995 29.700 0.166 0.000 1.183 509 E HN -0.422 8.111 8.360 0.314 0.016 0.418 510 P HA 0.161 4.928 4.420 0.209 -0.222 0.235 510 P C -1.711 175.614 177.300 0.042 0.000 1.177 510 P CA 0.354 63.559 63.100 0.175 0.000 0.785 510 P CB 0.979 32.750 31.700 0.118 0.000 0.885 511 V N -3.899 116.049 119.914 0.056 0.000 2.686 511 V HA 0.582 4.915 4.120 0.013 -0.205 0.306 511 V C -1.129 175.026 176.094 0.101 0.000 1.065 511 V CA -1.670 60.665 62.300 0.058 0.000 0.894 511 V CB 3.914 35.794 31.823 0.096 0.000 1.004 511 V HN -0.643 7.548 8.190 0.083 0.048 0.424 512 T N 5.587 120.183 114.554 0.070 0.000 2.886 512 T HA 0.407 4.950 4.350 0.211 -0.066 0.292 512 T C -1.931 172.838 174.700 0.114 0.000 1.012 512 T CA -2.425 59.751 62.100 0.127 0.000 0.982 512 T CB 2.172 71.074 68.868 0.056 0.000 1.018 512 T HN 0.724 8.953 8.240 -0.018 0.000 0.451 513 H N 7.041 126.177 119.070 0.110 0.000 2.504 513 H HA 0.799 5.597 4.556 0.024 -0.227 0.322 513 H C -0.613 174.819 175.328 0.175 0.000 1.055 513 H CA -1.165 54.973 56.048 0.150 0.000 1.231 513 H CB 1.827 31.726 29.762 0.227 0.000 1.417 513 H HN 0.337 8.886 8.280 0.448 0.000 0.472 514 V N 1.578 121.545 119.914 0.089 0.000 3.001 514 V HA 0.534 4.646 4.120 -0.013 0.000 0.314 514 V C -2.010 174.100 176.094 0.027 0.000 1.099 514 V CA -2.380 59.930 62.300 0.017 0.000 0.989 514 V CB 3.760 35.566 31.823 -0.030 0.000 1.040 514 V HN 0.622 8.788 8.190 -0.041 0.000 0.434 515 S N 0.713 116.421 115.700 0.013 0.000 2.617 515 S HA 0.511 5.238 4.470 0.074 -0.212 0.269 515 S C 1.200 175.811 174.600 0.019 0.000 1.292 515 S CA -0.882 57.339 58.200 0.036 0.000 1.010 515 S CB 1.143 64.359 63.200 0.026 0.000 0.944 515 S HN 0.231 8.524 8.310 -0.029 0.000 0.536 516 E N 4.927 125.143 120.200 0.026 0.000 2.481 516 E HA -0.065 4.302 4.350 0.028 0.000 0.195 516 E C -0.190 176.431 176.600 0.034 0.000 1.047 516 E CA 0.769 57.185 56.400 0.027 0.000 0.867 516 E CB 0.144 29.857 29.700 0.022 0.000 0.858 516 E HN 0.242 8.626 8.360 0.039 0.000 0.513 517 S N -2.564 113.154 115.700 0.031 0.000 2.614 517 S HA 0.044 4.529 4.470 0.027 0.000 0.230 517 S C -0.015 174.596 174.600 0.018 0.000 0.952 517 S CA -0.393 57.822 58.200 0.025 0.000 0.949 517 S CB 0.251 63.466 63.200 0.025 0.000 0.786 517 S HN -0.474 7.784 8.310 0.032 0.071 0.478 518 I N 0.335 120.917 120.570 0.020 0.000 2.783 518 I HA 0.137 4.309 4.170 0.004 0.000 0.312 518 I C -0.690 175.443 176.117 0.027 0.000 0.988 518 I CA -1.208 60.100 61.300 0.013 0.000 1.182 518 I CB 2.002 40.004 38.000 0.003 0.000 1.368 518 I HN -1.026 7.100 8.210 0.027 0.100 0.511 519 G N 4.170 112.983 108.800 0.022 0.000 2.664 519 G HA2 0.085 4.065 3.960 0.033 0.000 0.216 519 G HA3 0.085 4.057 3.960 0.019 0.000 0.216 519 G C -1.008 173.916 174.900 0.039 0.000 1.243 519 G CA 0.682 45.799 45.100 0.028 0.000 0.859 519 G HN 0.242 8.539 8.290 0.012 0.000 0.574 520 I N 1.626 122.214 120.570 0.030 0.000 2.378 520 I HA 0.668 5.105 4.170 0.052 -0.236 0.291 520 I C -0.428 175.709 176.117 0.033 0.000 0.992 520 I CA -2.321 59.001 61.300 0.037 0.000 1.154 520 I CB 1.369 39.384 38.000 0.025 0.000 1.315 520 I HN -0.389 7.832 8.210 0.019 0.000 0.448 521 M N 7.130 126.761 119.600 0.052 0.000 2.363 521 M HA 0.516 5.007 4.480 0.018 0.000 0.343 521 M C -1.669 174.656 176.300 0.042 0.000 1.165 521 M CA -1.470 53.855 55.300 0.042 0.000 1.046 521 M CB 2.432 35.066 32.600 0.057 0.000 1.648 521 M HN 0.764 9.099 8.290 0.074 0.000 0.452 522 E N 2.733 122.949 120.200 0.028 0.000 2.222 522 E HA 0.806 5.451 4.350 0.028 -0.278 0.267 522 E C -1.048 175.577 176.600 0.042 0.000 0.884 522 E CA -1.625 54.792 56.400 0.028 0.000 0.764 522 E CB 3.416 33.125 29.700 0.015 0.000 1.169 522 E HN 0.129 8.499 8.360 0.016 0.000 0.413 523 V N 2.998 122.949 119.914 0.062 0.000 2.604 523 V HA 0.206 4.382 4.120 0.094 0.000 0.305 523 V C -0.831 175.342 176.094 0.132 0.000 1.043 523 V CA -2.305 60.060 62.300 0.108 0.000 0.888 523 V CB 2.863 34.770 31.823 0.141 0.000 0.995 523 V HN -0.064 8.155 8.190 0.049 0.000 0.429 524 K N 5.935 126.418 120.400 0.138 0.000 2.276 524 K HA 0.353 4.910 4.320 0.090 -0.183 0.283 524 K C -0.648 176.037 176.600 0.142 0.000 1.044 524 K CA -0.918 55.441 56.287 0.119 0.000 0.944 524 K CB 0.332 32.888 32.500 0.094 0.000 1.012 524 K HN 0.386 8.718 8.250 0.136 0.000 0.472 525 V N 4.161 124.136 119.914 0.101 0.000 2.459 525 V HA 0.433 4.645 4.120 -0.055 -0.125 0.295 525 V C -1.211 174.934 176.094 0.085 0.000 1.029 525 V CA -1.926 60.400 62.300 0.044 0.000 0.874 525 V CB 1.406 33.280 31.823 0.085 0.000 0.985 525 V HN 0.260 8.513 8.190 0.104 0.000 0.438 526 L N 5.761 126.976 121.223 -0.014 0.000 2.326 526 L HA 0.244 4.590 4.340 0.010 0.000 0.278 526 L C -0.634 176.160 176.870 -0.127 0.000 1.092 526 L CA -1.063 53.750 54.840 -0.045 0.000 0.810 526 L CB 0.088 42.091 42.059 -0.094 0.000 1.153 526 L HN 0.509 8.686 8.230 -0.088 0.000 0.439 527 R N 1.790 122.206 120.500 -0.140 0.000 2.532 527 R HA 0.045 4.048 4.340 -0.562 0.000 0.272 527 R C -0.909 175.074 176.300 -0.528 0.000 1.032 527 R CA -0.814 55.086 56.100 -0.333 0.000 1.089 527 R CB 1.694 31.972 30.300 -0.036 0.000 1.098 527 R HN -0.025 8.205 8.270 -0.067 0.000 0.526 528 T N 0.181 114.221 114.554 -0.856 0.000 2.937 528 T HA -0.130 3.893 4.350 -0.818 -0.164 0.316 528 T C 1.041 175.529 174.700 -0.354 0.000 1.079 528 T CA 0.806 62.460 62.100 -0.744 0.000 1.131 528 T CB 0.930 69.352 68.868 -0.744 0.000 1.000 528 T HN 0.025 7.636 8.240 -1.048 0.000 0.549 529 S N 5.096 120.623 115.700 -0.288 0.000 2.527 529 S HA -0.035 4.347 4.470 -0.145 0.000 0.222 529 S C 0.611 175.143 174.600 -0.112 0.000 0.985 529 S CA 0.942 59.041 58.200 -0.169 0.000 0.921 529 S CB 0.106 63.216 63.200 -0.150 0.000 0.772 529 S HN 0.330 8.434 8.310 -0.343 0.000 0.529 530 G N 1.917 110.644 108.800 -0.122 0.000 4.420 530 G HA2 0.187 4.122 3.960 -0.043 0.000 0.299 530 G HA3 0.187 4.119 3.960 -0.047 0.000 0.299 530 G C -2.210 172.663 174.900 -0.046 0.000 1.343 530 G CA -0.654 44.409 45.100 -0.062 0.000 1.272 530 G HN -0.491 7.632 8.290 -0.185 0.056 0.610 531 A N 1.650 124.444 122.820 -0.043 0.000 2.539 531 A HA 0.014 4.343 4.320 0.016 0.000 0.306 531 A C -0.861 176.735 177.584 0.020 0.000 1.392 531 A CA 0.193 52.230 52.037 0.000 0.000 1.060 531 A CB -0.679 18.328 19.000 0.012 0.000 1.134 531 A HN -0.617 7.429 8.150 -0.056 0.070 0.542 532 R N 1.799 122.317 120.500 0.029 0.000 2.642 532 R HA 0.171 4.527 4.340 0.027 0.000 0.435 532 R C -0.914 175.410 176.300 0.039 0.000 1.046 532 R CA -1.007 55.110 56.100 0.028 0.000 1.103 532 R CB 0.196 30.506 30.300 0.017 0.000 1.425 532 R HN -0.282 8.009 8.270 0.034 0.000 0.586 533 G N -0.582 108.252 108.800 0.056 0.000 2.341 533 G HA2 -0.023 3.983 3.960 0.051 0.000 0.299 533 G HA3 -0.023 4.011 3.960 0.055 -0.041 0.299 533 G C -2.592 172.360 174.900 0.086 0.000 1.274 533 G CA 0.277 45.414 45.100 0.061 0.000 0.853 533 G HN -0.637 7.693 8.290 0.067 0.000 0.493 534 N N 1.215 119.962 118.700 0.079 0.000 2.425 534 N HA 0.576 5.602 4.740 0.118 -0.215 0.268 534 N C -1.500 174.071 175.510 0.101 0.000 0.991 534 N CA -0.762 52.343 53.050 0.092 0.000 0.931 534 N CB 2.332 40.855 38.487 0.061 0.000 1.130 534 N HN 0.153 8.896 8.380 0.063 -0.325 0.493 535 V N 7.117 127.117 119.914 0.144 0.000 2.656 535 V HA 0.599 4.925 4.120 0.086 -0.155 0.307 535 V C -1.638 174.511 176.094 0.093 0.000 1.051 535 V CA -1.363 61.010 62.300 0.122 0.000 0.893 535 V CB 3.523 35.455 31.823 0.181 0.000 0.999 535 V HN 0.958 9.150 8.190 0.194 0.114 0.426 536 I N 6.396 126.982 120.570 0.027 0.000 2.336 536 I HA 0.426 4.767 4.170 0.026 -0.155 0.292 536 I C -1.205 174.878 176.117 -0.057 0.000 0.991 536 I CA -2.402 58.900 61.300 0.003 0.000 1.227 536 I CB 0.918 38.917 38.000 -0.002 0.000 1.366 536 I HN 0.792 9.016 8.210 0.022 0.000 0.466 537 V N 7.222 127.106 119.914 -0.049 0.000 2.349 537 V HA 0.476 4.517 4.120 -0.133 0.000 0.284 537 V C -2.351 173.769 176.094 0.044 0.000 1.014 537 V CA -4.036 58.208 62.300 -0.094 0.000 0.826 537 V CB 1.598 33.284 31.823 -0.227 0.000 1.009 537 V HN 1.000 9.198 8.190 0.012 0.000 0.431 538 P HA 0.657 5.286 4.420 0.007 -0.204 0.274 538 P C -1.164 176.226 177.300 0.149 0.000 1.231 538 P CA -1.222 61.902 63.100 0.039 0.000 0.790 538 P CB 0.618 32.311 31.700 -0.012 0.000 0.951 539 Y N -4.790 115.527 120.300 0.029 0.000 2.597 539 Y HA 0.882 5.618 4.550 0.085 -0.135 0.340 539 Y C -2.603 173.338 175.900 0.069 0.000 1.097 539 Y CA -2.144 55.999 58.100 0.071 0.000 1.037 539 Y CB 3.888 42.411 38.460 0.105 0.000 1.305 539 Y HN 0.856 8.985 8.280 -0.251 0.000 0.463 540 K N -2.487 118.041 120.400 0.213 0.000 2.536 540 K HA 0.827 5.372 4.320 -0.001 -0.226 0.269 540 K C -0.804 175.925 176.600 0.216 0.000 0.965 540 K CA -1.716 54.639 56.287 0.114 0.000 0.860 540 K CB 4.213 36.744 32.500 0.052 0.000 1.423 540 K HN 0.680 9.124 8.250 0.323 0.000 0.438 541 T N 0.302 114.963 114.554 0.178 0.000 2.738 541 T HA 0.463 5.083 4.350 0.195 -0.153 0.298 541 T C 0.092 174.918 174.700 0.210 0.000 0.962 541 T CA -1.141 61.074 62.100 0.191 0.000 0.972 541 T CB 0.080 69.077 68.868 0.215 0.000 0.928 541 T HN 0.023 8.336 8.240 0.121 0.000 0.474 542 I N 7.728 128.437 120.570 0.232 0.000 2.379 542 I HA -0.077 4.224 4.170 0.218 0.000 0.290 542 I C 0.298 176.540 176.117 0.208 0.000 1.063 542 I CA -0.944 60.512 61.300 0.260 0.000 1.351 542 I CB -0.362 37.879 38.000 0.402 0.000 1.410 542 I HN 1.022 9.282 8.210 0.254 0.103 0.505 543 E N 8.310 128.651 120.200 0.235 0.000 2.070 543 E HA -0.452 4.135 4.350 0.396 0.000 0.197 543 E C 1.484 178.127 176.600 0.072 0.000 1.004 543 E CA 3.398 59.956 56.400 0.262 0.000 0.805 543 E CB 0.042 29.906 29.700 0.273 0.000 0.744 543 E HN 0.668 9.163 8.360 0.225 0.000 0.451 544 G N -1.175 107.674 108.800 0.081 0.000 2.889 544 G HA2 -0.328 3.742 3.960 0.183 0.000 0.308 544 G HA3 -0.328 3.491 3.960 -0.236 0.000 0.308 544 G C 0.173 175.088 174.900 0.026 0.000 1.248 544 G CA 1.330 46.442 45.100 0.021 0.000 0.982 544 G HN -0.128 8.257 8.290 0.159 0.000 0.571 545 T N 4.697 119.222 114.554 -0.049 0.000 3.044 545 T HA 0.228 4.599 4.350 0.036 0.000 0.260 545 T C -0.515 174.188 174.700 0.006 0.000 1.019 545 T CA -0.692 61.404 62.100 -0.007 0.000 0.921 545 T CB 0.854 69.708 68.868 -0.023 0.000 1.053 545 T HN -0.226 7.916 8.240 -0.163 0.000 0.533 546 A N 1.569 124.413 122.820 0.039 0.000 2.248 546 A HA 0.234 4.617 4.320 0.105 0.000 0.316 546 A C -1.770 175.999 177.584 0.308 0.000 1.101 546 A CA -0.797 51.343 52.037 0.171 0.000 0.875 546 A CB 1.586 20.705 19.000 0.198 0.000 1.207 546 A HN -0.317 7.681 8.150 0.005 0.155 0.504 547 R N -0.435 120.287 120.500 0.370 0.000 2.502 547 R HA 0.313 4.928 4.340 0.163 -0.178 0.300 547 R C -0.041 176.200 176.300 -0.100 0.000 0.984 547 R CA -1.714 54.484 56.100 0.163 0.000 0.882 547 R CB 2.124 32.450 30.300 0.043 0.000 1.180 547 R HN -0.009 8.516 8.270 0.425 0.000 0.444 548 G N 3.847 112.403 108.800 -0.407 0.000 2.508 548 G HA2 0.303 3.478 3.960 -1.666 0.000 0.278 548 G HA3 0.303 3.734 3.960 -0.881 0.000 0.278 548 G C -0.348 174.281 174.900 -0.451 0.000 1.389 548 G CA -1.060 43.489 45.100 -0.917 0.000 1.050 548 G HN 0.878 9.570 8.290 -0.160 -0.497 0.522 549 G N -2.386 106.173 108.800 -0.402 0.000 2.148 549 G HA2 -0.371 3.467 3.960 -0.204 0.000 0.254 549 G HA3 -0.371 3.480 3.960 -0.182 0.000 0.254 549 G C 0.227 175.012 174.900 -0.192 0.000 0.981 549 G CA 0.303 45.263 45.100 -0.233 0.000 0.670 549 G HN -0.013 8.292 8.290 -0.481 -0.304 0.528 550 G N -1.185 107.474 108.800 -0.235 0.000 2.143 550 G HA2 -0.422 3.453 3.960 -0.141 0.000 0.249 550 G HA3 -0.422 3.470 3.960 -0.112 0.000 0.249 550 G C -0.209 174.630 174.900 -0.103 0.000 0.981 550 G CA 0.056 45.068 45.100 -0.146 0.000 0.665 550 G HN -0.277 7.759 8.290 -0.355 0.041 0.528 551 E N -0.193 119.935 120.200 -0.120 0.000 2.011 551 E HA -0.022 4.296 4.350 -0.052 0.000 0.191 551 E C -0.634 175.953 176.600 -0.021 0.000 0.980 551 E CA 1.923 58.284 56.400 -0.065 0.000 0.814 551 E CB 0.443 30.103 29.700 -0.065 0.000 0.775 551 E HN -0.235 7.855 8.360 -0.187 0.158 0.454 552 D N -4.344 116.067 120.400 0.020 0.000 2.463 552 D HA 0.131 4.810 4.640 0.065 0.000 0.237 552 D C -1.144 175.304 176.300 0.246 0.000 1.013 552 D CA 1.135 55.206 54.000 0.117 0.000 0.910 552 D CB 3.512 44.408 40.800 0.160 0.000 1.080 552 D HN -0.163 8.197 8.370 -0.017 0.000 0.498 553 F N -4.048 115.896 119.950 -0.011 0.000 2.662 553 F HA 0.333 4.952 4.527 -0.003 -0.093 0.312 553 F C -2.924 172.811 175.800 -0.109 0.000 1.113 553 F CA -2.371 55.602 58.000 -0.044 0.000 0.951 553 F CB 2.439 41.388 39.000 -0.084 0.000 1.344 553 F HN -0.074 8.254 8.300 0.046 0.000 0.462 554 E N 2.023 122.115 120.200 -0.179 0.000 2.046 554 E HA 0.149 4.287 4.350 -0.353 0.000 0.279 554 E C -1.034 175.340 176.600 -0.376 0.000 0.989 554 E CA -1.898 54.332 56.400 -0.283 0.000 0.798 554 E CB 0.866 30.511 29.700 -0.093 0.000 1.086 554 E HN 0.314 8.617 8.360 0.075 0.102 0.399 555 D N 3.495 123.494 120.400 -0.668 0.000 2.372 555 D HA -0.152 4.327 4.640 -0.268 0.000 0.243 555 D C -0.963 175.241 176.300 -0.160 0.000 1.121 555 D CA -0.245 53.473 54.000 -0.471 0.000 0.898 555 D CB 0.618 41.111 40.800 -0.511 0.000 1.202 555 D HN -0.026 7.938 8.370 -0.676 0.000 0.428 556 T N -0.118 114.418 114.554 -0.031 0.000 2.921 556 T HA 0.296 4.598 4.350 -0.080 0.000 0.297 556 T C -1.881 172.758 174.700 -0.101 0.000 1.013 556 T CA -0.591 61.494 62.100 -0.026 0.000 0.990 556 T CB 1.586 70.517 68.868 0.105 0.000 1.023 556 T HN 0.368 8.636 8.240 0.048 0.000 0.447 557 C N 5.149 124.310 119.300 -0.232 0.000 2.660 557 C HA 1.025 5.439 4.460 -0.484 -0.245 0.336 557 C C -1.320 173.415 174.990 -0.425 0.000 1.058 557 C CA -2.884 55.928 59.018 -0.343 0.000 1.368 557 C CB 2.014 29.654 27.740 -0.168 0.000 1.884 557 C HN 0.500 8.614 8.230 -0.193 0.000 0.454 558 G N 4.042 112.386 108.800 -0.759 0.000 2.896 558 G HA2 0.270 4.055 3.960 -0.291 0.000 0.247 558 G HA3 0.270 3.984 3.960 -0.410 0.000 0.247 558 G C -3.344 171.294 174.900 -0.436 0.000 1.187 558 G CA -0.422 44.382 45.100 -0.494 0.000 0.837 558 G HN 0.109 7.601 8.290 -1.330 0.000 0.559 559 E N -0.562 119.547 120.200 -0.151 0.000 2.275 559 E HA 0.347 4.869 4.350 0.046 -0.145 0.270 559 E C -1.047 175.632 176.600 0.132 0.000 0.882 559 E CA -1.002 55.408 56.400 0.016 0.000 0.758 559 E CB 3.453 33.138 29.700 -0.024 0.000 1.195 559 E HN -0.009 8.292 8.360 -0.098 0.000 0.419 560 L N 3.784 125.102 121.223 0.158 0.000 2.265 560 L HA 0.203 4.518 4.340 -0.041 0.000 0.288 560 L C -1.207 175.588 176.870 -0.124 0.000 1.058 560 L CA -0.713 54.110 54.840 -0.029 0.000 0.809 560 L CB 1.511 43.507 42.059 -0.105 0.000 1.179 560 L HN 1.007 9.242 8.230 0.203 0.116 0.429 561 E N 4.743 124.827 120.200 -0.193 0.000 2.081 561 E HA 0.169 4.624 4.350 -0.025 -0.120 0.281 561 E C -1.168 175.303 176.600 -0.216 0.000 0.986 561 E CA -0.843 55.485 56.400 -0.120 0.000 0.796 561 E CB 1.237 30.895 29.700 -0.069 0.000 1.085 561 E HN 0.365 8.604 8.360 -0.203 0.000 0.398 562 F N 6.881 126.827 119.950 -0.007 0.000 2.422 562 F HA 0.130 4.682 4.527 0.042 0.000 0.333 562 F C -1.118 174.712 175.800 0.052 0.000 1.095 562 F CA 0.205 58.232 58.000 0.044 0.000 1.038 562 F CB 2.560 41.634 39.000 0.125 0.000 1.156 562 F HN 0.807 9.248 8.300 0.235 0.000 0.483 563 Q N 0.042 119.989 119.800 0.246 0.000 2.683 563 Q HA 0.423 5.025 4.340 0.143 -0.176 0.302 563 Q C -0.412 175.671 176.000 0.139 0.000 1.042 563 Q CA -1.575 54.317 55.803 0.149 0.000 0.773 563 Q CB 3.720 32.507 28.738 0.081 0.000 1.508 563 Q HN -0.438 7.993 8.270 0.269 0.000 0.459 564 N N -0.305 118.450 118.700 0.091 0.000 2.270 564 N HA -0.350 4.433 4.740 0.072 0.000 0.181 564 N C 1.542 177.088 175.510 0.060 0.000 1.016 564 N CA 3.303 56.394 53.050 0.068 0.000 0.870 564 N CB -0.220 38.295 38.487 0.047 0.000 0.979 564 N HN 0.586 9.013 8.380 0.077 0.000 0.431 565 D N -3.273 117.160 120.400 0.055 0.000 2.216 565 D HA -0.094 4.569 4.640 0.037 0.000 0.208 565 D C 0.782 177.111 176.300 0.048 0.000 0.960 565 D CA 1.395 55.420 54.000 0.042 0.000 0.861 565 D CB -0.559 40.259 40.800 0.029 0.000 0.985 565 D HN 0.049 8.434 8.370 0.056 0.019 0.493 566 E N 0.118 120.353 120.200 0.059 0.000 2.217 566 E HA -0.038 4.329 4.350 0.028 0.000 0.279 566 E C -1.303 175.362 176.600 0.109 0.000 1.068 566 E CA -0.288 56.143 56.400 0.052 0.000 0.882 566 E CB -0.612 29.100 29.700 0.019 0.000 1.039 566 E HN -0.083 8.315 8.360 0.064 0.000 0.418 567 I N 2.637 123.261 120.570 0.089 0.000 2.822 567 I HA 0.187 4.474 4.170 0.195 0.000 0.312 567 I C -0.547 175.652 176.117 0.138 0.000 1.011 567 I CA -0.812 60.567 61.300 0.132 0.000 1.105 567 I CB 2.072 40.121 38.000 0.081 0.000 1.291 567 I HN -0.206 8.036 8.210 0.052 0.000 0.474 568 V N -0.230 119.808 119.914 0.207 0.000 3.440 568 V HA -0.409 4.005 4.120 0.284 -0.123 0.377 568 V C -1.676 174.515 176.094 0.162 0.000 2.191 568 V CA 1.730 64.157 62.300 0.212 0.000 2.193 568 V CB 0.675 32.558 31.823 0.099 0.000 1.831 568 V HN 0.159 8.469 8.190 0.200 0.000 0.510 569 K N -1.510 118.938 120.400 0.081 0.000 2.660 569 K HA 0.245 4.473 4.320 -0.154 0.000 0.285 569 K C -2.492 174.090 176.600 -0.030 0.000 0.997 569 K CA -0.221 56.010 56.287 -0.094 0.000 0.861 569 K CB 3.507 35.812 32.500 -0.326 0.000 1.469 569 K HN -0.073 8.244 8.250 0.112 0.000 0.395 570 T N -2.361 112.149 114.554 -0.073 0.000 2.886 570 T HA 0.899 5.591 4.350 0.002 -0.341 0.292 570 T C -0.234 174.405 174.700 -0.100 0.000 1.012 570 T CA -2.189 59.887 62.100 -0.041 0.000 0.982 570 T CB 2.582 71.441 68.868 -0.015 0.000 1.018 570 T HN -0.094 8.075 8.240 -0.117 0.000 0.451 571 I N 5.336 125.845 120.570 -0.101 0.000 2.322 571 I HA 0.089 4.062 4.170 -0.329 0.000 0.292 571 I C -0.600 175.486 176.117 -0.051 0.000 1.060 571 I CA -0.514 60.663 61.300 -0.205 0.000 1.309 571 I CB 0.387 38.227 38.000 -0.267 0.000 1.415 571 I HN -0.088 8.109 8.210 -0.022 0.000 0.492 572 S N 7.882 123.574 115.700 -0.013 0.000 2.410 572 S HA 0.557 5.270 4.470 0.030 -0.224 0.304 572 S C -0.515 174.127 174.600 0.071 0.000 1.095 572 S CA -1.057 57.162 58.200 0.032 0.000 1.089 572 S CB 0.278 63.493 63.200 0.026 0.000 0.968 572 S HN 0.298 8.597 8.310 -0.018 0.000 0.480 573 V N 4.814 124.776 119.914 0.080 0.000 2.555 573 V HA 0.191 4.366 4.120 0.092 0.000 0.302 573 V C -1.590 174.561 176.094 0.095 0.000 1.038 573 V CA -1.253 61.104 62.300 0.095 0.000 0.887 573 V CB 3.292 35.175 31.823 0.100 0.000 0.991 573 V HN 0.363 8.597 8.190 0.074 0.000 0.434 574 K N 6.608 127.057 120.400 0.082 0.000 2.183 574 K HA 0.736 5.357 4.320 0.074 -0.256 0.274 574 K C -0.894 175.781 176.600 0.127 0.000 1.009 574 K CA -1.381 54.953 56.287 0.077 0.000 0.888 574 K CB 1.971 34.493 32.500 0.037 0.000 1.078 574 K HN 0.370 8.661 8.250 0.067 0.000 0.459 575 V N 7.314 127.311 119.914 0.138 0.000 2.539 575 V HA -0.033 4.252 4.120 0.276 0.000 0.292 575 V C -1.420 174.744 176.094 0.116 0.000 1.045 575 V CA -0.188 62.222 62.300 0.183 0.000 0.945 575 V CB 1.347 33.269 31.823 0.165 0.000 0.993 575 V HN 0.279 8.533 8.190 0.106 0.000 0.464 576 I N 3.360 124.003 120.570 0.122 0.000 2.863 576 I HA 0.083 4.280 4.170 0.045 0.000 0.311 576 I C -1.274 174.877 176.117 0.057 0.000 1.026 576 I CA -2.956 58.383 61.300 0.064 0.000 1.077 576 I CB 1.255 39.276 38.000 0.036 0.000 1.262 576 I HN 0.346 8.665 8.210 0.181 0.000 0.461 577 D N 0.677 121.097 120.400 0.032 0.000 2.345 577 D HA -0.118 4.539 4.640 0.029 0.000 0.247 577 D C -0.793 175.516 176.300 0.015 0.000 1.108 577 D CA -0.459 53.555 54.000 0.024 0.000 0.894 577 D CB 0.441 41.252 40.800 0.017 0.000 1.203 577 D HN -0.061 8.323 8.370 0.024 0.000 0.430 578 D N 2.164 122.569 120.400 0.008 0.000 2.488 578 D HA -0.158 4.470 4.640 -0.019 0.000 0.238 578 D C 0.423 176.714 176.300 -0.015 0.000 1.138 578 D CA 1.752 55.743 54.000 -0.014 0.000 0.873 578 D CB 0.707 41.491 40.800 -0.027 0.000 1.183 578 D HN 0.161 8.539 8.370 0.013 0.000 0.458 579 E N 5.133 125.314 120.200 -0.032 0.000 2.372 579 E HA -0.036 4.308 4.350 -0.009 0.000 0.201 579 E C -0.288 176.299 176.600 -0.021 0.000 0.938 579 E CA 1.003 57.390 56.400 -0.022 0.000 0.944 579 E CB 0.593 30.278 29.700 -0.025 0.000 0.937 579 E HN 0.472 8.801 8.360 -0.050 0.000 0.495 580 E N -0.651 119.512 120.200 -0.063 0.000 2.307 580 E HA -0.046 4.321 4.350 0.029 0.000 0.192 580 E C -0.764 175.880 176.600 0.072 0.000 0.967 580 E CA 0.639 57.020 56.400 -0.032 0.000 1.042 580 E CB 0.817 30.438 29.700 -0.132 0.000 1.126 580 E HN 0.337 8.630 8.360 -0.113 0.000 0.484 581 Y N -3.196 117.115 120.300 0.019 0.000 2.604 581 Y HA 0.177 4.736 4.550 0.015 0.000 0.331 581 Y C -2.196 173.714 175.900 0.017 0.000 1.158 581 Y CA -1.298 56.811 58.100 0.016 0.000 1.056 581 Y CB 1.712 40.180 38.460 0.013 0.000 1.330 581 Y HN -0.683 7.368 8.280 -0.383 0.000 0.457 582 E N 2.270 122.589 120.200 0.199 0.000 2.191 582 E HA 0.150 4.491 4.350 -0.015 0.000 0.278 582 E C -1.356 175.341 176.600 0.161 0.000 0.972 582 E CA -0.292 56.165 56.400 0.096 0.000 0.804 582 E CB 0.997 30.733 29.700 0.060 0.000 1.110 582 E HN 0.052 8.556 8.360 0.240 0.000 0.394 583 K N 2.595 123.042 120.400 0.080 0.000 2.548 583 K HA 0.224 4.595 4.320 0.086 0.000 0.282 583 K C -2.190 174.414 176.600 0.007 0.000 1.006 583 K CA -1.712 54.623 56.287 0.080 0.000 0.892 583 K CB 1.881 34.471 32.500 0.149 0.000 1.499 583 K HN 0.077 8.332 8.250 0.007 0.000 0.433 584 N N 1.491 120.185 118.700 -0.011 0.000 2.422 584 N HA 0.108 4.895 4.740 -0.063 -0.085 0.264 584 N C -0.771 174.681 175.510 -0.097 0.000 1.063 584 N CA -0.396 52.619 53.050 -0.058 0.000 0.959 584 N CB 0.493 38.944 38.487 -0.059 0.000 1.087 584 N HN 0.162 8.543 8.380 0.003 0.000 0.483 585 K N 4.719 125.026 120.400 -0.154 0.000 2.346 585 K HA 0.567 4.795 4.320 -0.152 0.000 0.238 585 K C -2.486 173.895 176.600 -0.364 0.000 1.039 585 K CA -2.640 53.531 56.287 -0.194 0.000 0.861 585 K CB 3.911 36.330 32.500 -0.135 0.000 1.278 585 K HN -0.092 8.057 8.250 -0.169 0.000 0.460 586 T N 0.162 114.454 114.554 -0.436 0.000 2.932 586 T HA 0.814 4.742 4.350 -0.945 -0.145 0.318 586 T C -2.083 172.170 174.700 -0.746 0.000 1.265 586 T CA -1.424 60.266 62.100 -0.683 0.000 1.036 586 T CB 1.594 70.146 68.868 -0.526 0.000 1.209 586 T HN 0.012 8.053 8.240 -0.331 0.000 0.484 587 F N 1.436 120.964 119.950 -0.704 0.000 2.576 587 F HA 0.795 4.913 4.527 -0.951 -0.161 0.313 587 F C -2.465 172.949 175.800 -0.644 0.000 1.078 587 F CA -3.315 54.210 58.000 -0.791 0.000 0.921 587 F CB 2.269 40.755 39.000 -0.857 0.000 1.232 587 F HN -0.011 7.535 8.300 -1.258 0.000 0.459 588 F N -1.357 118.660 119.950 0.111 0.000 2.420 588 F HA 0.935 5.703 4.527 -0.006 -0.244 0.342 588 F C -0.971 174.883 175.800 0.090 0.000 1.113 588 F CA -2.538 55.493 58.000 0.052 0.000 1.059 588 F CB 1.641 40.663 39.000 0.037 0.000 1.128 588 F HN 0.652 8.845 8.300 -0.179 0.000 0.475 589 L N 2.757 124.105 121.223 0.209 0.000 2.287 589 L HA 0.778 5.451 4.340 0.246 -0.186 0.287 589 L C -1.633 175.363 176.870 0.209 0.000 1.022 589 L CA -1.430 53.522 54.840 0.187 0.000 0.814 589 L CB 2.113 44.225 42.059 0.088 0.000 1.217 589 L HN 0.873 9.065 8.230 0.131 0.117 0.420 590 E N 6.256 126.631 120.200 0.292 0.000 2.317 590 E HA 0.453 5.025 4.350 0.369 0.000 0.270 590 E C -2.137 174.659 176.600 0.327 0.000 0.885 590 E CA -2.317 54.266 56.400 0.305 0.000 0.760 590 E CB 4.687 34.511 29.700 0.206 0.000 1.227 590 E HN 0.096 8.633 8.360 0.294 0.000 0.434 591 I N -0.209 120.541 120.570 0.301 0.000 2.607 591 I HA 0.773 5.216 4.170 0.264 -0.115 0.305 591 I C -0.941 175.256 176.117 0.133 0.000 0.995 591 I CA -1.839 59.590 61.300 0.214 0.000 1.148 591 I CB 2.576 40.643 38.000 0.112 0.000 1.323 591 I HN 0.105 8.505 8.210 0.316 0.000 0.461 592 G N 1.278 110.135 108.800 0.095 0.000 2.695 592 G HA2 0.137 4.139 3.960 0.070 0.000 0.213 592 G HA3 0.137 4.127 3.960 0.050 0.000 0.213 592 G C -1.326 173.595 174.900 0.036 0.000 1.406 592 G CA -1.598 43.538 45.100 0.061 0.000 1.049 592 G HN 0.462 8.697 8.290 0.103 0.117 0.573 593 E N 0.943 121.160 120.200 0.027 0.000 2.257 593 E HA 0.158 4.527 4.350 0.033 0.000 0.278 593 E C -1.935 174.664 176.600 -0.002 0.000 1.049 593 E CA -1.885 54.528 56.400 0.023 0.000 0.876 593 E CB 0.233 29.950 29.700 0.029 0.000 1.035 593 E HN 0.057 8.434 8.360 0.028 0.000 0.419 594 P HA 0.727 5.341 4.420 -0.101 -0.255 0.282 594 P C -1.512 175.791 177.300 0.005 0.000 1.249 594 P CA -0.759 62.303 63.100 -0.064 0.000 0.806 594 P CB 1.317 32.932 31.700 -0.141 0.000 0.984 595 R N -0.751 119.751 120.500 0.004 0.000 2.673 595 R HA 0.418 4.785 4.340 0.045 0.000 0.281 595 R C -2.206 174.119 176.300 0.042 0.000 0.991 595 R CA -2.005 54.113 56.100 0.031 0.000 0.896 595 R CB 2.724 33.039 30.300 0.025 0.000 1.201 595 R HN 0.477 8.734 8.270 -0.023 0.000 0.457 596 L N 3.345 124.601 121.223 0.054 0.000 2.360 596 L HA -0.069 4.314 4.340 0.071 0.000 0.276 596 L C 0.447 177.345 176.870 0.047 0.000 1.121 596 L CA -0.204 54.671 54.840 0.059 0.000 0.845 596 L CB -0.663 41.431 42.059 0.058 0.000 1.143 596 L HN 0.580 8.842 8.230 0.054 0.000 0.452 597 V N 5.350 125.291 119.914 0.045 0.000 2.453 597 V HA -0.228 3.908 4.120 0.027 0.000 0.247 597 V C 0.900 177.016 176.094 0.035 0.000 1.048 597 V CA 3.021 65.341 62.300 0.034 0.000 1.049 597 V CB 0.228 32.069 31.823 0.029 0.000 0.672 597 V HN 0.789 9.012 8.190 0.054 0.000 0.457 598 E N -0.184 120.039 120.200 0.039 0.000 1.941 598 E HA -0.001 4.369 4.350 0.034 0.000 0.275 598 E C -1.013 175.610 176.600 0.038 0.000 1.113 598 E CA -1.247 55.175 56.400 0.036 0.000 0.878 598 E CB -1.114 28.606 29.700 0.034 0.000 1.070 598 E HN -0.562 7.819 8.360 0.044 0.006 0.399 599 M N 3.752 123.378 119.600 0.042 0.000 2.292 599 M HA 0.020 4.526 4.480 0.043 0.000 0.342 599 M C -0.193 176.124 176.300 0.028 0.000 1.538 599 M CA 0.150 55.476 55.300 0.043 0.000 1.163 599 M CB -0.238 32.400 32.600 0.063 0.000 1.823 599 M HN -0.290 8.027 8.290 0.045 0.000 0.462 600 S N 4.987 120.700 115.700 0.023 0.000 2.546 600 S HA -0.126 4.351 4.470 0.011 0.000 0.290 600 S C 0.200 174.799 174.600 -0.001 0.000 1.262 600 S CA 0.763 58.970 58.200 0.011 0.000 1.083 600 S CB 0.343 63.549 63.200 0.011 0.000 0.859 600 S HN 0.268 8.594 8.310 0.028 0.000 0.495 601 E N 6.476 126.671 120.200 -0.009 0.000 1.893 601 E HA -0.013 4.319 4.350 -0.029 0.000 0.269 601 E C -0.927 175.654 176.600 -0.032 0.000 1.129 601 E CA -0.466 55.919 56.400 -0.025 0.000 0.904 601 E CB 0.241 29.923 29.700 -0.029 0.000 1.077 601 E HN 0.294 8.651 8.360 -0.005 0.000 0.407 602 K N 5.869 126.249 120.400 -0.033 0.000 2.276 602 K HA 0.050 4.352 4.320 -0.030 0.000 0.285 602 K C -0.203 176.365 176.600 -0.052 0.000 1.062 602 K CA -0.283 55.983 56.287 -0.035 0.000 0.918 602 K CB 0.825 33.309 32.500 -0.027 0.000 1.055 602 K HN -0.149 8.082 8.250 -0.032 0.000 0.477 603 K N 7.641 128.008 120.400 -0.054 0.000 2.110 603 K HA -0.013 4.246 4.320 -0.101 0.000 0.260 603 K C 0.202 176.761 176.600 -0.067 0.000 1.126 603 K CA -0.574 55.668 56.287 -0.075 0.000 1.005 603 K CB -1.065 31.395 32.500 -0.067 0.000 1.336 603 K HN 0.605 8.830 8.250 -0.043 0.000 0.369 604 G N 3.531 112.285 108.800 -0.076 0.000 2.459 604 G HA2 0.022 3.958 3.960 -0.040 0.000 0.213 604 G HA3 0.022 3.951 3.960 -0.051 0.000 0.213 604 G C -0.729 174.132 174.900 -0.064 0.000 1.155 604 G CA 0.067 45.133 45.100 -0.057 0.000 0.811 604 G HN 0.116 8.321 8.290 -0.089 0.032 0.534 605 G N -0.777 107.949 108.800 -0.124 0.000 2.353 605 G HA2 -0.227 3.574 3.960 -0.266 0.000 0.615 605 G HA3 -0.227 3.705 3.960 -0.047 0.000 0.615 605 G C -1.813 172.980 174.900 -0.178 0.000 1.280 605 G CA -0.906 44.100 45.100 -0.157 0.000 1.000 605 G HN -0.581 7.617 8.290 -0.154 0.000 0.516 606 F N 0.428 120.370 119.950 -0.013 0.000 2.541 606 F HA 0.027 4.543 4.527 -0.019 0.000 0.378 606 F C 0.876 176.666 175.800 -0.016 0.000 1.068 606 F CA 0.707 58.698 58.000 -0.016 0.000 1.199 606 F CB 0.675 39.667 39.000 -0.014 0.000 1.091 606 F HN -0.053 8.317 8.300 0.116 0.000 0.555 607 T N 2.659 117.290 114.554 0.128 0.000 2.907 607 T HA 0.222 4.620 4.350 0.080 0.000 0.292 607 T C -0.512 174.226 174.700 0.062 0.000 1.043 607 T CA -1.434 60.709 62.100 0.072 0.000 1.003 607 T CB 2.124 71.006 68.868 0.024 0.000 1.084 607 T HN 0.507 9.168 8.240 0.101 -0.361 0.483 608 I N 1.767 122.361 120.570 0.041 0.000 2.496 608 I HA -0.105 4.086 4.170 0.034 0.000 0.285 608 I C -0.294 175.831 176.117 0.013 0.000 1.080 608 I CA 0.646 61.962 61.300 0.027 0.000 1.404 608 I CB 0.287 38.298 38.000 0.019 0.000 1.403 608 I HN -0.035 8.197 8.210 0.036 0.000 0.539 609 T N 3.186 117.745 114.554 0.008 0.000 2.995 609 T HA -0.245 4.102 4.350 -0.006 0.000 0.456 609 T C -1.131 173.557 174.700 -0.020 0.000 0.777 609 T CA 1.113 63.211 62.100 -0.004 0.000 2.404 609 T CB -0.376 68.492 68.868 -0.002 0.000 1.682 609 T HN 0.323 8.571 8.240 0.013 0.000 0.624 610 E N 3.263 123.442 120.200 -0.035 0.000 2.376 610 E HA 0.220 4.528 4.350 -0.070 0.000 0.236 610 E C -0.900 175.622 176.600 -0.130 0.000 0.962 610 E CA 0.034 56.389 56.400 -0.075 0.000 0.768 610 E CB 0.157 29.814 29.700 -0.072 0.000 1.236 610 E HN 0.193 8.538 8.360 -0.026 0.000 0.431 611 E N 2.440 122.561 120.200 -0.131 0.000 2.412 611 E HA 0.177 4.400 4.350 -0.211 0.000 0.255 611 E C -0.761 175.712 176.600 -0.212 0.000 0.933 611 E CA -1.606 54.700 56.400 -0.157 0.000 0.823 611 E CB 0.882 30.559 29.700 -0.038 0.000 1.352 611 E HN 0.277 8.583 8.360 -0.091 0.000 0.406 612 Y N -0.289 120.015 120.300 0.006 0.000 2.632 612 Y HA 0.077 4.630 4.550 0.004 0.000 0.336 612 Y C -0.615 175.288 175.900 0.005 0.000 1.237 612 Y CA 0.185 58.288 58.100 0.005 0.000 1.595 612 Y CB -0.866 37.596 38.460 0.004 0.000 1.508 612 Y HN 0.213 8.527 8.280 0.058 0.000 0.480 613 D N 1.954 122.419 120.400 0.107 0.000 2.415 613 D HA 0.070 4.755 4.640 0.076 0.000 0.265 613 D C -0.347 176.000 176.300 0.077 0.000 1.206 613 D CA -0.769 53.275 54.000 0.073 0.000 1.113 613 D CB 2.011 42.832 40.800 0.034 0.000 1.192 613 D HN -0.507 7.850 8.370 0.054 0.045 0.586 614 D N -2.914 117.516 120.400 0.050 0.000 3.012 614 D HA -0.257 4.404 4.640 0.035 0.000 0.222 614 D C -0.060 176.268 176.300 0.047 0.000 1.167 614 D CA 1.404 55.431 54.000 0.046 0.000 0.854 614 D CB -0.544 40.288 40.800 0.053 0.000 1.107 614 D HN 0.196 8.589 8.370 0.038 0.000 0.421 615 K N -3.115 117.312 120.400 0.044 0.000 2.459 615 K HA -0.186 4.155 4.320 0.035 0.000 0.193 615 K C -0.091 176.525 176.600 0.027 0.000 1.030 615 K CA 0.677 56.985 56.287 0.036 0.000 1.026 615 K CB -0.373 32.147 32.500 0.034 0.000 0.809 615 K HN -0.027 8.201 8.250 0.045 0.049 0.504 616 Q N 0.979 120.795 119.800 0.028 0.000 2.327 616 Q HA 0.364 4.718 4.340 0.023 0.000 0.254 616 Q C -1.290 174.726 176.000 0.027 0.000 0.952 616 Q CA -2.458 53.359 55.803 0.025 0.000 0.884 616 Q CB -0.283 28.469 28.738 0.023 0.000 1.224 616 Q HN -0.101 8.125 8.270 0.030 0.061 0.422 617 P HA -0.012 4.426 4.420 0.030 0.000 0.323 617 P C -0.980 176.340 177.300 0.033 0.000 1.319 617 P CA -0.759 62.359 63.100 0.030 0.000 0.741 617 P CB 0.584 32.303 31.700 0.032 0.000 1.545 618 L N -0.669 120.577 121.223 0.038 0.000 2.600 618 L HA -0.075 4.416 4.340 0.038 -0.129 0.278 618 L C -0.104 176.786 176.870 0.034 0.000 1.139 618 L CA 0.529 55.393 54.840 0.039 0.000 0.933 618 L CB -3.126 38.962 42.059 0.048 0.000 1.266 618 L HN 0.190 8.445 8.230 0.041 0.000 0.471 619 T N -2.829 111.743 114.554 0.029 0.000 3.253 619 T HA 0.156 4.521 4.350 0.026 0.000 0.299 619 T C 0.321 175.034 174.700 0.021 0.000 0.927 619 T CA -0.744 61.371 62.100 0.025 0.000 0.926 619 T CB 1.939 70.821 68.868 0.023 0.000 1.183 619 T HN -0.061 8.419 8.240 0.028 -0.224 0.557 620 S N 2.261 117.973 115.700 0.021 0.000 3.024 620 S HA -0.033 4.615 4.470 0.015 -0.169 0.316 620 S C -0.100 174.510 174.600 0.015 0.000 1.197 620 S CA 0.891 59.101 58.200 0.016 0.000 1.097 620 S CB -0.603 62.605 63.200 0.015 0.000 1.471 620 S HN -0.381 8.143 8.310 0.023 -0.200 0.543 621 K N 4.983 125.392 120.400 0.014 0.000 2.306 621 K HA -0.026 4.303 4.320 0.014 0.000 0.200 621 K C 0.381 176.988 176.600 0.011 0.000 1.083 621 K CA 1.342 57.637 56.287 0.013 0.000 0.959 621 K CB 1.236 33.744 32.500 0.014 0.000 0.994 621 K HN 0.456 9.047 8.250 0.014 -0.333 0.492 622 E N -3.843 116.363 120.200 0.010 0.000 2.421 622 E HA -0.022 4.333 4.350 0.008 0.000 0.209 622 E C -0.194 176.411 176.600 0.008 0.000 0.871 622 E CA -0.009 56.396 56.400 0.008 0.000 1.064 622 E CB 0.708 30.413 29.700 0.008 0.000 1.075 622 E HN 0.011 8.378 8.360 0.011 0.000 0.513 623 E N 0.579 120.784 120.200 0.009 0.000 2.052 623 E HA 0.054 4.408 4.350 0.007 0.000 0.283 623 E C -0.710 175.894 176.600 0.007 0.000 1.071 623 E CA -0.845 55.559 56.400 0.008 0.000 0.851 623 E CB -0.950 28.755 29.700 0.009 0.000 1.066 623 E HN -0.099 8.267 8.360 0.010 0.000 0.396 624 E N 5.090 125.293 120.200 0.005 0.000 2.230 624 E HA -0.224 4.128 4.350 0.004 0.000 0.192 624 E C 0.934 177.536 176.600 0.002 0.000 0.987 624 E CA 2.613 59.015 56.400 0.003 0.000 0.841 624 E CB 0.340 30.041 29.700 0.002 0.000 0.783 624 E HN 0.419 8.782 8.360 0.005 0.000 0.481 625 E N -0.638 119.564 120.200 0.003 0.000 2.150 625 E HA -0.260 4.090 4.350 0.000 0.000 0.193 625 E C 1.989 178.591 176.600 0.003 0.000 0.985 625 E CA 2.703 59.104 56.400 0.002 0.000 0.814 625 E CB -0.496 29.205 29.700 0.003 0.000 0.752 625 E HN 0.063 8.425 8.360 0.004 0.000 0.466 626 R N -1.693 118.810 120.500 0.006 0.000 2.189 626 R HA -0.184 4.161 4.340 0.008 0.000 0.218 626 R C 1.890 178.195 176.300 0.008 0.000 1.074 626 R CA 1.613 57.718 56.100 0.008 0.000 0.991 626 R CB -0.584 29.723 30.300 0.012 0.000 0.883 626 R HN 0.253 8.506 8.270 0.006 0.021 0.457 627 R N -1.922 118.581 120.500 0.005 0.000 2.148 627 R HA -0.205 4.138 4.340 0.005 0.000 0.227 627 R C 2.249 178.547 176.300 -0.003 0.000 1.103 627 R CA 2.951 59.053 56.100 0.002 0.000 0.983 627 R CB -0.469 29.830 30.300 -0.001 0.000 0.874 627 R HN -0.563 7.550 8.270 0.004 0.159 0.451 628 I N -1.229 119.339 120.570 -0.004 0.000 2.179 628 I HA -0.405 3.758 4.170 -0.012 0.000 0.242 628 I C 1.541 177.654 176.117 -0.005 0.000 1.088 628 I CA 3.529 64.825 61.300 -0.007 0.000 1.357 628 I CB -0.155 37.842 38.000 -0.007 0.000 1.051 628 I HN -0.549 7.529 8.210 -0.002 0.131 0.409 629 A N -1.521 121.299 122.820 0.000 0.000 1.873 629 A HA -0.287 4.034 4.320 0.001 0.000 0.215 629 A C 2.512 180.102 177.584 0.009 0.000 1.186 629 A CA 2.909 54.949 52.037 0.004 0.000 0.616 629 A CB -0.843 18.162 19.000 0.009 0.000 0.823 629 A HN -0.555 7.517 8.150 0.001 0.079 0.442 630 E N -1.793 118.413 120.200 0.011 0.000 2.268 630 E HA -0.305 4.060 4.350 0.025 0.000 0.195 630 E C 2.537 179.142 176.600 0.008 0.000 0.995 630 E CA 2.363 58.773 56.400 0.017 0.000 0.836 630 E CB -0.282 29.430 29.700 0.020 0.000 0.763 630 E HN -0.115 8.181 8.360 0.009 0.069 0.491 631 M N -1.394 118.202 119.600 -0.007 0.000 2.319 631 M HA -0.128 4.327 4.480 -0.041 0.000 0.265 631 M C 0.962 177.250 176.300 -0.019 0.000 1.068 631 M CA 2.145 57.429 55.300 -0.026 0.000 1.118 631 M CB 0.481 33.062 32.600 -0.032 0.000 1.395 631 M HN -0.446 7.690 8.290 -0.006 0.150 0.435 632 G N -2.858 105.939 108.800 -0.005 0.000 3.189 632 G HA2 0.163 4.120 3.960 -0.005 0.000 0.225 632 G HA3 0.163 4.123 3.960 -0.001 0.000 0.225 632 G C -1.424 173.486 174.900 0.016 0.000 1.159 632 G CA -0.609 44.491 45.100 0.000 0.000 0.763 632 G HN -0.336 7.803 8.290 -0.002 0.151 0.549 633 R N -1.131 119.384 120.500 0.025 0.000 2.873 633 R HA 0.387 4.754 4.340 0.046 0.000 0.264 633 R C -2.863 173.476 176.300 0.065 0.000 1.026 633 R CA -3.250 52.877 56.100 0.045 0.000 1.002 633 R CB 1.291 31.618 30.300 0.045 0.000 1.174 633 R HN -0.967 7.110 8.270 0.019 0.204 0.488 634 P HA 0.112 4.611 4.420 0.132 0.000 0.276 634 P C -1.702 175.692 177.300 0.157 0.000 1.244 634 P CA -0.516 62.673 63.100 0.148 0.000 0.801 634 P CB 0.704 32.544 31.700 0.233 0.000 1.006 635 I N -5.156 115.524 120.570 0.184 0.000 3.516 635 I HA 0.340 4.596 4.170 0.144 0.000 0.307 635 I C -1.912 174.335 176.117 0.216 0.000 1.157 635 I CA -3.518 57.882 61.300 0.165 0.000 0.983 635 I CB 2.591 40.666 38.000 0.126 0.000 1.351 635 I HN -0.452 7.867 8.210 0.182 0.000 0.484 636 L N -3.368 117.948 121.223 0.154 0.000 2.567 636 L HA 0.333 4.826 4.340 0.254 0.000 0.238 636 L C -0.866 176.015 176.870 0.019 0.000 1.168 636 L CA -1.220 53.699 54.840 0.132 0.000 0.817 636 L CB -0.246 41.869 42.059 0.093 0.000 1.409 636 L HN -0.085 8.218 8.230 0.121 0.000 0.502 637 G N -0.850 107.926 108.800 -0.039 0.000 3.329 637 G HA2 0.138 3.996 3.960 -0.169 0.000 0.180 637 G HA3 0.138 4.003 3.960 -0.158 0.000 0.180 637 G C -1.030 173.848 174.900 -0.037 0.000 1.640 637 G CA -0.562 44.472 45.100 -0.110 0.000 1.018 637 G HN 0.128 8.331 8.290 -0.018 0.077 0.581 638 E N 1.604 121.788 120.200 -0.027 0.000 2.021 638 E HA -0.065 4.322 4.350 0.063 0.000 0.191 638 E C 0.183 176.872 176.600 0.149 0.000 0.971 638 E CA 1.287 57.730 56.400 0.072 0.000 0.825 638 E CB 1.117 30.900 29.700 0.140 0.000 0.788 638 E HN 0.029 8.342 8.360 -0.078 0.000 0.460 639 H N -1.653 117.464 119.070 0.079 0.000 2.685 639 H HA 0.421 5.037 4.556 0.101 0.000 0.307 639 H C -1.081 174.386 175.328 0.230 0.000 1.017 639 H CA -2.324 53.799 56.048 0.125 0.000 1.237 639 H CB 0.253 30.081 29.762 0.111 0.000 1.409 639 H HN -0.115 8.116 8.280 -0.081 0.000 0.488 640 T N 2.352 117.055 114.554 0.248 0.000 3.029 640 T HA 0.084 4.753 4.350 0.531 0.000 0.346 640 T C -0.711 174.189 174.700 0.335 0.000 1.211 640 T CA -1.066 61.238 62.100 0.340 0.000 1.009 640 T CB -0.764 68.222 68.868 0.197 0.000 1.084 640 T HN 0.350 8.715 8.240 0.208 0.000 0.536 641 K N 5.866 126.471 120.400 0.342 0.000 2.594 641 K HA 0.052 4.541 4.320 0.114 -0.101 0.262 641 K C -3.130 173.398 176.600 -0.120 0.000 0.954 641 K CA 0.228 56.581 56.287 0.110 0.000 0.917 641 K CB 2.710 35.264 32.500 0.089 0.000 1.343 641 K HN 0.054 8.606 8.250 0.503 0.000 0.428 642 L N 6.102 127.170 121.223 -0.258 0.000 2.406 642 L HA 0.563 4.845 4.340 -0.291 -0.116 0.270 642 L C -2.625 174.208 176.870 -0.062 0.000 0.982 642 L CA -0.500 54.123 54.840 -0.362 0.000 0.843 642 L CB 3.560 45.116 42.059 -0.837 0.000 1.225 642 L HN 0.469 8.631 8.230 -0.114 0.000 0.412 643 E N 8.294 128.494 120.200 0.000 0.000 2.014 643 E HA 0.293 4.750 4.350 0.177 0.000 0.275 643 E C -1.613 174.906 176.600 -0.135 0.000 0.997 643 E CA -1.423 55.011 56.400 0.056 0.000 0.804 643 E CB 1.540 31.318 29.700 0.130 0.000 1.090 643 E HN 1.085 9.311 8.360 -0.025 0.118 0.401 644 V N 8.543 128.298 119.914 -0.265 0.000 2.353 644 V HA 0.285 4.452 4.120 -0.279 -0.214 0.264 644 V C -0.050 175.665 176.094 -0.633 0.000 1.049 644 V CA -0.112 61.944 62.300 -0.407 0.000 0.896 644 V CB 0.080 31.640 31.823 -0.437 0.000 1.025 644 V HN 0.806 8.843 8.190 -0.255 0.000 0.475 645 I N 10.831 131.041 120.570 -0.599 0.000 2.337 645 I HA 0.046 3.970 4.170 -0.606 -0.118 0.291 645 I C -1.060 174.727 176.117 -0.549 0.000 1.046 645 I CA -0.448 60.451 61.300 -0.668 0.000 1.324 645 I CB 0.535 37.995 38.000 -0.900 0.000 1.409 645 I HN 0.901 8.777 8.210 -0.556 0.000 0.494 646 I N 9.204 129.477 120.570 -0.495 0.000 2.291 646 I HA 0.340 4.571 4.170 -0.244 -0.208 0.290 646 I C -1.138 174.871 176.117 -0.180 0.000 1.050 646 I CA -1.452 59.656 61.300 -0.321 0.000 1.245 646 I CB -0.211 37.583 38.000 -0.344 0.000 1.405 646 I HN 0.870 8.743 8.210 -0.561 0.000 0.478 647 E N 6.204 126.360 120.200 -0.074 0.000 2.197 647 E HA 0.218 4.687 4.350 -0.037 -0.141 0.281 647 E C -1.402 175.222 176.600 0.040 0.000 0.995 647 E CA -1.973 54.428 56.400 0.002 0.000 0.808 647 E CB 1.168 30.922 29.700 0.090 0.000 1.093 647 E HN 0.718 9.055 8.360 -0.039 0.000 0.394 648 E N 6.201 126.423 120.200 0.036 0.000 2.392 648 E HA -0.102 4.274 4.350 0.042 0.000 0.264 648 E C -0.787 175.876 176.600 0.105 0.000 1.024 648 E CA 0.222 56.655 56.400 0.055 0.000 0.903 648 E CB 1.123 30.850 29.700 0.044 0.000 0.963 648 E HN 0.306 9.125 8.360 0.017 -0.448 0.432 649 S N 4.165 119.924 115.700 0.097 0.000 2.737 649 S HA -0.237 4.309 4.470 0.126 0.000 0.315 649 S C -0.665 174.038 174.600 0.173 0.000 1.236 649 S CA 1.600 59.868 58.200 0.114 0.000 1.093 649 S CB 0.054 63.294 63.200 0.067 0.000 0.832 649 S HN 0.324 8.677 8.310 0.071 0.000 0.507 650 Y N 6.128 126.459 120.300 0.051 0.000 3.324 650 Y HA 0.215 4.786 4.550 0.034 0.000 0.187 650 Y C -1.581 174.351 175.900 0.053 0.000 0.920 650 Y CA 0.131 58.258 58.100 0.044 0.000 1.710 650 Y CB 1.320 39.804 38.460 0.040 0.000 1.461 650 Y HN 0.024 8.448 8.280 0.241 0.000 0.360 651 E N -2.378 117.953 120.200 0.218 0.000 2.412 651 E HA 0.050 4.455 4.350 0.093 0.000 0.283 651 E C -2.472 174.332 176.600 0.339 0.000 1.160 651 E CA -0.107 56.377 56.400 0.140 0.000 0.918 651 E CB 1.898 31.535 29.700 -0.104 0.000 1.194 651 E HN -0.348 8.299 8.360 0.478 0.000 0.428 652 F N 3.302 123.308 119.950 0.093 0.000 2.408 652 F HA 0.391 4.975 4.527 0.096 0.000 0.325 652 F C 0.400 176.236 175.800 0.059 0.000 1.082 652 F CA 0.031 58.077 58.000 0.077 0.000 1.032 652 F CB 1.262 40.289 39.000 0.045 0.000 1.259 652 F HN 0.352 8.825 8.300 0.288 0.000 0.503 653 K N -0.855 119.097 120.400 -0.747 0.000 3.512 653 K HA -0.398 3.479 4.320 -0.738 0.000 0.309 653 K C -0.933 175.501 176.600 -0.276 0.000 1.350 653 K CA 1.679 57.660 56.287 -0.509 0.000 0.960 653 K CB -1.790 30.589 32.500 -0.201 0.000 1.290 653 K HN 0.540 7.748 8.250 -1.737 0.000 0.454 654 S N -2.938 112.644 115.700 -0.195 0.000 2.388 654 S HA -0.106 4.332 4.470 -0.054 0.000 0.223 654 S C 0.794 175.286 174.600 -0.180 0.000 1.034 654 S CA 1.830 59.975 58.200 -0.093 0.000 0.963 654 S CB 0.732 63.964 63.200 0.053 0.000 0.827 654 S HN -0.089 8.017 8.310 -0.212 0.076 0.481 655 T N 5.639 120.049 114.554 -0.241 0.000 3.185 655 T HA -0.005 4.239 4.350 -0.176 0.000 0.287 655 T C -1.363 173.120 174.700 -0.361 0.000 1.051 655 T CA 0.645 62.598 62.100 -0.246 0.000 1.051 655 T CB -0.753 68.022 68.868 -0.155 0.000 1.034 655 T HN -0.159 7.928 8.240 -0.256 0.000 0.685 656 V N 4.544 124.310 119.914 -0.247 0.000 2.398 656 V HA 0.230 4.172 4.120 -0.297 0.000 0.286 656 V C -1.621 174.381 176.094 -0.153 0.000 1.026 656 V CA -1.217 60.948 62.300 -0.225 0.000 0.868 656 V CB 1.546 33.266 31.823 -0.171 0.000 0.982 656 V HN -0.276 7.780 8.190 -0.187 0.021 0.443 657 D N 0.000 120.315 120.400 -0.142 0.000 6.856 657 D HA 0.000 4.599 4.640 -0.069 0.000 0.175 657 D CA 0.000 53.951 54.000 -0.081 0.000 0.868 657 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 657 D HN 0.000 8.265 8.370 -0.176 0.000 0.683