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 2kxp_1_C DATA FIRST_RESID 601 DATA SEQUENCE MCDKEFMWAL KNGDLDEVKD YVAKGEDVNR TLEGGRKPLH YAADCGQLEI DATA SEQUENCE LEFLLLKGAD INAPDKHHIT PLLSAVYEGH VSCVKLLLSK GADKTVKGPD DATA SEQUENCE GLTALEATDN QAIKALLQ 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 601 M HA 0.000 4.498 4.480 0.029 0.000 0.227 601 M C 0.000 176.335 176.300 0.058 0.000 1.140 601 M CA 0.000 55.320 55.300 0.033 0.000 0.988 601 M CB 0.000 32.614 32.600 0.024 0.000 1.302 602 C N -1.524 117.815 119.300 0.065 0.000 4.378 602 C HA -0.293 4.221 4.460 0.090 0.000 0.279 602 C C 0.563 175.634 174.990 0.135 0.000 1.481 602 C CA 0.884 59.967 59.018 0.109 0.000 1.849 602 C CB -1.049 26.784 27.740 0.156 0.000 1.542 602 C HN 0.343 8.600 8.230 0.046 0.000 0.743 603 D N -0.170 120.288 120.400 0.097 0.000 2.172 603 D HA -0.331 4.392 4.640 0.137 0.000 0.196 603 D C 1.114 177.485 176.300 0.118 0.000 0.999 603 D CA 2.882 56.948 54.000 0.111 0.000 0.856 603 D CB -0.641 40.201 40.800 0.070 0.000 0.934 603 D HN 0.594 8.907 8.370 0.070 0.099 0.453 604 K N -1.147 119.303 120.400 0.083 0.000 2.001 604 K HA -0.228 4.135 4.320 0.073 0.000 0.208 604 K C 2.108 178.792 176.600 0.139 0.000 1.048 604 K CA 3.266 59.600 56.287 0.078 0.000 0.932 604 K CB -0.392 32.116 32.500 0.013 0.000 0.715 604 K HN 0.133 8.408 8.250 0.065 0.014 0.437 605 E N -0.937 119.343 120.200 0.133 0.000 2.209 605 E HA -0.277 4.189 4.350 0.194 0.000 0.196 605 E C 1.442 178.173 176.600 0.218 0.000 0.993 605 E CA 2.361 58.873 56.400 0.187 0.000 0.819 605 E CB -1.083 28.723 29.700 0.177 0.000 0.745 605 E HN 0.140 8.560 8.360 0.100 0.000 0.477 606 F N -0.462 119.466 119.950 -0.038 0.000 2.118 606 F HA -0.316 3.969 4.527 -0.403 0.000 0.293 606 F C 1.130 176.803 175.800 -0.212 0.000 1.102 606 F CA 2.531 60.355 58.000 -0.294 0.000 1.247 606 F CB 0.449 39.159 39.000 -0.483 0.000 1.017 606 F HN -0.341 7.981 8.300 0.248 0.127 0.475 607 M N -1.873 117.546 119.600 -0.303 0.000 2.200 607 M HA -0.394 3.649 4.480 -0.727 0.000 0.265 607 M C 1.964 178.096 176.300 -0.279 0.000 1.066 607 M CA 3.435 58.462 55.300 -0.456 0.000 1.127 607 M CB 0.097 32.471 32.600 -0.378 0.000 1.379 607 M HN -0.367 7.906 8.290 -0.028 0.000 0.420 608 W N -1.382 119.777 121.300 -0.236 0.000 2.424 608 W HA -0.380 4.197 4.660 -0.137 0.000 0.264 608 W C 0.207 176.641 176.519 -0.141 0.000 1.229 608 W CA 2.350 59.607 57.345 -0.147 0.000 1.208 608 W CB 0.514 29.928 29.460 -0.077 0.000 1.127 608 W HN 0.910 9.049 8.180 0.147 0.129 0.588 609 A N -0.958 121.763 122.820 -0.165 0.000 1.855 609 A HA -0.251 3.976 4.320 -0.155 0.000 0.213 609 A C 1.489 178.894 177.584 -0.297 0.000 1.195 609 A CA 2.894 54.806 52.037 -0.209 0.000 0.610 609 A CB -0.652 18.250 19.000 -0.164 0.000 0.837 609 A HN -0.585 7.286 8.150 -0.158 0.185 0.444 610 L N -4.417 116.606 121.223 -0.334 0.000 2.633 610 L HA -0.290 3.918 4.340 -0.220 0.000 0.235 610 L C 1.090 177.835 176.870 -0.208 0.000 1.163 610 L CA 1.263 55.953 54.840 -0.251 0.000 0.859 610 L CB -1.150 40.770 42.059 -0.231 0.000 0.973 610 L HN -0.513 7.468 8.230 -0.415 0.000 0.451 611 K N 0.539 120.738 120.400 -0.335 0.000 2.218 611 K HA -0.090 4.196 4.320 -0.197 -0.085 0.214 611 K C 1.515 177.853 176.600 -0.437 0.000 1.033 611 K CA 2.250 58.311 56.287 -0.377 0.000 0.949 611 K CB 1.008 33.155 32.500 -0.587 0.000 0.993 611 K HN -0.788 6.981 8.250 -0.416 0.232 0.464 612 N N -1.130 117.179 118.700 -0.651 0.000 2.571 612 N HA -0.158 4.357 4.740 -0.374 0.000 0.189 612 N C 1.003 176.359 175.510 -0.257 0.000 1.154 612 N CA 1.126 53.906 53.050 -0.451 0.000 0.907 612 N CB 0.222 38.432 38.487 -0.461 0.000 0.977 612 N HN -0.502 7.317 8.380 -0.935 0.000 0.449 613 G N -2.122 106.527 108.800 -0.253 0.000 2.137 613 G HA2 -0.468 3.376 3.960 -0.192 0.000 0.237 613 G HA3 -0.468 3.393 3.960 -0.163 0.000 0.237 613 G C -0.071 174.726 174.900 -0.171 0.000 1.002 613 G CA -0.069 44.917 45.100 -0.190 0.000 0.702 613 G HN -0.276 7.825 8.290 -0.305 0.006 0.515 614 D N 2.481 122.782 120.400 -0.166 0.000 2.906 614 D HA -0.030 4.562 4.640 -0.079 0.000 0.237 614 D C 0.889 177.112 176.300 -0.127 0.000 1.201 614 D CA -1.150 52.788 54.000 -0.102 0.000 0.998 614 D CB -1.244 39.535 40.800 -0.035 0.000 1.183 614 D HN -0.190 8.021 8.370 -0.211 0.032 0.436 615 L N 0.331 121.435 121.223 -0.197 0.000 2.369 615 L HA -0.367 3.789 4.340 -0.307 0.000 0.220 615 L C 0.738 177.457 176.870 -0.252 0.000 1.119 615 L CA 2.990 57.643 54.840 -0.313 0.000 0.780 615 L CB -0.356 41.412 42.059 -0.486 0.000 0.906 615 L HN 0.836 8.829 8.230 -0.194 0.121 0.442 616 D N -1.912 118.406 120.400 -0.136 0.000 2.234 616 D HA -0.174 4.419 4.640 -0.079 0.000 0.205 616 D C 1.602 177.912 176.300 0.015 0.000 0.962 616 D CA 2.817 56.781 54.000 -0.061 0.000 0.855 616 D CB -0.201 40.581 40.800 -0.031 0.000 0.951 616 D HN -0.348 7.870 8.370 -0.119 0.080 0.500 617 E N -0.707 119.518 120.200 0.042 0.000 2.060 617 E HA -0.082 4.368 4.350 0.167 0.000 0.189 617 E C 2.539 179.301 176.600 0.269 0.000 0.974 617 E CA 2.130 58.623 56.400 0.155 0.000 0.808 617 E CB 0.289 30.084 29.700 0.159 0.000 0.768 617 E HN 0.201 8.493 8.360 -0.004 0.065 0.453 618 V N 1.325 121.321 119.914 0.136 0.000 2.594 618 V HA -0.406 3.915 4.120 0.335 0.000 0.253 618 V C 0.524 176.770 176.094 0.254 0.000 1.069 618 V CA 3.342 65.752 62.300 0.184 0.000 1.082 618 V CB 0.217 32.015 31.823 -0.042 0.000 0.680 618 V HN -0.571 7.628 8.190 0.015 0.000 0.469 619 K N -1.502 118.978 120.400 0.133 0.000 2.283 619 K HA -0.330 4.116 4.320 0.209 0.000 0.202 619 K C 1.814 178.516 176.600 0.170 0.000 1.048 619 K CA 2.977 59.354 56.287 0.149 0.000 0.948 619 K CB -0.438 32.100 32.500 0.063 0.000 0.742 619 K HN -0.644 7.607 8.250 0.047 0.028 0.458 620 D N -0.723 119.787 120.400 0.183 0.000 2.120 620 D HA -0.209 4.461 4.640 0.050 0.000 0.202 620 D C 1.486 177.817 176.300 0.053 0.000 0.972 620 D CA 2.758 56.810 54.000 0.085 0.000 0.837 620 D CB 0.094 40.907 40.800 0.022 0.000 0.989 620 D HN -0.525 7.811 8.370 0.226 0.170 0.469 621 Y N -1.908 118.456 120.300 0.108 0.000 2.089 621 Y HA -0.319 4.234 4.550 0.005 0.000 0.282 621 Y C 2.419 178.359 175.900 0.066 0.000 1.139 621 Y CA 3.415 61.556 58.100 0.069 0.000 1.123 621 Y CB 0.055 38.589 38.460 0.124 0.000 0.980 621 Y HN -0.872 7.789 8.280 0.635 0.000 0.493 622 V N -1.250 118.845 119.914 0.300 0.000 2.568 622 V HA -0.520 3.702 4.120 0.171 0.000 0.253 622 V C 0.516 176.686 176.094 0.125 0.000 1.072 622 V CA 2.597 65.013 62.300 0.194 0.000 1.084 622 V CB -0.100 31.846 31.823 0.206 0.000 0.676 622 V HN -0.453 7.970 8.190 0.389 0.000 0.469 623 A N -2.706 120.184 122.820 0.116 0.000 2.131 623 A HA -0.246 4.120 4.320 0.076 0.000 0.220 623 A C 1.452 179.058 177.584 0.036 0.000 1.158 623 A CA 2.369 54.448 52.037 0.070 0.000 0.665 623 A CB -0.839 18.194 19.000 0.055 0.000 0.795 623 A HN -0.553 7.554 8.150 0.145 0.130 0.460 624 K N -2.065 118.353 120.400 0.030 0.000 1.964 624 K HA -0.156 4.158 4.320 -0.010 0.000 0.218 624 K C 0.891 177.500 176.600 0.015 0.000 1.043 624 K CA 1.053 57.344 56.287 0.006 0.000 0.966 624 K CB 0.588 33.085 32.500 -0.005 0.000 0.739 624 K HN -0.128 7.961 8.250 0.049 0.191 0.443 625 G N -1.663 107.152 108.800 0.025 0.000 3.627 625 G HA2 0.117 4.090 3.960 0.021 0.000 0.295 625 G HA3 0.117 4.086 3.960 0.014 0.000 0.295 625 G C -2.050 172.867 174.900 0.029 0.000 2.784 625 G CA 0.241 45.354 45.100 0.022 0.000 0.644 625 G HN -0.654 7.839 8.290 0.035 -0.183 0.341 626 E N 0.532 120.754 120.200 0.037 0.000 1.820 626 E HA -0.465 3.915 4.350 0.050 0.000 0.296 626 E C -1.732 174.894 176.600 0.044 0.000 1.702 626 E CA 0.868 57.292 56.400 0.040 0.000 1.076 626 E CB -0.478 29.237 29.700 0.024 0.000 0.745 626 E HN -0.134 8.250 8.360 0.040 0.000 0.333 627 D N 1.660 122.099 120.400 0.065 0.000 2.849 627 D HA 0.099 4.767 4.640 0.046 0.000 0.314 627 D C -1.594 174.759 176.300 0.089 0.000 1.210 627 D CA -0.135 53.904 54.000 0.064 0.000 0.756 627 D CB 0.695 41.531 40.800 0.060 0.000 1.222 627 D HN 0.199 8.619 8.370 0.083 0.000 0.521 628 V N -1.978 117.980 119.914 0.073 0.000 2.260 628 V HA 0.302 4.491 4.120 0.115 0.000 0.263 628 V C -1.924 174.196 176.094 0.042 0.000 1.036 628 V CA -2.074 60.273 62.300 0.078 0.000 0.874 628 V CB -0.442 31.422 31.823 0.068 0.000 1.116 628 V HN -0.497 7.726 8.190 0.054 0.000 0.454 629 N N 2.553 121.281 118.700 0.047 0.000 1.890 629 N HA 0.067 5.065 4.740 0.003 -0.257 0.221 629 N C -0.886 174.649 175.510 0.042 0.000 1.445 629 N CA 0.518 53.583 53.050 0.025 0.000 0.703 629 N CB 1.343 39.839 38.487 0.014 0.000 1.071 629 N HN 0.095 8.516 8.380 0.068 0.000 0.582 630 R N 0.169 120.707 120.500 0.064 0.000 2.649 630 R HA 0.090 4.465 4.340 0.057 0.000 0.270 630 R C -0.060 176.300 176.300 0.099 0.000 1.105 630 R CA -0.924 55.218 56.100 0.070 0.000 1.193 630 R CB 0.127 30.462 30.300 0.058 0.000 1.120 630 R HN -0.417 7.898 8.270 0.076 0.000 0.561 631 T N 2.183 116.798 114.554 0.101 0.000 3.185 631 T HA -0.009 4.588 4.350 0.165 -0.147 0.287 631 T C 0.518 175.303 174.700 0.141 0.000 1.051 631 T CA -0.057 62.123 62.100 0.132 0.000 1.051 631 T CB -0.313 68.622 68.868 0.111 0.000 1.034 631 T HN 0.024 8.312 8.240 0.080 0.000 0.685 632 L N 6.904 128.230 121.223 0.173 0.000 2.035 632 L HA -0.423 4.058 4.340 0.235 0.000 0.243 632 L C 0.064 177.014 176.870 0.134 0.000 1.100 632 L CA 2.984 57.929 54.840 0.176 0.000 0.835 632 L CB 0.004 42.156 42.059 0.154 0.000 0.927 632 L HN -0.120 8.217 8.230 0.177 0.000 0.442 633 E N -0.839 119.440 120.200 0.132 0.000 2.004 633 E HA -0.214 4.181 4.350 0.074 0.000 0.193 633 E C 0.664 177.322 176.600 0.095 0.000 0.985 633 E CA 2.153 58.615 56.400 0.104 0.000 0.832 633 E CB 0.042 29.821 29.700 0.132 0.000 0.787 633 E HN -0.030 8.437 8.360 0.179 0.000 0.466 634 G N -3.290 105.571 108.800 0.103 0.000 3.193 634 G HA2 0.028 4.030 3.960 0.070 0.000 0.183 634 G HA3 0.028 4.024 3.960 0.060 0.000 0.183 634 G C -0.859 174.084 174.900 0.071 0.000 1.254 634 G CA 0.013 45.158 45.100 0.075 0.000 0.898 634 G HN -0.000 8.366 8.290 0.127 0.000 0.816 635 G N -0.934 107.923 108.800 0.095 0.000 5.103 635 G HA2 0.190 4.184 3.960 0.058 0.000 0.233 635 G HA3 0.190 4.127 3.960 -0.038 0.000 0.233 635 G C -1.465 173.534 174.900 0.165 0.000 0.910 635 G CA 0.114 45.243 45.100 0.048 0.000 0.763 635 G HN -0.162 8.206 8.290 0.130 0.000 0.290 636 R N -2.581 118.122 120.500 0.338 0.000 2.888 636 R HA 0.728 5.555 4.340 0.812 0.000 0.266 636 R C -1.679 174.866 176.300 0.408 0.000 1.020 636 R CA -1.809 54.609 56.100 0.529 0.000 0.963 636 R CB 4.027 34.591 30.300 0.440 0.000 1.197 636 R HN -0.543 7.881 8.270 0.257 0.000 0.481 637 K N -1.244 119.342 120.400 0.310 0.000 2.166 637 K HA 0.698 5.075 4.320 0.095 0.000 0.245 637 K C -1.094 175.547 176.600 0.069 0.000 0.967 637 K CA -3.567 52.753 56.287 0.055 0.000 0.863 637 K CB 0.724 33.094 32.500 -0.218 0.000 1.107 637 K HN 0.223 8.780 8.250 0.511 0.000 0.436 638 P HA 0.005 4.439 4.420 0.024 0.000 0.263 638 P C -1.104 176.173 177.300 -0.037 0.000 1.386 638 P CA 1.220 64.320 63.100 0.000 0.000 0.797 638 P CB -0.173 31.517 31.700 -0.016 0.000 1.381 639 L N -3.736 117.421 121.223 -0.110 0.000 2.749 639 L HA 0.196 4.485 4.340 -0.084 0.000 0.242 639 L C 0.958 177.736 176.870 -0.154 0.000 1.103 639 L CA 0.045 54.790 54.840 -0.160 0.000 0.906 639 L CB 0.700 42.612 42.059 -0.244 0.000 1.228 639 L HN -0.462 7.518 8.230 -0.170 0.148 0.517 640 H N 0.397 119.471 119.070 0.007 0.000 2.372 640 H HA -0.132 4.377 4.556 -0.079 0.000 0.301 640 H C 2.334 177.565 175.328 -0.162 0.000 1.065 640 H CA 3.691 59.683 56.048 -0.094 0.000 1.364 640 H CB 0.278 29.943 29.762 -0.162 0.000 1.406 640 H HN -0.449 7.756 8.280 -0.125 0.000 0.521 641 Y N -1.512 118.827 120.300 0.066 0.000 2.263 641 Y HA -0.341 4.214 4.550 0.010 0.000 0.292 641 Y C 1.481 177.342 175.900 -0.065 0.000 1.130 641 Y CA 3.650 61.741 58.100 -0.015 0.000 1.179 641 Y CB -0.916 37.502 38.460 -0.070 0.000 0.998 641 Y HN -0.300 8.200 8.280 0.367 0.000 0.532 642 A N -1.829 121.031 122.820 0.066 0.000 1.898 642 A HA -0.267 4.170 4.320 -0.054 -0.149 0.216 642 A C 1.519 179.079 177.584 -0.040 0.000 1.181 642 A CA 2.297 54.320 52.037 -0.024 0.000 0.620 642 A CB -0.628 18.348 19.000 -0.040 0.000 0.819 642 A HN 0.041 8.245 8.150 0.090 0.000 0.442 643 A N -1.905 120.905 122.820 -0.017 0.000 1.873 643 A HA -0.261 4.036 4.320 -0.037 0.000 0.215 643 A C 2.187 179.777 177.584 0.010 0.000 1.186 643 A CA 2.800 54.830 52.037 -0.012 0.000 0.616 643 A CB -0.781 18.230 19.000 0.017 0.000 0.823 643 A HN -0.379 7.768 8.150 -0.005 0.000 0.442 644 D N -2.489 117.929 120.400 0.030 0.000 2.144 644 D HA -0.194 4.512 4.640 0.110 0.000 0.199 644 D C -0.508 175.859 176.300 0.111 0.000 0.984 644 D CA 2.515 56.554 54.000 0.065 0.000 0.834 644 D CB 1.397 42.189 40.800 -0.013 0.000 0.955 644 D HN -0.038 8.343 8.370 0.018 0.000 0.465 645 C N -2.782 116.527 119.300 0.016 0.000 3.079 645 C HA 0.124 4.566 4.460 -0.030 0.000 0.246 645 C C -1.893 173.032 174.990 -0.108 0.000 1.025 645 C CA -0.620 58.385 59.018 -0.021 0.000 1.081 645 C CB -0.803 26.949 27.740 0.021 0.000 1.757 645 C HN -0.025 8.087 8.230 -0.004 0.115 0.646 646 G N 1.446 110.148 108.800 -0.164 0.000 4.044 646 G HA2 0.223 4.095 3.960 -0.148 0.000 0.297 646 G HA3 0.223 4.159 3.960 -0.120 -0.048 0.297 646 G C -1.141 173.654 174.900 -0.175 0.000 1.101 646 G CA -0.869 44.141 45.100 -0.150 0.000 0.884 646 G HN 0.250 8.411 8.290 -0.215 0.000 0.538 647 Q N -2.857 116.811 119.800 -0.219 0.000 2.243 647 Q HA -0.349 3.869 4.340 -0.203 0.000 0.208 647 Q C -0.668 175.224 176.000 -0.179 0.000 0.722 647 Q CA 1.621 57.310 55.803 -0.190 0.000 1.420 647 Q CB -1.382 27.279 28.738 -0.129 0.000 1.787 647 Q HN 0.404 8.462 8.270 -0.240 0.069 0.653 648 L N -9.248 111.856 121.223 -0.199 0.000 4.937 648 L HA -0.454 3.811 4.340 -0.126 0.000 0.422 648 L C -0.231 176.610 176.870 -0.049 0.000 1.059 648 L CA 2.000 56.763 54.840 -0.129 0.000 1.111 648 L CB -2.898 39.088 42.059 -0.122 0.000 2.033 648 L HN 0.413 8.373 8.230 -0.228 0.134 0.708 649 E N -4.368 115.805 120.200 -0.044 0.000 2.514 649 E HA 0.111 4.507 4.350 0.076 0.000 0.215 649 E C 0.453 177.087 176.600 0.056 0.000 0.946 649 E CA 0.136 56.551 56.400 0.025 0.000 1.038 649 E CB 1.897 31.590 29.700 -0.011 0.000 1.069 649 E HN 0.117 8.249 8.360 -0.086 0.176 0.503 650 I N -0.875 119.678 120.570 -0.028 0.000 2.585 650 I HA -0.179 3.937 4.170 -0.090 0.000 0.254 650 I C 0.900 177.054 176.117 0.062 0.000 1.129 650 I CA 2.012 63.291 61.300 -0.035 0.000 1.455 650 I CB 0.808 38.742 38.000 -0.109 0.000 1.111 650 I HN -0.080 8.092 8.210 -0.063 0.000 0.433 651 L N -3.888 117.350 121.223 0.026 0.000 1.994 651 L HA -0.336 4.008 4.340 0.008 0.000 0.208 651 L C 1.592 178.497 176.870 0.058 0.000 1.071 651 L CA 2.696 57.549 54.840 0.022 0.000 0.745 651 L CB -1.597 40.456 42.059 -0.010 0.000 0.892 651 L HN -0.309 7.916 8.230 -0.009 0.000 0.431 652 E N -1.858 118.386 120.200 0.074 0.000 2.267 652 E HA -0.413 3.943 4.350 0.010 0.000 0.197 652 E C 1.923 178.550 176.600 0.045 0.000 0.998 652 E CA 2.541 58.971 56.400 0.050 0.000 0.830 652 E CB -0.059 29.670 29.700 0.049 0.000 0.751 652 E HN 0.187 8.588 8.360 0.069 0.000 0.491 653 F N -0.401 119.533 119.950 -0.026 0.000 2.078 653 F HA -0.217 4.305 4.527 -0.009 0.000 0.282 653 F C 1.558 177.352 175.800 -0.010 0.000 1.246 653 F CA 3.110 61.101 58.000 -0.015 0.000 1.116 653 F CB 0.320 39.312 39.000 -0.013 0.000 0.995 653 F HN -0.946 7.390 8.300 0.339 0.167 0.499 654 L N -5.455 115.922 121.223 0.257 0.000 2.787 654 L HA -0.266 4.159 4.340 0.142 0.000 0.242 654 L C 0.391 177.293 176.870 0.054 0.000 1.193 654 L CA 1.136 56.055 54.840 0.131 0.000 0.837 654 L CB -2.743 39.375 42.059 0.098 0.000 0.981 654 L HN -0.001 8.439 8.230 0.349 0.000 0.460 655 L N -1.840 119.402 121.223 0.032 0.000 2.349 655 L HA 0.002 4.335 4.340 -0.012 0.000 0.200 655 L C 1.357 178.209 176.870 -0.030 0.000 1.064 655 L CA 1.712 56.547 54.840 -0.007 0.000 0.821 655 L CB 0.943 42.996 42.059 -0.010 0.000 1.027 655 L HN -0.152 7.932 8.230 0.054 0.179 0.476 656 L N -1.703 119.483 121.223 -0.061 0.000 2.187 656 L HA -0.321 3.978 4.340 -0.069 0.000 0.213 656 L C 1.180 178.011 176.870 -0.065 0.000 1.100 656 L CA 2.453 57.242 54.840 -0.086 0.000 0.765 656 L CB -0.123 41.842 42.059 -0.158 0.000 0.904 656 L HN 0.089 8.195 8.230 -0.072 0.080 0.437 657 K N -0.866 119.507 120.400 -0.046 0.000 2.004 657 K HA -0.132 4.170 4.320 -0.030 0.000 0.217 657 K C 1.488 178.081 176.600 -0.011 0.000 1.026 657 K CA 1.276 57.550 56.287 -0.020 0.000 0.979 657 K CB -0.455 32.053 32.500 0.013 0.000 0.818 657 K HN -0.643 7.547 8.250 -0.039 0.036 0.447 658 G N -2.678 106.123 108.800 0.001 0.000 2.632 658 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.183 658 G HA3 -0.004 3.958 3.960 0.004 0.000 0.183 658 G C -0.898 173.994 174.900 -0.013 0.000 1.592 658 G CA 0.061 45.160 45.100 -0.001 0.000 0.880 658 G HN 0.250 8.548 8.290 0.013 0.000 0.399 659 A N -1.464 121.346 122.820 -0.018 0.000 2.268 659 A HA 0.059 4.362 4.320 -0.027 0.000 0.224 659 A C -0.818 176.744 177.584 -0.037 0.000 2.862 659 A CA -0.192 51.830 52.037 -0.026 0.000 1.769 659 A CB 0.003 18.990 19.000 -0.021 0.000 0.244 659 A HN 0.219 8.359 8.150 -0.017 0.000 0.706 660 D N -0.640 119.732 120.400 -0.047 0.000 2.417 660 D HA -0.191 4.404 4.640 -0.074 0.000 0.240 660 D C -0.206 176.040 176.300 -0.091 0.000 1.062 660 D CA 1.467 55.420 54.000 -0.078 0.000 0.959 660 D CB -0.734 40.006 40.800 -0.101 0.000 0.877 660 D HN 0.404 8.751 8.370 -0.038 0.000 0.528 661 I N -4.116 116.417 120.570 -0.062 0.000 3.241 661 I HA -0.202 3.931 4.170 -0.062 0.000 0.280 661 I C -1.257 174.834 176.117 -0.044 0.000 1.320 661 I CA 0.124 61.393 61.300 -0.052 0.000 1.413 661 I CB -0.295 37.685 38.000 -0.034 0.000 1.060 661 I HN -0.097 7.892 8.210 -0.049 0.192 0.500 662 N N -3.776 114.894 118.700 -0.051 0.000 1.863 662 N HA -0.060 4.661 4.740 -0.031 0.000 0.241 662 N C 0.148 175.629 175.510 -0.048 0.000 1.395 662 N CA 0.436 53.464 53.050 -0.038 0.000 0.765 662 N CB -0.080 38.395 38.487 -0.021 0.000 1.120 662 N HN -0.782 7.438 8.380 -0.060 0.124 0.510 663 A N 1.270 124.054 122.820 -0.059 0.000 2.023 663 A HA -0.161 4.137 4.320 -0.037 0.000 0.223 663 A C -1.076 176.463 177.584 -0.074 0.000 1.180 663 A CA 1.755 53.757 52.037 -0.058 0.000 0.659 663 A CB -1.647 17.314 19.000 -0.064 0.000 0.817 663 A HN -0.507 7.521 8.150 -0.060 0.085 0.466 664 P HA -0.121 4.127 4.420 -0.287 0.000 0.258 664 P C -1.367 175.913 177.300 -0.034 0.000 1.172 664 P CA 0.565 63.573 63.100 -0.154 0.000 0.762 664 P CB -0.405 31.207 31.700 -0.147 0.000 0.764 665 D N 2.389 122.805 120.400 0.027 0.000 2.871 665 D HA -0.088 4.510 4.640 -0.069 0.000 0.291 665 D C 1.380 177.561 176.300 -0.199 0.000 1.150 665 D CA 1.625 55.596 54.000 -0.048 0.000 0.999 665 D CB 1.279 42.065 40.800 -0.024 0.000 1.452 665 D HN 0.299 8.742 8.370 0.122 0.000 0.465 666 K N -0.116 120.259 120.400 -0.041 0.000 2.366 666 K HA -0.100 3.968 4.320 -0.421 0.000 0.198 666 K C 0.672 177.118 176.600 -0.257 0.000 1.044 666 K CA 2.099 58.251 56.287 -0.224 0.000 0.973 666 K CB -0.784 31.654 32.500 -0.104 0.000 0.767 666 K HN 0.307 8.650 8.250 0.156 0.000 0.475 667 H N -4.984 113.993 119.070 -0.154 0.000 2.551 667 H HA 0.044 4.612 4.556 0.020 0.000 0.266 667 H C -0.064 175.281 175.328 0.028 0.000 0.977 667 H CA -0.305 55.732 56.048 -0.019 0.000 1.163 667 H CB -0.975 28.826 29.762 0.066 0.000 1.381 667 H HN -0.353 8.215 8.280 0.557 0.046 0.581 668 H N -3.761 115.393 119.070 0.140 0.000 2.636 668 H HA -0.453 4.145 4.556 0.069 0.000 0.312 668 H C -1.717 173.653 175.328 0.071 0.000 1.106 668 H CA 1.818 57.911 56.048 0.076 0.000 1.139 668 H CB -2.153 27.630 29.762 0.035 0.000 1.423 668 H HN -0.577 7.298 8.280 -0.376 0.179 0.407 669 I N -5.087 115.576 120.570 0.156 0.000 2.721 669 I HA 0.226 4.610 4.170 0.099 -0.154 0.292 669 I C -1.917 174.274 176.117 0.122 0.000 1.674 669 I CA -0.740 60.633 61.300 0.121 0.000 0.993 669 I CB 3.458 41.519 38.000 0.101 0.000 1.448 669 I HN -0.330 7.947 8.210 0.144 0.019 0.500 670 T N 1.431 116.042 114.554 0.094 0.000 2.912 670 T HA 0.541 4.927 4.350 0.060 0.000 0.280 670 T C -0.594 174.189 174.700 0.138 0.000 0.989 670 T CA -3.331 58.817 62.100 0.081 0.000 0.995 670 T CB -0.018 68.872 68.868 0.037 0.000 1.077 670 T HN -0.127 8.159 8.240 0.078 0.000 0.531 671 P HA 0.070 4.669 4.420 0.298 0.000 0.220 671 P C 0.551 177.899 177.300 0.079 0.000 1.152 671 P CA 1.760 64.925 63.100 0.109 0.000 0.812 671 P CB 0.270 31.925 31.700 -0.074 0.000 0.792 672 L N -2.448 118.802 121.223 0.045 0.000 2.021 672 L HA -0.365 3.992 4.340 0.030 0.000 0.215 672 L C 1.976 178.878 176.870 0.053 0.000 1.074 672 L CA 3.265 58.128 54.840 0.038 0.000 0.760 672 L CB -0.353 41.722 42.059 0.027 0.000 0.889 672 L HN -0.289 7.936 8.230 0.031 0.023 0.433 673 L N -5.137 116.122 121.223 0.061 0.000 2.201 673 L HA -0.273 4.102 4.340 0.059 0.000 0.212 673 L C 0.805 177.721 176.870 0.077 0.000 1.105 673 L CA 2.616 57.494 54.840 0.063 0.000 0.775 673 L CB -0.371 41.720 42.059 0.054 0.000 0.913 673 L HN -0.151 8.118 8.230 0.062 -0.001 0.440 674 S N 0.866 116.619 115.700 0.088 0.000 2.374 674 S HA -0.336 4.171 4.470 0.061 0.000 0.227 674 S C 1.624 176.279 174.600 0.091 0.000 1.037 674 S CA 3.094 61.348 58.200 0.090 0.000 1.024 674 S CB -0.903 62.389 63.200 0.154 0.000 0.861 674 S HN -0.166 8.047 8.310 0.101 0.157 0.456 675 A N 0.665 123.536 122.820 0.085 0.000 2.014 675 A HA -0.112 4.272 4.320 0.107 0.000 0.218 675 A C 1.883 179.513 177.584 0.077 0.000 1.163 675 A CA 1.955 54.046 52.037 0.089 0.000 0.652 675 A CB -0.275 18.771 19.000 0.076 0.000 0.808 675 A HN -0.775 7.414 8.150 0.078 0.009 0.449 676 V N 0.492 120.453 119.914 0.078 0.000 2.215 676 V HA -0.521 3.629 4.120 0.051 0.000 0.249 676 V C 1.151 177.293 176.094 0.080 0.000 1.054 676 V CA 4.493 66.838 62.300 0.075 0.000 1.012 676 V CB 0.178 32.054 31.823 0.089 0.000 0.639 676 V HN -0.790 7.311 8.190 0.078 0.136 0.448 677 Y N -2.202 118.094 120.300 -0.007 0.000 2.685 677 Y HA -0.157 4.380 4.550 -0.022 0.000 0.365 677 Y C -0.964 174.919 175.900 -0.028 0.000 1.113 677 Y CA 0.390 58.478 58.100 -0.020 0.000 1.470 677 Y CB -1.275 37.172 38.460 -0.023 0.000 1.361 677 Y HN -0.492 7.924 8.280 0.228 0.000 0.490 678 E N -0.094 120.054 120.200 -0.088 0.000 2.441 678 E HA 0.136 4.406 4.350 -0.132 0.000 0.212 678 E C 0.397 176.851 176.600 -0.243 0.000 0.840 678 E CA -0.291 56.039 56.400 -0.116 0.000 1.143 678 E CB 2.008 31.729 29.700 0.036 0.000 1.153 678 E HN -0.196 7.943 8.360 -0.047 0.193 0.539 679 G N -1.222 107.463 108.800 -0.191 0.000 2.217 679 G HA2 -0.395 3.473 3.960 -0.153 0.000 0.246 679 G HA3 -0.395 3.408 3.960 -0.262 0.000 0.246 679 G C 0.385 175.190 174.900 -0.159 0.000 0.990 679 G CA 0.915 45.894 45.100 -0.202 0.000 0.627 679 G HN -0.465 7.752 8.290 -0.122 0.000 0.522 680 H N 0.338 119.380 119.070 -0.047 0.000 2.307 680 H HA -0.168 4.367 4.556 -0.034 0.000 0.303 680 H C 1.490 176.804 175.328 -0.023 0.000 1.073 680 H CA 2.549 58.578 56.048 -0.032 0.000 1.338 680 H CB 0.950 30.696 29.762 -0.027 0.000 1.389 680 H HN -0.287 7.851 8.280 -0.083 0.093 0.503 681 V N -6.011 113.976 119.914 0.121 0.000 1.661 681 V HA -0.566 3.587 4.120 0.055 0.000 0.041 681 V C 0.286 176.413 176.094 0.055 0.000 0.464 681 V CA 1.733 64.070 62.300 0.063 0.000 1.482 681 V CB -1.074 30.768 31.823 0.032 0.000 1.753 681 V HN -0.468 7.799 8.190 0.128 0.000 0.767 682 S N -0.171 115.574 115.700 0.076 0.000 2.447 682 S HA -0.248 4.241 4.470 0.032 0.000 0.233 682 S C 1.268 175.875 174.600 0.012 0.000 1.006 682 S CA 3.473 61.696 58.200 0.039 0.000 0.957 682 S CB -0.200 63.023 63.200 0.038 0.000 0.773 682 S HN 0.440 8.596 8.310 0.136 0.236 0.507 683 C N -3.001 116.304 119.300 0.008 0.000 2.541 683 C HA -0.044 4.410 4.460 -0.010 0.000 0.284 683 C C 1.447 176.442 174.990 0.007 0.000 1.341 683 C CA 0.981 59.996 59.018 -0.004 0.000 1.732 683 C CB -0.530 27.199 27.740 -0.019 0.000 2.126 683 C HN -0.080 8.132 8.230 0.028 0.034 0.505 684 V N 2.380 122.305 119.914 0.018 0.000 2.428 684 V HA -0.541 3.588 4.120 0.016 0.000 0.255 684 V C 1.379 177.480 176.094 0.012 0.000 1.080 684 V CA 3.308 65.619 62.300 0.018 0.000 1.083 684 V CB -0.885 30.953 31.823 0.026 0.000 0.665 684 V HN -0.382 7.825 8.190 0.028 0.000 0.461 685 K N 0.351 120.758 120.400 0.012 0.000 1.963 685 K HA -0.260 4.065 4.320 0.008 0.000 0.216 685 K C 2.226 178.828 176.600 0.004 0.000 1.045 685 K CA 3.140 59.432 56.287 0.008 0.000 0.954 685 K CB -0.152 32.353 32.500 0.008 0.000 0.732 685 K HN -0.899 7.335 8.250 0.015 0.024 0.442 686 L N -3.169 118.055 121.223 0.002 0.000 2.642 686 L HA -0.193 4.146 4.340 -0.002 0.000 0.236 686 L C 1.140 178.008 176.870 -0.004 0.000 1.169 686 L CA 1.349 56.188 54.840 -0.002 0.000 0.851 686 L CB -0.860 41.198 42.059 -0.001 0.000 0.968 686 L HN -0.175 8.056 8.230 0.003 0.000 0.453 687 L N -1.179 120.043 121.223 -0.002 0.000 2.051 687 L HA -0.059 4.277 4.340 -0.007 0.000 0.202 687 L C 1.808 178.675 176.870 -0.005 0.000 1.097 687 L CA 1.992 56.830 54.840 -0.004 0.000 0.762 687 L CB 0.143 42.202 42.059 0.000 0.000 0.913 687 L HN -0.445 7.619 8.230 0.001 0.167 0.447 688 L N -0.778 120.445 121.223 -0.001 0.000 2.270 688 L HA -0.442 3.897 4.340 -0.002 0.000 0.217 688 L C 2.397 179.264 176.870 -0.004 0.000 1.107 688 L CA 2.895 57.734 54.840 -0.001 0.000 0.772 688 L CB -0.389 41.672 42.059 0.002 0.000 0.902 688 L HN -0.403 7.828 8.230 0.002 0.000 0.439 689 S N -0.218 115.479 115.700 -0.005 0.000 2.440 689 S HA -0.296 4.170 4.470 -0.006 0.000 0.238 689 S C 0.930 175.523 174.600 -0.011 0.000 1.010 689 S CA 3.141 61.337 58.200 -0.008 0.000 0.972 689 S CB -0.337 62.857 63.200 -0.009 0.000 0.774 689 S HN -0.300 7.943 8.310 -0.004 0.065 0.501 690 K N -1.484 118.909 120.400 -0.013 0.000 2.367 690 K HA 0.056 4.365 4.320 -0.017 0.000 0.194 690 K C 0.304 176.896 176.600 -0.013 0.000 1.027 690 K CA -0.843 55.434 56.287 -0.016 0.000 1.075 690 K CB 0.929 33.417 32.500 -0.021 0.000 0.845 690 K HN -0.009 8.062 8.250 -0.011 0.172 0.529 691 G N -1.404 107.390 108.800 -0.009 0.000 2.793 691 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.197 691 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.197 691 G C -1.299 173.598 174.900 -0.005 0.000 2.112 691 G CA -0.089 45.006 45.100 -0.007 0.000 1.556 691 G HN -0.090 7.975 8.290 -0.008 0.220 0.534 692 A N 2.351 125.167 122.820 -0.007 0.000 2.539 692 A HA -0.448 3.868 4.320 -0.007 0.000 0.333 692 A C -0.266 177.318 177.584 0.001 0.000 1.513 692 A CA 0.998 53.032 52.037 -0.005 0.000 1.175 692 A CB -0.947 18.051 19.000 -0.004 0.000 0.823 692 A HN 0.270 8.414 8.150 -0.010 0.000 0.443 693 D N -4.122 116.279 120.400 0.001 0.000 3.698 693 D HA -0.363 4.244 4.640 0.002 0.035 0.157 693 D C -0.044 176.260 176.300 0.006 0.000 0.888 693 D CA 2.111 56.113 54.000 0.003 0.000 0.917 693 D CB -0.308 40.495 40.800 0.005 0.000 0.441 693 D HN -0.055 8.172 8.370 -0.002 0.142 0.390 694 K N -2.999 117.406 120.400 0.009 0.000 2.604 694 K HA -0.001 4.326 4.320 0.012 0.000 0.201 694 K C -2.048 174.561 176.600 0.015 0.000 1.733 694 K CA 0.848 57.142 56.287 0.012 0.000 1.115 694 K CB 2.237 34.743 32.500 0.010 0.000 1.532 694 K HN 0.079 8.334 8.250 0.009 0.000 0.595 695 T N -2.217 112.346 114.554 0.015 0.000 3.523 695 T HA 0.291 4.653 4.350 0.021 0.000 0.265 695 T C 0.214 174.925 174.700 0.018 0.000 0.986 695 T CA -0.724 61.387 62.100 0.018 0.000 1.616 695 T CB 0.792 69.670 68.868 0.017 0.000 0.803 695 T HN -0.764 7.484 8.240 0.012 0.000 0.603 696 V N -2.442 117.483 119.914 0.019 0.000 2.992 696 V HA 0.255 4.385 4.120 0.016 0.000 0.250 696 V C 0.005 176.115 176.094 0.026 0.000 1.090 696 V CA 1.118 63.429 62.300 0.018 0.000 1.101 696 V CB 0.281 32.112 31.823 0.012 0.000 0.743 696 V HN 0.191 8.392 8.190 0.019 0.000 0.468 697 K N 0.986 121.406 120.400 0.034 0.000 2.665 697 K HA 0.140 4.492 4.320 0.054 0.000 0.194 697 K C -0.896 175.738 176.600 0.057 0.000 1.135 697 K CA -0.160 56.157 56.287 0.050 0.000 1.089 697 K CB 0.926 33.456 32.500 0.051 0.000 0.817 697 K HN -0.089 8.180 8.250 0.031 0.000 0.506 698 G N -0.153 108.673 108.800 0.043 0.000 2.415 698 G HA2 0.168 4.154 3.960 0.043 0.000 0.269 698 G HA3 0.168 4.147 3.960 0.031 0.000 0.269 698 G C -1.104 173.816 174.900 0.033 0.000 1.209 698 G CA -2.059 43.063 45.100 0.038 0.000 0.835 698 G HN -0.408 7.903 8.290 0.035 0.000 0.534 699 P HA -0.211 4.220 4.420 0.017 0.000 0.218 699 P C -1.188 176.119 177.300 0.011 0.000 1.147 699 P CA 1.311 64.420 63.100 0.015 0.000 0.827 699 P CB 0.248 31.950 31.700 0.004 0.000 0.778 700 D N -6.353 114.055 120.400 0.013 0.000 5.535 700 D HA -0.090 4.557 4.640 0.012 0.000 0.338 700 D C 0.220 176.527 176.300 0.011 0.000 1.929 700 D CA 0.213 54.220 54.000 0.011 0.000 0.947 700 D CB -0.706 40.097 40.800 0.006 0.000 2.147 700 D HN -0.432 7.903 8.370 0.016 0.045 0.618 701 G N 0.965 109.770 108.800 0.008 0.000 2.920 701 G HA2 0.023 3.989 3.960 0.010 0.000 0.208 701 G HA3 0.023 3.987 3.960 0.007 0.000 0.208 701 G C 0.705 175.611 174.900 0.010 0.000 1.159 701 G CA 0.171 45.276 45.100 0.008 0.000 0.784 701 G HN 0.048 8.341 8.290 0.006 0.000 0.535 702 L N 0.008 121.237 121.223 0.009 0.000 1.944 702 L HA -0.322 4.093 4.340 0.008 -0.071 0.218 702 L C 0.837 177.717 176.870 0.016 0.000 1.075 702 L CA 2.750 57.596 54.840 0.010 0.000 0.767 702 L CB 0.025 42.087 42.059 0.005 0.000 0.890 702 L HN -0.375 7.779 8.230 0.008 0.080 0.434 703 T N -1.221 113.344 114.554 0.019 0.000 1.843 703 T HA -0.546 3.820 4.350 0.027 0.000 0.104 703 T C 0.266 174.983 174.700 0.029 0.000 1.817 703 T CA 2.817 64.931 62.100 0.024 0.000 0.783 703 T CB -0.386 68.495 68.868 0.021 0.000 0.774 703 T HN -0.076 8.175 8.240 0.018 0.000 0.404 704 A N -2.172 120.663 122.820 0.025 0.000 2.229 704 A HA 0.162 4.503 4.320 0.035 0.000 0.211 704 A C 1.205 178.803 177.584 0.024 0.000 1.193 704 A CA 0.883 52.936 52.037 0.027 0.000 0.879 704 A CB 0.548 19.561 19.000 0.022 0.000 0.911 704 A HN 0.255 8.418 8.150 0.021 0.000 0.492 705 L N -0.460 120.774 121.223 0.019 0.000 1.925 705 L HA -0.302 4.046 4.340 0.014 0.000 0.215 705 L C 0.619 177.499 176.870 0.017 0.000 1.082 705 L CA 2.840 57.689 54.840 0.015 0.000 0.764 705 L CB -0.013 42.053 42.059 0.011 0.000 0.887 705 L HN -0.740 7.501 8.230 0.017 0.000 0.432 706 E N -1.815 118.393 120.200 0.014 0.000 2.416 706 E HA -0.151 4.206 4.350 0.012 0.000 0.189 706 E C 0.312 176.924 176.600 0.020 0.000 1.091 706 E CA 0.642 57.049 56.400 0.012 0.000 0.889 706 E CB -0.426 29.276 29.700 0.003 0.000 1.015 706 E HN -0.386 7.906 8.360 0.012 0.075 0.479 707 A N -0.993 121.847 122.820 0.033 0.000 1.849 707 A HA 0.073 4.424 4.320 0.052 0.000 0.214 707 A C 0.271 177.909 177.584 0.091 0.000 1.269 707 A CA 1.888 53.961 52.037 0.060 0.000 0.605 707 A CB 0.689 19.727 19.000 0.063 0.000 0.937 707 A HN -0.030 7.977 8.150 0.030 0.161 0.461 708 T N -3.347 111.249 114.554 0.070 0.000 2.544 708 T HA 0.247 4.648 4.350 0.084 0.000 0.231 708 T C -1.819 172.902 174.700 0.035 0.000 0.794 708 T CA -0.921 61.217 62.100 0.065 0.000 1.261 708 T CB 1.294 70.194 68.868 0.052 0.000 1.525 708 T HN -0.662 7.609 8.240 0.052 0.000 0.477 709 D N -2.709 117.703 120.400 0.020 0.000 2.480 709 D HA -0.008 4.640 4.640 0.013 0.000 0.276 709 D C -1.072 175.230 176.300 0.003 0.000 1.294 709 D CA -0.049 53.958 54.000 0.011 0.000 0.829 709 D CB 0.205 41.011 40.800 0.010 0.000 1.242 709 D HN -0.027 8.352 8.370 0.015 0.000 0.513 710 N N -0.314 118.385 118.700 -0.002 0.000 2.482 710 N HA -0.028 4.706 4.740 -0.010 0.000 0.260 710 N C 1.245 176.753 175.510 -0.004 0.000 1.236 710 N CA -0.787 52.258 53.050 -0.009 0.000 0.938 710 N CB 1.162 39.637 38.487 -0.021 0.000 1.128 710 N HN -0.326 8.054 8.380 -0.001 0.000 0.448 711 Q N 2.025 121.822 119.800 -0.005 0.000 2.297 711 Q HA -0.286 4.054 4.340 0.001 0.000 0.204 711 Q C 1.682 177.682 176.000 -0.001 0.000 0.962 711 Q CA 2.756 58.558 55.803 -0.002 0.000 0.879 711 Q CB 0.003 28.739 28.738 -0.002 0.000 0.947 711 Q HN 0.629 8.894 8.270 -0.008 0.000 0.462 712 A N 0.860 123.678 122.820 -0.004 0.000 1.835 712 A HA -0.191 4.129 4.320 0.000 0.000 0.215 712 A C 1.835 179.422 177.584 0.004 0.000 1.199 712 A CA 2.928 54.964 52.037 -0.002 0.000 0.615 712 A CB -1.272 17.723 19.000 -0.008 0.000 0.838 712 A HN 0.091 8.196 8.150 -0.008 0.041 0.444 713 I N -4.869 115.704 120.570 0.005 0.000 2.353 713 I HA -0.216 3.963 4.170 0.016 0.000 0.248 713 I C 1.061 177.186 176.117 0.014 0.000 1.119 713 I CA 2.262 63.570 61.300 0.013 0.000 1.417 713 I CB -1.302 36.709 38.000 0.019 0.000 1.078 713 I HN -0.511 7.698 8.210 -0.001 0.000 0.421 714 K N 0.067 120.474 120.400 0.011 0.000 2.218 714 K HA -0.294 4.033 4.320 0.012 0.000 0.205 714 K C 2.572 179.178 176.600 0.009 0.000 1.046 714 K CA 2.268 58.561 56.287 0.010 0.000 0.933 714 K CB 0.157 32.661 32.500 0.007 0.000 0.728 714 K HN -0.356 7.899 8.250 0.008 0.000 0.454 715 A N -2.265 120.560 122.820 0.008 0.000 2.394 715 A HA -0.212 4.111 4.320 0.006 0.000 0.212 715 A C -0.757 176.832 177.584 0.008 0.000 1.281 715 A CA 1.621 53.662 52.037 0.007 0.000 0.707 715 A CB -0.801 18.204 19.000 0.008 0.000 0.781 715 A HN -0.124 7.896 8.150 0.007 0.134 0.531 716 L N -2.865 118.363 121.223 0.009 0.000 2.727 716 L HA 0.150 4.495 4.340 0.008 0.000 0.255 716 L C -1.161 175.715 176.870 0.010 0.000 0.983 716 L CA 0.087 54.933 54.840 0.009 0.000 0.945 716 L CB 2.005 44.071 42.059 0.011 0.000 1.242 716 L HN 0.428 8.301 8.230 0.010 0.363 0.449 717 L N 1.587 122.814 121.223 0.008 0.000 2.200 717 L HA -0.155 4.190 4.340 0.007 0.000 0.307 717 L C -2.308 174.565 176.870 0.006 0.000 0.986 717 L CA -0.007 54.838 54.840 0.008 0.000 1.161 717 L CB 1.027 43.092 42.059 0.009 0.000 0.951 717 L HN -0.184 8.050 8.230 0.007 0.000 0.281 718 Q N 0.000 119.804 119.800 0.006 0.000 2.315 718 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 718 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 718 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 718 Q HN 0.000 8.274 8.270 0.006 0.000 0.481