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 2rq5_1_A DATA FIRST_RESID 610 DATA SEQUENCE GPLGSLGRRW GPNVQRLACI KKHLRSQGIT MDELPLIGGC ELDLACFFRL DATA SEQUENCE INEMGGMQQV TDLKKWNKLA DMLRIPKTAQ DRLAKLQEAY CQYLLSYDSL DATA SEQUENCE SPEEHRRLEK EVLMEKEILE K 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 610 G HA2 0.000 nan 3.960 nan 0.000 0.244 610 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 610 G C 0.000 174.905 174.900 0.009 0.000 0.946 610 G CA 0.000 45.105 45.100 0.008 0.000 0.502 611 P HA 0.049 4.474 4.420 0.008 0.000 0.221 611 P C 0.043 177.350 177.300 0.011 0.000 1.150 611 P CA 0.272 63.377 63.100 0.009 0.000 0.800 611 P CB 0.595 32.300 31.700 0.008 0.000 0.787 612 L N -1.106 120.125 121.223 0.012 0.000 2.490 612 L HA -0.048 4.302 4.340 0.016 0.000 0.245 612 L C 0.071 176.952 176.870 0.018 0.000 1.185 612 L CA 0.324 55.173 54.840 0.016 0.000 0.813 612 L CB 0.079 42.147 42.059 0.016 0.000 1.233 612 L HN -0.765 7.445 8.230 0.011 0.027 0.489 613 G N -0.671 108.143 108.800 0.024 0.000 2.742 613 G HA2 -0.198 3.783 3.960 0.034 0.000 0.257 613 G HA3 -0.198 3.776 3.960 0.023 0.000 0.257 613 G C -0.360 174.556 174.900 0.026 0.000 1.143 613 G CA 0.044 45.161 45.100 0.027 0.000 1.064 613 G HN 0.578 8.883 8.290 0.026 0.000 0.529 614 S N -0.329 115.390 115.700 0.032 0.000 2.602 614 S HA -0.006 4.477 4.470 0.021 0.000 0.246 614 S C 0.817 175.436 174.600 0.032 0.000 1.009 614 S CA -0.588 57.629 58.200 0.028 0.000 1.052 614 S CB 0.437 63.654 63.200 0.028 0.000 0.778 614 S HN -0.017 8.316 8.310 0.037 0.000 0.455 615 L N 0.511 121.755 121.223 0.036 0.000 2.468 615 L HA -0.155 4.215 4.340 0.049 0.000 0.253 615 L C 0.723 177.595 176.870 0.004 0.000 1.237 615 L CA 0.845 55.705 54.840 0.034 0.000 0.823 615 L CB 0.247 42.332 42.059 0.044 0.000 1.124 615 L HN -0.640 7.512 8.230 0.036 0.099 0.504 616 G N -2.919 105.868 108.800 -0.023 0.000 3.638 616 G HA2 -0.129 3.807 3.960 -0.040 0.000 0.196 616 G HA3 -0.129 3.814 3.960 -0.027 0.000 0.196 616 G C -1.108 173.748 174.900 -0.074 0.000 1.315 616 G CA -0.391 44.685 45.100 -0.040 0.000 0.944 616 G HN 0.496 8.767 8.290 -0.032 0.000 0.434 617 R N 0.888 121.343 120.500 -0.075 0.000 3.091 617 R HA 0.302 4.571 4.340 -0.117 0.000 0.197 617 R C -1.317 174.879 176.300 -0.173 0.000 1.554 617 R CA -1.245 54.793 56.100 -0.104 0.000 0.895 617 R CB 0.883 31.146 30.300 -0.061 0.000 2.235 617 R HN -0.118 8.124 8.270 -0.047 0.000 0.512 618 R N -0.222 120.189 120.500 -0.149 0.000 2.491 618 R HA -0.043 4.040 4.340 -0.429 0.000 0.283 618 R C 0.865 177.139 176.300 -0.042 0.000 1.072 618 R CA -0.345 55.636 56.100 -0.198 0.000 1.048 618 R CB 0.164 30.414 30.300 -0.084 0.000 0.983 618 R HN 0.110 8.322 8.270 -0.096 0.000 0.450 619 W N 0.016 121.316 121.300 0.001 0.000 2.905 619 W HA 0.012 4.672 4.660 0.001 0.000 0.251 619 W C -0.157 176.362 176.519 0.000 0.000 1.305 619 W CA -1.639 55.707 57.345 0.000 0.000 1.465 619 W CB -0.139 29.321 29.460 -0.001 0.000 1.122 619 W HN 0.207 7.980 8.180 -0.678 0.000 0.659 620 G N -0.969 108.107 108.800 0.459 0.000 2.406 620 G HA2 -0.180 3.883 3.960 0.171 0.000 0.680 620 G HA3 -0.180 3.887 3.960 0.178 0.000 0.680 620 G C -1.708 173.336 174.900 0.241 0.000 1.338 620 G CA -0.616 44.634 45.100 0.250 0.000 0.941 620 G HN -0.755 7.773 8.290 0.473 0.045 0.633 621 P HA -0.128 4.359 4.420 0.112 0.000 0.216 621 P C 0.530 177.848 177.300 0.030 0.000 1.153 621 P CA 1.674 64.827 63.100 0.089 0.000 0.844 621 P CB 0.469 32.209 31.700 0.066 0.000 0.787 622 N N -1.629 117.076 118.700 0.010 0.000 2.166 622 N HA -0.218 4.504 4.740 -0.030 0.000 0.186 622 N C 2.022 177.459 175.510 -0.122 0.000 1.019 622 N CA 3.178 56.206 53.050 -0.037 0.000 0.856 622 N CB -0.672 37.800 38.487 -0.024 0.000 0.993 622 N HN 0.524 8.923 8.380 0.031 0.000 0.426 623 V N 1.031 120.837 119.914 -0.182 0.000 2.488 623 V HA -0.214 3.645 4.120 -0.434 0.000 0.246 623 V C 2.005 177.744 176.094 -0.592 0.000 1.046 623 V CA 3.348 65.349 62.300 -0.498 0.000 1.053 623 V CB -0.722 30.642 31.823 -0.766 0.000 0.679 623 V HN -0.542 7.585 8.190 -0.082 0.014 0.458 624 Q N 0.380 120.071 119.800 -0.182 0.000 2.084 624 Q HA -0.330 4.189 4.340 0.298 0.000 0.202 624 Q C 2.496 178.474 176.000 -0.036 0.000 0.978 624 Q CA 3.625 59.511 55.803 0.139 0.000 0.844 624 Q CB -0.228 28.712 28.738 0.336 0.000 0.898 624 Q HN -0.158 8.030 8.270 -0.014 0.073 0.426 625 R N -0.501 119.934 120.500 -0.109 0.000 2.066 625 R HA -0.274 3.932 4.340 -0.223 0.000 0.232 625 R C 2.402 178.559 176.300 -0.239 0.000 1.131 625 R CA 3.893 59.868 56.100 -0.209 0.000 0.955 625 R CB -0.186 29.968 30.300 -0.243 0.000 0.851 625 R HN 0.095 8.313 8.270 -0.087 0.000 0.432 626 L N -1.631 119.469 121.223 -0.206 0.000 2.131 626 L HA -0.336 3.909 4.340 -0.159 0.000 0.210 626 L C 1.193 177.943 176.870 -0.199 0.000 1.092 626 L CA 2.949 57.677 54.840 -0.187 0.000 0.759 626 L CB -0.168 41.789 42.059 -0.170 0.000 0.903 626 L HN -0.470 7.642 8.230 -0.196 0.000 0.435 627 A N -0.569 122.107 122.820 -0.240 0.000 1.854 627 A HA -0.270 3.936 4.320 -0.190 0.000 0.214 627 A C 1.589 179.130 177.584 -0.071 0.000 1.192 627 A CA 3.092 55.016 52.037 -0.188 0.000 0.611 627 A CB -1.099 17.747 19.000 -0.258 0.000 0.832 627 A HN 0.214 8.088 8.150 -0.282 0.107 0.442 628 C N -1.090 118.178 119.300 -0.052 0.000 2.413 628 C HA -0.345 4.167 4.460 0.086 0.000 0.276 628 C C 1.992 176.958 174.990 -0.040 0.000 1.236 628 C CA 4.349 63.377 59.018 0.016 0.000 1.735 628 C CB -0.805 26.966 27.740 0.051 0.000 2.031 628 C HN -0.093 8.095 8.230 -0.071 0.000 0.474 629 I N -1.038 119.326 120.570 -0.343 0.000 2.226 629 I HA -0.597 3.065 4.170 -0.848 0.000 0.245 629 I C 1.653 177.708 176.117 -0.103 0.000 1.100 629 I CA 4.336 65.346 61.300 -0.484 0.000 1.374 629 I CB -0.681 37.014 38.000 -0.509 0.000 1.057 629 I HN -0.169 7.831 8.210 -0.351 0.000 0.413 630 K N 0.607 120.962 120.400 -0.075 0.000 2.026 630 K HA -0.423 3.890 4.320 -0.011 0.000 0.208 630 K C 1.946 178.552 176.600 0.010 0.000 1.048 630 K CA 3.763 60.036 56.287 -0.025 0.000 0.929 630 K CB -0.369 32.105 32.500 -0.043 0.000 0.713 630 K HN -0.382 7.725 8.250 -0.115 0.074 0.439 631 K N -2.413 118.009 120.400 0.037 0.000 2.063 631 K HA -0.349 3.996 4.320 0.040 0.000 0.208 631 K C 2.317 178.977 176.600 0.100 0.000 1.048 631 K CA 3.468 59.795 56.287 0.067 0.000 0.928 631 K CB -0.077 32.477 32.500 0.089 0.000 0.713 631 K HN -0.021 8.243 8.250 0.023 0.000 0.442 632 H N 0.140 119.248 119.070 0.063 0.000 2.363 632 H HA -0.203 4.386 4.556 0.056 0.000 0.301 632 H C 2.146 177.489 175.328 0.025 0.000 1.074 632 H CA 3.108 59.208 56.048 0.087 0.000 1.354 632 H CB 0.106 30.026 29.762 0.264 0.000 1.397 632 H HN -0.542 7.879 8.280 0.251 0.009 0.516 633 L N -1.348 119.834 121.223 -0.068 0.000 2.012 633 L HA -0.504 3.643 4.340 -0.320 0.000 0.210 633 L C 1.919 178.674 176.870 -0.193 0.000 1.073 633 L CA 3.851 58.571 54.840 -0.201 0.000 0.748 633 L CB -0.310 41.673 42.059 -0.125 0.000 0.891 633 L HN 0.418 8.580 8.230 0.062 0.106 0.431 634 R N -2.765 117.674 120.500 -0.103 0.000 2.092 634 R HA -0.186 4.185 4.340 -0.080 -0.079 0.231 634 R C 3.170 179.416 176.300 -0.091 0.000 1.119 634 R CA 2.611 58.664 56.100 -0.078 0.000 0.970 634 R CB -0.711 29.569 30.300 -0.035 0.000 0.864 634 R HN -0.061 8.172 8.270 -0.061 0.000 0.440 635 S N 0.738 116.381 115.700 -0.094 0.000 2.515 635 S HA -0.068 4.369 4.470 -0.054 0.000 0.231 635 S C 1.226 175.737 174.600 -0.149 0.000 0.987 635 S CA 2.526 60.676 58.200 -0.083 0.000 0.936 635 S CB -0.404 62.781 63.200 -0.025 0.000 0.766 635 S HN -0.306 7.957 8.310 -0.080 0.000 0.528 636 Q N -1.056 118.587 119.800 -0.262 0.000 2.282 636 Q HA 0.108 4.312 4.340 -0.226 0.000 0.206 636 Q C -0.067 175.818 176.000 -0.191 0.000 0.878 636 Q CA -0.157 55.469 55.803 -0.295 0.000 0.944 636 Q CB 0.931 29.345 28.738 -0.540 0.000 1.100 636 Q HN -0.336 7.579 8.270 -0.280 0.187 0.509 637 G N -2.327 106.381 108.800 -0.154 0.000 2.192 637 G HA2 -0.323 3.587 3.960 -0.083 0.000 0.193 637 G HA3 -0.323 3.575 3.960 -0.104 0.000 0.193 637 G C -0.695 174.137 174.900 -0.113 0.000 0.999 637 G CA -0.289 44.745 45.100 -0.111 0.000 0.659 637 G HN -0.572 7.459 8.290 -0.152 0.168 0.503 638 I N 2.607 123.084 120.570 -0.155 0.000 2.337 638 I HA 0.183 4.293 4.170 -0.099 0.000 0.285 638 I C -0.898 175.169 176.117 -0.083 0.000 1.041 638 I CA -1.150 60.063 61.300 -0.145 0.000 1.199 638 I CB 0.009 37.824 38.000 -0.309 0.000 1.370 638 I HN 0.338 8.304 8.210 -0.191 0.129 0.470 639 T N 10.251 124.784 114.554 -0.035 0.000 2.752 639 T HA 0.068 4.404 4.350 -0.022 0.000 0.295 639 T C -0.412 174.298 174.700 0.016 0.000 0.923 639 T CA 1.453 63.545 62.100 -0.013 0.000 1.112 639 T CB 0.260 69.124 68.868 -0.008 0.000 0.884 639 T HN 0.408 8.630 8.240 -0.030 0.000 0.525 640 M N 6.261 125.872 119.600 0.018 0.000 2.875 640 M HA 0.187 4.698 4.480 0.051 0.000 0.403 640 M C -0.601 175.711 176.300 0.019 0.000 1.304 640 M CA -0.574 54.750 55.300 0.040 0.000 0.854 640 M CB 0.908 33.552 32.600 0.074 0.000 1.415 640 M HN 0.333 8.624 8.290 0.002 0.000 0.505 641 D N 0.540 120.945 120.400 0.009 0.000 2.144 641 D HA -0.207 4.432 4.640 -0.001 0.000 0.200 641 D C 1.341 177.642 176.300 0.003 0.000 0.978 641 D CA 2.154 56.155 54.000 0.003 0.000 0.833 641 D CB 0.083 40.885 40.800 0.002 0.000 0.961 641 D HN 0.059 8.434 8.370 0.008 0.000 0.470 642 E N -1.098 119.106 120.200 0.007 0.000 1.996 642 E HA -0.140 4.211 4.350 0.003 0.000 0.197 642 E C -0.294 176.309 176.600 0.005 0.000 1.002 642 E CA 1.450 57.853 56.400 0.005 0.000 0.840 642 E CB 0.267 29.971 29.700 0.008 0.000 0.786 642 E HN 0.106 8.472 8.360 0.010 0.000 0.469 643 L N -3.029 118.201 121.223 0.010 0.000 2.830 643 L HA 0.157 4.501 4.340 0.007 0.000 0.259 643 L C -2.767 174.112 176.870 0.016 0.000 0.926 643 L CA -1.650 53.195 54.840 0.009 0.000 0.993 643 L CB 2.469 44.530 42.059 0.004 0.000 1.589 643 L HN -0.274 7.965 8.230 0.015 0.000 0.460 644 P HA 0.186 4.617 4.420 0.017 0.000 0.279 644 P C -2.072 175.232 177.300 0.007 0.000 1.239 644 P CA -0.566 62.544 63.100 0.017 0.000 0.789 644 P CB 0.941 32.657 31.700 0.027 0.000 0.933 645 L N 1.359 122.574 121.223 -0.013 0.000 2.371 645 L HA 0.607 5.068 4.340 0.013 -0.113 0.262 645 L C -1.004 175.853 176.870 -0.020 0.000 1.006 645 L CA -0.713 54.124 54.840 -0.005 0.000 0.818 645 L CB 4.068 46.124 42.059 -0.005 0.000 1.354 645 L HN 0.012 8.223 8.230 -0.032 0.000 0.415 646 I N 2.334 122.911 120.570 0.012 0.000 2.644 646 I HA 0.297 4.449 4.170 -0.030 0.000 0.291 646 I C -0.767 175.368 176.117 0.030 0.000 1.180 646 I CA -0.606 60.702 61.300 0.014 0.000 1.040 646 I CB 3.936 41.982 38.000 0.077 0.000 1.255 646 I HN 1.090 9.195 8.210 0.026 0.121 0.422 647 G N 7.966 116.772 108.800 0.010 0.000 2.341 647 G HA2 -0.407 3.555 3.960 0.004 0.000 0.292 647 G HA3 -0.407 3.571 3.960 0.029 0.000 0.292 647 G C 0.240 175.147 174.900 0.011 0.000 1.021 647 G CA 1.037 46.145 45.100 0.014 0.000 0.905 647 G HN 0.787 9.070 8.290 -0.012 0.000 0.508 648 G N -4.022 104.780 108.800 0.004 0.000 2.168 648 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.263 648 G HA3 -0.376 3.585 3.960 0.002 0.000 0.263 648 G C -0.323 174.580 174.900 0.006 0.000 0.977 648 G CA 0.128 45.230 45.100 0.003 0.000 0.659 648 G HN 0.166 8.444 8.290 -0.002 0.010 0.533 649 C N -1.322 117.985 119.300 0.012 0.000 2.971 649 C HA 0.290 4.754 4.460 0.007 0.000 0.310 649 C C -1.183 173.819 174.990 0.019 0.000 1.285 649 C CA -1.248 57.778 59.018 0.013 0.000 1.593 649 C CB 3.469 31.216 27.740 0.012 0.000 2.076 649 C HN -0.040 7.996 8.230 0.017 0.204 0.472 650 E N 1.477 121.685 120.200 0.013 0.000 2.366 650 E HA 0.249 4.761 4.350 0.022 -0.149 0.266 650 E C -0.669 175.948 176.600 0.029 0.000 1.051 650 E CA 0.924 57.335 56.400 0.018 0.000 0.884 650 E CB 0.742 30.446 29.700 0.006 0.000 1.006 650 E HN 0.112 8.476 8.360 0.006 0.000 0.417 651 L N 0.213 121.470 121.223 0.058 0.000 2.409 651 L HA 0.521 4.876 4.340 0.025 0.000 0.262 651 L C -1.369 175.561 176.870 0.099 0.000 0.992 651 L CA -1.710 53.187 54.840 0.096 0.000 0.817 651 L CB 2.054 44.279 42.059 0.278 0.000 1.350 651 L HN -0.391 7.872 8.230 0.054 0.000 0.411 652 D N 2.869 123.311 120.400 0.070 0.000 2.359 652 D HA 0.210 4.879 4.640 0.049 0.000 0.230 652 D C 0.576 176.968 176.300 0.153 0.000 1.118 652 D CA -0.822 53.216 54.000 0.064 0.000 0.844 652 D CB 1.024 41.827 40.800 0.005 0.000 1.059 652 D HN 0.127 8.500 8.370 0.005 0.000 0.493 653 L N 4.784 126.094 121.223 0.144 0.000 2.081 653 L HA -0.395 4.116 4.340 0.285 0.000 0.212 653 L C 1.424 178.405 176.870 0.185 0.000 1.080 653 L CA 3.153 58.101 54.840 0.181 0.000 0.754 653 L CB -0.837 41.265 42.059 0.071 0.000 0.893 653 L HN 0.699 8.982 8.230 0.089 0.000 0.433 654 A N -1.775 121.094 122.820 0.082 0.000 1.902 654 A HA -0.348 4.002 4.320 0.051 0.000 0.217 654 A C 2.047 179.713 177.584 0.137 0.000 1.181 654 A CA 3.346 55.424 52.037 0.069 0.000 0.623 654 A CB -1.291 17.704 19.000 -0.008 0.000 0.818 654 A HN 0.276 8.436 8.150 0.037 0.012 0.443 655 C N -2.281 117.075 119.300 0.093 0.000 2.457 655 C HA -0.330 4.157 4.460 0.044 0.000 0.278 655 C C 2.016 177.058 174.990 0.087 0.000 1.309 655 C CA 3.791 62.836 59.018 0.045 0.000 1.735 655 C CB -0.569 27.143 27.740 -0.046 0.000 1.992 655 C HN -0.665 7.525 8.230 0.069 0.081 0.493 656 F N 0.599 120.603 119.950 0.090 0.000 2.113 656 F HA -0.323 4.239 4.527 0.059 0.000 0.297 656 F C 1.360 177.224 175.800 0.106 0.000 1.103 656 F CA 2.695 60.754 58.000 0.099 0.000 1.248 656 F CB -0.415 38.670 39.000 0.140 0.000 0.999 656 F HN 0.464 8.931 8.300 0.279 0.000 0.475 657 F N 0.479 120.575 119.950 0.243 0.000 2.095 657 F HA -0.567 4.051 4.527 0.152 0.000 0.298 657 F C 1.280 177.134 175.800 0.091 0.000 1.104 657 F CA 4.086 62.173 58.000 0.144 0.000 1.232 657 F CB 0.161 39.221 39.000 0.100 0.000 0.987 657 F HN 0.592 9.081 8.300 0.503 0.113 0.475 658 R N -2.230 118.463 120.500 0.321 0.000 2.081 658 R HA -0.354 4.111 4.340 0.208 0.000 0.235 658 R C 2.510 178.818 176.300 0.014 0.000 1.131 658 R CA 2.462 58.664 56.100 0.170 0.000 0.960 658 R CB -0.837 29.555 30.300 0.152 0.000 0.856 658 R HN -0.451 8.046 8.270 0.379 0.000 0.436 659 L N 0.186 121.415 121.223 0.011 0.000 1.989 659 L HA -0.248 4.055 4.340 -0.063 0.000 0.211 659 L C 2.269 179.055 176.870 -0.140 0.000 1.071 659 L CA 2.653 57.459 54.840 -0.057 0.000 0.749 659 L CB -0.832 41.201 42.059 -0.044 0.000 0.890 659 L HN -0.466 7.731 8.230 0.073 0.076 0.431 660 I N -2.755 117.703 120.570 -0.186 0.000 2.163 660 I HA -0.582 3.346 4.170 -0.405 0.000 0.243 660 I C 2.871 178.824 176.117 -0.274 0.000 1.085 660 I CA 4.035 65.144 61.300 -0.319 0.000 1.347 660 I CB -0.563 37.223 38.000 -0.356 0.000 1.044 660 I HN -0.122 8.030 8.210 -0.098 0.000 0.408 661 N N -0.566 117.968 118.700 -0.277 0.000 2.166 661 N HA -0.299 4.313 4.740 -0.213 0.000 0.186 661 N C 2.176 177.612 175.510 -0.123 0.000 1.019 661 N CA 3.098 56.023 53.050 -0.208 0.000 0.856 661 N CB 0.021 38.396 38.487 -0.188 0.000 0.993 661 N HN -0.345 7.843 8.380 -0.320 0.000 0.426 662 E N -0.764 119.374 120.200 -0.104 0.000 2.409 662 E HA -0.182 4.135 4.350 -0.054 0.000 0.198 662 E C 0.701 177.245 176.600 -0.094 0.000 1.024 662 E CA 1.694 58.048 56.400 -0.075 0.000 0.861 662 E CB 0.019 29.684 29.700 -0.059 0.000 0.788 662 E HN -0.194 8.009 8.360 -0.109 0.091 0.521 663 M N -0.238 119.282 119.600 -0.134 0.000 2.853 663 M HA 0.082 4.491 4.480 -0.117 0.000 0.274 663 M C -0.400 175.826 176.300 -0.124 0.000 1.289 663 M CA -0.597 54.617 55.300 -0.143 0.000 1.031 663 M CB -0.262 32.211 32.600 -0.212 0.000 1.352 663 M HN -0.646 7.355 8.290 -0.160 0.193 0.485 664 G N -2.470 106.274 108.800 -0.094 0.000 2.198 664 G HA2 -0.356 3.570 3.960 -0.057 0.000 0.260 664 G HA3 -0.356 3.564 3.960 -0.066 0.000 0.260 664 G C -0.550 174.302 174.900 -0.079 0.000 1.025 664 G CA 0.020 45.076 45.100 -0.073 0.000 0.769 664 G HN -0.249 7.888 8.290 -0.086 0.101 0.507 665 G N -3.296 105.440 108.800 -0.106 0.000 2.661 665 G HA2 -0.355 3.531 3.960 -0.124 0.000 0.685 665 G HA3 -0.355 3.562 3.960 -0.073 0.000 0.685 665 G C -0.083 174.736 174.900 -0.135 0.000 1.298 665 G CA -0.804 44.231 45.100 -0.108 0.000 0.855 665 G HN -0.813 7.374 8.290 -0.122 0.030 0.560 666 M N 0.755 120.289 119.600 -0.110 0.000 2.175 666 M HA -0.376 3.984 4.480 -0.199 0.000 0.264 666 M C 0.810 177.085 176.300 -0.042 0.000 1.063 666 M CA 2.698 57.942 55.300 -0.092 0.000 1.119 666 M CB -0.156 32.458 32.600 0.024 0.000 1.377 666 M HN 0.562 8.800 8.290 -0.087 0.000 0.415 667 Q N -2.201 117.594 119.800 -0.009 0.000 2.112 667 Q HA -0.479 3.893 4.340 0.054 0.000 0.206 667 Q C 2.135 178.126 176.000 -0.014 0.000 0.987 667 Q CA 3.264 59.075 55.803 0.014 0.000 0.858 667 Q CB -1.491 27.253 28.738 0.011 0.000 0.905 667 Q HN 0.388 8.651 8.270 -0.012 0.000 0.420 668 Q N -0.537 119.228 119.800 -0.058 0.000 2.016 668 Q HA -0.269 4.043 4.340 -0.046 0.000 0.200 668 Q C 2.395 178.322 176.000 -0.121 0.000 0.978 668 Q CA 3.463 59.220 55.803 -0.076 0.000 0.833 668 Q CB -0.357 28.326 28.738 -0.090 0.000 0.895 668 Q HN -0.540 7.683 8.270 -0.068 0.006 0.427 669 V N -0.337 119.442 119.914 -0.226 0.000 2.250 669 V HA -0.435 3.439 4.120 -0.410 0.000 0.250 669 V C 2.239 178.169 176.094 -0.273 0.000 1.060 669 V CA 4.065 66.109 62.300 -0.427 0.000 1.030 669 V CB -0.896 30.446 31.823 -0.802 0.000 0.643 669 V HN -0.688 7.367 8.190 -0.225 0.000 0.445 670 T N -1.528 112.996 114.554 -0.049 0.000 2.770 670 T HA -0.282 4.331 4.350 0.438 0.000 0.258 670 T C 2.635 177.429 174.700 0.156 0.000 1.039 670 T CA 4.413 66.659 62.100 0.243 0.000 1.143 670 T CB -0.019 69.087 68.868 0.398 0.000 0.866 670 T HN 0.048 8.244 8.240 -0.074 0.000 0.428 671 D N 2.155 122.608 120.400 0.089 0.000 2.092 671 D HA -0.184 4.504 4.640 0.081 0.000 0.193 671 D C 1.516 177.844 176.300 0.045 0.000 0.994 671 D CA 2.865 56.904 54.000 0.065 0.000 0.828 671 D CB 0.132 40.956 40.800 0.040 0.000 0.963 671 D HN -0.032 8.276 8.370 0.070 0.104 0.450 672 L N -3.700 117.534 121.223 0.017 0.000 2.610 672 L HA -0.004 4.345 4.340 0.013 0.000 0.232 672 L C -0.867 176.016 176.870 0.022 0.000 1.149 672 L CA -0.028 54.817 54.840 0.007 0.000 0.872 672 L CB -0.244 41.803 42.059 -0.020 0.000 0.992 672 L HN -0.484 7.640 8.230 -0.001 0.105 0.447 673 K N -2.152 118.281 120.400 0.055 0.000 5.294 673 K HA -0.352 4.068 4.320 0.167 0.000 0.344 673 K C -0.758 175.878 176.600 0.060 0.000 0.909 673 K CA 1.200 57.544 56.287 0.095 0.000 1.081 673 K CB -2.315 30.236 32.500 0.084 0.000 1.814 673 K HN -0.539 7.540 8.250 0.068 0.212 0.407 674 K N -2.059 118.359 120.400 0.030 0.000 2.665 674 K HA 0.227 4.560 4.320 0.023 0.000 0.194 674 K C -0.060 176.524 176.600 -0.026 0.000 1.135 674 K CA -0.629 55.648 56.287 -0.016 0.000 1.089 674 K CB 0.678 33.131 32.500 -0.079 0.000 0.817 674 K HN -0.143 8.120 8.250 0.022 0.000 0.506 675 W N 0.239 121.522 121.300 -0.029 0.000 2.364 675 W HA -0.449 4.185 4.660 -0.043 0.000 0.281 675 W C 1.068 177.594 176.519 0.012 0.000 1.219 675 W CA 4.640 61.969 57.345 -0.026 0.000 1.220 675 W CB -0.554 28.883 29.460 -0.039 0.000 1.127 675 W HN 0.290 8.636 8.180 0.276 0.000 0.556 676 N N -2.541 116.287 118.700 0.214 0.000 2.104 676 N HA -0.380 4.454 4.740 0.157 0.000 0.190 676 N C 2.093 177.652 175.510 0.081 0.000 1.024 676 N CA 3.512 56.643 53.050 0.135 0.000 0.853 676 N CB -0.808 37.733 38.487 0.090 0.000 1.008 676 N HN 0.126 8.601 8.380 0.204 0.027 0.424 677 K N -0.334 120.087 120.400 0.036 0.000 2.021 677 K HA -0.148 4.173 4.320 0.002 0.000 0.205 677 K C 2.083 178.669 176.600 -0.024 0.000 1.047 677 K CA 2.318 58.602 56.287 -0.005 0.000 0.943 677 K CB 0.042 32.524 32.500 -0.030 0.000 0.725 677 K HN -0.555 7.610 8.250 0.030 0.103 0.439 678 L N -2.297 118.891 121.223 -0.059 0.000 2.042 678 L HA -0.266 4.011 4.340 -0.104 0.000 0.210 678 L C 1.839 178.707 176.870 -0.004 0.000 1.076 678 L CA 3.406 58.190 54.840 -0.092 0.000 0.749 678 L CB -0.315 41.591 42.059 -0.255 0.000 0.893 678 L HN -0.663 7.517 8.230 -0.084 0.000 0.432 679 A N -2.403 120.503 122.820 0.144 0.000 1.929 679 A HA -0.298 4.129 4.320 0.178 0.000 0.216 679 A C 2.243 179.845 177.584 0.030 0.000 1.176 679 A CA 2.737 54.896 52.037 0.203 0.000 0.628 679 A CB -1.017 18.218 19.000 0.391 0.000 0.816 679 A HN 0.428 8.561 8.150 0.168 0.118 0.444 680 D N 0.685 121.102 120.400 0.028 0.000 2.116 680 D HA -0.296 4.349 4.640 0.007 0.000 0.193 680 D C 2.205 178.477 176.300 -0.046 0.000 0.998 680 D CA 3.256 57.254 54.000 -0.003 0.000 0.836 680 D CB -0.119 40.681 40.800 0.000 0.000 0.951 680 D HN -0.443 7.865 8.370 0.050 0.093 0.449 681 M N -1.652 117.907 119.600 -0.067 0.000 2.358 681 M HA -0.244 4.195 4.480 -0.069 0.000 0.264 681 M C 1.406 177.622 176.300 -0.140 0.000 1.064 681 M CA 2.785 58.031 55.300 -0.090 0.000 1.093 681 M CB 0.251 32.797 32.600 -0.089 0.000 1.401 681 M HN -0.550 7.705 8.290 -0.057 0.000 0.440 682 L N -5.241 115.854 121.223 -0.214 0.000 2.610 682 L HA -0.042 4.098 4.340 -0.333 0.000 0.232 682 L C -0.651 176.094 176.870 -0.209 0.000 1.149 682 L CA -0.393 54.239 54.840 -0.347 0.000 0.872 682 L CB -0.535 41.054 42.059 -0.784 0.000 0.992 682 L HN -0.522 7.420 8.230 -0.184 0.178 0.447 683 R N -5.375 115.055 120.500 -0.118 0.000 2.920 683 R HA -0.379 3.932 4.340 -0.049 0.000 0.282 683 R C -1.468 174.807 176.300 -0.041 0.000 0.954 683 R CA 0.401 56.461 56.100 -0.067 0.000 0.659 683 R CB -2.916 27.345 30.300 -0.065 0.000 1.559 683 R HN -0.422 7.586 8.270 -0.105 0.199 0.443 684 I N 0.174 120.735 120.570 -0.015 0.000 2.569 684 I HA 0.298 4.478 4.170 0.015 0.000 0.296 684 I C -1.669 174.459 176.117 0.018 0.000 1.028 684 I CA -3.869 57.441 61.300 0.018 0.000 1.082 684 I CB 2.514 40.551 38.000 0.062 0.000 1.264 684 I HN -0.295 7.906 8.210 -0.016 0.000 0.429 685 P HA 0.204 4.629 4.420 0.009 0.000 0.271 685 P C -0.178 177.133 177.300 0.018 0.000 1.233 685 P CA -0.374 62.734 63.100 0.013 0.000 0.764 685 P CB 0.354 32.060 31.700 0.010 0.000 0.825 686 K N 4.348 124.758 120.400 0.016 0.000 2.288 686 K HA -0.303 4.032 4.320 0.026 0.000 0.201 686 K C 0.608 177.217 176.600 0.015 0.000 1.048 686 K CA 2.043 58.341 56.287 0.019 0.000 0.956 686 K CB -1.265 31.245 32.500 0.016 0.000 0.746 686 K HN 0.308 8.566 8.250 0.012 0.000 0.461 687 T N -4.358 110.203 114.554 0.011 0.000 2.962 687 T HA -0.232 4.123 4.350 0.008 0.000 0.270 687 T C -0.160 174.545 174.700 0.008 0.000 1.088 687 T CA 0.975 63.080 62.100 0.008 0.000 1.127 687 T CB -0.629 68.242 68.868 0.005 0.000 0.883 687 T HN -0.448 7.758 8.240 0.010 0.040 0.493 688 A N 2.226 125.052 122.820 0.009 0.000 2.444 688 A HA -0.090 4.232 4.320 0.004 0.000 0.273 688 A C -0.593 176.995 177.584 0.007 0.000 1.136 688 A CA 0.273 52.314 52.037 0.007 0.000 0.799 688 A CB -0.022 18.983 19.000 0.008 0.000 1.081 688 A HN -0.771 7.240 8.150 0.012 0.146 0.509 689 Q N 3.162 122.964 119.800 0.003 0.000 2.444 689 Q HA -0.153 4.190 4.340 0.006 0.000 0.206 689 Q C -0.202 175.796 176.000 -0.003 0.000 0.948 689 Q CA 1.935 57.739 55.803 0.002 0.000 0.946 689 Q CB 0.323 29.062 28.738 0.001 0.000 1.027 689 Q HN 0.418 8.689 8.270 0.002 0.000 0.513 690 D N -4.217 116.180 120.400 -0.006 0.000 2.489 690 D HA 0.052 4.681 4.640 -0.018 0.000 0.231 690 D C 0.834 177.120 176.300 -0.022 0.000 1.114 690 D CA 0.716 54.706 54.000 -0.016 0.000 0.842 690 D CB 0.770 41.559 40.800 -0.018 0.000 1.133 690 D HN 0.163 8.438 8.370 -0.003 0.093 0.506 691 R N 0.122 120.617 120.500 -0.009 0.000 2.127 691 R HA -0.246 4.085 4.340 -0.014 0.000 0.238 691 R C 1.906 178.197 176.300 -0.015 0.000 1.134 691 R CA 2.713 58.811 56.100 -0.004 0.000 0.975 691 R CB -1.031 29.282 30.300 0.022 0.000 0.865 691 R HN 0.131 8.295 8.270 -0.002 0.105 0.447 692 L N -1.647 119.571 121.223 -0.008 0.000 2.023 692 L HA -0.198 4.144 4.340 0.004 0.000 0.205 692 L C 1.918 178.746 176.870 -0.069 0.000 1.073 692 L CA 2.702 57.534 54.840 -0.014 0.000 0.745 692 L CB -1.389 40.679 42.059 0.014 0.000 0.900 692 L HN -0.070 8.137 8.230 -0.001 0.022 0.435 693 A N -2.295 120.491 122.820 -0.057 0.000 1.929 693 A HA -0.248 4.025 4.320 -0.078 0.000 0.216 693 A C 2.214 179.734 177.584 -0.107 0.000 1.176 693 A CA 2.767 54.760 52.037 -0.074 0.000 0.628 693 A CB -0.521 18.451 19.000 -0.047 0.000 0.816 693 A HN 0.054 8.182 8.150 -0.036 0.000 0.444 694 K N -2.092 118.250 120.400 -0.097 0.000 2.097 694 K HA -0.261 3.995 4.320 -0.107 0.000 0.206 694 K C 2.284 178.777 176.600 -0.179 0.000 1.049 694 K CA 3.225 59.443 56.287 -0.115 0.000 0.933 694 K CB -0.082 32.368 32.500 -0.084 0.000 0.717 694 K HN 0.400 8.491 8.250 -0.073 0.115 0.442 695 L N -0.357 120.743 121.223 -0.206 0.000 2.017 695 L HA -0.340 3.804 4.340 -0.326 0.000 0.208 695 L C 1.484 178.076 176.870 -0.463 0.000 1.073 695 L CA 3.192 57.826 54.840 -0.344 0.000 0.745 695 L CB -0.485 41.390 42.059 -0.306 0.000 0.894 695 L HN -0.455 7.673 8.230 -0.154 0.010 0.432 696 Q N -1.373 118.181 119.800 -0.409 0.000 2.061 696 Q HA -0.515 3.675 4.340 -0.251 0.000 0.204 696 Q C 2.724 178.517 176.000 -0.345 0.000 0.984 696 Q CA 3.875 59.505 55.803 -0.289 0.000 0.846 696 Q CB -0.057 28.572 28.738 -0.182 0.000 0.902 696 Q HN -0.315 7.757 8.270 -0.330 0.000 0.421 697 E N -1.225 118.814 120.200 -0.268 0.000 2.216 697 E HA -0.233 3.948 4.350 -0.283 0.000 0.192 697 E C 2.236 178.697 176.600 -0.232 0.000 0.988 697 E CA 2.238 58.493 56.400 -0.243 0.000 0.834 697 E CB -0.155 29.459 29.700 -0.144 0.000 0.772 697 E HN -0.450 7.779 8.360 -0.218 0.000 0.479 698 A N -0.277 122.390 122.820 -0.256 0.000 1.930 698 A HA -0.169 3.988 4.320 -0.271 0.000 0.217 698 A C 1.664 179.087 177.584 -0.269 0.000 1.175 698 A CA 2.827 54.674 52.037 -0.317 0.000 0.627 698 A CB -0.500 18.265 19.000 -0.392 0.000 0.815 698 A HN 0.125 7.902 8.150 -0.264 0.214 0.443 699 Y N -5.736 114.367 120.300 -0.328 0.000 2.347 699 Y HA -0.066 4.422 4.550 -0.103 0.000 0.294 699 Y C 1.028 176.940 175.900 0.019 0.000 1.117 699 Y CA 0.789 58.785 58.100 -0.173 0.000 1.184 699 Y CB 0.173 38.461 38.460 -0.287 0.000 1.047 699 Y HN -0.219 7.912 8.280 -0.248 0.000 0.546 700 C N -0.375 118.297 119.300 -1.047 0.000 2.422 700 C HA -0.426 3.578 4.460 -0.760 0.000 0.279 700 C C 1.568 176.431 174.990 -0.213 0.000 1.305 700 C CA 3.970 62.540 59.018 -0.746 0.000 1.757 700 C CB 0.114 27.435 27.740 -0.698 0.000 1.962 700 C HN -0.279 7.238 8.230 -1.188 0.000 0.499 701 Q N -2.740 117.022 119.800 -0.062 0.000 2.356 701 Q HA -0.028 4.311 4.340 -0.002 0.000 0.205 701 Q C -0.144 175.951 176.000 0.158 0.000 0.901 701 Q CA 1.081 56.926 55.803 0.071 0.000 0.938 701 Q CB 0.814 29.619 28.738 0.112 0.000 1.081 701 Q HN -0.468 7.722 8.270 -0.094 0.023 0.517 702 Y N -3.416 116.877 120.300 -0.013 0.000 2.972 702 Y HA 0.047 4.646 4.550 0.081 0.000 0.211 702 Y C 1.537 177.537 175.900 0.166 0.000 0.969 702 Y CA 1.627 59.767 58.100 0.067 0.000 1.574 702 Y CB 1.139 39.617 38.460 0.031 0.000 1.364 702 Y HN -0.689 7.564 8.280 0.287 0.199 0.467 703 L N -0.601 120.854 121.223 0.387 0.000 2.042 703 L HA -0.277 4.310 4.340 0.412 0.000 0.210 703 L C 2.416 179.509 176.870 0.372 0.000 1.076 703 L CA 3.158 58.238 54.840 0.399 0.000 0.749 703 L CB -0.918 41.394 42.059 0.422 0.000 0.893 703 L HN -0.171 8.292 8.230 0.388 0.000 0.432 704 L N -1.982 119.411 121.223 0.284 0.000 1.976 704 L HA -0.362 4.120 4.340 0.236 0.000 0.209 704 L C 2.074 179.055 176.870 0.185 0.000 1.071 704 L CA 3.930 58.891 54.840 0.202 0.000 0.746 704 L CB -1.411 40.691 42.059 0.071 0.000 0.890 704 L HN 0.580 8.952 8.230 0.247 0.007 0.432 705 S N -1.127 114.673 115.700 0.167 0.000 2.359 705 S HA -0.405 4.136 4.470 0.118 0.000 0.222 705 S C 1.919 176.652 174.600 0.221 0.000 1.038 705 S CA 3.235 61.534 58.200 0.166 0.000 1.051 705 S CB -0.784 62.499 63.200 0.137 0.000 0.944 705 S HN -0.463 7.934 8.310 0.146 0.000 0.433 706 Y N 3.079 123.478 120.300 0.165 0.000 2.097 706 Y HA -0.344 4.106 4.550 -0.167 0.000 0.282 706 Y C 2.446 178.395 175.900 0.082 0.000 1.152 706 Y CA 2.915 61.045 58.100 0.051 0.000 1.136 706 Y CB 0.205 38.734 38.460 0.114 0.000 0.975 706 Y HN -0.004 8.522 8.280 0.410 0.000 0.498 707 D N -2.313 118.322 120.400 0.391 0.000 2.265 707 D HA -0.232 4.681 4.640 0.454 0.000 0.208 707 D C 1.135 177.546 176.300 0.184 0.000 0.977 707 D CA 2.256 56.467 54.000 0.353 0.000 0.871 707 D CB -0.457 40.559 40.800 0.360 0.000 0.925 707 D HN 0.172 8.714 8.370 0.476 0.114 0.485 708 S N -3.029 112.743 115.700 0.119 0.000 2.496 708 S HA -0.062 4.446 4.470 0.064 0.000 0.224 708 S C 0.365 174.976 174.600 0.018 0.000 0.996 708 S CA 0.616 58.856 58.200 0.066 0.000 0.927 708 S CB 0.570 63.809 63.200 0.066 0.000 0.774 708 S HN -0.520 7.698 8.310 0.139 0.176 0.524 709 L N 1.897 123.099 121.223 -0.035 0.000 2.543 709 L HA -0.228 4.066 4.340 -0.077 0.000 0.285 709 L C 0.019 176.894 176.870 0.009 0.000 1.236 709 L CA 0.613 55.404 54.840 -0.082 0.000 0.871 709 L CB 0.363 42.196 42.059 -0.378 0.000 1.121 709 L HN -0.452 7.551 8.230 -0.070 0.184 0.501 710 S N 2.137 117.832 115.700 -0.008 0.000 2.624 710 S HA 0.139 4.570 4.470 -0.065 0.000 0.263 710 S C -0.065 174.514 174.600 -0.035 0.000 1.287 710 S CA -1.073 57.107 58.200 -0.034 0.000 0.990 710 S CB 0.435 63.622 63.200 -0.021 0.000 0.950 710 S HN -0.032 8.267 8.310 -0.018 0.000 0.561 711 P HA -0.180 4.141 4.420 -0.165 0.000 0.218 711 P C 1.223 178.527 177.300 0.005 0.000 1.146 711 P CA 2.488 65.540 63.100 -0.081 0.000 0.813 711 P CB -0.066 31.593 31.700 -0.069 0.000 0.778 712 E N -1.180 119.023 120.200 0.006 0.000 2.028 712 E HA -0.302 4.057 4.350 0.015 0.000 0.191 712 E C 1.904 178.518 176.600 0.023 0.000 0.988 712 E CA 3.255 59.663 56.400 0.014 0.000 0.799 712 E CB -1.371 28.333 29.700 0.006 0.000 0.755 712 E HN 0.543 8.858 8.360 -0.007 0.040 0.447 713 E N -0.751 119.456 120.200 0.010 0.000 2.209 713 E HA -0.292 4.045 4.350 -0.021 0.000 0.196 713 E C 2.729 179.280 176.600 -0.083 0.000 0.993 713 E CA 2.622 58.996 56.400 -0.043 0.000 0.819 713 E CB -1.118 28.512 29.700 -0.117 0.000 0.745 713 E HN -0.108 8.258 8.360 0.010 0.000 0.477 714 H N 0.106 119.088 119.070 -0.148 0.000 2.317 714 H HA -0.116 4.342 4.556 -0.165 0.000 0.304 714 H C 2.270 177.574 175.328 -0.039 0.000 1.067 714 H CA 3.673 59.648 56.048 -0.122 0.000 1.352 714 H CB 0.460 30.155 29.762 -0.110 0.000 1.398 714 H HN -0.491 7.756 8.280 0.165 0.132 0.510 715 R N -0.595 119.969 120.500 0.106 0.000 2.081 715 R HA -0.243 4.138 4.340 0.068 0.000 0.235 715 R C 2.753 179.078 176.300 0.041 0.000 1.131 715 R CA 2.270 58.407 56.100 0.062 0.000 0.960 715 R CB -0.573 29.752 30.300 0.042 0.000 0.856 715 R HN 0.007 8.347 8.270 0.116 0.000 0.436 716 R N -0.852 119.667 120.500 0.032 0.000 2.062 716 R HA -0.239 4.117 4.340 0.026 0.000 0.231 716 R C 2.546 178.866 176.300 0.033 0.000 1.136 716 R CA 3.199 59.315 56.100 0.027 0.000 0.948 716 R CB -0.218 30.096 30.300 0.022 0.000 0.845 716 R HN 0.322 8.504 8.270 0.031 0.107 0.430 717 L N -2.168 119.070 121.223 0.026 0.000 2.056 717 L HA -0.299 4.077 4.340 0.059 0.000 0.207 717 L C 1.871 178.779 176.870 0.062 0.000 1.078 717 L CA 3.138 58.005 54.840 0.046 0.000 0.749 717 L CB -0.393 41.687 42.059 0.035 0.000 0.901 717 L HN -0.428 7.805 8.230 0.006 0.000 0.433 718 E N 0.109 120.341 120.200 0.053 0.000 2.028 718 E HA -0.363 4.045 4.350 0.096 0.000 0.191 718 E C 2.292 178.931 176.600 0.066 0.000 0.988 718 E CA 3.131 59.576 56.400 0.075 0.000 0.799 718 E CB 0.004 29.750 29.700 0.077 0.000 0.755 718 E HN 0.349 8.620 8.360 0.035 0.110 0.447 719 K N -1.822 118.607 120.400 0.047 0.000 2.160 719 K HA -0.344 3.991 4.320 0.024 0.000 0.206 719 K C 2.912 179.530 176.600 0.029 0.000 1.047 719 K CA 3.161 59.467 56.287 0.031 0.000 0.930 719 K CB -0.458 32.056 32.500 0.024 0.000 0.720 719 K HN 0.148 8.305 8.250 0.046 0.121 0.450 720 E N -1.074 119.151 120.200 0.041 0.000 2.015 720 E HA -0.227 4.141 4.350 0.030 0.000 0.191 720 E C 2.389 179.023 176.600 0.057 0.000 0.991 720 E CA 3.355 59.781 56.400 0.043 0.000 0.802 720 E CB 0.134 29.864 29.700 0.051 0.000 0.759 720 E HN -0.615 7.751 8.360 0.046 0.021 0.447 721 V N 0.902 120.874 119.914 0.096 0.000 2.261 721 V HA -0.464 3.760 4.120 0.174 0.000 0.246 721 V C 2.207 178.357 176.094 0.094 0.000 1.047 721 V CA 4.546 66.945 62.300 0.166 0.000 1.015 721 V CB -0.114 31.863 31.823 0.256 0.000 0.642 721 V HN -0.449 7.799 8.190 0.096 0.000 0.446 722 L N -1.570 119.690 121.223 0.062 0.000 2.051 722 L HA -0.419 3.859 4.340 -0.104 0.000 0.214 722 L C 2.061 178.852 176.870 -0.132 0.000 1.076 722 L CA 3.702 58.513 54.840 -0.049 0.000 0.758 722 L CB -0.548 41.508 42.059 -0.005 0.000 0.890 722 L HN 0.440 8.623 8.230 0.094 0.104 0.433 723 M N -3.020 116.538 119.600 -0.069 0.000 2.156 723 M HA -0.303 4.121 4.480 -0.093 0.000 0.264 723 M C 1.856 178.099 176.300 -0.095 0.000 1.067 723 M CA 3.840 59.095 55.300 -0.076 0.000 1.131 723 M CB -0.506 32.073 32.600 -0.035 0.000 1.368 723 M HN -0.431 7.839 8.290 -0.025 0.005 0.416 724 E N 0.324 120.485 120.200 -0.066 0.000 2.171 724 E HA -0.446 3.886 4.350 -0.030 0.000 0.197 724 E C 2.015 178.536 176.600 -0.131 0.000 0.997 724 E CA 3.467 59.838 56.400 -0.048 0.000 0.810 724 E CB -0.439 29.282 29.700 0.034 0.000 0.738 724 E HN -0.038 8.231 8.360 -0.031 0.073 0.467 725 K N -4.491 115.716 120.400 -0.323 0.000 2.128 725 K HA -0.099 4.000 4.320 -0.367 0.000 0.202 725 K C 3.088 179.468 176.600 -0.367 0.000 1.050 725 K CA 1.956 57.917 56.287 -0.544 0.000 0.966 725 K CB -0.075 31.541 32.500 -1.473 0.000 0.759 725 K HN -0.530 7.500 8.250 -0.334 0.020 0.454 726 E N 0.598 120.614 120.200 -0.306 0.000 2.028 726 E HA -0.187 4.035 4.350 -0.212 0.000 0.191 726 E C 2.004 178.527 176.600 -0.129 0.000 0.988 726 E CA 2.786 59.066 56.400 -0.201 0.000 0.799 726 E CB 0.492 30.097 29.700 -0.159 0.000 0.755 726 E HN -0.501 7.601 8.360 -0.318 0.068 0.447 727 I N -2.365 118.142 120.570 -0.104 0.000 3.749 727 I HA -0.035 4.099 4.170 -0.060 0.000 0.314 727 I C 1.010 177.093 176.117 -0.057 0.000 1.267 727 I CA 0.832 62.092 61.300 -0.067 0.000 1.169 727 I CB -0.451 37.520 38.000 -0.049 0.000 1.009 727 I HN 0.376 8.408 8.210 -0.114 0.110 0.444 728 L N 0.571 121.750 121.223 -0.075 0.000 2.127 728 L HA -0.333 3.988 4.340 -0.033 0.000 0.211 728 L C 1.284 178.136 176.870 -0.031 0.000 1.089 728 L CA 2.508 57.319 54.840 -0.048 0.000 0.757 728 L CB 0.222 42.246 42.059 -0.058 0.000 0.899 728 L HN -0.521 7.428 8.230 -0.110 0.215 0.434 729 E N -0.810 119.368 120.200 -0.037 0.000 2.001 729 E HA -0.269 4.070 4.350 -0.017 0.000 0.193 729 E C 0.230 176.819 176.600 -0.019 0.000 0.994 729 E CA 1.633 58.018 56.400 -0.025 0.000 0.815 729 E CB 0.029 29.712 29.700 -0.028 0.000 0.770 729 E HN 0.158 8.464 8.360 -0.052 0.022 0.453 730 K N 0.000 120.387 120.400 -0.022 0.000 2.780 730 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 730 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 730 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 730 K HN 0.000 8.233 8.250 -0.028 0.000 0.543