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 1z23_1_A DATA FIRST_RESID 546 DATA SEQUENCE GSGREPLELE VAVETLARLQ QGVSTTVAHL LDLVGSASGP GGWRSTSEPQ DATA SEQUENCE EPPVQDLKAA VAAVHGAVHE LLEFARSAVS SATHTSDRTL HAKLSRQLQK DATA SEQUENCE MEDVYQTLVV HGQVLDSGRG GPGFTLDDLD RLVACSRAVP EDAKQLASFL DATA SEQUENCE HGNASLLFRR TKA 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 546 G HA2 0.000 nan 3.960 nan 0.000 0.244 546 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 546 G C 0.000 174.901 174.900 0.001 0.000 0.946 546 G CA 0.000 45.101 45.100 0.001 0.000 0.502 547 S N 1.181 116.882 115.700 0.002 0.000 3.349 547 S HA -0.172 4.299 4.470 0.002 0.000 0.437 547 S C 0.863 175.464 174.600 0.000 0.000 0.771 547 S CA -0.275 57.925 58.200 0.001 0.000 1.354 547 S CB 0.931 64.132 63.200 0.002 0.000 1.126 547 S HN -0.073 8.238 8.310 0.002 0.000 0.687 548 G N 1.032 109.832 108.800 0.000 0.000 2.475 548 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 548 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 548 G C -0.366 174.533 174.900 -0.002 0.000 1.125 548 G CA 0.376 45.476 45.100 -0.000 0.000 0.755 548 G HN 0.066 8.356 8.290 0.001 0.000 0.565 549 R N 0.764 121.262 120.500 -0.003 0.000 2.390 549 R HA 0.157 4.492 4.340 -0.009 0.000 0.291 549 R C -0.685 175.610 176.300 -0.007 0.000 1.070 549 R CA -0.009 56.087 56.100 -0.007 0.000 1.014 549 R CB 0.769 31.064 30.300 -0.008 0.000 1.007 549 R HN -0.521 7.730 8.270 -0.002 0.018 0.466 550 E N 4.439 124.632 120.200 -0.012 0.000 2.349 550 E HA 0.168 4.514 4.350 -0.006 0.000 0.265 550 E C -1.115 175.479 176.600 -0.010 0.000 1.064 550 E CA -1.959 54.435 56.400 -0.010 0.000 0.886 550 E CB 0.534 30.225 29.700 -0.015 0.000 1.036 550 E HN 0.088 8.439 8.360 -0.015 0.000 0.413 551 P HA -0.002 4.428 4.420 0.018 0.000 0.272 551 P C -1.825 175.476 177.300 0.001 0.000 1.223 551 P CA 0.012 63.119 63.100 0.011 0.000 0.784 551 P CB 0.746 32.458 31.700 0.021 0.000 0.923 552 L N 1.287 122.524 121.223 0.023 0.000 2.334 552 L HA 0.268 4.569 4.340 -0.066 0.000 0.275 552 L C -0.600 176.247 176.870 -0.039 0.000 1.036 552 L CA -0.965 53.861 54.840 -0.024 0.000 0.807 552 L CB 1.115 43.166 42.059 -0.014 0.000 1.231 552 L HN 0.107 8.375 8.230 0.063 0.000 0.438 553 E N -0.740 119.365 120.200 -0.158 0.000 2.232 553 E HA 0.218 4.514 4.350 -0.090 0.000 0.264 553 E C 0.267 176.559 176.600 -0.514 0.000 0.973 553 E CA -1.449 54.832 56.400 -0.199 0.000 0.849 553 E CB 2.179 31.805 29.700 -0.123 0.000 1.198 553 E HN -0.005 8.255 8.360 -0.167 0.000 0.407 554 L N 2.675 123.599 121.223 -0.499 0.000 2.042 554 L HA -0.351 3.060 4.340 -1.549 0.000 0.210 554 L C 1.241 177.871 176.870 -0.401 0.000 1.076 554 L CA 3.655 58.086 54.840 -0.681 0.000 0.749 554 L CB 0.005 41.954 42.059 -0.184 0.000 0.893 554 L HN 0.571 8.664 8.230 -0.228 0.000 0.432 555 E N -1.914 118.150 120.200 -0.228 0.000 2.077 555 E HA -0.378 3.910 4.350 -0.104 0.000 0.193 555 E C 2.671 179.179 176.600 -0.153 0.000 0.989 555 E CA 3.339 59.655 56.400 -0.140 0.000 0.800 555 E CB -0.726 28.920 29.700 -0.090 0.000 0.746 555 E HN 0.407 8.647 8.360 -0.192 0.005 0.452 556 V N 0.460 120.257 119.914 -0.195 0.000 2.307 556 V HA -0.394 3.659 4.120 -0.112 0.000 0.245 556 V C 1.684 177.655 176.094 -0.205 0.000 1.045 556 V CA 4.177 66.376 62.300 -0.169 0.000 1.024 556 V CB -0.077 31.645 31.823 -0.167 0.000 0.651 556 V HN -0.417 7.562 8.190 -0.220 0.079 0.449 557 A N 0.152 122.757 122.820 -0.359 0.000 1.908 557 A HA -0.329 3.846 4.320 -0.241 0.000 0.218 557 A C 2.186 179.687 177.584 -0.138 0.000 1.181 557 A CA 3.441 55.276 52.037 -0.337 0.000 0.627 557 A CB -0.792 17.721 19.000 -0.812 0.000 0.818 557 A HN 0.415 8.272 8.150 -0.488 0.000 0.445 558 V N -0.999 118.830 119.914 -0.142 0.000 2.453 558 V HA -0.450 3.723 4.120 0.088 0.000 0.247 558 V C 1.810 177.919 176.094 0.025 0.000 1.048 558 V CA 4.650 66.955 62.300 0.008 0.000 1.049 558 V CB -0.090 31.741 31.823 0.013 0.000 0.672 558 V HN 0.546 8.391 8.190 -0.246 0.197 0.457 559 E N -0.361 119.830 120.200 -0.015 0.000 2.028 559 E HA -0.286 4.075 4.350 0.018 0.000 0.190 559 E C 2.251 178.881 176.600 0.050 0.000 0.984 559 E CA 3.616 60.022 56.400 0.009 0.000 0.800 559 E CB -0.045 29.645 29.700 -0.016 0.000 0.758 559 E HN 0.410 8.537 8.360 -0.061 0.197 0.448 560 T N 1.875 116.463 114.554 0.057 0.000 2.708 560 T HA -0.340 4.116 4.350 0.177 0.000 0.266 560 T C 2.118 177.015 174.700 0.329 0.000 1.037 560 T CA 3.689 65.903 62.100 0.191 0.000 1.146 560 T CB -0.360 68.564 68.868 0.093 0.000 0.865 560 T HN 0.564 8.680 8.240 -0.006 0.120 0.435 561 L N 0.877 122.275 121.223 0.291 0.000 2.083 561 L HA -0.306 4.245 4.340 0.351 0.000 0.209 561 L C 1.020 177.961 176.870 0.117 0.000 1.083 561 L CA 3.116 58.114 54.840 0.263 0.000 0.752 561 L CB -0.534 41.647 42.059 0.204 0.000 0.899 561 L HN -0.175 8.060 8.230 0.184 0.105 0.433 562 A N -2.770 120.110 122.820 0.101 0.000 1.940 562 A HA -0.258 4.100 4.320 0.063 0.000 0.219 562 A C 1.961 179.566 177.584 0.035 0.000 1.176 562 A CA 2.842 54.916 52.037 0.062 0.000 0.631 562 A CB -0.792 18.239 19.000 0.052 0.000 0.814 562 A HN -0.202 7.926 8.150 0.106 0.087 0.446 563 R N -2.175 118.350 120.500 0.043 0.000 2.092 563 R HA -0.317 4.029 4.340 0.010 0.000 0.231 563 R C 2.218 178.498 176.300 -0.034 0.000 1.119 563 R CA 3.066 59.175 56.100 0.014 0.000 0.970 563 R CB -0.485 29.838 30.300 0.038 0.000 0.864 563 R HN -0.638 7.563 8.270 0.076 0.114 0.440 564 L N -0.758 120.422 121.223 -0.072 0.000 2.046 564 L HA -0.332 3.897 4.340 -0.184 0.000 0.208 564 L C 2.300 179.112 176.870 -0.096 0.000 1.077 564 L CA 3.437 58.183 54.840 -0.156 0.000 0.747 564 L CB -0.612 41.285 42.059 -0.270 0.000 0.896 564 L HN -0.671 7.440 8.230 -0.033 0.099 0.432 565 Q N -2.340 117.429 119.800 -0.052 0.000 2.170 565 Q HA -0.476 3.836 4.340 -0.046 0.000 0.203 565 Q C 2.823 178.799 176.000 -0.039 0.000 0.976 565 Q CA 3.491 59.273 55.803 -0.035 0.000 0.858 565 Q CB -0.315 28.422 28.738 -0.001 0.000 0.907 565 Q HN -0.274 7.978 8.270 -0.029 0.000 0.433 566 Q N -0.582 119.198 119.800 -0.033 0.000 2.062 566 Q HA -0.173 4.149 4.340 -0.031 0.000 0.196 566 Q C 2.784 178.752 176.000 -0.053 0.000 0.967 566 Q CA 2.533 58.316 55.803 -0.033 0.000 0.832 566 Q CB -0.323 28.405 28.738 -0.016 0.000 0.899 566 Q HN -0.522 7.624 8.270 -0.026 0.109 0.442 567 G N -0.411 108.355 108.800 -0.057 0.000 2.432 567 G HA2 -0.265 3.662 3.960 -0.055 0.000 0.219 567 G HA3 -0.265 3.656 3.960 -0.066 0.000 0.219 567 G C 1.624 176.463 174.900 -0.102 0.000 1.135 567 G CA 2.159 47.217 45.100 -0.069 0.000 0.767 567 G HN 0.496 8.647 8.290 -0.052 0.108 0.550 568 V N 3.420 123.275 119.914 -0.099 0.000 2.323 568 V HA -0.249 3.807 4.120 -0.106 0.000 0.244 568 V C 1.933 177.957 176.094 -0.116 0.000 1.041 568 V CA 3.792 66.030 62.300 -0.103 0.000 1.025 568 V CB 0.225 31.996 31.823 -0.086 0.000 0.656 568 V HN 0.533 8.543 8.190 -0.089 0.126 0.451 569 S N -1.039 114.603 115.700 -0.096 0.000 2.399 569 S HA -0.218 4.200 4.470 -0.088 0.000 0.231 569 S C 2.193 176.706 174.600 -0.145 0.000 1.022 569 S CA 3.401 61.544 58.200 -0.094 0.000 0.983 569 S CB -0.449 62.715 63.200 -0.060 0.000 0.803 569 S HN -0.059 8.093 8.310 -0.079 0.111 0.480 570 T N 2.890 117.342 114.554 -0.170 0.000 2.851 570 T HA -0.166 4.069 4.350 -0.191 0.000 0.262 570 T C 1.769 176.043 174.700 -0.710 0.000 1.043 570 T CA 4.580 66.521 62.100 -0.264 0.000 1.140 570 T CB -0.162 68.632 68.868 -0.123 0.000 0.872 570 T HN 0.515 8.465 8.240 -0.131 0.211 0.446 571 T N 2.283 116.527 114.554 -0.516 0.000 2.737 571 T HA -0.212 3.618 4.350 -0.867 0.000 0.265 571 T C 1.786 176.226 174.700 -0.433 0.000 1.038 571 T CA 3.737 65.503 62.100 -0.557 0.000 1.144 571 T CB 0.028 68.772 68.868 -0.206 0.000 0.866 571 T HN 0.031 7.902 8.240 -0.295 0.192 0.434 572 V N -0.634 119.119 119.914 -0.269 0.000 2.490 572 V HA -0.316 3.724 4.120 -0.134 0.000 0.250 572 V C 1.310 177.322 176.094 -0.137 0.000 1.061 572 V CA 2.279 64.483 62.300 -0.160 0.000 1.064 572 V CB -1.901 29.855 31.823 -0.111 0.000 0.670 572 V HN -0.012 8.035 8.190 -0.239 0.000 0.461 573 A N -0.985 121.720 122.820 -0.190 0.000 1.940 573 A HA -0.329 3.973 4.320 -0.029 0.000 0.219 573 A C 1.707 179.331 177.584 0.067 0.000 1.176 573 A CA 3.143 55.142 52.037 -0.064 0.000 0.631 573 A CB -0.959 18.012 19.000 -0.048 0.000 0.814 573 A HN -0.344 7.545 8.150 -0.274 0.097 0.446 574 H N -1.247 117.810 119.070 -0.022 0.000 2.353 574 H HA -0.246 4.301 4.556 -0.015 0.000 0.300 574 H C 2.359 177.673 175.328 -0.023 0.000 1.090 574 H CA 1.366 57.402 56.048 -0.021 0.000 1.327 574 H CB -0.830 28.918 29.762 -0.024 0.000 1.383 574 H HN -0.588 7.293 8.280 -0.479 0.112 0.508 575 L N 0.729 122.001 121.223 0.081 0.000 2.013 575 L HA -0.384 3.974 4.340 0.031 0.000 0.212 575 L C 1.465 178.351 176.870 0.027 0.000 1.073 575 L CA 3.839 58.695 54.840 0.026 0.000 0.753 575 L CB -0.368 41.677 42.059 -0.024 0.000 0.890 575 L HN -0.644 7.523 8.230 0.033 0.083 0.432 576 L N -2.316 118.921 121.223 0.024 0.000 2.109 576 L HA -0.426 3.924 4.340 0.017 0.000 0.207 576 L C 1.727 178.617 176.870 0.032 0.000 1.086 576 L CA 2.904 57.757 54.840 0.022 0.000 0.760 576 L CB -0.505 41.563 42.059 0.014 0.000 0.910 576 L HN -0.687 7.553 8.230 0.017 0.000 0.437 577 D N -0.069 120.362 120.400 0.051 0.000 2.144 577 D HA -0.263 4.397 4.640 0.034 0.000 0.199 577 D C 2.723 179.040 176.300 0.028 0.000 0.984 577 D CA 3.141 57.167 54.000 0.044 0.000 0.834 577 D CB 0.136 40.974 40.800 0.063 0.000 0.955 577 D HN -0.045 8.287 8.370 0.071 0.081 0.465 578 L N -0.624 120.619 121.223 0.033 0.000 2.109 578 L HA -0.238 4.109 4.340 0.013 0.000 0.207 578 L C 1.824 178.708 176.870 0.023 0.000 1.086 578 L CA 2.795 57.649 54.840 0.022 0.000 0.760 578 L CB 0.027 42.102 42.059 0.027 0.000 0.910 578 L HN 0.264 8.411 8.230 0.049 0.113 0.437 579 V N -0.274 119.656 119.914 0.026 0.000 2.392 579 V HA -0.609 3.531 4.120 0.033 0.000 0.249 579 V C 2.519 178.626 176.094 0.022 0.000 1.059 579 V CA 4.963 67.279 62.300 0.027 0.000 1.051 579 V CB -0.403 31.435 31.823 0.025 0.000 0.658 579 V HN -0.239 7.883 8.190 0.028 0.084 0.455 580 G N -2.080 106.731 108.800 0.019 0.000 2.469 580 G HA2 -0.379 3.590 3.960 0.015 0.000 0.220 580 G HA3 -0.379 3.589 3.960 0.014 0.000 0.220 580 G C 1.049 175.956 174.900 0.012 0.000 1.136 580 G CA 2.495 47.604 45.100 0.015 0.000 0.759 580 G HN -0.229 8.063 8.290 0.020 0.010 0.562 581 S N 2.283 117.990 115.700 0.011 0.000 2.447 581 S HA -0.254 4.218 4.470 0.004 0.000 0.233 581 S C 0.986 175.591 174.600 0.008 0.000 1.006 581 S CA 2.166 60.370 58.200 0.007 0.000 0.957 581 S CB -0.714 62.488 63.200 0.004 0.000 0.773 581 S HN -0.453 7.752 8.310 0.013 0.112 0.507 582 A N 0.942 123.771 122.820 0.015 0.000 2.359 582 A HA 0.103 4.429 4.320 0.011 0.000 0.240 582 A C -0.034 177.559 177.584 0.015 0.000 1.306 582 A CA -0.320 51.727 52.037 0.017 0.000 0.898 582 A CB -1.214 17.805 19.000 0.032 0.000 0.956 582 A HN -0.221 7.759 8.150 0.018 0.180 0.497 583 S N -0.594 115.113 115.700 0.012 0.000 2.383 583 S HA -0.285 4.193 4.470 0.014 0.000 0.229 583 S C 0.543 175.149 174.600 0.010 0.000 1.030 583 S CA 1.971 60.178 58.200 0.012 0.000 1.002 583 S CB 0.341 63.548 63.200 0.010 0.000 0.829 583 S HN -0.353 7.839 8.310 0.010 0.124 0.467 584 G N -2.244 106.559 108.800 0.005 0.000 2.695 584 G HA2 0.420 4.383 3.960 0.005 0.000 0.290 584 G HA3 0.420 4.383 3.960 0.005 0.000 0.290 584 G C -2.595 172.300 174.900 -0.009 0.000 1.410 584 G CA -1.378 43.723 45.100 0.003 0.000 0.844 584 G HN -0.772 7.508 8.290 0.003 0.012 0.478 585 P HA -0.069 4.330 4.420 -0.035 0.000 0.222 585 P C -0.218 177.050 177.300 -0.053 0.000 1.147 585 P CA 0.003 63.083 63.100 -0.034 0.000 0.790 585 P CB 0.524 32.204 31.700 -0.032 0.000 0.780 586 G N -1.727 107.045 108.800 -0.047 0.000 3.137 586 G HA2 -0.203 3.726 3.960 -0.051 0.000 0.686 586 G HA3 -0.203 3.711 3.960 -0.077 0.000 0.686 586 G C -0.871 173.944 174.900 -0.142 0.000 0.988 586 G CA -0.986 44.070 45.100 -0.074 0.000 0.789 586 G HN -0.372 7.864 8.290 -0.027 0.038 0.544 587 G N 2.621 111.312 108.800 -0.181 0.000 2.757 587 G HA2 -0.220 3.383 3.960 -0.596 0.000 0.638 587 G HA3 -0.220 3.409 3.960 -0.552 0.000 0.638 587 G C 0.578 175.301 174.900 -0.296 0.000 1.344 587 G CA 0.552 45.376 45.100 -0.459 0.000 0.855 587 G HN 0.651 8.878 8.290 -0.104 0.000 0.537 588 W N -0.131 121.165 121.300 -0.007 0.000 2.674 588 W HA 0.183 4.839 4.660 -0.006 0.000 0.298 588 W C 0.653 177.167 176.519 -0.009 0.000 1.115 588 W CA 0.397 57.738 57.345 -0.007 0.000 1.532 588 W CB -0.029 29.427 29.460 -0.006 0.000 1.142 588 W HN -0.039 7.068 8.180 -1.788 0.000 0.528 589 R N 0.091 120.696 120.500 0.175 0.000 2.670 589 R HA 0.304 4.683 4.340 0.064 0.000 0.289 589 R C -0.817 175.454 176.300 -0.049 0.000 0.965 589 R CA -0.434 55.717 56.100 0.086 0.000 0.899 589 R CB 1.881 32.284 30.300 0.171 0.000 1.173 589 R HN -0.382 8.000 8.270 0.186 0.000 0.456 590 S N 2.822 118.493 115.700 -0.049 0.000 2.539 590 S HA 0.105 4.519 4.470 -0.093 0.000 0.185 590 S C -0.309 174.261 174.600 -0.051 0.000 1.181 590 S CA -0.168 57.984 58.200 -0.080 0.000 1.216 590 S CB 0.463 63.595 63.200 -0.113 0.000 1.476 590 S HN 0.319 8.615 8.310 -0.022 0.000 0.395 591 T N 1.041 115.578 114.554 -0.027 0.000 0.541 591 T HA -0.310 4.034 4.350 -0.011 0.000 0.774 591 T C -0.868 173.814 174.700 -0.030 0.000 0.992 591 T CA 1.024 63.110 62.100 -0.023 0.000 4.077 591 T CB -0.827 68.024 68.868 -0.029 0.000 2.303 591 T HN -0.260 7.972 8.240 -0.013 0.000 0.398 592 S N 0.429 116.111 115.700 -0.031 0.000 2.589 592 S HA -0.199 4.252 4.470 -0.032 0.000 0.265 592 S C -0.402 174.164 174.600 -0.056 0.000 1.342 592 S CA 0.887 59.065 58.200 -0.037 0.000 1.005 592 S CB 0.697 63.876 63.200 -0.034 0.000 0.909 592 S HN -0.187 8.107 8.310 -0.027 0.000 0.555 593 E N 0.498 120.658 120.200 -0.067 0.000 2.273 593 E HA -0.163 4.123 4.350 -0.106 0.000 0.177 593 E C -1.739 174.804 176.600 -0.093 0.000 1.511 593 E CA 0.130 56.471 56.400 -0.097 0.000 0.675 593 E CB -0.666 28.963 29.700 -0.118 0.000 1.094 593 E HN 0.352 8.677 8.360 -0.058 0.000 0.348 594 P HA -0.181 4.350 4.420 -0.078 -0.157 0.220 594 P C -0.781 176.466 177.300 -0.088 0.000 1.144 594 P CA 0.975 64.028 63.100 -0.078 0.000 0.800 594 P CB 0.324 31.986 31.700 -0.064 0.000 0.772 595 Q N -2.262 117.477 119.800 -0.101 0.000 2.230 595 Q HA 0.018 4.309 4.340 -0.081 0.000 0.253 595 Q C -0.817 175.109 176.000 -0.124 0.000 0.919 595 Q CA 0.192 55.933 55.803 -0.102 0.000 0.908 595 Q CB 1.642 30.318 28.738 -0.103 0.000 1.245 595 Q HN -0.002 8.159 8.270 -0.112 0.042 0.437 596 E N 1.252 121.398 120.200 -0.091 0.000 1.555 596 E HA 0.129 4.418 4.350 -0.101 0.000 0.232 596 E C -1.599 174.975 176.600 -0.044 0.000 1.063 596 E CA 1.604 57.955 56.400 -0.083 0.000 1.393 596 E CB 0.103 29.751 29.700 -0.087 0.000 4.318 596 E HN 0.368 8.687 8.360 -0.070 0.000 0.821 597 P HA 0.004 4.407 4.420 -0.028 0.000 0.215 597 P C -0.810 176.480 177.300 -0.017 0.000 1.153 597 P CA 3.089 66.170 63.100 -0.031 0.000 0.853 597 P CB -1.833 29.842 31.700 -0.042 0.000 0.788 598 P HA 0.160 4.579 4.420 -0.002 0.000 0.255 598 P C 0.337 177.651 177.300 0.024 0.000 1.301 598 P CA 0.086 63.187 63.100 0.002 0.000 0.817 598 P CB -0.796 30.903 31.700 -0.001 0.000 1.259 599 V N 1.090 121.023 119.914 0.031 0.000 2.392 599 V HA -0.609 3.579 4.120 0.112 0.000 0.249 599 V C 1.395 177.523 176.094 0.056 0.000 1.059 599 V CA 4.185 66.528 62.300 0.072 0.000 1.051 599 V CB -0.167 31.702 31.823 0.076 0.000 0.658 599 V HN -0.330 7.663 8.190 0.013 0.205 0.455 600 Q N -0.732 119.087 119.800 0.032 0.000 2.096 600 Q HA -0.464 3.893 4.340 0.027 0.000 0.204 600 Q C 2.076 178.089 176.000 0.022 0.000 0.982 600 Q CA 3.847 59.665 55.803 0.024 0.000 0.850 600 Q CB -0.630 28.116 28.738 0.013 0.000 0.901 600 Q HN 0.006 8.279 8.270 0.023 0.011 0.422 601 D N -0.128 120.284 120.400 0.019 0.000 2.144 601 D HA -0.240 4.405 4.640 0.009 0.000 0.199 601 D C 2.328 178.641 176.300 0.022 0.000 0.984 601 D CA 3.041 57.050 54.000 0.015 0.000 0.834 601 D CB -0.667 40.138 40.800 0.009 0.000 0.955 601 D HN -0.697 7.597 8.370 0.018 0.086 0.465 602 L N -0.155 121.089 121.223 0.036 0.000 2.072 602 L HA -0.206 4.150 4.340 0.026 0.000 0.205 602 L C 1.150 178.032 176.870 0.021 0.000 1.079 602 L CA 2.706 57.567 54.840 0.036 0.000 0.752 602 L CB 0.078 42.180 42.059 0.072 0.000 0.906 602 L HN -0.604 7.558 8.230 0.044 0.094 0.436 603 K N -0.491 119.927 120.400 0.030 0.000 2.147 603 K HA -0.402 3.924 4.320 0.012 0.000 0.205 603 K C 2.228 178.841 176.600 0.021 0.000 1.049 603 K CA 3.428 59.728 56.287 0.022 0.000 0.936 603 K CB -0.087 32.430 32.500 0.029 0.000 0.722 603 K HN 0.637 8.795 8.250 0.043 0.117 0.446 604 A N -1.799 121.033 122.820 0.021 0.000 1.897 604 A HA -0.138 4.197 4.320 0.025 0.000 0.215 604 A C 1.907 179.503 177.584 0.021 0.000 1.181 604 A CA 2.793 54.843 52.037 0.022 0.000 0.620 604 A CB -0.827 18.184 19.000 0.017 0.000 0.821 604 A HN 0.205 8.253 8.150 0.021 0.115 0.443 605 A N -1.014 121.816 122.820 0.017 0.000 1.872 605 A HA -0.356 3.989 4.320 0.042 0.000 0.214 605 A C 1.319 178.881 177.584 -0.036 0.000 1.187 605 A CA 3.060 55.107 52.037 0.017 0.000 0.614 605 A CB -0.468 18.549 19.000 0.028 0.000 0.826 605 A HN -0.518 7.641 8.150 0.016 0.000 0.442 606 V N -1.066 118.816 119.914 -0.053 0.000 2.343 606 V HA -0.506 3.456 4.120 -0.264 0.000 0.247 606 V C 0.968 177.013 176.094 -0.082 0.000 1.051 606 V CA 3.571 65.791 62.300 -0.134 0.000 1.036 606 V CB 0.043 31.837 31.823 -0.049 0.000 0.654 606 V HN -0.050 8.125 8.190 -0.025 0.000 0.451 607 A N -1.280 121.561 122.820 0.036 0.000 1.930 607 A HA -0.320 4.117 4.320 0.196 0.000 0.217 607 A C 1.403 179.033 177.584 0.078 0.000 1.175 607 A CA 2.909 55.007 52.037 0.101 0.000 0.627 607 A CB -0.772 18.270 19.000 0.070 0.000 0.815 607 A HN -0.364 7.801 8.150 0.024 0.000 0.443 608 A N -0.670 122.168 122.820 0.031 0.000 1.873 608 A HA -0.206 4.144 4.320 0.050 0.000 0.215 608 A C 1.875 179.463 177.584 0.007 0.000 1.186 608 A CA 2.836 54.893 52.037 0.033 0.000 0.616 608 A CB -0.693 18.332 19.000 0.042 0.000 0.823 608 A HN -0.254 7.807 8.150 0.017 0.099 0.442 609 V N -0.435 119.438 119.914 -0.067 0.000 2.343 609 V HA -0.550 3.520 4.120 -0.082 0.000 0.247 609 V C 1.407 177.480 176.094 -0.036 0.000 1.051 609 V CA 4.110 66.341 62.300 -0.115 0.000 1.036 609 V CB 0.122 31.812 31.823 -0.222 0.000 0.654 609 V HN 0.128 8.264 8.190 -0.089 0.000 0.451 610 H N -0.653 118.476 119.070 0.098 0.000 2.387 610 H HA -0.130 4.641 4.556 0.358 0.000 0.299 610 H C 2.803 178.278 175.328 0.246 0.000 1.090 610 H CA 2.798 58.981 56.048 0.225 0.000 1.332 610 H CB -0.544 29.280 29.762 0.104 0.000 1.386 610 H HN -0.231 7.926 8.280 -0.205 0.000 0.516 611 G N -1.555 107.397 108.800 0.254 0.000 2.440 611 G HA2 -0.350 3.755 3.960 0.242 0.000 0.218 611 G HA3 -0.350 3.686 3.960 0.126 0.000 0.218 611 G C 0.640 175.596 174.900 0.093 0.000 1.154 611 G CA 1.863 47.072 45.100 0.181 0.000 0.767 611 G HN 0.023 8.337 8.290 0.199 0.095 0.552 612 A N 1.255 124.095 122.820 0.033 0.000 1.930 612 A HA -0.138 4.115 4.320 -0.113 0.000 0.217 612 A C 2.201 179.722 177.584 -0.106 0.000 1.175 612 A CA 2.631 54.627 52.037 -0.068 0.000 0.627 612 A CB -0.608 18.346 19.000 -0.077 0.000 0.815 612 A HN -0.502 7.676 8.150 0.047 0.000 0.443 613 V N -0.471 119.424 119.914 -0.032 0.000 2.307 613 V HA -0.508 3.506 4.120 -0.177 0.000 0.245 613 V C 1.665 177.596 176.094 -0.272 0.000 1.045 613 V CA 4.131 66.334 62.300 -0.162 0.000 1.024 613 V CB -0.676 31.083 31.823 -0.107 0.000 0.651 613 V HN -0.554 7.582 8.190 0.070 0.097 0.449 614 H N 0.263 119.163 119.070 -0.284 0.000 2.390 614 H HA -0.402 3.926 4.556 -0.381 0.000 0.298 614 H C 2.234 177.462 175.328 -0.167 0.000 1.106 614 H CA 3.579 59.495 56.048 -0.221 0.000 1.297 614 H CB -0.179 29.595 29.762 0.020 0.000 1.375 614 H HN 0.024 8.375 8.280 0.118 0.000 0.509 615 E N -1.752 118.287 120.200 -0.268 0.000 2.153 615 E HA -0.302 3.810 4.350 -0.396 0.000 0.194 615 E C 2.564 178.873 176.600 -0.485 0.000 0.988 615 E CA 2.655 58.782 56.400 -0.456 0.000 0.811 615 E CB -0.731 28.618 29.700 -0.584 0.000 0.746 615 E HN -0.439 7.731 8.360 -0.156 0.096 0.466 616 L N 0.069 121.078 121.223 -0.356 0.000 2.072 616 L HA -0.237 3.965 4.340 -0.229 0.000 0.205 616 L C 1.811 178.632 176.870 -0.082 0.000 1.079 616 L CA 2.883 57.591 54.840 -0.220 0.000 0.752 616 L CB -0.099 41.844 42.059 -0.193 0.000 0.906 616 L HN -0.034 7.857 8.230 -0.311 0.152 0.436 617 L N -1.078 120.080 121.223 -0.107 0.000 2.046 617 L HA -0.529 3.789 4.340 -0.036 0.000 0.208 617 L C 2.327 179.223 176.870 0.043 0.000 1.077 617 L CA 4.103 58.929 54.840 -0.024 0.000 0.747 617 L CB -0.294 41.777 42.059 0.019 0.000 0.896 617 L HN 0.070 8.117 8.230 -0.172 0.080 0.432 618 E N -0.593 119.615 120.200 0.014 0.000 2.046 618 E HA -0.383 4.005 4.350 0.063 0.000 0.190 618 E C 2.387 179.125 176.600 0.231 0.000 0.982 618 E CA 3.416 59.859 56.400 0.073 0.000 0.800 618 E CB 0.090 29.772 29.700 -0.029 0.000 0.756 618 E HN 0.411 8.530 8.360 -0.090 0.187 0.449 619 F N 0.057 119.967 119.950 -0.066 0.000 2.102 619 F HA -0.271 4.251 4.527 -0.009 0.000 0.298 619 F C 2.135 177.939 175.800 0.006 0.000 1.105 619 F CA 2.481 60.468 58.000 -0.022 0.000 1.239 619 F CB -0.776 38.208 39.000 -0.027 0.000 0.991 619 F HN 0.565 8.990 8.300 0.422 0.129 0.474 620 A N -1.736 121.203 122.820 0.197 0.000 1.933 620 A HA -0.316 4.064 4.320 0.100 0.000 0.218 620 A C 1.864 179.484 177.584 0.060 0.000 1.175 620 A CA 3.291 55.385 52.037 0.094 0.000 0.628 620 A CB -0.854 18.169 19.000 0.040 0.000 0.814 620 A HN 0.840 8.984 8.150 0.189 0.120 0.444 621 R N -0.927 119.612 120.500 0.065 0.000 2.073 621 R HA -0.316 4.044 4.340 0.034 0.000 0.234 621 R C 2.185 178.505 176.300 0.033 0.000 1.134 621 R CA 3.056 59.184 56.100 0.046 0.000 0.952 621 R CB -0.379 29.956 30.300 0.057 0.000 0.850 621 R HN -0.006 8.125 8.270 0.084 0.189 0.433 622 S N -0.252 115.470 115.700 0.037 0.000 2.370 622 S HA -0.277 4.199 4.470 0.009 0.000 0.226 622 S C 2.260 176.872 174.600 0.019 0.000 1.033 622 S CA 3.566 61.775 58.200 0.014 0.000 1.011 622 S CB -0.126 63.056 63.200 -0.030 0.000 0.852 622 S HN 0.405 8.639 8.310 0.058 0.110 0.457 623 A N 1.951 124.794 122.820 0.040 0.000 1.930 623 A HA -0.240 4.048 4.320 -0.054 0.000 0.217 623 A C 1.470 178.947 177.584 -0.180 0.000 1.175 623 A CA 2.772 54.770 52.037 -0.064 0.000 0.627 623 A CB -0.503 18.512 19.000 0.024 0.000 0.815 623 A HN -0.275 7.912 8.150 0.066 0.003 0.443 624 V N -2.394 117.475 119.914 -0.076 0.000 2.407 624 V HA -0.417 3.661 4.120 -0.069 0.000 0.248 624 V C 0.822 176.897 176.094 -0.032 0.000 1.055 624 V CA 3.049 65.322 62.300 -0.045 0.000 1.049 624 V CB -0.190 31.638 31.823 0.008 0.000 0.662 624 V HN 0.128 8.119 8.190 -0.026 0.183 0.455 625 S N -0.490 115.196 115.700 -0.024 0.000 2.596 625 S HA -0.168 4.301 4.470 -0.001 0.000 0.260 625 S C 0.347 174.923 174.600 -0.040 0.000 1.336 625 S CA 1.612 59.803 58.200 -0.015 0.000 0.993 625 S CB 1.081 64.280 63.200 -0.001 0.000 0.923 625 S HN -0.229 8.062 8.310 -0.017 0.010 0.567 626 S N -2.970 112.715 115.700 -0.026 0.000 3.146 626 S HA -0.387 4.074 4.470 -0.014 0.000 0.285 626 S C -1.308 173.264 174.600 -0.046 0.000 1.293 626 S CA 1.489 59.673 58.200 -0.027 0.000 1.137 626 S CB -0.603 62.586 63.200 -0.019 0.000 1.357 626 S HN 0.222 8.523 8.310 -0.015 0.000 0.678 627 A N 0.997 123.781 122.820 -0.059 0.000 2.279 627 A HA 0.244 4.506 4.320 -0.096 0.000 0.306 627 A C -0.513 177.056 177.584 -0.025 0.000 1.300 627 A CA -0.153 51.841 52.037 -0.071 0.000 0.925 627 A CB 0.497 19.446 19.000 -0.085 0.000 1.152 627 A HN -0.755 7.267 8.150 -0.048 0.099 0.544 628 T N 2.069 116.638 114.554 0.026 0.000 2.916 628 T HA 0.180 4.535 4.350 0.009 0.000 0.305 628 T C -1.776 173.058 174.700 0.223 0.000 1.119 628 T CA 0.203 62.338 62.100 0.059 0.000 1.008 628 T CB 1.708 70.592 68.868 0.026 0.000 1.129 628 T HN 0.067 8.332 8.240 0.040 0.000 0.480 629 H N 3.750 122.790 119.070 -0.050 0.000 4.397 629 H HA 0.142 4.679 4.556 -0.032 0.000 0.611 629 H C -0.197 175.110 175.328 -0.035 0.000 1.899 629 H CA 0.706 56.732 56.048 -0.037 0.000 1.650 629 H CB 1.691 31.434 29.762 -0.032 0.000 3.097 629 H HN 0.104 8.421 8.280 0.063 0.000 0.451 630 T N 4.421 118.932 114.554 -0.072 0.000 2.833 630 T HA -0.252 4.082 4.350 -0.027 0.000 0.269 630 T C 1.063 175.752 174.700 -0.018 0.000 1.054 630 T CA 2.855 64.928 62.100 -0.045 0.000 1.135 630 T CB 0.421 69.248 68.868 -0.068 0.000 0.869 630 T HN 0.057 8.201 8.240 -0.159 0.000 0.466 631 S N -2.117 113.567 115.700 -0.027 0.000 2.400 631 S HA -0.239 4.231 4.470 -0.000 0.000 0.232 631 S C -0.070 174.564 174.600 0.057 0.000 1.025 631 S CA 1.755 59.966 58.200 0.018 0.000 0.993 631 S CB -0.337 62.885 63.200 0.037 0.000 0.808 631 S HN -0.182 8.052 8.310 -0.103 0.015 0.478 632 D N 1.739 122.199 120.400 0.100 0.000 2.299 632 D HA 0.253 4.921 4.640 0.046 0.000 0.243 632 D C -0.895 175.438 176.300 0.054 0.000 0.982 632 D CA -0.165 53.878 54.000 0.071 0.000 0.924 632 D CB 2.889 43.731 40.800 0.071 0.000 1.238 632 D HN -0.588 7.749 8.370 0.149 0.123 0.484 633 R N -1.992 118.532 120.500 0.041 0.000 2.470 633 R HA -0.033 4.342 4.340 0.058 0.000 0.147 633 R C 0.751 177.092 176.300 0.068 0.000 0.919 633 R CA 1.615 57.745 56.100 0.051 0.000 2.076 633 R CB 0.942 31.260 30.300 0.030 0.000 1.612 633 R HN 0.254 8.543 8.270 0.031 0.000 0.505 634 T N 2.723 117.298 114.554 0.035 0.000 2.788 634 T HA -0.199 4.171 4.350 0.034 0.000 0.268 634 T C 1.570 176.275 174.700 0.008 0.000 1.044 634 T CA 2.696 64.808 62.100 0.020 0.000 1.139 634 T CB -0.275 68.589 68.868 -0.007 0.000 0.867 634 T HN 0.246 8.499 8.240 0.023 0.000 0.454 635 L N -1.561 119.659 121.223 -0.005 0.000 2.012 635 L HA -0.375 3.901 4.340 -0.106 0.000 0.210 635 L C 1.956 178.838 176.870 0.019 0.000 1.073 635 L CA 3.150 57.968 54.840 -0.038 0.000 0.748 635 L CB -0.834 41.196 42.059 -0.048 0.000 0.891 635 L HN -0.320 7.899 8.230 -0.001 0.010 0.431 636 H N -1.207 117.852 119.070 -0.019 0.000 2.353 636 H HA -0.407 4.148 4.556 -0.002 0.000 0.300 636 H C 1.144 176.484 175.328 0.020 0.000 1.090 636 H CA 3.971 60.019 56.048 -0.001 0.000 1.327 636 H CB -0.384 29.375 29.762 -0.005 0.000 1.383 636 H HN -0.365 8.008 8.280 0.156 0.000 0.508 637 A N -1.077 121.786 122.820 0.071 0.000 1.858 637 A HA -0.363 3.963 4.320 0.010 0.000 0.216 637 A C 2.225 179.805 177.584 -0.007 0.000 1.190 637 A CA 3.445 55.496 52.037 0.023 0.000 0.617 637 A CB -0.811 18.228 19.000 0.066 0.000 0.827 637 A HN -0.118 8.062 8.150 0.156 0.065 0.443 638 K N -1.034 119.383 120.400 0.027 0.000 2.057 638 K HA -0.273 4.137 4.320 0.150 0.000 0.207 638 K C 2.303 179.039 176.600 0.227 0.000 1.049 638 K CA 3.154 59.516 56.287 0.125 0.000 0.931 638 K CB 0.122 32.630 32.500 0.013 0.000 0.714 638 K HN 0.194 8.332 8.250 0.015 0.121 0.440 639 L N -0.539 120.761 121.223 0.128 0.000 2.027 639 L HA -0.240 4.296 4.340 0.328 0.000 0.206 639 L C 1.697 178.532 176.870 -0.057 0.000 1.074 639 L CA 2.897 57.811 54.840 0.123 0.000 0.745 639 L CB -0.348 41.731 42.059 0.032 0.000 0.898 639 L HN 0.594 8.716 8.230 0.033 0.128 0.433 640 S N -0.010 115.542 115.700 -0.247 0.000 2.368 640 S HA -0.345 3.980 4.470 -0.242 0.000 0.225 640 S C 2.232 176.759 174.600 -0.121 0.000 1.030 640 S CA 3.831 61.856 58.200 -0.290 0.000 0.999 640 S CB -0.796 62.063 63.200 -0.567 0.000 0.844 640 S HN 0.745 8.707 8.310 -0.346 0.140 0.459 641 R N 2.151 122.609 120.500 -0.070 0.000 2.073 641 R HA -0.275 4.302 4.340 -0.026 -0.253 0.234 641 R C 2.576 178.856 176.300 -0.033 0.000 1.134 641 R CA 3.263 59.348 56.100 -0.025 0.000 0.952 641 R CB -0.092 30.217 30.300 0.014 0.000 0.850 641 R HN 0.256 8.371 8.270 -0.072 0.112 0.433 642 Q N -1.087 118.689 119.800 -0.040 0.000 2.137 642 Q HA -0.187 4.088 4.340 -0.107 0.000 0.198 642 Q C 2.633 178.576 176.000 -0.095 0.000 0.960 642 Q CA 2.811 58.548 55.803 -0.111 0.000 0.847 642 Q CB -0.168 28.413 28.738 -0.261 0.000 0.915 642 Q HN -0.505 7.767 8.270 0.003 0.000 0.448 643 L N 0.198 121.376 121.223 -0.074 0.000 2.044 643 L HA -0.311 3.990 4.340 -0.066 0.000 0.205 643 L C 1.538 178.383 176.870 -0.042 0.000 1.075 643 L CA 3.514 58.318 54.840 -0.060 0.000 0.747 643 L CB -0.037 41.989 42.059 -0.055 0.000 0.903 643 L HN 0.536 8.612 8.230 -0.065 0.115 0.435 644 Q N -1.861 117.915 119.800 -0.040 0.000 2.124 644 Q HA -0.429 3.906 4.340 -0.009 0.000 0.202 644 Q C 2.088 178.080 176.000 -0.014 0.000 0.977 644 Q CA 3.230 59.021 55.803 -0.020 0.000 0.850 644 Q CB -0.635 28.091 28.738 -0.019 0.000 0.901 644 Q HN 0.653 8.766 8.270 -0.055 0.124 0.429 645 K N 0.469 120.854 120.400 -0.024 0.000 2.097 645 K HA -0.318 3.995 4.320 -0.012 0.000 0.206 645 K C 2.258 178.852 176.600 -0.010 0.000 1.049 645 K CA 2.964 59.239 56.287 -0.020 0.000 0.933 645 K CB -0.214 32.266 32.500 -0.033 0.000 0.717 645 K HN -0.543 7.673 8.250 -0.035 0.013 0.442 646 M N 0.436 120.025 119.600 -0.019 0.000 2.175 646 M HA -0.255 4.232 4.480 0.012 0.000 0.264 646 M C 1.735 178.061 176.300 0.044 0.000 1.063 646 M CA 1.914 57.213 55.300 -0.001 0.000 1.119 646 M CB -0.781 31.794 32.600 -0.043 0.000 1.377 646 M HN -0.367 7.791 8.290 -0.036 0.110 0.415 647 E N -0.311 119.905 120.200 0.027 0.000 2.031 647 E HA -0.431 3.967 4.350 0.080 0.000 0.193 647 E C 2.446 179.084 176.600 0.065 0.000 0.994 647 E CA 3.715 60.148 56.400 0.055 0.000 0.800 647 E CB -0.810 28.908 29.700 0.030 0.000 0.752 647 E HN -0.044 8.221 8.360 0.004 0.098 0.447 648 D N -0.860 119.560 120.400 0.033 0.000 2.117 648 D HA -0.180 4.468 4.640 0.013 0.000 0.197 648 D C 2.644 178.955 176.300 0.018 0.000 0.987 648 D CA 3.067 57.078 54.000 0.017 0.000 0.829 648 D CB -0.062 40.741 40.800 0.004 0.000 0.961 648 D HN -0.133 8.250 8.370 0.021 0.000 0.460 649 V N 0.168 120.102 119.914 0.032 0.000 2.453 649 V HA -0.324 3.795 4.120 -0.001 0.000 0.247 649 V C 2.160 178.287 176.094 0.055 0.000 1.048 649 V CA 2.787 65.105 62.300 0.029 0.000 1.049 649 V CB -0.344 31.499 31.823 0.033 0.000 0.672 649 V HN 0.054 8.158 8.190 0.034 0.106 0.457 650 Y N 0.856 121.127 120.300 -0.049 0.000 2.242 650 Y HA -0.468 4.047 4.550 -0.058 0.000 0.291 650 Y C 1.602 177.439 175.900 -0.104 0.000 1.137 650 Y CA 3.906 61.966 58.100 -0.066 0.000 1.181 650 Y CB 0.239 38.668 38.460 -0.053 0.000 0.989 650 Y HN 0.455 8.640 8.280 0.193 0.210 0.527 651 Q N -3.041 116.727 119.800 -0.055 0.000 2.230 651 Q HA -0.335 3.876 4.340 -0.214 0.000 0.202 651 Q C 2.168 178.078 176.000 -0.151 0.000 0.963 651 Q CA 2.794 58.516 55.803 -0.135 0.000 0.866 651 Q CB -0.284 28.422 28.738 -0.054 0.000 0.931 651 Q HN -0.178 8.123 8.270 0.051 0.000 0.452 652 T N 0.131 114.621 114.554 -0.106 0.000 2.821 652 T HA -0.307 4.002 4.350 -0.068 0.000 0.267 652 T C 2.057 176.693 174.700 -0.106 0.000 1.046 652 T CA 3.713 65.761 62.100 -0.085 0.000 1.139 652 T CB -0.175 68.658 68.868 -0.059 0.000 0.871 652 T HN -0.504 7.585 8.240 -0.072 0.108 0.454 653 L N 0.741 121.861 121.223 -0.172 0.000 2.156 653 L HA -0.255 4.057 4.340 -0.047 0.000 0.208 653 L C 1.762 178.475 176.870 -0.261 0.000 1.095 653 L CA 2.817 57.556 54.840 -0.169 0.000 0.770 653 L CB -0.296 41.642 42.059 -0.201 0.000 0.914 653 L HN -0.633 7.479 8.230 -0.197 0.000 0.439 654 V N 0.080 119.743 119.914 -0.418 0.000 2.332 654 V HA -0.461 3.353 4.120 -0.510 0.000 0.248 654 V C 1.978 177.944 176.094 -0.215 0.000 1.055 654 V CA 4.189 66.246 62.300 -0.406 0.000 1.038 654 V CB -1.137 30.443 31.823 -0.405 0.000 0.651 654 V HN -0.527 7.304 8.190 -0.460 0.083 0.450 655 V N 0.136 119.962 119.914 -0.147 0.000 2.358 655 V HA -0.515 3.548 4.120 -0.095 0.000 0.246 655 V C 1.822 177.878 176.094 -0.062 0.000 1.047 655 V CA 4.994 67.241 62.300 -0.087 0.000 1.035 655 V CB -0.644 31.145 31.823 -0.056 0.000 0.658 655 V HN -0.599 7.498 8.190 -0.155 0.000 0.452 656 H N 0.249 119.245 119.070 -0.123 0.000 2.389 656 H HA -0.262 4.244 4.556 -0.083 0.000 0.299 656 H C 2.208 177.461 175.328 -0.124 0.000 1.081 656 H CA 3.760 59.745 56.048 -0.105 0.000 1.345 656 H CB 0.133 29.837 29.762 -0.097 0.000 1.393 656 H HN -0.364 7.939 8.280 0.039 0.000 0.520 657 G N -1.739 106.981 108.800 -0.134 0.000 2.394 657 G HA2 -0.300 3.527 3.960 -0.221 0.000 0.215 657 G HA3 -0.300 3.617 3.960 -0.105 -0.019 0.215 657 G C 1.408 176.195 174.900 -0.188 0.000 1.165 657 G CA 1.363 46.361 45.100 -0.171 0.000 0.784 657 G HN 0.682 8.715 8.290 -0.070 0.215 0.535 658 Q N 1.455 121.162 119.800 -0.155 0.000 2.181 658 Q HA -0.312 3.971 4.340 -0.095 0.000 0.205 658 Q C 2.776 178.707 176.000 -0.115 0.000 0.980 658 Q CA 3.146 58.880 55.803 -0.115 0.000 0.862 658 Q CB -0.362 28.317 28.738 -0.097 0.000 0.905 658 Q HN 0.549 8.586 8.270 -0.158 0.139 0.429 659 V N -2.537 117.281 119.914 -0.160 0.000 2.407 659 V HA -0.308 3.765 4.120 -0.079 0.000 0.248 659 V C 2.137 178.152 176.094 -0.133 0.000 1.055 659 V CA 3.671 65.887 62.300 -0.140 0.000 1.049 659 V CB -0.449 31.260 31.823 -0.190 0.000 0.662 659 V HN -0.299 7.658 8.190 -0.191 0.118 0.455 660 L N -4.723 116.334 121.223 -0.277 0.000 2.201 660 L HA -0.187 3.971 4.340 -0.303 0.000 0.212 660 L C 1.582 178.422 176.870 -0.050 0.000 1.105 660 L CA 2.330 56.943 54.840 -0.379 0.000 0.775 660 L CB -0.350 41.245 42.059 -0.772 0.000 0.913 660 L HN -0.570 7.348 8.230 -0.355 0.099 0.440 661 D N -0.550 119.818 120.400 -0.054 0.000 2.117 661 D HA -0.180 4.483 4.640 0.039 0.000 0.197 661 D C 0.410 176.744 176.300 0.057 0.000 0.987 661 D CA 2.299 56.308 54.000 0.015 0.000 0.829 661 D CB 0.987 41.778 40.800 -0.015 0.000 0.961 661 D HN -0.589 7.582 8.370 -0.109 0.134 0.460 662 S N -4.825 110.899 115.700 0.041 0.000 2.643 662 S HA 0.165 4.671 4.470 0.061 0.000 0.270 662 S C -2.352 172.270 174.600 0.036 0.000 1.166 662 S CA -0.604 57.622 58.200 0.043 0.000 0.815 662 S CB 2.276 65.487 63.200 0.018 0.000 1.139 662 S HN -0.740 7.576 8.310 0.010 0.000 0.472 663 G N -1.193 107.624 108.800 0.028 0.000 2.753 663 G HA2 0.349 4.317 3.960 0.013 0.000 0.297 663 G HA3 0.349 4.328 3.960 0.031 0.000 0.297 663 G C -0.128 174.778 174.900 0.008 0.000 1.430 663 G CA -0.008 45.104 45.100 0.020 0.000 1.040 663 G HN 0.091 8.395 8.290 0.023 0.000 0.530 664 R N 1.352 121.854 120.500 0.004 0.000 2.127 664 R HA -0.168 4.171 4.340 -0.000 0.000 0.238 664 R C 0.794 177.094 176.300 -0.000 0.000 1.134 664 R CA 1.155 57.256 56.100 0.001 0.000 0.975 664 R CB 0.209 30.509 30.300 -0.001 0.000 0.865 664 R HN 0.247 8.519 8.270 0.003 0.000 0.447 665 G N -2.988 105.813 108.800 0.001 0.000 2.651 665 G HA2 0.063 4.021 3.960 -0.003 0.000 0.260 665 G HA3 0.063 4.023 3.960 -0.000 0.000 0.260 665 G C -0.418 174.478 174.900 -0.006 0.000 1.216 665 G CA -0.922 44.177 45.100 -0.002 0.000 0.913 665 G HN -0.591 7.684 8.290 0.004 0.018 0.535 666 G N -1.045 107.748 108.800 -0.011 0.000 2.639 666 G HA2 -0.113 3.837 3.960 -0.017 0.000 0.216 666 G HA3 -0.113 3.835 3.960 -0.020 0.000 0.216 666 G C -1.248 173.635 174.900 -0.028 0.000 1.267 666 G CA 0.367 45.456 45.100 -0.019 0.000 0.801 666 G HN 0.125 8.409 8.290 -0.010 0.000 0.592 667 P HA 0.014 4.384 4.420 -0.083 0.000 0.271 667 P C -0.502 176.772 177.300 -0.044 0.000 1.218 667 P CA -0.547 62.517 63.100 -0.061 0.000 0.780 667 P CB 0.517 32.180 31.700 -0.061 0.000 0.901 668 G N 1.641 110.396 108.800 -0.076 0.000 2.610 668 G HA2 -0.065 3.934 3.960 0.064 0.000 0.215 668 G HA3 -0.065 3.939 3.960 0.073 0.000 0.215 668 G C -1.308 173.666 174.900 0.123 0.000 1.243 668 G CA 0.423 45.546 45.100 0.037 0.000 0.847 668 G HN 0.300 8.498 8.290 -0.154 0.000 0.560 669 F N -3.604 116.326 119.950 -0.034 0.000 2.685 669 F HA 0.459 4.971 4.527 -0.025 0.000 0.315 669 F C -1.855 173.935 175.800 -0.017 0.000 1.126 669 F CA -3.179 54.803 58.000 -0.030 0.000 0.950 669 F CB 2.290 41.262 39.000 -0.047 0.000 1.360 669 F HN -0.859 7.044 8.300 -0.663 0.000 0.469 670 T N -3.477 111.147 114.554 0.117 0.000 2.936 670 T HA 0.300 4.573 4.350 -0.129 0.000 0.282 670 T C 1.033 175.829 174.700 0.160 0.000 1.003 670 T CA -2.507 59.605 62.100 0.019 0.000 1.005 670 T CB 3.524 72.411 68.868 0.032 0.000 1.097 670 T HN -0.423 8.135 8.240 0.241 -0.173 0.532 671 L N -0.049 121.223 121.223 0.082 0.000 2.187 671 L HA -0.272 4.184 4.340 0.193 0.000 0.213 671 L C 1.028 177.974 176.870 0.127 0.000 1.100 671 L CA 2.928 57.843 54.840 0.125 0.000 0.765 671 L CB 0.166 42.261 42.059 0.061 0.000 0.904 671 L HN 0.607 8.847 8.230 0.015 0.000 0.437 672 D N -1.024 119.438 120.400 0.103 0.000 2.104 672 D HA -0.288 4.392 4.640 0.067 0.000 0.194 672 D C 2.055 178.419 176.300 0.107 0.000 0.994 672 D CA 2.967 57.018 54.000 0.085 0.000 0.830 672 D CB -0.824 40.017 40.800 0.068 0.000 0.959 672 D HN -0.637 7.751 8.370 0.088 0.034 0.452 673 D N -0.521 119.970 120.400 0.152 0.000 2.149 673 D HA -0.269 4.452 4.640 0.135 0.000 0.198 673 D C 2.297 178.665 176.300 0.113 0.000 0.990 673 D CA 2.788 56.878 54.000 0.151 0.000 0.839 673 D CB -0.319 40.591 40.800 0.184 0.000 0.948 673 D HN -0.758 7.718 8.370 0.176 0.000 0.460 674 L N -1.408 119.891 121.223 0.127 0.000 2.131 674 L HA -0.342 3.997 4.340 -0.002 0.000 0.210 674 L C 0.694 177.596 176.870 0.054 0.000 1.092 674 L CA 3.634 58.515 54.840 0.068 0.000 0.759 674 L CB -0.117 42.016 42.059 0.123 0.000 0.903 674 L HN -0.617 7.626 8.230 0.207 0.112 0.435 675 D N -1.074 119.363 120.400 0.061 0.000 2.144 675 D HA -0.241 4.418 4.640 0.033 0.000 0.199 675 D C 2.782 179.099 176.300 0.028 0.000 0.984 675 D CA 3.726 57.749 54.000 0.039 0.000 0.834 675 D CB -0.807 40.015 40.800 0.037 0.000 0.955 675 D HN -0.310 7.990 8.370 0.078 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0.000 1.187 679 A CA 3.107 55.137 52.037 -0.012 0.000 0.614 679 A CB -0.731 18.259 19.000 -0.016 0.000 0.826 679 A HN -0.398 7.624 8.150 0.000 0.128 0.442 680 C N -2.203 117.084 119.300 -0.023 0.000 2.440 680 C HA -0.299 4.144 4.460 -0.028 0.000 0.278 680 C C 2.054 177.051 174.990 0.011 0.000 1.295 680 C CA 3.963 62.968 59.018 -0.021 0.000 1.738 680 C CB -1.428 26.283 27.740 -0.048 0.000 1.987 680 C HN 0.227 8.441 8.230 -0.026 0.000 0.492 681 S N 0.411 116.119 115.700 0.012 0.000 2.400 681 S HA -0.342 4.150 4.470 0.037 0.000 0.232 681 S C 1.331 175.929 174.600 -0.003 0.000 1.025 681 S CA 3.472 61.675 58.200 0.006 0.000 0.993 681 S CB -0.221 62.959 63.200 -0.034 0.000 0.808 681 S HN 0.562 8.765 8.310 0.007 0.111 0.478 682 R N -1.980 118.515 120.500 -0.008 0.000 2.148 682 R HA -0.086 4.243 4.340 -0.019 0.000 0.223 682 R C 1.370 177.666 176.300 -0.007 0.000 1.088 682 R CA 1.712 57.804 56.100 -0.012 0.000 0.985 682 R CB -0.050 30.242 30.300 -0.013 0.000 0.880 682 R HN -0.707 7.454 8.270 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29.700 -0.023 0.000 0.741 686 E HN -0.597 7.754 8.360 -0.016 0.000 0.458 687 D N -0.874 119.500 120.400 -0.043 0.000 2.183 687 D HA -0.170 4.416 4.640 -0.090 0.000 0.203 687 D C 1.859 178.112 176.300 -0.079 0.000 0.969 687 D CA 2.801 56.758 54.000 -0.071 0.000 0.842 687 D CB -0.457 40.305 40.800 -0.064 0.000 0.957 687 D HN -0.608 7.735 8.370 -0.030 0.009 0.484 688 A N 0.394 123.179 122.820 -0.059 0.000 1.908 688 A HA -0.335 3.939 4.320 -0.076 0.000 0.218 688 A C 2.047 179.605 177.584 -0.044 0.000 1.181 688 A CA 3.233 55.232 52.037 -0.062 0.000 0.627 688 A CB -0.631 18.332 19.000 -0.061 0.000 0.818 688 A HN -0.355 7.629 8.150 -0.046 0.138 0.445 689 K N -1.972 118.411 120.400 -0.029 0.000 2.057 689 K HA -0.382 3.950 4.320 0.020 0.000 0.206 689 K C 2.722 179.326 176.600 0.006 0.000 1.050 689 K CA 3.365 59.653 56.287 0.001 0.000 0.935 689 K CB -0.126 32.376 32.500 0.002 0.000 0.715 689 K HN -0.524 7.706 8.250 -0.033 0.000 0.439 690 Q N -0.886 118.890 119.800 -0.040 0.000 2.079 690 Q HA 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S CB 0.059 63.470 63.200 0.350 0.000 0.838 693 S HN -0.640 7.653 8.310 0.171 0.120 0.462 694 F N 1.519 121.481 119.950 0.020 0.000 2.171 694 F HA -0.189 4.346 4.527 0.013 0.000 0.300 694 F C 2.001 177.771 175.800 -0.050 0.000 1.090 694 F CA 1.927 59.922 58.000 -0.010 0.000 1.293 694 F CB -0.594 38.389 39.000 -0.029 0.000 1.013 694 F HN -0.649 7.859 8.300 0.485 0.083 0.486 695 L N -2.014 119.250 121.223 0.068 0.000 2.083 695 L HA -0.592 3.734 4.340 -0.024 0.000 0.209 695 L C 2.003 178.828 176.870 -0.074 0.000 1.083 695 L CA 3.204 58.003 54.840 -0.069 0.000 0.752 695 L CB -0.682 41.281 42.059 -0.160 0.000 0.899 695 L HN -0.028 8.146 8.230 0.064 0.094 0.433 696 H N -1.702 117.441 119.070 0.121 0.000 2.326 696 H HA -0.247 4.382 4.556 0.122 0.000 0.301 696 H C 3.280 178.634 175.328 0.042 0.000 1.081 696 H CA 3.278 59.382 56.048 0.094 0.000 1.334 696 H CB -0.363 29.447 29.762 0.080 0.000 1.385 696 H HN -0.463 7.559 8.280 -0.256 0.105 0.504 697 G N -1.505 107.369 108.800 0.123 0.000 2.462 697 G HA2 -0.313 3.660 3.960 0.022 0.000 0.220 697 G HA3 -0.313 3.606 3.960 -0.068 0.000 0.220 697 G C 0.111 174.996 174.900 -0.026 0.000 1.121 697 G CA 2.176 47.279 45.100 0.006 0.000 0.758 697 G HN 0.103 8.480 8.290 0.145 0.000 0.559 698 N N -2.172 116.512 118.700 -0.028 0.000 2.159 698 N HA 0.149 4.841 4.740 -0.081 0.000 0.217 698 N C -0.071 175.390 175.510 -0.082 0.000 1.223 698 N CA -0.808 52.200 53.050 -0.071 0.000 0.896 698 N CB 0.242 38.677 38.487 -0.085 0.000 1.064 698 N HN -0.670 7.569 8.380 -0.006 0.138 0.518 699 A N 2.292 125.118 122.820 0.010 0.000 1.917 699 A HA -0.350 3.911 4.320 -0.052 0.028 0.219 699 A C 1.577 179.217 177.584 0.094 0.000 1.182 699 A CA 3.522 55.623 52.037 0.107 0.000 0.633 699 A CB -1.069 18.136 19.000 0.342 0.000 0.819 699 A HN 0.295 8.270 8.150 0.057 0.209 0.448 700 S N -1.918 113.817 115.700 0.058 0.000 2.387 700 S HA -0.380 4.216 4.470 0.102 -0.064 0.230 700 S C 1.595 176.144 174.600 -0.085 0.000 1.035 700 S CA 3.260 61.474 58.200 0.024 0.000 1.014 700 S CB -0.864 62.324 63.200 -0.020 0.000 0.836 700 S HN 0.029 8.360 8.310 0.050 0.009 0.466 701 L N -0.357 120.749 121.223 -0.196 0.000 2.202 701 L HA -0.119 4.028 4.340 -0.322 0.000 0.205 701 L C 2.351 179.042 176.870 -0.299 0.000 1.083 701 L CA 1.689 56.352 54.840 -0.295 0.000 0.790 701 L CB -0.179 41.668 42.059 -0.354 0.000 0.942 701 L HN -0.427 7.572 8.230 -0.173 0.128 0.452 702 L N -1.946 118.998 121.223 -0.465 0.000 2.127 702 L HA -0.377 3.662 4.340 -0.502 0.000 0.211 702 L C 1.496 177.809 176.870 -0.929 0.000 1.089 702 L CA 3.042 57.395 54.840 -0.812 0.000 0.757 702 L CB -0.206 41.078 42.059 -1.293 0.000 0.899 702 L HN -0.166 7.753 8.230 -0.402 0.070 0.434 703 F N -6.204 113.727 119.950 -0.031 0.000 2.129 703 F HA 0.036 4.550 4.527 -0.021 0.000 0.234 703 F C 0.587 176.375 175.800 -0.020 0.000 1.092 703 F CA 0.877 58.863 58.000 -0.024 0.000 1.242 703 F CB 1.172 40.159 39.000 -0.022 0.000 1.604 703 F HN -0.331 7.679 8.300 -0.456 0.016 0.527 704 R N -2.251 118.378 120.500 0.215 0.000 5.601 704 R HA -0.037 4.360 4.340 0.054 -0.025 0.052 704 R C -1.685 174.664 176.300 0.082 0.000 0.760 704 R CA 0.182 56.342 56.100 0.100 0.000 1.372 704 R CB 2.136 32.492 30.300 0.093 0.000 1.166 704 R HN -0.262 8.208 8.270 0.333 0.000 0.408 705 R N 1.646 122.197 120.500 0.085 0.000 1.933 705 R HA -0.162 4.206 4.340 0.047 0.000 0.367 705 R C -1.629 174.695 176.300 0.040 0.000 1.206 705 R CA 0.739 56.875 56.100 0.060 0.000 1.060 705 R CB -0.603 29.742 30.300 0.075 0.000 3.102 705 R HN 0.199 8.522 8.270 0.089 0.000 0.490 706 T N -0.893 113.680 114.554 0.032 0.000 2.902 706 T HA 0.147 4.516 4.350 0.031 0.000 0.280 706 T C -0.208 174.505 174.700 0.022 0.000 0.992 706 T CA -0.926 61.191 62.100 0.028 0.000 1.015 706 T CB 1.154 70.037 68.868 0.025 0.000 1.044 706 T HN -0.131 8.127 8.240 0.030 0.000 0.520 707 K N 2.437 122.849 120.400 0.020 0.000 2.234 707 K HA 0.091 4.420 4.320 0.015 0.000 0.282 707 K C -0.111 176.497 176.600 0.013 0.000 1.039 707 K CA -0.318 55.979 56.287 0.016 0.000 0.928 707 K CB 0.489 32.998 32.500 0.016 0.000 1.039 707 K HN 0.234 8.498 8.250 0.023 0.000 0.470 708 A N 0.000 122.826 122.820 0.010 0.000 2.254 708 A HA 0.000 4.325 4.320 0.008 0.000 0.244 708 A CA 0.000 52.042 52.037 0.008 0.000 0.836 708 A CB 0.000 19.003 19.000 0.006 0.000 0.831 708 A HN 0.000 8.156 8.150 0.009 0.000 0.486