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 3cf5_1_I DATA FIRST_RESID 4 DATA SEQUENCE HDLKPTPGSR KDRKRVGRGP GGTDKTAGRG HKGQKSRSGA GKGAFFEGGR DATA SEQUENCE SRLIARLPKR GFNNVGTTYE VVKLSQLQDL EDTTFDRDTL EAYRLVRRKN DATA SEQUENCE RPVKLLASGE ISRAVTVHVD AASAAAIKAV EAAGGRVVLP E 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 4 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 4 H C 0.000 175.328 175.328 -0.001 0.000 0.993 4 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 4 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 5 D N 0.818 121.244 120.400 0.043 0.000 2.087 5 D HA 0.018 4.658 4.640 -0.000 0.000 0.203 5 D C 0.198 176.524 176.300 0.044 0.000 0.976 5 D CA 0.931 54.949 54.000 0.030 0.000 0.865 5 D CB 0.703 41.506 40.800 0.006 0.000 1.005 5 D HN 0.225 8.595 8.370 -0.000 0.000 0.449 6 L N -0.520 120.724 121.223 0.035 0.000 2.700 6 L HA 0.254 4.594 4.340 -0.000 0.000 0.255 6 L C -2.025 174.859 176.870 0.024 0.000 0.933 6 L CA -0.543 54.315 54.840 0.031 0.000 0.920 6 L CB 1.623 43.695 42.059 0.021 0.000 1.472 6 L HN 0.152 8.382 8.230 -0.000 0.000 0.426 7 K N 4.391 124.804 120.400 0.022 0.000 2.372 7 K HA 0.296 4.616 4.320 -0.000 0.000 0.354 7 K C -2.824 173.785 176.600 0.014 0.000 1.394 7 K CA -0.640 55.657 56.287 0.017 0.000 1.138 7 K CB 0.561 33.072 32.500 0.019 0.000 1.399 7 K HN 0.443 8.693 8.250 -0.000 0.000 0.480 8 P HA -0.132 4.288 4.420 -0.000 0.000 0.239 8 P C -0.196 177.108 177.300 0.007 0.000 1.184 8 P CA 1.174 64.279 63.100 0.007 0.000 0.760 8 P CB -0.231 31.473 31.700 0.005 0.000 0.884 9 T N -3.059 111.500 114.554 0.008 0.000 0.541 9 T HA -0.089 4.261 4.350 -0.000 0.000 0.774 9 T C -3.137 171.566 174.700 0.005 0.000 0.992 9 T CA -0.627 61.478 62.100 0.008 0.000 4.077 9 T CB -2.409 66.463 68.868 0.008 0.000 2.303 9 T HN 0.220 8.460 8.240 -0.000 0.000 0.398 10 P HA 0.794 5.214 4.420 -0.000 0.000 0.313 10 P C 0.578 177.880 177.300 0.003 0.000 1.452 10 P CA 0.426 63.528 63.100 0.003 0.000 1.129 10 P CB 1.866 33.568 31.700 0.003 0.000 1.417 11 G N 0.768 109.569 108.800 0.002 0.000 2.113 11 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.082 11 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.082 11 G C 0.986 175.887 174.900 0.001 0.000 1.155 11 G CA 0.337 45.438 45.100 0.002 0.000 1.241 11 G HN 0.383 8.673 8.290 -0.000 0.000 0.453 12 S N 0.534 116.235 115.700 0.001 0.000 2.428 12 S HA -0.224 4.246 4.470 -0.000 0.000 0.240 12 S C 2.202 176.803 174.600 0.001 0.000 1.036 12 S CA 2.698 60.899 58.200 0.001 0.000 1.009 12 S CB -0.288 62.912 63.200 0.001 0.000 0.803 12 S HN 0.802 9.112 8.310 -0.000 0.000 0.486 13 R N -0.275 120.226 120.500 0.001 0.000 2.221 13 R HA 0.240 4.580 4.340 -0.000 0.000 0.195 13 R C 1.865 178.166 176.300 0.001 0.000 0.956 13 R CA 0.666 56.767 56.100 0.001 0.000 1.064 13 R CB -0.381 29.920 30.300 0.001 0.000 1.049 13 R HN 0.105 8.375 8.270 -0.000 0.000 0.534 14 K N 2.021 122.422 120.400 0.001 0.000 2.525 14 K HA -0.043 4.277 4.320 -0.000 0.000 0.192 14 K C -0.507 176.093 176.600 0.001 0.000 1.029 14 K CA 0.389 56.677 56.287 0.001 0.000 1.029 14 K CB -0.303 32.198 32.500 0.001 0.000 0.814 14 K HN 0.175 8.425 8.250 -0.000 0.000 0.503 15 D N 1.145 121.545 120.400 0.000 0.000 2.359 15 D HA 0.032 4.672 4.640 -0.000 0.000 0.250 15 D C -0.409 175.891 176.300 -0.000 0.000 1.264 15 D CA 0.028 54.028 54.000 0.000 0.000 0.911 15 D CB 0.354 41.154 40.800 -0.000 0.000 1.056 15 D HN 0.109 8.479 8.370 -0.000 0.000 0.499 16 R N 2.728 123.228 120.500 -0.000 0.000 2.580 16 R HA 0.309 4.649 4.340 -0.000 0.000 0.267 16 R C 1.534 177.833 176.300 -0.001 0.000 1.125 16 R CA -0.684 55.416 56.100 -0.001 0.000 1.188 16 R CB 0.862 31.161 30.300 -0.001 0.000 1.155 16 R HN 0.376 8.646 8.270 -0.000 0.000 0.586 17 K N 1.182 121.581 120.400 -0.001 0.000 2.057 17 K HA -0.026 4.294 4.320 -0.000 0.000 0.197 17 K C 1.179 177.778 176.600 -0.001 0.000 1.055 17 K CA 0.646 56.933 56.287 -0.001 0.000 1.028 17 K CB 0.055 32.554 32.500 -0.001 0.000 1.289 17 K HN 0.387 8.637 8.250 -0.000 0.000 0.462 18 R N -1.360 119.140 120.500 -0.001 0.000 2.230 18 R HA 0.058 4.398 4.340 -0.000 0.000 0.165 18 R C -1.367 174.932 176.300 -0.001 0.000 0.665 18 R CA 0.194 56.294 56.100 -0.001 0.000 1.065 18 R CB 0.919 31.218 30.300 -0.001 0.000 1.439 18 R HN 0.221 8.491 8.270 -0.000 0.000 0.460 19 V N 0.424 120.337 119.914 -0.001 0.000 4.660 19 V HA -0.176 3.943 4.120 -0.000 0.000 0.398 19 V C 0.727 176.821 176.094 -0.001 0.000 0.675 19 V CA 1.247 63.547 62.300 -0.001 0.000 1.614 19 V CB -1.423 30.399 31.823 -0.001 0.000 1.958 19 V HN 0.714 8.904 8.190 -0.000 0.000 0.477 20 G N 2.569 111.368 108.800 -0.001 0.000 2.278 20 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.210 20 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.210 20 G C 0.701 175.601 174.900 -0.001 0.000 1.000 20 G CA 0.858 45.957 45.100 -0.001 0.000 0.635 20 G HN 0.883 9.173 8.290 -0.000 0.000 0.495 21 R N 1.014 121.513 120.500 -0.001 0.000 2.153 21 R HA 0.150 4.490 4.340 -0.000 0.000 0.252 21 R C 1.276 177.576 176.300 -0.001 0.000 1.158 21 R CA 2.100 58.199 56.100 -0.001 0.000 0.975 21 R CB -0.264 30.035 30.300 -0.001 0.000 0.871 21 R HN 1.344 9.614 8.270 -0.000 0.000 0.450 22 G N 0.514 109.313 108.800 -0.000 0.000 2.174 22 G HA2 0.216 4.176 3.960 -0.000 0.000 0.312 22 G HA3 0.216 4.176 3.960 -0.000 0.000 0.312 22 G C -2.845 172.055 174.900 -0.000 0.000 1.663 22 G CA -0.972 44.128 45.100 -0.000 0.000 0.920 22 G HN 0.135 8.425 8.290 -0.000 0.000 0.664 23 P HA 0.675 5.095 4.420 -0.000 0.000 0.285 23 P C 0.659 177.959 177.300 0.000 0.000 1.269 23 P CA -0.351 62.749 63.100 0.000 0.000 0.844 23 P CB 1.710 33.411 31.700 0.001 0.000 1.094 24 G N 0.030 108.829 108.800 -0.001 0.000 2.544 24 G HA2 0.397 4.357 3.960 -0.000 0.000 0.242 24 G HA3 0.397 4.357 3.960 -0.000 0.000 0.242 24 G C 0.647 175.547 174.900 0.001 0.000 1.247 24 G CA -0.067 45.033 45.100 -0.001 0.000 0.840 24 G HN 0.673 8.963 8.290 -0.000 0.000 0.578 25 G N -0.312 108.489 108.800 0.002 0.000 2.518 25 G HA2 0.430 4.390 3.960 -0.000 0.000 0.284 25 G HA3 0.430 4.390 3.960 -0.000 0.000 0.284 25 G C -0.022 174.882 174.900 0.006 0.000 1.362 25 G CA 0.594 45.696 45.100 0.004 0.000 1.065 25 G HN 1.001 9.291 8.290 -0.000 0.000 0.561 26 T N -0.131 114.429 114.554 0.011 0.000 3.031 26 T HA 0.437 4.787 4.350 -0.000 0.000 0.305 26 T C -1.692 173.021 174.700 0.022 0.000 0.985 26 T CA -0.741 61.369 62.100 0.016 0.000 1.008 26 T CB 1.881 70.766 68.868 0.028 0.000 1.005 26 T HN 0.315 8.555 8.240 -0.000 0.000 0.444 27 D N 2.619 123.026 120.400 0.012 0.000 2.349 27 D HA 0.189 4.829 4.640 -0.000 0.000 0.232 27 D C 0.039 176.361 176.300 0.037 0.000 1.071 27 D CA -0.585 53.425 54.000 0.018 0.000 0.832 27 D CB 1.588 42.388 40.800 -0.001 0.000 1.086 27 D HN 0.331 8.701 8.370 -0.000 0.000 0.504 28 K N 1.536 121.994 120.400 0.096 0.000 2.165 28 K HA 0.116 4.436 4.320 -0.000 0.000 0.270 28 K C -0.326 176.396 176.600 0.203 0.000 1.091 28 K CA 0.494 56.929 56.287 0.247 0.000 1.019 28 K CB -0.046 32.564 32.500 0.184 0.000 1.101 28 K HN 0.366 8.616 8.250 -0.000 0.000 0.397 29 T N 0.459 115.010 114.554 -0.005 0.000 4.998 29 T HA 0.037 4.386 4.350 -0.000 0.000 0.217 29 T C -0.468 173.946 174.700 -0.476 0.000 0.911 29 T CA -0.606 61.416 62.100 -0.129 0.000 1.115 29 T CB 0.288 69.129 68.868 -0.044 0.000 0.734 29 T HN 0.427 8.667 8.240 -0.000 0.000 0.457 30 A N 1.566 123.548 122.820 -1.396 0.000 2.981 30 A HA 0.677 4.997 4.320 -0.000 0.000 0.280 30 A C 1.274 178.654 177.584 -0.341 0.000 1.743 30 A CA 0.676 52.215 52.037 -0.831 0.000 1.430 30 A CB -1.178 17.326 19.000 -0.826 0.000 1.085 30 A HN 1.498 9.648 8.150 -0.000 0.000 0.597 31 G N 0.802 109.486 108.800 -0.193 0.000 2.710 31 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.668 31 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.668 31 G C -0.051 174.823 174.900 -0.042 0.000 1.320 31 G CA -0.399 44.653 45.100 -0.079 0.000 0.860 31 G HN 1.091 9.381 8.290 -0.000 0.000 0.538 32 R N 1.239 121.732 120.500 -0.011 0.000 2.357 32 R HA 0.478 4.817 4.340 -0.000 0.000 0.330 32 R C 0.993 177.313 176.300 0.033 0.000 1.102 32 R CA 1.060 57.164 56.100 0.008 0.000 0.974 32 R CB -0.770 29.533 30.300 0.005 0.000 1.002 32 R HN 2.255 10.525 8.270 -0.000 0.000 0.463 33 G N 3.388 112.229 108.800 0.069 0.000 4.207 33 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.222 33 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.222 33 G C -1.038 173.976 174.900 0.190 0.000 0.850 33 G CA -0.605 44.557 45.100 0.104 0.000 1.149 33 G HN 0.626 8.916 8.290 -0.000 0.000 0.751 34 H N 1.029 120.096 119.070 -0.004 0.000 2.459 34 H HA 0.713 5.269 4.556 -0.000 0.000 0.332 34 H C 0.098 175.424 175.328 -0.004 0.000 1.094 34 H CA -0.267 55.779 56.048 -0.004 0.000 1.224 34 H CB 1.370 31.130 29.762 -0.003 0.000 1.449 34 H HN 0.157 8.437 8.280 -0.000 0.000 0.484 35 K N 2.674 123.043 120.400 -0.051 0.000 3.302 35 K HA 0.230 4.550 4.320 -0.000 0.000 0.186 35 K C 0.058 176.598 176.600 -0.100 0.000 1.232 35 K CA -0.392 55.871 56.287 -0.040 0.000 0.756 35 K CB 1.059 33.546 32.500 -0.023 0.000 1.076 35 K HN 0.755 9.005 8.250 -0.000 0.000 0.544 36 G N 1.445 110.163 108.800 -0.138 0.000 2.614 36 G HA2 0.216 4.176 3.960 -0.000 0.000 0.239 36 G HA3 0.216 4.176 3.960 -0.000 0.000 0.239 36 G C -0.364 174.480 174.900 -0.093 0.000 1.240 36 G CA 0.485 45.490 45.100 -0.157 0.000 0.842 36 G HN 0.419 8.709 8.290 -0.000 0.000 0.584 37 Q N -0.124 119.620 119.800 -0.093 0.000 3.213 37 Q HA -0.138 4.202 4.340 -0.000 0.000 0.052 37 Q C 0.750 176.704 176.000 -0.076 0.000 1.671 37 Q CA 0.327 56.087 55.803 -0.071 0.000 0.325 37 Q CB -0.404 28.299 28.738 -0.057 0.000 0.611 37 Q HN 0.862 9.132 8.270 -0.000 0.000 0.332 38 K N 0.857 121.212 120.400 -0.075 0.000 2.584 38 K HA -0.299 4.021 4.320 -0.000 0.000 0.159 38 K C 0.418 176.978 176.600 -0.067 0.000 0.671 38 K CA 2.180 58.423 56.287 -0.073 0.000 0.850 38 K CB -0.508 31.940 32.500 -0.087 0.000 0.276 38 K HN 0.684 8.934 8.250 -0.000 0.000 1.055 39 S N 0.110 115.772 115.700 -0.064 0.000 3.275 39 S HA 0.186 4.656 4.470 -0.000 0.000 0.130 39 S C -1.916 172.654 174.600 -0.050 0.000 0.772 39 S CA -0.238 57.931 58.200 -0.052 0.000 0.791 39 S CB -0.379 62.795 63.200 -0.044 0.000 1.421 39 S HN 0.511 8.821 8.310 -0.000 0.000 0.596 40 R N 0.930 121.397 120.500 -0.055 0.000 5.845 40 R HA -0.058 4.282 4.340 -0.000 0.000 0.253 40 R C 0.334 176.585 176.300 -0.082 0.000 0.871 40 R CA 0.521 56.589 56.100 -0.054 0.000 1.361 40 R CB -1.675 28.601 30.300 -0.040 0.000 1.811 40 R HN 1.900 10.170 8.270 -0.000 0.000 0.702 41 S N -2.448 113.201 115.700 -0.085 0.000 2.931 41 S HA -0.136 4.334 4.470 -0.000 0.000 0.271 41 S C -0.100 174.344 174.600 -0.259 0.000 1.309 41 S CA 1.254 59.371 58.200 -0.139 0.000 1.181 41 S CB -1.581 61.527 63.200 -0.154 0.000 1.435 41 S HN 1.918 10.228 8.310 -0.000 0.000 0.670 42 G N 0.007 108.698 108.800 -0.181 0.000 2.659 42 G HA2 0.907 4.867 3.960 -0.000 0.000 0.291 42 G HA3 0.907 4.867 3.960 -0.000 0.000 0.291 42 G C -0.572 174.276 174.900 -0.086 0.000 1.379 42 G CA 0.622 45.605 45.100 -0.194 0.000 1.254 42 G HN 1.909 10.199 8.290 -0.000 0.000 0.590 43 A N 0.680 123.479 122.820 -0.035 0.000 2.317 43 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 43 A C 1.076 178.676 177.584 0.025 0.000 1.003 43 A CA 0.469 52.503 52.037 -0.005 0.000 0.557 43 A CB -0.528 18.464 19.000 -0.013 0.000 1.504 43 A HN 2.582 10.732 8.150 -0.000 0.000 0.616 44 G N -0.211 108.603 108.800 0.022 0.000 2.468 44 G HA2 0.033 3.993 3.960 -0.000 0.000 0.311 44 G HA3 0.033 3.993 3.960 -0.000 0.000 0.311 44 G C 0.240 175.164 174.900 0.040 0.000 0.942 44 G CA 2.559 47.676 45.100 0.028 0.000 0.893 44 G HN 1.769 10.059 8.290 -0.000 0.000 0.513 45 K N -1.805 118.626 120.400 0.053 0.000 2.872 45 K HA 0.576 4.896 4.320 -0.000 0.000 0.291 45 K C -1.056 175.597 176.600 0.089 0.000 1.000 45 K CA 0.083 56.409 56.287 0.064 0.000 0.750 45 K CB 0.509 33.047 32.500 0.063 0.000 1.415 45 K HN 1.179 9.429 8.250 -0.000 0.000 0.361 46 G N -0.209 108.653 108.800 0.104 0.000 2.413 46 G HA2 0.660 4.620 3.960 -0.000 0.000 0.285 46 G HA3 0.660 4.620 3.960 -0.000 0.000 0.285 46 G C -0.464 174.533 174.900 0.161 0.000 1.337 46 G CA 0.301 45.493 45.100 0.153 0.000 1.324 46 G HN 0.922 9.212 8.290 -0.000 0.000 0.611 47 A N 1.520 124.385 122.820 0.075 0.000 2.558 47 A HA 0.274 4.594 4.320 -0.000 0.000 0.153 47 A C 0.988 178.121 177.584 -0.752 0.000 1.751 47 A CA 0.091 51.841 52.037 -0.478 0.000 1.222 47 A CB -0.517 18.197 19.000 -0.476 0.000 1.413 47 A HN 0.607 8.757 8.150 -0.000 0.000 0.398 48 F N 0.865 120.654 119.950 -0.269 0.000 2.583 48 F HA 0.173 4.700 4.527 -0.000 0.000 0.297 48 F C 1.140 176.921 175.800 -0.033 0.000 1.131 48 F CA 1.269 59.161 58.000 -0.180 0.000 1.467 48 F CB -0.672 38.289 39.000 -0.064 0.000 1.097 48 F HN 0.340 8.640 8.300 -0.000 0.000 0.586 49 F N -0.134 119.901 119.950 0.141 0.000 1.378 49 F HA -0.457 4.070 4.527 -0.000 0.000 0.069 49 F C 1.396 177.240 175.800 0.074 0.000 0.130 49 F CA 0.937 58.984 58.000 0.079 0.000 0.287 49 F CB -0.772 38.253 39.000 0.041 0.000 0.760 49 F HN -0.038 8.262 8.300 -0.000 0.000 0.664 50 E N -0.843 119.532 120.200 0.292 0.000 2.671 50 E HA 0.150 4.500 4.350 -0.000 0.000 0.204 50 E C 0.940 177.603 176.600 0.104 0.000 0.940 50 E CA 0.452 56.941 56.400 0.149 0.000 1.328 50 E CB 0.894 30.647 29.700 0.088 0.000 1.214 50 E HN 0.615 8.975 8.360 -0.000 0.000 0.624 51 G N 1.391 110.262 108.800 0.118 0.000 2.832 51 G HA2 0.365 4.325 3.960 -0.000 0.000 0.187 51 G HA3 0.365 4.325 3.960 -0.000 0.000 0.187 51 G C 0.686 175.641 174.900 0.092 0.000 1.817 51 G CA 0.577 45.721 45.100 0.073 0.000 0.896 51 G HN 0.324 8.614 8.290 -0.000 0.000 0.453 52 G N -0.737 108.127 108.800 0.107 0.000 2.721 52 G HA2 0.143 4.103 3.960 -0.000 0.000 0.462 52 G HA3 0.143 4.103 3.960 -0.000 0.000 0.462 52 G C 0.044 174.975 174.900 0.052 0.000 1.062 52 G CA 0.113 45.262 45.100 0.082 0.000 1.233 52 G HN 1.089 9.379 8.290 -0.000 0.000 0.545 53 R N 0.670 121.199 120.500 0.048 0.000 4.113 53 R HA 0.578 4.918 4.340 -0.000 0.000 0.179 53 R C 1.024 177.339 176.300 0.025 0.000 1.781 53 R CA 0.596 56.715 56.100 0.032 0.000 1.402 53 R CB 0.331 30.649 30.300 0.030 0.000 1.375 53 R HN 1.112 9.382 8.270 -0.000 0.000 0.786 54 S N 0.395 116.109 115.700 0.024 0.000 1.984 54 S HA 0.074 4.544 4.470 -0.000 0.000 0.220 54 S C 0.071 174.683 174.600 0.020 0.000 0.849 54 S CA -0.612 57.600 58.200 0.019 0.000 1.653 54 S CB -0.115 63.095 63.200 0.016 0.000 1.163 54 S HN 0.559 8.869 8.310 -0.000 0.000 0.522 55 R N 1.973 122.489 120.500 0.025 0.000 4.680 55 R HA 0.551 4.891 4.340 -0.000 0.000 0.222 55 R C 0.585 176.899 176.300 0.022 0.000 1.803 55 R CA 0.534 56.650 56.100 0.026 0.000 1.560 55 R CB -0.421 29.899 30.300 0.033 0.000 1.412 55 R HN 0.518 8.788 8.270 -0.000 0.000 0.815 56 L N -1.548 119.686 121.223 0.018 0.000 2.365 56 L HA -0.387 3.953 4.340 -0.000 0.000 0.460 56 L C 1.659 178.538 176.870 0.015 0.000 0.704 56 L CA 0.875 55.725 54.840 0.016 0.000 3.226 56 L CB -1.309 40.758 42.059 0.015 0.000 0.636 56 L HN 0.299 8.529 8.230 -0.000 0.000 0.771 57 I N 0.437 121.018 120.570 0.017 0.000 2.093 57 I HA -0.295 3.875 4.170 -0.000 0.000 0.239 57 I C 1.762 177.888 176.117 0.015 0.000 1.026 57 I CA 2.385 63.695 61.300 0.016 0.000 1.295 57 I CB -1.057 36.955 38.000 0.020 0.000 1.007 57 I HN 0.513 8.723 8.210 -0.000 0.000 0.401 58 A N -0.888 121.942 122.820 0.016 0.000 2.249 58 A HA 0.458 4.778 4.320 -0.000 0.000 0.281 58 A C 1.182 178.774 177.584 0.013 0.000 1.127 58 A CA 0.327 52.372 52.037 0.015 0.000 0.833 58 A CB 0.618 19.627 19.000 0.015 0.000 1.140 58 A HN 0.411 8.561 8.150 -0.000 0.000 0.502 59 R N -3.315 117.192 120.500 0.012 0.000 3.569 59 R HA -0.170 4.170 4.340 -0.000 0.000 0.372 59 R C -0.293 176.013 176.300 0.011 0.000 0.548 59 R CA 1.342 57.449 56.100 0.011 0.000 1.528 59 R CB -2.196 28.111 30.300 0.011 0.000 1.868 59 R HN 0.500 8.770 8.270 -0.000 0.000 0.376 60 L N 3.296 124.526 121.223 0.012 0.000 2.331 60 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 60 L C -1.670 175.208 176.870 0.012 0.000 1.106 60 L CA -1.524 53.323 54.840 0.012 0.000 0.824 60 L CB 0.456 42.522 42.059 0.012 0.000 1.142 60 L HN 0.046 8.276 8.230 -0.000 0.000 0.443 61 P HA 0.463 4.883 4.420 -0.000 0.000 0.286 61 P C -1.480 175.829 177.300 0.016 0.000 1.261 61 P CA -0.700 62.408 63.100 0.014 0.000 0.821 61 P CB 1.721 33.429 31.700 0.013 0.000 1.013 62 K N 0.578 120.989 120.400 0.019 0.000 3.035 62 K HA 0.229 4.549 4.320 -0.000 0.000 0.330 62 K C -0.597 176.021 176.600 0.030 0.000 1.164 62 K CA -0.556 55.746 56.287 0.024 0.000 0.919 62 K CB 0.904 33.418 32.500 0.023 0.000 1.368 62 K HN 0.409 8.659 8.250 -0.000 0.000 0.385 63 R N 1.254 121.778 120.500 0.041 0.000 2.658 63 R HA 0.141 4.481 4.340 -0.000 0.000 0.223 63 R C 1.050 177.402 176.300 0.087 0.000 0.985 63 R CA 0.797 56.930 56.100 0.055 0.000 1.290 63 R CB 0.269 30.597 30.300 0.047 0.000 1.723 63 R HN 0.912 9.182 8.270 -0.000 0.000 0.527 64 G N 2.113 110.963 108.800 0.083 0.000 2.667 64 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.379 64 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.379 64 G C -0.027 175.015 174.900 0.236 0.000 1.236 64 G CA 1.484 46.653 45.100 0.116 0.000 0.946 64 G HN 0.576 8.866 8.290 -0.000 0.000 0.573 65 F N -0.045 119.908 119.950 0.004 0.000 2.902 65 F HA 0.269 4.796 4.527 -0.000 0.000 0.286 65 F C -1.097 174.706 175.800 0.005 0.000 0.888 65 F CA -0.182 57.821 58.000 0.004 0.000 1.231 65 F CB -0.437 38.565 39.000 0.004 0.000 1.473 65 F HN 0.776 9.076 8.300 -0.000 0.000 0.794 66 N N 4.635 123.212 118.700 -0.205 0.000 2.513 66 N HA 0.182 4.922 4.740 -0.000 0.000 0.268 66 N C -0.362 174.873 175.510 -0.458 0.000 1.180 66 N CA 0.244 53.109 53.050 -0.309 0.000 0.948 66 N CB 0.804 39.229 38.487 -0.103 0.000 1.083 66 N HN 0.842 9.222 8.380 -0.000 0.000 0.455 67 N N 2.330 120.763 118.700 -0.446 0.000 2.979 67 N HA -0.034 4.706 4.740 -0.000 0.000 0.247 67 N C -0.468 174.968 175.510 -0.125 0.000 1.012 67 N CA 0.530 53.398 53.050 -0.303 0.000 1.061 67 N CB 0.241 38.485 38.487 -0.405 0.000 1.677 67 N HN 0.315 8.695 8.380 -0.000 0.000 0.558 68 V N 1.609 121.452 119.914 -0.119 0.000 6.241 68 V HA -0.167 3.953 4.120 -0.000 0.000 0.296 68 V C 1.285 177.364 176.094 -0.024 0.000 0.558 68 V CA 0.798 63.063 62.300 -0.058 0.000 0.647 68 V CB -2.118 29.678 31.823 -0.044 0.000 0.380 68 V HN 0.588 8.778 8.190 -0.000 0.000 0.685 69 G N 1.538 110.331 108.800 -0.012 0.000 2.535 69 G HA2 0.343 4.303 3.960 -0.000 0.000 0.210 69 G HA3 0.343 4.303 3.960 -0.000 0.000 0.210 69 G C 0.341 175.262 174.900 0.036 0.000 1.593 69 G CA 0.861 45.972 45.100 0.019 0.000 0.948 69 G HN 0.655 8.945 8.290 -0.000 0.000 0.476 70 T N 0.087 114.685 114.554 0.074 0.000 2.918 70 T HA 0.605 4.955 4.350 -0.000 0.000 0.286 70 T C -0.926 173.861 174.700 0.145 0.000 1.026 70 T CA -0.205 61.961 62.100 0.109 0.000 1.031 70 T CB 1.887 70.888 68.868 0.222 0.000 1.046 70 T HN 0.153 8.393 8.240 -0.000 0.000 0.479 71 T N 2.696 117.302 114.554 0.087 0.000 2.930 71 T HA 0.388 4.738 4.350 -0.000 0.000 0.313 71 T C -1.086 173.640 174.700 0.044 0.000 1.019 71 T CA -0.485 61.676 62.100 0.102 0.000 1.004 71 T CB 0.049 68.936 68.868 0.031 0.000 0.987 71 T HN 0.376 8.616 8.240 -0.000 0.000 0.456 72 Y N 2.106 122.406 120.300 -0.000 0.000 2.319 72 Y HA 0.335 4.885 4.550 -0.000 0.000 0.328 72 Y C 0.960 176.863 175.900 0.005 0.000 1.133 72 Y CA -1.001 57.101 58.100 0.004 0.000 1.265 72 Y CB 0.490 38.954 38.460 0.005 0.000 1.218 72 Y HN 0.499 8.779 8.280 -0.000 0.000 0.508 73 E N 1.766 121.985 120.200 0.032 0.000 2.180 73 E HA 0.251 4.601 4.350 -0.000 0.000 0.283 73 E C -0.875 175.770 176.600 0.075 0.000 1.061 73 E CA -0.287 56.133 56.400 0.033 0.000 0.861 73 E CB 0.432 30.129 29.700 -0.006 0.000 1.056 73 E HN 0.278 8.638 8.360 -0.000 0.000 0.407 74 V N 4.383 124.339 119.914 0.069 0.000 2.470 74 V HA 0.048 4.168 4.120 -0.000 0.000 0.276 74 V C -0.021 176.102 176.094 0.049 0.000 1.040 74 V CA -0.340 62.000 62.300 0.065 0.000 1.008 74 V CB 0.762 32.615 31.823 0.050 0.000 0.990 74 V HN 0.431 8.621 8.190 -0.000 0.000 0.477 75 V N 6.114 126.060 119.914 0.053 0.000 2.235 75 V HA 0.240 4.360 4.120 -0.000 0.000 0.266 75 V C 0.504 176.621 176.094 0.038 0.000 1.055 75 V CA -0.793 61.533 62.300 0.043 0.000 0.844 75 V CB 0.577 32.429 31.823 0.049 0.000 1.097 75 V HN 0.896 9.086 8.190 -0.000 0.000 0.453 76 K N 1.699 122.117 120.400 0.030 0.000 2.508 76 K HA -0.013 4.307 4.320 -0.000 0.000 0.273 76 K C 1.083 177.697 176.600 0.022 0.000 0.964 76 K CA -0.201 56.100 56.287 0.024 0.000 0.948 76 K CB 0.490 33.001 32.500 0.018 0.000 0.917 76 K HN 0.365 8.615 8.250 -0.000 0.000 0.512 77 L N 2.987 124.221 121.223 0.019 0.000 1.994 77 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 77 L C 2.460 179.339 176.870 0.014 0.000 1.071 77 L CA 2.373 57.224 54.840 0.017 0.000 0.745 77 L CB -1.122 40.946 42.059 0.014 0.000 0.892 77 L HN 0.932 9.162 8.230 -0.000 0.000 0.431 78 S N -1.417 114.290 115.700 0.011 0.000 2.440 78 S HA -0.247 4.223 4.470 -0.000 0.000 0.240 78 S C 1.793 176.398 174.600 0.008 0.000 1.014 78 S CA 0.967 59.171 58.200 0.008 0.000 0.980 78 S CB -0.418 62.786 63.200 0.006 0.000 0.775 78 S HN 0.531 8.841 8.310 -0.000 0.000 0.499 79 Q N 1.344 121.152 119.800 0.012 0.000 1.975 79 Q HA -0.017 4.323 4.340 -0.000 0.000 0.205 79 Q C 2.396 178.404 176.000 0.012 0.000 0.990 79 Q CA 1.728 57.539 55.803 0.014 0.000 0.845 79 Q CB -0.820 27.930 28.738 0.019 0.000 0.913 79 Q HN 0.576 8.846 8.270 -0.000 0.000 0.420 80 L N 0.324 121.556 121.223 0.015 0.000 2.068 80 L HA -0.114 4.226 4.340 -0.000 0.000 0.204 80 L C 1.855 178.727 176.870 0.002 0.000 1.076 80 L CA 0.781 55.627 54.840 0.011 0.000 0.753 80 L CB -0.229 41.840 42.059 0.018 0.000 0.910 80 L HN 0.228 8.458 8.230 -0.000 0.000 0.439 81 Q N -0.345 119.457 119.800 0.004 0.000 2.700 81 Q HA -0.028 4.312 4.340 -0.000 0.000 0.191 81 Q C 0.290 176.288 176.000 -0.003 0.000 1.134 81 Q CA 0.413 56.216 55.803 -0.001 0.000 1.193 81 Q CB 0.300 29.039 28.738 0.002 0.000 1.250 81 Q HN 0.166 8.436 8.270 -0.000 0.000 0.670 82 D N -1.474 118.923 120.400 -0.004 0.000 3.955 82 D HA -0.259 4.381 4.640 -0.000 0.000 0.142 82 D C -0.539 175.757 176.300 -0.007 0.000 0.877 82 D CA 1.621 55.618 54.000 -0.004 0.000 1.100 82 D CB -0.965 39.833 40.800 -0.002 0.000 0.533 82 D HN 0.344 8.714 8.370 -0.000 0.000 0.546 83 L N 0.549 121.769 121.223 -0.006 0.000 2.456 83 L HA 0.278 4.618 4.340 -0.000 0.000 0.246 83 L C 0.527 177.391 176.870 -0.009 0.000 1.238 83 L CA 0.040 54.876 54.840 -0.007 0.000 0.826 83 L CB 0.101 42.157 42.059 -0.005 0.000 1.150 83 L HN 0.516 8.746 8.230 -0.000 0.000 0.514 84 E N 0.913 121.107 120.200 -0.011 0.000 7.553 84 E HA -0.133 4.217 4.350 -0.000 0.000 0.436 84 E C -1.722 174.861 176.600 -0.028 0.000 0.418 84 E CA 0.344 56.736 56.400 -0.013 0.000 0.779 84 E CB -0.162 29.535 29.700 -0.006 0.000 0.959 84 E HN 0.554 8.914 8.360 -0.000 0.000 0.263 85 D N 3.158 123.534 120.400 -0.040 0.000 2.425 85 D HA 0.130 4.770 4.640 -0.000 0.000 0.240 85 D C -0.108 176.130 176.300 -0.105 0.000 1.080 85 D CA -0.418 53.543 54.000 -0.065 0.000 0.836 85 D CB 1.190 41.955 40.800 -0.060 0.000 1.125 85 D HN 0.263 8.633 8.370 -0.000 0.000 0.525 86 T N 1.233 115.703 114.554 -0.140 0.000 2.482 86 T HA -0.199 4.151 4.350 -0.000 0.000 0.433 86 T C 1.653 176.186 174.700 -0.278 0.000 0.779 86 T CA 1.285 63.239 62.100 -0.245 0.000 3.909 86 T CB -1.145 67.484 68.868 -0.398 0.000 0.597 86 T HN 0.599 8.839 8.240 -0.000 0.000 0.210 87 T N -1.209 113.281 114.554 -0.106 0.000 3.155 87 T HA 0.158 4.508 4.350 -0.000 0.000 0.264 87 T C 0.574 175.325 174.700 0.084 0.000 1.160 87 T CA -0.184 61.901 62.100 -0.026 0.000 1.075 87 T CB -0.747 68.132 68.868 0.017 0.000 0.921 87 T HN 0.662 8.902 8.240 -0.000 0.000 0.533 88 F N 0.708 120.631 119.950 -0.044 0.000 2.164 88 F HA -0.203 4.324 4.527 -0.000 0.000 0.455 88 F C 0.182 175.924 175.800 -0.096 0.000 1.290 88 F CA -0.323 57.628 58.000 -0.083 0.000 1.431 88 F CB -0.192 38.758 39.000 -0.083 0.000 3.308 88 F HN 0.110 8.410 8.300 -0.000 0.000 0.575 89 D N 2.997 123.517 120.400 0.200 0.000 2.648 89 D HA 0.176 4.816 4.640 -0.000 0.000 0.261 89 D C 1.445 177.652 176.300 -0.155 0.000 1.261 89 D CA 1.254 55.251 54.000 -0.007 0.000 1.011 89 D CB -0.137 40.638 40.800 -0.040 0.000 1.092 89 D HN 0.643 9.013 8.370 -0.000 0.000 0.417 90 R N 0.353 120.551 120.500 -0.503 0.000 1.300 90 R HA -0.235 4.105 4.340 -0.000 0.000 0.029 90 R C 0.166 176.486 176.300 0.033 0.000 0.959 90 R CA 2.179 58.058 56.100 -0.369 0.000 1.961 90 R CB -1.695 28.395 30.300 -0.348 0.000 0.177 90 R HN 0.475 8.745 8.270 -0.000 0.000 0.727 91 D N -3.270 117.120 120.400 -0.018 0.000 3.691 91 D HA 0.016 4.656 4.640 -0.000 0.000 0.377 91 D C 0.315 176.614 176.300 -0.002 0.000 0.761 91 D CA 0.739 54.751 54.000 0.019 0.000 0.869 91 D CB -0.450 40.370 40.800 0.034 0.000 1.713 91 D HN 0.396 8.766 8.370 -0.000 0.000 0.229 92 T N 0.064 114.606 114.554 -0.020 0.000 3.507 92 T HA 0.228 4.578 4.350 -0.000 0.000 0.280 92 T C 1.734 176.434 174.700 -0.001 0.000 0.976 92 T CA 0.043 62.132 62.100 -0.018 0.000 1.096 92 T CB 0.399 69.237 68.868 -0.051 0.000 1.168 92 T HN -0.055 8.185 8.240 -0.000 0.000 0.463 93 L N 2.129 123.346 121.223 -0.010 0.000 2.450 93 L HA -0.148 4.192 4.340 -0.000 0.000 0.225 93 L C 2.351 179.267 176.870 0.077 0.000 1.145 93 L CA 1.390 56.251 54.840 0.035 0.000 0.801 93 L CB -0.583 41.519 42.059 0.072 0.000 0.924 93 L HN 0.510 8.740 8.230 -0.000 0.000 0.447 94 E N 0.138 120.374 120.200 0.060 0.000 2.076 94 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 94 E C 2.345 178.998 176.600 0.088 0.000 0.979 94 E CA 0.866 57.306 56.400 0.066 0.000 0.807 94 E CB -0.231 29.497 29.700 0.047 0.000 0.761 94 E HN 0.447 8.807 8.360 -0.000 0.000 0.454 95 A N 1.788 124.666 122.820 0.098 0.000 1.870 95 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 95 A C 2.017 179.722 177.584 0.200 0.000 1.224 95 A CA 1.893 54.011 52.037 0.135 0.000 0.650 95 A CB -1.274 17.819 19.000 0.155 0.000 0.836 95 A HN 0.319 8.469 8.150 -0.000 0.000 0.454 96 Y N 0.194 120.497 120.300 0.006 0.000 2.569 96 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 96 Y C 2.536 178.440 175.900 0.008 0.000 1.144 96 Y CA 1.133 59.236 58.100 0.007 0.000 1.321 96 Y CB -0.286 38.179 38.460 0.008 0.000 0.982 96 Y HN 0.325 8.605 8.280 -0.000 0.000 0.558 97 R N -0.665 119.921 120.500 0.143 0.000 2.153 97 R HA 0.090 4.430 4.340 -0.000 0.000 0.218 97 R C -0.330 175.991 176.300 0.034 0.000 1.072 97 R CA 0.759 56.905 56.100 0.076 0.000 0.990 97 R CB -0.010 30.330 30.300 0.067 0.000 0.889 97 R HN 0.166 8.436 8.270 -0.000 0.000 0.452 98 L N -0.853 120.390 121.223 0.032 0.000 1.376 98 L HA -0.143 4.197 4.340 -0.000 0.000 0.644 98 L C -0.939 175.941 176.870 0.016 0.000 1.029 98 L CA 0.039 54.883 54.840 0.006 0.000 1.347 98 L CB -0.664 41.389 42.059 -0.011 0.000 2.198 98 L HN -0.046 8.184 8.230 -0.000 0.000 1.048 99 V N 1.695 121.622 119.914 0.021 0.000 4.810 99 V HA 0.272 4.392 4.120 -0.000 0.000 0.767 99 V C 0.666 176.771 176.094 0.018 0.000 2.252 99 V CA 0.265 62.577 62.300 0.021 0.000 3.419 99 V CB -0.204 31.637 31.823 0.029 0.000 0.958 99 V HN 0.864 9.054 8.190 -0.000 0.000 0.622 100 R N 0.769 121.278 120.500 0.015 0.000 2.446 100 R HA 0.500 4.840 4.340 -0.000 0.000 0.325 100 R C 0.580 176.882 176.300 0.003 0.000 0.997 100 R CA 0.070 56.178 56.100 0.013 0.000 1.010 100 R CB 0.560 30.864 30.300 0.006 0.000 0.946 100 R HN 0.281 8.551 8.270 -0.000 0.000 0.422 101 R N 2.045 122.545 120.500 -0.000 0.000 3.059 101 R HA 0.188 4.528 4.340 -0.000 0.000 0.161 101 R C -0.197 176.094 176.300 -0.015 0.000 0.758 101 R CA 0.233 56.328 56.100 -0.010 0.000 1.064 101 R CB -0.066 30.224 30.300 -0.015 0.000 1.538 101 R HN 0.769 9.039 8.270 -0.000 0.000 0.574 102 K N -0.022 120.368 120.400 -0.016 0.000 0.937 102 K HA -0.308 4.012 4.320 -0.000 0.000 0.807 102 K C 0.314 176.893 176.600 -0.034 0.000 2.012 102 K CA 1.007 57.283 56.287 -0.020 0.000 1.378 102 K CB -0.767 31.727 32.500 -0.010 0.000 2.580 102 K HN 0.388 8.638 8.250 -0.000 0.000 0.292 103 N N -0.333 118.348 118.700 -0.032 0.000 2.853 103 N HA -0.339 4.401 4.740 -0.000 0.000 0.231 103 N C -0.176 175.298 175.510 -0.059 0.000 0.872 103 N CA 2.702 55.729 53.050 -0.038 0.000 1.144 103 N CB -0.591 37.879 38.487 -0.029 0.000 1.032 103 N HN 0.547 8.927 8.380 -0.000 0.000 0.622 104 R N -0.179 120.272 120.500 -0.082 0.000 2.867 104 R HA 0.541 4.881 4.340 -0.000 0.000 0.227 104 R C -1.718 174.466 176.300 -0.193 0.000 1.372 104 R CA -1.161 54.856 56.100 -0.139 0.000 1.083 104 R CB 0.532 30.746 30.300 -0.143 0.000 1.596 104 R HN 0.154 8.424 8.270 -0.000 0.000 0.522 105 P HA 0.179 4.599 4.420 -0.000 0.000 0.322 105 P C -0.769 176.365 177.300 -0.277 0.000 1.414 105 P CA 0.117 62.977 63.100 -0.401 0.000 0.876 105 P CB 0.473 31.642 31.700 -0.885 0.000 2.176 106 V N -1.353 118.415 119.914 -0.243 0.000 2.812 106 V HA 0.222 4.342 4.120 -0.000 0.000 0.280 106 V C -0.442 175.753 176.094 0.169 0.000 1.324 106 V CA -0.696 61.592 62.300 -0.020 0.000 0.933 106 V CB 1.319 33.152 31.823 0.017 0.000 1.091 106 V HN 0.477 8.667 8.190 -0.000 0.000 0.455 107 K N 3.585 124.139 120.400 0.257 0.000 2.166 107 K HA 0.914 5.234 4.320 -0.000 0.000 0.245 107 K C -1.447 175.235 176.600 0.138 0.000 0.967 107 K CA -0.712 55.744 56.287 0.283 0.000 0.863 107 K CB 2.175 34.866 32.500 0.319 0.000 1.107 107 K HN 0.534 8.784 8.250 -0.000 0.000 0.436 108 L N 4.064 125.345 121.223 0.097 0.000 2.365 108 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 108 L C -1.809 175.087 176.870 0.043 0.000 1.000 108 L CA -0.405 54.474 54.840 0.065 0.000 0.819 108 L CB 1.362 43.459 42.059 0.063 0.000 1.284 108 L HN 0.656 8.886 8.230 -0.000 0.000 0.418 109 L N 3.526 124.770 121.223 0.035 0.000 2.376 109 L HA 0.757 5.097 4.340 -0.000 0.000 0.258 109 L C -0.470 176.411 176.870 0.019 0.000 1.013 109 L CA -1.134 53.719 54.840 0.022 0.000 0.822 109 L CB 2.014 44.084 42.059 0.019 0.000 1.388 109 L HN 0.664 8.894 8.230 -0.000 0.000 0.413 110 A N 0.826 123.654 122.820 0.013 0.000 2.527 110 A HA 0.614 4.934 4.320 -0.000 0.000 0.313 110 A C 0.203 177.793 177.584 0.010 0.000 1.410 110 A CA -0.162 51.882 52.037 0.011 0.000 1.060 110 A CB 0.125 19.130 19.000 0.009 0.000 1.137 110 A HN 0.776 8.926 8.150 -0.000 0.000 0.542 111 S N 1.842 117.548 115.700 0.011 0.000 3.414 111 S HA 0.391 4.861 4.470 -0.000 0.000 0.193 111 S C 1.364 175.968 174.600 0.008 0.000 0.825 111 S CA 0.356 58.561 58.200 0.009 0.000 0.837 111 S CB -0.728 62.478 63.200 0.010 0.000 0.940 111 S HN 0.976 9.286 8.310 -0.000 0.000 0.639 112 G N 0.988 109.793 108.800 0.008 0.000 2.771 112 G HA2 0.403 4.363 3.960 -0.000 0.000 0.242 112 G HA3 0.403 4.363 3.960 -0.000 0.000 0.242 112 G C -0.689 174.215 174.900 0.006 0.000 1.233 112 G CA 0.167 45.271 45.100 0.006 0.000 0.858 112 G HN 0.440 8.730 8.290 -0.000 0.000 0.591 113 E N -1.130 119.073 120.200 0.004 0.000 2.381 113 E HA 0.434 4.784 4.350 -0.000 0.000 0.286 113 E C -0.168 176.433 176.600 0.001 0.000 0.960 113 E CA -0.586 55.816 56.400 0.003 0.000 0.793 113 E CB 2.194 31.896 29.700 0.003 0.000 1.225 113 E HN 0.357 8.717 8.360 -0.000 0.000 0.420 114 I N 1.083 121.653 120.570 0.001 0.000 4.818 114 I HA -0.003 4.167 4.170 -0.000 0.000 0.403 114 I C -0.815 175.301 176.117 -0.001 0.000 0.873 114 I CA 0.389 61.688 61.300 -0.001 0.000 1.509 114 I CB 0.608 38.606 38.000 -0.002 0.000 2.852 114 I HN 0.563 8.773 8.210 -0.000 0.000 0.867 115 S N 1.461 117.161 115.700 -0.000 0.000 3.339 115 S HA -0.143 4.327 4.470 -0.000 0.000 0.856 115 S C -0.340 174.259 174.600 -0.003 0.000 1.139 115 S CA 1.369 59.569 58.200 -0.000 0.000 1.044 115 S CB 0.060 63.260 63.200 0.000 0.000 0.721 115 S HN 0.804 9.114 8.310 -0.000 0.000 0.267 116 R N 1.867 122.365 120.500 -0.003 0.000 3.086 116 R HA 0.540 4.880 4.340 -0.000 0.000 0.286 116 R C -1.995 174.302 176.300 -0.005 0.000 0.958 116 R CA -0.149 55.947 56.100 -0.007 0.000 0.822 116 R CB -0.232 30.060 30.300 -0.013 0.000 1.382 116 R HN 1.606 9.876 8.270 -0.000 0.000 0.519 117 A N 1.685 124.498 122.820 -0.011 0.000 2.277 117 A HA 0.618 4.938 4.320 -0.000 0.000 0.318 117 A C -0.805 176.770 177.584 -0.015 0.000 1.339 117 A CA -0.298 51.735 52.037 -0.007 0.000 0.875 117 A CB 0.629 19.625 19.000 -0.006 0.000 1.158 117 A HN 0.754 8.904 8.150 -0.000 0.000 0.514 118 V N -0.350 119.563 119.914 -0.002 0.000 2.971 118 V HA 0.793 4.913 4.120 -0.000 0.000 0.309 118 V C -0.330 175.788 176.094 0.041 0.000 1.130 118 V CA -0.608 61.689 62.300 -0.005 0.000 0.964 118 V CB 1.575 33.389 31.823 -0.015 0.000 1.029 118 V HN 0.535 8.725 8.190 -0.000 0.000 0.427 119 T N 2.851 117.451 114.554 0.076 0.000 2.756 119 T HA 0.630 4.980 4.350 -0.000 0.000 0.290 119 T C -0.240 174.565 174.700 0.175 0.000 0.985 119 T CA -0.277 61.913 62.100 0.151 0.000 0.955 119 T CB 1.220 70.220 68.868 0.219 0.000 0.930 119 T HN 0.731 8.971 8.240 -0.000 0.000 0.451 120 V N 4.075 124.100 119.914 0.186 0.000 2.481 120 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 120 V C 0.565 176.873 176.094 0.356 0.000 1.042 120 V CA -0.669 61.741 62.300 0.184 0.000 0.928 120 V CB 1.021 32.916 31.823 0.120 0.000 0.986 120 V HN 0.980 9.170 8.190 -0.000 0.000 0.462 121 H N 1.868 120.972 119.070 0.057 0.000 2.469 121 H HA 0.259 4.815 4.556 -0.000 0.000 0.286 121 H C 0.520 175.868 175.328 0.033 0.000 1.106 121 H CA -0.663 55.405 56.048 0.034 0.000 1.055 121 H CB 1.042 30.810 29.762 0.010 0.000 1.618 121 H HN 0.640 8.920 8.280 -0.000 0.000 0.559 122 V N -0.689 119.317 119.914 0.153 0.000 3.083 122 V HA -0.148 3.971 4.120 -0.000 0.000 0.303 122 V C 1.396 177.550 176.094 0.099 0.000 1.151 122 V CA 0.413 62.780 62.300 0.112 0.000 1.275 122 V CB 1.034 32.920 31.823 0.104 0.000 0.950 122 V HN 0.419 8.610 8.190 -0.000 0.000 0.506 123 D N 2.622 123.079 120.400 0.094 0.000 2.312 123 D HA 0.182 4.822 4.640 -0.000 0.000 0.211 123 D C 0.431 176.812 176.300 0.134 0.000 0.964 123 D CA 1.312 55.364 54.000 0.087 0.000 0.877 123 D CB 0.601 41.433 40.800 0.054 0.000 0.924 123 D HN 1.227 9.597 8.370 -0.000 0.000 0.515 124 A N -1.004 121.914 122.820 0.164 0.000 2.583 124 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 124 A C -1.426 176.226 177.584 0.113 0.000 1.045 124 A CA -0.048 52.077 52.037 0.146 0.000 0.672 124 A CB 1.007 20.137 19.000 0.217 0.000 1.283 124 A HN 0.231 8.381 8.150 -0.000 0.000 0.419 125 A N 0.007 122.858 122.820 0.051 0.000 2.534 125 A HA 0.993 5.313 4.320 -0.000 0.000 0.300 125 A C 0.057 177.640 177.584 -0.001 0.000 1.223 125 A CA 0.276 52.335 52.037 0.036 0.000 0.666 125 A CB 0.449 19.476 19.000 0.045 0.000 1.316 125 A HN 2.465 10.615 8.150 -0.000 0.000 0.468 126 S N -0.957 114.742 115.700 -0.002 0.000 2.766 126 S HA 0.769 5.239 4.470 -0.000 0.000 0.307 126 S C 1.178 175.774 174.600 -0.006 0.000 1.121 126 S CA 0.140 58.331 58.200 -0.015 0.000 0.980 126 S CB 1.019 64.208 63.200 -0.020 0.000 1.159 126 S HN 2.192 10.502 8.310 -0.000 0.000 0.546 127 A N 1.598 124.412 122.820 -0.011 0.000 2.240 127 A HA 0.155 4.475 4.320 -0.000 0.000 0.199 127 A C 2.320 179.904 177.584 0.000 0.000 1.172 127 A CA 1.879 53.913 52.037 -0.005 0.000 0.807 127 A CB -1.874 17.122 19.000 -0.008 0.000 0.830 127 A HN 1.831 9.981 8.150 -0.000 0.000 0.527 128 A N -1.022 121.798 122.820 -0.000 0.000 2.255 128 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 128 A C 2.153 179.741 177.584 0.007 0.000 1.175 128 A CA 2.245 54.284 52.037 0.003 0.000 0.682 128 A CB -1.129 17.872 19.000 0.002 0.000 0.784 128 A HN 1.285 9.435 8.150 -0.000 0.000 0.482 129 A N 0.499 123.324 122.820 0.007 0.000 1.823 129 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 129 A C 2.019 179.614 177.584 0.018 0.000 1.225 129 A CA 1.304 53.349 52.037 0.014 0.000 0.604 129 A CB -0.717 18.291 19.000 0.015 0.000 0.878 129 A HN 0.458 8.608 8.150 -0.000 0.000 0.450 130 I N 0.089 120.670 120.570 0.018 0.000 2.091 130 I HA -0.277 3.893 4.170 -0.000 0.000 0.239 130 I C 1.042 177.169 176.117 0.017 0.000 1.061 130 I CA 1.541 62.853 61.300 0.021 0.000 1.317 130 I CB -0.596 37.414 38.000 0.018 0.000 1.031 130 I HN 0.247 8.457 8.210 -0.000 0.000 0.401 131 K N 1.617 122.024 120.400 0.012 0.000 3.443 131 K HA 0.061 4.381 4.320 -0.000 0.000 0.290 131 K C 0.577 177.183 176.600 0.010 0.000 0.785 131 K CA 0.509 56.802 56.287 0.010 0.000 1.004 131 K CB -0.259 32.245 32.500 0.006 0.000 1.084 131 K HN 0.503 8.753 8.250 -0.000 0.000 0.366 132 A N -1.042 121.786 122.820 0.013 0.000 2.590 132 A HA 0.019 4.339 4.320 -0.000 0.000 0.153 132 A C 1.350 178.942 177.584 0.014 0.000 1.705 132 A CA -0.279 51.765 52.037 0.012 0.000 1.228 132 A CB 0.268 19.274 19.000 0.011 0.000 1.463 132 A HN 0.100 8.250 8.150 -0.000 0.000 0.425 133 V N 0.672 120.598 119.914 0.019 0.000 2.251 133 V HA -0.129 3.991 4.120 -0.000 0.000 0.237 133 V C 2.179 178.286 176.094 0.022 0.000 1.040 133 V CA 2.043 64.358 62.300 0.024 0.000 1.005 133 V CB -1.205 30.639 31.823 0.034 0.000 0.645 133 V HN 0.532 8.722 8.190 -0.000 0.000 0.458 134 E N 1.268 121.483 120.200 0.024 0.000 2.070 134 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 134 E C 2.058 178.668 176.600 0.016 0.000 1.004 134 E CA 1.452 57.865 56.400 0.022 0.000 0.805 134 E CB -0.463 29.250 29.700 0.021 0.000 0.744 134 E HN 0.563 8.923 8.360 -0.000 0.000 0.451 135 A N 0.294 123.122 122.820 0.013 0.000 2.292 135 A HA 0.049 4.369 4.320 -0.000 0.000 0.209 135 A C 1.687 179.276 177.584 0.008 0.000 1.209 135 A CA 1.342 53.385 52.037 0.010 0.000 0.746 135 A CB -0.299 18.706 19.000 0.009 0.000 0.764 135 A HN 0.280 8.430 8.150 -0.000 0.000 0.492 136 A N -2.314 120.512 122.820 0.009 0.000 2.733 136 A HA 0.536 4.856 4.320 -0.000 0.000 0.232 136 A C 0.894 178.481 177.584 0.006 0.000 1.251 136 A CA 0.812 52.853 52.037 0.007 0.000 1.015 136 A CB -0.163 18.841 19.000 0.006 0.000 1.291 136 A HN 2.079 10.229 8.150 -0.000 0.000 0.595 137 G N -1.457 107.349 108.800 0.010 0.000 3.055 137 G HA2 0.598 4.558 3.960 -0.000 0.000 0.685 137 G HA3 0.598 4.558 3.960 -0.000 0.000 0.685 137 G C 0.437 175.347 174.900 0.018 0.000 1.212 137 G CA 0.230 45.336 45.100 0.011 0.000 0.822 137 G HN 2.436 10.726 8.290 -0.000 0.000 0.610 138 G N 0.383 109.199 108.800 0.026 0.000 2.280 138 G HA2 0.620 4.579 3.960 -0.000 0.000 0.277 138 G HA3 0.620 4.579 3.960 -0.000 0.000 0.277 138 G C -0.530 174.403 174.900 0.054 0.000 1.288 138 G CA 0.285 45.410 45.100 0.042 0.000 1.075 138 G HN 2.043 10.333 8.290 -0.000 0.000 0.480 139 R N -0.942 119.602 120.500 0.074 0.000 2.868 139 R HA 0.485 4.825 4.340 -0.000 0.000 0.262 139 R C -1.322 175.037 176.300 0.098 0.000 1.163 139 R CA -0.583 55.562 56.100 0.075 0.000 1.105 139 R CB 1.379 31.725 30.300 0.077 0.000 1.270 139 R HN 0.782 9.052 8.270 -0.000 0.000 0.437 140 V N 4.285 124.242 119.914 0.072 0.000 2.686 140 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 140 V C -0.078 176.048 176.094 0.054 0.000 1.057 140 V CA -0.451 61.897 62.300 0.080 0.000 1.012 140 V CB 1.659 33.516 31.823 0.057 0.000 1.006 140 V HN 0.471 8.661 8.190 -0.000 0.000 0.477 141 V N 5.403 125.349 119.914 0.053 0.000 2.656 141 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 141 V C -0.535 175.552 176.094 -0.011 0.000 1.051 141 V CA -0.572 61.711 62.300 -0.029 0.000 0.893 141 V CB 1.787 33.491 31.823 -0.198 0.000 0.999 141 V HN 0.666 8.856 8.190 -0.000 0.000 0.426 142 L N 3.829 125.041 121.223 -0.019 0.000 2.386 142 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 142 L C -2.528 174.334 176.870 -0.013 0.000 0.993 142 L CA -1.878 52.964 54.840 0.002 0.000 0.819 142 L CB 1.616 43.685 42.059 0.017 0.000 1.294 142 L HN 0.405 8.635 8.230 -0.000 0.000 0.414 143 P HA 0.041 4.461 4.420 -0.000 0.000 0.264 143 P C -0.383 176.913 177.300 -0.007 0.000 1.179 143 P CA 0.103 63.198 63.100 -0.009 0.000 0.763 143 P CB 0.555 32.258 31.700 0.005 0.000 0.806 144 E N 0.000 120.192 120.200 -0.013 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 144 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 144 E HN 0.000 8.360 8.360 -0.000 0.000 0.440