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 2f3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADKMDMSLD DIIKLNRNQR RVNRGGGPRR NRPAIARGGR NRPAPYSRPK DATA SEQUENCE PLPDKWQHDL FDSGCGGGEG VETGAKLLVS NLDFGVSDAD IQELFAEFGT DATA SEQUENCE LKKAAVDYDR SGRSLGTADV HFERRADALK AMKQYKGVPL DGRPMDIQLV DATA SEQUENCE ASQIDLEH 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 1 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 1.176 123.997 122.820 0.000 0.000 2.869 2 A HA -0.237 4.083 4.320 0.000 0.000 0.280 2 A C -0.239 177.345 177.584 0.000 0.000 1.458 2 A CA 2.122 54.159 52.037 0.000 0.000 0.776 2 A CB -1.682 17.318 19.000 0.000 0.000 1.028 2 A HN 0.438 8.588 8.150 0.000 0.000 0.547 3 D N -1.907 118.493 120.400 0.000 0.000 3.154 3 D HA -0.074 4.566 4.640 0.001 0.000 0.278 3 D C 0.627 176.927 176.300 0.000 0.000 1.460 3 D CA 0.389 54.390 54.000 0.000 0.000 1.114 3 D CB 0.355 41.156 40.800 0.000 0.000 1.151 3 D HN -0.385 7.975 8.370 0.000 0.011 0.376 4 K N -2.145 118.255 120.400 0.000 0.000 3.016 4 K HA -0.299 4.021 4.320 0.000 0.000 0.262 4 K C -1.373 175.227 176.600 0.000 0.000 1.043 4 K CA 1.020 57.307 56.287 0.000 0.000 0.761 4 K CB -1.362 31.138 32.500 0.000 0.000 1.230 4 K HN 0.137 8.387 8.250 0.000 0.000 0.485 5 M N -3.509 116.092 119.600 0.000 0.000 1.943 5 M HA 0.060 4.541 4.480 0.000 0.000 0.186 5 M C 0.287 176.587 176.300 0.000 0.000 1.568 5 M CA 1.391 56.691 55.300 0.000 0.000 0.920 5 M CB 1.266 33.866 32.600 0.000 0.000 1.543 5 M HN -0.127 8.619 8.290 0.000 -0.455 0.584 6 D N -1.027 119.373 120.400 0.000 0.000 2.194 6 D HA -0.024 4.616 4.640 0.000 0.000 0.204 6 D C 1.220 177.520 176.300 0.000 0.000 0.964 6 D CA 1.901 55.901 54.000 0.000 0.000 0.846 6 D CB 2.102 42.902 40.800 0.000 0.000 0.962 6 D HN 0.071 8.979 8.370 0.000 -0.539 0.490 7 M N -4.393 115.207 119.600 0.000 0.000 7.319 7 M HA -0.549 3.931 4.480 0.000 0.000 0.172 7 M C 0.071 176.371 176.300 0.000 0.000 0.480 7 M CA 3.295 58.595 55.300 0.000 0.000 1.311 7 M CB -1.629 30.971 32.600 0.000 0.000 0.421 7 M HN 0.388 9.154 8.290 0.000 -0.476 0.276 8 S N 1.340 117.041 115.700 0.000 0.000 2.681 8 S HA 0.088 4.558 4.470 0.000 0.000 0.313 8 S C 0.120 174.721 174.600 0.000 0.000 1.137 8 S CA -0.209 57.991 58.200 0.000 0.000 1.045 8 S CB -0.068 63.132 63.200 0.000 0.000 1.208 8 S HN -0.155 8.138 8.310 0.000 0.017 0.523 9 L N 6.083 127.306 121.223 0.000 0.000 2.240 9 L HA -0.238 4.102 4.340 0.000 0.000 0.211 9 L C 0.626 177.496 176.870 0.000 0.000 1.106 9 L CA 2.633 57.473 54.840 0.000 0.000 0.793 9 L CB 0.398 42.457 42.059 0.000 0.000 0.927 9 L HN -0.403 7.827 8.230 0.000 0.000 0.446 10 D N -0.936 119.464 120.400 0.000 0.000 2.123 10 D HA -0.439 4.201 4.640 0.000 0.000 0.196 10 D C 1.417 177.718 176.300 0.000 0.000 0.992 10 D CA 4.284 58.284 54.000 0.000 0.000 0.833 10 D CB -0.536 40.264 40.800 0.000 0.000 0.954 10 D HN 0.057 8.413 8.370 0.000 0.014 0.455 11 D N -1.330 119.070 120.400 0.000 0.000 2.104 11 D HA -0.254 4.386 4.640 0.000 0.000 0.194 11 D C 2.047 178.347 176.300 0.000 0.000 0.994 11 D CA 2.949 56.950 54.000 0.000 0.000 0.830 11 D CB -0.284 40.516 40.800 0.000 0.000 0.959 11 D HN 0.083 8.450 8.370 0.000 0.003 0.452 12 I N -0.770 119.800 120.570 0.000 0.000 2.163 12 I HA -0.598 3.573 4.170 0.000 0.000 0.243 12 I C 1.929 178.047 176.117 0.000 0.000 1.085 12 I CA 4.007 65.307 61.300 0.000 0.000 1.347 12 I CB -0.145 37.855 38.000 0.000 0.000 1.044 12 I HN -1.008 7.123 8.210 0.000 0.079 0.408 13 I N -0.219 120.351 120.570 0.000 0.000 2.113 13 I HA -0.686 3.484 4.170 0.000 0.000 0.242 13 I C 2.225 178.343 176.117 0.000 0.000 1.064 13 I CA 4.364 65.664 61.300 0.000 0.000 1.320 13 I CB -0.669 37.331 38.000 0.000 0.000 1.028 13 I HN 0.200 8.410 8.210 0.000 0.000 0.406 14 K N -1.694 118.706 120.400 0.000 0.000 2.025 14 K HA -0.267 4.054 4.320 0.000 0.000 0.207 14 K C 2.680 179.280 176.600 0.000 0.000 1.049 14 K CA 2.438 58.725 56.287 0.000 0.000 0.933 14 K CB -0.337 32.163 32.500 0.000 0.000 0.714 14 K HN -0.614 7.636 8.250 0.000 0.000 0.438 15 L N -0.764 120.459 121.223 0.000 0.000 2.027 15 L HA -0.336 4.004 4.340 0.000 0.000 0.206 15 L C 0.393 177.263 176.870 0.000 0.000 1.074 15 L CA 3.280 58.120 54.840 0.000 0.000 0.745 15 L CB 0.282 42.341 42.059 0.000 0.000 0.898 15 L HN 0.377 8.499 8.230 0.000 0.108 0.433 16 N N -3.651 115.050 118.700 0.000 0.000 2.270 16 N HA -0.258 4.483 4.740 0.001 0.000 0.181 16 N C 2.868 178.378 175.510 0.000 0.000 1.016 16 N CA 2.494 55.545 53.050 0.000 0.000 0.870 16 N CB 0.016 38.504 38.487 0.001 0.000 0.979 16 N HN 0.258 8.517 8.380 0.000 0.121 0.431 17 R N -1.730 118.770 120.500 0.000 0.000 2.119 17 R HA -0.118 4.223 4.340 0.000 0.000 0.222 17 R C 1.024 177.324 176.300 0.000 0.000 1.088 17 R CA 2.411 58.511 56.100 0.000 0.000 0.984 17 R CB -0.263 30.037 30.300 0.000 0.000 0.884 17 R HN -0.224 8.046 8.270 0.000 0.000 0.447 18 N N -0.632 118.068 118.700 0.000 0.000 2.453 18 N HA 0.110 4.850 4.740 0.000 0.000 0.270 18 N C -2.050 173.461 175.510 0.000 0.000 1.195 18 N CA -1.361 51.689 53.050 0.000 0.000 0.902 18 N CB 0.227 38.714 38.487 0.000 0.000 1.186 18 N HN -0.506 7.770 8.380 0.000 0.104 0.510 19 Q N -0.923 118.877 119.800 0.000 0.000 2.306 19 Q HA 0.022 4.362 4.340 0.000 0.000 0.241 19 Q C -0.228 175.772 176.000 0.000 0.000 0.948 19 Q CA -0.052 55.751 55.803 0.000 0.000 0.886 19 Q CB 1.476 30.214 28.738 0.000 0.000 1.227 19 Q HN -0.877 7.306 8.270 0.000 0.087 0.457 20 R N 1.182 121.683 120.500 0.000 0.000 2.393 20 R HA 0.169 4.509 4.340 0.000 0.000 0.315 20 R C -1.051 175.249 176.300 0.000 0.000 0.952 20 R CA -0.341 55.759 56.100 0.000 0.000 0.842 20 R CB 0.250 30.550 30.300 0.000 0.000 1.163 20 R HN 0.152 8.422 8.270 0.000 0.000 0.450 21 R N 2.835 123.335 120.500 0.000 0.000 2.312 21 R HA 0.103 4.443 4.340 0.001 0.000 0.205 21 R C -0.959 175.342 176.300 0.000 0.000 0.904 21 R CA 0.225 56.325 56.100 0.001 0.000 1.052 21 R CB 0.603 30.904 30.300 0.001 0.000 1.014 21 R HN 0.446 8.716 8.270 0.000 0.000 0.503 22 V N -1.511 118.403 119.914 0.000 0.000 2.568 22 V HA 0.177 4.297 4.120 0.000 0.000 0.276 22 V C -1.563 174.531 176.094 -0.000 0.000 1.002 22 V CA -0.835 61.465 62.300 0.000 0.000 0.879 22 V CB 0.735 32.558 31.823 0.000 0.000 1.040 22 V HN -0.621 7.519 8.190 0.000 0.050 0.457 23 N N 5.855 124.555 118.700 -0.000 0.000 2.276 23 N HA 0.119 4.859 4.740 -0.000 0.000 0.212 23 N C -0.292 175.218 175.510 -0.000 0.000 1.127 23 N CA -0.004 53.046 53.050 -0.000 0.000 0.834 23 N CB 0.043 38.530 38.487 -0.000 0.000 1.014 23 N HN 0.344 8.724 8.380 0.000 0.000 0.491 24 R N -1.386 119.114 120.500 -0.000 0.000 2.865 24 R HA 0.194 4.534 4.340 -0.000 0.000 0.370 24 R C -0.524 175.775 176.300 -0.001 0.000 1.168 24 R CA -0.521 55.579 56.100 -0.000 0.000 1.058 24 R CB -0.573 29.727 30.300 -0.000 0.000 1.419 24 R HN -0.202 7.962 8.270 -0.000 0.105 0.580 25 G N -0.546 108.253 108.800 -0.001 0.000 2.255 25 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 25 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 25 G C -1.134 173.765 174.900 -0.001 0.000 1.307 25 G CA -0.643 44.456 45.100 -0.001 0.000 1.162 25 G HN -0.442 7.777 8.290 -0.001 0.070 0.494 26 G N -0.047 108.752 108.800 -0.001 0.000 2.512 26 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.254 26 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.254 26 G C -1.282 173.618 174.900 -0.001 0.000 1.199 26 G CA -0.031 45.069 45.100 -0.001 0.000 0.941 26 G HN -0.045 8.244 8.290 -0.002 0.000 0.569 27 G N -0.453 108.347 108.800 -0.001 0.000 3.224 27 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.684 27 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.684 27 G C -2.039 172.860 174.900 -0.001 0.000 1.180 27 G CA -0.892 44.207 45.100 -0.001 0.000 1.099 27 G HN 0.046 8.335 8.290 -0.001 0.000 0.476 28 P HA 0.077 4.497 4.420 -0.001 0.000 0.238 28 P C -1.510 175.790 177.300 -0.001 0.000 1.714 28 P CA -0.409 62.690 63.100 -0.001 0.000 0.908 28 P CB -0.641 31.059 31.700 -0.001 0.000 1.893 29 R N -0.145 120.354 120.500 -0.001 0.000 2.807 29 R HA 0.268 4.607 4.340 -0.001 0.000 0.276 29 R C -0.005 176.294 176.300 -0.002 0.000 0.979 29 R CA -1.539 54.560 56.100 -0.002 0.000 0.928 29 R CB 2.212 32.511 30.300 -0.002 0.000 1.191 29 R HN 0.043 8.222 8.270 -0.002 0.090 0.471 30 R N 2.725 123.223 120.500 -0.002 0.000 4.231 30 R HA 0.102 4.441 4.340 -0.003 0.000 0.250 30 R C -0.735 175.563 176.300 -0.003 0.000 1.600 30 R CA 0.044 56.143 56.100 -0.002 0.000 1.523 30 R CB -1.612 28.686 30.300 -0.002 0.000 1.422 30 R HN 0.335 8.604 8.270 -0.002 0.000 0.759 31 N N -0.425 118.273 118.700 -0.003 0.000 2.606 31 N HA -0.022 4.716 4.740 -0.003 0.000 0.208 31 N C -0.299 175.209 175.510 -0.004 0.000 1.046 31 N CA 0.514 53.562 53.050 -0.003 0.000 0.891 31 N CB 1.665 40.150 38.487 -0.003 0.000 1.344 31 N HN -0.077 8.237 8.380 -0.003 0.064 0.437 32 R N 1.323 121.820 120.500 -0.004 0.000 2.474 32 R HA 0.437 4.773 4.340 -0.006 0.000 0.295 32 R C -2.276 174.020 176.300 -0.006 0.000 0.980 32 R CA -2.570 53.527 56.100 -0.005 0.000 0.934 32 R CB -0.355 29.942 30.300 -0.005 0.000 1.101 32 R HN -0.101 8.166 8.270 -0.004 0.000 0.469 33 P HA -0.048 4.368 4.420 -0.008 0.000 0.261 33 P C -0.780 176.516 177.300 -0.008 0.000 1.203 33 P CA 0.066 63.161 63.100 -0.008 0.000 0.767 33 P CB 0.202 31.896 31.700 -0.011 0.000 0.785 34 A N 5.019 127.836 122.820 -0.006 0.000 2.807 34 A HA 0.069 4.386 4.320 -0.005 0.000 0.307 34 A C -0.102 177.478 177.584 -0.006 0.000 1.532 34 A CA -0.452 51.582 52.037 -0.005 0.000 1.215 34 A CB -0.775 18.223 19.000 -0.004 0.000 1.127 34 A HN 0.195 8.341 8.150 -0.006 0.000 0.543 35 I N 3.723 124.289 120.570 -0.007 0.000 3.001 35 I HA -0.268 3.897 4.170 -0.009 0.000 0.268 35 I C -0.025 176.089 176.117 -0.005 0.000 1.267 35 I CA 0.360 61.655 61.300 -0.008 0.000 1.472 35 I CB 0.771 38.765 38.000 -0.010 0.000 1.089 35 I HN -0.168 8.008 8.210 -0.007 0.029 0.468 36 A N -0.226 122.591 122.820 -0.004 0.000 4.453 36 A HA -0.430 3.889 4.320 -0.002 0.000 0.327 36 A C 0.185 177.767 177.584 -0.002 0.000 1.888 36 A CA 2.251 54.286 52.037 -0.002 0.000 0.787 36 A CB -1.427 17.572 19.000 -0.001 0.000 1.389 36 A HN 0.257 8.342 8.150 -0.004 0.063 0.476 37 R N 0.761 121.260 120.500 -0.002 0.000 3.062 37 R HA 0.109 4.448 4.340 -0.002 0.000 0.161 37 R C 0.254 176.553 176.300 -0.002 0.000 0.778 37 R CA 0.322 56.421 56.100 -0.001 0.000 1.168 37 R CB 2.142 32.442 30.300 0.000 0.000 1.618 37 R HN -0.074 8.195 8.270 -0.002 0.000 0.566 38 G N -0.441 108.358 108.800 -0.001 0.000 4.867 38 G HA2 0.199 4.157 3.960 -0.002 0.000 0.258 38 G HA3 0.199 4.159 3.960 0.001 0.000 0.258 38 G C -0.955 173.944 174.900 -0.001 0.000 0.999 38 G CA -0.209 44.890 45.100 -0.001 0.000 0.797 38 G HN -0.260 8.030 8.290 -0.000 0.000 0.505 39 G N -0.764 108.034 108.800 -0.003 0.000 2.410 39 G HA2 0.388 4.347 3.960 -0.002 0.000 0.330 39 G HA3 0.388 4.346 3.960 -0.003 0.000 0.330 39 G C -0.229 174.667 174.900 -0.007 0.000 1.142 39 G CA -1.099 43.998 45.100 -0.003 0.000 0.902 39 G HN -0.404 7.884 8.290 -0.004 0.000 0.491 40 R N -0.748 119.748 120.500 -0.007 0.000 1.242 40 R HA -0.518 3.817 4.340 -0.008 0.000 0.031 40 R C -0.043 176.248 176.300 -0.014 0.000 0.958 40 R CA 2.322 58.416 56.100 -0.011 0.000 1.982 40 R CB -1.755 28.536 30.300 -0.015 0.000 0.179 40 R HN 0.487 8.754 8.270 -0.004 0.000 0.729 41 N N 2.764 121.454 118.700 -0.018 0.000 2.605 41 N HA -0.013 4.710 4.740 -0.028 0.000 0.258 41 N C -1.330 174.174 175.510 -0.010 0.000 1.156 41 N CA 0.165 53.202 53.050 -0.022 0.000 1.008 41 N CB -0.571 37.899 38.487 -0.028 0.000 1.354 41 N HN -0.007 8.297 8.380 -0.016 0.066 0.509 42 R N 4.920 125.418 120.500 -0.003 0.000 4.105 42 R HA 0.177 4.521 4.340 0.007 0.000 0.041 42 R C -1.902 174.405 176.300 0.011 0.000 0.789 42 R CA 1.085 57.188 56.100 0.005 0.000 2.377 42 R CB -0.376 29.926 30.300 0.004 0.000 1.294 42 R HN -0.328 7.913 8.270 -0.005 0.026 0.464 43 P HA 0.107 4.537 4.420 0.017 0.000 0.230 43 P C -0.424 176.887 177.300 0.020 0.000 1.168 43 P CA -0.057 63.051 63.100 0.014 0.000 0.793 43 P CB 0.476 32.182 31.700 0.010 0.000 0.851 44 A N 1.684 124.512 122.820 0.014 0.000 2.537 44 A HA -0.018 4.313 4.320 0.018 0.000 0.260 44 A C -0.937 176.674 177.584 0.044 0.000 1.082 44 A CA -1.215 50.832 52.037 0.016 0.000 0.765 44 A CB -0.381 18.612 19.000 -0.011 0.000 1.019 44 A HN -0.542 7.571 8.150 0.006 0.041 0.507 45 P HA -0.199 4.283 4.420 0.105 0.000 0.210 45 P C -0.769 176.674 177.300 0.239 0.000 1.189 45 P CA 1.917 65.087 63.100 0.116 0.000 0.920 45 P CB 0.412 32.167 31.700 0.093 0.000 0.782 46 Y N -7.327 112.974 120.300 0.003 0.000 3.004 46 Y HA -0.036 4.516 4.550 0.002 0.000 0.236 46 Y C 0.587 176.488 175.900 0.002 0.000 1.097 46 Y CA 0.937 59.038 58.100 0.002 0.000 1.351 46 Y CB 1.158 39.619 38.460 0.002 0.000 1.406 46 Y HN -0.354 8.022 8.280 0.161 0.000 0.460 47 S N 1.451 117.242 115.700 0.153 0.000 2.335 47 S HA -0.106 4.401 4.470 0.062 0.000 0.216 47 S C -0.201 174.414 174.600 0.024 0.000 1.032 47 S CA 1.087 59.331 58.200 0.073 0.000 1.000 47 S CB 0.506 63.749 63.200 0.073 0.000 0.928 47 S HN -0.257 8.170 8.310 0.196 0.000 0.434 48 R N 0.875 121.393 120.500 0.030 0.000 2.629 48 R HA 0.309 4.649 4.340 -0.001 0.000 0.266 48 R C -3.305 173.006 176.300 0.019 0.000 1.051 48 R CA -2.059 54.049 56.100 0.013 0.000 0.895 48 R CB 0.139 30.445 30.300 0.010 0.000 1.246 48 R HN -0.636 7.662 8.270 0.046 0.000 0.459 49 P HA -0.078 4.353 4.420 0.018 0.000 0.265 49 P C -1.009 176.300 177.300 0.015 0.000 1.187 49 P CA -0.074 63.034 63.100 0.014 0.000 0.766 49 P CB 0.263 31.967 31.700 0.007 0.000 0.820 50 K N 3.312 123.723 120.400 0.018 0.000 2.464 50 K HA 0.294 4.623 4.320 0.016 0.000 0.252 50 K C -1.690 174.921 176.600 0.017 0.000 1.000 50 K CA -2.678 53.620 56.287 0.018 0.000 0.951 50 K CB 0.149 32.662 32.500 0.022 0.000 1.183 50 K HN 0.172 8.434 8.250 0.020 0.000 0.445 51 P HA 0.055 4.481 4.420 0.011 0.000 0.253 51 P C -1.930 175.381 177.300 0.019 0.000 1.508 51 P CA -0.558 62.550 63.100 0.014 0.000 0.883 51 P CB -0.131 31.576 31.700 0.012 0.000 1.519 52 L N -3.850 117.387 121.223 0.023 0.000 3.133 52 L HA -0.306 4.054 4.340 0.034 0.000 0.697 52 L C -0.847 176.037 176.870 0.024 0.000 1.093 52 L CA 0.104 54.963 54.840 0.032 0.000 1.305 52 L CB -1.497 40.590 42.059 0.046 0.000 1.841 52 L HN -0.320 7.779 8.230 0.022 0.144 0.896 53 P HA -0.010 4.408 4.420 -0.003 0.000 0.226 53 P C -0.672 176.607 177.300 -0.036 0.000 1.153 53 P CA 1.153 64.248 63.100 -0.007 0.000 0.777 53 P CB 0.001 31.696 31.700 -0.009 0.000 0.794 54 D N -3.957 116.420 120.400 -0.038 0.000 2.525 54 D HA 0.015 4.550 4.640 -0.175 0.000 0.229 54 D C -0.868 175.363 176.300 -0.115 0.000 1.202 54 D CA -1.474 52.452 54.000 -0.122 0.000 0.828 54 D CB -1.030 39.702 40.800 -0.113 0.000 1.008 54 D HN -0.223 8.095 8.370 -0.003 0.050 0.493 55 K N 0.344 120.742 120.400 -0.004 0.000 2.405 55 K HA -0.221 4.202 4.320 0.171 0.000 0.276 55 K C 1.209 177.860 176.600 0.085 0.000 1.099 55 K CA 0.721 57.063 56.287 0.092 0.000 1.120 55 K CB -0.237 32.323 32.500 0.099 0.000 0.877 55 K HN -0.712 7.454 8.250 0.001 0.085 0.472 56 W N 3.918 125.243 121.300 0.042 0.000 2.388 56 W HA -0.157 4.522 4.660 0.031 0.000 0.294 56 W C 1.140 177.689 176.519 0.051 0.000 1.212 56 W CA 1.970 59.338 57.345 0.038 0.000 1.271 56 W CB 0.081 29.559 29.460 0.030 0.000 1.126 56 W HN 0.271 8.763 8.180 0.521 0.000 0.535 57 Q N -2.421 117.557 119.800 0.297 0.000 2.243 57 Q HA 0.054 4.508 4.340 0.189 0.000 0.167 57 Q C -0.903 175.256 176.000 0.264 0.000 0.619 57 Q CA 0.188 56.128 55.803 0.228 0.000 0.745 57 Q CB 0.698 29.562 28.738 0.210 0.000 1.071 57 Q HN -0.390 8.068 8.270 0.313 0.000 0.502 58 H N -2.944 116.191 119.070 0.108 0.000 2.868 58 H HA 0.089 4.689 4.556 0.074 0.000 0.278 58 H C -1.672 173.715 175.328 0.098 0.000 1.454 58 H CA 0.052 56.151 56.048 0.086 0.000 1.145 58 H CB 2.002 31.805 29.762 0.069 0.000 1.808 58 H HN -0.591 7.833 8.280 0.240 0.000 0.500 59 D N 1.368 121.548 120.400 -0.366 0.000 3.085 59 D HA 0.086 4.859 4.640 -0.030 -0.151 0.243 59 D C -0.019 176.278 176.300 -0.006 0.000 1.232 59 D CA -0.094 53.810 54.000 -0.160 0.000 0.913 59 D CB -1.715 38.950 40.800 -0.225 0.000 1.108 59 D HN 0.268 7.910 8.370 -1.214 0.000 0.468 60 L N 0.737 122.034 121.223 0.124 0.000 1.993 60 L HA -0.201 4.256 4.340 0.197 0.000 0.206 60 L C 1.054 178.014 176.870 0.150 0.000 1.074 60 L CA 2.224 57.167 54.840 0.172 0.000 0.746 60 L CB 0.175 42.344 42.059 0.182 0.000 0.896 60 L HN -0.619 7.743 8.230 0.149 -0.043 0.435 61 F N -2.558 117.421 119.950 0.048 0.000 2.128 61 F HA -0.114 4.427 4.527 0.023 0.000 0.295 61 F C 0.543 176.353 175.800 0.016 0.000 1.100 61 F CA 1.533 59.549 58.000 0.026 0.000 1.260 61 F CB 0.937 39.949 39.000 0.020 0.000 1.009 61 F HN 0.001 8.481 8.300 0.300 0.000 0.476 62 D N -6.407 114.146 120.400 0.254 0.000 2.930 62 D HA 0.107 4.801 4.640 0.090 0.000 0.337 62 D C -0.596 175.735 176.300 0.052 0.000 1.392 62 D CA 0.333 54.402 54.000 0.115 0.000 0.760 62 D CB 0.972 41.828 40.800 0.093 0.000 1.343 62 D HN -0.707 7.810 8.370 0.245 0.000 0.460 63 S N -0.301 115.411 115.700 0.019 0.000 2.489 63 S HA 0.014 4.490 4.470 0.010 0.000 0.228 63 S C -0.268 174.337 174.600 0.009 0.000 0.995 63 S CA 0.941 59.147 58.200 0.009 0.000 0.934 63 S CB 0.617 63.818 63.200 0.001 0.000 0.771 63 S HN 0.263 8.584 8.310 0.018 0.000 0.522 64 G N 0.185 108.980 108.800 -0.008 0.000 2.139 64 G HA2 0.028 3.958 3.960 -0.051 0.000 0.315 64 G HA3 0.028 3.971 3.960 -0.028 0.000 0.315 64 G C -2.220 172.635 174.900 -0.075 0.000 1.599 64 G CA -0.087 44.989 45.100 -0.040 0.000 0.960 64 G HN -0.775 7.623 8.290 -0.001 -0.109 0.615 65 C N 1.798 121.004 119.300 -0.156 0.000 3.154 65 C HA 0.303 4.686 4.460 -0.129 0.000 0.312 65 C C -0.815 174.027 174.990 -0.247 0.000 1.349 65 C CA -1.542 57.347 59.018 -0.214 0.000 1.518 65 C CB 3.210 30.740 27.740 -0.349 0.000 1.934 65 C HN 0.303 8.424 8.230 -0.183 0.000 0.462 66 G N 1.951 110.629 108.800 -0.203 0.000 4.485 66 G HA2 0.070 3.910 3.960 -0.200 0.000 0.238 66 G HA3 0.070 3.961 3.960 -0.116 0.000 0.238 66 G C -1.428 173.406 174.900 -0.109 0.000 1.216 66 G CA 0.769 45.773 45.100 -0.160 0.000 0.611 66 G HN 0.320 8.510 8.290 -0.166 0.000 0.422 67 G N 0.003 108.731 108.800 -0.119 0.000 3.166 67 G HA2 0.344 4.286 3.960 -0.030 0.000 0.267 67 G HA3 0.344 4.293 3.960 -0.019 0.000 0.267 67 G C -1.498 173.401 174.900 -0.000 0.000 1.256 67 G CA -0.059 45.017 45.100 -0.040 0.000 0.859 67 G HN -0.211 7.956 8.290 -0.206 0.000 0.590 68 G N -1.237 107.589 108.800 0.044 0.000 2.564 68 G HA2 -0.036 4.001 3.960 0.129 0.000 0.139 68 G HA3 -0.036 3.961 3.960 0.063 0.000 0.139 68 G C -2.316 172.619 174.900 0.057 0.000 1.147 68 G CA 0.543 45.689 45.100 0.076 0.000 1.031 68 G HN -0.130 8.183 8.290 0.038 0.000 0.482 69 E N 0.340 120.568 120.200 0.045 0.000 2.694 69 E HA 0.053 4.418 4.350 0.025 0.000 0.142 69 E C 0.265 176.877 176.600 0.021 0.000 0.861 69 E CA 0.722 57.141 56.400 0.031 0.000 1.387 69 E CB 0.504 30.224 29.700 0.033 0.000 0.989 69 E HN 0.337 8.726 8.360 0.047 0.000 0.462 70 G N -0.377 108.436 108.800 0.021 0.000 2.258 70 G HA2 -0.221 3.746 3.960 0.011 0.000 0.233 70 G HA3 -0.221 3.742 3.960 0.004 0.000 0.233 70 G C -1.021 173.890 174.900 0.018 0.000 1.006 70 G CA 0.520 45.628 45.100 0.013 0.000 0.620 70 G HN 0.162 8.468 8.290 0.026 0.000 0.511 71 V N -4.401 115.532 119.914 0.032 0.000 2.666 71 V HA 0.377 4.525 4.120 0.048 0.000 0.306 71 V C 0.754 176.894 176.094 0.077 0.000 1.156 71 V CA -2.186 60.142 62.300 0.048 0.000 1.274 71 V CB 0.059 31.906 31.823 0.040 0.000 1.536 71 V HN -0.274 7.826 8.190 0.034 0.110 0.640 72 E N 2.379 122.625 120.200 0.077 0.000 2.147 72 E HA -0.236 4.189 4.350 0.124 0.000 0.199 72 E C -0.088 176.603 176.600 0.153 0.000 1.005 72 E CA 2.601 59.065 56.400 0.105 0.000 0.810 72 E CB -0.524 29.212 29.700 0.061 0.000 0.736 72 E HN 0.116 8.511 8.360 0.059 0.000 0.460 73 T N -1.744 112.885 114.554 0.125 0.000 4.667 73 T HA 0.032 4.468 4.350 0.143 0.000 0.229 73 T C -1.228 173.548 174.700 0.126 0.000 0.931 73 T CA -0.266 61.916 62.100 0.135 0.000 1.277 73 T CB -0.203 68.749 68.868 0.140 0.000 0.815 73 T HN -0.671 7.613 8.240 0.104 0.018 0.534 74 G N 0.462 109.343 108.800 0.135 0.000 2.491 74 G HA2 0.100 4.177 3.960 0.195 0.000 0.242 74 G HA3 0.100 4.179 3.960 0.198 0.000 0.242 74 G C -2.109 172.916 174.900 0.208 0.000 1.266 74 G CA -0.358 44.856 45.100 0.189 0.000 0.844 74 G HN -0.749 7.613 8.290 0.120 0.000 0.571 75 A N 2.554 125.534 122.820 0.267 0.000 2.287 75 A HA 0.469 4.992 4.320 0.131 -0.125 0.317 75 A C -2.126 175.464 177.584 0.010 0.000 1.220 75 A CA -1.608 50.554 52.037 0.210 0.000 0.835 75 A CB 2.523 21.709 19.000 0.310 0.000 1.180 75 A HN 0.745 9.096 8.150 0.336 0.000 0.500 76 K N 6.330 126.619 120.400 -0.184 0.000 2.263 76 K HA 0.621 4.371 4.320 -1.183 -0.140 0.272 76 K C -1.980 174.493 176.600 -0.212 0.000 1.033 76 K CA -1.426 54.529 56.287 -0.553 0.000 0.884 76 K CB 2.829 35.083 32.500 -0.410 0.000 1.107 76 K HN -0.039 8.182 8.250 -0.047 0.000 0.460 77 L N 7.153 128.231 121.223 -0.242 0.000 2.295 77 L HA 0.709 5.193 4.340 0.014 -0.136 0.285 77 L C -2.624 174.140 176.870 -0.177 0.000 1.035 77 L CA -1.770 53.008 54.840 -0.104 0.000 0.806 77 L CB 2.809 44.820 42.059 -0.079 0.000 1.214 77 L HN 1.160 8.996 8.230 -0.454 0.121 0.426 78 L N 6.208 127.385 121.223 -0.076 0.000 2.295 78 L HA 0.695 5.140 4.340 -0.089 -0.158 0.285 78 L C -1.595 175.267 176.870 -0.015 0.000 1.035 78 L CA -1.281 53.525 54.840 -0.057 0.000 0.806 78 L CB 1.892 43.938 42.059 -0.020 0.000 1.214 78 L HN 1.046 9.152 8.230 -0.021 0.112 0.426 79 V N 5.242 125.146 119.914 -0.018 0.000 2.789 79 V HA 0.654 5.032 4.120 0.106 -0.195 0.311 79 V C -2.100 174.022 176.094 0.047 0.000 1.073 79 V CA -2.087 60.249 62.300 0.060 0.000 0.921 79 V CB 3.931 35.818 31.823 0.107 0.000 1.009 79 V HN 0.143 8.307 8.190 -0.042 0.000 0.426 80 S N 8.662 124.400 115.700 0.062 0.000 2.609 80 S HA 0.394 4.874 4.470 0.017 0.000 0.250 80 S C -2.037 172.584 174.600 0.035 0.000 1.112 80 S CA -0.149 58.070 58.200 0.033 0.000 1.102 80 S CB 1.300 64.513 63.200 0.021 0.000 1.124 80 S HN 0.982 9.238 8.310 0.089 0.108 0.460 81 N N 4.012 122.724 118.700 0.020 0.000 4.410 81 N HA 0.049 4.783 4.740 -0.011 0.000 0.154 81 N C -2.499 172.999 175.510 -0.020 0.000 1.371 81 N CA 1.248 54.302 53.050 0.005 0.000 0.935 81 N CB 0.793 39.298 38.487 0.032 0.000 1.726 81 N HN 0.413 8.800 8.380 0.012 0.000 0.817 82 L N 2.411 123.592 121.223 -0.069 0.000 2.671 82 L HA 0.479 4.751 4.340 -0.114 0.000 0.247 82 L C -1.377 175.357 176.870 -0.227 0.000 1.042 82 L CA -1.225 53.539 54.840 -0.127 0.000 1.109 82 L CB 2.247 44.239 42.059 -0.112 0.000 1.594 82 L HN 0.121 8.308 8.230 -0.073 0.000 0.377 83 D N -1.975 118.196 120.400 -0.382 0.000 2.910 83 D HA 0.014 4.296 4.640 -0.596 0.000 0.241 83 D C -0.042 175.880 176.300 -0.631 0.000 1.346 83 D CA 1.950 55.483 54.000 -0.779 0.000 1.227 83 D CB 0.357 40.304 40.800 -1.421 0.000 0.926 83 D HN -0.004 8.168 8.370 -0.330 0.000 0.212 84 F N -6.324 113.589 119.950 -0.062 0.000 2.495 84 F HA 0.213 4.653 4.527 -0.146 0.000 0.326 84 F C 0.519 176.281 175.800 -0.063 0.000 0.815 84 F CA 0.093 58.041 58.000 -0.088 0.000 1.045 84 F CB 0.897 39.861 39.000 -0.059 0.000 0.946 84 F HN -0.580 7.166 8.300 -0.923 0.000 0.683 85 G N -0.176 108.804 108.800 0.300 0.000 3.262 85 G HA2 -0.009 4.069 3.960 0.196 0.000 0.228 85 G HA3 -0.009 4.098 3.960 0.246 0.000 0.228 85 G C -0.514 174.433 174.900 0.078 0.000 1.197 85 G CA -0.096 45.128 45.100 0.206 0.000 0.819 85 G HN -0.313 8.356 8.290 0.263 -0.221 0.531 86 V N 0.792 120.715 119.914 0.014 0.000 2.446 86 V HA -0.300 3.814 4.120 -0.010 0.000 0.276 86 V C -0.712 175.400 176.094 0.029 0.000 1.030 86 V CA 0.544 62.840 62.300 -0.007 0.000 1.033 86 V CB -0.756 31.039 31.823 -0.046 0.000 0.993 86 V HN -0.440 7.630 8.190 -0.013 0.112 0.477 87 S N 6.698 122.416 115.700 0.030 0.000 2.745 87 S HA 0.215 4.723 4.470 0.063 0.000 0.292 87 S C 0.491 175.107 174.600 0.025 0.000 1.133 87 S CA -1.524 56.701 58.200 0.041 0.000 0.998 87 S CB 2.603 65.825 63.200 0.037 0.000 1.087 87 S HN 0.221 8.909 8.310 0.019 -0.366 0.551 88 D N 2.170 122.585 120.400 0.026 0.000 2.127 88 D HA -0.448 4.254 4.640 0.008 -0.057 0.190 88 D C 1.765 178.067 176.300 0.004 0.000 1.000 88 D CA 3.661 57.668 54.000 0.011 0.000 0.839 88 D CB -0.675 40.130 40.800 0.009 0.000 0.955 88 D HN 0.349 8.740 8.370 0.035 0.000 0.446 89 A N -0.052 122.771 122.820 0.005 0.000 1.940 89 A HA -0.327 3.993 4.320 -0.001 0.000 0.219 89 A C 1.830 179.412 177.584 -0.003 0.000 1.176 89 A CA 3.606 55.643 52.037 0.001 0.000 0.631 89 A CB -1.004 17.997 19.000 0.001 0.000 0.814 89 A HN 0.223 8.378 8.150 0.008 0.000 0.446 90 D N -0.516 119.883 120.400 -0.002 0.000 2.088 90 D HA -0.281 4.349 4.640 -0.017 0.000 0.191 90 D C 2.594 178.888 176.300 -0.010 0.000 0.992 90 D CA 3.628 57.622 54.000 -0.010 0.000 0.831 90 D CB -0.368 40.427 40.800 -0.008 0.000 0.973 90 D HN -0.096 8.180 8.370 0.004 0.096 0.447 91 I N -0.255 120.317 120.570 0.003 0.000 2.614 91 I HA -0.379 3.812 4.170 0.035 0.000 0.258 91 I C 1.095 177.240 176.117 0.047 0.000 1.189 91 I CA 1.818 63.134 61.300 0.027 0.000 1.462 91 I CB 0.207 38.219 38.000 0.020 0.000 1.092 91 I HN -0.323 7.889 8.210 0.003 0.000 0.442 92 Q N 0.330 120.141 119.800 0.018 0.000 2.079 92 Q HA -0.418 3.944 4.340 0.036 0.000 0.200 92 Q C 2.359 178.375 176.000 0.027 0.000 0.974 92 Q CA 4.026 59.844 55.803 0.024 0.000 0.840 92 Q CB -0.238 28.503 28.738 0.004 0.000 0.898 92 Q HN 0.248 8.399 8.270 0.005 0.122 0.430 93 E N 0.197 120.393 120.200 -0.007 0.000 2.160 93 E HA -0.349 3.982 4.350 -0.032 0.000 0.195 93 E C 2.353 178.894 176.600 -0.098 0.000 0.991 93 E CA 3.576 59.951 56.400 -0.042 0.000 0.810 93 E CB -0.128 29.543 29.700 -0.049 0.000 0.742 93 E HN 0.056 8.301 8.360 -0.008 0.110 0.466 94 L N 0.698 121.865 121.223 -0.094 0.000 1.973 94 L HA -0.309 3.813 4.340 -0.363 0.000 0.208 94 L C 1.659 178.318 176.870 -0.352 0.000 1.073 94 L CA 3.596 58.293 54.840 -0.237 0.000 0.746 94 L CB 0.170 42.174 42.059 -0.091 0.000 0.891 94 L HN -0.445 7.638 8.230 -0.035 0.126 0.433 95 F N -2.799 117.072 119.950 -0.132 0.000 2.451 95 F HA -0.347 4.359 4.527 0.298 0.000 0.299 95 F C 0.424 176.265 175.800 0.070 0.000 1.101 95 F CA 2.819 60.878 58.000 0.099 0.000 1.436 95 F CB -0.141 38.964 39.000 0.174 0.000 1.074 95 F HN -0.229 8.260 8.300 0.315 0.000 0.553 96 A N -1.632 121.242 122.820 0.089 0.000 1.873 96 A HA 0.064 4.785 4.320 0.122 -0.327 0.215 96 A C 2.768 180.330 177.584 -0.038 0.000 1.186 96 A CA 1.594 53.660 52.037 0.049 0.000 0.616 96 A CB -0.032 18.979 19.000 0.018 0.000 0.823 96 A HN -0.080 8.002 8.150 0.065 0.107 0.442 97 E N 0.108 120.196 120.200 -0.187 0.000 2.187 97 E HA -0.304 3.946 4.350 -0.168 0.000 0.199 97 E C 1.857 178.308 176.600 -0.249 0.000 1.004 97 E CA 2.896 59.123 56.400 -0.288 0.000 0.813 97 E CB -0.051 29.350 29.700 -0.499 0.000 0.736 97 E HN -0.190 8.055 8.360 -0.192 0.000 0.468 98 F N -4.386 115.419 119.950 -0.241 0.000 2.811 98 F HA -0.017 4.304 4.527 -0.343 0.000 0.301 98 F C -0.963 174.818 175.800 -0.032 0.000 1.151 98 F CA -0.679 57.118 58.000 -0.340 0.000 1.412 98 F CB 0.229 38.676 39.000 -0.921 0.000 1.113 98 F HN -0.729 7.266 8.300 -0.393 0.069 0.579 99 G N -4.014 104.896 108.800 0.183 0.000 2.351 99 G HA2 -0.159 3.886 3.960 0.142 0.000 0.353 99 G HA3 -0.159 3.945 3.960 0.239 0.000 0.353 99 G C -2.341 172.681 174.900 0.204 0.000 1.358 99 G CA -0.725 44.493 45.100 0.196 0.000 0.995 99 G HN -0.338 7.767 8.290 0.098 0.244 0.611 100 T N 1.811 116.470 114.554 0.176 0.000 2.758 100 T HA -0.288 4.136 4.350 0.122 0.000 0.281 100 T C -0.487 174.349 174.700 0.226 0.000 0.963 100 T CA 1.599 63.795 62.100 0.160 0.000 1.201 100 T CB 0.001 68.943 68.868 0.124 0.000 0.906 100 T HN 0.235 8.566 8.240 0.151 0.000 0.528 101 L N 6.719 128.050 121.223 0.179 0.000 2.334 101 L HA 0.184 4.658 4.340 0.224 0.000 0.275 101 L C -0.478 176.443 176.870 0.086 0.000 1.036 101 L CA -0.761 54.172 54.840 0.155 0.000 0.807 101 L CB 2.702 44.832 42.059 0.120 0.000 1.231 101 L HN 0.113 8.423 8.230 0.132 0.000 0.438 102 K N 4.075 124.502 120.400 0.045 0.000 2.214 102 K HA 0.169 4.515 4.320 0.044 0.000 0.210 102 K C -0.989 175.607 176.600 -0.006 0.000 1.036 102 K CA 1.174 57.480 56.287 0.032 0.000 0.958 102 K CB 1.196 33.729 32.500 0.055 0.000 0.973 102 K HN 0.465 8.715 8.250 0.000 0.000 0.466 103 K N -4.717 115.657 120.400 -0.042 0.000 2.502 103 K HA 0.371 4.791 4.320 -0.034 -0.121 0.257 103 K C -2.472 174.073 176.600 -0.092 0.000 0.938 103 K CA -1.270 54.989 56.287 -0.046 0.000 0.819 103 K CB 3.883 36.361 32.500 -0.037 0.000 1.333 103 K HN -0.412 7.795 8.250 -0.070 0.000 0.434 104 A N 1.337 124.113 122.820 -0.074 0.000 2.480 104 A HA 0.963 5.538 4.320 -0.133 -0.335 0.289 104 A C -2.506 175.048 177.584 -0.051 0.000 1.044 104 A CA -0.019 51.956 52.037 -0.104 0.000 0.761 104 A CB 2.843 21.760 19.000 -0.138 0.000 1.289 104 A HN 0.166 8.477 8.150 -0.046 -0.189 0.401 105 A N 2.712 125.509 122.820 -0.039 0.000 2.515 105 A HA 0.534 4.854 4.320 -0.001 0.000 0.296 105 A C -2.418 175.170 177.584 0.006 0.000 1.094 105 A CA -1.602 50.431 52.037 -0.007 0.000 0.718 105 A CB 3.747 22.749 19.000 0.003 0.000 1.307 105 A HN 0.497 8.616 8.150 -0.053 0.000 0.408 106 V N -3.502 116.436 119.914 0.040 0.000 2.973 106 V HA 0.478 4.710 4.120 0.030 -0.093 0.314 106 V C -0.891 175.279 176.094 0.126 0.000 1.066 106 V CA -1.661 60.678 62.300 0.064 0.000 1.021 106 V CB 1.709 33.576 31.823 0.073 0.000 1.076 106 V HN 0.245 8.464 8.190 0.048 0.000 0.462 107 D N 1.449 121.935 120.400 0.144 0.000 2.523 107 D HA 0.213 5.003 4.640 0.249 0.000 0.236 107 D C -1.394 175.099 176.300 0.323 0.000 1.094 107 D CA -1.120 53.010 54.000 0.218 0.000 0.942 107 D CB 4.350 45.213 40.800 0.106 0.000 1.447 107 D HN 0.670 8.986 8.370 0.084 0.105 0.479 108 Y N -1.346 118.960 120.300 0.011 0.000 2.352 108 Y HA 0.426 5.104 4.550 0.022 -0.115 0.339 108 Y C -0.450 175.458 175.900 0.015 0.000 0.992 108 Y CA -1.144 56.966 58.100 0.017 0.000 1.100 108 Y CB 1.562 40.033 38.460 0.019 0.000 1.192 108 Y HN 0.208 8.707 8.280 0.364 0.000 0.458 109 D N 1.153 121.611 120.400 0.096 0.000 2.784 109 D HA 0.211 4.893 4.640 0.070 0.000 0.256 109 D C 0.820 177.148 176.300 0.047 0.000 1.129 109 D CA -1.711 52.323 54.000 0.057 0.000 1.102 109 D CB 4.031 44.845 40.800 0.023 0.000 1.330 109 D HN 0.440 8.836 8.370 0.042 0.000 0.626 110 R N 0.278 120.797 120.500 0.031 0.000 2.357 110 R HA -0.129 4.231 4.340 0.033 0.000 0.202 110 R C -0.186 176.128 176.300 0.024 0.000 1.047 110 R CA 2.436 58.553 56.100 0.028 0.000 1.034 110 R CB -0.288 30.025 30.300 0.021 0.000 0.875 110 R HN 0.480 8.765 8.270 0.025 0.000 0.473 111 S N -3.506 112.206 115.700 0.020 0.000 2.557 111 S HA 0.104 4.584 4.470 0.017 0.000 0.223 111 S C 0.593 175.206 174.600 0.022 0.000 0.969 111 S CA -0.288 57.921 58.200 0.016 0.000 0.927 111 S CB 0.041 63.244 63.200 0.005 0.000 0.806 111 S HN -0.233 7.963 8.310 0.020 0.126 0.489 112 G N 0.794 109.615 108.800 0.035 0.000 2.612 112 G HA2 -0.240 3.749 3.960 0.048 0.000 0.200 112 G HA3 -0.240 3.744 3.960 0.040 0.000 0.200 112 G C -1.220 173.727 174.900 0.079 0.000 1.053 112 G CA 0.220 45.349 45.100 0.048 0.000 0.707 112 G HN -0.461 7.769 8.290 0.038 0.083 0.497 113 R N -1.306 119.231 120.500 0.062 0.000 3.308 113 R HA 0.207 4.735 4.340 0.313 0.000 0.091 113 R C -1.616 174.531 176.300 -0.255 0.000 0.485 113 R CA -0.180 55.985 56.100 0.110 0.000 0.313 113 R CB 1.164 31.548 30.300 0.140 0.000 0.358 113 R HN 0.090 8.316 8.270 0.018 0.055 0.321 114 S N 0.369 115.815 115.700 -0.424 0.000 2.646 114 S HA 0.254 4.111 4.470 -1.023 0.000 0.276 114 S C -0.134 174.322 174.600 -0.240 0.000 1.222 114 S CA -0.203 57.624 58.200 -0.623 0.000 1.014 114 S CB 1.043 63.947 63.200 -0.493 0.000 0.991 114 S HN 0.095 8.290 8.310 -0.192 0.000 0.533 115 L N -6.399 114.691 121.223 -0.222 0.000 5.014 115 L HA 0.353 4.798 4.340 -0.116 -0.175 0.507 115 L C -0.297 176.498 176.870 -0.124 0.000 0.848 115 L CA 0.216 54.978 54.840 -0.131 0.000 2.035 115 L CB 0.015 42.023 42.059 -0.084 0.000 1.926 115 L HN 0.095 8.152 8.230 -0.287 0.000 0.609 116 G N -2.111 106.610 108.800 -0.132 0.000 2.284 116 G HA2 -0.417 3.492 3.960 -0.085 0.000 0.216 116 G HA3 -0.417 3.493 3.960 -0.082 0.000 0.216 116 G C -0.644 174.231 174.900 -0.042 0.000 1.009 116 G CA 0.366 45.415 45.100 -0.085 0.000 0.625 116 G HN -0.045 8.139 8.290 -0.176 0.000 0.501 117 T N 4.242 118.774 114.554 -0.037 0.000 2.720 117 T HA -0.153 4.488 4.350 -0.001 -0.292 0.255 117 T C -0.647 174.050 174.700 -0.006 0.000 1.021 117 T CA 2.758 64.850 62.100 -0.013 0.000 1.145 117 T CB -0.104 68.759 68.868 -0.009 0.000 1.036 117 T HN -0.538 7.605 8.240 -0.047 0.069 0.479 118 A N 5.440 128.250 122.820 -0.018 0.000 2.609 118 A HA 0.380 4.762 4.320 -0.005 -0.065 0.291 118 A C -2.982 174.552 177.584 -0.082 0.000 1.096 118 A CA -1.109 50.907 52.037 -0.035 0.000 0.684 118 A CB 4.481 23.455 19.000 -0.044 0.000 1.282 118 A HN 0.188 8.324 8.150 -0.023 0.000 0.412 119 D N 0.246 120.596 120.400 -0.082 0.000 2.373 119 D HA 0.579 5.292 4.640 -0.155 -0.167 0.227 119 D C -0.657 175.522 176.300 -0.202 0.000 1.091 119 D CA -1.421 52.508 54.000 -0.118 0.000 0.840 119 D CB 1.888 42.680 40.800 -0.014 0.000 1.060 119 D HN 0.724 8.954 8.370 -0.048 0.111 0.502 120 V N 6.447 126.121 119.914 -0.401 0.000 2.394 120 V HA 0.384 4.377 4.120 -0.456 -0.147 0.282 120 V C -1.333 174.324 176.094 -0.728 0.000 1.031 120 V CA -1.017 60.912 62.300 -0.617 0.000 0.881 120 V CB 1.142 32.326 31.823 -1.064 0.000 0.982 120 V HN 0.707 8.650 8.190 -0.411 0.000 0.451 121 H N 8.533 127.247 119.070 -0.594 0.000 2.547 121 H HA 1.026 5.677 4.556 -0.308 -0.280 0.342 121 H C -0.520 174.560 175.328 -0.414 0.000 1.048 121 H CA -2.005 53.802 56.048 -0.402 0.000 1.204 121 H CB 3.135 32.797 29.762 -0.167 0.000 1.493 121 H HN 1.288 9.237 8.280 -0.359 0.115 0.511 122 F N 2.217 122.240 119.950 0.120 0.000 2.598 122 F HA 0.337 4.933 4.527 0.114 0.000 0.327 122 F C -0.410 175.455 175.800 0.108 0.000 1.057 122 F CA -3.193 54.874 58.000 0.111 0.000 0.957 122 F CB 1.777 40.840 39.000 0.105 0.000 1.278 122 F HN 0.229 8.715 8.300 0.310 0.000 0.484 123 E N 0.695 121.073 120.200 0.297 0.000 2.371 123 E HA -0.067 4.389 4.350 0.178 0.000 0.194 123 E C -0.145 176.540 176.600 0.142 0.000 1.012 123 E CA 2.387 58.896 56.400 0.182 0.000 0.860 123 E CB -0.377 29.396 29.700 0.122 0.000 0.811 123 E HN 0.626 9.163 8.360 0.295 0.000 0.502 124 R N -2.087 118.490 120.500 0.129 0.000 2.460 124 R HA 0.220 4.581 4.340 0.034 0.000 0.303 124 R C 0.554 176.831 176.300 -0.038 0.000 0.968 124 R CA -0.887 55.229 56.100 0.026 0.000 0.889 124 R CB 2.010 32.300 30.300 -0.016 0.000 1.123 124 R HN -0.379 7.959 8.270 0.202 0.054 0.455 125 R N 4.243 124.726 120.500 -0.029 0.000 2.100 125 R HA -0.144 4.173 4.340 -0.039 0.000 0.220 125 R C 0.951 177.187 176.300 -0.107 0.000 1.091 125 R CA 2.850 58.922 56.100 -0.046 0.000 0.986 125 R CB -0.985 29.316 30.300 0.002 0.000 0.888 125 R HN 0.579 8.845 8.270 -0.007 0.000 0.444 126 A N 0.867 123.630 122.820 -0.095 0.000 1.902 126 A HA -0.175 4.090 4.320 -0.092 0.000 0.217 126 A C 1.847 179.331 177.584 -0.167 0.000 1.181 126 A CA 3.033 55.006 52.037 -0.107 0.000 0.623 126 A CB -1.253 17.699 19.000 -0.079 0.000 0.818 126 A HN 0.292 8.401 8.150 -0.068 0.000 0.443 127 D N -2.110 118.163 120.400 -0.212 0.000 2.182 127 D HA -0.252 4.272 4.640 -0.193 0.000 0.201 127 D C 1.958 177.955 176.300 -0.504 0.000 0.986 127 D CA 3.387 57.208 54.000 -0.298 0.000 0.847 127 D CB -0.358 40.269 40.800 -0.289 0.000 0.942 127 D HN 0.400 8.668 8.370 -0.170 0.000 0.467 128 A N -0.596 121.848 122.820 -0.627 0.000 1.898 128 A HA -0.120 3.725 4.320 -0.792 0.000 0.214 128 A C 1.883 179.353 177.584 -0.191 0.000 1.183 128 A CA 2.634 54.335 52.037 -0.560 0.000 0.622 128 A CB -0.411 18.382 19.000 -0.345 0.000 0.824 128 A HN -0.675 7.050 8.150 -0.480 0.136 0.444 129 L N -0.362 120.764 121.223 -0.162 0.000 2.017 129 L HA -0.460 3.835 4.340 -0.076 0.000 0.208 129 L C 1.477 178.260 176.870 -0.144 0.000 1.073 129 L CA 3.587 58.361 54.840 -0.110 0.000 0.745 129 L CB -0.089 41.917 42.059 -0.088 0.000 0.894 129 L HN 0.328 8.257 8.230 -0.183 0.191 0.432 130 K N -1.214 119.078 120.400 -0.180 0.000 2.063 130 K HA -0.393 3.795 4.320 -0.221 0.000 0.208 130 K C 1.898 178.269 176.600 -0.381 0.000 1.048 130 K CA 3.446 59.590 56.287 -0.239 0.000 0.928 130 K CB -0.232 32.145 32.500 -0.205 0.000 0.713 130 K HN 0.636 8.665 8.250 -0.176 0.116 0.442 131 A N -0.765 121.892 122.820 -0.271 0.000 1.877 131 A HA -0.297 3.626 4.320 -0.661 0.000 0.216 131 A C 2.031 179.518 177.584 -0.163 0.000 1.186 131 A CA 3.169 55.086 52.037 -0.199 0.000 0.620 131 A CB -0.465 18.747 19.000 0.355 0.000 0.822 131 A HN -0.394 7.535 8.150 -0.201 0.101 0.443 132 M N -5.107 114.462 119.600 -0.051 0.000 2.558 132 M HA 0.043 4.680 4.480 0.066 -0.117 0.255 132 M C 1.006 177.253 176.300 -0.088 0.000 1.113 132 M CA 2.244 57.540 55.300 -0.007 0.000 1.097 132 M CB 0.407 33.023 32.600 0.026 0.000 1.426 132 M HN -0.058 8.011 8.290 -0.060 0.185 0.488 133 K N -1.100 119.195 120.400 -0.174 0.000 2.172 133 K HA 0.021 4.274 4.320 -0.112 0.000 0.203 133 K C 1.584 178.038 176.600 -0.244 0.000 1.040 133 K CA 1.545 57.730 56.287 -0.170 0.000 0.974 133 K CB 0.358 32.766 32.500 -0.153 0.000 0.857 133 K HN -0.263 7.724 8.250 -0.211 0.136 0.464 134 Q N -2.032 117.504 119.800 -0.439 0.000 1.993 134 Q HA -0.197 3.948 4.340 -0.325 0.000 0.202 134 Q C 2.222 177.954 176.000 -0.448 0.000 0.984 134 Q CA 2.180 57.657 55.803 -0.542 0.000 0.837 134 Q CB 0.198 28.392 28.738 -0.908 0.000 0.902 134 Q HN 0.189 8.045 8.270 -0.496 0.117 0.423 135 Y N -6.109 114.040 120.300 -0.252 0.000 2.517 135 Y HA -0.085 4.321 4.550 -0.241 0.000 0.281 135 Y C 0.268 176.085 175.900 -0.138 0.000 1.125 135 Y CA -0.263 57.663 58.100 -0.290 0.000 1.283 135 Y CB -0.166 37.905 38.460 -0.649 0.000 1.042 135 Y HN -0.611 7.053 8.280 -1.027 0.000 0.547 136 K N 0.870 121.257 120.400 -0.022 0.000 2.416 136 K HA -0.349 3.998 4.320 0.045 0.000 0.283 136 K C 0.726 177.326 176.600 -0.001 0.000 1.037 136 K CA 1.641 57.932 56.287 0.007 0.000 0.995 136 K CB -0.307 32.187 32.500 -0.010 0.000 0.938 136 K HN -0.640 7.501 8.250 -0.112 0.041 0.475 137 G N 5.474 114.285 108.800 0.018 0.000 2.195 137 G HA2 -0.321 3.648 3.960 0.015 0.000 0.246 137 G HA3 -0.321 3.640 3.960 0.001 0.000 0.246 137 G C -0.094 174.818 174.900 0.020 0.000 0.984 137 G CA -0.050 45.057 45.100 0.012 0.000 0.633 137 G HN 0.181 8.490 8.290 0.031 0.000 0.525 138 V N 4.221 124.154 119.914 0.033 0.000 2.479 138 V HA 0.173 4.313 4.120 0.033 0.000 0.281 138 V C -1.437 174.685 176.094 0.047 0.000 1.031 138 V CA -2.831 59.496 62.300 0.045 0.000 1.038 138 V CB -0.026 31.841 31.823 0.075 0.000 0.981 138 V HN -0.531 7.496 8.190 0.037 0.186 0.478 139 P HA 0.201 4.720 4.420 0.026 -0.083 0.268 139 P C -1.943 175.377 177.300 0.035 0.000 1.204 139 P CA 0.637 63.755 63.100 0.030 0.000 0.768 139 P CB 0.223 31.936 31.700 0.022 0.000 0.842 140 L N 4.972 126.212 121.223 0.027 0.000 2.595 140 L HA 0.246 4.598 4.340 0.021 0.000 0.259 140 L C -1.181 175.693 176.870 0.006 0.000 1.033 140 L CA -0.086 54.768 54.840 0.022 0.000 0.901 140 L CB 1.265 43.346 42.059 0.038 0.000 1.151 140 L HN 0.154 8.279 8.230 0.023 0.118 0.453 141 D N 3.633 124.033 120.400 0.000 0.000 3.770 141 D HA -0.259 4.377 4.640 -0.006 0.000 0.254 141 D C -0.090 176.210 176.300 0.000 0.000 1.816 141 D CA 1.055 55.051 54.000 -0.006 0.000 1.170 141 D CB 0.315 41.105 40.800 -0.018 0.000 0.816 141 D HN 0.076 8.448 8.370 0.003 0.000 1.013 142 G N -2.326 106.474 108.800 -0.001 0.000 2.653 142 G HA2 -0.177 3.786 3.960 0.004 0.000 0.212 142 G HA3 -0.177 3.785 3.960 0.003 0.000 0.212 142 G C -0.623 174.280 174.900 0.005 0.000 1.138 142 G CA 0.586 45.688 45.100 0.003 0.000 0.782 142 G HN 0.164 8.451 8.290 -0.004 0.000 0.535 143 R N -1.660 118.843 120.500 0.006 0.000 2.740 143 R HA 0.397 4.743 4.340 0.009 0.000 0.273 143 R C -2.838 173.470 176.300 0.014 0.000 0.998 143 R CA -3.344 52.762 56.100 0.009 0.000 0.900 143 R CB 2.334 32.639 30.300 0.007 0.000 1.223 143 R HN -0.665 7.527 8.270 0.003 0.081 0.466 144 P HA -0.052 4.515 4.420 0.029 -0.130 0.272 144 P C -0.930 176.389 177.300 0.032 0.000 1.230 144 P CA -0.131 62.984 63.100 0.025 0.000 0.788 144 P CB 0.723 32.436 31.700 0.022 0.000 0.949 145 M N -1.511 118.118 119.600 0.047 0.000 2.342 145 M HA 0.195 4.705 4.480 0.050 0.000 0.332 145 M C -1.499 174.841 176.300 0.066 0.000 1.166 145 M CA -0.510 54.827 55.300 0.062 0.000 1.086 145 M CB 2.608 35.264 32.600 0.093 0.000 1.541 145 M HN 0.774 8.977 8.290 0.051 0.118 0.462 146 D N 0.535 120.977 120.400 0.071 0.000 2.185 146 D HA 0.362 5.037 4.640 0.059 0.000 0.247 146 D C -1.720 174.643 176.300 0.105 0.000 1.027 146 D CA -0.839 53.202 54.000 0.069 0.000 0.861 146 D CB 3.735 44.563 40.800 0.047 0.000 1.202 146 D HN -0.093 8.318 8.370 0.068 0.000 0.453 147 I N -1.703 118.930 120.570 0.105 0.000 2.654 147 I HA 0.722 5.309 4.170 0.144 -0.331 0.282 147 I C -2.071 174.109 176.117 0.105 0.000 1.258 147 I CA -1.406 59.986 61.300 0.154 0.000 1.088 147 I CB 1.278 39.448 38.000 0.282 0.000 1.316 147 I HN 0.076 8.332 8.210 0.076 0.000 0.448 148 Q N 3.480 123.324 119.800 0.074 0.000 2.416 148 Q HA 0.446 4.812 4.340 0.043 0.000 0.279 148 Q C -1.944 174.082 176.000 0.043 0.000 1.101 148 Q CA -1.859 53.971 55.803 0.046 0.000 0.830 148 Q CB 3.531 32.285 28.738 0.026 0.000 1.402 148 Q HN 0.688 8.890 8.270 0.065 0.107 0.445 149 L N 0.884 122.124 121.223 0.030 0.000 2.322 149 L HA 0.664 5.146 4.340 0.041 -0.118 0.279 149 L C -0.432 176.443 176.870 0.008 0.000 1.036 149 L CA -0.996 53.860 54.840 0.027 0.000 0.807 149 L CB 2.353 44.426 42.059 0.022 0.000 1.226 149 L HN -0.043 8.200 8.230 0.021 0.000 0.433 150 V N 1.904 121.816 119.914 -0.003 0.000 2.851 150 V HA 0.218 4.338 4.120 -0.000 0.000 0.307 150 V C -1.436 174.656 176.094 -0.004 0.000 1.129 150 V CA -1.178 61.118 62.300 -0.007 0.000 0.932 150 V CB 3.071 34.886 31.823 -0.013 0.000 1.024 150 V HN 1.064 9.249 8.190 -0.009 0.000 0.426 151 A N 5.968 128.793 122.820 0.007 0.000 2.183 151 A HA -0.300 4.027 4.320 0.012 0.000 0.278 151 A C -1.325 176.281 177.584 0.037 0.000 1.404 151 A CA 1.042 53.092 52.037 0.021 0.000 0.737 151 A CB -1.370 17.653 19.000 0.038 0.000 1.172 151 A HN 0.704 8.856 8.150 0.004 0.000 0.338 152 S N -1.771 113.947 115.700 0.030 0.000 6.462 152 S HA 0.062 4.734 4.470 0.065 -0.163 0.096 152 S C 1.116 175.735 174.600 0.030 0.000 1.299 152 S CA 0.570 58.797 58.200 0.045 0.000 1.233 152 S CB 0.168 63.399 63.200 0.052 0.000 1.853 152 S HN -0.284 8.035 8.310 0.016 0.000 0.591 153 Q N 3.971 123.782 119.800 0.018 0.000 2.482 153 Q HA -0.070 4.282 4.340 0.020 0.000 0.209 153 Q C 1.193 177.198 176.000 0.008 0.000 0.961 153 Q CA 1.507 57.317 55.803 0.012 0.000 0.945 153 Q CB -0.528 28.210 28.738 -0.000 0.000 1.012 153 Q HN 0.440 8.719 8.270 0.016 0.000 0.515 154 I N -6.580 113.991 120.570 0.003 0.000 3.550 154 I HA -0.080 4.089 4.170 -0.002 0.000 0.295 154 I C 0.354 176.457 176.117 -0.022 0.000 1.291 154 I CA 0.392 61.689 61.300 -0.006 0.000 1.298 154 I CB -0.647 37.349 38.000 -0.007 0.000 1.026 154 I HN -0.393 7.806 8.210 0.007 0.015 0.491 155 D N -0.290 120.095 120.400 -0.025 0.000 2.312 155 D HA -0.173 4.403 4.640 -0.106 0.000 0.211 155 D C 0.803 177.076 176.300 -0.044 0.000 0.964 155 D CA 2.089 56.050 54.000 -0.066 0.000 0.877 155 D CB 0.257 41.019 40.800 -0.063 0.000 0.924 155 D HN -0.530 7.717 8.370 -0.007 0.119 0.515 156 L N -2.883 118.340 121.223 0.000 0.000 2.156 156 L HA -0.115 4.255 4.340 0.049 0.000 0.208 156 L C 0.658 177.552 176.870 0.041 0.000 1.095 156 L CA 0.774 55.633 54.840 0.032 0.000 0.770 156 L CB -0.117 41.964 42.059 0.037 0.000 0.914 156 L HN -0.941 7.241 8.230 0.004 0.050 0.439 157 E N -1.600 118.611 120.200 0.018 0.000 2.417 157 E HA -0.211 4.167 4.350 0.047 0.000 0.261 157 E C -1.082 175.540 176.600 0.037 0.000 1.000 157 E CA 0.965 57.382 56.400 0.028 0.000 0.919 157 E CB 0.356 30.058 29.700 0.004 0.000 0.955 157 E HN -0.734 7.529 8.360 0.004 0.099 0.455 158 H N 0.000 119.063 119.070 -0.011 0.000 2.539 158 H HA 0.000 4.543 4.556 -0.022 0.000 0.296 158 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 158 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 158 H HN 0.000 8.366 8.280 0.144 0.000 0.496