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 2jq5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNCVCGSGKT YDDCCGPLLA RTRSAASPEA LMRSRYAAYA LKDFDYIVET DATA SEQUENCE TDPERRDLFD HDVNRAWMEE SDFLELRVLG SSEKGSRGTV EFIARFRRGG DATA SEQUENCE GPEQSHHERS QFRKARGRWY FSEGEAVD 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 4.494 4.480 0.024 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 N N 1.673 120.394 118.700 0.034 0.000 2.469 2 N HA 0.441 5.325 4.740 0.035 -0.123 0.286 2 N C -0.770 174.776 175.510 0.060 0.000 1.275 2 N CA -1.300 51.773 53.050 0.039 0.000 0.790 2 N CB 2.407 40.912 38.487 0.030 0.000 1.446 2 N HN 0.042 8.443 8.380 0.034 0.000 0.501 3 C N 2.152 121.493 119.300 0.067 0.000 2.604 3 C HA 0.185 4.724 4.460 0.131 0.000 0.396 3 C C 1.770 176.823 174.990 0.106 0.000 1.282 3 C CA -0.891 58.187 59.018 0.100 0.000 2.292 3 C CB 0.905 28.697 27.740 0.086 0.000 2.633 3 C HN 0.354 8.614 8.230 0.049 0.000 0.620 4 V N 4.606 124.601 119.914 0.135 0.000 3.451 4 V HA 0.009 4.213 4.120 0.141 0.000 0.332 4 V C -2.035 174.217 176.094 0.263 0.000 1.198 4 V CA -0.387 62.011 62.300 0.162 0.000 1.317 4 V CB -2.753 29.150 31.823 0.133 0.000 1.117 4 V HN 0.262 8.542 8.190 0.149 0.000 0.421 5 C N -4.030 115.385 119.300 0.192 0.000 3.285 5 C HA 0.298 4.869 4.460 0.185 0.000 0.325 5 C C -0.434 174.576 174.990 0.033 0.000 1.304 5 C CA -1.640 57.483 59.018 0.176 0.000 1.319 5 C CB 3.024 30.919 27.740 0.259 0.000 1.640 5 C HN -0.542 7.634 8.230 0.129 0.131 0.477 6 G N 2.200 110.966 108.800 -0.057 0.000 2.662 6 G HA2 -0.208 3.721 3.960 -0.052 0.000 0.285 6 G HA3 -0.208 3.690 3.960 -0.103 0.000 0.285 6 G C -1.030 173.840 174.900 -0.049 0.000 0.672 6 G CA 1.095 46.154 45.100 -0.068 0.000 2.098 6 G HN 0.487 8.699 8.290 -0.130 0.000 0.538 7 S N 1.582 117.268 115.700 -0.024 0.000 2.605 7 S HA 0.112 4.560 4.470 -0.036 0.000 0.279 7 S C -0.399 174.194 174.600 -0.011 0.000 1.166 7 S CA -0.405 57.781 58.200 -0.025 0.000 0.975 7 S CB 3.523 66.708 63.200 -0.025 0.000 1.111 7 S HN -0.253 8.021 8.310 -0.009 0.032 0.465 8 G N 4.031 112.822 108.800 -0.015 0.000 3.180 8 G HA2 -0.113 3.958 3.960 -0.002 0.000 0.252 8 G HA3 -0.113 3.840 3.960 -0.011 0.000 0.252 8 G C -1.466 173.431 174.900 -0.006 0.000 0.871 8 G CA 0.273 45.368 45.100 -0.008 0.000 1.979 8 G HN 0.481 8.758 8.290 -0.023 0.000 0.624 9 K N -0.277 120.123 120.400 -0.000 0.000 2.469 9 K HA 0.476 4.793 4.320 -0.004 0.000 0.268 9 K C -1.393 175.216 176.600 0.015 0.000 1.027 9 K CA -2.181 54.105 56.287 -0.002 0.000 0.893 9 K CB 3.769 36.258 32.500 -0.018 0.000 1.460 9 K HN -0.011 8.328 8.250 0.006 -0.086 0.449 10 T N -5.352 109.211 114.554 0.015 0.000 2.729 10 T HA 0.086 4.472 4.350 0.059 0.000 0.298 10 T C 0.822 175.562 174.700 0.066 0.000 1.013 10 T CA -1.386 60.741 62.100 0.046 0.000 0.957 10 T CB 1.409 70.301 68.868 0.041 0.000 1.130 10 T HN -0.033 8.208 8.240 0.001 0.000 0.526 11 Y N 1.919 122.212 120.300 -0.012 0.000 2.109 11 Y HA -0.311 4.229 4.550 -0.018 0.000 0.285 11 Y C 1.314 177.195 175.900 -0.031 0.000 1.131 11 Y CA 3.211 61.299 58.100 -0.020 0.000 1.121 11 Y CB -0.333 38.115 38.460 -0.020 0.000 0.987 11 Y HN 0.317 8.724 8.280 0.211 0.000 0.495 12 D N -2.500 117.804 120.400 -0.160 0.000 2.078 12 D HA -0.322 4.035 4.640 -0.472 0.000 0.193 12 D C 2.733 178.911 176.300 -0.204 0.000 0.990 12 D CA 3.741 57.592 54.000 -0.248 0.000 0.827 12 D CB -0.175 40.594 40.800 -0.052 0.000 0.975 12 D HN -0.036 8.392 8.370 0.098 0.000 0.451 13 D N -1.466 118.869 120.400 -0.107 0.000 2.263 13 D HA -0.188 4.404 4.640 -0.080 0.000 0.208 13 D C 0.487 176.727 176.300 -0.100 0.000 0.971 13 D CA 2.661 56.611 54.000 -0.083 0.000 0.867 13 D CB 0.207 40.981 40.800 -0.044 0.000 0.929 13 D HN 0.051 8.383 8.370 -0.063 0.000 0.492 14 C N -1.580 117.644 119.300 -0.126 0.000 4.187 14 C HA 0.233 4.640 4.460 -0.090 0.000 0.266 14 C C 1.590 176.472 174.990 -0.180 0.000 1.649 14 C CA 0.541 59.489 59.018 -0.118 0.000 1.571 14 C CB 0.703 28.401 27.740 -0.071 0.000 1.894 14 C HN -0.881 7.126 8.230 -0.139 0.140 0.672 15 C N 1.606 120.751 119.300 -0.258 0.000 2.448 15 C HA -0.099 4.235 4.460 -0.211 0.000 0.280 15 C C 2.198 176.922 174.990 -0.443 0.000 1.398 15 C CA 2.624 61.455 59.018 -0.311 0.000 1.774 15 C CB -1.408 26.182 27.740 -0.249 0.000 1.888 15 C HN -0.130 7.944 8.230 -0.260 0.000 0.519 16 G N 0.246 108.714 108.800 -0.552 0.000 2.480 16 G HA2 -0.181 3.427 3.960 -0.587 0.000 0.216 16 G HA3 -0.181 3.637 3.960 -0.429 -0.116 0.216 16 G C -1.661 173.074 174.900 -0.275 0.000 1.200 16 G CA 2.983 47.795 45.100 -0.480 0.000 0.782 16 G HN 0.149 8.065 8.290 -0.545 0.048 0.554 17 P HA -0.143 4.216 4.420 -0.102 0.000 0.218 17 P C 0.928 178.159 177.300 -0.115 0.000 1.149 17 P CA 2.399 65.425 63.100 -0.123 0.000 0.817 17 P CB -0.380 31.267 31.700 -0.088 0.000 0.785 18 L N -2.747 118.379 121.223 -0.161 0.000 2.023 18 L HA 0.002 4.340 4.340 -0.004 0.000 0.205 18 L C 3.179 179.823 176.870 -0.378 0.000 1.073 18 L CA 2.137 56.888 54.840 -0.150 0.000 0.745 18 L CB -0.927 41.057 42.059 -0.124 0.000 0.900 18 L HN -0.905 7.179 8.230 -0.195 0.028 0.435 19 L N -1.799 119.093 121.223 -0.552 0.000 2.275 19 L HA -0.361 3.381 4.340 -0.995 0.000 0.215 19 L C 1.751 178.475 176.870 -0.243 0.000 1.119 19 L CA 2.810 57.304 54.840 -0.576 0.000 0.790 19 L CB -0.655 41.157 42.059 -0.412 0.000 0.919 19 L HN 0.594 8.548 8.230 -0.460 0.000 0.443 20 A N -2.926 119.794 122.820 -0.168 0.000 2.206 20 A HA -0.094 4.188 4.320 -0.064 0.000 0.211 20 A C -0.208 177.360 177.584 -0.025 0.000 1.158 20 A CA 0.597 52.587 52.037 -0.079 0.000 0.761 20 A CB -0.504 18.451 19.000 -0.074 0.000 0.801 20 A HN 0.054 8.054 8.150 -0.201 0.030 0.473 21 R N -5.995 114.506 120.500 0.002 0.000 3.863 21 R HA -0.380 4.109 4.340 0.141 -0.064 0.313 21 R C 0.535 176.860 176.300 0.042 0.000 1.202 21 R CA 1.263 57.408 56.100 0.075 0.000 0.852 21 R CB -2.870 27.484 30.300 0.091 0.000 1.292 21 R HN -0.120 7.909 8.270 -0.047 0.212 0.519 22 T N -2.098 112.464 114.554 0.012 0.000 3.034 22 T HA -0.023 4.335 4.350 0.013 0.000 0.248 22 T C -0.296 174.408 174.700 0.007 0.000 1.040 22 T CA 1.472 63.575 62.100 0.005 0.000 1.107 22 T CB 1.033 69.895 68.868 -0.011 0.000 0.932 22 T HN -0.249 7.956 8.240 -0.007 0.030 0.474 23 R N 1.828 122.331 120.500 0.005 0.000 2.686 23 R HA 0.255 4.601 4.340 0.009 0.000 0.286 23 R C -1.841 174.474 176.300 0.024 0.000 0.969 23 R CA -0.741 55.363 56.100 0.007 0.000 0.898 23 R CB 2.304 32.598 30.300 -0.010 0.000 1.183 23 R HN -0.607 7.664 8.270 0.001 0.000 0.456 24 S N 4.328 120.045 115.700 0.028 0.000 2.565 24 S HA 0.108 4.605 4.470 0.045 0.000 0.274 24 S C 0.641 175.277 174.600 0.062 0.000 1.309 24 S CA -0.130 58.096 58.200 0.043 0.000 1.043 24 S CB 0.815 64.036 63.200 0.034 0.000 0.939 24 S HN 0.326 8.649 8.310 0.022 0.000 0.504 25 A N 6.070 128.942 122.820 0.088 0.000 1.972 25 A HA -0.286 4.051 4.320 0.027 0.000 0.219 25 A C 0.208 177.853 177.584 0.100 0.000 1.169 25 A CA 1.817 53.895 52.037 0.067 0.000 0.635 25 A CB -0.421 18.602 19.000 0.038 0.000 0.810 25 A HN 0.449 8.656 8.150 0.096 0.000 0.446 26 A N -5.217 117.753 122.820 0.251 0.000 2.945 26 A HA -0.352 4.193 4.320 0.375 0.000 0.263 26 A C -0.881 176.895 177.584 0.319 0.000 1.293 26 A CA 0.378 52.599 52.037 0.306 0.000 0.944 26 A CB -1.028 18.055 19.000 0.139 0.000 1.093 26 A HN 0.332 8.640 8.150 0.296 0.019 0.786 27 S N -4.631 111.077 115.700 0.014 0.000 2.542 27 S HA 0.288 4.497 4.470 -0.435 0.000 0.276 27 S C -1.653 172.270 174.600 -1.128 0.000 1.148 27 S CA -2.499 55.404 58.200 -0.495 0.000 0.886 27 S CB 0.851 63.896 63.200 -0.257 0.000 1.109 27 S HN -0.680 7.610 8.310 0.074 0.065 0.458 28 P HA -0.143 3.218 4.420 -1.765 0.000 0.215 28 P C 0.804 177.423 177.300 -1.135 0.000 1.157 28 P CA 2.630 64.783 63.100 -1.579 0.000 0.863 28 P CB 0.432 31.363 31.700 -1.281 0.000 0.787 29 E N -2.250 117.528 120.200 -0.704 0.000 2.077 29 E HA -0.397 3.670 4.350 -0.472 0.000 0.193 29 E C 1.571 177.946 176.600 -0.374 0.000 0.989 29 E CA 3.051 59.176 56.400 -0.460 0.000 0.800 29 E CB -1.543 27.986 29.700 -0.285 0.000 0.746 29 E HN -0.042 7.940 8.360 -0.631 0.000 0.452 30 A N -0.226 122.391 122.820 -0.338 0.000 1.978 30 A HA -0.278 3.944 4.320 -0.163 0.000 0.220 30 A C 1.717 179.198 177.584 -0.172 0.000 1.170 30 A CA 2.968 54.879 52.037 -0.210 0.000 0.636 30 A CB -0.475 18.429 19.000 -0.160 0.000 0.810 30 A HN -0.696 7.221 8.150 -0.388 0.000 0.448 31 L N -0.896 120.174 121.223 -0.255 0.000 2.095 31 L HA -0.102 4.244 4.340 0.010 0.000 0.204 31 L C 1.716 178.535 176.870 -0.085 0.000 1.080 31 L CA 2.753 57.522 54.840 -0.119 0.000 0.759 31 L CB -0.444 41.547 42.059 -0.114 0.000 0.914 31 L HN -0.187 7.685 8.230 -0.421 0.106 0.439 32 M N -0.123 119.312 119.600 -0.275 0.000 2.067 32 M HA -0.356 4.150 4.480 0.043 0.000 0.260 32 M C 1.826 178.054 176.300 -0.121 0.000 1.069 32 M CA 3.204 58.404 55.300 -0.166 0.000 1.117 32 M CB -0.808 31.598 32.600 -0.322 0.000 1.334 32 M HN 0.020 7.921 8.290 -0.502 0.088 0.407 33 R N -2.673 117.740 120.500 -0.145 0.000 2.189 33 R HA -0.176 4.110 4.340 -0.091 0.000 0.218 33 R C 2.261 178.595 176.300 0.057 0.000 1.074 33 R CA 2.943 59.000 56.100 -0.071 0.000 0.991 33 R CB -1.473 28.761 30.300 -0.110 0.000 0.883 33 R HN 0.090 8.245 8.270 -0.193 0.000 0.457 34 S N 1.294 117.020 115.700 0.042 0.000 2.387 34 S HA -0.121 4.371 4.470 0.036 0.000 0.226 34 S C 1.851 176.562 174.600 0.185 0.000 1.026 34 S CA 3.421 61.666 58.200 0.075 0.000 0.972 34 S CB -0.036 63.200 63.200 0.060 0.000 0.814 34 S HN -0.616 7.666 8.310 -0.000 0.028 0.477 35 R N 1.634 122.299 120.500 0.275 0.000 2.075 35 R HA -0.341 4.348 4.340 0.580 0.000 0.232 35 R C 1.813 178.254 176.300 0.235 0.000 1.126 35 R CA 3.318 59.627 56.100 0.349 0.000 0.963 35 R CB -0.107 30.331 30.300 0.231 0.000 0.858 35 R HN -0.197 8.113 8.270 0.197 0.078 0.435 36 Y N 0.481 120.747 120.300 -0.058 0.000 2.151 36 Y HA -0.505 3.785 4.550 -0.433 0.000 0.284 36 Y C 0.866 176.683 175.900 -0.138 0.000 1.166 36 Y CA 3.407 61.369 58.100 -0.231 0.000 1.163 36 Y CB -0.318 37.987 38.460 -0.259 0.000 0.974 36 Y HN 0.067 8.429 8.280 0.137 0.000 0.511 37 A N -2.163 120.600 122.820 -0.095 0.000 1.930 37 A HA -0.396 3.750 4.320 -0.290 0.000 0.217 37 A C 1.292 178.825 177.584 -0.086 0.000 1.175 37 A CA 2.550 54.512 52.037 -0.124 0.000 0.627 37 A CB -0.854 18.179 19.000 0.056 0.000 0.815 37 A HN -0.562 7.553 8.150 0.106 0.099 0.443 38 A N -1.502 121.327 122.820 0.015 0.000 1.972 38 A HA -0.374 3.954 4.320 0.013 0.000 0.219 38 A C 1.660 179.250 177.584 0.010 0.000 1.169 38 A CA 2.643 54.710 52.037 0.050 0.000 0.635 38 A CB -0.595 18.530 19.000 0.208 0.000 0.810 38 A HN -0.475 7.625 8.150 0.074 0.095 0.446 39 Y N -1.208 118.976 120.300 -0.194 0.000 2.128 39 Y HA -0.461 4.087 4.550 -0.002 0.000 0.284 39 Y C 2.773 178.578 175.900 -0.159 0.000 1.154 39 Y CA 4.069 62.020 58.100 -0.249 0.000 1.149 39 Y CB -0.381 37.621 38.460 -0.763 0.000 0.976 39 Y HN -0.213 8.051 8.280 0.133 0.096 0.505 40 A N -2.230 120.496 122.820 -0.156 0.000 2.015 40 A HA -0.214 4.253 4.320 0.245 0.000 0.219 40 A C 0.485 178.092 177.584 0.038 0.000 1.163 40 A CA 2.358 54.403 52.037 0.014 0.000 0.646 40 A CB -0.218 18.716 19.000 -0.111 0.000 0.806 40 A HN -0.587 7.265 8.150 -0.365 0.080 0.448 41 L N -4.450 116.774 121.223 0.001 0.000 2.685 41 L HA 0.051 4.390 4.340 -0.000 0.000 0.233 41 L C -0.980 175.899 176.870 0.014 0.000 1.173 41 L CA -0.813 54.028 54.840 0.001 0.000 0.961 41 L CB -0.338 41.715 42.059 -0.010 0.000 1.217 41 L HN -0.602 7.466 8.230 -0.027 0.146 0.478 42 K N -5.486 114.951 120.400 0.061 0.000 2.905 42 K HA -0.445 4.054 4.320 0.177 -0.073 0.256 42 K C -0.194 176.400 176.600 -0.009 0.000 1.008 42 K CA 1.133 57.491 56.287 0.118 0.000 0.752 42 K CB -2.962 29.637 32.500 0.165 0.000 1.216 42 K HN -0.566 7.532 8.250 0.081 0.201 0.479 43 D N 1.456 121.816 120.400 -0.068 0.000 2.713 43 D HA 0.043 4.485 4.640 -0.329 0.000 0.229 43 D C -0.399 175.832 176.300 -0.114 0.000 1.136 43 D CA -1.657 52.246 54.000 -0.161 0.000 1.010 43 D CB -1.603 39.160 40.800 -0.062 0.000 1.084 43 D HN -0.076 8.210 8.370 -0.023 0.070 0.495 44 F N 0.139 120.077 119.950 -0.020 0.000 2.502 44 F HA -0.244 4.178 4.527 -0.175 0.000 0.298 44 F C 0.761 176.605 175.800 0.075 0.000 1.111 44 F CA 0.620 58.587 58.000 -0.056 0.000 1.445 44 F CB -0.923 38.032 39.000 -0.075 0.000 1.081 44 F HN -0.454 7.424 8.300 -0.601 0.061 0.558 45 D N 2.107 122.420 120.400 -0.144 0.000 2.104 45 D HA -0.422 4.324 4.640 0.177 0.000 0.194 45 D C 1.421 177.793 176.300 0.120 0.000 0.994 45 D CA 3.843 57.862 54.000 0.032 0.000 0.830 45 D CB -0.094 40.658 40.800 -0.080 0.000 0.959 45 D HN -0.167 7.813 8.370 -0.574 0.046 0.452 46 Y N 0.300 120.599 120.300 -0.003 0.000 2.165 46 Y HA -0.286 4.504 4.550 0.034 -0.220 0.286 46 Y C 2.055 178.009 175.900 0.089 0.000 1.155 46 Y CA 2.721 60.841 58.100 0.032 0.000 1.164 46 Y CB 0.080 38.543 38.460 0.007 0.000 0.978 46 Y HN -0.520 8.135 8.280 0.154 -0.283 0.513 47 I N -0.668 119.929 120.570 0.045 0.000 2.099 47 I HA -0.460 3.680 4.170 -0.051 0.000 0.239 47 I C 2.608 178.778 176.117 0.089 0.000 1.066 47 I CA 2.525 63.861 61.300 0.060 0.000 1.324 47 I CB -1.548 36.566 38.000 0.191 0.000 1.037 47 I HN -0.784 7.442 8.210 0.177 0.091 0.401 48 V N 0.094 120.130 119.914 0.204 0.000 2.282 48 V HA -0.459 3.711 4.120 0.085 0.000 0.249 48 V C 3.238 179.335 176.094 0.005 0.000 1.057 48 V CA 3.897 66.282 62.300 0.141 0.000 1.032 48 V CB -1.292 30.662 31.823 0.219 0.000 0.645 48 V HN -0.067 8.278 8.190 0.259 0.000 0.447 49 E N -0.872 119.336 120.200 0.013 0.000 2.085 49 E HA -0.291 4.098 4.350 0.064 0.000 0.194 49 E C 1.388 178.011 176.600 0.038 0.000 0.994 49 E CA 2.991 59.406 56.400 0.024 0.000 0.801 49 E CB 0.087 29.799 29.700 0.019 0.000 0.743 49 E HN -0.406 7.971 8.360 0.029 0.000 0.453 50 T N -5.938 108.532 114.554 -0.140 0.000 3.278 50 T HA 0.166 4.376 4.350 -0.233 0.000 0.251 50 T C -0.711 174.042 174.700 0.090 0.000 1.039 50 T CA -0.589 61.409 62.100 -0.170 0.000 0.935 50 T CB -0.391 68.203 68.868 -0.457 0.000 1.034 50 T HN -0.404 7.583 8.240 -0.251 0.102 0.575 51 T N 3.840 118.468 114.554 0.123 0.000 2.929 51 T HA 0.045 4.605 4.350 0.230 -0.073 0.284 51 T C -1.752 173.018 174.700 0.116 0.000 1.014 51 T CA 0.066 62.211 62.100 0.074 0.000 1.051 51 T CB 2.048 70.666 68.868 -0.417 0.000 1.028 51 T HN -0.309 7.760 8.240 0.058 0.206 0.485 52 D N 3.476 123.905 120.400 0.049 0.000 2.571 52 D HA -0.159 4.461 4.640 -0.034 0.000 0.231 52 D C 0.045 176.242 176.300 -0.173 0.000 1.133 52 D CA 0.911 54.873 54.000 -0.064 0.000 0.862 52 D CB 1.796 42.529 40.800 -0.111 0.000 1.179 52 D HN 0.335 8.630 8.370 0.054 0.107 0.474 53 P HA -0.238 4.051 4.420 -0.218 0.000 0.216 53 P C 1.339 178.554 177.300 -0.143 0.000 1.150 53 P CA 2.434 65.401 63.100 -0.222 0.000 0.843 53 P CB 0.326 31.876 31.700 -0.249 0.000 0.787 54 E N -2.309 117.817 120.200 -0.123 0.000 2.046 54 E HA -0.210 4.100 4.350 -0.067 0.000 0.190 54 E C 2.761 179.322 176.600 -0.065 0.000 0.982 54 E CA 2.531 58.883 56.400 -0.080 0.000 0.800 54 E CB -0.301 29.358 29.700 -0.069 0.000 0.756 54 E HN -0.148 8.404 8.360 -0.137 -0.274 0.449 55 R N -2.224 118.221 120.500 -0.092 0.000 2.148 55 R HA -0.112 4.247 4.340 0.031 0.000 0.223 55 R C 2.457 178.650 176.300 -0.179 0.000 1.088 55 R CA 0.978 57.040 56.100 -0.064 0.000 0.985 55 R CB -0.729 29.532 30.300 -0.066 0.000 0.880 55 R HN -0.554 7.712 8.270 -0.118 -0.066 0.451 56 R N -0.224 120.119 120.500 -0.262 0.000 2.120 56 R HA -0.257 3.696 4.340 -0.644 0.000 0.234 56 R C 1.886 178.137 176.300 -0.082 0.000 1.123 56 R CA 3.466 59.384 56.100 -0.304 0.000 0.975 56 R CB -0.323 29.860 30.300 -0.195 0.000 0.866 56 R HN 0.447 8.558 8.270 -0.204 0.037 0.446 57 D N -1.380 119.002 120.400 -0.030 0.000 2.264 57 D HA -0.109 4.542 4.640 0.017 0.000 0.208 57 D C 1.195 177.546 176.300 0.086 0.000 0.966 57 D CA 2.384 56.397 54.000 0.022 0.000 0.864 57 D CB -0.001 40.803 40.800 0.007 0.000 0.933 57 D HN -0.468 7.846 8.370 -0.055 0.022 0.499 58 L N -2.601 118.715 121.223 0.155 0.000 2.509 58 L HA -0.061 4.369 4.340 0.150 0.000 0.222 58 L C 0.048 177.137 176.870 0.366 0.000 1.123 58 L CA 0.142 55.123 54.840 0.236 0.000 0.856 58 L CB 0.575 42.793 42.059 0.266 0.000 0.985 58 L HN -0.648 7.469 8.230 0.121 0.185 0.456 59 F N -1.641 118.345 119.950 0.059 0.000 2.410 59 F HA -0.154 4.437 4.527 0.106 0.000 0.334 59 F C -0.336 175.439 175.800 -0.042 0.000 1.134 59 F CA -0.464 57.570 58.000 0.058 0.000 1.227 59 F CB 1.039 40.093 39.000 0.090 0.000 1.194 59 F HN -0.844 7.553 8.300 0.444 0.169 0.571 60 D N -0.014 120.389 120.400 0.005 0.000 2.857 60 D HA 0.175 4.718 4.640 -0.163 0.000 0.227 60 D C 0.229 176.404 176.300 -0.208 0.000 1.192 60 D CA -1.623 52.301 54.000 -0.127 0.000 0.857 60 D CB 2.941 43.675 40.800 -0.109 0.000 1.645 60 D HN -0.053 8.274 8.370 -0.072 0.000 0.482 61 H N 3.534 122.544 119.070 -0.101 0.000 2.289 61 H HA -0.408 3.960 4.556 -0.313 0.000 0.296 61 H C 2.066 177.025 175.328 -0.615 0.000 1.091 61 H CA 4.181 60.048 56.048 -0.302 0.000 1.274 61 H CB 0.283 30.006 29.762 -0.064 0.000 1.364 61 H HN 0.519 8.616 8.280 -0.305 0.000 0.490 62 D N -1.416 118.839 120.400 -0.243 0.000 2.149 62 D HA -0.184 4.256 4.640 -0.333 0.000 0.201 62 D C 2.326 178.402 176.300 -0.374 0.000 0.972 62 D CA 3.382 57.209 54.000 -0.289 0.000 0.835 62 D CB 0.167 40.866 40.800 -0.168 0.000 0.966 62 D HN -0.348 8.171 8.370 -0.109 -0.214 0.476 63 V N 1.006 120.687 119.914 -0.390 0.000 2.407 63 V HA -0.556 3.223 4.120 -0.569 0.000 0.248 63 V C 1.848 177.453 176.094 -0.815 0.000 1.055 63 V CA 4.013 65.967 62.300 -0.576 0.000 1.049 63 V CB -0.178 31.345 31.823 -0.501 0.000 0.662 63 V HN -0.527 7.728 8.190 -0.306 -0.248 0.455 64 N N -2.042 116.335 118.700 -0.539 0.000 2.166 64 N HA -0.291 4.500 4.740 0.086 0.000 0.186 64 N C 2.067 177.461 175.510 -0.193 0.000 1.019 64 N CA 2.761 55.665 53.050 -0.243 0.000 0.856 64 N CB -0.489 37.892 38.487 -0.176 0.000 0.993 64 N HN 0.089 8.195 8.380 -0.456 0.000 0.426 65 R N 0.220 120.465 120.500 -0.426 0.000 2.090 65 R HA -0.276 4.015 4.340 -0.083 0.000 0.228 65 R C 1.361 177.584 176.300 -0.129 0.000 1.110 65 R CA 2.663 58.620 56.100 -0.238 0.000 0.973 65 R CB -0.055 30.055 30.300 -0.316 0.000 0.869 65 R HN -0.515 7.296 8.270 -0.593 0.104 0.440 66 A N 0.007 122.648 122.820 -0.298 0.000 1.927 66 A HA -0.296 3.898 4.320 -0.209 0.000 0.220 66 A C 1.969 179.447 177.584 -0.176 0.000 1.185 66 A CA 3.205 55.058 52.037 -0.306 0.000 0.639 66 A CB -0.953 17.746 19.000 -0.502 0.000 0.820 66 A HN 0.027 7.789 8.150 -0.422 0.135 0.451 67 W N -3.597 117.712 121.300 0.015 0.000 2.355 67 W HA -0.267 4.365 4.660 -0.046 0.000 0.309 67 W C 1.969 178.486 176.519 -0.004 0.000 1.206 67 W CA 3.268 60.639 57.345 0.043 0.000 1.284 67 W CB -0.820 28.779 29.460 0.232 0.000 1.145 67 W HN -0.691 7.361 8.180 -0.191 0.013 0.502 68 M N -3.287 116.544 119.600 0.386 0.000 2.296 68 M HA 0.005 4.716 4.480 0.075 -0.187 0.265 68 M C 1.674 178.005 176.300 0.052 0.000 1.064 68 M CA 3.063 58.522 55.300 0.265 0.000 1.109 68 M CB -0.265 32.606 32.600 0.450 0.000 1.396 68 M HN -0.732 7.832 8.290 0.458 0.000 0.430 69 E N -3.128 117.093 120.200 0.035 0.000 2.153 69 E HA -0.247 4.107 4.350 0.006 0.000 0.194 69 E C 1.361 177.938 176.600 -0.038 0.000 0.988 69 E CA 2.353 58.748 56.400 -0.009 0.000 0.811 69 E CB -0.251 29.427 29.700 -0.036 0.000 0.746 69 E HN -0.313 7.951 8.360 0.055 0.128 0.466 70 E N -4.862 115.300 120.200 -0.063 0.000 2.465 70 E HA 0.126 4.445 4.350 -0.052 0.000 0.209 70 E C 0.007 176.527 176.600 -0.133 0.000 0.951 70 E CA -0.173 56.181 56.400 -0.075 0.000 0.997 70 E CB 1.791 31.454 29.700 -0.061 0.000 1.025 70 E HN -0.599 7.596 8.360 -0.055 0.132 0.500 71 S N 1.515 117.055 115.700 -0.266 0.000 2.667 71 S HA 0.334 4.764 4.470 -0.278 -0.127 0.304 71 S C -2.005 172.226 174.600 -0.616 0.000 1.135 71 S CA -0.480 57.417 58.200 -0.505 0.000 1.125 71 S CB 1.462 64.035 63.200 -1.045 0.000 0.996 71 S HN -0.146 7.934 8.310 -0.227 0.093 0.474 72 D N 5.755 126.001 120.400 -0.256 0.000 2.338 72 D HA 0.126 4.683 4.640 -0.138 0.000 0.255 72 D C -0.877 175.389 176.300 -0.057 0.000 1.237 72 D CA -0.740 53.179 54.000 -0.135 0.000 0.883 72 D CB 0.989 41.791 40.800 0.003 0.000 1.087 72 D HN 0.251 8.461 8.370 -0.117 0.090 0.485 73 F N 4.527 124.587 119.950 0.184 0.000 2.494 73 F HA -0.188 4.606 4.527 0.444 0.000 0.369 73 F C 0.383 176.327 175.800 0.240 0.000 1.098 73 F CA 1.066 59.223 58.000 0.262 0.000 1.154 73 F CB -0.405 38.619 39.000 0.039 0.000 1.103 73 F HN 0.162 8.497 8.300 0.059 0.000 0.549 74 L N 5.554 127.027 121.223 0.418 0.000 2.187 74 L HA 0.009 4.486 4.340 0.228 0.000 0.197 74 L C 0.038 177.093 176.870 0.309 0.000 1.090 74 L CA 1.393 56.399 54.840 0.277 0.000 0.781 74 L CB 0.802 42.965 42.059 0.172 0.000 0.956 74 L HN 0.544 9.043 8.230 0.450 0.000 0.463 75 E N -2.846 117.535 120.200 0.301 0.000 2.366 75 E HA 0.229 4.723 4.350 0.241 0.000 0.278 75 E C -2.676 173.918 176.600 -0.011 0.000 0.923 75 E CA -1.116 55.391 56.400 0.178 0.000 0.761 75 E CB 3.674 33.421 29.700 0.079 0.000 1.231 75 E HN -0.140 8.399 8.360 0.297 0.000 0.443 76 L N 3.792 124.863 121.223 -0.252 0.000 2.322 76 L HA 0.441 4.510 4.340 -0.452 0.000 0.281 76 L C -1.349 175.385 176.870 -0.227 0.000 1.014 76 L CA -0.838 53.694 54.840 -0.514 0.000 0.815 76 L CB 2.057 43.425 42.059 -1.152 0.000 1.247 76 L HN 0.416 8.574 8.230 -0.119 0.000 0.421 77 R N 7.764 128.181 120.500 -0.139 0.000 2.468 77 R HA 0.334 4.626 4.340 -0.079 0.000 0.302 77 R C -1.847 174.438 176.300 -0.026 0.000 1.041 77 R CA -1.111 54.945 56.100 -0.074 0.000 0.899 77 R CB 2.112 32.375 30.300 -0.061 0.000 1.167 77 R HN 0.701 8.899 8.270 -0.119 0.000 0.483 78 V N 6.959 126.854 119.914 -0.032 0.000 2.686 78 V HA -0.216 3.964 4.120 0.100 0.000 0.295 78 V C -0.278 175.813 176.094 -0.005 0.000 1.055 78 V CA 1.507 63.814 62.300 0.012 0.000 1.050 78 V CB 0.618 32.422 31.823 -0.032 0.000 0.984 78 V HN 0.593 8.746 8.190 -0.061 0.000 0.482 79 L N 6.227 127.459 121.223 0.014 0.000 2.349 79 L HA 0.360 4.673 4.340 -0.044 0.000 0.200 79 L C 0.143 177.008 176.870 -0.007 0.000 1.064 79 L CA 0.719 55.545 54.840 -0.023 0.000 0.821 79 L CB 0.784 42.809 42.059 -0.057 0.000 1.027 79 L HN 0.882 9.049 8.230 0.070 0.105 0.476 80 G N -5.055 103.755 108.800 0.017 0.000 2.677 80 G HA2 0.135 4.090 3.960 -0.008 0.000 0.291 80 G HA3 0.135 4.103 3.960 0.012 0.000 0.291 80 G C -2.745 172.161 174.900 0.009 0.000 1.435 80 G CA 0.114 45.218 45.100 0.008 0.000 0.826 80 G HN -0.464 7.853 8.290 0.045 0.000 0.491 81 S N -0.147 115.542 115.700 -0.018 0.000 2.543 81 S HA 0.672 5.331 4.470 -0.028 -0.207 0.274 81 S C -1.666 172.900 174.600 -0.057 0.000 1.149 81 S CA -0.455 57.715 58.200 -0.050 0.000 0.866 81 S CB 1.877 65.012 63.200 -0.107 0.000 1.111 81 S HN 0.012 8.310 8.310 -0.019 0.000 0.457 82 S N 2.546 118.205 115.700 -0.069 0.000 2.566 82 S HA 0.392 4.835 4.470 -0.044 0.000 0.273 82 S C -2.039 172.528 174.600 -0.055 0.000 1.157 82 S CA -0.182 57.992 58.200 -0.044 0.000 0.938 82 S CB 3.623 66.823 63.200 -0.001 0.000 1.087 82 S HN 0.529 8.787 8.310 -0.086 0.000 0.474 83 E N 5.361 125.544 120.200 -0.028 0.000 2.174 83 E HA 0.031 4.420 4.350 0.065 0.000 0.282 83 E C -0.480 176.203 176.600 0.137 0.000 0.992 83 E CA -0.378 56.065 56.400 0.072 0.000 0.803 83 E CB 0.863 30.636 29.700 0.120 0.000 1.090 83 E HN 0.404 8.748 8.360 -0.027 0.000 0.396 84 K N 8.155 128.677 120.400 0.204 0.000 2.679 84 K HA 0.320 4.706 4.320 0.111 0.000 0.188 84 K C 0.086 176.779 176.600 0.155 0.000 1.055 84 K CA -1.661 54.714 56.287 0.148 0.000 1.006 84 K CB -0.630 31.939 32.500 0.115 0.000 1.317 84 K HN 0.721 9.052 8.250 0.298 0.097 0.584 85 G N 4.901 113.784 108.800 0.138 0.000 5.359 85 G HA2 -0.537 3.465 3.960 0.070 0.000 0.333 85 G HA3 -0.537 3.458 3.960 0.058 0.000 0.333 85 G C 0.023 174.952 174.900 0.049 0.000 1.365 85 G CA 2.193 47.343 45.100 0.083 0.000 1.008 85 G HN 0.454 8.828 8.290 0.141 0.000 0.816 86 S N 1.943 117.663 115.700 0.033 0.000 2.666 86 S HA 0.084 4.410 4.470 -0.240 0.000 0.239 86 S C -1.450 173.155 174.600 0.009 0.000 1.031 86 S CA -0.259 57.892 58.200 -0.082 0.000 1.015 86 S CB 1.841 64.997 63.200 -0.073 0.000 0.981 86 S HN -0.076 8.243 8.310 0.066 0.030 0.547 87 R N 3.393 124.021 120.500 0.212 0.000 2.534 87 R HA 0.667 5.343 4.340 0.352 -0.125 0.301 87 R C -1.664 174.937 176.300 0.501 0.000 0.961 87 R CA -1.646 54.650 56.100 0.327 0.000 0.871 87 R CB 2.951 33.358 30.300 0.177 0.000 1.170 87 R HN -0.227 8.051 8.270 0.199 0.111 0.446 88 G N 3.892 113.027 108.800 0.559 0.000 2.498 88 G HA2 0.869 5.063 3.960 0.117 0.000 0.312 88 G HA3 0.869 4.675 3.960 -0.256 0.000 0.312 88 G C -2.433 172.567 174.900 0.167 0.000 1.230 88 G CA -0.965 44.236 45.100 0.169 0.000 0.968 88 G HN 0.822 9.508 8.290 0.660 0.000 0.481 89 T N 2.851 117.446 114.554 0.068 0.000 3.032 89 T HA 0.588 5.240 4.350 0.230 -0.165 0.312 89 T C -2.157 172.591 174.700 0.081 0.000 1.078 89 T CA 0.135 62.313 62.100 0.129 0.000 1.028 89 T CB 3.667 72.595 68.868 0.099 0.000 1.091 89 T HN 0.374 8.598 8.240 -0.026 0.000 0.457 90 V N 5.095 125.116 119.914 0.178 0.000 2.623 90 V HA 0.560 4.865 4.120 0.075 -0.140 0.304 90 V C -3.226 173.035 176.094 0.279 0.000 1.054 90 V CA -2.555 59.840 62.300 0.159 0.000 0.882 90 V CB 3.594 35.459 31.823 0.070 0.000 1.002 90 V HN 0.787 9.152 8.190 0.292 0.000 0.424 91 E N 9.237 129.545 120.200 0.180 0.000 2.227 91 E HA 0.388 4.910 4.350 0.079 -0.125 0.282 91 E C -1.368 175.347 176.600 0.192 0.000 1.015 91 E CA -1.336 55.146 56.400 0.136 0.000 0.823 91 E CB 1.729 31.484 29.700 0.091 0.000 1.081 91 E HN 0.201 8.522 8.360 0.118 0.110 0.396 92 F N 1.295 121.291 119.950 0.077 0.000 2.745 92 F HA 0.699 5.355 4.527 -0.052 -0.160 0.316 92 F C -2.665 173.146 175.800 0.018 0.000 1.155 92 F CA -2.034 55.965 58.000 -0.002 0.000 0.937 92 F CB 3.537 42.516 39.000 -0.035 0.000 1.361 92 F HN 0.618 8.716 8.300 -0.337 0.000 0.472 93 I N -1.323 119.347 120.570 0.167 0.000 2.468 93 I HA 0.455 4.867 4.170 0.061 -0.206 0.285 93 I C -1.763 174.444 176.117 0.151 0.000 1.039 93 I CA -1.362 59.985 61.300 0.079 0.000 1.074 93 I CB 4.121 42.073 38.000 -0.080 0.000 1.228 93 I HN 0.709 8.935 8.210 0.206 0.108 0.436 94 A N 7.916 130.868 122.820 0.220 0.000 2.253 94 A HA 0.505 4.843 4.320 0.030 0.000 0.316 94 A C -2.062 175.506 177.584 -0.028 0.000 1.327 94 A CA -1.608 50.536 52.037 0.179 0.000 0.917 94 A CB 1.670 20.940 19.000 0.450 0.000 1.162 94 A HN 0.922 9.123 8.150 0.264 0.107 0.535 95 R N 7.616 128.096 120.500 -0.034 0.000 2.202 95 R HA 0.586 4.821 4.340 -0.417 -0.146 0.334 95 R C -1.759 174.551 176.300 0.016 0.000 1.036 95 R CA -1.264 54.738 56.100 -0.162 0.000 0.878 95 R CB 1.380 31.642 30.300 -0.063 0.000 1.067 95 R HN 0.625 8.904 8.270 0.016 0.000 0.457 96 F N 2.920 122.943 119.950 0.122 0.000 2.599 96 F HA 0.801 5.560 4.527 0.089 -0.179 0.311 96 F C -2.584 173.218 175.800 0.004 0.000 1.076 96 F CA -3.136 54.895 58.000 0.051 0.000 0.937 96 F CB 3.415 42.367 39.000 -0.080 0.000 1.282 96 F HN 1.040 8.813 8.300 -0.878 0.000 0.460 97 R N 1.773 122.415 120.500 0.236 0.000 2.220 97 R HA 0.210 4.759 4.340 0.128 -0.133 0.340 97 R C -1.106 175.281 176.300 0.146 0.000 1.076 97 R CA -0.684 55.506 56.100 0.149 0.000 0.920 97 R CB 1.034 31.386 30.300 0.085 0.000 1.062 97 R HN 0.876 9.165 8.270 0.199 0.100 0.469 98 R N 8.722 129.332 120.500 0.184 0.000 2.247 98 R HA 0.706 5.324 4.340 0.047 -0.250 0.329 98 R C -0.437 175.903 176.300 0.067 0.000 1.014 98 R CA -0.573 55.601 56.100 0.123 0.000 0.907 98 R CB 0.548 30.976 30.300 0.214 0.000 1.146 98 R HN -0.031 8.352 8.270 0.188 0.000 0.499 99 G N 5.144 113.963 108.800 0.031 0.000 2.631 99 G HA2 -0.269 3.698 3.960 0.011 0.000 0.504 99 G HA3 -0.269 3.707 3.960 0.026 0.000 0.504 99 G C -1.566 173.347 174.900 0.022 0.000 1.306 99 G CA -0.917 44.196 45.100 0.022 0.000 0.897 99 G HN -0.349 7.950 8.290 0.015 0.000 0.520 100 G N -1.150 107.660 108.800 0.017 0.000 2.985 100 G HA2 0.032 4.002 3.960 0.017 0.000 0.282 100 G HA3 0.032 3.999 3.960 0.012 0.000 0.282 100 G C -0.825 174.086 174.900 0.018 0.000 0.791 100 G CA -0.078 45.032 45.100 0.016 0.000 1.934 100 G HN 0.172 8.470 8.290 0.014 0.000 0.563 101 G N 3.209 112.023 108.800 0.023 0.000 3.532 101 G HA2 -0.168 3.804 3.960 0.020 0.000 0.196 101 G HA3 -0.168 3.802 3.960 0.018 0.000 0.196 101 G C -2.566 172.350 174.900 0.026 0.000 2.074 101 G CA 0.046 45.160 45.100 0.022 0.000 1.323 101 G HN -0.336 7.932 8.290 0.027 0.038 0.439 102 P HA 0.092 4.525 4.420 0.020 0.000 0.271 102 P C -1.343 175.981 177.300 0.042 0.000 1.220 102 P CA -0.206 62.912 63.100 0.030 0.000 0.768 102 P CB 0.448 32.167 31.700 0.031 0.000 0.848 103 E N 2.142 122.355 120.200 0.022 0.000 2.081 103 E HA 0.159 4.660 4.350 0.044 -0.125 0.281 103 E C -1.173 175.402 176.600 -0.042 0.000 0.986 103 E CA -0.527 55.878 56.400 0.009 0.000 0.796 103 E CB 0.544 30.242 29.700 -0.003 0.000 1.085 103 E HN 0.143 8.510 8.360 0.012 0.000 0.398 104 Q N 7.284 127.039 119.800 -0.076 0.000 2.266 104 Q HA 0.292 4.562 4.340 -0.117 0.000 0.261 104 Q C -1.771 173.870 176.000 -0.598 0.000 0.985 104 Q CA -1.157 54.536 55.803 -0.184 0.000 0.873 104 Q CB 3.217 31.980 28.738 0.043 0.000 1.306 104 Q HN 0.816 9.090 8.270 0.007 0.000 0.447 105 S N 4.557 120.004 115.700 -0.421 0.000 2.659 105 S HA 0.542 4.812 4.470 -0.711 -0.226 0.312 105 S C -1.046 173.441 174.600 -0.188 0.000 1.114 105 S CA -1.618 56.331 58.200 -0.418 0.000 1.063 105 S CB 1.407 64.487 63.200 -0.200 0.000 0.996 105 S HN 0.264 8.435 8.310 -0.232 0.000 0.478 106 H N 6.446 125.380 119.070 -0.226 0.000 2.761 106 H HA 0.161 4.761 4.556 0.073 0.000 0.284 106 H C -1.443 173.913 175.328 0.047 0.000 1.105 106 H CA -1.633 54.459 56.048 0.072 0.000 1.352 106 H CB 0.885 30.872 29.762 0.376 0.000 1.423 106 H HN 0.730 8.761 8.280 -0.256 0.096 0.464 107 H N 9.669 128.812 119.070 0.121 0.000 2.594 107 H HA 0.661 5.311 4.556 -0.185 -0.205 0.304 107 H C -1.208 174.051 175.328 -0.114 0.000 1.068 107 H CA -1.876 54.129 56.048 -0.072 0.000 1.308 107 H CB 1.208 30.930 29.762 -0.066 0.000 1.409 107 H HN 0.303 8.735 8.280 0.254 0.000 0.460 108 E N 5.059 125.069 120.200 -0.317 0.000 2.439 108 E HA 0.282 4.397 4.350 -0.391 0.000 0.279 108 E C -3.061 173.215 176.600 -0.540 0.000 1.077 108 E CA -0.862 55.285 56.400 -0.422 0.000 0.849 108 E CB 3.624 33.162 29.700 -0.269 0.000 1.408 108 E HN 0.306 8.344 8.360 -0.536 0.000 0.457 109 R N 0.071 120.429 120.500 -0.237 0.000 2.360 109 R HA 0.632 5.128 4.340 -0.027 -0.172 0.318 109 R C -1.310 175.050 176.300 0.100 0.000 0.950 109 R CA -1.095 54.978 56.100 -0.045 0.000 0.837 109 R CB 2.617 32.914 30.300 -0.005 0.000 1.165 109 R HN 0.372 8.538 8.270 -0.174 0.000 0.458 110 S N 6.935 122.833 115.700 0.329 0.000 2.462 110 S HA 0.559 5.255 4.470 0.182 -0.117 0.294 110 S C -0.980 173.780 174.600 0.266 0.000 1.144 110 S CA -0.894 57.510 58.200 0.340 0.000 1.088 110 S CB 1.859 65.441 63.200 0.636 0.000 1.009 110 S HN 0.691 9.285 8.310 0.472 0.000 0.484 111 Q N 3.970 123.776 119.800 0.011 0.000 2.235 111 Q HA 0.476 5.094 4.340 0.224 -0.143 0.250 111 Q C -0.445 175.478 176.000 -0.128 0.000 0.909 111 Q CA -0.739 55.093 55.803 0.050 0.000 0.910 111 Q CB 1.494 30.226 28.738 -0.011 0.000 1.223 111 Q HN 0.746 8.859 8.270 -0.104 0.095 0.432 112 F N 1.303 121.318 119.950 0.108 0.000 2.551 112 F HA 0.476 5.264 4.527 0.153 -0.169 0.316 112 F C -1.119 174.944 175.800 0.438 0.000 1.089 112 F CA -1.152 56.999 58.000 0.252 0.000 0.915 112 F CB 4.493 43.648 39.000 0.258 0.000 1.186 112 F HN 0.805 9.264 8.300 0.450 0.111 0.456 113 R N 2.104 122.900 120.500 0.493 0.000 2.393 113 R HA 0.555 5.044 4.340 0.249 0.000 0.310 113 R C -1.604 174.765 176.300 0.116 0.000 0.968 113 R CA -1.521 54.739 56.100 0.267 0.000 0.867 113 R CB 3.391 33.749 30.300 0.097 0.000 1.124 113 R HN 1.002 9.521 8.270 0.415 0.000 0.450 114 K N 8.018 128.204 120.400 -0.356 0.000 2.234 114 K HA 0.412 4.391 4.320 -0.836 -0.161 0.277 114 K C -1.345 175.083 176.600 -0.288 0.000 1.038 114 K CA -0.489 55.338 56.287 -0.767 0.000 0.888 114 K CB 1.592 33.278 32.500 -1.357 0.000 1.091 114 K HN 0.330 8.425 8.250 -0.258 0.000 0.467 115 A N 5.884 128.655 122.820 -0.083 0.000 2.353 115 A HA 0.380 4.645 4.320 -0.091 0.000 0.299 115 A C -0.972 176.632 177.584 0.032 0.000 1.089 115 A CA -0.900 51.125 52.037 -0.020 0.000 0.736 115 A CB 2.176 21.128 19.000 -0.079 0.000 1.195 115 A HN 1.056 9.210 8.150 0.007 0.000 0.447 116 R N 1.299 121.778 120.500 -0.034 0.000 3.758 116 R HA -0.410 3.909 4.340 -0.033 0.000 0.299 116 R C -0.110 176.171 176.300 -0.032 0.000 1.182 116 R CA 0.199 56.288 56.100 -0.018 0.000 0.809 116 R CB -2.429 27.882 30.300 0.018 0.000 1.249 116 R HN 0.954 9.186 8.270 -0.063 0.000 0.497 117 G N -7.061 101.680 108.800 -0.097 0.000 2.268 117 G HA2 -0.460 3.405 3.960 -0.158 0.000 0.240 117 G HA3 -0.460 3.461 3.960 -0.064 0.000 0.240 117 G C -1.199 173.604 174.900 -0.162 0.000 1.010 117 G CA 0.253 45.279 45.100 -0.122 0.000 0.618 117 G HN 0.165 8.338 8.290 -0.136 0.036 0.516 118 R N 0.424 120.854 120.500 -0.116 0.000 2.500 118 R HA 0.240 4.522 4.340 -0.096 0.000 0.277 118 R C -1.126 175.000 176.300 -0.291 0.000 1.026 118 R CA -1.331 54.674 56.100 -0.159 0.000 1.058 118 R CB 1.071 31.267 30.300 -0.173 0.000 1.078 118 R HN -0.327 7.744 8.270 -0.032 0.180 0.509 119 W N -0.100 121.073 121.300 -0.212 0.000 2.417 119 W HA 0.212 5.044 4.660 0.079 -0.125 0.317 119 W C -0.155 176.213 176.519 -0.251 0.000 1.121 119 W CA -0.323 56.969 57.345 -0.088 0.000 1.208 119 W CB 1.772 31.209 29.460 -0.037 0.000 1.253 119 W HN 0.088 8.284 8.180 0.026 0.000 0.533 120 Y N 1.029 121.588 120.300 0.431 0.000 2.425 120 Y HA 0.274 5.218 4.550 0.271 -0.231 0.344 120 Y C -0.823 175.286 175.900 0.347 0.000 0.969 120 Y CA -1.789 56.488 58.100 0.294 0.000 1.052 120 Y CB 3.129 41.645 38.460 0.093 0.000 1.215 120 Y HN 0.907 9.573 8.280 0.644 0.000 0.451 121 F N 3.920 123.989 119.950 0.199 0.000 2.502 121 F HA 0.002 3.981 4.527 -0.914 0.000 0.371 121 F C -0.461 175.219 175.800 -0.201 0.000 1.083 121 F CA 0.810 58.638 58.000 -0.286 0.000 1.174 121 F CB 0.682 39.546 39.000 -0.228 0.000 1.096 121 F HN 0.451 9.032 8.300 0.469 0.000 0.545 122 S N 8.699 123.862 115.700 -0.895 0.000 2.371 122 S HA 0.081 4.314 4.470 -0.396 0.000 0.219 122 S C -0.951 173.094 174.600 -0.926 0.000 1.040 122 S CA 2.809 60.626 58.200 -0.638 0.000 0.958 122 S CB 1.504 64.514 63.200 -0.317 0.000 0.860 122 S HN 0.397 8.122 8.310 -0.974 0.000 0.487 123 E N -4.723 114.737 120.200 -1.233 0.000 2.417 123 E HA 0.173 3.993 4.350 -0.883 0.000 0.280 123 E C -2.398 173.949 176.600 -0.422 0.000 1.112 123 E CA -0.495 55.429 56.400 -0.793 0.000 0.863 123 E CB 3.685 33.211 29.700 -0.289 0.000 1.346 123 E HN -0.245 7.378 8.360 -1.228 0.000 0.443 124 G N -1.536 107.277 108.800 0.022 0.000 2.766 124 G HA2 0.440 4.609 3.960 0.086 0.000 0.297 124 G HA3 0.440 4.597 3.960 0.327 0.000 0.297 124 G C -2.292 172.676 174.900 0.114 0.000 1.431 124 G CA 0.043 45.235 45.100 0.154 0.000 1.042 124 G HN 0.044 8.392 8.290 0.096 0.000 0.542 125 E N 1.989 122.221 120.200 0.054 0.000 2.449 125 E HA 0.253 4.777 4.350 0.094 -0.118 0.278 125 E C -1.747 174.847 176.600 -0.011 0.000 1.059 125 E CA -1.674 54.754 56.400 0.047 0.000 0.854 125 E CB 2.810 32.535 29.700 0.041 0.000 1.465 125 E HN 0.064 8.443 8.360 0.032 0.000 0.462 126 A N 0.177 122.991 122.820 -0.010 0.000 2.567 126 A HA -0.079 4.160 4.320 -0.135 0.000 0.240 126 A C 0.551 178.061 177.584 -0.123 0.000 1.053 126 A CA 0.552 52.535 52.037 -0.089 0.000 0.755 126 A CB -0.152 18.806 19.000 -0.070 0.000 0.978 126 A HN 0.176 8.341 8.150 0.025 0.000 0.507 127 V N 2.369 122.152 119.914 -0.219 0.000 2.539 127 V HA -0.176 3.882 4.120 -0.103 0.000 0.300 127 V C -0.887 175.148 176.094 -0.099 0.000 1.019 127 V CA 0.740 62.944 62.300 -0.160 0.000 1.160 127 V CB 0.684 32.382 31.823 -0.207 0.000 0.901 127 V HN 0.270 8.247 8.190 -0.356 0.000 0.481 128 D N 0.000 120.369 120.400 -0.052 0.000 6.856 128 D HA 0.000 4.618 4.640 -0.037 0.000 0.175 128 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 128 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 128 D HN 0.000 8.345 8.370 -0.042 0.000 0.683