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 1rfl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLLREGMKV VIAGRPNAGK SSLLNALAGR EAAIVTDIAG TTRDVLREHI DATA SEQUENCE HIDGMPLHII DTAGLREASD EVERIGIERA WQEIEQADRV LFMVDGTTTD DATA SEQUENCE AVDPAEIWPE FIARLPAKLP ITVVRNKADI TGETLGMSEV NGHALIRLSA DATA SEQUENCE RTGEGVDVLR NHLKQSMGIH RD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.021 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 S N 0.164 115.871 115.700 0.012 0.000 2.317 2 S HA 0.003 4.477 4.470 0.006 0.000 0.144 2 S C -0.069 174.535 174.600 0.008 0.000 1.660 2 S CA 0.307 58.511 58.200 0.008 0.000 1.273 2 S CB 1.225 64.429 63.200 0.007 0.000 1.330 2 S HN 0.168 8.487 8.310 0.015 0.000 0.395 3 L N 1.098 122.325 121.223 0.006 0.000 3.895 3 L HA -0.239 4.104 4.340 0.004 0.000 0.511 3 L C -1.174 175.701 176.870 0.009 0.000 1.222 3 L CA 0.520 55.362 54.840 0.004 0.000 0.739 3 L CB -0.587 41.471 42.059 -0.001 0.000 1.425 3 L HN 0.249 8.483 8.230 0.006 0.000 0.817 4 L N 0.846 122.078 121.223 0.016 0.000 2.588 4 L HA 0.225 4.576 4.340 0.018 0.000 0.256 4 L C -0.761 176.127 176.870 0.032 0.000 1.083 4 L CA 0.344 55.196 54.840 0.020 0.000 0.909 4 L CB 0.239 42.309 42.059 0.017 0.000 1.121 4 L HN -0.332 7.910 8.230 0.019 0.000 0.470 5 R N 1.803 122.327 120.500 0.039 0.000 2.960 5 R HA 0.490 4.865 4.340 0.058 0.000 0.249 5 R C -1.829 174.508 176.300 0.062 0.000 1.192 5 R CA -1.173 54.963 56.100 0.060 0.000 1.035 5 R CB 2.228 32.579 30.300 0.085 0.000 1.234 5 R HN -0.233 8.057 8.270 0.033 0.000 0.493 6 E N -3.444 116.800 120.200 0.074 0.000 2.429 6 E HA 0.482 5.168 4.350 0.090 -0.282 0.277 6 E C -1.703 174.923 176.600 0.044 0.000 1.130 6 E CA -0.589 55.849 56.400 0.065 0.000 0.875 6 E CB 2.978 32.699 29.700 0.036 0.000 1.443 6 E HN 0.047 8.457 8.360 0.082 0.000 0.444 7 G N -2.104 106.706 108.800 0.016 0.000 2.361 7 G HA2 0.068 3.995 3.960 -0.055 0.000 0.305 7 G HA3 0.068 3.993 3.960 -0.058 0.000 0.305 7 G C -2.588 172.270 174.900 -0.070 0.000 1.367 7 G CA 0.132 45.208 45.100 -0.040 0.000 0.951 7 G HN -0.118 8.184 8.290 0.021 0.000 0.615 8 M N -2.129 117.410 119.600 -0.102 0.000 3.493 8 M HA 0.015 4.388 4.480 -0.178 0.000 0.300 8 M C -2.113 174.124 176.300 -0.105 0.000 1.288 8 M CA -0.172 55.055 55.300 -0.120 0.000 0.867 8 M CB 4.199 36.748 32.600 -0.086 0.000 1.735 8 M HN 0.133 8.364 8.290 -0.098 0.000 0.518 9 K N 1.848 122.192 120.400 -0.095 0.000 2.234 9 K HA 0.315 4.597 4.320 -0.063 0.000 0.277 9 K C -0.569 175.995 176.600 -0.061 0.000 1.038 9 K CA -1.786 54.459 56.287 -0.070 0.000 0.888 9 K CB -0.097 32.364 32.500 -0.064 0.000 1.091 9 K HN 0.353 8.545 8.250 -0.097 0.000 0.467 10 V N -0.777 119.105 119.914 -0.053 0.000 2.604 10 V HA 0.355 4.438 4.120 -0.061 0.000 0.305 10 V C -1.882 174.183 176.094 -0.050 0.000 1.043 10 V CA -2.023 60.244 62.300 -0.055 0.000 0.888 10 V CB 1.730 33.517 31.823 -0.060 0.000 0.995 10 V HN -0.166 7.997 8.190 -0.044 0.000 0.429 11 V N 4.329 124.202 119.914 -0.068 0.000 2.628 11 V HA 0.315 4.482 4.120 -0.051 -0.077 0.306 11 V C -1.667 174.367 176.094 -0.099 0.000 1.045 11 V CA -2.304 59.951 62.300 -0.074 0.000 0.905 11 V CB 2.454 34.228 31.823 -0.082 0.000 0.997 11 V HN -0.475 7.667 8.190 -0.080 0.000 0.436 12 I N 6.955 127.477 120.570 -0.080 0.000 2.418 12 I HA 0.315 4.416 4.170 -0.114 0.000 0.287 12 I C -1.373 174.694 176.117 -0.083 0.000 1.008 12 I CA -1.042 60.208 61.300 -0.083 0.000 1.104 12 I CB 1.332 39.307 38.000 -0.042 0.000 1.264 12 I HN 0.255 8.430 8.210 -0.057 0.000 0.438 13 A N 7.090 129.838 122.820 -0.119 0.000 2.533 13 A HA 0.376 4.676 4.320 -0.033 0.000 0.293 13 A C -2.241 175.334 177.584 -0.015 0.000 1.228 13 A CA -0.447 51.547 52.037 -0.072 0.000 0.689 13 A CB 2.733 21.677 19.000 -0.095 0.000 1.303 13 A HN -0.217 7.829 8.150 -0.174 0.000 0.444 14 G N -3.179 105.660 108.800 0.066 0.000 2.491 14 G HA2 -0.080 4.028 3.960 0.247 0.000 0.232 14 G HA3 -0.080 4.120 3.960 0.126 -0.164 0.232 14 G C -1.449 173.504 174.900 0.088 0.000 1.609 14 G CA -0.306 44.876 45.100 0.137 0.000 0.880 14 G HN 0.073 8.401 8.290 0.063 0.000 0.515 15 R N -2.960 117.587 120.500 0.079 0.000 1.430 15 R HA -0.322 4.045 4.340 0.045 0.000 0.469 15 R C -2.848 173.471 176.300 0.031 0.000 1.339 15 R CA 0.280 56.409 56.100 0.048 0.000 1.404 15 R CB -0.258 30.065 30.300 0.040 0.000 3.597 15 R HN -0.274 8.053 8.270 0.095 0.000 0.523 16 P HA -0.040 4.387 4.420 0.012 0.000 0.275 16 P C -0.942 176.363 177.300 0.010 0.000 1.276 16 P CA 0.000 63.108 63.100 0.013 0.000 0.782 16 P CB -0.204 31.501 31.700 0.009 0.000 0.851 17 N N 4.130 122.835 118.700 0.008 0.000 2.520 17 N HA -0.360 4.382 4.740 0.004 0.000 0.277 17 N C -2.011 173.505 175.510 0.010 0.000 1.292 17 N CA 0.566 53.620 53.050 0.006 0.000 0.634 17 N CB -0.178 38.311 38.487 0.003 0.000 0.903 17 N HN 0.405 8.790 8.380 0.008 0.000 0.537 18 A N 1.714 124.542 122.820 0.013 0.000 2.898 18 A HA 0.136 4.464 4.320 0.014 0.000 0.192 18 A C -1.157 176.439 177.584 0.020 0.000 1.090 18 A CA 0.047 52.094 52.037 0.018 0.000 1.273 18 A CB 0.171 19.187 19.000 0.026 0.000 1.224 18 A HN 0.207 8.364 8.150 0.012 0.000 0.561 19 G N -1.613 107.195 108.800 0.013 0.000 2.370 19 G HA2 -0.161 3.803 3.960 0.007 0.000 0.268 19 G HA3 -0.161 3.808 3.960 0.015 0.000 0.268 19 G C -1.077 173.830 174.900 0.012 0.000 1.122 19 G CA 0.017 45.124 45.100 0.012 0.000 0.963 19 G HN -0.280 8.015 8.290 0.009 0.000 0.500 20 K N -1.112 119.291 120.400 0.006 0.000 2.214 20 K HA 0.044 4.367 4.320 0.005 0.000 0.210 20 K C 0.957 177.553 176.600 -0.007 0.000 1.036 20 K CA 1.515 57.803 56.287 0.002 0.000 0.958 20 K CB 0.732 33.232 32.500 0.001 0.000 0.973 20 K HN -0.158 8.094 8.250 0.003 0.000 0.466 21 S N 0.342 116.034 115.700 -0.014 0.000 2.343 21 S HA -0.264 4.185 4.470 -0.035 0.000 0.219 21 S C 1.576 176.162 174.600 -0.023 0.000 1.033 21 S CA 4.147 62.331 58.200 -0.027 0.000 1.014 21 S CB -0.922 62.258 63.200 -0.033 0.000 0.915 21 S HN 0.125 8.428 8.310 -0.012 0.000 0.435 22 S N 0.942 116.633 115.700 -0.014 0.000 2.413 22 S HA -0.196 4.266 4.470 -0.013 0.000 0.237 22 S C 2.014 176.612 174.600 -0.003 0.000 1.044 22 S CA 2.637 60.831 58.200 -0.009 0.000 1.024 22 S CB -0.471 62.727 63.200 -0.004 0.000 0.829 22 S HN -0.008 8.295 8.310 -0.012 0.000 0.475 23 L N 0.513 121.737 121.223 0.001 0.000 1.973 23 L HA -0.232 4.115 4.340 0.012 0.000 0.208 23 L C 1.180 178.058 176.870 0.014 0.000 1.073 23 L CA 3.299 58.145 54.840 0.010 0.000 0.746 23 L CB -0.214 41.852 42.059 0.012 0.000 0.891 23 L HN -0.385 7.728 8.230 -0.000 0.117 0.433 24 L N -1.513 119.715 121.223 0.008 0.000 2.034 24 L HA -0.536 3.829 4.340 0.042 0.000 0.217 24 L C 1.183 178.064 176.870 0.019 0.000 1.077 24 L CA 3.507 58.358 54.840 0.018 0.000 0.769 24 L CB -1.167 40.888 42.059 -0.006 0.000 0.890 24 L HN -0.199 8.031 8.230 0.000 0.000 0.435 25 N N 0.034 118.729 118.700 -0.008 0.000 2.005 25 N HA -0.546 4.181 4.740 -0.021 0.000 0.199 25 N C 1.095 176.613 175.510 0.015 0.000 1.054 25 N CA 3.363 56.408 53.050 -0.008 0.000 0.864 25 N CB -0.114 38.363 38.487 -0.016 0.000 1.063 25 N HN 0.156 8.531 8.380 -0.019 -0.007 0.428 26 A N -3.008 119.822 122.820 0.017 0.000 2.032 26 A HA -0.207 4.124 4.320 0.018 0.000 0.221 26 A C 1.586 179.197 177.584 0.045 0.000 1.165 26 A CA 2.207 54.259 52.037 0.024 0.000 0.645 26 A CB -0.186 18.826 19.000 0.020 0.000 0.807 26 A HN -0.350 7.807 8.150 0.011 0.000 0.453 27 L N -0.776 120.486 121.223 0.064 0.000 1.961 27 L HA -0.244 4.179 4.340 0.137 0.000 0.209 27 L C -0.388 176.547 176.870 0.108 0.000 1.075 27 L CA 1.851 56.769 54.840 0.129 0.000 0.749 27 L CB 0.480 42.634 42.059 0.158 0.000 0.890 27 L HN -0.425 7.659 8.230 0.052 0.177 0.433 28 A N -2.848 120.009 122.820 0.062 0.000 2.537 28 A HA -0.149 4.064 4.320 -0.178 0.000 0.260 28 A C 1.041 178.602 177.584 -0.038 0.000 1.082 28 A CA 0.847 52.867 52.037 -0.029 0.000 0.765 28 A CB 0.035 19.076 19.000 0.068 0.000 1.019 28 A HN -0.357 7.840 8.150 0.079 0.000 0.507 29 G N 0.017 108.757 108.800 -0.100 0.000 2.517 29 G HA2 -0.286 3.658 3.960 -0.026 0.000 0.222 29 G HA3 -0.286 3.632 3.960 -0.071 0.000 0.222 29 G C -0.388 174.496 174.900 -0.025 0.000 1.109 29 G CA 0.507 45.575 45.100 -0.054 0.000 0.746 29 G HN 0.377 8.538 8.290 -0.215 0.000 0.576 30 R N -1.459 119.029 120.500 -0.020 0.000 2.758 30 R HA -0.227 4.110 4.340 -0.005 0.000 0.263 30 R C -0.521 175.784 176.300 0.009 0.000 1.010 30 R CA 0.722 56.824 56.100 0.003 0.000 1.114 30 R CB 0.613 30.933 30.300 0.032 0.000 0.985 30 R HN -0.196 8.022 8.270 -0.032 0.033 0.439 31 E N 1.976 122.182 120.200 0.009 0.000 2.057 31 E HA -0.063 4.290 4.350 0.006 0.000 0.191 31 E C 0.361 176.967 176.600 0.010 0.000 0.959 31 E CA 0.806 57.211 56.400 0.008 0.000 0.828 31 E CB 0.127 29.829 29.700 0.005 0.000 0.800 31 E HN 0.211 8.576 8.360 0.008 0.000 0.460 32 A N 0.853 123.681 122.820 0.013 0.000 2.504 32 A HA -0.185 4.140 4.320 0.009 0.000 0.280 32 A C -0.678 176.914 177.584 0.013 0.000 1.125 32 A CA 0.560 52.605 52.037 0.014 0.000 0.873 32 A CB -0.685 18.326 19.000 0.019 0.000 0.997 32 A HN -0.189 7.969 8.150 0.013 0.000 0.542 33 A N 4.302 127.124 122.820 0.003 0.000 2.376 33 A HA 0.097 4.410 4.320 -0.012 0.000 0.298 33 A C -0.928 176.647 177.584 -0.015 0.000 1.271 33 A CA -0.117 51.915 52.037 -0.009 0.000 0.926 33 A CB 0.181 19.175 19.000 -0.010 0.000 1.141 33 A HN 0.016 8.167 8.150 0.002 0.000 0.539 34 I N 4.056 124.609 120.570 -0.028 0.000 2.441 34 I HA 0.208 4.367 4.170 -0.019 0.000 0.295 34 I C -1.445 174.635 176.117 -0.061 0.000 0.994 34 I CA 0.002 61.284 61.300 -0.030 0.000 1.144 34 I CB 2.234 40.229 38.000 -0.008 0.000 1.314 34 I HN -0.000 8.187 8.210 -0.038 0.000 0.445 35 V N 5.927 125.815 119.914 -0.043 0.000 2.841 35 V HA 0.351 4.427 4.120 -0.073 0.000 0.310 35 V C -1.298 174.778 176.094 -0.031 0.000 1.090 35 V CA -0.294 61.977 62.300 -0.048 0.000 0.930 35 V CB 2.101 33.901 31.823 -0.039 0.000 1.014 35 V HN 0.142 8.316 8.190 -0.027 0.000 0.425 36 T N 4.603 119.138 114.554 -0.031 0.000 2.762 36 T HA 0.242 4.584 4.350 -0.012 0.000 0.272 36 T C -0.921 173.771 174.700 -0.013 0.000 0.982 36 T CA -1.219 60.871 62.100 -0.017 0.000 1.013 36 T CB 1.486 70.347 68.868 -0.011 0.000 1.309 36 T HN -0.165 8.050 8.240 -0.042 0.000 0.572 37 D N 1.328 121.724 120.400 -0.007 0.000 2.168 37 D HA 0.184 4.820 4.640 -0.007 0.000 0.246 37 D C 0.542 176.841 176.300 -0.003 0.000 1.050 37 D CA -0.687 53.311 54.000 -0.005 0.000 0.857 37 D CB 1.794 42.593 40.800 -0.002 0.000 1.169 37 D HN -0.016 8.351 8.370 -0.004 0.000 0.453 38 I N 1.259 121.828 120.570 -0.002 0.000 2.182 38 I HA -0.428 3.741 4.170 -0.001 0.000 0.248 38 I C -0.382 175.737 176.117 0.003 0.000 1.073 38 I CA 1.543 62.843 61.300 0.000 0.000 1.335 38 I CB -0.913 37.088 38.000 0.001 0.000 1.031 38 I HN 0.246 8.454 8.210 -0.003 0.000 0.420 39 A N -0.103 122.718 122.820 0.003 0.000 2.714 39 A HA -0.229 4.093 4.320 0.004 0.000 0.305 39 A C -0.478 177.109 177.584 0.006 0.000 1.520 39 A CA 0.642 52.681 52.037 0.004 0.000 0.879 39 A CB -1.392 17.610 19.000 0.005 0.000 0.976 39 A HN 0.140 8.289 8.150 0.002 0.002 0.487 40 G N -4.219 104.584 108.800 0.006 0.000 3.421 40 G HA2 -0.140 3.824 3.960 0.007 0.000 0.686 40 G HA3 -0.140 3.824 3.960 0.007 0.000 0.686 40 G C -1.471 173.433 174.900 0.008 0.000 1.056 40 G CA -0.686 44.418 45.100 0.007 0.000 0.891 40 G HN -0.461 7.804 8.290 0.005 0.028 0.514 41 T N 0.228 114.787 114.554 0.008 0.000 2.822 41 T HA -0.141 4.214 4.350 0.008 0.000 0.288 41 T C 0.856 175.562 174.700 0.011 0.000 0.991 41 T CA 0.152 62.258 62.100 0.009 0.000 1.176 41 T CB 0.289 69.162 68.868 0.009 0.000 0.951 41 T HN 0.011 8.256 8.240 0.008 0.000 0.526 42 T N 3.355 117.916 114.554 0.012 0.000 2.937 42 T HA -0.071 4.287 4.350 0.014 0.000 0.316 42 T C 1.552 176.261 174.700 0.014 0.000 1.079 42 T CA -0.223 61.886 62.100 0.015 0.000 1.131 42 T CB 1.414 70.293 68.868 0.019 0.000 1.000 42 T HN 0.011 8.259 8.240 0.013 0.000 0.549 43 R N 1.991 122.500 120.500 0.015 0.000 2.096 43 R HA -0.354 3.994 4.340 0.013 0.000 0.235 43 R C 1.270 177.579 176.300 0.015 0.000 1.127 43 R CA 3.808 59.917 56.100 0.014 0.000 0.968 43 R CB -0.275 30.034 30.300 0.014 0.000 0.861 43 R HN 0.605 8.883 8.270 0.015 0.000 0.440 44 D N -5.369 115.041 120.400 0.018 0.000 2.363 44 D HA -0.168 4.483 4.640 0.018 0.000 0.226 44 D C 0.426 176.736 176.300 0.016 0.000 1.020 44 D CA 0.267 54.279 54.000 0.019 0.000 0.892 44 D CB -0.662 40.151 40.800 0.023 0.000 0.900 44 D HN 0.019 8.396 8.370 0.019 0.004 0.531 45 V N -1.040 118.883 119.914 0.015 0.000 5.043 45 V HA -0.466 3.713 4.120 0.011 -0.052 0.267 45 V C -1.789 174.313 176.094 0.013 0.000 0.597 45 V CA 1.169 63.476 62.300 0.011 0.000 0.703 45 V CB -1.396 30.431 31.823 0.007 0.000 0.558 45 V HN -0.023 8.019 8.190 0.015 0.157 1.038 46 L N 0.462 121.698 121.223 0.021 0.000 2.581 46 L HA 0.332 4.687 4.340 0.024 0.000 0.241 46 L C -1.891 175.005 176.870 0.043 0.000 1.265 46 L CA -1.150 53.708 54.840 0.030 0.000 0.954 46 L CB -0.629 41.450 42.059 0.034 0.000 1.269 46 L HN -0.137 8.423 8.230 0.023 -0.316 0.475 47 R N 1.725 122.245 120.500 0.032 0.000 2.507 47 R HA 0.125 4.495 4.340 0.050 0.000 0.298 47 R C -0.062 176.249 176.300 0.018 0.000 0.999 47 R CA -0.323 55.795 56.100 0.030 0.000 1.082 47 R CB 0.217 30.523 30.300 0.010 0.000 1.246 47 R HN -0.480 7.802 8.270 0.020 0.000 0.553 48 E N -1.917 118.307 120.200 0.040 0.000 2.651 48 E HA 0.092 4.437 4.350 -0.009 0.000 0.213 48 E C -0.527 176.152 176.600 0.131 0.000 1.028 48 E CA -1.335 55.088 56.400 0.038 0.000 1.183 48 E CB -1.453 28.262 29.700 0.025 0.000 1.188 48 E HN -0.212 8.111 8.360 0.049 0.067 0.444 49 H N -3.293 115.786 119.070 0.016 0.000 1.848 49 H HA -0.356 4.209 4.556 0.015 0.000 0.165 49 H C -1.138 174.206 175.328 0.027 0.000 1.506 49 H CA 0.484 56.543 56.048 0.018 0.000 1.728 49 H CB 0.426 30.196 29.762 0.012 0.000 2.014 49 H HN -0.091 8.237 8.280 0.198 0.071 0.908 50 I N -5.301 115.322 120.570 0.089 0.000 2.464 50 I HA 0.304 4.517 4.170 0.072 0.000 0.277 50 I C -1.664 174.484 176.117 0.052 0.000 1.040 50 I CA -1.111 60.219 61.300 0.049 0.000 1.153 50 I CB 0.459 38.465 38.000 0.010 0.000 1.274 50 I HN -0.051 8.144 8.210 -0.025 0.000 0.469 51 H N 8.781 127.848 119.070 -0.005 0.000 2.975 51 H HA -0.091 4.465 4.556 0.000 0.000 0.303 51 H C -1.159 174.135 175.328 -0.057 0.000 1.023 51 H CA 0.635 56.674 56.048 -0.014 0.000 1.473 51 H CB 0.587 30.347 29.762 -0.002 0.000 1.498 51 H HN 0.265 8.664 8.280 0.197 0.000 0.549 52 I N 7.151 127.734 120.570 0.021 0.000 2.586 52 I HA 0.212 4.431 4.170 0.082 0.000 0.281 52 I C -2.084 174.021 176.117 -0.020 0.000 1.145 52 I CA -0.043 61.266 61.300 0.014 0.000 1.073 52 I CB 1.810 39.757 38.000 -0.088 0.000 1.238 52 I HN -0.037 8.062 8.210 -0.186 0.000 0.461 53 D N 7.301 127.734 120.400 0.054 0.000 2.183 53 D HA -0.070 4.549 4.640 -0.035 0.000 0.205 53 D C 1.444 177.758 176.300 0.023 0.000 0.962 53 D CA 1.388 55.403 54.000 0.025 0.000 0.849 53 D CB 0.249 41.103 40.800 0.090 0.000 0.978 53 D HN 0.458 8.920 8.370 0.154 0.000 0.488 54 G N 0.240 109.058 108.800 0.031 0.000 2.981 54 G HA2 -0.281 3.700 3.960 0.035 0.000 0.199 54 G HA3 -0.281 3.702 3.960 0.039 0.000 0.199 54 G C -0.188 174.735 174.900 0.039 0.000 1.434 54 G CA 1.064 46.185 45.100 0.035 0.000 0.800 54 G HN -0.027 8.283 8.290 0.033 0.000 0.702 55 M N 0.025 119.663 119.600 0.063 0.000 2.478 55 M HA 0.239 4.747 4.480 0.047 0.000 0.327 55 M C -1.490 174.849 176.300 0.066 0.000 1.187 55 M CA -2.419 52.923 55.300 0.071 0.000 1.022 55 M CB 0.575 33.239 32.600 0.107 0.000 1.629 55 M HN -0.503 7.836 8.290 0.082 0.000 0.461 56 P HA 0.056 4.483 4.420 0.012 0.000 0.216 56 P C -0.445 176.882 177.300 0.044 0.000 1.156 56 P CA 1.293 64.408 63.100 0.025 0.000 0.855 56 P CB 0.684 32.389 31.700 0.008 0.000 0.786 57 L N 0.294 121.545 121.223 0.047 0.000 2.415 57 L HA -0.081 4.277 4.340 0.029 0.000 0.269 57 L C -0.996 175.921 176.870 0.078 0.000 1.244 57 L CA -0.218 54.645 54.840 0.039 0.000 1.113 57 L CB -0.295 41.770 42.059 0.010 0.000 1.352 57 L HN -0.159 8.094 8.230 0.038 0.000 0.433 58 H N 5.589 124.655 119.070 -0.006 0.000 3.149 58 H HA 0.173 4.735 4.556 0.009 0.000 0.334 58 H C -1.738 173.589 175.328 -0.001 0.000 1.000 58 H CA -0.649 55.401 56.048 0.004 0.000 1.415 58 H CB 3.802 33.572 29.762 0.013 0.000 1.819 58 H HN -0.195 8.142 8.280 0.123 0.016 0.486 59 I N 3.907 124.611 120.570 0.224 0.000 2.331 59 I HA 0.314 4.555 4.170 0.119 0.000 0.292 59 I C -2.156 174.097 176.117 0.226 0.000 0.998 59 I CA -0.301 61.094 61.300 0.159 0.000 1.267 59 I CB 0.904 38.941 38.000 0.061 0.000 1.386 59 I HN -0.006 8.237 8.210 0.055 0.000 0.476 60 I N 5.011 125.666 120.570 0.142 0.000 2.957 60 I HA 0.260 4.513 4.170 0.138 0.000 0.310 60 I C -1.808 174.345 176.117 0.058 0.000 1.063 60 I CA -1.221 60.140 61.300 0.102 0.000 1.033 60 I CB 3.795 41.820 38.000 0.042 0.000 1.230 60 I HN -0.032 8.233 8.210 0.093 0.000 0.447 61 D N 0.940 121.365 120.400 0.042 0.000 2.764 61 D HA 0.197 4.856 4.640 0.033 0.000 0.227 61 D C -1.794 174.514 176.300 0.014 0.000 1.347 61 D CA -1.042 52.976 54.000 0.031 0.000 0.953 61 D CB 1.191 42.012 40.800 0.035 0.000 1.476 61 D HN -0.020 8.372 8.370 0.037 0.000 0.585 62 T N 4.490 119.050 114.554 0.009 0.000 2.853 62 T HA 0.212 4.555 4.350 -0.013 0.000 0.317 62 T C -1.366 173.334 174.700 0.000 0.000 1.059 62 T CA -0.404 61.694 62.100 -0.004 0.000 0.954 62 T CB 0.581 69.444 68.868 -0.010 0.000 0.994 62 T HN 0.043 8.293 8.240 0.017 0.000 0.479 63 A N 5.197 128.017 122.820 -0.000 0.000 2.712 63 A HA 0.149 4.655 4.320 0.007 -0.181 0.211 63 A C 0.303 177.886 177.584 -0.002 0.000 1.877 63 A CA 0.092 52.131 52.037 0.004 0.000 0.686 63 A CB 1.050 20.055 19.000 0.010 0.000 1.308 63 A HN 0.207 8.355 8.150 -0.003 0.000 0.498 64 G N -3.489 105.309 108.800 -0.002 0.000 2.138 64 G HA2 -0.299 3.657 3.960 -0.008 0.000 0.193 64 G HA3 -0.299 3.657 3.960 -0.008 0.000 0.193 64 G C -1.151 173.750 174.900 0.002 0.000 0.998 64 G CA -0.121 44.976 45.100 -0.005 0.000 0.668 64 G HN 0.069 8.359 8.290 0.000 0.000 0.516 65 L N -3.266 117.961 121.223 0.006 0.000 2.568 65 L HA 0.387 4.732 4.340 0.009 0.000 0.257 65 L C -0.505 176.373 176.870 0.012 0.000 1.024 65 L CA -1.736 53.110 54.840 0.010 0.000 0.854 65 L CB 2.839 44.905 42.059 0.011 0.000 1.460 65 L HN -0.760 7.474 8.230 0.007 0.000 0.409 66 R N 2.214 122.722 120.500 0.013 0.000 2.082 66 R HA -0.367 3.983 4.340 0.017 0.000 0.228 66 R C 1.280 177.590 176.300 0.017 0.000 1.140 66 R CA 4.305 60.415 56.100 0.016 0.000 0.920 66 R CB -0.082 30.226 30.300 0.014 0.000 0.828 66 R HN 0.553 8.830 8.270 0.012 0.000 0.430 67 E N -1.853 118.356 120.200 0.015 0.000 2.204 67 E HA -0.261 4.099 4.350 0.015 0.000 0.195 67 E C 1.756 178.366 176.600 0.016 0.000 0.990 67 E CA 2.686 59.095 56.400 0.015 0.000 0.821 67 E CB -1.163 28.545 29.700 0.013 0.000 0.750 67 E HN 0.387 8.755 8.360 0.014 0.000 0.477 68 A N 0.504 123.333 122.820 0.016 0.000 1.840 68 A HA -0.097 4.370 4.320 0.016 -0.137 0.214 68 A C 2.327 179.923 177.584 0.019 0.000 1.198 68 A CA 2.551 54.598 52.037 0.016 0.000 0.608 68 A CB -0.427 18.581 19.000 0.013 0.000 0.839 68 A HN -0.038 7.995 8.150 0.015 0.126 0.443 69 S N -0.940 114.772 115.700 0.020 0.000 2.387 69 S HA -0.410 4.075 4.470 0.025 0.000 0.230 69 S C 2.152 176.773 174.600 0.034 0.000 1.035 69 S CA 4.329 62.545 58.200 0.026 0.000 1.014 69 S CB -0.628 62.588 63.200 0.027 0.000 0.836 69 S HN 0.385 8.583 8.310 0.018 0.122 0.466 70 D N 1.629 122.047 120.400 0.031 0.000 2.117 70 D HA -0.178 4.486 4.640 0.041 0.000 0.198 70 D C 1.579 177.896 176.300 0.028 0.000 0.982 70 D CA 2.897 56.916 54.000 0.032 0.000 0.828 70 D CB 0.095 40.909 40.800 0.024 0.000 0.967 70 D HN -0.190 8.189 8.370 0.026 0.007 0.464 71 E N -1.219 118.995 120.200 0.023 0.000 2.208 71 E HA -0.133 4.228 4.350 0.019 0.000 0.193 71 E C 2.382 178.998 176.600 0.026 0.000 0.988 71 E CA 2.095 58.508 56.400 0.021 0.000 0.828 71 E CB -0.047 29.664 29.700 0.018 0.000 0.763 71 E HN -0.400 7.783 8.360 0.022 0.189 0.478 72 V N -0.097 119.835 119.914 0.029 0.000 2.307 72 V HA -0.311 3.828 4.120 0.031 0.000 0.245 72 V C 1.886 178.005 176.094 0.041 0.000 1.045 72 V CA 3.905 66.225 62.300 0.033 0.000 1.024 72 V CB -0.150 31.692 31.823 0.032 0.000 0.651 72 V HN 0.399 8.376 8.190 0.029 0.230 0.449 73 E N -2.112 118.117 120.200 0.048 0.000 2.594 73 E HA -0.041 4.348 4.350 0.064 0.000 0.300 73 E C -1.204 175.425 176.600 0.049 0.000 1.568 73 E CA 0.648 57.085 56.400 0.061 0.000 1.811 73 E CB -2.419 27.333 29.700 0.085 0.000 1.458 73 E HN -0.427 7.962 8.360 0.047 0.000 0.470 74 R N -1.329 119.194 120.500 0.037 0.000 2.760 74 R HA 0.085 4.590 4.340 0.027 -0.149 0.065 74 R C 1.282 177.596 176.300 0.023 0.000 0.816 74 R CA 1.555 57.670 56.100 0.027 0.000 2.689 74 R CB 2.203 32.514 30.300 0.019 0.000 1.401 74 R HN 0.189 8.394 8.270 0.037 0.087 0.503 75 I N 1.142 121.726 120.570 0.025 0.000 2.315 75 I HA -0.154 4.027 4.170 0.019 0.000 0.248 75 I C 1.187 177.319 176.117 0.024 0.000 1.117 75 I CA 1.813 63.127 61.300 0.022 0.000 1.404 75 I CB 0.003 38.017 38.000 0.023 0.000 1.071 75 I HN -0.131 8.095 8.210 0.027 0.000 0.419 76 G N -0.244 108.574 108.800 0.029 0.000 3.562 76 G HA2 -0.038 3.937 3.960 0.026 0.000 0.279 76 G HA3 -0.038 3.943 3.960 0.035 0.000 0.279 76 G C -1.074 173.843 174.900 0.029 0.000 1.314 76 G CA -0.863 44.255 45.100 0.030 0.000 1.189 76 G HN -0.730 7.580 8.290 0.033 0.000 0.562 77 I N -2.250 118.335 120.570 0.025 0.000 6.394 77 I HA -0.469 3.714 4.170 0.021 0.000 0.126 77 I C -1.558 174.579 176.117 0.034 0.000 1.475 77 I CA 1.070 62.385 61.300 0.024 0.000 2.490 77 I CB -0.809 37.202 38.000 0.017 0.000 2.800 77 I HN -0.859 7.267 8.210 0.022 0.097 0.287 78 E N 4.832 125.057 120.200 0.042 0.000 2.381 78 E HA 0.174 4.565 4.350 0.068 0.000 0.286 78 E C -1.296 175.347 176.600 0.071 0.000 0.960 78 E CA -1.144 55.296 56.400 0.065 0.000 0.793 78 E CB 3.296 33.040 29.700 0.075 0.000 1.225 78 E HN -0.126 8.256 8.360 0.036 0.000 0.420 79 R N 2.277 122.835 120.500 0.095 0.000 2.758 79 R HA -0.168 4.177 4.340 0.009 0.000 0.263 79 R C 0.094 176.441 176.300 0.078 0.000 1.010 79 R CA 0.695 56.832 56.100 0.062 0.000 1.114 79 R CB 0.382 30.729 30.300 0.078 0.000 0.985 79 R HN 0.277 8.619 8.270 0.121 0.000 0.439 80 A N 4.007 126.822 122.820 -0.008 0.000 3.046 80 A HA -0.060 4.414 4.320 0.050 -0.123 0.259 80 A C -1.048 176.558 177.584 0.037 0.000 1.843 80 A CA -0.070 51.972 52.037 0.008 0.000 1.451 80 A CB -1.217 17.761 19.000 -0.037 0.000 1.025 80 A HN 0.681 8.790 8.150 -0.068 0.000 0.625 81 W N -0.350 120.955 121.300 0.009 0.000 2.879 81 W HA 0.266 4.930 4.660 0.007 0.000 0.491 81 W C -0.859 175.667 176.519 0.012 0.000 1.615 81 W CA -1.281 56.070 57.345 0.009 0.000 1.532 81 W CB 1.726 31.191 29.460 0.009 0.000 2.340 81 W HN 0.230 8.518 8.180 0.276 0.058 0.706 82 Q N 1.372 121.378 119.800 0.343 0.000 2.331 82 Q HA 0.111 4.535 4.340 0.140 0.000 0.267 82 Q C -1.054 174.980 176.000 0.057 0.000 1.006 82 Q CA -0.253 55.639 55.803 0.147 0.000 0.818 82 Q CB 1.521 30.330 28.738 0.119 0.000 1.276 82 Q HN -0.070 8.409 8.270 0.349 0.000 0.450 83 E N 3.171 123.408 120.200 0.063 0.000 2.619 83 E HA 0.140 4.515 4.350 0.042 0.000 0.320 83 E C -2.553 174.090 176.600 0.071 0.000 1.085 83 E CA 0.438 56.871 56.400 0.055 0.000 0.638 83 E CB 0.065 29.788 29.700 0.039 0.000 1.315 83 E HN 0.270 8.674 8.360 0.073 0.000 0.407 84 I N -1.328 119.274 120.570 0.054 0.000 2.744 84 I HA 0.181 4.355 4.170 0.007 0.000 0.285 84 I C -1.708 174.409 176.117 -0.000 0.000 1.530 84 I CA 0.455 61.767 61.300 0.021 0.000 1.064 84 I CB 2.073 40.086 38.000 0.022 0.000 1.429 84 I HN 0.023 8.262 8.210 0.048 0.000 0.425 85 E N 6.046 126.221 120.200 -0.041 0.000 3.218 85 E HA 0.122 4.463 4.350 -0.015 0.000 0.265 85 E C -1.102 175.476 176.600 -0.037 0.000 1.393 85 E CA -0.550 55.826 56.400 -0.040 0.000 1.160 85 E CB 1.392 31.049 29.700 -0.072 0.000 1.272 85 E HN 0.081 8.387 8.360 -0.091 0.000 0.720 86 Q N -1.212 118.567 119.800 -0.036 0.000 2.306 86 Q HA 0.119 4.443 4.340 -0.028 0.000 0.269 86 Q C -0.752 175.224 176.000 -0.041 0.000 1.053 86 Q CA -1.095 54.689 55.803 -0.032 0.000 0.879 86 Q CB 1.762 30.486 28.738 -0.023 0.000 1.344 86 Q HN 0.184 8.432 8.270 -0.036 0.000 0.464 87 A N 1.117 123.914 122.820 -0.037 0.000 2.536 87 A HA -0.171 4.325 4.320 -0.050 -0.206 0.234 87 A C -1.004 176.554 177.584 -0.044 0.000 1.076 87 A CA 0.674 52.685 52.037 -0.044 0.000 0.769 87 A CB 0.219 19.193 19.000 -0.043 0.000 1.020 87 A HN 0.339 8.471 8.150 -0.031 0.000 0.508 88 D N -0.081 120.289 120.400 -0.050 0.000 2.954 88 D HA 0.050 4.661 4.640 -0.047 0.000 0.266 88 D C -0.137 176.135 176.300 -0.048 0.000 1.277 88 D CA 0.976 54.946 54.000 -0.050 0.000 1.130 88 D CB 2.156 42.923 40.800 -0.055 0.000 1.440 88 D HN 0.028 8.366 8.370 -0.054 0.000 0.427 89 R N 1.045 121.516 120.500 -0.048 0.000 2.346 89 R HA 0.295 4.622 4.340 -0.021 0.000 0.309 89 R C -1.054 175.213 176.300 -0.057 0.000 1.119 89 R CA -1.649 54.430 56.100 -0.035 0.000 1.112 89 R CB -0.667 29.617 30.300 -0.027 0.000 1.132 89 R HN -0.176 8.061 8.270 -0.054 0.000 0.538 90 V N 8.419 128.294 119.914 -0.065 0.000 2.218 90 V HA 0.151 4.158 4.120 -0.189 0.000 0.261 90 V C -1.939 174.011 176.094 -0.241 0.000 1.142 90 V CA -2.735 59.459 62.300 -0.177 0.000 0.965 90 V CB 0.067 31.780 31.823 -0.183 0.000 1.190 90 V HN -0.279 7.895 8.190 -0.026 0.000 0.478 91 L N 5.626 126.752 121.223 -0.161 0.000 2.397 91 L HA 0.667 5.404 4.340 0.074 -0.353 0.271 91 L C -1.488 175.266 176.870 -0.194 0.000 1.148 91 L CA -1.221 53.583 54.840 -0.061 0.000 0.825 91 L CB 0.012 42.077 42.059 0.011 0.000 1.117 91 L HN -0.710 7.445 8.230 -0.124 0.000 0.456 92 F N 3.579 123.553 119.950 0.041 0.000 2.483 92 F HA 0.310 4.984 4.527 0.035 -0.125 0.329 92 F C -0.004 175.813 175.800 0.028 0.000 1.064 92 F CA -0.753 57.269 58.000 0.036 0.000 0.986 92 F CB 3.259 42.284 39.000 0.042 0.000 1.218 92 F HN -0.537 7.987 8.300 0.373 0.000 0.484 93 M N 2.019 121.748 119.600 0.214 0.000 2.142 93 M HA 0.308 4.855 4.480 0.112 0.000 0.299 93 M C -1.887 174.479 176.300 0.109 0.000 0.960 93 M CA -1.863 53.510 55.300 0.122 0.000 0.920 93 M CB 3.132 35.774 32.600 0.069 0.000 1.541 93 M HN 0.130 8.566 8.290 0.243 0.000 0.429 94 V N -1.330 118.633 119.914 0.081 0.000 2.864 94 V HA 0.334 4.486 4.120 0.054 0.000 0.314 94 V C -1.952 174.162 176.094 0.033 0.000 1.073 94 V CA -2.911 59.421 62.300 0.053 0.000 0.956 94 V CB 2.731 34.577 31.823 0.039 0.000 1.023 94 V HN 0.060 8.295 8.190 0.076 0.000 0.435 95 D N 3.211 123.625 120.400 0.022 0.000 2.412 95 D HA 0.136 4.786 4.640 0.016 0.000 0.224 95 D C 0.409 176.714 176.300 0.008 0.000 1.093 95 D CA -0.712 53.297 54.000 0.014 0.000 0.850 95 D CB 0.847 41.653 40.800 0.011 0.000 1.046 95 D HN 0.099 8.481 8.370 0.020 0.000 0.507 96 G N 5.304 114.108 108.800 0.008 0.000 2.549 96 G HA2 -0.460 3.503 3.960 0.004 0.000 0.338 96 G HA3 -0.460 3.501 3.960 0.002 0.000 0.338 96 G C 0.421 175.322 174.900 0.001 0.000 1.342 96 G CA 1.096 46.199 45.100 0.004 0.000 0.935 96 G HN 0.302 8.598 8.290 0.010 0.000 0.534 97 T N 5.974 120.526 114.554 -0.003 0.000 3.607 97 T HA -0.016 4.329 4.350 -0.007 0.000 0.225 97 T C -0.752 173.943 174.700 -0.008 0.000 0.904 97 T CA -0.599 61.497 62.100 -0.006 0.000 0.962 97 T CB -1.322 67.541 68.868 -0.007 0.000 1.221 97 T HN 0.172 8.410 8.240 -0.003 0.000 0.641 98 T N 5.548 120.098 114.554 -0.007 0.000 2.795 98 T HA 0.123 4.467 4.350 -0.011 0.000 0.282 98 T C -0.749 173.942 174.700 -0.014 0.000 0.980 98 T CA -0.018 62.077 62.100 -0.009 0.000 1.012 98 T CB 1.220 70.084 68.868 -0.005 0.000 0.936 98 T HN -0.391 7.762 8.240 -0.004 0.085 0.457 99 T N 7.689 122.232 114.554 -0.019 0.000 2.912 99 T HA 0.128 4.605 4.350 -0.029 -0.145 0.326 99 T C -1.198 173.482 174.700 -0.033 0.000 1.080 99 T CA -0.090 61.993 62.100 -0.028 0.000 1.000 99 T CB 1.118 69.967 68.868 -0.030 0.000 1.008 99 T HN 0.220 8.449 8.240 -0.018 0.000 0.473 100 D N 7.166 127.546 120.400 -0.035 0.000 2.437 100 D HA 0.197 4.816 4.640 -0.034 0.000 0.259 100 D C 0.475 176.740 176.300 -0.059 0.000 1.118 100 D CA -1.080 52.898 54.000 -0.038 0.000 1.017 100 D CB 1.897 42.681 40.800 -0.027 0.000 1.120 100 D HN 0.147 8.891 8.370 -0.031 -0.393 0.541 101 A N -0.345 122.439 122.820 -0.061 0.000 2.123 101 A HA 0.041 4.296 4.320 -0.109 0.000 0.214 101 A C 1.144 178.672 177.584 -0.094 0.000 1.152 101 A CA 2.172 54.158 52.037 -0.086 0.000 0.728 101 A CB 0.169 19.125 19.000 -0.073 0.000 0.814 101 A HN 0.315 8.436 8.150 -0.048 0.000 0.464 102 V N -3.354 116.524 119.914 -0.061 0.000 3.608 102 V HA -0.070 4.017 4.120 -0.055 0.000 0.269 102 V C 0.150 176.223 176.094 -0.035 0.000 1.245 102 V CA 2.075 64.349 62.300 -0.044 0.000 1.138 102 V CB -0.754 31.057 31.823 -0.019 0.000 0.841 102 V HN -0.204 7.922 8.190 -0.046 0.036 0.451 103 D N -0.138 120.234 120.400 -0.047 0.000 2.084 103 D HA -0.101 4.539 4.640 0.001 0.000 0.194 103 D C -0.141 176.127 176.300 -0.054 0.000 0.990 103 D CA 4.786 58.765 54.000 -0.035 0.000 0.826 103 D CB -0.689 40.082 40.800 -0.047 0.000 0.971 103 D HN -0.733 7.426 8.370 -0.058 0.176 0.453 104 P HA -0.036 4.302 4.420 -0.138 0.000 0.219 104 P C -0.258 176.929 177.300 -0.187 0.000 1.154 104 P CA 0.921 63.879 63.100 -0.237 0.000 0.826 104 P CB -0.304 31.102 31.700 -0.491 0.000 0.795 105 A N -1.538 121.183 122.820 -0.165 0.000 3.065 105 A HA -0.136 4.142 4.320 -0.070 0.000 0.262 105 A C -0.561 177.044 177.584 0.034 0.000 1.901 105 A CA 0.912 52.906 52.037 -0.072 0.000 1.475 105 A CB -1.888 17.063 19.000 -0.082 0.000 0.984 105 A HN -0.553 7.492 8.150 -0.174 0.000 0.618 106 E N -2.322 117.942 120.200 0.108 0.000 1.187 106 E HA -0.005 4.440 4.350 0.158 0.000 0.208 106 E C -0.870 175.907 176.600 0.295 0.000 1.023 106 E CA 0.773 57.277 56.400 0.173 0.000 0.949 106 E CB 1.766 31.554 29.700 0.146 0.000 4.811 106 E HN 0.382 8.759 8.360 0.132 0.062 0.630 107 I N 0.079 120.797 120.570 0.247 0.000 3.645 107 I HA 0.075 4.507 4.170 0.436 0.000 0.300 107 I C 0.654 176.944 176.117 0.288 0.000 1.260 107 I CA 0.295 61.712 61.300 0.195 0.000 1.365 107 I CB 0.627 38.517 38.000 -0.183 0.000 1.077 107 I HN -0.420 7.772 8.210 0.151 0.108 0.439 108 W N 1.804 123.147 121.300 0.071 0.000 2.380 108 W HA -0.069 4.645 4.660 0.091 0.000 0.317 108 W C -1.038 175.557 176.519 0.127 0.000 1.196 108 W CA 4.128 61.526 57.345 0.090 0.000 1.307 108 W CB -2.617 26.882 29.460 0.065 0.000 1.157 108 W HN 0.015 8.401 8.180 0.395 0.031 0.483 109 P HA 0.063 4.569 4.420 0.143 0.000 0.225 109 P C -1.351 176.063 177.300 0.190 0.000 1.768 109 P CA 0.313 63.533 63.100 0.199 0.000 0.943 109 P CB -1.432 30.373 31.700 0.175 0.000 1.936 110 E N -0.911 119.421 120.200 0.220 0.000 3.151 110 E HA 0.007 4.464 4.350 0.179 0.000 0.246 110 E C 0.110 176.844 176.600 0.223 0.000 1.150 110 E CA 0.175 56.727 56.400 0.254 0.000 1.806 110 E CB 0.545 30.538 29.700 0.488 0.000 2.295 110 E HN 0.161 8.573 8.360 0.227 0.083 1.000 111 F N 0.438 120.437 119.950 0.082 0.000 2.141 111 F HA -0.256 4.298 4.527 0.045 0.000 0.300 111 F C 0.761 176.562 175.800 0.002 0.000 1.079 111 F CA 1.168 59.181 58.000 0.023 0.000 1.264 111 F CB 0.330 39.306 39.000 -0.040 0.000 1.011 111 F HN -0.871 7.647 8.300 0.363 0.000 0.487 112 I N 0.111 120.453 120.570 -0.381 0.000 2.268 112 I HA -0.056 3.647 4.170 -0.778 0.000 0.298 112 I C -1.545 174.447 176.117 -0.208 0.000 1.185 112 I CA -1.006 59.998 61.300 -0.494 0.000 1.548 112 I CB -2.650 35.102 38.000 -0.413 0.000 1.492 112 I HN -0.290 7.821 8.210 -0.150 0.009 0.711 113 A N 7.378 130.104 122.820 -0.157 0.000 2.515 113 A HA 0.319 4.594 4.320 -0.076 0.000 0.299 113 A C -1.576 175.975 177.584 -0.055 0.000 1.179 113 A CA -0.297 51.699 52.037 -0.069 0.000 0.656 113 A CB 2.297 21.292 19.000 -0.008 0.000 1.306 113 A HN -0.537 7.475 8.150 -0.188 0.025 0.459 114 R N 0.135 120.613 120.500 -0.037 0.000 3.135 114 R HA 0.247 4.566 4.340 -0.035 0.000 0.343 114 R C -1.293 174.990 176.300 -0.029 0.000 1.227 114 R CA -0.121 55.959 56.100 -0.034 0.000 1.227 114 R CB -0.792 29.485 30.300 -0.037 0.000 1.436 114 R HN 0.222 8.473 8.270 -0.032 0.000 0.595 115 L N -4.295 116.919 121.223 -0.015 0.000 2.710 115 L HA 0.455 4.763 4.340 -0.053 0.000 0.260 115 L C -2.749 174.122 176.870 0.001 0.000 0.993 115 L CA -2.272 52.553 54.840 -0.025 0.000 0.877 115 L CB 0.549 42.593 42.059 -0.024 0.000 1.461 115 L HN -0.801 7.381 8.230 0.003 0.050 0.413 116 P HA 0.212 4.655 4.420 0.038 0.000 0.276 116 P C -0.031 177.334 177.300 0.107 0.000 1.244 116 P CA -0.959 62.140 63.100 -0.003 0.000 0.801 116 P CB 1.304 32.883 31.700 -0.201 0.000 1.006 117 A N 0.504 123.448 122.820 0.207 0.000 2.051 117 A HA 0.071 4.705 4.320 0.298 -0.135 0.218 117 A C -0.950 176.818 177.584 0.306 0.000 1.575 117 A CA -0.105 52.133 52.037 0.335 0.000 0.700 117 A CB 1.303 20.580 19.000 0.462 0.000 1.245 117 A HN 0.361 8.636 8.150 0.208 0.000 0.536 118 K N -3.372 117.195 120.400 0.279 0.000 5.317 118 K HA -0.294 4.262 4.320 0.174 -0.132 0.733 118 K C -2.269 174.468 176.600 0.227 0.000 1.375 118 K CA -0.080 56.338 56.287 0.219 0.000 1.538 118 K CB -0.984 31.638 32.500 0.204 0.000 2.164 118 K HN -0.053 8.347 8.250 0.250 0.000 0.332 119 L N 2.628 123.948 121.223 0.162 0.000 2.379 119 L HA 0.313 4.784 4.340 0.218 0.000 0.269 119 L C -1.662 175.262 176.870 0.090 0.000 1.084 119 L CA -2.708 52.210 54.840 0.131 0.000 0.802 119 L CB 0.768 42.846 42.059 0.032 0.000 1.175 119 L HN -0.073 8.228 8.230 0.117 0.000 0.448 120 P HA 0.301 4.921 4.420 0.053 -0.168 0.307 120 P C -1.073 176.246 177.300 0.032 0.000 1.306 120 P CA -0.890 62.244 63.100 0.056 0.000 0.742 120 P CB 1.070 32.805 31.700 0.059 0.000 1.349 121 I N -4.128 116.455 120.570 0.022 0.000 2.865 121 I HA 0.257 4.432 4.170 0.009 0.000 0.302 121 I C -1.254 174.869 176.117 0.009 0.000 1.140 121 I CA -1.415 59.891 61.300 0.011 0.000 1.021 121 I CB 4.293 42.296 38.000 0.006 0.000 1.233 121 I HN -0.207 8.017 8.210 0.023 0.000 0.427 122 T N 3.513 118.069 114.554 0.004 0.000 2.867 122 T HA 0.190 4.543 4.350 0.005 0.000 0.282 122 T C -0.618 174.082 174.700 0.000 0.000 1.000 122 T CA -0.862 61.240 62.100 0.003 0.000 1.042 122 T CB 0.968 69.837 68.868 0.001 0.000 0.973 122 T HN 0.283 8.524 8.240 0.001 0.000 0.465 123 V N 5.264 125.179 119.914 0.000 0.000 2.864 123 V HA 0.235 4.354 4.120 -0.002 0.000 0.378 123 V C -1.764 174.329 176.094 -0.001 0.000 1.346 123 V CA -0.886 61.413 62.300 -0.001 0.000 1.328 123 V CB 0.231 32.054 31.823 -0.001 0.000 1.361 123 V HN 0.220 8.411 8.190 0.002 0.000 0.641 124 V N 1.294 121.208 119.914 -0.001 0.000 3.489 124 V HA 0.024 4.143 4.120 -0.001 0.000 0.297 124 V C -0.599 175.493 176.094 -0.002 0.000 1.071 124 V CA -0.111 62.188 62.300 -0.001 0.000 1.074 124 V CB 1.607 33.429 31.823 -0.001 0.000 1.188 124 V HN -0.620 7.570 8.190 -0.001 0.000 0.458 125 R N 1.206 121.705 120.500 -0.002 0.000 3.016 125 R HA -0.254 4.085 4.340 -0.002 0.000 0.285 125 R C -0.811 175.487 176.300 -0.003 0.000 1.041 125 R CA 0.879 56.977 56.100 -0.003 0.000 1.196 125 R CB 0.184 30.482 30.300 -0.002 0.000 1.160 125 R HN 0.017 8.286 8.270 -0.002 0.000 0.530 126 N N -1.466 117.232 118.700 -0.003 0.000 2.497 126 N HA -0.193 4.545 4.740 -0.003 0.000 0.289 126 N C -0.096 175.412 175.510 -0.004 0.000 1.565 126 N CA 0.493 53.541 53.050 -0.003 0.000 0.887 126 N CB 0.249 38.733 38.487 -0.004 0.000 0.952 126 N HN 0.148 8.526 8.380 -0.003 0.000 0.465 127 K N 2.670 123.068 120.400 -0.004 0.000 1.991 127 K HA -0.226 4.092 4.320 -0.004 0.000 0.207 127 K C 0.415 177.013 176.600 -0.004 0.000 1.045 127 K CA 1.988 58.273 56.287 -0.004 0.000 0.937 127 K CB 0.237 32.735 32.500 -0.003 0.000 0.720 127 K HN 0.090 8.338 8.250 -0.003 0.000 0.438 128 A N -1.073 121.744 122.820 -0.004 0.000 2.993 128 A HA -0.139 4.179 4.320 -0.005 0.000 0.281 128 A C -1.125 176.456 177.584 -0.005 0.000 1.847 128 A CA 0.998 53.033 52.037 -0.004 0.000 1.470 128 A CB -2.064 16.934 19.000 -0.004 0.000 1.028 128 A HN 0.182 8.330 8.150 -0.004 0.000 0.604 129 D N 2.042 122.439 120.400 -0.005 0.000 1.294 129 D HA -0.118 4.518 4.640 -0.006 0.000 0.844 129 D C 1.074 177.370 176.300 -0.006 0.000 0.420 129 D CA 0.828 54.824 54.000 -0.006 0.000 1.370 129 D CB 0.804 41.600 40.800 -0.006 0.000 0.992 129 D HN 0.358 8.699 8.370 -0.005 0.026 0.399 130 I N 0.756 121.322 120.570 -0.006 0.000 2.110 130 I HA -0.306 3.861 4.170 -0.006 0.000 0.236 130 I C 1.685 177.798 176.117 -0.007 0.000 1.068 130 I CA 2.790 64.087 61.300 -0.006 0.000 1.333 130 I CB -0.471 37.526 38.000 -0.005 0.000 1.054 130 I HN -0.019 8.188 8.210 -0.005 0.000 0.402 131 T N -0.609 113.941 114.554 -0.006 0.000 2.680 131 T HA -0.448 3.897 4.350 -0.007 0.000 0.268 131 T C 2.258 176.953 174.700 -0.008 0.000 1.033 131 T CA 4.120 66.216 62.100 -0.007 0.000 1.152 131 T CB -0.942 67.922 68.868 -0.006 0.000 0.859 131 T HN -0.390 7.846 8.240 -0.006 0.000 0.452 132 G N 1.811 110.606 108.800 -0.008 0.000 2.529 132 G HA2 -0.372 3.582 3.960 -0.009 0.000 0.219 132 G HA3 -0.372 3.582 3.960 -0.009 0.000 0.219 132 G C -0.078 174.815 174.900 -0.011 0.000 1.177 132 G CA 1.811 46.906 45.100 -0.009 0.000 0.773 132 G HN 0.458 8.739 8.290 -0.007 0.005 0.573 133 E N -1.563 118.630 120.200 -0.011 0.000 2.434 133 E HA 0.119 4.459 4.350 -0.016 0.000 0.243 133 E C -0.675 175.916 176.600 -0.014 0.000 1.250 133 E CA -0.325 56.067 56.400 -0.014 0.000 1.568 133 E CB -0.569 29.123 29.700 -0.014 0.000 1.435 133 E HN -0.433 7.851 8.360 -0.010 0.070 0.432 134 T N 1.286 115.832 114.554 -0.013 0.000 3.019 134 T HA 0.174 4.518 4.350 -0.011 0.000 0.247 134 T C 0.469 175.161 174.700 -0.014 0.000 0.992 134 T CA 1.324 63.417 62.100 -0.012 0.000 1.036 134 T CB 1.138 70.001 68.868 -0.009 0.000 1.063 134 T HN -0.116 8.046 8.240 -0.013 0.071 0.476 135 L N 0.154 121.368 121.223 -0.016 0.000 2.056 135 L HA 0.016 4.346 4.340 -0.016 0.000 0.202 135 L C 1.313 178.167 176.870 -0.026 0.000 1.086 135 L CA 2.352 57.181 54.840 -0.018 0.000 0.758 135 L CB 0.253 42.303 42.059 -0.015 0.000 0.912 135 L HN -0.805 7.417 8.230 -0.015 0.000 0.446 136 G N -4.035 104.750 108.800 -0.026 0.000 2.624 136 G HA2 -0.307 3.631 3.960 -0.037 0.000 0.221 136 G HA3 -0.307 3.636 3.960 -0.029 0.000 0.221 136 G C -0.303 174.572 174.900 -0.043 0.000 1.169 136 G CA 1.000 46.080 45.100 -0.033 0.000 0.771 136 G HN 0.023 8.300 8.290 -0.022 0.000 0.598 137 M N -2.547 117.030 119.600 -0.037 0.000 2.259 137 M HA -0.481 3.976 4.480 -0.038 0.000 0.188 137 M C -0.444 175.820 176.300 -0.060 0.000 0.665 137 M CA 0.486 55.759 55.300 -0.045 0.000 0.464 137 M CB -1.650 30.923 32.600 -0.046 0.000 1.063 137 M HN 0.110 8.382 8.290 -0.030 0.000 0.912 138 S N -2.435 113.238 115.700 -0.046 0.000 2.260 138 S HA -0.453 4.003 4.470 -0.024 0.000 0.243 138 S C -0.447 174.125 174.600 -0.046 0.000 1.065 138 S CA 2.435 60.612 58.200 -0.038 0.000 2.199 138 S CB -0.247 62.925 63.200 -0.046 0.000 1.307 138 S HN 0.380 8.668 8.310 -0.037 0.000 0.497 139 E N -1.527 118.621 120.200 -0.086 0.000 2.271 139 E HA 0.019 4.297 4.350 -0.120 0.000 0.262 139 E C -1.713 174.759 176.600 -0.213 0.000 1.352 139 E CA -0.555 55.761 56.400 -0.140 0.000 0.906 139 E CB 1.634 31.247 29.700 -0.144 0.000 1.492 139 E HN 0.038 8.295 8.360 -0.099 0.044 0.429 140 V N -0.355 119.358 119.914 -0.335 0.000 3.570 140 V HA -0.262 3.508 4.120 -0.582 0.000 0.510 140 V C -1.851 174.138 176.094 -0.175 0.000 0.682 140 V CA -0.070 61.997 62.300 -0.388 0.000 2.063 140 V CB 0.627 32.229 31.823 -0.368 0.000 2.487 140 V HN 0.152 8.122 8.190 -0.366 0.000 0.510 141 N N 4.060 122.697 118.700 -0.105 0.000 2.767 141 N HA 0.116 4.832 4.740 -0.039 0.000 0.238 141 N C -0.392 175.136 175.510 0.030 0.000 1.083 141 N CA -0.650 52.385 53.050 -0.025 0.000 0.964 141 N CB -0.651 37.838 38.487 0.004 0.000 1.252 141 N HN 0.084 8.401 8.380 -0.104 0.000 0.512 142 G N 2.099 110.913 108.800 0.023 0.000 2.305 142 G HA2 -0.212 3.810 3.960 0.104 0.000 0.243 142 G HA3 -0.212 3.781 3.960 0.054 0.000 0.243 142 G C 0.140 175.113 174.900 0.122 0.000 1.288 142 G CA -0.253 44.893 45.100 0.075 0.000 0.901 142 G HN -0.053 8.231 8.290 -0.010 0.000 0.516 143 H N 2.312 121.411 119.070 0.049 0.000 2.267 143 H HA -0.361 4.209 4.556 0.024 0.000 0.291 143 H C -0.690 174.658 175.328 0.034 0.000 1.094 143 H CA 2.286 58.353 56.048 0.032 0.000 1.227 143 H CB 0.498 30.274 29.762 0.023 0.000 1.351 143 H HN 0.266 8.703 8.280 0.262 0.000 0.483 144 A N -4.188 118.587 122.820 -0.075 0.000 2.547 144 A HA 0.108 4.375 4.320 -0.088 0.000 0.297 144 A C -2.221 175.358 177.584 -0.009 0.000 1.056 144 A CA -0.736 51.231 52.037 -0.116 0.000 0.688 144 A CB 2.842 21.696 19.000 -0.243 0.000 1.282 144 A HN -0.423 7.757 8.150 0.050 0.000 0.400 145 L N 1.581 122.801 121.223 -0.005 0.000 2.280 145 L HA 0.813 5.435 4.340 0.028 -0.266 0.287 145 L C -0.470 176.404 176.870 0.006 0.000 1.023 145 L CA -0.753 54.094 54.840 0.011 0.000 0.819 145 L CB 1.161 43.223 42.059 0.005 0.000 1.212 145 L HN 0.177 8.398 8.230 -0.016 0.000 0.420 146 I N 4.359 124.938 120.570 0.015 0.000 2.466 146 I HA 0.233 4.399 4.170 -0.007 0.000 0.289 146 I C -1.896 174.226 176.117 0.007 0.000 1.026 146 I CA -1.413 59.888 61.300 0.002 0.000 1.078 146 I CB 3.821 41.816 38.000 -0.008 0.000 1.249 146 I HN -0.096 8.131 8.210 0.030 0.000 0.429 147 R N 5.676 126.176 120.500 0.000 0.000 2.531 147 R HA 0.095 4.518 4.340 0.009 -0.078 0.273 147 R C -1.183 175.118 176.300 0.001 0.000 1.070 147 R CA -0.042 56.060 56.100 0.003 0.000 1.112 147 R CB 0.865 31.164 30.300 -0.001 0.000 1.049 147 R HN 0.326 8.593 8.270 -0.006 0.000 0.508 148 L N -3.919 117.308 121.223 0.006 0.000 3.079 148 L HA 0.673 5.060 4.340 0.001 -0.047 0.278 148 L C -2.098 174.776 176.870 0.008 0.000 1.026 148 L CA 0.201 55.044 54.840 0.005 0.000 0.963 148 L CB 2.809 44.872 42.059 0.006 0.000 1.526 148 L HN -0.205 8.030 8.230 0.009 0.000 0.397 149 S N -0.942 114.762 115.700 0.006 0.000 2.697 149 S HA 0.341 4.816 4.470 0.009 0.000 0.289 149 S C -0.257 174.347 174.600 0.007 0.000 1.149 149 S CA -1.317 56.887 58.200 0.007 0.000 0.850 149 S CB 2.464 65.667 63.200 0.004 0.000 1.151 149 S HN -0.078 8.235 8.310 0.005 0.000 0.491 150 A N 0.847 123.671 122.820 0.007 0.000 1.838 150 A HA -0.097 4.228 4.320 0.008 0.000 0.215 150 A C 1.350 178.936 177.584 0.004 0.000 1.273 150 A CA 1.457 53.498 52.037 0.006 0.000 0.602 150 A CB -0.470 18.533 19.000 0.005 0.000 0.934 150 A HN 0.295 8.449 8.150 0.006 0.000 0.461 151 R N -1.288 119.214 120.500 0.003 0.000 2.292 151 R HA -0.231 4.110 4.340 0.002 0.000 0.216 151 R C 0.330 176.631 176.300 0.002 0.000 1.071 151 R CA 1.373 57.474 56.100 0.002 0.000 0.838 151 R CB -1.161 29.140 30.300 0.001 0.000 0.800 151 R HN 0.019 8.290 8.270 0.003 0.000 0.434 152 T N 0.592 115.148 114.554 0.002 0.000 2.916 152 T HA -0.049 4.302 4.350 0.001 0.000 0.303 152 T C 0.577 175.278 174.700 0.002 0.000 1.025 152 T CA 0.654 62.755 62.100 0.001 0.000 1.142 152 T CB 0.364 69.233 68.868 0.000 0.000 0.947 152 T HN -0.314 7.927 8.240 0.002 0.000 0.544 153 G N 6.279 115.080 108.800 0.002 0.000 3.197 153 G HA2 0.013 3.976 3.960 0.004 0.000 0.257 153 G HA3 0.013 3.975 3.960 0.003 0.000 0.257 153 G C -0.074 174.825 174.900 -0.001 0.000 0.835 153 G CA -0.388 44.714 45.100 0.002 0.000 2.001 153 G HN 0.331 8.622 8.290 0.002 0.000 0.625 154 E N 3.604 123.804 120.200 -0.001 0.000 2.007 154 E HA -0.277 4.070 4.350 -0.005 0.000 0.203 154 E C 0.200 176.795 176.600 -0.009 0.000 1.020 154 E CA 2.215 58.612 56.400 -0.004 0.000 0.845 154 E CB 0.250 29.948 29.700 -0.003 0.000 0.779 154 E HN -0.191 8.107 8.360 0.001 0.062 0.466 155 G N -3.243 105.552 108.800 -0.008 0.000 4.465 155 G HA2 0.256 4.202 3.960 -0.023 0.000 0.330 155 G HA3 0.256 4.369 3.960 -0.019 -0.164 0.330 155 G C -1.260 173.634 174.900 -0.011 0.000 1.475 155 G CA -0.651 44.439 45.100 -0.016 0.000 0.955 155 G HN 0.032 8.320 8.290 -0.003 0.000 0.516 156 V N 0.992 120.902 119.914 -0.007 0.000 2.690 156 V HA -0.052 4.072 4.120 0.006 0.000 0.240 156 V C 0.765 176.858 176.094 -0.002 0.000 1.078 156 V CA 2.016 64.317 62.300 0.002 0.000 1.102 156 V CB 1.226 33.055 31.823 0.011 0.000 0.800 156 V HN -0.330 7.856 8.190 -0.008 0.000 0.479 157 D N -0.189 120.207 120.400 -0.008 0.000 2.144 157 D HA -0.305 4.339 4.640 0.007 0.000 0.199 157 D C 2.290 178.564 176.300 -0.042 0.000 0.984 157 D CA 4.172 58.165 54.000 -0.011 0.000 0.834 157 D CB -0.610 40.182 40.800 -0.013 0.000 0.955 157 D HN 0.255 8.620 8.370 -0.008 0.000 0.465 158 V N -2.019 117.854 119.914 -0.069 0.000 2.407 158 V HA -0.342 3.668 4.120 -0.183 0.000 0.248 158 V C 1.441 177.446 176.094 -0.149 0.000 1.055 158 V CA 3.932 66.145 62.300 -0.146 0.000 1.049 158 V CB -0.130 31.609 31.823 -0.141 0.000 0.662 158 V HN -0.063 8.091 8.190 -0.054 0.004 0.455 159 L N -3.479 117.712 121.223 -0.053 0.000 2.313 159 L HA -0.137 4.222 4.340 0.031 0.000 0.214 159 L C 1.373 178.255 176.870 0.020 0.000 1.119 159 L CA 1.851 56.694 54.840 0.005 0.000 0.809 159 L CB 0.013 42.082 42.059 0.017 0.000 0.933 159 L HN -0.925 7.163 8.230 -0.037 0.120 0.449 160 R N -0.971 119.529 120.500 0.000 0.000 2.062 160 R HA -0.285 4.040 4.340 -0.025 0.000 0.226 160 R C 2.322 178.627 176.300 0.008 0.000 1.125 160 R CA 2.907 59.006 56.100 -0.002 0.000 0.966 160 R CB -0.183 30.132 30.300 0.024 0.000 0.861 160 R HN -0.072 8.029 8.270 -0.011 0.162 0.433 161 N N -1.060 117.643 118.700 0.006 0.000 2.289 161 N HA -0.218 4.541 4.740 0.032 0.000 0.184 161 N C 1.468 177.059 175.510 0.135 0.000 1.016 161 N CA 2.532 55.600 53.050 0.030 0.000 0.872 161 N CB -0.043 38.431 38.487 -0.021 0.000 0.973 161 N HN 0.500 8.753 8.380 -0.023 0.114 0.433 162 H N -1.429 117.640 119.070 -0.003 0.000 2.567 162 H HA 0.076 4.646 4.556 0.024 0.000 0.294 162 H C 0.578 175.907 175.328 0.002 0.000 1.050 162 H CA -0.042 56.014 56.048 0.013 0.000 1.168 162 H CB -0.020 29.754 29.762 0.020 0.000 1.422 162 H HN -0.580 7.641 8.280 0.114 0.128 0.562 163 L N -0.174 121.094 121.223 0.074 0.000 2.663 163 L HA 0.235 4.570 4.340 -0.008 0.000 0.218 163 L C 0.244 177.088 176.870 -0.045 0.000 1.043 163 L CA 0.953 55.782 54.840 -0.019 0.000 0.876 163 L CB 1.155 43.158 42.059 -0.094 0.000 1.263 163 L HN 0.421 8.498 8.230 0.064 0.191 0.486 164 K N -1.113 119.268 120.400 -0.031 0.000 2.148 164 K HA -0.313 3.978 4.320 -0.048 0.000 0.204 164 K C 1.125 177.725 176.600 0.001 0.000 1.050 164 K CA 2.895 59.169 56.287 -0.022 0.000 0.942 164 K CB 0.016 32.517 32.500 0.002 0.000 0.724 164 K HN -0.591 7.651 8.250 -0.014 0.000 0.446 165 Q N -2.624 117.190 119.800 0.023 0.000 2.119 165 Q HA -0.233 4.120 4.340 0.022 0.000 0.201 165 Q C 1.084 177.084 176.000 -0.001 0.000 0.972 165 Q CA 2.440 58.257 55.803 0.024 0.000 0.847 165 Q CB 0.252 29.020 28.738 0.051 0.000 0.903 165 Q HN -0.706 7.581 8.270 0.044 0.009 0.433 166 S N -1.622 114.072 115.700 -0.010 0.000 2.380 166 S HA -0.251 4.196 4.470 -0.037 0.000 0.217 166 S C 0.396 174.977 174.600 -0.031 0.000 1.036 166 S CA 2.443 60.626 58.200 -0.030 0.000 1.050 166 S CB 0.020 63.199 63.200 -0.034 0.000 1.016 166 S HN -0.293 7.932 8.310 -0.000 0.085 0.419 167 M N 1.003 120.581 119.600 -0.037 0.000 2.261 167 M HA -0.395 4.060 4.480 -0.042 0.000 0.350 167 M C -0.743 175.547 176.300 -0.016 0.000 1.343 167 M CA 1.208 56.486 55.300 -0.037 0.000 1.003 167 M CB 0.071 32.640 32.600 -0.051 0.000 1.848 167 M HN -0.810 7.454 8.290 -0.044 0.000 0.456 168 G N 2.549 111.345 108.800 -0.006 0.000 2.623 168 G HA2 0.173 4.143 3.960 0.017 0.000 0.290 168 G HA3 0.173 4.138 3.960 0.009 0.000 0.290 168 G C -1.860 173.064 174.900 0.040 0.000 1.437 168 G CA -0.770 44.339 45.100 0.014 0.000 0.798 168 G HN -0.523 7.760 8.290 -0.012 0.000 0.488 169 I N -3.263 117.337 120.570 0.051 0.000 9.107 169 I HA -0.487 3.717 4.170 0.055 0.000 0.126 169 I C -1.235 174.982 176.117 0.166 0.000 1.831 169 I CA 1.051 62.397 61.300 0.076 0.000 2.089 169 I CB -0.337 37.700 38.000 0.062 0.000 3.893 169 I HN 0.207 8.439 8.210 0.038 0.000 0.185 170 H N 0.223 119.298 119.070 0.008 0.000 4.286 170 H HA -0.210 4.352 4.556 0.011 0.000 0.337 170 H C -1.171 174.178 175.328 0.035 0.000 0.823 170 H CA 0.388 56.447 56.048 0.018 0.000 0.981 170 H CB 0.128 29.903 29.762 0.021 0.000 1.218 170 H HN 0.112 8.437 8.280 0.076 0.000 0.342 171 R N 6.260 126.719 120.500 -0.068 0.000 2.575 171 R HA 0.081 4.465 4.340 0.073 0.000 0.281 171 R C -1.420 174.878 176.300 -0.004 0.000 1.272 171 R CA -0.938 55.162 56.100 0.000 0.000 1.417 171 R CB -0.448 29.834 30.300 -0.031 0.000 1.121 171 R HN 0.373 8.497 8.270 -0.243 0.000 0.583 172 D N 0.000 120.481 120.400 0.136 0.000 6.856 172 D HA 0.000 4.769 4.640 0.214 0.000 0.175 172 D CA 0.000 54.052 54.000 0.087 0.000 0.868 172 D CB 0.000 40.767 40.800 -0.056 0.000 0.688 172 D HN 0.000 8.528 8.370 0.263 0.000 0.683