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 1z7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASKQELDAA LKKAKELASS APVVVFSKTY CGYCNRVKQL LTQVGASYKV DATA SEQUENCE VELDELSDGS QLQSALAHWT GRGTVPNVFI GGKQIGGCDT VVEKHQRNEL DATA SEQUENCE LPLLQDAAAT AKNPAQL 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 4.475 4.480 -0.008 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 A N -0.164 122.645 122.820 -0.017 0.000 3.425 2 A HA -0.157 4.149 4.320 -0.022 0.000 0.195 2 A C 0.545 178.111 177.584 -0.030 0.000 1.923 2 A CA 0.384 52.408 52.037 -0.022 0.000 1.925 2 A CB -0.979 18.009 19.000 -0.020 0.000 0.356 2 A HN 0.071 8.210 8.150 -0.018 0.000 0.565 3 S N 0.329 116.011 115.700 -0.030 0.000 2.440 3 S HA -0.350 4.096 4.470 -0.040 0.000 0.238 3 S C 1.734 176.298 174.600 -0.059 0.000 1.010 3 S CA 2.373 60.549 58.200 -0.039 0.000 0.972 3 S CB -0.065 63.116 63.200 -0.031 0.000 0.774 3 S HN 0.362 8.658 8.310 -0.023 0.000 0.501 4 K N 1.952 122.319 120.400 -0.056 0.000 2.026 4 K HA -0.263 3.999 4.320 -0.097 0.000 0.208 4 K C 1.928 178.478 176.600 -0.083 0.000 1.048 4 K CA 3.026 59.269 56.287 -0.073 0.000 0.929 4 K CB -0.380 32.089 32.500 -0.051 0.000 0.713 4 K HN 0.073 8.270 8.250 -0.042 0.028 0.439 5 Q N -0.744 119.020 119.800 -0.061 0.000 2.079 5 Q HA -0.272 4.029 4.340 -0.064 0.000 0.200 5 Q C 2.457 178.416 176.000 -0.067 0.000 0.974 5 Q CA 3.241 59.008 55.803 -0.059 0.000 0.840 5 Q CB 0.015 28.727 28.738 -0.042 0.000 0.898 5 Q HN -0.356 7.885 8.270 -0.049 0.000 0.430 6 E N -0.136 120.028 120.200 -0.061 0.000 2.152 6 E HA -0.285 4.034 4.350 -0.052 0.000 0.192 6 E C 2.524 179.078 176.600 -0.078 0.000 0.983 6 E CA 2.734 59.099 56.400 -0.057 0.000 0.818 6 E CB -0.011 29.664 29.700 -0.041 0.000 0.758 6 E HN -0.190 8.138 8.360 -0.054 0.000 0.467 7 L N 0.995 122.155 121.223 -0.105 0.000 2.056 7 L HA -0.242 4.026 4.340 -0.121 0.000 0.207 7 L C 1.245 177.999 176.870 -0.192 0.000 1.078 7 L CA 3.319 58.065 54.840 -0.155 0.000 0.749 7 L CB 0.103 42.034 42.059 -0.214 0.000 0.901 7 L HN 0.294 8.351 8.230 -0.099 0.113 0.433 8 D N -0.939 119.355 120.400 -0.176 0.000 2.144 8 D HA -0.367 4.158 4.640 -0.192 0.000 0.200 8 D C 1.669 177.892 176.300 -0.128 0.000 0.978 8 D CA 3.688 57.593 54.000 -0.158 0.000 0.833 8 D CB 0.051 40.779 40.800 -0.119 0.000 0.961 8 D HN -0.088 8.190 8.370 -0.153 0.000 0.470 9 A N -0.932 121.828 122.820 -0.099 0.000 1.898 9 A HA -0.205 4.068 4.320 -0.079 0.000 0.216 9 A C 1.872 179.406 177.584 -0.083 0.000 1.181 9 A CA 3.120 55.109 52.037 -0.080 0.000 0.620 9 A CB -0.738 18.227 19.000 -0.057 0.000 0.819 9 A HN 0.243 8.231 8.150 -0.092 0.107 0.442 10 A N -0.939 121.831 122.820 -0.083 0.000 1.969 10 A HA -0.269 4.022 4.320 -0.048 0.000 0.218 10 A C 1.664 179.183 177.584 -0.107 0.000 1.169 10 A CA 2.850 54.844 52.037 -0.071 0.000 0.635 10 A CB -0.437 18.530 19.000 -0.054 0.000 0.810 10 A HN 0.318 8.304 8.150 -0.085 0.114 0.445 11 L N -0.485 120.644 121.223 -0.157 0.000 2.017 11 L HA -0.358 3.819 4.340 -0.272 0.000 0.208 11 L C 1.284 177.959 176.870 -0.325 0.000 1.073 11 L CA 3.391 58.072 54.840 -0.266 0.000 0.745 11 L CB -0.458 41.443 42.059 -0.263 0.000 0.894 11 L HN 0.328 8.282 8.230 -0.153 0.185 0.432 12 K N -1.355 118.914 120.400 -0.218 0.000 2.057 12 K HA -0.500 3.689 4.320 -0.218 0.000 0.207 12 K C 1.930 178.452 176.600 -0.128 0.000 1.049 12 K CA 3.954 60.135 56.287 -0.176 0.000 0.931 12 K CB -0.118 32.312 32.500 -0.118 0.000 0.714 12 K HN 0.155 8.298 8.250 -0.178 0.000 0.440 13 K N -1.105 119.242 120.400 -0.089 0.000 2.032 13 K HA -0.320 3.987 4.320 -0.023 0.000 0.209 13 K C 1.942 178.538 176.600 -0.006 0.000 1.048 13 K CA 2.955 59.222 56.287 -0.034 0.000 0.927 13 K CB -0.371 32.121 32.500 -0.014 0.000 0.712 13 K HN 0.051 8.138 8.250 -0.092 0.108 0.441 14 A N -1.547 121.244 122.820 -0.048 0.000 1.902 14 A HA -0.282 4.148 4.320 0.184 0.000 0.217 14 A C 2.306 179.911 177.584 0.034 0.000 1.181 14 A CA 3.313 55.355 52.037 0.007 0.000 0.623 14 A CB -0.831 18.102 19.000 -0.111 0.000 0.818 14 A HN 0.311 8.288 8.150 -0.098 0.115 0.443 15 K N -1.459 118.806 120.400 -0.225 0.000 2.057 15 K HA -0.392 3.969 4.320 0.068 0.000 0.207 15 K C 2.078 178.692 176.600 0.024 0.000 1.049 15 K CA 4.035 60.239 56.287 -0.138 0.000 0.931 15 K CB -0.145 32.175 32.500 -0.300 0.000 0.714 15 K HN 0.289 8.210 8.250 -0.371 0.107 0.440 16 E N 0.210 120.407 120.200 -0.005 0.000 2.051 16 E HA -0.268 4.094 4.350 0.020 0.000 0.192 16 E C 2.722 179.348 176.600 0.043 0.000 0.991 16 E CA 3.094 59.505 56.400 0.018 0.000 0.799 16 E CB -0.112 29.587 29.700 -0.002 0.000 0.748 16 E HN -0.322 8.009 8.360 -0.049 0.000 0.449 17 L N -0.269 120.998 121.223 0.074 0.000 2.012 17 L HA -0.279 4.069 4.340 0.014 0.000 0.210 17 L C 2.830 179.713 176.870 0.022 0.000 1.073 17 L CA 3.033 57.912 54.840 0.065 0.000 0.748 17 L CB -0.084 42.075 42.059 0.167 0.000 0.891 17 L HN 0.441 8.722 8.230 0.084 0.000 0.431 18 A N -2.968 119.920 122.820 0.113 0.000 2.125 18 A HA -0.256 3.985 4.320 -0.131 0.000 0.219 18 A C 1.112 178.736 177.584 0.068 0.000 1.156 18 A CA 2.780 54.816 52.037 -0.003 0.000 0.671 18 A CB -0.765 18.152 19.000 -0.139 0.000 0.794 18 A HN 0.475 8.653 8.150 0.232 0.111 0.459 19 S N -4.066 111.679 115.700 0.076 0.000 2.559 19 S HA 0.212 4.741 4.470 0.099 0.000 0.226 19 S C 0.352 174.978 174.600 0.043 0.000 1.000 19 S CA 0.919 59.166 58.200 0.078 0.000 0.948 19 S CB 0.629 63.879 63.200 0.084 0.000 0.870 19 S HN -0.362 7.804 8.310 0.069 0.185 0.497 20 S N 2.158 117.869 115.700 0.019 0.000 2.522 20 S HA -0.123 4.352 4.470 0.008 0.000 0.227 20 S C -0.836 173.763 174.600 -0.001 0.000 0.986 20 S CA 1.641 59.842 58.200 0.003 0.000 0.929 20 S CB 0.375 63.567 63.200 -0.014 0.000 0.769 20 S HN -0.300 7.890 8.310 0.012 0.127 0.529 21 A N -0.294 122.530 122.820 0.007 0.000 2.609 21 A HA 0.454 4.781 4.320 0.011 0.000 0.291 21 A C -2.890 174.719 177.584 0.041 0.000 1.096 21 A CA -2.008 50.037 52.037 0.013 0.000 0.684 21 A CB 0.652 19.651 19.000 -0.002 0.000 1.282 21 A HN -0.823 7.285 8.150 0.015 0.052 0.412 22 P HA -0.049 4.412 4.420 0.067 0.000 0.230 22 P C -1.975 175.375 177.300 0.083 0.000 1.158 22 P CA 1.224 64.362 63.100 0.063 0.000 0.769 22 P CB 0.529 32.260 31.700 0.052 0.000 0.807 23 V N -3.362 116.606 119.914 0.092 0.000 2.808 23 V HA 0.579 4.952 4.120 0.115 -0.184 0.308 23 V C -1.597 174.555 176.094 0.095 0.000 1.099 23 V CA -1.657 60.709 62.300 0.109 0.000 0.920 23 V CB 4.194 36.090 31.823 0.121 0.000 1.014 23 V HN -0.655 7.534 8.190 0.080 0.049 0.425 24 V N 6.118 126.076 119.914 0.073 0.000 2.808 24 V HA 0.476 4.752 4.120 -0.065 -0.195 0.308 24 V C -1.482 174.569 176.094 -0.072 0.000 1.099 24 V CA -0.885 61.372 62.300 -0.071 0.000 0.920 24 V CB 4.054 35.744 31.823 -0.222 0.000 1.014 24 V HN 0.854 9.123 8.190 0.133 0.000 0.425 25 V N 5.133 124.948 119.914 -0.165 0.000 2.327 25 V HA 0.335 4.600 4.120 0.036 -0.124 0.272 25 V C -0.947 175.056 176.094 -0.152 0.000 1.019 25 V CA -1.125 61.132 62.300 -0.071 0.000 0.814 25 V CB 0.659 32.462 31.823 -0.032 0.000 1.040 25 V HN 0.529 8.516 8.190 -0.166 0.102 0.440 26 F N 8.609 128.607 119.950 0.081 0.000 2.543 26 F HA 0.128 4.828 4.527 0.043 -0.147 0.375 26 F C -0.192 175.633 175.800 0.042 0.000 1.075 26 F CA 1.448 59.483 58.000 0.059 0.000 1.225 26 F CB -0.197 38.850 39.000 0.079 0.000 1.099 26 F HN 0.536 8.991 8.300 0.258 0.000 0.561 27 S N 1.419 117.211 115.700 0.152 0.000 2.790 27 S HA 0.491 4.997 4.470 0.060 0.000 0.292 27 S C -1.380 173.236 174.600 0.027 0.000 1.197 27 S CA -0.924 57.314 58.200 0.064 0.000 0.851 27 S CB 3.043 66.259 63.200 0.026 0.000 1.217 27 S HN 0.946 9.246 8.310 0.147 0.098 0.526 28 K N 0.366 120.732 120.400 -0.057 0.000 2.433 28 K HA 0.399 4.709 4.320 -0.017 0.000 0.252 28 K C -0.187 176.338 176.600 -0.125 0.000 1.015 28 K CA -1.007 55.218 56.287 -0.103 0.000 0.860 28 K CB 3.297 35.669 32.500 -0.214 0.000 1.359 28 K HN -0.369 7.832 8.250 -0.082 0.000 0.452 29 T N -1.802 112.729 114.554 -0.039 0.000 2.962 29 T HA -0.144 4.390 4.350 0.046 -0.156 0.270 29 T C 0.607 175.364 174.700 0.096 0.000 1.088 29 T CA 2.282 64.422 62.100 0.066 0.000 1.127 29 T CB 0.279 69.247 68.868 0.167 0.000 0.883 29 T HN 0.322 8.577 8.240 0.024 0.000 0.493 30 Y N -4.238 116.085 120.300 0.039 0.000 2.435 30 Y HA 0.253 4.816 4.550 0.023 0.000 0.270 30 Y C -1.120 174.799 175.900 0.031 0.000 1.093 30 Y CA -1.596 56.522 58.100 0.030 0.000 1.226 30 Y CB 0.011 38.487 38.460 0.027 0.000 1.289 30 Y HN -0.546 7.374 8.280 -0.542 0.036 0.529 31 C N 3.485 122.527 119.300 -0.430 0.000 2.633 31 C HA -0.004 4.424 4.460 -0.053 0.000 0.415 31 C C 1.929 176.888 174.990 -0.051 0.000 1.393 31 C CA -0.186 58.716 59.018 -0.193 0.000 1.700 31 C CB 0.534 28.142 27.740 -0.220 0.000 2.541 31 C HN -0.059 7.649 8.230 -0.869 0.000 0.603 32 G N 2.785 111.551 108.800 -0.057 0.000 2.450 32 G HA2 -0.293 3.615 3.960 -0.088 0.000 0.220 32 G HA3 -0.293 3.526 3.960 -0.236 0.000 0.220 32 G C 0.363 175.153 174.900 -0.185 0.000 1.130 32 G CA 2.102 47.112 45.100 -0.150 0.000 0.760 32 G HN 0.569 8.847 8.290 -0.021 0.000 0.557 33 Y N 0.511 120.794 120.300 -0.029 0.000 2.242 33 Y HA -0.239 4.294 4.550 -0.029 0.000 0.291 33 Y C 1.766 177.637 175.900 -0.049 0.000 1.137 33 Y CA 2.565 60.644 58.100 -0.035 0.000 1.181 33 Y CB -0.305 38.136 38.460 -0.032 0.000 0.989 33 Y HN -0.397 7.829 8.280 -0.075 0.009 0.527 34 C N -1.558 117.792 119.300 0.083 0.000 2.446 34 C HA -0.441 4.034 4.460 0.024 0.000 0.277 34 C C 1.455 176.442 174.990 -0.005 0.000 1.275 34 C CA 4.954 63.983 59.018 0.019 0.000 1.727 34 C CB -0.652 27.076 27.740 -0.020 0.000 2.010 34 C HN -0.211 7.953 8.230 0.067 0.106 0.486 35 N N -0.237 118.455 118.700 -0.013 0.000 2.069 35 N HA -0.408 4.329 4.740 -0.005 0.000 0.191 35 N C 1.696 177.187 175.510 -0.031 0.000 1.031 35 N CA 3.412 56.452 53.050 -0.018 0.000 0.852 35 N CB -0.024 38.451 38.487 -0.021 0.000 1.018 35 N HN -0.086 8.282 8.380 -0.019 0.000 0.423 36 R N -0.656 119.824 120.500 -0.034 0.000 2.096 36 R HA -0.405 3.908 4.340 -0.044 0.000 0.240 36 R C 2.444 178.712 176.300 -0.054 0.000 1.139 36 R CA 3.639 59.718 56.100 -0.035 0.000 0.952 36 R CB -0.055 30.240 30.300 -0.008 0.000 0.854 36 R HN 0.120 8.198 8.270 -0.037 0.170 0.436 37 V N -0.388 119.494 119.914 -0.052 0.000 2.295 37 V HA -0.509 3.541 4.120 -0.117 0.000 0.246 37 V C 1.591 177.550 176.094 -0.226 0.000 1.049 37 V CA 4.711 66.940 62.300 -0.119 0.000 1.024 37 V CB -0.250 31.518 31.823 -0.092 0.000 0.648 37 V HN -0.015 8.168 8.190 -0.012 0.000 0.447 38 K N -0.593 119.693 120.400 -0.189 0.000 2.044 38 K HA -0.467 3.527 4.320 -0.543 0.000 0.210 38 K C 2.909 179.423 176.600 -0.142 0.000 1.049 38 K CA 4.110 60.269 56.287 -0.213 0.000 0.927 38 K CB -0.468 32.039 32.500 0.011 0.000 0.713 38 K HN -0.126 8.060 8.250 -0.107 0.000 0.443 39 Q N -1.460 118.293 119.800 -0.078 0.000 2.084 39 Q HA -0.291 4.041 4.340 -0.014 0.000 0.202 39 Q C 2.384 178.323 176.000 -0.102 0.000 0.978 39 Q CA 2.911 58.682 55.803 -0.054 0.000 0.844 39 Q CB -0.203 28.511 28.738 -0.041 0.000 0.898 39 Q HN 0.268 8.498 8.270 -0.067 0.000 0.426 40 L N 1.080 122.211 121.223 -0.153 0.000 1.994 40 L HA -0.337 3.860 4.340 -0.239 0.000 0.208 40 L C 1.863 178.582 176.870 -0.251 0.000 1.071 40 L CA 3.232 57.937 54.840 -0.225 0.000 0.745 40 L CB -0.219 41.713 42.059 -0.211 0.000 0.892 40 L HN 0.225 8.371 8.230 -0.140 0.000 0.431 41 L N -3.305 117.755 121.223 -0.272 0.000 2.093 41 L HA -0.445 3.779 4.340 -0.194 0.000 0.208 41 L C 2.077 178.913 176.870 -0.056 0.000 1.085 41 L CA 3.431 58.116 54.840 -0.258 0.000 0.755 41 L CB -0.483 41.199 42.059 -0.629 0.000 0.904 41 L HN 0.140 8.178 8.230 -0.320 0.000 0.435 42 T N 1.646 116.209 114.554 0.015 0.000 2.746 42 T HA -0.361 4.130 4.350 0.234 0.000 0.267 42 T C 2.917 177.638 174.700 0.036 0.000 1.039 42 T CA 4.602 66.778 62.100 0.126 0.000 1.142 42 T CB -0.146 68.800 68.868 0.130 0.000 0.866 42 T HN 0.162 8.353 8.240 -0.081 0.000 0.444 43 Q N 0.589 120.373 119.800 -0.026 0.000 2.119 43 Q HA -0.240 4.098 4.340 -0.004 0.000 0.201 43 Q C 1.763 177.749 176.000 -0.023 0.000 0.972 43 Q CA 2.845 58.630 55.803 -0.030 0.000 0.847 43 Q CB 0.263 28.964 28.738 -0.061 0.000 0.903 43 Q HN -0.189 8.045 8.270 -0.060 0.000 0.433 44 V N -9.803 110.079 119.914 -0.053 0.000 3.380 44 V HA -0.004 4.127 4.120 0.018 0.000 0.268 44 V C 0.276 176.382 176.094 0.020 0.000 1.168 44 V CA 0.089 62.382 62.300 -0.012 0.000 1.156 44 V CB -0.037 31.765 31.823 -0.035 0.000 0.785 44 V HN -0.762 7.366 8.190 -0.104 0.000 0.487 45 G N -1.104 107.715 108.800 0.032 0.000 2.160 45 G HA2 -0.413 3.640 3.960 0.053 0.000 0.244 45 G HA3 -0.413 3.568 3.960 0.036 0.000 0.244 45 G C -0.734 174.204 174.900 0.064 0.000 1.022 45 G CA 0.049 45.178 45.100 0.047 0.000 0.741 45 G HN -0.511 7.605 8.290 0.028 0.191 0.508 46 A N -0.202 122.672 122.820 0.091 0.000 2.371 46 A HA -0.007 4.499 4.320 0.083 -0.136 0.257 46 A C -0.864 176.834 177.584 0.191 0.000 1.089 46 A CA -0.566 51.544 52.037 0.122 0.000 0.794 46 A CB 0.739 19.803 19.000 0.108 0.000 1.029 46 A HN -0.223 7.980 8.150 0.088 0.000 0.488 47 S N 4.846 120.620 115.700 0.123 0.000 2.489 47 S HA 0.188 4.646 4.470 -0.019 0.000 0.277 47 S C -1.689 172.994 174.600 0.139 0.000 1.230 47 S CA 0.385 58.620 58.200 0.058 0.000 1.053 47 S CB 0.805 64.012 63.200 0.011 0.000 0.955 47 S HN 0.062 8.304 8.310 0.093 0.124 0.488 48 Y N -1.008 119.279 120.300 -0.023 0.000 2.625 48 Y HA 0.310 4.978 4.550 -0.027 -0.134 0.338 48 Y C -2.309 173.563 175.900 -0.047 0.000 1.123 48 Y CA -2.178 55.903 58.100 -0.031 0.000 1.046 48 Y CB 2.216 40.658 38.460 -0.031 0.000 1.299 48 Y HN -0.252 7.819 8.280 -0.349 0.000 0.464 49 K N 0.244 120.693 120.400 0.082 0.000 2.221 49 K HA 0.426 4.689 4.320 -0.094 0.000 0.243 49 K C -2.292 174.331 176.600 0.039 0.000 0.968 49 K CA -1.798 54.476 56.287 -0.022 0.000 0.846 49 K CB 3.180 35.639 32.500 -0.069 0.000 1.141 49 K HN 0.711 8.938 8.250 0.145 0.110 0.434 50 V N 2.023 121.922 119.914 -0.025 0.000 2.876 50 V HA 0.409 4.662 4.120 -0.047 -0.161 0.312 50 V C -0.729 175.302 176.094 -0.105 0.000 1.085 50 V CA -1.494 60.789 62.300 -0.028 0.000 0.945 50 V CB 3.085 34.945 31.823 0.060 0.000 1.017 50 V HN 0.099 8.254 8.190 -0.059 0.000 0.428 51 V N 6.281 126.111 119.914 -0.141 0.000 2.380 51 V HA 0.246 4.338 4.120 -0.046 0.000 0.268 51 V C -1.151 174.957 176.094 0.023 0.000 1.008 51 V CA -0.964 61.288 62.300 -0.080 0.000 0.823 51 V CB 1.318 33.042 31.823 -0.164 0.000 1.053 51 V HN 0.829 8.931 8.190 -0.146 0.000 0.446 52 E N 7.576 127.793 120.200 0.028 0.000 1.858 52 E HA -0.101 4.321 4.350 0.040 -0.047 0.267 52 E C 0.852 177.491 176.600 0.064 0.000 1.215 52 E CA 0.041 56.467 56.400 0.042 0.000 0.952 52 E CB -1.151 28.569 29.700 0.033 0.000 1.058 52 E HN 0.550 8.918 8.360 0.014 0.000 0.407 53 L N 5.020 126.297 121.223 0.089 0.000 2.127 53 L HA -0.468 3.939 4.340 0.112 0.000 0.211 53 L C 1.461 178.379 176.870 0.081 0.000 1.089 53 L CA 3.538 58.439 54.840 0.102 0.000 0.757 53 L CB -0.452 41.677 42.059 0.118 0.000 0.899 53 L HN 0.453 8.650 8.230 0.098 0.092 0.434 54 D N -4.504 115.943 120.400 0.079 0.000 2.218 54 D HA -0.244 4.450 4.640 0.090 0.000 0.204 54 D C 1.253 177.599 176.300 0.076 0.000 0.976 54 D CA 2.662 56.716 54.000 0.091 0.000 0.853 54 D CB 0.052 40.931 40.800 0.131 0.000 0.939 54 D HN 0.293 8.686 8.370 0.071 0.020 0.481 55 E N -3.291 116.949 120.200 0.066 0.000 2.400 55 E HA 0.030 4.410 4.350 0.051 0.000 0.195 55 E C -0.080 176.547 176.600 0.045 0.000 1.012 55 E CA -0.104 56.327 56.400 0.052 0.000 0.875 55 E CB 1.085 30.813 29.700 0.046 0.000 0.859 55 E HN -0.304 7.951 8.360 0.065 0.144 0.498 56 L N 0.467 121.721 121.223 0.051 0.000 2.453 56 L HA 0.032 4.397 4.340 0.040 0.000 0.272 56 L C 1.423 178.318 176.870 0.041 0.000 1.182 56 L CA 0.204 55.073 54.840 0.048 0.000 0.858 56 L CB 0.981 43.080 42.059 0.066 0.000 1.120 56 L HN -0.914 7.227 8.230 0.060 0.126 0.474 57 S N 5.621 121.340 115.700 0.032 0.000 2.465 57 S HA -0.212 4.273 4.470 0.025 0.000 0.241 57 S C -0.284 174.331 174.600 0.024 0.000 1.000 57 S CA 2.371 60.587 58.200 0.025 0.000 0.964 57 S CB 0.102 63.313 63.200 0.019 0.000 0.763 57 S HN 0.360 8.688 8.310 0.030 0.000 0.512 58 D N -1.046 119.371 120.400 0.029 0.000 2.620 58 D HA 0.223 4.875 4.640 0.020 0.000 0.260 58 D C 0.437 176.757 176.300 0.034 0.000 1.367 58 D CA -0.940 53.075 54.000 0.025 0.000 0.805 58 D CB -0.658 40.153 40.800 0.017 0.000 1.096 58 D HN -0.482 7.862 8.370 0.036 0.048 0.488 59 G N 0.501 109.328 108.800 0.045 0.000 2.574 59 G HA2 -0.463 3.541 3.960 0.073 0.000 0.220 59 G HA3 -0.463 3.705 3.960 0.061 -0.172 0.220 59 G C 0.744 175.675 174.900 0.052 0.000 1.173 59 G CA 2.673 47.808 45.100 0.059 0.000 0.772 59 G HN -0.035 8.125 8.290 0.043 0.155 0.585 60 S N 2.460 118.186 115.700 0.042 0.000 2.368 60 S HA -0.427 4.069 4.470 0.043 0.000 0.225 60 S C 2.374 176.990 174.600 0.027 0.000 1.030 60 S CA 3.313 61.535 58.200 0.037 0.000 0.999 60 S CB -0.374 62.845 63.200 0.032 0.000 0.844 60 S HN 0.146 8.480 8.310 0.040 0.000 0.459 61 Q N 1.708 121.519 119.800 0.018 0.000 2.172 61 Q HA -0.202 4.139 4.340 0.002 0.000 0.200 61 Q C 2.300 178.302 176.000 0.003 0.000 0.964 61 Q CA 2.613 58.418 55.803 0.004 0.000 0.855 61 Q CB 0.010 28.744 28.738 -0.007 0.000 0.918 61 Q HN -0.583 7.699 8.270 0.020 0.000 0.444 62 L N 0.977 122.209 121.223 0.015 0.000 2.017 62 L HA -0.331 4.007 4.340 -0.004 0.000 0.208 62 L C 1.808 178.682 176.870 0.007 0.000 1.073 62 L CA 2.913 57.762 54.840 0.015 0.000 0.745 62 L CB -0.946 41.144 42.059 0.053 0.000 0.894 62 L HN 0.356 8.600 8.230 0.024 0.000 0.432 63 Q N -0.967 118.850 119.800 0.029 0.000 2.084 63 Q HA -0.461 3.888 4.340 0.015 0.000 0.202 63 Q C 2.204 178.224 176.000 0.033 0.000 0.978 63 Q CA 3.943 59.764 55.803 0.030 0.000 0.844 63 Q CB 0.019 28.785 28.738 0.046 0.000 0.898 63 Q HN 0.718 8.905 8.270 0.041 0.108 0.426 64 S N 0.697 116.417 115.700 0.033 0.000 2.382 64 S HA -0.373 4.128 4.470 0.051 0.000 0.228 64 S C 1.898 176.540 174.600 0.072 0.000 1.027 64 S CA 3.802 62.028 58.200 0.042 0.000 0.991 64 S CB -0.619 62.593 63.200 0.020 0.000 0.823 64 S HN -0.096 8.159 8.310 0.027 0.071 0.469 65 A N 2.588 125.438 122.820 0.050 0.000 1.902 65 A HA -0.295 4.085 4.320 0.100 0.000 0.217 65 A C 1.551 179.271 177.584 0.227 0.000 1.181 65 A CA 3.092 55.188 52.037 0.098 0.000 0.623 65 A CB -0.643 18.360 19.000 0.005 0.000 0.818 65 A HN 0.257 8.238 8.150 0.019 0.180 0.443 66 L N -1.549 119.749 121.223 0.125 0.000 2.012 66 L HA -0.370 4.123 4.340 0.255 0.000 0.210 66 L C 2.584 179.532 176.870 0.129 0.000 1.073 66 L CA 2.830 57.739 54.840 0.115 0.000 0.748 66 L CB -1.462 40.555 42.059 -0.069 0.000 0.891 66 L HN 0.121 8.374 8.230 0.038 0.000 0.431 67 A N -0.322 122.559 122.820 0.102 0.000 1.865 67 A HA -0.385 4.047 4.320 0.044 -0.085 0.217 67 A C 1.830 179.488 177.584 0.122 0.000 1.191 67 A CA 3.083 55.171 52.037 0.084 0.000 0.623 67 A CB -0.706 18.336 19.000 0.070 0.000 0.826 67 A HN 0.443 8.643 8.150 0.083 0.000 0.444 68 H N -0.267 118.852 119.070 0.081 0.000 2.352 68 H HA -0.294 4.301 4.556 0.065 0.000 0.299 68 H C 1.711 177.141 175.328 0.171 0.000 1.097 68 H CA 3.470 59.574 56.048 0.093 0.000 1.311 68 H CB 0.135 29.938 29.762 0.067 0.000 1.377 68 H HN -0.196 8.249 8.280 0.275 0.000 0.504 69 W N 1.004 122.218 121.300 -0.142 0.000 2.443 69 W HA -0.063 4.370 4.660 -0.379 0.000 0.296 69 W C 1.554 178.003 176.519 -0.116 0.000 1.202 69 W CA 1.811 59.053 57.345 -0.171 0.000 1.312 69 W CB 0.588 30.064 29.460 0.027 0.000 1.120 69 W HN 0.369 8.805 8.180 0.427 0.000 0.536 70 T N -6.456 108.074 114.554 -0.040 0.000 2.990 70 T HA 0.111 4.273 4.350 -0.314 0.000 0.250 70 T C 1.351 175.974 174.700 -0.129 0.000 1.041 70 T CA 0.531 62.505 62.100 -0.210 0.000 1.010 70 T CB 2.426 71.130 68.868 -0.273 0.000 1.003 70 T HN -0.167 8.113 8.240 0.066 0.000 0.499 71 G N 2.449 111.209 108.800 -0.067 0.000 2.168 71 G HA2 -0.347 3.657 3.960 -0.028 0.000 0.257 71 G HA3 -0.347 3.577 3.960 -0.061 0.000 0.257 71 G C -0.754 174.115 174.900 -0.052 0.000 0.997 71 G CA 0.518 45.587 45.100 -0.051 0.000 0.708 71 G HN -0.053 8.218 8.290 -0.032 0.000 0.520 72 R N -1.010 119.456 120.500 -0.056 0.000 2.638 72 R HA 0.304 4.613 4.340 -0.052 0.000 0.261 72 R C -0.476 175.804 176.300 -0.034 0.000 1.515 72 R CA -1.360 54.704 56.100 -0.059 0.000 1.623 72 R CB 0.345 30.587 30.300 -0.096 0.000 1.347 72 R HN -0.704 7.481 8.270 -0.057 0.051 0.705 73 G N -0.516 108.278 108.800 -0.010 0.000 2.625 73 G HA2 -0.122 3.847 3.960 0.016 0.000 0.214 73 G HA3 -0.122 3.849 3.960 0.020 0.000 0.214 73 G C 0.159 175.063 174.900 0.008 0.000 1.132 73 G CA 0.047 45.153 45.100 0.010 0.000 0.782 73 G HN 0.167 8.452 8.290 -0.008 0.000 0.538 74 T N -2.469 112.079 114.554 -0.010 0.000 2.734 74 T HA -0.084 4.261 4.350 -0.008 0.000 0.314 74 T C -0.701 173.997 174.700 -0.004 0.000 1.057 74 T CA -0.308 61.781 62.100 -0.019 0.000 1.047 74 T CB 0.863 69.698 68.868 -0.054 0.000 0.991 74 T HN -0.822 7.326 8.240 -0.024 0.079 0.540 75 V N -5.037 114.870 119.914 -0.011 0.000 2.914 75 V HA 0.327 4.544 4.120 0.043 -0.070 0.314 75 V C -1.424 174.661 176.094 -0.016 0.000 1.084 75 V CA -4.434 57.873 62.300 0.011 0.000 0.963 75 V CB 0.254 32.089 31.823 0.019 0.000 1.025 75 V HN -0.004 8.169 8.190 -0.029 0.000 0.432 76 P HA 0.163 4.782 4.420 0.074 -0.154 0.272 76 P C -1.825 175.509 177.300 0.057 0.000 1.230 76 P CA -0.809 62.321 63.100 0.050 0.000 0.788 76 P CB 1.643 33.367 31.700 0.041 0.000 0.949 77 N N 0.657 119.445 118.700 0.147 0.000 2.399 77 N HA 0.346 5.278 4.740 0.055 -0.159 0.284 77 N C -1.603 174.093 175.510 0.311 0.000 1.025 77 N CA -0.867 52.286 53.050 0.171 0.000 0.885 77 N CB 3.014 41.614 38.487 0.188 0.000 1.339 77 N HN 0.251 8.760 8.380 0.214 0.000 0.487 78 V N 4.820 124.831 119.914 0.161 0.000 2.628 78 V HA 0.806 5.268 4.120 0.275 -0.177 0.306 78 V C -1.573 174.593 176.094 0.120 0.000 1.045 78 V CA -1.586 60.820 62.300 0.176 0.000 0.905 78 V CB 1.998 33.839 31.823 0.029 0.000 0.997 78 V HN 0.828 8.920 8.190 0.014 0.107 0.436 79 F N 4.843 124.814 119.950 0.034 0.000 2.551 79 F HA 0.719 5.390 4.527 -0.008 -0.150 0.316 79 F C -0.936 174.875 175.800 0.017 0.000 1.089 79 F CA -1.480 56.537 58.000 0.029 0.000 0.915 79 F CB 4.528 43.590 39.000 0.104 0.000 1.186 79 F HN 0.663 9.204 8.300 0.401 0.000 0.456 80 I N -0.831 119.833 120.570 0.157 0.000 2.619 80 I HA 0.516 4.933 4.170 0.120 -0.175 0.292 80 I C 0.558 176.741 176.117 0.109 0.000 1.100 80 I CA -1.064 60.300 61.300 0.106 0.000 1.043 80 I CB 4.025 42.052 38.000 0.046 0.000 1.239 80 I HN 0.773 9.047 8.210 0.107 0.000 0.420 81 G N 8.211 117.073 108.800 0.103 0.000 2.258 81 G HA2 -0.427 3.583 3.960 0.083 0.000 0.274 81 G HA3 -0.427 3.577 3.960 0.074 0.000 0.274 81 G C 0.392 175.370 174.900 0.131 0.000 1.021 81 G CA 1.069 46.226 45.100 0.095 0.000 0.798 81 G HN 1.075 9.318 8.290 0.096 0.105 0.507 82 G N -2.920 105.994 108.800 0.191 0.000 2.160 82 G HA2 -0.500 3.843 3.960 0.298 0.000 0.251 82 G HA3 -0.500 3.584 3.960 0.206 0.000 0.251 82 G C -1.126 173.978 174.900 0.341 0.000 1.008 82 G CA -0.036 45.221 45.100 0.262 0.000 0.724 82 G HN 0.410 8.795 8.290 0.194 0.021 0.514 83 K N 0.126 120.689 120.400 0.271 0.000 2.378 83 K HA 0.267 4.684 4.320 0.162 0.000 0.252 83 K C -1.499 174.994 176.600 -0.179 0.000 0.931 83 K CA -1.488 54.863 56.287 0.107 0.000 0.794 83 K CB 2.506 35.024 32.500 0.031 0.000 1.181 83 K HN -0.379 7.845 8.250 0.222 0.159 0.425 84 Q N 6.402 125.793 119.800 -0.683 0.000 2.332 84 Q HA -0.168 2.980 4.340 -2.164 -0.107 0.263 84 Q C -0.667 174.958 176.000 -0.625 0.000 0.979 84 Q CA 1.492 56.475 55.803 -1.366 0.000 0.885 84 Q CB 0.236 28.050 28.738 -1.541 0.000 1.218 84 Q HN 0.570 8.552 8.270 -0.480 0.000 0.405 85 I N 4.249 124.519 120.570 -0.501 0.000 3.443 85 I HA 0.397 4.433 4.170 -0.223 0.000 0.277 85 I C -0.035 175.942 176.117 -0.233 0.000 1.169 85 I CA -0.815 60.326 61.300 -0.265 0.000 1.419 85 I CB 0.976 38.879 38.000 -0.160 0.000 1.331 85 I HN 0.958 8.810 8.210 -0.597 0.000 0.458 86 G N -3.924 104.733 108.800 -0.240 0.000 2.534 86 G HA2 0.006 3.855 3.960 -0.186 0.000 0.142 86 G HA3 0.006 3.886 3.960 -0.134 0.000 0.142 86 G C -2.520 172.305 174.900 -0.125 0.000 1.178 86 G CA 0.029 45.026 45.100 -0.170 0.000 1.037 86 G HN -0.723 7.400 8.290 -0.277 0.000 0.474 87 G N -1.714 107.032 108.800 -0.090 0.000 3.166 87 G HA2 0.784 4.775 3.960 -0.037 0.000 0.267 87 G HA3 0.784 4.749 3.960 -0.075 -0.050 0.267 87 G C -0.107 174.763 174.900 -0.051 0.000 1.256 87 G CA -0.735 44.327 45.100 -0.063 0.000 0.859 87 G HN -0.130 8.105 8.290 -0.091 0.000 0.590 88 C N -0.527 118.748 119.300 -0.041 0.000 2.367 88 C HA -0.419 4.047 4.460 0.009 0.000 0.276 88 C C 1.450 176.443 174.990 0.005 0.000 1.195 88 C CA 3.876 62.898 59.018 0.006 0.000 1.756 88 C CB -0.318 27.472 27.740 0.084 0.000 2.046 88 C HN 0.336 8.532 8.230 -0.057 0.000 0.453 89 D N 0.070 120.456 120.400 -0.024 0.000 2.144 89 D HA -0.288 4.366 4.640 0.023 0.000 0.199 89 D C 1.202 177.492 176.300 -0.016 0.000 0.984 89 D CA 3.820 57.813 54.000 -0.012 0.000 0.834 89 D CB -0.238 40.538 40.800 -0.040 0.000 0.955 89 D HN 0.341 8.667 8.370 -0.073 0.000 0.465 90 T N 2.026 116.558 114.554 -0.037 0.000 2.674 90 T HA -0.329 3.999 4.350 -0.036 0.000 0.265 90 T C 1.844 176.531 174.700 -0.022 0.000 1.039 90 T CA 4.888 66.964 62.100 -0.039 0.000 1.150 90 T CB -0.303 68.526 68.868 -0.065 0.000 0.864 90 T HN -0.832 7.368 8.240 -0.052 0.009 0.427 91 V N -1.007 118.894 119.914 -0.021 0.000 2.548 91 V HA -0.324 3.792 4.120 -0.006 0.000 0.249 91 V C 1.584 177.696 176.094 0.030 0.000 1.055 91 V CA 3.784 66.079 62.300 -0.009 0.000 1.065 91 V CB -0.679 31.122 31.823 -0.036 0.000 0.681 91 V HN -0.130 8.041 8.190 -0.030 0.000 0.462 92 V N 1.510 121.443 119.914 0.032 0.000 2.343 92 V HA -0.520 3.660 4.120 0.100 0.000 0.247 92 V C 1.946 178.084 176.094 0.073 0.000 1.051 92 V CA 4.762 67.103 62.300 0.069 0.000 1.036 92 V CB -1.046 30.811 31.823 0.057 0.000 0.654 92 V HN 0.245 8.445 8.190 0.017 0.000 0.451 93 E N 0.535 120.756 120.200 0.034 0.000 2.051 93 E HA -0.469 3.889 4.350 0.014 0.000 0.192 93 E C 2.185 178.793 176.600 0.013 0.000 0.991 93 E CA 3.840 60.249 56.400 0.015 0.000 0.799 93 E CB -0.084 29.615 29.700 -0.002 0.000 0.748 93 E HN 0.187 8.560 8.360 0.022 0.000 0.449 94 K N -1.927 118.484 120.400 0.019 0.000 2.147 94 K HA -0.356 3.962 4.320 -0.002 0.000 0.205 94 K C 2.324 178.950 176.600 0.044 0.000 1.049 94 K CA 3.294 59.591 56.287 0.017 0.000 0.936 94 K CB -0.156 32.350 32.500 0.010 0.000 0.722 94 K HN 0.079 8.338 8.250 0.015 0.000 0.446 95 H N 0.687 119.745 119.070 -0.020 0.000 2.326 95 H HA -0.268 4.278 4.556 -0.016 0.000 0.301 95 H C 2.853 178.173 175.328 -0.013 0.000 1.081 95 H CA 3.525 59.563 56.048 -0.017 0.000 1.334 95 H CB -0.038 29.713 29.762 -0.018 0.000 1.385 95 H HN 0.158 8.339 8.280 0.154 0.191 0.504 96 Q N -0.199 119.528 119.800 -0.122 0.000 2.124 96 Q HA -0.260 3.929 4.340 -0.252 0.000 0.202 96 Q C 2.230 178.153 176.000 -0.128 0.000 0.977 96 Q CA 2.780 58.491 55.803 -0.153 0.000 0.850 96 Q CB 0.068 28.775 28.738 -0.051 0.000 0.901 96 Q HN -0.020 8.262 8.270 0.020 0.000 0.429 97 R N -3.433 117.019 120.500 -0.080 0.000 2.323 97 R HA -0.068 4.237 4.340 -0.058 0.000 0.198 97 R C -0.220 176.039 176.300 -0.068 0.000 0.988 97 R CA -0.186 55.878 56.100 -0.060 0.000 1.041 97 R CB -0.148 30.131 30.300 -0.036 0.000 0.926 97 R HN -0.039 8.199 8.270 -0.053 0.000 0.476 98 N N -1.609 117.028 118.700 -0.105 0.000 2.710 98 N HA -0.379 4.371 4.740 -0.109 -0.075 0.249 98 N C -0.692 174.800 175.510 -0.031 0.000 1.059 98 N CA 1.238 54.237 53.050 -0.084 0.000 0.720 98 N CB -1.190 37.248 38.487 -0.082 0.000 0.983 98 N HN -0.091 7.976 8.380 -0.159 0.218 0.544 99 E N -2.506 117.684 120.200 -0.016 0.000 2.372 99 E HA -0.027 4.319 4.350 -0.006 0.000 0.201 99 E C 0.640 177.248 176.600 0.013 0.000 0.938 99 E CA 0.404 56.802 56.400 -0.004 0.000 0.944 99 E CB 0.692 30.385 29.700 -0.011 0.000 0.937 99 E HN 0.147 8.475 8.360 -0.021 0.019 0.495 100 L N 1.384 122.628 121.223 0.034 0.000 2.083 100 L HA -0.262 4.093 4.340 0.026 0.000 0.209 100 L C 1.073 177.975 176.870 0.054 0.000 1.083 100 L CA 3.374 58.244 54.840 0.050 0.000 0.752 100 L CB -0.281 41.832 42.059 0.090 0.000 0.899 100 L HN -0.189 7.957 8.230 0.038 0.107 0.433 101 L N -1.396 119.868 121.223 0.069 0.000 1.976 101 L HA -0.187 4.192 4.340 0.065 0.000 0.209 101 L C -0.560 176.331 176.870 0.035 0.000 1.071 101 L CA 5.285 60.160 54.840 0.060 0.000 0.746 101 L CB -3.230 38.867 42.059 0.063 0.000 0.890 101 L HN 0.149 8.424 8.230 0.075 0.000 0.432 102 P HA -0.277 4.153 4.420 0.016 0.000 0.216 102 P C 1.981 179.291 177.300 0.017 0.000 1.157 102 P CA 3.292 66.402 63.100 0.016 0.000 0.880 102 P CB -0.473 31.232 31.700 0.008 0.000 0.791 103 L N -2.594 118.639 121.223 0.016 0.000 2.046 103 L HA -0.265 4.082 4.340 0.012 0.000 0.208 103 L C 1.816 178.699 176.870 0.021 0.000 1.077 103 L CA 3.195 58.044 54.840 0.014 0.000 0.747 103 L CB -0.302 41.761 42.059 0.008 0.000 0.896 103 L HN -0.703 7.537 8.230 0.016 0.000 0.432 104 L N -1.702 119.537 121.223 0.026 0.000 2.093 104 L HA -0.518 3.842 4.340 0.033 0.000 0.208 104 L C 2.321 179.210 176.870 0.031 0.000 1.085 104 L CA 3.260 58.118 54.840 0.031 0.000 0.755 104 L CB -0.638 41.441 42.059 0.033 0.000 0.904 104 L HN 0.249 8.496 8.230 0.027 0.000 0.435 105 Q N -1.041 118.775 119.800 0.028 0.000 2.119 105 Q HA -0.283 4.073 4.340 0.026 0.000 0.201 105 Q C 3.347 179.360 176.000 0.023 0.000 0.972 105 Q CA 2.976 58.794 55.803 0.025 0.000 0.847 105 Q CB -0.231 28.520 28.738 0.022 0.000 0.903 105 Q HN 0.363 8.649 8.270 0.028 0.000 0.433 106 D N 1.234 121.646 120.400 0.021 0.000 2.144 106 D HA -0.205 4.446 4.640 0.019 0.000 0.200 106 D C 1.061 177.377 176.300 0.025 0.000 0.978 106 D CA 2.453 56.466 54.000 0.021 0.000 0.833 106 D CB 0.070 40.880 40.800 0.018 0.000 0.961 106 D HN 0.002 8.385 8.370 0.021 0.000 0.470 107 A N -3.556 119.282 122.820 0.030 0.000 2.239 107 A HA -0.061 4.281 4.320 0.037 0.000 0.209 107 A C -0.528 177.077 177.584 0.034 0.000 1.171 107 A CA -0.029 52.030 52.037 0.036 0.000 0.768 107 A CB -0.288 18.738 19.000 0.043 0.000 0.790 107 A HN -0.346 7.749 8.150 0.029 0.072 0.478 108 A N -4.358 118.480 122.820 0.029 0.000 2.798 108 A HA -0.361 4.058 4.320 0.025 -0.084 0.282 108 A C 0.008 177.610 177.584 0.031 0.000 1.464 108 A CA 1.133 53.186 52.037 0.027 0.000 0.844 108 A CB -2.081 16.932 19.000 0.023 0.000 1.006 108 A HN -0.453 7.484 8.150 0.028 0.230 0.577 109 A N -4.390 118.453 122.820 0.038 0.000 1.897 109 A HA -0.177 4.170 4.320 0.046 0.000 0.215 109 A C -0.122 177.490 177.584 0.047 0.000 1.181 109 A CA 1.923 53.989 52.037 0.048 0.000 0.620 109 A CB 0.561 19.596 19.000 0.059 0.000 0.821 109 A HN 0.025 8.164 8.150 0.038 0.034 0.443 110 T N -1.904 112.675 114.554 0.041 0.000 2.727 110 T HA 0.175 4.752 4.350 0.042 -0.202 0.295 110 T C 0.678 175.395 174.700 0.029 0.000 0.915 110 T CA -1.114 61.008 62.100 0.037 0.000 1.066 110 T CB 0.185 69.075 68.868 0.036 0.000 0.891 110 T HN -0.871 7.392 8.240 0.038 0.000 0.516 111 A N 6.784 129.619 122.820 0.025 0.000 2.216 111 A HA -0.229 4.101 4.320 0.017 0.000 0.214 111 A C 0.378 177.972 177.584 0.017 0.000 1.160 111 A CA 1.665 53.713 52.037 0.018 0.000 0.725 111 A CB -0.458 18.550 19.000 0.013 0.000 0.784 111 A HN 0.497 8.663 8.150 0.027 0.000 0.472 112 K N -3.313 117.099 120.400 0.020 0.000 2.127 112 K HA -0.270 4.060 4.320 0.016 0.000 0.208 112 K C 0.397 177.006 176.600 0.016 0.000 1.047 112 K CA 1.923 58.221 56.287 0.018 0.000 0.927 112 K CB 0.091 32.604 32.500 0.022 0.000 0.716 112 K HN -0.124 8.065 8.250 0.023 0.075 0.450 113 N N -2.947 115.763 118.700 0.017 0.000 2.653 113 N HA 0.322 5.070 4.740 0.013 0.000 0.261 113 N C -1.913 173.606 175.510 0.015 0.000 1.216 113 N CA -2.198 50.860 53.050 0.015 0.000 0.784 113 N CB 0.948 39.444 38.487 0.015 0.000 1.327 113 N HN -0.695 7.673 8.380 0.019 0.023 0.539 114 P HA 0.175 4.605 4.420 0.015 0.000 0.245 114 P C -0.949 176.359 177.300 0.013 0.000 1.212 114 P CA 0.642 63.750 63.100 0.013 0.000 0.774 114 P CB 0.160 31.867 31.700 0.011 0.000 0.999 115 A N -2.004 120.823 122.820 0.012 0.000 2.564 115 A HA 0.138 4.465 4.320 0.012 0.000 0.279 115 A C -1.387 176.204 177.584 0.012 0.000 1.232 115 A CA -0.467 51.577 52.037 0.011 0.000 0.950 115 A CB 0.662 19.668 19.000 0.010 0.000 1.138 115 A HN -0.339 8.021 8.150 0.012 -0.202 0.526 116 Q N -3.826 115.983 119.800 0.014 0.000 3.166 116 Q HA -0.560 4.006 4.340 0.016 -0.216 0.025 116 Q C -0.563 175.444 176.000 0.012 0.000 1.692 116 Q CA -0.031 55.781 55.803 0.014 0.000 0.233 116 Q CB -0.907 27.839 28.738 0.014 0.000 1.400 116 Q HN -0.471 7.743 8.270 0.015 0.065 0.320 117 L N 0.000 121.230 121.223 0.012 0.000 2.949 117 L HA 0.000 4.346 4.340 0.011 0.000 0.249 117 L CA 0.000 54.846 54.840 0.010 0.000 0.813 117 L CB 0.000 42.065 42.059 0.010 0.000 0.961 117 L HN 0.000 8.238 8.230 0.013 0.000 0.502