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 2g5m_1_B DATA FIRST_RESID 1 DATA SEQUENCE GHMELFPVEL EKDSEGLGIS IIGMGAGADM GLEKLGIFVK TVTEGGAAHR DATA SEQUENCE DGRIQVNDLL VEVDGTSLVG VTQSFAASVL RNTKGRVRFM IGRERPGEQS DATA SEQUENCE EVAQLIQQTL EQE 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 3.994 3.960 0.056 0.000 0.244 1 G C 0.000 175.006 174.900 0.176 0.000 0.946 1 G CA 0.000 45.165 45.100 0.109 0.000 0.502 2 H N -2.207 116.877 119.070 0.024 0.000 2.950 2 H HA 0.106 4.672 4.556 0.017 0.000 0.307 2 H C -2.186 173.158 175.328 0.028 0.000 1.403 2 H CA -0.542 55.520 56.048 0.023 0.000 1.145 2 H CB 1.555 31.332 29.762 0.024 0.000 1.844 2 H HN -0.025 8.205 8.280 -0.083 0.000 0.515 3 M N 1.334 120.941 119.600 0.011 0.000 2.157 3 M HA 0.180 4.749 4.480 -0.135 -0.169 0.354 3 M C 0.166 176.480 176.300 0.025 0.000 1.170 3 M CA -0.357 54.908 55.300 -0.058 0.000 1.060 3 M CB 1.246 33.835 32.600 -0.018 0.000 1.615 3 M HN 0.252 8.623 8.290 0.135 0.000 0.460 4 E N 4.718 124.882 120.200 -0.060 0.000 1.944 4 E HA 0.051 4.606 4.350 0.340 0.000 0.272 4 E C -0.711 175.859 176.600 -0.051 0.000 1.195 4 E CA -0.668 55.809 56.400 0.128 0.000 0.926 4 E CB -0.105 29.773 29.700 0.296 0.000 1.051 4 E HN 0.541 8.824 8.360 -0.129 0.000 0.404 5 L N 5.504 126.738 121.223 0.019 0.000 2.404 5 L HA 0.413 4.877 4.340 -0.229 -0.262 0.277 5 L C 0.045 176.931 176.870 0.027 0.000 1.184 5 L CA -1.423 53.373 54.840 -0.074 0.000 1.013 5 L CB -1.954 40.098 42.059 -0.012 0.000 1.318 5 L HN -0.047 8.258 8.230 0.126 0.000 0.435 6 F N 2.638 122.626 119.950 0.062 0.000 2.480 6 F HA 0.602 5.162 4.527 0.054 0.000 0.329 6 F C -2.367 173.472 175.800 0.064 0.000 1.091 6 F CA -4.316 53.719 58.000 0.059 0.000 0.972 6 F CB 0.396 39.430 39.000 0.057 0.000 1.150 6 F HN 0.650 8.522 8.300 -0.679 0.020 0.467 7 P HA 0.485 5.227 4.420 0.156 -0.228 0.271 7 P C -0.958 176.498 177.300 0.260 0.000 1.226 7 P CA -0.515 62.705 63.100 0.200 0.000 0.765 7 P CB 0.399 32.167 31.700 0.115 0.000 0.835 8 V N 5.867 125.933 119.914 0.254 0.000 2.444 8 V HA 0.190 4.466 4.120 0.259 0.000 0.294 8 V C -1.737 174.442 176.094 0.143 0.000 1.022 8 V CA -1.316 61.161 62.300 0.295 0.000 0.850 8 V CB 2.609 34.707 31.823 0.457 0.000 0.992 8 V HN 0.967 9.181 8.190 0.222 0.110 0.426 9 E N 7.902 128.146 120.200 0.074 0.000 2.182 9 E HA 0.367 4.737 4.350 -0.234 -0.161 0.258 9 E C -1.668 174.950 176.600 0.029 0.000 0.879 9 E CA -1.650 54.718 56.400 -0.053 0.000 0.754 9 E CB 2.285 31.954 29.700 -0.051 0.000 1.162 9 E HN 0.290 8.714 8.360 0.107 0.000 0.419 10 L N 5.678 126.929 121.223 0.047 0.000 2.358 10 L HA 0.318 4.719 4.340 0.102 0.000 0.268 10 L C -1.715 175.185 176.870 0.050 0.000 1.032 10 L CA -1.223 53.682 54.840 0.109 0.000 0.805 10 L CB 3.382 45.578 42.059 0.229 0.000 1.253 10 L HN 0.041 8.234 8.230 -0.061 0.000 0.452 11 E N -0.368 119.866 120.200 0.057 0.000 2.182 11 E HA 0.244 4.611 4.350 0.028 0.000 0.258 11 E C -0.862 175.769 176.600 0.051 0.000 0.879 11 E CA -1.659 54.764 56.400 0.039 0.000 0.754 11 E CB 0.918 30.633 29.700 0.024 0.000 1.162 11 E HN 0.103 8.505 8.360 0.070 0.000 0.419 12 K N 5.974 126.405 120.400 0.051 0.000 2.168 12 K HA -0.048 4.362 4.320 0.062 -0.053 0.258 12 K C -0.545 176.077 176.600 0.037 0.000 1.010 12 K CA -0.296 56.023 56.287 0.053 0.000 0.929 12 K CB 1.080 33.614 32.500 0.056 0.000 0.998 12 K HN -0.085 8.191 8.250 0.043 0.000 0.479 13 D N 0.677 121.098 120.400 0.035 0.000 2.478 13 D HA 0.095 4.749 4.640 0.024 0.000 0.274 13 D C 0.607 176.920 176.300 0.022 0.000 1.234 13 D CA -0.284 53.732 54.000 0.026 0.000 1.069 13 D CB 1.247 42.062 40.800 0.025 0.000 1.113 13 D HN -0.106 8.288 8.370 0.040 0.000 0.571 14 S N -1.698 114.012 115.700 0.017 0.000 2.447 14 S HA -0.172 4.306 4.470 0.014 0.000 0.233 14 S C 1.130 175.738 174.600 0.014 0.000 1.006 14 S CA 2.303 60.511 58.200 0.014 0.000 0.957 14 S CB 0.008 63.214 63.200 0.010 0.000 0.773 14 S HN 0.080 8.399 8.310 0.016 0.000 0.507 15 E N 0.248 120.457 120.200 0.016 0.000 2.047 15 E HA -0.020 4.337 4.350 0.012 0.000 0.191 15 E C 0.510 177.122 176.600 0.020 0.000 0.987 15 E CA 0.698 57.107 56.400 0.016 0.000 0.799 15 E CB 0.354 30.063 29.700 0.016 0.000 0.752 15 E HN -0.021 8.311 8.360 0.017 0.038 0.449 16 G N -2.889 105.927 108.800 0.027 0.000 2.348 16 G HA2 -0.242 3.789 3.960 0.036 0.000 0.199 16 G HA3 -0.242 3.736 3.960 0.031 0.000 0.199 16 G C -1.764 173.162 174.900 0.044 0.000 1.235 16 G CA -0.606 44.514 45.100 0.034 0.000 1.264 16 G HN -0.550 7.652 8.290 0.027 0.103 0.543 17 L N 0.748 122.000 121.223 0.047 0.000 2.440 17 L HA 0.278 4.658 4.340 0.067 0.000 0.262 17 L C -0.379 176.518 176.870 0.045 0.000 1.072 17 L CA -0.783 54.091 54.840 0.056 0.000 0.798 17 L CB 1.456 43.551 42.059 0.060 0.000 1.307 17 L HN 0.316 8.572 8.230 0.042 0.000 0.475 18 G N -0.969 107.862 108.800 0.051 0.000 4.079 18 G HA2 0.345 4.326 3.960 0.035 0.000 0.271 18 G HA3 0.345 4.336 3.960 0.052 0.000 0.271 18 G C -2.155 172.778 174.900 0.055 0.000 1.144 18 G CA -0.116 45.013 45.100 0.047 0.000 0.700 18 G HN 0.142 8.467 8.290 0.058 0.000 0.500 19 I N -5.241 115.353 120.570 0.040 0.000 3.434 19 I HA 0.862 5.217 4.170 0.047 -0.156 0.317 19 I C -2.522 173.608 176.117 0.021 0.000 1.230 19 I CA -2.445 58.876 61.300 0.034 0.000 0.918 19 I CB 4.291 42.301 38.000 0.015 0.000 1.337 19 I HN -0.516 7.713 8.210 0.031 0.000 0.482 20 S N -2.153 113.557 115.700 0.017 0.000 2.596 20 S HA 0.474 4.950 4.470 0.010 0.000 0.270 20 S C -1.854 172.753 174.600 0.012 0.000 1.155 20 S CA -1.157 57.052 58.200 0.014 0.000 0.827 20 S CB 3.328 66.540 63.200 0.021 0.000 1.130 20 S HN 0.126 8.448 8.310 0.020 0.000 0.467 21 I N -4.049 116.529 120.570 0.013 0.000 3.002 21 I HA 0.928 5.317 4.170 0.027 -0.203 0.310 21 I C -2.315 173.822 176.117 0.035 0.000 1.087 21 I CA -2.215 59.096 61.300 0.019 0.000 1.017 21 I CB 4.056 42.055 38.000 -0.003 0.000 1.226 21 I HN 0.026 8.244 8.210 0.014 0.000 0.443 22 I N -0.831 119.772 120.570 0.056 0.000 2.656 22 I HA 0.359 4.724 4.170 0.043 -0.169 0.292 22 I C -1.876 174.287 176.117 0.077 0.000 1.144 22 I CA -2.302 59.035 61.300 0.061 0.000 1.038 22 I CB 4.804 42.841 38.000 0.062 0.000 1.244 22 I HN 0.526 8.779 8.210 0.071 0.000 0.420 23 G N 7.950 116.783 108.800 0.055 0.000 2.519 23 G HA2 0.166 4.153 3.960 0.046 0.000 0.306 23 G HA3 0.166 4.146 3.960 0.035 0.000 0.306 23 G C -1.067 173.875 174.900 0.070 0.000 0.965 23 G CA 0.059 45.190 45.100 0.052 0.000 1.291 23 G HN 0.086 8.637 8.290 0.043 -0.236 0.450 24 M N 4.713 124.389 119.600 0.126 0.000 2.849 24 M HA 0.498 5.023 4.480 0.076 0.000 0.299 24 M C -0.099 176.282 176.300 0.136 0.000 1.223 24 M CA -1.624 53.756 55.300 0.134 0.000 0.856 24 M CB 3.155 35.857 32.600 0.169 0.000 1.680 24 M HN 0.481 8.870 8.290 0.165 0.000 0.506 25 G N -1.701 107.166 108.800 0.111 0.000 2.570 25 G HA2 -0.147 3.874 3.960 0.101 0.000 0.686 25 G HA3 -0.147 3.865 3.960 0.086 0.000 0.686 25 G C -2.668 172.256 174.900 0.041 0.000 1.257 25 G CA -0.476 44.677 45.100 0.089 0.000 0.846 25 G HN 0.088 8.427 8.290 0.081 0.000 0.627 26 A N -0.570 122.267 122.820 0.028 0.000 2.488 26 A HA 0.469 4.795 4.320 0.010 0.000 0.298 26 A C -2.005 175.582 177.584 0.006 0.000 1.044 26 A CA -0.522 51.523 52.037 0.013 0.000 0.693 26 A CB 1.726 20.732 19.000 0.010 0.000 1.272 26 A HN 0.303 8.473 8.150 0.033 0.000 0.402 27 G N -1.042 107.758 108.800 -0.001 0.000 2.614 27 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.223 27 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.223 27 G C -2.074 172.818 174.900 -0.013 0.000 1.171 27 G CA -0.438 44.659 45.100 -0.006 0.000 0.938 27 G HN 0.089 8.378 8.290 -0.001 0.000 0.561 28 A N 0.098 122.911 122.820 -0.012 0.000 2.915 28 A HA 0.000 4.305 4.320 -0.025 0.000 0.292 28 A C -0.806 176.768 177.584 -0.016 0.000 1.632 28 A CA -1.094 50.933 52.037 -0.017 0.000 1.337 28 A CB -0.866 18.126 19.000 -0.014 0.000 1.111 28 A HN 0.213 8.358 8.150 -0.008 0.000 0.569 29 D N 4.076 124.464 120.400 -0.019 0.000 2.363 29 D HA -0.114 4.519 4.640 -0.012 0.000 0.220 29 D C -0.478 175.812 176.300 -0.015 0.000 0.994 29 D CA 0.460 54.451 54.000 -0.016 0.000 0.890 29 D CB 0.237 41.026 40.800 -0.017 0.000 0.906 29 D HN -0.221 8.110 8.370 -0.024 0.025 0.530 30 M N -4.294 115.295 119.600 -0.018 0.000 3.691 30 M HA -0.492 4.077 4.480 -0.019 -0.100 0.163 30 M C -1.117 175.172 176.300 -0.018 0.000 1.457 30 M CA 0.486 55.776 55.300 -0.016 0.000 0.984 30 M CB -1.591 31.003 32.600 -0.010 0.000 1.313 30 M HN -0.355 7.838 8.290 -0.022 0.084 0.471 31 G N -0.774 108.011 108.800 -0.025 0.000 2.427 31 G HA2 -0.363 3.580 3.960 -0.028 0.000 0.193 31 G HA3 -0.363 3.586 3.960 -0.018 0.000 0.193 31 G C -1.704 173.179 174.900 -0.028 0.000 1.086 31 G CA 0.288 45.373 45.100 -0.024 0.000 0.818 31 G HN 0.604 9.287 8.290 -0.031 -0.411 0.490 32 L N -2.054 119.146 121.223 -0.038 0.000 1.243 32 L HA 0.059 4.375 4.340 -0.041 0.000 0.062 32 L C -1.280 175.559 176.870 -0.052 0.000 1.505 32 L CA 0.767 55.583 54.840 -0.039 0.000 1.129 32 L CB 0.188 42.231 42.059 -0.027 0.000 2.290 32 L HN -0.542 7.661 8.230 -0.045 0.000 0.443 33 E N -0.440 119.733 120.200 -0.046 0.000 2.966 33 E HA -0.364 4.286 4.350 -0.039 -0.324 0.153 33 E C -0.137 176.428 176.600 -0.057 0.000 1.949 33 E CA 0.826 57.195 56.400 -0.052 0.000 0.672 33 E CB -1.694 27.966 29.700 -0.067 0.000 1.072 33 E HN 0.176 8.514 8.360 -0.036 0.000 0.344 34 K N 1.054 121.431 120.400 -0.039 0.000 2.155 34 K HA 0.052 4.343 4.320 -0.049 0.000 0.240 34 K C -1.692 174.894 176.600 -0.024 0.000 1.193 34 K CA -0.247 56.020 56.287 -0.033 0.000 1.104 34 K CB -0.864 31.626 32.500 -0.016 0.000 1.558 34 K HN -0.105 8.128 8.250 -0.029 0.000 0.313 35 L N 1.022 122.216 121.223 -0.049 0.000 2.303 35 L HA 0.168 4.511 4.340 0.005 0.000 0.266 35 L C -0.444 176.379 176.870 -0.078 0.000 1.011 35 L CA -1.581 53.237 54.840 -0.037 0.000 0.818 35 L CB 3.446 45.474 42.059 -0.051 0.000 1.326 35 L HN -0.232 7.909 8.230 -0.074 0.044 0.435 36 G N 0.574 109.347 108.800 -0.046 0.000 2.805 36 G HA2 0.366 4.087 3.960 -0.399 0.000 0.283 36 G HA3 0.366 4.175 3.960 -0.252 0.000 0.283 36 G C -1.694 173.087 174.900 -0.199 0.000 1.508 36 G CA -0.277 44.668 45.100 -0.258 0.000 1.042 36 G HN 0.851 9.051 8.290 0.039 0.113 0.543 37 I N 6.581 126.986 120.570 -0.275 0.000 2.227 37 I HA 0.373 4.780 4.170 -0.013 -0.246 0.297 37 I C -0.856 175.144 176.117 -0.195 0.000 1.173 37 I CA -3.031 58.187 61.300 -0.137 0.000 1.356 37 I CB -2.501 35.441 38.000 -0.096 0.000 1.485 37 I HN 0.377 8.393 8.210 -0.323 0.000 0.604 38 F N 5.516 125.438 119.950 -0.047 0.000 2.378 38 F HA 0.070 4.642 4.527 -0.064 -0.083 0.319 38 F C 0.238 176.009 175.800 -0.047 0.000 1.155 38 F CA -0.224 57.746 58.000 -0.051 0.000 1.157 38 F CB 1.543 40.519 39.000 -0.041 0.000 1.252 38 F HN -0.489 7.945 8.300 0.263 0.023 0.550 39 V N -0.452 119.559 119.914 0.162 0.000 2.521 39 V HA -0.222 4.068 4.120 0.036 -0.149 0.286 39 V C -0.750 175.393 176.094 0.081 0.000 1.034 39 V CA 1.322 63.667 62.300 0.075 0.000 1.045 39 V CB -0.120 31.730 31.823 0.045 0.000 0.974 39 V HN 0.086 8.399 8.190 0.206 0.000 0.480 40 K N 7.604 128.036 120.400 0.054 0.000 2.166 40 K HA -0.047 4.299 4.320 0.043 0.000 0.201 40 K C 0.079 176.700 176.600 0.034 0.000 1.052 40 K CA 1.196 57.509 56.287 0.042 0.000 0.969 40 K CB 1.352 33.873 32.500 0.035 0.000 0.761 40 K HN 0.651 8.857 8.250 0.042 0.069 0.459 41 T N -3.695 110.882 114.554 0.038 0.000 2.749 41 T HA 0.075 4.453 4.350 0.046 0.000 0.310 41 T C -2.919 171.815 174.700 0.057 0.000 1.496 41 T CA -0.589 61.538 62.100 0.046 0.000 1.006 41 T CB 2.605 71.498 68.868 0.042 0.000 1.457 41 T HN -0.641 7.620 8.240 0.036 0.000 0.497 42 V N 4.874 124.842 119.914 0.089 0.000 2.443 42 V HA 0.393 4.684 4.120 0.090 -0.117 0.272 42 V C -1.957 174.265 176.094 0.212 0.000 1.002 42 V CA -1.449 60.925 62.300 0.124 0.000 0.840 42 V CB 1.089 32.968 31.823 0.094 0.000 1.042 42 V HN 0.424 8.675 8.190 0.102 0.000 0.446 43 T N 10.300 124.922 114.554 0.112 0.000 2.853 43 T HA 0.013 4.377 4.350 0.024 0.000 0.298 43 T C 0.927 175.607 174.700 -0.033 0.000 0.978 43 T CA 1.256 63.380 62.100 0.039 0.000 1.152 43 T CB 0.518 69.394 68.868 0.015 0.000 0.914 43 T HN -0.413 7.790 8.240 0.082 0.086 0.539 44 E N 8.405 128.430 120.200 -0.291 0.000 2.171 44 E HA -0.364 3.344 4.350 -1.071 0.000 0.197 44 E C 1.418 177.894 176.600 -0.207 0.000 0.997 44 E CA 2.430 58.473 56.400 -0.595 0.000 0.810 44 E CB -0.749 28.570 29.700 -0.635 0.000 0.738 44 E HN 0.532 8.740 8.360 -0.254 0.000 0.467 45 G N -1.915 106.818 108.800 -0.111 0.000 2.448 45 G HA2 -0.177 3.751 3.960 -0.053 0.000 0.219 45 G HA3 -0.177 3.760 3.960 -0.038 0.000 0.219 45 G C -0.402 174.491 174.900 -0.012 0.000 1.127 45 G CA -0.176 44.894 45.100 -0.050 0.000 0.766 45 G HN -0.066 8.127 8.290 -0.110 0.030 0.552 46 G N -0.976 107.830 108.800 0.009 0.000 2.488 46 G HA2 0.311 4.288 3.960 0.029 0.000 0.318 46 G HA3 0.311 4.297 3.960 0.044 0.000 0.318 46 G C -0.870 174.069 174.900 0.064 0.000 1.188 46 G CA -1.668 43.455 45.100 0.037 0.000 0.944 46 G HN -0.483 7.663 8.290 0.002 0.145 0.495 47 A N 0.308 123.166 122.820 0.064 0.000 1.978 47 A HA -0.322 4.037 4.320 0.065 0.000 0.220 47 A C 1.333 178.973 177.584 0.093 0.000 1.170 47 A CA 3.016 55.096 52.037 0.072 0.000 0.636 47 A CB -0.541 18.497 19.000 0.063 0.000 0.810 47 A HN 0.090 8.344 8.150 0.055 -0.071 0.448 48 A N -1.644 121.238 122.820 0.102 0.000 1.940 48 A HA -0.328 4.053 4.320 0.101 0.000 0.219 48 A C 1.783 179.436 177.584 0.117 0.000 1.176 48 A CA 2.989 55.090 52.037 0.106 0.000 0.631 48 A CB -0.911 18.146 19.000 0.095 0.000 0.814 48 A HN 0.197 8.369 8.150 0.094 0.034 0.446 49 H N -1.632 117.458 119.070 0.034 0.000 2.403 49 H HA -0.182 4.392 4.556 0.030 0.000 0.298 49 H C 1.996 177.339 175.328 0.025 0.000 1.059 49 H CA 2.892 58.957 56.048 0.028 0.000 1.363 49 H CB 0.466 30.241 29.762 0.022 0.000 1.410 49 H HN -0.671 7.726 8.280 0.217 0.013 0.528 50 R N -2.603 118.024 120.500 0.212 0.000 2.153 50 R HA -0.160 4.288 4.340 0.181 0.000 0.218 50 R C 0.923 177.271 176.300 0.079 0.000 1.072 50 R CA 2.084 58.269 56.100 0.142 0.000 0.990 50 R CB 0.240 30.598 30.300 0.098 0.000 0.889 50 R HN -0.699 7.600 8.270 0.190 0.085 0.452 51 D N -1.996 118.446 120.400 0.070 0.000 2.110 51 D HA -0.066 4.599 4.640 0.041 0.000 0.202 51 D C 0.858 177.176 176.300 0.029 0.000 0.975 51 D CA 0.941 54.969 54.000 0.048 0.000 0.839 51 D CB 1.078 41.912 40.800 0.057 0.000 0.996 51 D HN -0.111 8.206 8.370 0.085 0.103 0.464 52 G N -2.951 105.863 108.800 0.024 0.000 2.215 52 G HA2 -0.352 3.585 3.960 -0.039 0.000 0.198 52 G HA3 -0.352 3.597 3.960 -0.019 0.000 0.198 52 G C -0.648 174.264 174.900 0.020 0.000 1.047 52 G CA -0.055 45.041 45.100 -0.007 0.000 0.747 52 G HN -0.201 8.011 8.290 0.042 0.103 0.495 53 R N -0.719 119.815 120.500 0.057 0.000 2.040 53 R HA 0.052 4.443 4.340 0.086 0.000 0.209 53 R C -0.365 176.017 176.300 0.137 0.000 1.281 53 R CA 0.396 56.557 56.100 0.102 0.000 1.064 53 R CB 1.258 31.635 30.300 0.129 0.000 0.950 53 R HN -0.692 7.613 8.270 0.060 0.000 0.462 54 I N 0.242 120.885 120.570 0.122 0.000 2.308 54 I HA -0.146 4.092 4.170 0.114 0.000 0.293 54 I C -0.946 175.206 176.117 0.058 0.000 1.078 54 I CA 0.093 61.445 61.300 0.086 0.000 1.292 54 I CB -1.278 36.737 38.000 0.025 0.000 1.423 54 I HN -0.073 8.209 8.210 0.119 0.000 0.493 55 Q N 6.255 126.096 119.800 0.069 0.000 2.195 55 Q HA 0.276 4.620 4.340 0.008 0.000 0.250 55 Q C 0.683 176.709 176.000 0.045 0.000 0.988 55 Q CA -2.204 53.623 55.803 0.040 0.000 0.911 55 Q CB 2.671 31.438 28.738 0.048 0.000 1.258 55 Q HN 0.135 8.823 8.270 0.106 -0.355 0.475 56 V N 1.098 121.029 119.914 0.029 0.000 3.444 56 V HA -0.294 3.852 4.120 0.042 0.000 0.271 56 V C -0.724 175.399 176.094 0.047 0.000 1.188 56 V CA 1.651 63.972 62.300 0.036 0.000 1.168 56 V CB 0.120 31.956 31.823 0.021 0.000 0.810 56 V HN 0.422 8.616 8.190 0.008 0.000 0.500 57 N N -3.629 115.107 118.700 0.060 0.000 2.187 57 N HA 0.025 4.784 4.740 0.031 0.000 0.212 57 N C -1.127 174.469 175.510 0.144 0.000 1.152 57 N CA -0.766 52.324 53.050 0.067 0.000 0.872 57 N CB 0.388 38.899 38.487 0.041 0.000 1.025 57 N HN -0.425 7.893 8.380 0.063 0.100 0.514 58 D N -0.942 119.544 120.400 0.143 0.000 2.387 58 D HA 0.215 4.921 4.640 0.110 0.000 0.255 58 D C -2.324 174.038 176.300 0.104 0.000 1.081 58 D CA 0.319 54.387 54.000 0.112 0.000 0.994 58 D CB 2.449 43.295 40.800 0.077 0.000 1.127 58 D HN -0.575 7.792 8.370 0.112 0.071 0.513 59 L N -0.414 120.766 121.223 -0.071 0.000 2.436 59 L HA 0.379 4.539 4.340 -0.301 0.000 0.268 59 L C -2.041 174.660 176.870 -0.282 0.000 0.974 59 L CA -0.640 54.024 54.840 -0.293 0.000 0.826 59 L CB 3.509 45.211 42.059 -0.595 0.000 1.291 59 L HN 0.202 8.362 8.230 -0.117 0.000 0.406 60 L N 5.903 126.956 121.223 -0.283 0.000 2.385 60 L HA -0.051 4.166 4.340 -0.206 0.000 0.285 60 L C -0.623 176.129 176.870 -0.197 0.000 1.125 60 L CA 0.555 55.259 54.840 -0.226 0.000 0.890 60 L CB -1.575 40.351 42.059 -0.220 0.000 1.251 60 L HN -0.313 7.738 8.230 -0.299 0.000 0.445 61 V N 2.615 122.431 119.914 -0.164 0.000 2.346 61 V HA -0.202 3.814 4.120 -0.174 0.000 0.244 61 V C -0.631 175.418 176.094 -0.073 0.000 1.037 61 V CA 2.749 64.966 62.300 -0.137 0.000 1.029 61 V CB 1.159 32.905 31.823 -0.127 0.000 0.663 61 V HN 0.069 8.165 8.190 -0.155 0.000 0.454 62 E N -6.541 113.646 120.200 -0.021 0.000 2.392 62 E HA 0.428 4.939 4.350 0.028 -0.144 0.279 62 E C -2.227 174.443 176.600 0.116 0.000 0.964 62 E CA -1.424 54.996 56.400 0.033 0.000 0.777 62 E CB 3.597 33.311 29.700 0.023 0.000 1.249 62 E HN -0.582 7.768 8.360 -0.018 0.000 0.449 63 V N 0.918 120.922 119.914 0.150 0.000 3.503 63 V HA 0.163 4.548 4.120 0.442 0.000 0.294 63 V C 0.715 176.882 176.094 0.121 0.000 1.102 63 V CA -1.458 60.991 62.300 0.248 0.000 0.979 63 V CB 2.526 34.495 31.823 0.244 0.000 1.240 63 V HN 0.417 8.678 8.190 0.118 0.000 0.444 64 D N 0.965 121.397 120.400 0.053 0.000 2.133 64 D HA -0.206 4.535 4.640 -0.033 -0.121 0.192 64 D C 0.231 176.538 176.300 0.013 0.000 1.001 64 D CA 3.169 57.162 54.000 -0.012 0.000 0.844 64 D CB 0.117 40.885 40.800 -0.053 0.000 0.944 64 D HN 0.082 8.486 8.370 0.058 0.000 0.447 65 G N -3.869 104.949 108.800 0.030 0.000 4.803 65 G HA2 0.183 4.158 3.960 0.025 0.000 0.266 65 G HA3 0.183 4.155 3.960 0.020 0.000 0.266 65 G C -1.698 173.229 174.900 0.046 0.000 1.111 65 G CA -0.007 45.111 45.100 0.029 0.000 0.874 65 G HN -0.180 8.134 8.290 0.041 0.000 0.555 66 T N 1.737 116.331 114.554 0.067 0.000 3.705 66 T HA 0.075 4.473 4.350 0.080 0.000 0.342 66 T C -1.838 172.917 174.700 0.092 0.000 1.043 66 T CA -0.127 62.028 62.100 0.092 0.000 1.071 66 T CB 2.544 71.489 68.868 0.128 0.000 1.124 66 T HN -0.595 7.686 8.240 0.068 0.000 0.467 67 S N 6.784 122.521 115.700 0.062 0.000 2.528 67 S HA 0.008 4.491 4.470 0.021 0.000 0.277 67 S C -0.579 174.018 174.600 -0.005 0.000 1.297 67 S CA 0.460 58.674 58.200 0.022 0.000 1.052 67 S CB 0.298 63.498 63.200 0.000 0.000 0.917 67 S HN 0.460 8.805 8.310 0.058 0.000 0.492 68 L N 5.666 126.862 121.223 -0.045 0.000 2.115 68 L HA 0.076 4.306 4.340 -0.183 0.000 0.200 68 L C 2.005 178.767 176.870 -0.181 0.000 1.094 68 L CA 1.588 56.349 54.840 -0.132 0.000 0.769 68 L CB -0.171 41.819 42.059 -0.116 0.000 0.931 68 L HN 0.589 8.698 8.230 -0.035 0.100 0.455 69 V N -8.374 111.455 119.914 -0.143 0.000 0.421 69 V HA -0.418 3.631 4.120 -0.119 0.000 0.092 69 V C -0.778 175.222 176.094 -0.156 0.000 2.633 69 V CA 2.722 64.942 62.300 -0.133 0.000 3.758 69 V CB -0.674 31.085 31.823 -0.108 0.000 1.024 69 V HN 0.207 8.323 8.190 -0.125 0.000 1.077 70 G N -1.914 106.769 108.800 -0.194 0.000 2.681 70 G HA2 0.029 3.945 3.960 -0.187 0.000 0.210 70 G HA3 0.029 4.181 3.960 -0.143 -0.278 0.210 70 G C -1.842 172.924 174.900 -0.223 0.000 3.399 70 G CA -0.488 44.501 45.100 -0.184 0.000 0.649 70 G HN -0.159 7.856 8.290 -0.232 0.136 0.428 71 V N -1.756 117.988 119.914 -0.284 0.000 3.369 71 V HA 0.369 4.255 4.120 -0.389 0.000 0.301 71 V C -1.348 174.648 176.094 -0.162 0.000 1.184 71 V CA -2.676 59.401 62.300 -0.372 0.000 1.013 71 V CB 1.192 32.547 31.823 -0.780 0.000 1.230 71 V HN -0.235 7.803 8.190 -0.254 0.000 0.464 72 T N -4.790 109.718 114.554 -0.077 0.000 2.882 72 T HA 0.096 4.443 4.350 -0.006 0.000 0.287 72 T C 0.590 175.326 174.700 0.060 0.000 1.014 72 T CA -0.890 61.219 62.100 0.016 0.000 1.049 72 T CB 0.986 69.892 68.868 0.062 0.000 1.001 72 T HN -0.229 7.958 8.240 -0.088 0.000 0.525 73 Q N 2.492 122.320 119.800 0.046 0.000 2.124 73 Q HA -0.381 3.981 4.340 0.037 0.000 0.202 73 Q C 1.699 177.742 176.000 0.072 0.000 0.977 73 Q CA 4.060 59.892 55.803 0.048 0.000 0.850 73 Q CB -0.366 28.392 28.738 0.034 0.000 0.901 73 Q HN 0.660 8.951 8.270 0.035 0.000 0.429 74 S N -1.389 114.359 115.700 0.080 0.000 2.382 74 S HA -0.281 4.217 4.470 0.047 0.000 0.228 74 S C 1.674 176.336 174.600 0.103 0.000 1.027 74 S CA 2.726 60.970 58.200 0.072 0.000 0.991 74 S CB -0.616 62.619 63.200 0.059 0.000 0.823 74 S HN 0.194 8.531 8.310 0.073 0.017 0.469 75 F N 2.839 122.782 119.950 -0.012 0.000 2.102 75 F HA -0.354 4.168 4.527 -0.008 0.000 0.298 75 F C 0.671 176.461 175.800 -0.016 0.000 1.105 75 F CA 2.609 60.601 58.000 -0.012 0.000 1.239 75 F CB 0.003 38.994 39.000 -0.015 0.000 0.991 75 F HN -0.859 7.487 8.300 0.266 0.114 0.474 76 A N -1.761 121.258 122.820 0.331 0.000 1.902 76 A HA -0.427 4.059 4.320 0.277 0.000 0.217 76 A C 1.806 179.437 177.584 0.078 0.000 1.181 76 A CA 3.040 55.191 52.037 0.189 0.000 0.623 76 A CB -1.045 18.000 19.000 0.075 0.000 0.818 76 A HN -0.289 8.031 8.150 0.283 0.000 0.443 77 A N -2.919 119.933 122.820 0.052 0.000 1.972 77 A HA -0.257 4.070 4.320 0.012 0.000 0.219 77 A C 1.657 179.242 177.584 0.001 0.000 1.169 77 A CA 2.635 54.684 52.037 0.019 0.000 0.635 77 A CB -0.825 18.186 19.000 0.018 0.000 0.810 77 A HN 0.009 8.201 8.150 0.070 0.000 0.446 78 S N -2.621 113.065 115.700 -0.022 0.000 2.446 78 S HA -0.106 4.335 4.470 -0.049 0.000 0.225 78 S C 1.981 176.530 174.600 -0.086 0.000 1.016 78 S CA 2.051 60.207 58.200 -0.073 0.000 0.943 78 S CB 0.554 63.671 63.200 -0.139 0.000 0.786 78 S HN -0.588 7.584 8.310 -0.006 0.135 0.508 79 V N 2.979 122.853 119.914 -0.067 0.000 2.548 79 V HA -0.337 3.724 4.120 -0.098 0.000 0.249 79 V C 1.157 177.270 176.094 0.032 0.000 1.055 79 V CA 3.158 65.438 62.300 -0.034 0.000 1.065 79 V CB -0.106 31.755 31.823 0.063 0.000 0.681 79 V HN -0.145 7.915 8.190 -0.025 0.115 0.462 80 L N -3.106 118.146 121.223 0.049 0.000 2.362 80 L HA -0.144 4.285 4.340 0.148 0.000 0.219 80 L C 1.113 178.016 176.870 0.056 0.000 1.134 80 L CA 1.974 56.865 54.840 0.085 0.000 0.807 80 L CB -0.788 41.308 42.059 0.062 0.000 0.927 80 L HN -0.716 7.523 8.230 0.035 0.012 0.447 81 R N -3.921 116.591 120.500 0.019 0.000 2.237 81 R HA -0.058 4.293 4.340 0.019 0.000 0.195 81 R C 1.148 177.446 176.300 -0.003 0.000 0.956 81 R CA 1.649 57.753 56.100 0.007 0.000 1.029 81 R CB 0.357 30.652 30.300 -0.007 0.000 0.972 81 R HN -0.524 7.558 8.270 0.003 0.190 0.493 82 N N -2.533 116.158 118.700 -0.014 0.000 2.416 82 N HA 0.051 4.777 4.740 -0.024 0.000 0.177 82 N C -0.104 175.404 175.510 -0.003 0.000 1.036 82 N CA 1.651 54.688 53.050 -0.022 0.000 0.901 82 N CB 1.455 39.912 38.487 -0.051 0.000 0.976 82 N HN -0.361 7.899 8.380 -0.018 0.108 0.444 83 T N -0.983 113.581 114.554 0.017 0.000 2.847 83 T HA 0.038 4.395 4.350 0.012 0.000 0.279 83 T C -0.414 174.296 174.700 0.017 0.000 0.984 83 T CA -0.734 61.380 62.100 0.024 0.000 0.988 83 T CB 1.387 70.288 68.868 0.054 0.000 1.040 83 T HN -0.579 7.643 8.240 0.027 0.034 0.528 84 K N 0.603 121.005 120.400 0.004 0.000 2.284 84 K HA -0.088 4.232 4.320 0.000 0.000 0.243 84 K C 1.210 177.813 176.600 0.005 0.000 1.075 84 K CA 0.248 56.534 56.287 -0.002 0.000 0.868 84 K CB 0.342 32.833 32.500 -0.015 0.000 1.157 84 K HN 0.164 8.412 8.250 -0.003 0.000 0.512 85 G N -2.097 106.703 108.800 0.000 0.000 2.430 85 G HA2 -0.152 3.821 3.960 0.022 0.000 0.216 85 G HA3 -0.152 3.812 3.960 0.006 0.000 0.216 85 G C -0.844 174.054 174.900 -0.003 0.000 1.146 85 G CA 1.079 46.184 45.100 0.008 0.000 0.793 85 G HN 0.180 8.468 8.290 -0.004 0.000 0.537 86 R N -0.154 120.328 120.500 -0.031 0.000 2.483 86 R HA 0.312 4.610 4.340 -0.070 0.000 0.303 86 R C -1.492 174.734 176.300 -0.124 0.000 0.987 86 R CA -0.758 55.301 56.100 -0.069 0.000 0.881 86 R CB 1.717 31.986 30.300 -0.053 0.000 1.177 86 R HN -0.485 7.768 8.270 -0.029 0.000 0.451 87 V N -0.823 118.947 119.914 -0.239 0.000 2.841 87 V HA 0.332 4.322 4.120 -0.216 0.000 0.310 87 V C -1.269 174.442 176.094 -0.637 0.000 1.090 87 V CA -1.929 60.170 62.300 -0.334 0.000 0.930 87 V CB 3.374 35.048 31.823 -0.249 0.000 1.014 87 V HN 0.104 8.126 8.190 -0.280 0.000 0.425 88 R N 3.147 123.385 120.500 -0.436 0.000 2.254 88 R HA 0.529 4.761 4.340 -0.527 -0.208 0.318 88 R C -0.499 175.586 176.300 -0.359 0.000 1.031 88 R CA -0.580 55.276 56.100 -0.408 0.000 0.905 88 R CB 1.140 31.348 30.300 -0.155 0.000 1.050 88 R HN 0.343 8.453 8.270 -0.267 0.000 0.456 89 F N 0.884 120.849 119.950 0.026 0.000 2.497 89 F HA 0.391 5.002 4.527 0.004 -0.082 0.331 89 F C -0.254 175.547 175.800 0.001 0.000 1.060 89 F CA -1.950 56.055 58.000 0.009 0.000 0.989 89 F CB 2.543 41.544 39.000 0.003 0.000 1.245 89 F HN 0.950 8.939 8.300 -0.336 0.110 0.486 90 M N 0.134 119.839 119.600 0.174 0.000 2.047 90 M HA 0.343 5.041 4.480 0.065 -0.180 0.342 90 M C -1.132 175.137 176.300 -0.051 0.000 1.058 90 M CA -0.451 54.879 55.300 0.050 0.000 0.991 90 M CB 1.229 33.838 32.600 0.016 0.000 1.474 90 M HN 0.742 9.028 8.290 0.179 0.111 0.419 91 I N 4.890 125.362 120.570 -0.163 0.000 2.428 91 I HA 0.666 4.957 4.170 -0.239 -0.263 0.289 91 I C -0.849 174.937 176.117 -0.551 0.000 1.019 91 I CA -2.257 58.833 61.300 -0.350 0.000 1.351 91 I CB 1.246 39.020 38.000 -0.377 0.000 1.412 91 I HN 0.577 8.716 8.210 -0.118 0.000 0.513 92 G N 5.960 114.532 108.800 -0.381 0.000 2.814 92 G HA2 0.567 4.509 3.960 -0.397 0.000 0.300 92 G HA3 0.567 4.402 3.960 -0.207 0.000 0.300 92 G C -2.261 172.513 174.900 -0.210 0.000 1.406 92 G CA -0.529 44.386 45.100 -0.309 0.000 1.041 92 G HN -0.020 8.088 8.290 -0.304 0.000 0.532 93 R N 2.783 123.162 120.500 -0.201 0.000 2.540 93 R HA 0.309 4.690 4.340 0.069 0.000 0.287 93 R C -0.936 175.357 176.300 -0.011 0.000 0.980 93 R CA -1.711 54.377 56.100 -0.019 0.000 0.966 93 R CB 2.475 32.809 30.300 0.056 0.000 1.106 93 R HN -0.624 7.447 8.270 -0.333 0.000 0.480 94 E N 3.826 124.045 120.200 0.033 0.000 1.964 94 E HA 0.025 4.333 4.350 -0.069 0.000 0.264 94 E C -0.344 176.242 176.600 -0.023 0.000 1.120 94 E CA -1.307 55.084 56.400 -0.015 0.000 1.061 94 E CB -0.445 29.262 29.700 0.012 0.000 1.190 94 E HN 0.549 8.968 8.360 0.099 0.000 0.459 95 R N 5.649 126.125 120.500 -0.040 0.000 2.070 95 R HA -0.129 4.217 4.340 0.010 0.000 0.232 95 R C -1.200 175.079 176.300 -0.035 0.000 1.138 95 R CA 2.995 59.084 56.100 -0.017 0.000 0.936 95 R CB -1.174 29.130 30.300 0.007 0.000 0.839 95 R HN -0.508 7.673 8.270 -0.070 0.047 0.429 96 P HA 0.038 4.448 4.420 -0.017 0.000 0.274 96 P C -0.972 176.313 177.300 -0.025 0.000 1.246 96 P CA -0.297 62.782 63.100 -0.035 0.000 0.795 96 P CB 0.804 32.485 31.700 -0.033 0.000 1.006 97 G N 2.178 110.972 108.800 -0.010 0.000 3.967 97 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.210 97 G HA3 -0.122 3.830 3.960 -0.012 0.000 0.210 97 G C -0.286 174.611 174.900 -0.005 0.000 1.127 97 G CA 0.501 45.596 45.100 -0.007 0.000 0.887 97 G HN 0.159 8.446 8.290 -0.004 0.000 0.367 98 E N 1.050 121.247 120.200 -0.007 0.000 2.382 98 E HA -0.202 4.144 4.350 -0.006 0.000 0.190 98 E C 0.251 176.850 176.600 -0.001 0.000 1.125 98 E CA 0.066 56.462 56.400 -0.005 0.000 0.929 98 E CB -0.949 28.746 29.700 -0.008 0.000 1.053 98 E HN 0.335 8.690 8.360 -0.009 0.000 0.475 99 Q N -0.618 119.184 119.800 0.003 0.000 2.016 99 Q HA -0.135 4.209 4.340 0.007 0.000 0.200 99 Q C 0.446 176.450 176.000 0.006 0.000 0.978 99 Q CA 1.659 57.465 55.803 0.007 0.000 0.833 99 Q CB 0.451 29.196 28.738 0.012 0.000 0.895 99 Q HN 0.251 8.377 8.270 0.003 0.145 0.427 100 S N -3.532 112.171 115.700 0.005 0.000 2.672 100 S HA 0.169 4.641 4.470 0.003 0.000 0.271 100 S C -1.196 173.405 174.600 0.003 0.000 1.171 100 S CA -0.745 57.458 58.200 0.004 0.000 0.817 100 S CB 1.961 65.165 63.200 0.006 0.000 1.150 100 S HN -0.461 7.852 8.310 0.005 0.000 0.478 101 E N -0.711 119.491 120.200 0.002 0.000 3.286 101 E HA -0.254 4.097 4.350 0.001 0.000 0.292 101 E C -1.630 174.970 176.600 -0.000 0.000 0.928 101 E CA 1.026 57.427 56.400 0.002 0.000 0.982 101 E CB -0.151 29.551 29.700 0.003 0.000 1.500 101 E HN 0.284 8.646 8.360 0.002 0.000 0.441 102 V N -4.778 115.135 119.914 -0.001 0.000 2.567 102 V HA 0.112 4.230 4.120 -0.004 0.000 0.289 102 V C 0.593 176.685 176.094 -0.003 0.000 1.049 102 V CA -0.540 61.758 62.300 -0.003 0.000 0.969 102 V CB 1.246 33.066 31.823 -0.004 0.000 0.995 102 V HN -0.502 7.642 8.190 -0.001 0.045 0.471 103 A N 5.669 128.486 122.820 -0.004 0.000 1.282 103 A HA -0.452 3.865 4.320 -0.005 0.000 0.226 103 A C 0.511 178.093 177.584 -0.003 0.000 0.465 103 A CA 2.430 54.464 52.037 -0.004 0.000 1.095 103 A CB -1.804 17.193 19.000 -0.004 0.000 1.470 103 A HN 0.519 8.666 8.150 -0.005 0.000 0.723 104 Q N -0.317 119.482 119.800 -0.002 0.000 2.354 104 Q HA -0.083 4.255 4.340 -0.002 0.000 0.203 104 Q C -0.429 175.571 176.000 -0.001 0.000 0.933 104 Q CA 0.184 55.986 55.803 -0.002 0.000 0.901 104 Q CB 0.829 29.567 28.738 -0.001 0.000 1.007 104 Q HN 0.002 8.202 8.270 -0.002 0.069 0.495 105 L N -4.793 116.430 121.223 -0.001 0.000 3.233 105 L HA -0.444 4.018 4.340 -0.000 -0.122 0.335 105 L C 0.355 177.226 176.870 0.001 0.000 1.091 105 L CA 1.532 56.371 54.840 -0.000 0.000 1.236 105 L CB -1.026 41.033 42.059 -0.001 0.000 1.164 105 L HN -0.778 7.292 8.230 -0.001 0.159 0.490 106 I N -1.010 119.560 120.570 0.001 0.000 2.188 106 I HA -0.187 3.984 4.170 0.002 0.000 0.237 106 I C 0.078 176.195 176.117 0.001 0.000 1.073 106 I CA 1.110 62.411 61.300 0.002 0.000 1.359 106 I CB -0.290 37.711 38.000 0.002 0.000 1.083 106 I HN 0.008 8.218 8.210 0.001 0.000 0.412 107 Q N -1.052 118.749 119.800 0.001 0.000 2.397 107 Q HA -0.188 4.152 4.340 0.001 0.000 0.339 107 Q C -0.853 175.147 176.000 0.001 0.000 1.314 107 Q CA 0.291 56.094 55.803 0.001 0.000 0.927 107 Q CB -0.598 28.140 28.738 0.000 0.000 1.037 107 Q HN -0.154 8.117 8.270 0.001 0.000 0.305 108 Q N 4.926 124.727 119.800 0.001 0.000 2.815 108 Q HA -0.060 4.280 4.340 0.001 0.000 0.235 108 Q C -0.170 175.830 176.000 0.001 0.000 1.354 108 Q CA 0.212 56.016 55.803 0.001 0.000 0.953 108 Q CB -1.427 27.311 28.738 0.001 0.000 1.613 108 Q HN 0.437 8.708 8.270 0.001 0.000 0.572 109 T N 1.582 116.137 114.554 0.000 0.000 3.035 109 T HA -0.041 4.309 4.350 0.000 0.000 0.259 109 T C 0.597 175.297 174.700 0.000 0.000 1.078 109 T CA 1.144 63.244 62.100 0.000 0.000 1.132 109 T CB 0.331 69.199 68.868 0.000 0.000 0.900 109 T HN 0.045 8.249 8.240 0.000 0.037 0.480 110 L N 0.093 121.317 121.223 0.000 0.000 2.645 110 L HA 0.134 4.474 4.340 0.000 0.000 0.235 110 L C -1.233 175.638 176.870 0.000 0.000 1.150 110 L CA -0.095 54.745 54.840 0.000 0.000 0.911 110 L CB 0.184 42.243 42.059 0.000 0.000 1.077 110 L HN -0.366 7.864 8.230 0.000 0.000 0.438 111 E N 0.467 120.667 120.200 0.001 0.000 2.460 111 E HA 0.197 4.707 4.350 0.001 -0.159 0.249 111 E C -1.150 175.450 176.600 0.001 0.000 0.962 111 E CA -0.852 55.548 56.400 0.001 0.000 0.787 111 E CB 0.588 30.289 29.700 0.001 0.000 1.341 111 E HN -0.575 7.667 8.360 0.001 0.118 0.407 112 Q N 1.403 121.203 119.800 0.000 0.000 2.112 112 Q HA 0.180 4.520 4.340 0.000 0.000 0.222 112 Q C -0.255 175.745 176.000 0.000 0.000 0.798 112 Q CA -0.774 55.030 55.803 0.000 0.000 1.060 112 Q CB -0.089 28.649 28.738 0.000 0.000 1.184 112 Q HN 0.111 8.381 8.270 0.000 0.000 0.475 113 E N 0.000 120.200 120.200 0.000 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.400 56.400 0.000 0.000 0.976 113 E CB 0.000 29.700 29.700 0.000 0.000 0.812 113 E HN 0.000 8.305 8.360 0.000 0.056 0.440