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 1krx_19_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGIVWVVD DDSSIRWVLE RALAGAGLTC TTFENGNEVL AALASKTPDV DATA SEQUENCE LLSDIRMPGM DGLALLKQIK QRHPMLPVII MTAHSDLDAA VSAYQQGAFD DATA SEQUENCE YLPKPFDIDE AVALVERAIS HYQE 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 4.460 4.480 -0.033 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 Q N 3.038 122.810 119.800 -0.048 0.000 2.492 2 Q HA 0.028 4.339 4.340 -0.048 0.000 0.238 2 Q C 0.730 176.704 176.000 -0.044 0.000 1.045 2 Q CA 0.301 56.072 55.803 -0.054 0.000 0.934 2 Q CB 0.926 29.616 28.738 -0.080 0.000 1.276 2 Q HN 0.322 8.561 8.270 -0.053 0.000 0.521 3 R N -1.046 119.432 120.500 -0.038 0.000 2.323 3 R HA -0.066 4.259 4.340 -0.024 0.000 0.198 3 R C 0.094 176.377 176.300 -0.028 0.000 0.988 3 R CA 0.090 56.174 56.100 -0.026 0.000 1.041 3 R CB -0.517 29.774 30.300 -0.015 0.000 0.926 3 R HN 0.400 8.647 8.270 -0.039 0.000 0.476 4 G N 0.187 108.961 108.800 -0.044 0.000 2.929 4 G HA2 -0.331 3.591 3.960 -0.062 0.000 0.335 4 G HA3 -0.331 3.608 3.960 -0.035 0.000 0.335 4 G C -2.262 172.620 174.900 -0.031 0.000 1.054 4 G CA -0.270 44.803 45.100 -0.045 0.000 1.067 4 G HN -0.269 7.898 8.290 -0.056 0.090 0.472 5 I N 4.801 125.333 120.570 -0.063 0.000 2.411 5 I HA 0.196 4.588 4.170 0.049 -0.192 0.284 5 I C -1.725 174.361 176.117 -0.052 0.000 1.012 5 I CA -0.617 60.661 61.300 -0.037 0.000 1.119 5 I CB 2.108 40.038 38.000 -0.117 0.000 1.261 5 I HN -0.468 7.886 8.210 -0.103 -0.205 0.448 6 V N 6.341 126.319 119.914 0.106 0.000 2.435 6 V HA 0.347 4.635 4.120 0.053 -0.136 0.290 6 V C -2.047 174.328 176.094 0.469 0.000 1.030 6 V CA -2.189 60.206 62.300 0.158 0.000 0.881 6 V CB 3.363 35.254 31.823 0.113 0.000 0.983 6 V HN 0.797 8.948 8.190 0.145 0.126 0.445 7 W N 8.180 129.521 121.300 0.067 0.000 2.632 7 W HA 0.510 5.442 4.660 0.204 -0.150 0.328 7 W C -1.394 175.211 176.519 0.143 0.000 1.044 7 W CA -3.084 54.349 57.345 0.146 0.000 1.225 7 W CB 2.757 32.285 29.460 0.114 0.000 1.396 7 W HN 0.017 8.373 8.180 0.292 0.000 0.499 8 V N 1.090 121.221 119.914 0.363 0.000 2.656 8 V HA 0.610 5.019 4.120 0.228 -0.153 0.307 8 V C -1.231 174.986 176.094 0.204 0.000 1.051 8 V CA -1.551 60.889 62.300 0.232 0.000 0.893 8 V CB 2.468 34.390 31.823 0.164 0.000 0.999 8 V HN 1.170 9.468 8.190 0.360 0.108 0.426 9 V N 3.648 123.613 119.914 0.085 0.000 2.443 9 V HA 0.270 4.482 4.120 0.152 0.000 0.293 9 V C -1.597 174.470 176.094 -0.045 0.000 1.021 9 V CA -1.238 61.098 62.300 0.061 0.000 0.848 9 V CB 0.957 32.789 31.823 0.015 0.000 0.998 9 V HN 0.981 9.092 8.190 0.053 0.110 0.424 10 D N 4.943 125.312 120.400 -0.052 0.000 4.142 10 D HA 0.112 4.708 4.640 -0.074 0.000 0.356 10 D C -1.923 174.341 176.300 -0.060 0.000 1.601 10 D CA -0.684 53.256 54.000 -0.100 0.000 0.970 10 D CB 3.414 44.069 40.800 -0.243 0.000 1.490 10 D HN -0.541 7.827 8.370 -0.004 0.000 0.621 11 D N 0.741 121.099 120.400 -0.071 0.000 2.392 11 D HA -0.202 4.423 4.640 -0.025 0.000 0.228 11 D C 0.528 176.806 176.300 -0.035 0.000 1.003 11 D CA 1.467 55.443 54.000 -0.040 0.000 0.917 11 D CB 0.444 41.224 40.800 -0.034 0.000 0.890 11 D HN 0.185 8.494 8.370 -0.101 0.000 0.532 12 D N -3.640 116.732 120.400 -0.046 0.000 3.307 12 D HA -0.461 4.153 4.640 -0.043 0.000 0.197 12 D C 0.507 176.799 176.300 -0.014 0.000 1.363 12 D CA 1.958 55.936 54.000 -0.036 0.000 1.100 12 D CB -0.183 40.592 40.800 -0.041 0.000 0.616 12 D HN -0.144 8.091 8.370 -0.067 0.095 0.719 13 S N -0.915 114.780 115.700 -0.007 0.000 4.155 13 S HA -0.553 3.926 4.470 0.015 0.000 0.538 13 S C 1.422 176.057 174.600 0.058 0.000 1.284 13 S CA 3.243 61.450 58.200 0.012 0.000 3.676 13 S CB -0.218 62.975 63.200 -0.012 0.000 1.966 13 S HN 0.352 8.649 8.310 -0.022 0.000 0.455 14 S N 1.463 117.187 115.700 0.040 0.000 2.348 14 S HA -0.193 4.338 4.470 0.101 0.000 0.221 14 S C 2.397 177.072 174.600 0.125 0.000 1.033 14 S CA 3.281 61.530 58.200 0.081 0.000 1.010 14 S CB -0.359 62.867 63.200 0.042 0.000 0.891 14 S HN -0.164 8.154 8.310 0.012 0.000 0.442 15 I N -1.356 119.248 120.570 0.056 0.000 2.361 15 I HA -0.316 3.896 4.170 0.070 0.000 0.251 15 I C 1.415 177.567 176.117 0.058 0.000 1.133 15 I CA 2.295 63.615 61.300 0.033 0.000 1.413 15 I CB -1.264 36.682 38.000 -0.090 0.000 1.073 15 I HN 0.126 8.349 8.210 0.021 0.000 0.424 16 R N 0.589 121.123 120.500 0.058 0.000 2.055 16 R HA -0.325 4.025 4.340 0.017 0.000 0.228 16 R C 1.749 178.108 176.300 0.098 0.000 1.143 16 R CA 3.593 59.722 56.100 0.048 0.000 0.945 16 R CB -0.137 30.173 30.300 0.016 0.000 0.841 16 R HN -0.899 7.174 8.270 0.049 0.226 0.429 17 W N -0.590 120.695 121.300 -0.024 0.000 2.305 17 W HA -0.407 4.407 4.660 -0.021 -0.167 0.308 17 W C 2.037 178.557 176.519 0.002 0.000 1.226 17 W CA 4.225 61.561 57.345 -0.015 0.000 1.253 17 W CB -0.015 29.436 29.460 -0.014 0.000 1.146 17 W HN 0.103 8.456 8.180 0.289 0.000 0.507 18 V N -1.482 118.498 119.914 0.110 0.000 2.229 18 V HA -0.571 3.363 4.120 -0.309 0.000 0.243 18 V C 1.739 177.766 176.094 -0.111 0.000 1.042 18 V CA 4.646 66.910 62.300 -0.061 0.000 1.000 18 V CB -0.253 31.644 31.823 0.123 0.000 0.637 18 V HN -0.715 7.644 8.190 0.292 0.007 0.446 19 L N -2.882 118.343 121.223 0.003 0.000 2.201 19 L HA -0.370 3.980 4.340 0.017 0.000 0.212 19 L C 2.578 179.432 176.870 -0.026 0.000 1.105 19 L CA 2.552 57.406 54.840 0.024 0.000 0.775 19 L CB -0.562 41.569 42.059 0.121 0.000 0.913 19 L HN -0.766 7.500 8.230 0.060 0.000 0.440 20 E N -0.351 119.809 120.200 -0.067 0.000 2.015 20 E HA -0.257 4.242 4.350 -0.038 -0.172 0.191 20 E C 2.417 178.940 176.600 -0.128 0.000 0.991 20 E CA 2.343 58.694 56.400 -0.082 0.000 0.802 20 E CB -0.473 29.177 29.700 -0.084 0.000 0.759 20 E HN 0.526 8.716 8.360 -0.064 0.132 0.447 21 R N -0.892 119.463 120.500 -0.241 0.000 2.055 21 R HA -0.192 4.043 4.340 -0.175 0.000 0.228 21 R C 2.358 178.542 176.300 -0.194 0.000 1.143 21 R CA 2.371 58.321 56.100 -0.251 0.000 0.945 21 R CB -0.326 29.722 30.300 -0.419 0.000 0.841 21 R HN -0.781 7.288 8.270 -0.335 0.000 0.429 22 A N -0.401 122.284 122.820 -0.225 0.000 1.884 22 A HA -0.246 3.989 4.320 -0.142 0.000 0.219 22 A C 2.304 179.836 177.584 -0.087 0.000 1.197 22 A CA 3.052 55.002 52.037 -0.145 0.000 0.637 22 A CB -1.018 17.904 19.000 -0.129 0.000 0.827 22 A HN -0.310 7.649 8.150 -0.317 0.000 0.450 23 L N -2.661 118.523 121.223 -0.066 0.000 2.131 23 L HA -0.228 4.093 4.340 -0.031 0.000 0.210 23 L C 1.641 178.491 176.870 -0.033 0.000 1.092 23 L CA 2.531 57.351 54.840 -0.033 0.000 0.759 23 L CB -0.990 41.068 42.059 -0.001 0.000 0.903 23 L HN -0.611 7.574 8.230 -0.075 0.000 0.435 24 A N -1.132 121.660 122.820 -0.047 0.000 1.969 24 A HA 0.036 4.667 4.320 -0.021 -0.324 0.218 24 A C 3.064 180.623 177.584 -0.041 0.000 1.169 24 A CA 2.415 54.428 52.037 -0.039 0.000 0.635 24 A CB -0.567 18.403 19.000 -0.050 0.000 0.810 24 A HN -0.579 7.401 8.150 -0.067 0.131 0.445 25 G N -1.885 106.883 108.800 -0.054 0.000 2.470 25 G HA2 -0.300 3.634 3.960 -0.043 0.000 0.220 25 G HA3 -0.300 3.628 3.960 -0.054 0.000 0.220 25 G C 0.153 175.031 174.900 -0.037 0.000 1.121 25 G CA 1.037 46.108 45.100 -0.047 0.000 0.766 25 G HN 0.055 8.181 8.290 -0.069 0.122 0.553 26 A N -0.167 122.631 122.820 -0.036 0.000 2.119 26 A HA 0.046 4.347 4.320 -0.031 0.000 0.216 26 A C -0.080 177.488 177.584 -0.027 0.000 1.152 26 A CA 0.029 52.047 52.037 -0.031 0.000 0.708 26 A CB 0.580 19.560 19.000 -0.033 0.000 0.805 26 A HN -0.441 7.523 8.150 -0.039 0.163 0.460 27 G N -3.695 105.090 108.800 -0.024 0.000 2.154 27 G HA2 -0.238 3.711 3.960 -0.019 0.000 0.186 27 G HA3 -0.238 3.709 3.960 -0.022 0.000 0.186 27 G C -1.358 173.533 174.900 -0.016 0.000 1.000 27 G CA -0.320 44.767 45.100 -0.020 0.000 0.664 27 G HN -0.240 7.850 8.290 -0.026 0.184 0.513 28 L N -3.444 117.772 121.223 -0.012 0.000 2.257 28 L HA 0.690 5.125 4.340 -0.003 -0.097 0.257 28 L C -1.315 175.567 176.870 0.020 0.000 1.033 28 L CA -1.906 52.933 54.840 -0.000 0.000 0.835 28 L CB 2.611 44.667 42.059 -0.005 0.000 1.398 28 L HN -0.831 7.390 8.230 -0.015 0.000 0.429 29 T N 2.778 117.362 114.554 0.050 0.000 2.770 29 T HA 0.299 4.683 4.350 0.056 0.000 0.297 29 T C -1.549 173.243 174.700 0.153 0.000 0.997 29 T CA 0.598 62.752 62.100 0.090 0.000 0.949 29 T CB 0.726 69.667 68.868 0.122 0.000 0.941 29 T HN 0.706 8.851 8.240 0.045 0.122 0.457 30 C N 9.824 129.186 119.300 0.105 0.000 2.251 30 C HA 0.831 5.675 4.460 0.221 -0.251 0.323 30 C C -0.713 174.311 174.990 0.057 0.000 1.241 30 C CA -2.058 57.036 59.018 0.126 0.000 1.601 30 C CB 1.015 28.799 27.740 0.075 0.000 2.251 30 C HN 0.927 9.189 8.230 0.054 0.000 0.488 31 T N 8.049 122.630 114.554 0.045 0.000 2.912 31 T HA 0.378 4.609 4.350 -0.199 0.000 0.288 31 T C -1.897 172.682 174.700 -0.202 0.000 1.030 31 T CA -1.456 60.512 62.100 -0.220 0.000 1.020 31 T CB 2.033 70.583 68.868 -0.531 0.000 1.056 31 T HN 0.523 8.895 8.240 0.219 0.000 0.480 32 T N 1.231 115.566 114.554 -0.366 0.000 2.916 32 T HA 1.169 5.781 4.350 0.100 -0.202 0.292 32 T C -1.193 173.216 174.700 -0.486 0.000 1.055 32 T CA -2.091 59.898 62.100 -0.185 0.000 1.009 32 T CB 3.098 71.911 68.868 -0.093 0.000 1.118 32 T HN 0.066 8.034 8.240 -0.454 0.000 0.497 33 F N -1.835 118.030 119.950 -0.141 0.000 2.664 33 F HA 0.388 4.835 4.527 -0.133 0.000 0.329 33 F C 0.800 176.551 175.800 -0.083 0.000 1.090 33 F CA -2.039 55.887 58.000 -0.123 0.000 0.978 33 F CB 3.628 42.553 39.000 -0.125 0.000 1.378 33 F HN -0.057 8.413 8.300 0.283 0.000 0.495 34 E N 0.314 120.596 120.200 0.137 0.000 2.031 34 E HA -0.446 3.919 4.350 0.025 0.000 0.193 34 E C -0.186 176.442 176.600 0.047 0.000 0.994 34 E CA 3.303 59.738 56.400 0.058 0.000 0.800 34 E CB 0.456 30.185 29.700 0.048 0.000 0.752 34 E HN 0.061 8.755 8.360 0.177 -0.228 0.447 35 N N -8.774 109.960 118.700 0.056 0.000 2.003 35 N HA 0.042 4.792 4.740 0.016 0.000 0.271 35 N C -0.862 174.659 175.510 0.019 0.000 1.166 35 N CA 0.191 53.258 53.050 0.029 0.000 0.760 35 N CB 1.904 40.407 38.487 0.026 0.000 1.607 35 N HN -0.319 8.107 8.380 0.078 0.000 0.588 36 G N -1.217 107.592 108.800 0.015 0.000 4.197 36 G HA2 -0.185 3.746 3.960 -0.048 0.000 0.197 36 G HA3 -0.185 3.775 3.960 0.000 0.000 0.197 36 G C -0.404 174.482 174.900 -0.022 0.000 1.033 36 G CA 1.215 46.306 45.100 -0.015 0.000 0.876 36 G HN -0.746 7.726 8.290 0.033 -0.162 0.314 37 N N 2.457 121.162 118.700 0.008 0.000 2.272 37 N HA -0.363 4.387 4.740 0.017 0.000 0.185 37 N C 1.199 176.719 175.510 0.017 0.000 1.014 37 N CA 3.788 56.848 53.050 0.016 0.000 0.870 37 N CB 0.217 38.718 38.487 0.024 0.000 0.975 37 N HN -0.351 8.267 8.380 0.017 -0.227 0.433 38 E N -0.115 120.103 120.200 0.029 0.000 2.031 38 E HA -0.294 4.111 4.350 0.093 0.000 0.193 38 E C 2.156 178.736 176.600 -0.033 0.000 0.994 38 E CA 3.625 60.077 56.400 0.087 0.000 0.800 38 E CB -0.050 29.791 29.700 0.236 0.000 0.752 38 E HN -0.736 7.778 8.360 0.036 -0.132 0.447 39 V N -0.238 119.423 119.914 -0.423 0.000 2.380 39 V HA -0.472 2.785 4.120 -1.438 0.000 0.251 39 V C 2.041 178.026 176.094 -0.181 0.000 1.063 39 V CA 3.729 65.531 62.300 -0.830 0.000 1.055 39 V CB -0.358 30.927 31.823 -0.896 0.000 0.657 39 V HN -0.681 7.293 8.190 -0.359 0.000 0.455 40 L N -2.779 118.436 121.223 -0.013 0.000 2.043 40 L HA -0.305 4.287 4.340 0.419 0.000 0.212 40 L C 2.312 179.282 176.870 0.167 0.000 1.075 40 L CA 2.728 57.675 54.840 0.179 0.000 0.752 40 L CB -1.178 40.946 42.059 0.107 0.000 0.891 40 L HN -0.578 7.607 8.230 -0.054 0.013 0.432 41 A N -1.723 121.155 122.820 0.097 0.000 1.873 41 A HA -0.240 4.139 4.320 0.099 0.000 0.215 41 A C 2.315 179.981 177.584 0.137 0.000 1.186 41 A CA 2.574 54.673 52.037 0.104 0.000 0.616 41 A CB -0.963 18.087 19.000 0.083 0.000 0.823 41 A HN -0.444 7.646 8.150 0.062 0.097 0.442 42 A N -0.806 122.107 122.820 0.155 0.000 1.930 42 A HA -0.221 4.217 4.320 0.197 0.000 0.217 42 A C 2.327 180.107 177.584 0.326 0.000 1.175 42 A CA 2.538 54.714 52.037 0.231 0.000 0.627 42 A CB -0.555 18.613 19.000 0.279 0.000 0.815 42 A HN -0.317 7.903 8.150 0.117 0.000 0.443 43 L N -2.984 118.408 121.223 0.281 0.000 2.275 43 L HA -0.191 4.453 4.340 0.177 -0.198 0.215 43 L C 1.298 178.253 176.870 0.143 0.000 1.119 43 L CA 1.675 56.599 54.840 0.140 0.000 0.790 43 L CB -0.227 41.655 42.059 -0.296 0.000 0.919 43 L HN 0.644 8.864 8.230 0.198 0.129 0.443 44 A N -3.905 119.031 122.820 0.192 0.000 2.131 44 A HA -0.228 4.191 4.320 0.165 0.000 0.220 44 A C 0.705 178.352 177.584 0.106 0.000 1.158 44 A CA 2.074 54.200 52.037 0.148 0.000 0.665 44 A CB -0.417 18.654 19.000 0.117 0.000 0.795 44 A HN -0.606 7.518 8.150 0.204 0.148 0.460 45 S N -5.114 110.656 115.700 0.116 0.000 2.632 45 S HA 0.123 4.634 4.470 0.069 0.000 0.237 45 S C -0.855 173.796 174.600 0.085 0.000 1.037 45 S CA 0.872 59.128 58.200 0.093 0.000 1.009 45 S CB 1.350 64.609 63.200 0.099 0.000 0.974 45 S HN -0.580 7.765 8.310 0.152 0.056 0.544 46 K N 0.595 121.050 120.400 0.090 0.000 2.536 46 K HA 0.261 4.568 4.320 -0.023 0.000 0.269 46 K C -2.453 174.020 176.600 -0.213 0.000 0.965 46 K CA -0.494 55.795 56.287 0.003 0.000 0.860 46 K CB 3.620 36.213 32.500 0.155 0.000 1.423 46 K HN -1.026 7.160 8.250 0.120 0.136 0.438 47 T N 3.578 117.921 114.554 -0.351 0.000 2.965 47 T HA 0.343 4.325 4.350 -0.613 0.000 0.306 47 T C -2.278 172.061 174.700 -0.602 0.000 0.991 47 T CA -3.183 58.625 62.100 -0.487 0.000 1.001 47 T CB 0.710 69.409 68.868 -0.280 0.000 0.984 47 T HN 0.059 8.138 8.240 -0.269 0.000 0.446 48 P HA 0.183 4.211 4.420 -0.652 0.000 0.276 48 P C -1.299 175.740 177.300 -0.435 0.000 1.261 48 P CA -0.609 62.025 63.100 -0.776 0.000 0.800 48 P CB 0.842 31.855 31.700 -1.147 0.000 1.066 49 D N -2.146 118.070 120.400 -0.306 0.000 2.224 49 D HA -0.014 4.480 4.640 -0.242 0.000 0.205 49 D C -0.077 176.089 176.300 -0.223 0.000 0.965 49 D CA 2.632 56.493 54.000 -0.232 0.000 0.852 49 D CB 0.848 41.549 40.800 -0.165 0.000 0.947 49 D HN -0.144 8.055 8.370 -0.285 0.000 0.494 50 V N -5.509 114.290 119.914 -0.193 0.000 3.188 50 V HA 0.267 4.305 4.120 -0.138 0.000 0.305 50 V C -2.851 173.201 176.094 -0.069 0.000 1.232 50 V CA -2.112 60.112 62.300 -0.126 0.000 1.043 50 V CB 3.318 35.081 31.823 -0.100 0.000 1.068 50 V HN -0.753 7.279 8.190 -0.212 0.030 0.439 51 L N 3.174 124.398 121.223 0.002 0.000 2.505 51 L HA 0.737 5.372 4.340 0.147 -0.208 0.259 51 L C -2.524 174.414 176.870 0.114 0.000 0.952 51 L CA -0.631 54.254 54.840 0.075 0.000 0.840 51 L CB 4.762 46.831 42.059 0.017 0.000 1.358 51 L HN -0.175 8.059 8.230 0.007 0.000 0.409 52 L N 4.233 125.556 121.223 0.166 0.000 2.372 52 L HA 0.534 5.161 4.340 0.164 -0.188 0.274 52 L C -1.448 175.488 176.870 0.111 0.000 0.988 52 L CA -0.691 54.268 54.840 0.198 0.000 0.833 52 L CB 2.899 45.213 42.059 0.425 0.000 1.236 52 L HN 0.967 9.210 8.230 0.195 0.105 0.410 53 S N 2.704 118.428 115.700 0.040 0.000 2.509 53 S HA 0.422 4.891 4.470 -0.001 0.000 0.297 53 S C -1.475 173.109 174.600 -0.027 0.000 1.118 53 S CA -1.449 56.748 58.200 -0.006 0.000 1.074 53 S CB 1.979 65.168 63.200 -0.018 0.000 1.038 53 S HN 0.299 8.518 8.310 0.021 0.104 0.498 54 D N 4.900 125.283 120.400 -0.027 0.000 2.393 54 D HA -0.003 4.609 4.640 -0.047 0.000 0.246 54 D C -1.770 174.538 176.300 0.013 0.000 1.275 54 D CA 0.717 54.702 54.000 -0.026 0.000 0.979 54 D CB 1.755 42.539 40.800 -0.026 0.000 1.101 54 D HN -0.218 8.141 8.370 -0.020 0.000 0.505 55 I N -0.739 119.857 120.570 0.042 0.000 2.700 55 I HA 0.152 4.386 4.170 0.105 0.000 0.272 55 I C -2.771 173.441 176.117 0.157 0.000 1.293 55 I CA -0.472 60.892 61.300 0.107 0.000 0.989 55 I CB 0.320 38.409 38.000 0.148 0.000 1.301 55 I HN 0.109 8.335 8.210 0.026 0.000 0.525 56 R N 3.162 123.736 120.500 0.123 0.000 2.385 56 R HA 0.190 4.776 4.340 0.149 -0.156 0.148 56 R C -2.161 174.182 176.300 0.071 0.000 1.086 56 R CA 0.137 56.311 56.100 0.125 0.000 0.827 56 R CB -0.250 30.131 30.300 0.136 0.000 1.260 56 R HN -0.069 8.255 8.270 0.089 0.000 0.617 57 M N -1.041 118.595 119.600 0.059 0.000 1.531 57 M HA 0.242 4.743 4.480 0.035 0.000 0.170 57 M C -2.138 174.182 176.300 0.034 0.000 1.253 57 M CA 1.105 56.429 55.300 0.040 0.000 0.740 57 M CB -0.207 32.413 32.600 0.034 0.000 1.626 57 M HN 0.735 8.950 8.290 0.069 0.116 0.620 58 P HA 0.003 4.438 4.420 0.025 0.000 0.278 58 P C 0.514 177.831 177.300 0.028 0.000 1.270 58 P CA -0.175 62.943 63.100 0.030 0.000 0.800 58 P CB 0.402 32.123 31.700 0.034 0.000 1.142 59 G N -1.686 107.128 108.800 0.022 0.000 2.701 59 G HA2 -0.258 3.710 3.960 0.014 0.000 0.215 59 G HA3 -0.258 3.711 3.960 0.014 0.000 0.215 59 G C 0.896 175.808 174.900 0.020 0.000 1.297 59 G CA 1.638 46.748 45.100 0.017 0.000 0.807 59 G HN 0.025 8.327 8.290 0.020 0.000 0.608 60 M N 3.757 123.372 119.600 0.025 0.000 3.763 60 M HA -0.204 4.400 4.480 0.019 -0.112 0.183 60 M C -0.397 175.934 176.300 0.051 0.000 1.544 60 M CA 0.529 55.846 55.300 0.030 0.000 1.722 60 M CB -1.342 31.275 32.600 0.030 0.000 1.155 60 M HN -0.073 8.231 8.290 0.025 0.000 0.528 61 D N -0.405 120.022 120.400 0.044 0.000 4.495 61 D HA -0.472 4.197 4.640 0.049 0.000 0.232 61 D C 0.521 176.881 176.300 0.099 0.000 0.952 61 D CA 4.230 58.271 54.000 0.069 0.000 2.071 61 D CB -0.792 40.059 40.800 0.085 0.000 1.145 61 D HN 0.873 9.177 8.370 0.028 0.083 0.411 62 G N -3.735 105.140 108.800 0.125 0.000 2.316 62 G HA2 0.202 4.215 3.960 0.088 0.000 0.196 62 G HA3 0.202 4.165 3.960 0.141 0.082 0.196 62 G C 1.259 176.235 174.900 0.126 0.000 1.478 62 G CA 0.903 46.075 45.100 0.120 0.000 0.595 62 G HN 0.346 8.681 8.290 0.135 0.036 1.111 63 L N 2.797 124.120 121.223 0.167 0.000 2.261 63 L HA -0.181 4.316 4.340 0.261 0.000 0.216 63 L C 1.719 178.646 176.870 0.095 0.000 1.114 63 L CA 2.588 57.535 54.840 0.177 0.000 0.777 63 L CB -1.087 41.054 42.059 0.137 0.000 0.910 63 L HN -0.397 7.939 8.230 0.177 0.000 0.440 64 A N -0.934 121.927 122.820 0.067 0.000 1.940 64 A HA -0.313 4.025 4.320 0.031 0.000 0.219 64 A C 1.674 179.279 177.584 0.035 0.000 1.176 64 A CA 2.705 54.766 52.037 0.040 0.000 0.631 64 A CB -0.711 18.308 19.000 0.032 0.000 0.814 64 A HN -0.617 7.536 8.150 0.074 0.041 0.446 65 L N -1.960 119.290 121.223 0.044 0.000 2.042 65 L HA -0.263 4.093 4.340 0.027 0.000 0.210 65 L C 1.952 178.844 176.870 0.037 0.000 1.076 65 L CA 3.061 57.922 54.840 0.036 0.000 0.749 65 L CB -0.944 41.136 42.059 0.034 0.000 0.893 65 L HN -0.021 8.114 8.230 0.056 0.129 0.432 66 L N -2.162 119.090 121.223 0.049 0.000 2.042 66 L HA -0.451 3.918 4.340 0.048 0.000 0.210 66 L C 2.319 179.205 176.870 0.027 0.000 1.076 66 L CA 2.998 57.866 54.840 0.046 0.000 0.749 66 L CB -1.824 40.275 42.059 0.066 0.000 0.893 66 L HN -0.356 7.801 8.230 0.065 0.112 0.432 67 K N -1.245 119.166 120.400 0.017 0.000 2.032 67 K HA -0.468 3.850 4.320 -0.003 0.000 0.209 67 K C 2.606 179.194 176.600 -0.019 0.000 1.048 67 K CA 3.562 59.849 56.287 -0.001 0.000 0.927 67 K CB -0.215 32.285 32.500 -0.000 0.000 0.712 67 K HN -0.731 7.447 8.250 0.027 0.087 0.441 68 Q N -2.304 117.484 119.800 -0.020 0.000 2.167 68 Q HA -0.254 4.046 4.340 -0.066 0.000 0.202 68 Q C 2.642 178.570 176.000 -0.120 0.000 0.970 68 Q CA 2.494 58.264 55.803 -0.057 0.000 0.855 68 Q CB -0.273 28.445 28.738 -0.033 0.000 0.911 68 Q HN -0.659 7.527 8.270 -0.002 0.083 0.438 69 I N -0.373 120.176 120.570 -0.035 0.000 2.226 69 I HA -0.418 3.784 4.170 0.053 0.000 0.245 69 I C 2.188 178.278 176.117 -0.045 0.000 1.100 69 I CA 3.921 65.248 61.300 0.046 0.000 1.374 69 I CB -0.063 38.038 38.000 0.168 0.000 1.057 69 I HN 0.101 8.201 8.210 0.009 0.115 0.413 70 K N -2.185 118.201 120.400 -0.023 0.000 2.288 70 K HA -0.205 4.314 4.320 0.012 -0.191 0.201 70 K C 1.203 177.767 176.600 -0.060 0.000 1.048 70 K CA 2.158 58.435 56.287 -0.017 0.000 0.956 70 K CB -0.520 31.983 32.500 0.003 0.000 0.746 70 K HN -0.416 7.829 8.250 -0.009 0.000 0.461 71 Q N -0.891 118.847 119.800 -0.103 0.000 2.163 71 Q HA -0.153 4.147 4.340 -0.067 0.000 0.198 71 Q C 1.409 177.317 176.000 -0.154 0.000 0.954 71 Q CA 2.319 58.060 55.803 -0.102 0.000 0.851 71 Q CB 0.461 29.149 28.738 -0.084 0.000 0.928 71 Q HN -0.603 7.447 8.270 -0.110 0.154 0.459 72 R N -3.612 116.701 120.500 -0.311 0.000 2.167 72 R HA 0.114 4.335 4.340 -0.198 0.000 0.201 72 R C 0.734 176.837 176.300 -0.329 0.000 1.024 72 R CA 0.789 56.660 56.100 -0.383 0.000 1.053 72 R CB 2.129 32.093 30.300 -0.560 0.000 0.987 72 R HN -0.320 7.717 8.270 -0.388 0.000 0.493 73 H N -0.932 118.129 119.070 -0.015 0.000 2.502 73 H HA 0.372 4.910 4.556 -0.030 0.000 0.338 73 H C -2.342 172.971 175.328 -0.025 0.000 1.155 73 H CA -3.241 52.790 56.048 -0.028 0.000 1.237 73 H CB 0.113 29.851 29.762 -0.041 0.000 1.534 73 H HN -0.073 7.674 8.280 -0.713 0.106 0.523 74 P HA 0.232 4.668 4.420 0.027 0.000 0.285 74 P C -0.909 176.404 177.300 0.021 0.000 1.448 74 P CA -0.246 62.874 63.100 0.034 0.000 0.953 74 P CB 0.236 31.945 31.700 0.015 0.000 1.175 75 M N -0.629 118.992 119.600 0.035 0.000 2.576 75 M HA -0.543 4.343 4.480 0.066 -0.365 0.200 75 M C -1.177 175.119 176.300 -0.006 0.000 0.487 75 M CA 0.720 56.041 55.300 0.036 0.000 0.553 75 M CB -1.418 31.201 32.600 0.031 0.000 2.042 75 M HN 0.009 8.325 8.290 0.042 0.000 0.758 76 L N 0.483 121.713 121.223 0.011 0.000 2.597 76 L HA 0.184 4.450 4.340 -0.122 0.000 0.271 76 L C -2.185 174.675 176.870 -0.016 0.000 1.157 76 L CA -2.118 52.696 54.840 -0.044 0.000 0.928 76 L CB -0.177 41.868 42.059 -0.023 0.000 1.216 76 L HN -0.044 8.196 8.230 0.060 0.026 0.481 77 P HA -0.015 4.790 4.420 0.207 -0.260 0.261 77 P C -1.462 175.890 177.300 0.088 0.000 1.203 77 P CA 0.103 63.240 63.100 0.062 0.000 0.767 77 P CB 0.220 31.890 31.700 -0.050 0.000 0.785 78 V N 2.768 122.773 119.914 0.152 0.000 2.815 78 V HA 0.419 4.677 4.120 0.081 -0.090 0.314 78 V C -0.743 175.439 176.094 0.145 0.000 1.064 78 V CA -1.342 61.023 62.300 0.108 0.000 0.952 78 V CB 3.455 35.314 31.823 0.060 0.000 1.020 78 V HN -0.262 8.050 8.190 0.203 0.000 0.439 79 I N 2.758 123.383 120.570 0.091 0.000 2.500 79 I HA 0.511 4.956 4.170 0.073 -0.231 0.286 79 I C -0.738 175.362 176.117 -0.028 0.000 1.063 79 I CA -1.175 60.173 61.300 0.081 0.000 1.062 79 I CB 3.365 41.475 38.000 0.183 0.000 1.223 79 I HN 0.167 8.344 8.210 0.076 0.078 0.435 80 I N 6.272 126.654 120.570 -0.314 0.000 2.577 80 I HA 0.691 5.094 4.170 -0.149 -0.323 0.300 80 I C 1.700 177.799 176.117 -0.029 0.000 0.990 80 I CA -2.958 58.142 61.300 -0.334 0.000 1.283 80 I CB 1.204 38.634 38.000 -0.950 0.000 1.411 80 I HN -0.089 7.811 8.210 -0.517 0.000 0.515 81 M N 1.130 120.786 119.600 0.093 0.000 2.388 81 M HA 0.060 4.781 4.480 0.402 0.000 0.265 81 M C -0.039 176.335 176.300 0.123 0.000 1.088 81 M CA 1.417 56.853 55.300 0.227 0.000 1.134 81 M CB -0.064 32.619 32.600 0.138 0.000 1.384 81 M HN -0.097 8.209 8.290 0.026 0.000 0.447 82 T N -0.986 113.601 114.554 0.056 0.000 2.906 82 T HA 0.239 4.766 4.350 0.009 -0.172 0.295 82 T C -1.573 173.197 174.700 0.118 0.000 1.075 82 T CA -0.980 61.107 62.100 -0.021 0.000 1.005 82 T CB 3.319 72.031 68.868 -0.259 0.000 1.136 82 T HN -0.656 7.608 8.240 0.040 0.000 0.498 83 A N 3.596 126.449 122.820 0.054 0.000 3.453 83 A HA 0.410 4.873 4.320 0.239 0.000 0.262 83 A C -1.338 176.308 177.584 0.104 0.000 1.026 83 A CA 0.344 52.476 52.037 0.158 0.000 0.938 83 A CB 0.344 19.466 19.000 0.203 0.000 1.246 83 A HN 0.581 8.698 8.150 -0.055 0.000 0.546 84 H N -0.797 118.322 119.070 0.083 0.000 2.342 84 H HA -0.087 4.494 4.556 0.042 0.000 0.334 84 H C 0.458 175.800 175.328 0.024 0.000 1.207 84 H CA -1.004 55.073 56.048 0.048 0.000 1.810 84 H CB 0.183 29.976 29.762 0.051 0.000 1.530 84 H HN -0.252 8.027 8.280 -0.002 0.000 0.618 85 S N 0.647 116.438 115.700 0.152 0.000 2.632 85 S HA -0.030 4.452 4.470 0.021 0.000 0.267 85 S C -0.465 174.169 174.600 0.056 0.000 1.276 85 S CA -0.349 57.858 58.200 0.013 0.000 0.998 85 S CB 0.500 63.626 63.200 -0.122 0.000 0.953 85 S HN -0.154 8.106 8.310 -0.084 0.000 0.547 86 D N -0.837 119.572 120.400 0.016 0.000 3.059 86 D HA -0.269 4.371 4.640 -0.001 0.000 0.220 86 D C 0.622 176.918 176.300 -0.006 0.000 1.169 86 D CA 1.741 55.748 54.000 0.011 0.000 0.902 86 D CB -1.255 39.561 40.800 0.026 0.000 1.116 86 D HN 0.344 8.714 8.370 0.000 0.000 0.417 87 L N -1.468 119.745 121.223 -0.018 0.000 2.270 87 L HA -0.395 3.842 4.340 -0.171 0.000 0.217 87 L C 0.989 177.786 176.870 -0.121 0.000 1.107 87 L CA 2.889 57.668 54.840 -0.101 0.000 0.772 87 L CB -0.263 41.753 42.059 -0.071 0.000 0.902 87 L HN -0.207 7.968 8.230 0.010 0.060 0.439 88 D N -0.122 120.241 120.400 -0.062 0.000 2.133 88 D HA -0.313 4.302 4.640 -0.041 0.000 0.192 88 D C 2.039 178.297 176.300 -0.070 0.000 1.001 88 D CA 3.566 57.537 54.000 -0.049 0.000 0.844 88 D CB -0.889 39.895 40.800 -0.026 0.000 0.944 88 D HN 0.204 8.496 8.370 -0.039 0.055 0.447 89 A N -1.940 120.840 122.820 -0.067 0.000 2.070 89 A HA -0.165 4.125 4.320 -0.050 0.000 0.220 89 A C 0.940 178.443 177.584 -0.134 0.000 1.159 89 A CA 2.065 54.064 52.037 -0.063 0.000 0.656 89 A CB -0.556 18.434 19.000 -0.016 0.000 0.800 89 A HN -0.360 7.760 8.150 -0.049 0.000 0.453 90 A N -1.985 120.673 122.820 -0.270 0.000 1.978 90 A HA -0.231 3.883 4.320 -0.343 0.000 0.220 90 A C 1.586 178.729 177.584 -0.735 0.000 1.170 90 A CA 2.571 54.251 52.037 -0.594 0.000 0.636 90 A CB -0.628 17.669 19.000 -1.171 0.000 0.810 90 A HN -0.201 7.622 8.150 -0.246 0.179 0.448 91 V N -2.751 116.978 119.914 -0.308 0.000 2.427 91 V HA -0.500 3.703 4.120 0.139 0.000 0.248 91 V C 1.863 177.886 176.094 -0.118 0.000 1.051 91 V CA 4.109 66.363 62.300 -0.078 0.000 1.048 91 V CB -0.340 31.530 31.823 0.078 0.000 0.666 91 V HN -0.562 7.498 8.190 -0.186 0.019 0.456 92 S N -0.969 114.660 115.700 -0.117 0.000 2.442 92 S HA -0.290 4.168 4.470 -0.019 0.000 0.236 92 S C 1.201 175.756 174.600 -0.075 0.000 1.007 92 S CA 3.328 61.492 58.200 -0.059 0.000 0.965 92 S CB -0.465 62.712 63.200 -0.038 0.000 0.773 92 S HN -0.547 7.589 8.310 -0.123 0.101 0.504 93 A N 2.089 124.792 122.820 -0.194 0.000 1.855 93 A HA -0.166 4.132 4.320 -0.036 0.000 0.213 93 A C 1.743 179.288 177.584 -0.066 0.000 1.195 93 A CA 2.704 54.655 52.037 -0.144 0.000 0.610 93 A CB -0.716 18.197 19.000 -0.146 0.000 0.837 93 A HN -0.662 7.116 8.150 -0.319 0.181 0.444 94 Y N -2.353 118.025 120.300 0.131 0.000 2.256 94 Y HA -0.182 4.591 4.550 0.122 -0.149 0.288 94 Y C 2.676 178.624 175.900 0.079 0.000 1.155 94 Y CA 1.312 59.470 58.100 0.096 0.000 1.203 94 Y CB -1.044 37.442 38.460 0.044 0.000 0.980 94 Y HN -0.550 7.173 8.280 -0.928 0.000 0.530 95 Q N -2.443 117.460 119.800 0.172 0.000 2.123 95 Q HA -0.259 4.157 4.340 0.126 0.000 0.199 95 Q C 1.547 177.605 176.000 0.097 0.000 0.966 95 Q CA 1.775 57.649 55.803 0.118 0.000 0.845 95 Q CB -0.442 28.344 28.738 0.080 0.000 0.907 95 Q HN -0.620 7.700 8.270 0.117 0.021 0.439 96 Q N -2.464 117.384 119.800 0.080 0.000 2.369 96 Q HA -0.143 4.234 4.340 0.062 0.000 0.206 96 Q C 0.814 176.878 176.000 0.107 0.000 0.963 96 Q CA 1.271 57.118 55.803 0.072 0.000 0.894 96 Q CB 0.624 29.390 28.738 0.047 0.000 0.965 96 Q HN -0.501 7.719 8.270 0.062 0.087 0.475 97 G N -3.980 104.915 108.800 0.159 0.000 2.613 97 G HA2 -0.267 3.869 3.960 0.292 0.000 0.199 97 G HA3 -0.267 3.799 3.960 0.176 0.000 0.199 97 G C -1.547 173.539 174.900 0.311 0.000 0.991 97 G CA -0.653 44.587 45.100 0.234 0.000 0.756 97 G HN -0.263 7.973 8.290 0.162 0.151 0.515 98 A N 1.238 124.208 122.820 0.250 0.000 2.520 98 A HA -0.037 4.573 4.320 0.265 -0.130 0.235 98 A C -0.565 177.287 177.584 0.446 0.000 1.065 98 A CA 0.329 52.541 52.037 0.291 0.000 0.764 98 A CB 0.435 19.541 19.000 0.177 0.000 1.002 98 A HN 0.291 8.458 8.150 0.183 0.092 0.502 99 F N 3.485 123.607 119.950 0.287 0.000 2.118 99 F HA -0.209 4.451 4.527 0.222 0.000 0.293 99 F C -0.815 175.142 175.800 0.262 0.000 1.102 99 F CA 2.295 60.445 58.000 0.251 0.000 1.247 99 F CB 1.208 40.332 39.000 0.207 0.000 1.017 99 F HN 0.612 9.159 8.300 0.491 0.048 0.475 100 D N -9.048 111.542 120.400 0.315 0.000 3.024 100 D HA -0.011 4.937 4.640 0.514 0.000 0.354 100 D C -2.747 173.826 176.300 0.455 0.000 1.431 100 D CA -0.435 53.748 54.000 0.306 0.000 0.842 100 D CB 0.768 41.476 40.800 -0.153 0.000 1.437 100 D HN -0.692 7.929 8.370 0.418 0.000 0.507 101 Y N -3.280 117.162 120.300 0.236 0.000 2.462 101 Y HA 0.077 4.747 4.550 0.201 0.000 0.346 101 Y C -1.165 174.806 175.900 0.119 0.000 0.976 101 Y CA -0.641 57.576 58.100 0.195 0.000 1.044 101 Y CB 3.026 41.614 38.460 0.213 0.000 1.230 101 Y HN -0.081 8.420 8.280 0.368 0.000 0.455 102 L N 3.322 124.657 121.223 0.187 0.000 2.334 102 L HA 0.624 5.034 4.340 0.117 0.000 0.275 102 L C -1.699 175.259 176.870 0.147 0.000 1.036 102 L CA -3.998 50.928 54.840 0.144 0.000 0.807 102 L CB 2.250 44.395 42.059 0.143 0.000 1.231 102 L HN 0.743 8.908 8.230 0.105 0.127 0.438 103 P HA -0.105 4.357 4.420 0.070 0.000 0.217 103 P C -0.151 177.178 177.300 0.047 0.000 1.151 103 P CA 2.444 65.588 63.100 0.072 0.000 0.828 103 P CB 0.489 32.224 31.700 0.059 0.000 0.788 104 K N -7.811 112.639 120.400 0.084 0.000 1.927 104 K HA 0.058 4.453 4.320 0.078 -0.028 0.127 104 K C -2.720 173.970 176.600 0.150 0.000 2.420 104 K CA 0.026 56.364 56.287 0.086 0.000 1.187 104 K CB -1.147 31.380 32.500 0.045 0.000 2.694 104 K HN -0.043 8.270 8.250 0.104 0.000 0.406 105 P HA -0.054 4.451 4.420 0.140 0.000 0.270 105 P C -1.577 175.876 177.300 0.255 0.000 1.216 105 P CA 0.541 63.729 63.100 0.147 0.000 0.788 105 P CB 0.340 32.092 31.700 0.086 0.000 0.883 106 F N -1.443 118.528 119.950 0.035 0.000 1.897 106 F HA -0.031 4.520 4.527 0.040 0.000 0.231 106 F C -1.499 174.324 175.800 0.037 0.000 1.281 106 F CA 0.702 58.724 58.000 0.037 0.000 1.199 106 F CB 2.042 41.064 39.000 0.037 0.000 2.077 106 F HN 0.002 8.431 8.300 0.215 0.000 0.107 107 D N -2.012 118.620 120.400 0.387 0.000 4.393 107 D HA -0.430 4.353 4.640 0.239 0.000 0.300 107 D C -0.001 176.384 176.300 0.142 0.000 2.390 107 D CA 1.288 55.422 54.000 0.224 0.000 1.054 107 D CB -0.291 40.591 40.800 0.137 0.000 1.107 107 D HN -0.355 8.306 8.370 0.485 0.000 1.279 108 I N 0.740 121.360 120.570 0.085 0.000 2.202 108 I HA -0.340 3.851 4.170 0.035 0.000 0.242 108 I C 2.224 178.337 176.117 -0.006 0.000 1.091 108 I CA 2.098 63.416 61.300 0.031 0.000 1.368 108 I CB -0.302 37.704 38.000 0.011 0.000 1.058 108 I HN 0.272 8.535 8.210 0.088 0.000 0.410 109 D N -0.563 119.840 120.400 0.005 0.000 2.127 109 D HA -0.335 4.298 4.640 -0.012 0.000 0.190 109 D C 2.678 178.958 176.300 -0.034 0.000 1.000 109 D CA 3.738 57.733 54.000 -0.008 0.000 0.839 109 D CB -0.049 40.756 40.800 0.008 0.000 0.955 109 D HN -0.183 8.291 8.370 0.024 -0.089 0.446 110 E N -1.780 118.394 120.200 -0.044 0.000 2.216 110 E HA -0.181 4.132 4.350 -0.063 0.000 0.192 110 E C 2.012 178.484 176.600 -0.215 0.000 0.988 110 E CA 2.146 58.491 56.400 -0.092 0.000 0.834 110 E CB 0.070 29.732 29.700 -0.063 0.000 0.772 110 E HN -0.522 8.086 8.360 -0.014 -0.256 0.479 111 A N 0.030 122.677 122.820 -0.287 0.000 1.844 111 A HA -0.170 3.755 4.320 -0.658 0.000 0.212 111 A C 1.541 179.002 177.584 -0.204 0.000 1.221 111 A CA 2.935 54.701 52.037 -0.451 0.000 0.607 111 A CB -0.410 18.289 19.000 -0.501 0.000 0.878 111 A HN 0.057 8.103 8.150 -0.172 0.000 0.451 112 V N -0.003 119.847 119.914 -0.107 0.000 2.453 112 V HA -0.584 3.497 4.120 -0.065 0.000 0.252 112 V C 1.678 177.727 176.094 -0.074 0.000 1.068 112 V CA 4.855 67.113 62.300 -0.070 0.000 1.070 112 V CB -0.468 31.329 31.823 -0.044 0.000 0.664 112 V HN 0.207 8.240 8.190 -0.082 0.107 0.461 113 A N -0.229 122.548 122.820 -0.072 0.000 1.865 113 A HA -0.271 4.024 4.320 -0.042 0.000 0.217 113 A C 1.953 179.513 177.584 -0.041 0.000 1.191 113 A CA 3.301 55.309 52.037 -0.049 0.000 0.623 113 A CB -0.821 18.156 19.000 -0.037 0.000 0.826 113 A HN -0.565 7.515 8.150 -0.080 0.023 0.444 114 L N -3.013 118.179 121.223 -0.052 0.000 2.313 114 L HA -0.157 4.248 4.340 0.108 0.000 0.214 114 L C 1.737 178.546 176.870 -0.103 0.000 1.119 114 L CA 2.050 56.897 54.840 0.010 0.000 0.809 114 L CB 0.070 42.142 42.059 0.022 0.000 0.933 114 L HN -0.780 7.316 8.230 -0.094 0.077 0.449 115 V N -0.012 119.820 119.914 -0.137 0.000 2.346 115 V HA -0.493 3.490 4.120 -0.229 0.000 0.244 115 V C 1.085 177.066 176.094 -0.188 0.000 1.037 115 V CA 4.078 66.275 62.300 -0.171 0.000 1.029 115 V CB -0.007 31.756 31.823 -0.100 0.000 0.663 115 V HN 0.455 8.332 8.190 -0.117 0.243 0.454 116 E N -0.792 119.328 120.200 -0.134 0.000 2.051 116 E HA -0.414 3.866 4.350 -0.117 0.000 0.192 116 E C 2.410 178.910 176.600 -0.167 0.000 0.991 116 E CA 3.824 60.149 56.400 -0.125 0.000 0.799 116 E CB -0.164 29.481 29.700 -0.091 0.000 0.748 116 E HN -0.220 8.076 8.360 -0.108 0.000 0.449 117 R N -2.759 117.643 120.500 -0.163 0.000 2.193 117 R HA -0.227 3.933 4.340 -0.300 0.000 0.229 117 R C 1.962 178.115 176.300 -0.245 0.000 1.110 117 R CA 2.802 58.778 56.100 -0.207 0.000 0.988 117 R CB -0.703 29.575 30.300 -0.037 0.000 0.871 117 R HN -0.532 7.667 8.270 -0.120 0.000 0.458 118 A N 0.441 122.987 122.820 -0.458 0.000 1.854 118 A HA -0.166 3.372 4.320 -1.305 0.000 0.214 118 A C 1.815 179.244 177.584 -0.258 0.000 1.192 118 A CA 2.594 54.077 52.037 -0.924 0.000 0.611 118 A CB -0.277 17.899 19.000 -1.374 0.000 0.832 118 A HN -0.675 7.077 8.150 -0.400 0.158 0.442 119 I N -2.561 117.901 120.570 -0.180 0.000 2.394 119 I HA -0.533 3.650 4.170 0.022 0.000 0.251 119 I C 2.353 178.462 176.117 -0.013 0.000 1.136 119 I CA 3.934 65.204 61.300 -0.050 0.000 1.425 119 I CB -0.272 37.679 38.000 -0.081 0.000 1.079 119 I HN -0.191 7.877 8.210 -0.236 0.000 0.425 120 S N -0.893 114.752 115.700 -0.091 0.000 2.371 120 S HA -0.223 4.327 4.470 -0.057 -0.114 0.224 120 S C 1.473 176.051 174.600 -0.037 0.000 1.029 120 S CA 2.930 61.068 58.200 -0.104 0.000 0.978 120 S CB 0.179 63.251 63.200 -0.213 0.000 0.833 120 S HN -0.139 8.056 8.310 -0.152 0.024 0.466 121 H N -2.113 116.977 119.070 0.033 0.000 2.470 121 H HA -0.129 4.441 4.556 0.022 0.000 0.289 121 H C 1.412 176.745 175.328 0.009 0.000 1.033 121 H CA 2.291 58.357 56.048 0.031 0.000 1.331 121 H CB 0.541 30.354 29.762 0.085 0.000 1.414 121 H HN -0.483 7.753 8.280 -0.074 0.000 0.545 122 Y N -2.231 118.152 120.300 0.138 0.000 2.490 122 Y HA 0.031 4.648 4.550 0.112 0.000 0.285 122 Y C -0.502 175.422 175.900 0.040 0.000 1.117 122 Y CA 2.042 60.191 58.100 0.083 0.000 1.262 122 Y CB 1.243 39.725 38.460 0.036 0.000 1.043 122 Y HN -0.412 7.884 8.280 0.237 0.127 0.553 123 Q N -2.881 117.026 119.800 0.178 0.000 2.522 123 Q HA 0.255 4.654 4.340 0.099 0.000 0.285 123 Q C -2.709 173.322 176.000 0.051 0.000 0.982 123 Q CA -0.441 55.419 55.803 0.095 0.000 0.805 123 Q CB 4.529 33.303 28.738 0.059 0.000 1.457 123 Q HN -0.303 7.960 8.270 0.154 0.100 0.394 124 E N 0.000 120.221 120.200 0.034 0.000 2.725 124 E HA 0.000 4.353 4.350 0.006 0.000 0.291 124 E CA 0.000 56.410 56.400 0.017 0.000 0.976 124 E CB 0.000 29.714 29.700 0.023 0.000 0.812 124 E HN 0.000 8.382 8.360 0.037 0.000 0.440