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 2jqn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLIYKILSR AEWDAAKAQG RFEGSAVDLA DGFIHLSAGE QAQETAAKWF DATA SEQUENCE RGQANLVLLA VEAEPLGEDL KWEASRGGAR FPHLYRPLLV SEVTREADLD DATA SEQUENCE LDADGVPQLG DHLALE 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 4.513 4.480 0.055 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 T N 0.689 115.302 114.554 0.099 0.000 12.380 2 T HA -0.427 4.023 4.350 0.167 0.000 0.415 2 T C -1.196 173.512 174.700 0.013 0.000 1.471 2 T CA 1.977 64.131 62.100 0.091 0.000 2.420 2 T CB -0.775 68.120 68.868 0.045 0.000 2.818 2 T HN -0.134 8.192 8.240 0.143 0.000 0.798 3 L N 2.566 123.744 121.223 -0.075 0.000 2.623 3 L HA -0.082 4.322 4.340 -0.239 -0.208 0.281 3 L C 0.158 176.681 176.870 -0.579 0.000 1.150 3 L CA 0.128 54.799 54.840 -0.282 0.000 0.965 3 L CB -1.501 40.407 42.059 -0.252 0.000 1.303 3 L HN -0.194 7.924 8.230 -0.030 0.095 0.467 4 I N -2.152 118.143 120.570 -0.457 0.000 2.499 4 I HA 0.304 4.249 4.170 -0.375 0.000 0.296 4 I C -1.840 173.936 176.117 -0.568 0.000 0.992 4 I CA -1.411 59.621 61.300 -0.446 0.000 1.297 4 I CB 1.304 39.132 38.000 -0.287 0.000 1.410 4 I HN 0.282 8.313 8.210 -0.299 0.000 0.507 5 Y N 1.892 122.145 120.300 -0.079 0.000 2.468 5 Y HA 0.963 5.731 4.550 -0.133 -0.297 0.342 5 Y C -0.675 175.135 175.900 -0.150 0.000 1.021 5 Y CA -2.445 55.585 58.100 -0.118 0.000 1.079 5 Y CB 3.603 42.001 38.460 -0.105 0.000 1.226 5 Y HN 0.876 9.045 8.280 -0.009 0.105 0.460 6 K N 1.231 121.599 120.400 -0.053 0.000 2.463 6 K HA 0.472 4.743 4.320 -0.083 0.000 0.255 6 K C -1.944 174.518 176.600 -0.230 0.000 0.942 6 K CA -1.518 54.689 56.287 -0.133 0.000 0.814 6 K CB 3.399 35.796 32.500 -0.172 0.000 1.122 6 K HN 0.265 8.472 8.250 -0.073 0.000 0.425 7 I N 6.273 126.674 120.570 -0.282 0.000 2.353 7 I HA 0.782 4.966 4.170 -0.392 -0.249 0.293 7 I C -0.042 175.922 176.117 -0.255 0.000 0.992 7 I CA -0.884 60.158 61.300 -0.430 0.000 1.268 7 I CB 0.693 38.134 38.000 -0.931 0.000 1.387 7 I HN 0.368 8.440 8.210 -0.230 0.000 0.478 8 L N 2.191 123.291 121.223 -0.205 0.000 2.502 8 L HA 0.603 4.984 4.340 0.069 0.000 0.253 8 L C -2.221 174.640 176.870 -0.015 0.000 1.070 8 L CA -1.937 52.871 54.840 -0.052 0.000 0.871 8 L CB 3.041 45.036 42.059 -0.107 0.000 1.487 8 L HN 0.231 8.300 8.230 -0.268 0.000 0.408 9 S N -1.780 113.959 115.700 0.065 0.000 2.565 9 S HA 0.296 4.954 4.470 0.056 -0.154 0.276 9 S C 1.144 175.801 174.600 0.095 0.000 1.326 9 S CA -0.720 57.525 58.200 0.076 0.000 1.045 9 S CB 1.988 65.245 63.200 0.095 0.000 0.918 9 S HN 0.019 8.679 8.310 0.099 -0.291 0.505 10 R N 7.949 128.502 120.500 0.088 0.000 2.091 10 R HA -0.412 4.044 4.340 0.192 0.000 0.238 10 R C 1.624 178.015 176.300 0.152 0.000 1.136 10 R CA 2.970 59.152 56.100 0.137 0.000 0.959 10 R CB -0.270 30.088 30.300 0.097 0.000 0.856 10 R HN 0.474 8.782 8.270 0.062 0.000 0.437 11 A N -2.747 120.136 122.820 0.105 0.000 1.948 11 A HA -0.267 4.094 4.320 0.068 0.000 0.220 11 A C 2.243 179.891 177.584 0.107 0.000 1.177 11 A CA 3.112 55.201 52.037 0.086 0.000 0.636 11 A CB -0.826 18.215 19.000 0.068 0.000 0.815 11 A HN -0.106 8.097 8.150 0.089 0.000 0.449 12 E N -1.551 118.739 120.200 0.150 0.000 2.072 12 E HA -0.265 4.193 4.350 0.180 0.000 0.190 12 E C 1.861 178.612 176.600 0.251 0.000 0.982 12 E CA 2.394 58.919 56.400 0.208 0.000 0.803 12 E CB -0.138 29.715 29.700 0.256 0.000 0.755 12 E HN -0.638 7.697 8.360 0.144 0.111 0.453 13 W N 1.235 122.537 121.300 0.003 0.000 2.355 13 W HA -0.392 4.215 4.660 -0.087 0.000 0.309 13 W C 1.134 177.654 176.519 0.002 0.000 1.206 13 W CA 2.351 59.670 57.345 -0.044 0.000 1.284 13 W CB 0.574 29.983 29.460 -0.084 0.000 1.145 13 W HN -0.159 8.126 8.180 0.314 0.083 0.502 14 D N -1.495 118.837 120.400 -0.113 0.000 2.149 14 D HA -0.399 3.986 4.640 -0.426 0.000 0.198 14 D C 2.330 178.512 176.300 -0.197 0.000 0.990 14 D CA 3.825 57.687 54.000 -0.231 0.000 0.839 14 D CB -0.709 40.050 40.800 -0.069 0.000 0.948 14 D HN 0.057 8.485 8.370 0.098 0.000 0.460 15 A N -0.691 122.082 122.820 -0.079 0.000 1.858 15 A HA -0.255 4.032 4.320 -0.054 0.000 0.216 15 A C 1.915 179.459 177.584 -0.067 0.000 1.190 15 A CA 3.019 55.029 52.037 -0.044 0.000 0.617 15 A CB -0.770 18.243 19.000 0.021 0.000 0.827 15 A HN -0.704 7.436 8.150 -0.017 0.000 0.443 16 A N -1.472 121.329 122.820 -0.031 0.000 1.908 16 A HA -0.272 4.181 4.320 0.053 -0.101 0.218 16 A C 1.763 179.212 177.584 -0.225 0.000 1.181 16 A CA 2.877 54.909 52.037 -0.009 0.000 0.627 16 A CB -0.589 18.558 19.000 0.245 0.000 0.818 16 A HN -0.118 8.052 8.150 0.034 0.000 0.445 17 K N -1.676 118.410 120.400 -0.523 0.000 2.147 17 K HA -0.290 3.699 4.320 -0.552 0.000 0.205 17 K C 1.990 178.421 176.600 -0.281 0.000 1.049 17 K CA 2.667 58.612 56.287 -0.570 0.000 0.936 17 K CB -0.039 31.952 32.500 -0.849 0.000 0.722 17 K HN 0.201 7.966 8.250 -0.631 0.106 0.446 18 A N -1.095 121.600 122.820 -0.208 0.000 1.898 18 A HA -0.128 4.122 4.320 -0.116 0.000 0.216 18 A C 2.009 179.541 177.584 -0.087 0.000 1.181 18 A CA 2.351 54.315 52.037 -0.122 0.000 0.620 18 A CB -0.383 18.562 19.000 -0.092 0.000 0.819 18 A HN -0.281 7.615 8.150 -0.226 0.119 0.442 19 Q N -3.508 116.245 119.800 -0.079 0.000 2.187 19 Q HA -0.109 4.207 4.340 -0.041 0.000 0.199 19 Q C 1.213 177.187 176.000 -0.044 0.000 0.957 19 Q CA 0.615 56.389 55.803 -0.048 0.000 0.857 19 Q CB 0.772 29.491 28.738 -0.030 0.000 0.929 19 Q HN -0.460 7.677 8.270 -0.090 0.079 0.453 20 G N -1.519 107.242 108.800 -0.065 0.000 2.176 20 G HA2 -0.342 3.576 3.960 -0.070 0.000 0.253 20 G HA3 -0.342 3.600 3.960 -0.029 0.000 0.253 20 G C -1.649 173.252 174.900 0.001 0.000 0.979 20 G CA 0.143 45.217 45.100 -0.044 0.000 0.641 20 G HN 0.362 8.455 8.290 -0.104 0.134 0.530 21 R N -3.344 117.168 120.500 0.019 0.000 2.698 21 R HA 0.369 4.768 4.340 0.098 0.000 0.275 21 R C -3.071 173.318 176.300 0.149 0.000 1.001 21 R CA -1.988 54.157 56.100 0.073 0.000 0.896 21 R CB 2.968 33.289 30.300 0.035 0.000 1.218 21 R HN -0.715 7.487 8.270 -0.004 0.066 0.462 22 F N 3.104 123.075 119.950 0.035 0.000 2.532 22 F HA 0.344 4.890 4.527 0.032 0.000 0.365 22 F C -2.051 173.769 175.800 0.033 0.000 1.112 22 F CA -1.943 56.087 58.000 0.050 0.000 1.082 22 F CB 2.829 41.900 39.000 0.119 0.000 1.319 22 F HN 0.508 8.855 8.300 0.258 0.107 0.457 23 E N 6.367 126.335 120.200 -0.387 0.000 2.392 23 E HA -0.089 4.170 4.350 -0.152 0.000 0.256 23 E C -0.171 176.115 176.600 -0.523 0.000 1.145 23 E CA -1.311 54.895 56.400 -0.324 0.000 0.929 23 E CB 0.784 30.351 29.700 -0.222 0.000 0.998 23 E HN 0.096 8.249 8.360 -0.345 0.000 0.442 24 G N -1.292 107.351 108.800 -0.261 0.000 2.307 24 G HA2 -0.133 3.715 3.960 -0.187 0.000 0.271 24 G HA3 -0.133 3.741 3.960 -0.144 0.000 0.271 24 G C -0.714 174.027 174.900 -0.265 0.000 1.191 24 G CA 0.031 44.997 45.100 -0.222 0.000 1.024 24 G HN 0.060 8.258 8.290 -0.154 0.000 0.441 25 S N 3.254 118.789 115.700 -0.275 0.000 2.584 25 S HA -0.059 4.287 4.470 -0.207 0.000 0.270 25 S C 1.360 175.892 174.600 -0.113 0.000 1.346 25 S CA -1.423 56.672 58.200 -0.175 0.000 1.018 25 S CB 1.235 64.406 63.200 -0.049 0.000 0.899 25 S HN -0.365 7.781 8.310 -0.273 0.000 0.542 26 A N 5.218 127.987 122.820 -0.086 0.000 1.948 26 A HA -0.238 4.024 4.320 -0.096 0.000 0.220 26 A C 1.931 179.482 177.584 -0.055 0.000 1.177 26 A CA 2.861 54.853 52.037 -0.075 0.000 0.636 26 A CB -0.387 18.579 19.000 -0.057 0.000 0.815 26 A HN 0.769 8.871 8.150 -0.080 0.000 0.449 27 V N -1.815 118.087 119.914 -0.021 0.000 2.295 27 V HA -0.577 3.537 4.120 -0.010 0.000 0.246 27 V C 1.502 177.641 176.094 0.074 0.000 1.049 27 V CA 4.185 66.498 62.300 0.021 0.000 1.024 27 V CB -0.489 31.374 31.823 0.066 0.000 0.648 27 V HN -0.669 7.498 8.190 -0.014 0.015 0.447 28 D N 0.392 120.788 120.400 -0.008 0.000 2.097 28 D HA -0.219 4.371 4.640 -0.083 0.000 0.195 28 D C 2.958 179.224 176.300 -0.056 0.000 0.989 28 D CA 3.718 57.644 54.000 -0.123 0.000 0.827 28 D CB -0.016 40.608 40.800 -0.292 0.000 0.966 28 D HN -0.788 7.559 8.370 -0.038 0.000 0.456 29 L N -1.997 119.146 121.223 -0.135 0.000 2.131 29 L HA -0.235 3.895 4.340 -0.351 0.000 0.210 29 L C 2.142 178.919 176.870 -0.155 0.000 1.092 29 L CA 2.714 57.419 54.840 -0.225 0.000 0.759 29 L CB -0.400 41.516 42.059 -0.238 0.000 0.903 29 L HN 0.161 8.313 8.230 -0.130 0.000 0.435 30 A N -1.520 121.248 122.820 -0.086 0.000 1.933 30 A HA -0.200 4.073 4.320 -0.079 0.000 0.218 30 A C 0.714 178.270 177.584 -0.047 0.000 1.175 30 A CA 2.398 54.394 52.037 -0.067 0.000 0.628 30 A CB -0.126 18.839 19.000 -0.059 0.000 0.814 30 A HN 0.076 7.983 8.150 -0.071 0.201 0.444 31 D N -2.052 118.348 120.400 -0.000 0.000 2.144 31 D HA -0.103 4.523 4.640 -0.022 0.000 0.207 31 D C 0.354 176.672 176.300 0.030 0.000 0.970 31 D CA 1.063 55.079 54.000 0.026 0.000 0.853 31 D CB 1.708 42.562 40.800 0.089 0.000 1.007 31 D HN -0.574 7.817 8.370 0.036 0.000 0.469 32 G N -2.420 106.409 108.800 0.049 0.000 3.069 32 G HA2 -0.077 3.862 3.960 -0.036 0.000 0.235 32 G HA3 -0.077 3.858 3.960 -0.042 0.000 0.235 32 G C -1.474 173.524 174.900 0.163 0.000 3.841 32 G CA -0.430 44.683 45.100 0.021 0.000 0.498 32 G HN -0.074 8.265 8.290 0.082 0.000 0.354 33 F N -3.984 115.911 119.950 -0.091 0.000 2.183 33 F HA -0.537 3.922 4.527 -0.114 0.000 0.318 33 F C -0.594 175.144 175.800 -0.103 0.000 0.132 33 F CA 1.772 59.686 58.000 -0.144 0.000 0.912 33 F CB -0.164 38.621 39.000 -0.359 0.000 4.135 33 F HN -0.940 7.163 8.300 -0.329 0.000 0.137 34 I N -0.416 120.200 120.570 0.077 0.000 2.691 34 I HA -0.259 3.980 4.170 -0.209 -0.195 0.288 34 I C -0.235 175.802 176.117 -0.134 0.000 1.143 34 I CA 0.711 61.963 61.300 -0.080 0.000 1.364 34 I CB -0.893 37.110 38.000 0.006 0.000 1.435 34 I HN -0.082 8.229 8.210 0.169 0.000 0.551 35 H N 6.556 125.579 119.070 -0.079 0.000 2.846 35 H HA 0.116 4.263 4.556 -0.682 0.000 0.278 35 H C -1.095 174.057 175.328 -0.293 0.000 1.117 35 H CA -1.985 53.845 56.048 -0.364 0.000 1.406 35 H CB -1.444 28.103 29.762 -0.358 0.000 1.445 35 H HN 0.056 8.104 8.280 -0.866 -0.287 0.469 36 L N 3.565 124.666 121.223 -0.203 0.000 2.431 36 L HA 0.129 4.418 4.340 -0.086 0.000 0.260 36 L C -0.009 176.800 176.870 -0.102 0.000 1.098 36 L CA -0.570 54.181 54.840 -0.149 0.000 0.800 36 L CB 1.626 43.559 42.059 -0.209 0.000 1.210 36 L HN 0.116 8.166 8.230 -0.301 0.000 0.465 37 S N -2.164 113.522 115.700 -0.023 0.000 2.540 37 S HA 0.311 4.999 4.470 0.202 -0.097 0.275 37 S C -1.118 173.557 174.600 0.124 0.000 1.123 37 S CA -1.772 56.507 58.200 0.132 0.000 0.907 37 S CB 3.185 66.519 63.200 0.224 0.000 1.081 37 S HN 0.351 8.641 8.310 -0.034 0.000 0.476 38 A N 2.868 125.787 122.820 0.164 0.000 2.406 38 A HA 0.067 4.504 4.320 0.195 0.000 0.243 38 A C 0.846 178.619 177.584 0.313 0.000 1.082 38 A CA -0.596 51.592 52.037 0.252 0.000 0.786 38 A CB 0.716 19.946 19.000 0.383 0.000 1.029 38 A HN 0.332 8.928 8.150 0.178 -0.339 0.495 39 G N -0.017 109.013 108.800 0.384 0.000 2.556 39 G HA2 -0.434 3.762 3.960 0.393 0.000 0.220 39 G HA3 -0.434 3.738 3.960 0.353 0.000 0.220 39 G C 1.231 176.236 174.900 0.175 0.000 1.156 39 G CA 2.487 47.798 45.100 0.352 0.000 0.766 39 G HN 0.272 8.776 8.290 0.357 0.000 0.583 40 E N 0.239 120.537 120.200 0.163 0.000 2.072 40 E HA -0.412 3.993 4.350 0.093 0.000 0.191 40 E C 2.546 179.228 176.600 0.136 0.000 0.985 40 E CA 3.160 59.631 56.400 0.119 0.000 0.801 40 E CB -0.521 29.239 29.700 0.100 0.000 0.750 40 E HN 0.362 8.831 8.360 0.182 0.000 0.452 41 Q N -0.710 119.197 119.800 0.178 0.000 2.079 41 Q HA -0.310 4.163 4.340 0.221 0.000 0.200 41 Q C 2.422 178.575 176.000 0.254 0.000 0.974 41 Q CA 3.007 58.957 55.803 0.244 0.000 0.840 41 Q CB -0.321 28.603 28.738 0.310 0.000 0.898 41 Q HN -0.654 7.730 8.270 0.190 0.000 0.430 42 A N 0.202 123.140 122.820 0.197 0.000 1.877 42 A HA -0.334 4.063 4.320 0.129 0.000 0.216 42 A C 2.005 179.630 177.584 0.068 0.000 1.186 42 A CA 3.285 55.389 52.037 0.112 0.000 0.620 42 A CB -0.808 18.222 19.000 0.049 0.000 0.822 42 A HN 0.572 8.847 8.150 0.208 0.000 0.443 43 Q N -0.524 119.304 119.800 0.047 0.000 2.030 43 Q HA -0.396 3.939 4.340 -0.008 0.000 0.204 43 Q C 2.190 178.238 176.000 0.080 0.000 0.986 43 Q CA 3.169 58.991 55.803 0.032 0.000 0.843 43 Q CB -0.447 28.305 28.738 0.024 0.000 0.904 43 Q HN -0.430 7.873 8.270 0.056 0.000 0.420 44 E N -0.631 119.635 120.200 0.111 0.000 2.023 44 E HA -0.329 4.075 4.350 0.089 0.000 0.196 44 E C 2.312 179.016 176.600 0.173 0.000 1.003 44 E CA 3.240 59.715 56.400 0.125 0.000 0.809 44 E CB -0.050 29.734 29.700 0.140 0.000 0.755 44 E HN -0.618 7.811 8.360 0.114 0.000 0.449 45 T N 2.020 116.725 114.554 0.253 0.000 2.803 45 T HA -0.384 4.208 4.350 0.403 0.000 0.269 45 T C 1.834 176.809 174.700 0.458 0.000 1.052 45 T CA 3.892 66.219 62.100 0.377 0.000 1.136 45 T CB -0.251 68.844 68.868 0.377 0.000 0.864 45 T HN -0.188 8.201 8.240 0.247 0.000 0.467 46 A N 1.394 124.431 122.820 0.361 0.000 1.877 46 A HA -0.436 4.313 4.320 0.715 0.000 0.216 46 A C 1.090 178.812 177.584 0.230 0.000 1.186 46 A CA 3.077 55.327 52.037 0.356 0.000 0.620 46 A CB -0.775 18.282 19.000 0.096 0.000 0.822 46 A HN 0.161 8.359 8.150 0.242 0.098 0.443 47 A N -4.052 118.842 122.820 0.124 0.000 1.969 47 A HA -0.299 4.047 4.320 0.042 0.000 0.218 47 A C 1.724 179.299 177.584 -0.015 0.000 1.169 47 A CA 2.381 54.446 52.037 0.047 0.000 0.635 47 A CB -0.493 18.522 19.000 0.025 0.000 0.810 47 A HN -0.396 7.746 8.150 0.122 0.082 0.445 48 K N -2.993 117.383 120.400 -0.040 0.000 2.021 48 K HA -0.124 4.015 4.320 -0.302 0.000 0.205 48 K C 1.892 178.221 176.600 -0.452 0.000 1.047 48 K CA 2.950 59.057 56.287 -0.300 0.000 0.943 48 K CB 0.542 32.819 32.500 -0.372 0.000 0.725 48 K HN -0.584 7.593 8.250 0.057 0.108 0.439 49 W N -3.346 117.904 121.300 -0.084 0.000 2.798 49 W HA -0.042 4.500 4.660 -0.197 0.000 0.260 49 W C 1.698 178.034 176.519 -0.304 0.000 1.165 49 W CA 1.919 59.108 57.345 -0.261 0.000 1.501 49 W CB 0.647 29.824 29.460 -0.471 0.000 1.023 49 W HN 0.254 8.417 8.180 0.150 0.107 0.615 50 F N -2.391 117.665 119.950 0.177 0.000 2.797 50 F HA 0.075 4.819 4.527 0.099 -0.157 0.302 50 F C 0.430 176.253 175.800 0.038 0.000 1.130 50 F CA 0.519 58.573 58.000 0.090 0.000 1.387 50 F CB -0.245 38.787 39.000 0.054 0.000 1.107 50 F HN -0.869 7.625 8.300 0.323 0.000 0.577 51 R N -0.839 119.743 120.500 0.138 0.000 2.640 51 R HA -0.345 4.118 4.340 0.073 -0.079 0.270 51 R C 0.994 177.325 176.300 0.050 0.000 1.024 51 R CA 1.034 57.173 56.100 0.065 0.000 1.085 51 R CB -0.528 29.776 30.300 0.006 0.000 0.963 51 R HN -0.681 7.578 8.270 0.107 0.076 0.426 52 G N 3.454 112.278 108.800 0.039 0.000 2.267 52 G HA2 -0.498 3.474 3.960 0.021 0.000 0.257 52 G HA3 -0.498 3.475 3.960 0.023 0.000 0.257 52 G C -0.559 174.367 174.900 0.044 0.000 0.998 52 G CA 0.140 45.258 45.100 0.031 0.000 0.620 52 G HN 0.790 9.101 8.290 0.035 0.000 0.529 53 Q N 2.107 121.950 119.800 0.072 0.000 2.423 53 Q HA -0.015 4.364 4.340 0.065 0.000 0.235 53 Q C -1.004 175.031 176.000 0.058 0.000 1.100 53 Q CA -1.143 54.709 55.803 0.082 0.000 0.908 53 Q CB -0.328 28.497 28.738 0.145 0.000 1.312 53 Q HN -0.523 7.698 8.270 0.092 0.104 0.497 54 A N 6.047 128.888 122.820 0.036 0.000 3.258 54 A HA 0.281 4.607 4.320 0.009 0.000 0.275 54 A C -1.238 176.355 177.584 0.015 0.000 1.452 54 A CA -0.663 51.384 52.037 0.018 0.000 1.120 54 A CB -1.144 17.864 19.000 0.013 0.000 1.107 54 A HN 0.426 8.597 8.150 0.036 0.000 0.651 55 N N -2.286 116.425 118.700 0.019 0.000 2.498 55 N HA 0.074 4.819 4.740 0.010 0.000 0.272 55 N C -1.656 173.859 175.510 0.008 0.000 1.534 55 N CA 0.074 53.135 53.050 0.018 0.000 0.873 55 N CB 0.336 38.843 38.487 0.033 0.000 1.415 55 N HN -0.544 7.775 8.380 0.026 0.076 0.496 56 L N -0.040 121.168 121.223 -0.025 0.000 2.375 56 L HA 0.796 5.289 4.340 -0.043 -0.178 0.268 56 L C -0.741 176.049 176.870 -0.133 0.000 1.058 56 L CA -0.813 53.983 54.840 -0.074 0.000 0.803 56 L CB 2.101 44.092 42.059 -0.114 0.000 1.212 56 L HN -0.760 7.452 8.230 -0.031 0.000 0.451 57 V N -0.391 119.405 119.914 -0.196 0.000 2.540 57 V HA 0.218 4.296 4.120 -0.253 -0.110 0.302 57 V C -1.930 173.940 176.094 -0.373 0.000 1.035 57 V CA -1.115 61.008 62.300 -0.295 0.000 0.873 57 V CB 2.941 34.529 31.823 -0.391 0.000 0.992 57 V HN 0.859 8.837 8.190 -0.187 0.100 0.428 58 L N 7.894 128.904 121.223 -0.355 0.000 2.270 58 L HA 0.289 4.444 4.340 -0.308 0.000 0.286 58 L C -1.645 175.065 176.870 -0.266 0.000 1.059 58 L CA -1.273 53.383 54.840 -0.306 0.000 0.839 58 L CB 0.842 42.706 42.059 -0.326 0.000 1.221 58 L HN 0.637 8.552 8.230 -0.325 0.120 0.431 59 L N 7.086 128.124 121.223 -0.307 0.000 2.283 59 L HA 0.190 4.290 4.340 -0.400 0.000 0.287 59 L C -1.139 175.657 176.870 -0.124 0.000 1.073 59 L CA -0.791 53.851 54.840 -0.330 0.000 0.822 59 L CB -0.105 41.673 42.059 -0.468 0.000 1.186 59 L HN 0.494 8.535 8.230 -0.316 0.000 0.436 60 A N 5.847 128.621 122.820 -0.076 0.000 2.260 60 A HA 0.650 4.978 4.320 -0.251 -0.159 0.308 60 A C -1.475 176.020 177.584 -0.149 0.000 1.254 60 A CA -1.655 50.313 52.037 -0.115 0.000 0.874 60 A CB 1.595 20.602 19.000 0.012 0.000 1.153 60 A HN 0.947 9.040 8.150 -0.095 0.000 0.527 61 V N 4.374 124.163 119.914 -0.209 0.000 2.540 61 V HA 0.134 4.202 4.120 -0.088 0.000 0.302 61 V C -0.992 175.024 176.094 -0.130 0.000 1.035 61 V CA -1.514 60.706 62.300 -0.133 0.000 0.873 61 V CB 3.417 35.172 31.823 -0.112 0.000 0.992 61 V HN 0.778 8.778 8.190 -0.317 0.000 0.428 62 E N 6.763 126.921 120.200 -0.070 0.000 2.222 62 E HA -0.189 4.126 4.350 -0.058 0.000 0.312 62 E C 0.040 176.636 176.600 -0.007 0.000 1.263 62 E CA -0.185 56.191 56.400 -0.041 0.000 1.356 62 E CB -1.973 27.716 29.700 -0.018 0.000 1.180 62 E HN 0.024 8.354 8.360 -0.050 0.000 0.494 63 A N 3.532 126.350 122.820 -0.003 0.000 1.860 63 A HA -0.438 3.903 4.320 0.036 0.000 0.366 63 A C -0.170 177.448 177.584 0.055 0.000 4.748 63 A CA 2.627 54.699 52.037 0.059 0.000 1.055 63 A CB -0.717 18.376 19.000 0.155 0.000 1.321 63 A HN 0.457 8.523 8.150 -0.044 0.058 0.660 64 E N -3.841 116.394 120.200 0.058 0.000 7.597 64 E HA -0.140 4.236 4.350 0.043 0.000 0.453 64 E C -1.631 175.012 176.600 0.072 0.000 0.390 64 E CA -0.094 56.337 56.400 0.051 0.000 0.710 64 E CB -1.351 28.371 29.700 0.035 0.000 0.966 64 E HN -0.168 8.199 8.360 0.055 0.025 0.263 65 P HA 0.020 4.488 4.420 0.080 0.000 0.269 65 P C -1.005 176.330 177.300 0.058 0.000 1.461 65 P CA 0.315 63.452 63.100 0.061 0.000 0.809 65 P CB -0.952 30.771 31.700 0.039 0.000 1.503 66 L N -3.282 117.977 121.223 0.060 0.000 2.796 66 L HA 0.379 4.741 4.340 0.038 0.000 0.235 66 L C 0.525 177.432 176.870 0.063 0.000 1.344 66 L CA -2.055 52.814 54.840 0.049 0.000 1.245 66 L CB -2.678 39.404 42.059 0.039 0.000 1.556 66 L HN -0.418 7.722 8.230 0.065 0.129 0.423 67 G N 1.152 109.998 108.800 0.076 0.000 2.527 67 G HA2 -0.334 4.006 3.960 0.142 0.000 0.219 67 G HA3 -0.334 3.687 3.960 0.101 0.000 0.219 67 G C 0.628 175.555 174.900 0.045 0.000 1.117 67 G CA 1.932 47.090 45.100 0.096 0.000 0.759 67 G HN -0.268 7.992 8.290 0.070 0.072 0.556 68 E N -0.533 119.674 120.200 0.011 0.000 2.077 68 E HA -0.261 4.050 4.350 -0.065 0.000 0.193 68 E C 0.383 176.942 176.600 -0.067 0.000 0.989 68 E CA 2.720 59.096 56.400 -0.040 0.000 0.800 68 E CB -0.588 29.093 29.700 -0.031 0.000 0.746 68 E HN 0.152 8.463 8.360 0.021 0.061 0.452 69 D N -2.284 118.118 120.400 0.004 0.000 2.431 69 D HA 0.163 4.813 4.640 0.018 0.000 0.227 69 D C -1.157 175.246 176.300 0.172 0.000 1.030 69 D CA 1.214 55.250 54.000 0.060 0.000 0.897 69 D CB 2.473 43.305 40.800 0.054 0.000 1.058 69 D HN -0.413 7.972 8.370 0.024 0.000 0.500 70 L N 1.786 123.080 121.223 0.118 0.000 2.272 70 L HA 0.414 5.004 4.340 0.116 -0.180 0.284 70 L C -2.370 174.587 176.870 0.144 0.000 1.045 70 L CA -0.947 53.956 54.840 0.106 0.000 0.842 70 L CB 0.760 42.842 42.059 0.038 0.000 1.224 70 L HN -0.069 8.212 8.230 0.085 0.000 0.430 71 K N 6.714 127.246 120.400 0.220 0.000 2.307 71 K HA 0.424 4.912 4.320 0.279 0.000 0.263 71 K C -1.013 175.738 176.600 0.251 0.000 0.973 71 K CA -1.452 54.998 56.287 0.271 0.000 0.846 71 K CB 2.305 34.990 32.500 0.309 0.000 1.100 71 K HN 0.410 8.834 8.250 0.291 0.000 0.438 72 W N 4.134 125.524 121.300 0.150 0.000 2.229 72 W HA -0.124 4.829 4.660 0.161 -0.196 0.475 72 W C -0.707 175.909 176.519 0.161 0.000 0.936 72 W CA 0.493 57.920 57.345 0.137 0.000 1.783 72 W CB -1.243 28.256 29.460 0.065 0.000 1.760 72 W HN 0.691 9.262 8.180 0.652 0.000 0.318 73 E N 2.454 122.893 120.200 0.398 0.000 2.191 73 E HA 0.200 4.702 4.350 0.252 0.000 0.278 73 E C -1.039 175.745 176.600 0.305 0.000 0.972 73 E CA -2.063 54.528 56.400 0.319 0.000 0.804 73 E CB 2.968 32.830 29.700 0.270 0.000 1.110 73 E HN -0.290 8.253 8.360 0.449 0.086 0.394 74 A N 7.816 130.756 122.820 0.200 0.000 2.545 74 A HA 0.145 4.725 4.320 0.157 -0.167 0.297 74 A C -0.431 177.273 177.584 0.199 0.000 1.340 74 A CA -0.382 51.757 52.037 0.169 0.000 1.016 74 A CB -0.685 18.379 19.000 0.106 0.000 1.122 74 A HN 0.484 8.733 8.150 0.166 0.000 0.537 75 S N 4.074 119.979 115.700 0.341 0.000 2.576 75 S HA -0.062 4.506 4.470 0.163 0.000 0.276 75 S C 0.966 175.695 174.600 0.214 0.000 1.339 75 S CA -0.129 58.245 58.200 0.290 0.000 1.039 75 S CB 0.629 64.087 63.200 0.429 0.000 0.902 75 S HN -0.394 8.212 8.310 0.492 0.000 0.516 76 R N 2.148 122.724 120.500 0.126 0.000 3.863 76 R HA -0.342 4.039 4.340 0.067 0.000 0.313 76 R C -0.336 176.020 176.300 0.094 0.000 1.202 76 R CA 0.713 56.870 56.100 0.096 0.000 0.852 76 R CB -2.096 28.266 30.300 0.104 0.000 1.292 76 R HN 0.706 9.034 8.270 0.096 0.000 0.519 77 G N -3.496 105.360 108.800 0.094 0.000 2.295 77 G HA2 -0.312 3.692 3.960 0.075 0.000 0.287 77 G HA3 -0.312 3.686 3.960 0.064 0.000 0.287 77 G C -0.574 174.374 174.900 0.080 0.000 1.055 77 G CA 0.332 45.478 45.100 0.078 0.000 0.922 77 G HN -0.219 8.087 8.290 0.100 0.045 0.503 78 G N -0.556 108.304 108.800 0.099 0.000 2.830 78 G HA2 0.136 4.133 3.960 0.062 0.000 0.177 78 G HA3 0.136 4.157 3.960 0.101 0.000 0.177 78 G C -1.840 173.086 174.900 0.043 0.000 1.649 78 G CA 0.581 45.729 45.100 0.081 0.000 0.867 78 G HN -0.357 8.009 8.290 0.127 0.000 0.780 79 A N 0.569 123.394 122.820 0.007 0.000 2.340 79 A HA 0.298 4.533 4.320 -0.141 0.000 0.268 79 A C -0.942 176.462 177.584 -0.299 0.000 1.100 79 A CA -0.494 51.410 52.037 -0.221 0.000 0.803 79 A CB 1.099 19.820 19.000 -0.465 0.000 1.043 79 A HN 0.175 8.384 8.150 0.098 0.000 0.488 80 R N 0.600 120.968 120.500 -0.220 0.000 2.308 80 R HA -0.061 4.479 4.340 0.101 -0.139 0.325 80 R C -0.923 175.348 176.300 -0.049 0.000 1.161 80 R CA -0.706 55.395 56.100 0.001 0.000 1.022 80 R CB -0.969 29.429 30.300 0.163 0.000 1.091 80 R HN 0.238 8.399 8.270 -0.181 0.000 0.497 81 F N 4.314 124.380 119.950 0.194 0.000 2.411 81 F HA 0.281 4.783 4.527 -0.041 0.000 0.350 81 F C -1.756 173.944 175.800 -0.166 0.000 1.114 81 F CA -2.844 55.144 58.000 -0.021 0.000 1.135 81 F CB 1.102 40.031 39.000 -0.118 0.000 1.120 81 F HN 0.126 8.601 8.300 0.291 0.000 0.495 82 P HA -0.020 4.280 4.420 -0.472 -0.163 0.263 82 P C -1.265 175.843 177.300 -0.320 0.000 1.247 82 P CA -0.059 62.698 63.100 -0.571 0.000 0.876 82 P CB -0.790 30.215 31.700 -1.159 0.000 0.928 83 H N 5.722 124.742 119.070 -0.084 0.000 2.562 83 H HA 0.408 5.100 4.556 -0.092 -0.191 0.314 83 H C -0.526 174.710 175.328 -0.153 0.000 1.079 83 H CA -0.079 55.895 56.048 -0.124 0.000 1.349 83 H CB 1.587 31.228 29.762 -0.202 0.000 1.432 83 H HN 0.979 9.293 8.280 0.209 0.091 0.479 84 L N 4.799 125.990 121.223 -0.054 0.000 2.260 84 L HA 0.322 4.930 4.340 0.078 -0.221 0.289 84 L C -1.399 175.436 176.870 -0.058 0.000 1.057 84 L CA -1.475 53.363 54.840 -0.002 0.000 0.811 84 L CB 0.672 42.736 42.059 0.009 0.000 1.184 84 L HN 0.600 8.789 8.230 -0.068 0.000 0.429 85 Y N 6.456 126.690 120.300 -0.110 0.000 2.471 85 Y HA -0.147 4.074 4.550 -0.548 0.000 0.321 85 Y C -0.949 174.894 175.900 -0.096 0.000 1.195 85 Y CA 0.302 58.183 58.100 -0.364 0.000 1.272 85 Y CB -0.572 37.530 38.460 -0.597 0.000 1.097 85 Y HN 0.488 8.945 8.280 0.294 0.000 0.507 86 R N -3.930 116.646 120.500 0.128 0.000 2.739 86 R HA 0.348 4.785 4.340 0.162 0.000 0.271 86 R C -2.979 173.388 176.300 0.113 0.000 1.010 86 R CA -3.417 52.760 56.100 0.128 0.000 0.897 86 R CB 0.471 30.823 30.300 0.087 0.000 1.236 86 R HN -0.870 7.352 8.270 0.104 0.110 0.466 87 P HA -0.174 4.283 4.420 0.062 0.000 0.265 87 P C -1.310 176.053 177.300 0.106 0.000 1.187 87 P CA 0.072 63.217 63.100 0.076 0.000 0.766 87 P CB 0.450 32.176 31.700 0.044 0.000 0.820 88 L N 4.737 126.061 121.223 0.168 0.000 2.334 88 L HA 0.222 4.641 4.340 0.131 0.000 0.286 88 L C -1.148 175.843 176.870 0.202 0.000 1.108 88 L CA -1.029 53.926 54.840 0.192 0.000 0.875 88 L CB 0.108 42.322 42.059 0.258 0.000 1.246 88 L HN 0.216 8.564 8.230 0.196 0.000 0.439 89 L N 6.200 127.503 121.223 0.133 0.000 2.455 89 L HA -0.134 4.275 4.340 0.115 0.000 0.272 89 L C 1.433 178.384 176.870 0.136 0.000 1.174 89 L CA 0.387 55.296 54.840 0.115 0.000 0.869 89 L CB -0.313 41.790 42.059 0.074 0.000 1.130 89 L HN 0.066 8.360 8.230 0.106 0.000 0.474 90 V N 6.439 126.432 119.914 0.132 0.000 2.392 90 V HA -0.468 3.829 4.120 0.295 0.000 0.249 90 V C 1.714 177.886 176.094 0.130 0.000 1.059 90 V CA 4.251 66.645 62.300 0.157 0.000 1.051 90 V CB -0.110 31.709 31.823 -0.006 0.000 0.658 90 V HN 0.439 8.576 8.190 0.100 0.113 0.455 91 S N -2.663 113.082 115.700 0.075 0.000 2.547 91 S HA -0.224 4.283 4.470 0.062 0.000 0.235 91 S C 0.290 174.927 174.600 0.062 0.000 0.980 91 S CA 2.328 60.563 58.200 0.060 0.000 0.941 91 S CB -0.091 63.131 63.200 0.037 0.000 0.763 91 S HN -0.222 8.115 8.310 0.059 0.008 0.532 92 E N -0.366 119.878 120.200 0.072 0.000 2.250 92 E HA 0.027 4.405 4.350 0.046 0.000 0.192 92 E C 0.030 176.662 176.600 0.054 0.000 0.986 92 E CA 0.220 56.655 56.400 0.058 0.000 0.849 92 E CB 0.737 30.472 29.700 0.058 0.000 0.797 92 E HN -0.447 7.761 8.360 0.087 0.204 0.482 93 V N -0.226 119.736 119.914 0.079 0.000 2.740 93 V HA -0.238 3.893 4.120 0.018 0.000 0.303 93 V C 0.597 176.718 176.094 0.045 0.000 1.054 93 V CA 1.268 63.602 62.300 0.056 0.000 1.106 93 V CB -0.012 31.870 31.823 0.098 0.000 0.957 93 V HN -0.648 7.501 8.190 0.114 0.109 0.486 94 T N 8.556 123.115 114.554 0.008 0.000 2.643 94 T HA -0.158 4.205 4.350 0.021 0.000 0.256 94 T C 0.229 174.944 174.700 0.025 0.000 1.061 94 T CA 2.599 64.705 62.100 0.011 0.000 1.163 94 T CB 0.595 69.456 68.868 -0.012 0.000 0.865 94 T HN 0.024 8.253 8.240 -0.018 0.000 0.407 95 R N -2.643 117.862 120.500 0.009 0.000 2.739 95 R HA 0.403 4.772 4.340 0.050 0.000 0.271 95 R C -2.368 173.914 176.300 -0.031 0.000 1.010 95 R CA -0.972 55.140 56.100 0.021 0.000 0.897 95 R CB 4.217 34.537 30.300 0.033 0.000 1.236 95 R HN -0.574 7.686 8.270 -0.017 0.000 0.466 96 E N 0.374 120.557 120.200 -0.030 0.000 2.249 96 E HA 0.830 5.167 4.350 -0.262 -0.144 0.263 96 E C -1.242 175.312 176.600 -0.078 0.000 0.950 96 E CA -1.787 54.522 56.400 -0.152 0.000 0.827 96 E CB 2.883 32.474 29.700 -0.183 0.000 1.220 96 E HN 0.237 8.616 8.360 0.032 0.000 0.411 97 A N 0.910 123.645 122.820 -0.143 0.000 2.547 97 A HA 0.246 4.546 4.320 -0.033 0.000 0.279 97 A C -1.680 175.801 177.584 -0.170 0.000 1.088 97 A CA -0.026 51.954 52.037 -0.095 0.000 0.796 97 A CB 1.912 20.892 19.000 -0.033 0.000 1.308 97 A HN 0.022 8.023 8.150 -0.248 0.000 0.415 98 D N 6.448 126.783 120.400 -0.108 0.000 2.434 98 D HA -0.078 4.619 4.640 -0.130 -0.135 0.252 98 D C -0.939 175.276 176.300 -0.141 0.000 1.185 98 D CA 1.541 55.477 54.000 -0.106 0.000 0.886 98 D CB -0.081 40.695 40.800 -0.039 0.000 1.148 98 D HN 0.070 8.406 8.370 -0.057 0.000 0.483 99 L N 5.461 126.579 121.223 -0.176 0.000 2.322 99 L HA 0.383 4.588 4.340 -0.225 0.000 0.281 99 L C -2.085 174.711 176.870 -0.123 0.000 1.014 99 L CA -1.312 53.404 54.840 -0.206 0.000 0.815 99 L CB 2.743 44.624 42.059 -0.296 0.000 1.247 99 L HN 0.176 8.195 8.230 -0.168 0.110 0.421 100 D N 3.522 123.865 120.400 -0.095 0.000 2.654 100 D HA 0.207 4.822 4.640 -0.041 0.000 0.255 100 D C -0.880 175.396 176.300 -0.040 0.000 1.101 100 D CA -1.672 52.298 54.000 -0.050 0.000 1.116 100 D CB 3.407 44.188 40.800 -0.031 0.000 1.348 100 D HN 0.026 8.331 8.370 -0.108 0.000 0.609 101 L N -1.344 119.868 121.223 -0.019 0.000 2.431 101 L HA 0.329 4.842 4.340 -0.012 -0.180 0.260 101 L C -0.051 176.814 176.870 -0.008 0.000 1.098 101 L CA -0.608 54.227 54.840 -0.010 0.000 0.800 101 L CB 1.309 43.369 42.059 0.001 0.000 1.210 101 L HN 0.173 8.395 8.230 -0.013 0.000 0.465 102 D N 0.968 121.365 120.400 -0.005 0.000 2.589 102 D HA 0.132 4.770 4.640 -0.004 0.000 0.268 102 D C 1.193 177.492 176.300 -0.002 0.000 1.182 102 D CA -0.929 53.069 54.000 -0.004 0.000 1.087 102 D CB 0.973 41.771 40.800 -0.003 0.000 1.186 102 D HN -0.022 8.346 8.370 -0.004 0.000 0.620 103 A N -1.876 120.943 122.820 -0.002 0.000 1.978 103 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 103 A C 0.597 178.179 177.584 -0.003 0.000 1.170 103 A CA 2.531 54.567 52.037 -0.002 0.000 0.636 103 A CB -0.446 18.553 19.000 -0.002 0.000 0.810 103 A HN 0.317 8.466 8.150 -0.002 0.000 0.448 104 D N -2.853 117.545 120.400 -0.004 0.000 2.340 104 D HA -0.019 4.617 4.640 -0.006 0.000 0.220 104 D C 0.478 176.775 176.300 -0.005 0.000 1.039 104 D CA 0.118 54.115 54.000 -0.005 0.000 0.866 104 D CB 0.439 41.236 40.800 -0.007 0.000 0.913 104 D HN -0.533 8.218 8.370 -0.003 -0.383 0.523 105 G N -0.362 108.437 108.800 -0.002 0.000 2.136 105 G HA2 -0.483 3.478 3.960 0.003 0.000 0.242 105 G HA3 -0.483 3.477 3.960 0.001 0.000 0.242 105 G C -1.241 173.663 174.900 0.007 0.000 0.989 105 G CA 0.498 45.599 45.100 0.002 0.000 0.682 105 G HN -0.202 7.890 8.290 -0.002 0.198 0.522 106 V N 1.011 120.928 119.914 0.005 0.000 2.481 106 V HA 0.298 4.431 4.120 0.022 0.000 0.286 106 V C -2.058 174.041 176.094 0.008 0.000 1.042 106 V CA -3.355 58.952 62.300 0.012 0.000 0.928 106 V CB 1.078 32.905 31.823 0.007 0.000 0.986 106 V HN -0.208 8.222 8.190 0.001 -0.239 0.462 107 P HA -0.109 4.459 4.420 -0.034 -0.168 0.254 107 P C -1.138 176.139 177.300 -0.040 0.000 1.186 107 P CA 0.277 63.364 63.100 -0.021 0.000 0.868 107 P CB -0.836 30.853 31.700 -0.018 0.000 0.856 108 Q N 6.551 126.325 119.800 -0.042 0.000 2.641 108 Q HA -0.016 4.315 4.340 -0.016 0.000 0.225 108 Q C -0.256 175.726 176.000 -0.031 0.000 1.309 108 Q CA -1.296 54.491 55.803 -0.027 0.000 0.935 108 Q CB -1.455 27.275 28.738 -0.013 0.000 1.557 108 Q HN -0.049 8.194 8.270 -0.045 0.000 0.563 109 L N 5.277 126.476 121.223 -0.040 0.000 2.492 109 L HA -0.027 4.320 4.340 0.011 0.000 0.223 109 L C 1.549 178.430 176.870 0.019 0.000 1.132 109 L CA 0.935 55.762 54.840 -0.021 0.000 0.850 109 L CB -0.192 41.818 42.059 -0.083 0.000 0.966 109 L HN -0.122 8.043 8.230 -0.042 0.039 0.454 110 G N -0.319 108.486 108.800 0.009 0.000 2.440 110 G HA2 -0.494 3.471 3.960 0.009 0.000 0.218 110 G HA3 -0.494 3.582 3.960 0.007 -0.112 0.218 110 G C 0.379 175.287 174.900 0.013 0.000 1.154 110 G CA 2.539 47.645 45.100 0.010 0.000 0.767 110 G HN 0.307 8.556 8.290 0.000 0.041 0.552 111 D N -3.282 117.131 120.400 0.022 0.000 2.249 111 D HA -0.204 4.439 4.640 0.006 0.000 0.205 111 D C 0.764 177.082 176.300 0.029 0.000 0.962 111 D CA 2.204 56.216 54.000 0.020 0.000 0.860 111 D CB 0.282 41.094 40.800 0.020 0.000 0.955 111 D HN -0.652 7.839 8.370 0.022 -0.107 0.505 112 H N -1.812 117.225 119.070 -0.054 0.000 2.502 112 H HA -0.076 4.448 4.556 -0.053 0.000 0.283 112 H C -0.284 175.004 175.328 -0.066 0.000 1.015 112 H CA 1.965 57.972 56.048 -0.069 0.000 1.298 112 H CB 0.739 30.437 29.762 -0.107 0.000 1.411 112 H HN -0.546 7.713 8.280 0.122 0.095 0.556 113 L N -3.426 117.774 121.223 -0.038 0.000 2.391 113 L HA 0.319 4.595 4.340 -0.108 0.000 0.266 113 L C 0.134 176.983 176.870 -0.037 0.000 1.035 113 L CA -1.828 52.979 54.840 -0.055 0.000 0.877 113 L CB 2.117 44.171 42.059 -0.008 0.000 1.504 113 L HN -0.370 7.833 8.230 0.019 0.038 0.503 114 A N -0.861 121.950 122.820 -0.016 0.000 2.291 114 A HA 0.038 4.347 4.320 -0.019 0.000 0.220 114 A C 0.943 178.526 177.584 -0.001 0.000 1.262 114 A CA 1.228 53.259 52.037 -0.009 0.000 0.867 114 A CB -0.754 18.246 19.000 -0.000 0.000 0.888 114 A HN 0.305 8.454 8.150 -0.002 0.000 0.487 115 L N -1.884 119.340 121.223 0.001 0.000 2.265 115 L HA -0.221 4.124 4.340 0.008 0.000 0.215 115 L C 1.038 177.909 176.870 0.002 0.000 1.117 115 L CA 1.104 55.947 54.840 0.005 0.000 0.782 115 L CB 0.009 42.073 42.059 0.008 0.000 0.914 115 L HN -0.064 8.062 8.230 -0.001 0.104 0.441 116 E N 0.000 120.199 120.200 -0.002 0.000 2.725 116 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 116 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 116 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 116 E HN 0.000 8.323 8.360 -0.005 0.034 0.440