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 2kat_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAITERLEA MLAQGTDNML LRFTLGKTYA EHEQFDAALP HLRAALDFDP DATA SEQUENCE TYSVAWKWLG KTLQGQGDRA GARQAWESGL AAAQSRGDQQ VVKELQVFLR DATA SEQUENCE RLAREDALEH HHHHH 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 4.471 4.480 -0.015 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 Q N 0.550 120.338 119.800 -0.019 0.000 2.500 2 Q HA 0.069 4.396 4.340 -0.021 0.000 0.215 2 Q C -0.261 175.722 176.000 -0.028 0.000 1.062 2 Q CA 0.040 55.830 55.803 -0.021 0.000 0.996 2 Q CB 0.481 29.208 28.738 -0.017 0.000 1.239 2 Q HN 0.086 8.345 8.270 -0.017 0.000 0.578 3 A N -0.305 122.497 122.820 -0.030 0.000 2.302 3 A HA -0.130 4.168 4.320 -0.037 0.000 0.634 3 A C 0.312 177.853 177.584 -0.072 0.000 0.278 3 A CA 0.065 52.076 52.037 -0.044 0.000 0.218 3 A CB -0.475 18.502 19.000 -0.038 0.000 3.675 3 A HN 0.400 8.535 8.150 -0.024 0.000 0.507 4 I N 2.967 123.477 120.570 -0.100 0.000 2.286 4 I HA -0.400 3.719 4.170 -0.086 0.000 0.248 4 I C 1.719 177.752 176.117 -0.139 0.000 1.115 4 I CA 2.636 63.866 61.300 -0.117 0.000 1.392 4 I CB -0.856 37.059 38.000 -0.143 0.000 1.065 4 I HN 0.367 8.515 8.210 -0.103 0.000 0.418 5 T N -2.016 112.425 114.554 -0.188 0.000 2.684 5 T HA -0.400 3.823 4.350 -0.211 0.000 0.267 5 T C 1.551 176.184 174.700 -0.113 0.000 1.036 5 T CA 3.787 65.769 62.100 -0.197 0.000 1.148 5 T CB -0.662 68.038 68.868 -0.281 0.000 0.863 5 T HN 0.018 8.118 8.240 -0.211 0.013 0.436 6 E N 1.010 121.157 120.200 -0.087 0.000 2.077 6 E HA -0.243 4.080 4.350 -0.045 0.000 0.193 6 E C 2.397 178.969 176.600 -0.046 0.000 0.989 6 E CA 3.066 59.434 56.400 -0.053 0.000 0.800 6 E CB -0.720 28.956 29.700 -0.041 0.000 0.746 6 E HN 0.264 8.567 8.360 -0.095 0.000 0.452 7 R N -2.632 117.838 120.500 -0.051 0.000 2.115 7 R HA -0.201 4.120 4.340 -0.033 0.000 0.226 7 R C 2.595 178.869 176.300 -0.043 0.000 1.100 7 R CA 2.574 58.650 56.100 -0.041 0.000 0.980 7 R CB -0.415 29.861 30.300 -0.040 0.000 0.875 7 R HN -0.860 7.375 8.270 -0.060 0.000 0.445 8 L N -0.537 120.653 121.223 -0.056 0.000 2.141 8 L HA -0.300 4.012 4.340 -0.046 0.000 0.209 8 L C 2.147 178.993 176.870 -0.040 0.000 1.094 8 L CA 2.710 57.519 54.840 -0.052 0.000 0.763 8 L CB -0.581 41.435 42.059 -0.071 0.000 0.908 8 L HN -0.114 8.074 8.230 -0.069 0.000 0.437 9 E N -1.963 118.215 120.200 -0.037 0.000 2.171 9 E HA -0.413 3.927 4.350 -0.018 0.000 0.197 9 E C 2.102 178.690 176.600 -0.021 0.000 0.997 9 E CA 3.069 59.455 56.400 -0.023 0.000 0.810 9 E CB -0.856 28.832 29.700 -0.019 0.000 0.738 9 E HN -0.211 8.107 8.360 -0.045 0.015 0.467 10 A N -1.603 121.203 122.820 -0.023 0.000 1.877 10 A HA -0.221 4.089 4.320 -0.017 0.000 0.216 10 A C 1.420 178.992 177.584 -0.020 0.000 1.186 10 A CA 2.892 54.918 52.037 -0.020 0.000 0.620 10 A CB -0.809 18.179 19.000 -0.020 0.000 0.822 10 A HN -0.508 7.499 8.150 -0.027 0.127 0.443 11 M N -4.483 115.103 119.600 -0.024 0.000 2.349 11 M HA -0.205 4.263 4.480 -0.021 0.000 0.266 11 M C 1.710 177.994 176.300 -0.026 0.000 1.076 11 M CA 2.631 57.917 55.300 -0.024 0.000 1.126 11 M CB 0.162 32.747 32.600 -0.026 0.000 1.392 11 M HN -0.766 7.509 8.290 -0.026 0.000 0.440 12 L N -0.079 121.128 121.223 -0.027 0.000 2.141 12 L HA -0.095 4.224 4.340 -0.036 0.000 0.209 12 L C 2.942 179.797 176.870 -0.025 0.000 1.094 12 L CA 2.191 57.013 54.840 -0.030 0.000 0.763 12 L CB -1.428 40.616 42.059 -0.025 0.000 0.908 12 L HN 0.048 8.244 8.230 -0.027 0.018 0.437 13 A N -2.442 120.366 122.820 -0.020 0.000 2.206 13 A HA -0.123 4.188 4.320 -0.016 0.000 0.211 13 A C 0.952 178.527 177.584 -0.016 0.000 1.158 13 A CA 2.053 54.080 52.037 -0.016 0.000 0.761 13 A CB -0.592 18.401 19.000 -0.013 0.000 0.801 13 A HN -0.233 7.793 8.150 -0.019 0.113 0.473 14 Q N -3.187 116.603 119.800 -0.018 0.000 2.360 14 Q HA 0.041 4.372 4.340 -0.014 0.000 0.202 14 Q C 0.527 176.516 176.000 -0.019 0.000 0.915 14 Q CA -0.982 54.811 55.803 -0.017 0.000 0.943 14 Q CB 0.289 29.017 28.738 -0.017 0.000 1.064 14 Q HN -0.628 7.425 8.270 -0.021 0.205 0.511 15 G N -0.130 108.656 108.800 -0.023 0.000 2.137 15 G HA2 -0.286 3.657 3.960 -0.029 0.000 0.237 15 G HA3 -0.286 3.662 3.960 -0.020 0.000 0.237 15 G C 0.269 175.150 174.900 -0.031 0.000 1.002 15 G CA 0.363 45.448 45.100 -0.025 0.000 0.702 15 G HN -0.550 7.549 8.290 -0.024 0.176 0.515 16 T N 4.096 118.629 114.554 -0.034 0.000 3.579 16 T HA 0.027 4.357 4.350 -0.034 0.000 0.328 16 T C -1.076 173.592 174.700 -0.054 0.000 1.481 16 T CA -0.006 62.071 62.100 -0.038 0.000 1.144 16 T CB -0.995 67.854 68.868 -0.032 0.000 1.205 16 T HN -0.575 7.613 8.240 -0.032 0.033 0.812 17 D N 3.197 123.557 120.400 -0.067 0.000 2.435 17 D HA -0.042 4.531 4.640 -0.111 0.000 0.230 17 D C -0.973 175.263 176.300 -0.108 0.000 1.215 17 D CA -0.428 53.509 54.000 -0.105 0.000 0.947 17 D CB -0.850 39.872 40.800 -0.129 0.000 1.048 17 D HN -0.398 7.894 8.370 -0.057 0.044 0.512 18 N N 2.686 121.326 118.700 -0.099 0.000 2.471 18 N HA 0.140 4.834 4.740 -0.078 0.000 0.288 18 N C 0.022 175.469 175.510 -0.106 0.000 1.220 18 N CA -0.904 52.094 53.050 -0.085 0.000 0.893 18 N CB 2.731 41.183 38.487 -0.058 0.000 1.256 18 N HN -0.500 7.823 8.380 -0.094 0.000 0.534 19 M N 0.949 120.495 119.600 -0.090 0.000 2.064 19 M HA -0.243 4.168 4.480 -0.114 0.000 0.260 19 M C 1.457 177.684 176.300 -0.121 0.000 1.073 19 M CA 3.770 59.007 55.300 -0.106 0.000 1.124 19 M CB 0.315 32.862 32.600 -0.089 0.000 1.326 19 M HN 0.420 8.668 8.290 -0.070 0.000 0.410 20 L N -1.764 119.391 121.223 -0.113 0.000 2.201 20 L HA -0.236 3.995 4.340 -0.181 0.000 0.212 20 L C 1.688 178.548 176.870 -0.017 0.000 1.105 20 L CA 2.736 57.520 54.840 -0.093 0.000 0.775 20 L CB -2.668 39.356 42.059 -0.057 0.000 0.913 20 L HN 0.193 8.368 8.230 -0.092 0.000 0.440 21 L N -3.275 117.926 121.223 -0.037 0.000 2.131 21 L HA -0.338 3.984 4.340 -0.029 0.000 0.210 21 L C 1.868 178.736 176.870 -0.002 0.000 1.092 21 L CA 2.908 57.730 54.840 -0.030 0.000 0.759 21 L CB -1.138 40.894 42.059 -0.046 0.000 0.903 21 L HN 0.153 8.323 8.230 -0.054 0.027 0.435 22 R N -1.579 118.918 120.500 -0.004 0.000 2.073 22 R HA -0.312 4.083 4.340 0.091 0.000 0.229 22 R C 2.552 178.948 176.300 0.160 0.000 1.120 22 R CA 3.211 59.343 56.100 0.054 0.000 0.967 22 R CB -0.241 30.030 30.300 -0.049 0.000 0.862 22 R HN -0.445 7.666 8.270 -0.044 0.133 0.436 23 F N 1.288 121.183 119.950 -0.093 0.000 2.113 23 F HA -0.281 4.206 4.527 -0.068 0.000 0.297 23 F C 1.413 177.118 175.800 -0.159 0.000 1.103 23 F CA 3.138 61.057 58.000 -0.135 0.000 1.248 23 F CB 0.042 38.859 39.000 -0.305 0.000 0.999 23 F HN -0.782 7.494 8.300 0.112 0.091 0.475 24 T N 1.780 116.223 114.554 -0.184 0.000 2.720 24 T HA -0.451 3.641 4.350 -0.430 0.000 0.268 24 T C 2.231 176.670 174.700 -0.435 0.000 1.037 24 T CA 5.087 67.001 62.100 -0.311 0.000 1.144 24 T CB -0.434 68.359 68.868 -0.125 0.000 0.864 24 T HN 0.286 8.542 8.240 0.027 0.000 0.444 25 L N -1.214 119.807 121.223 -0.337 0.000 2.083 25 L HA -0.162 3.869 4.340 -0.514 0.000 0.209 25 L C 2.469 178.878 176.870 -0.768 0.000 1.083 25 L CA 2.821 57.365 54.840 -0.492 0.000 0.752 25 L CB -0.724 41.168 42.059 -0.278 0.000 0.899 25 L HN -0.802 7.320 8.230 -0.181 0.000 0.433 26 G N -2.092 106.327 108.800 -0.635 0.000 2.403 26 G HA2 -0.358 3.376 3.960 -0.376 0.000 0.216 26 G HA3 -0.358 3.443 3.960 -0.264 0.000 0.216 26 G C 0.761 175.290 174.900 -0.619 0.000 1.154 26 G CA 1.450 46.258 45.100 -0.486 0.000 0.784 26 G HN -0.024 7.896 8.290 -0.422 0.116 0.538 27 K N 2.060 121.896 120.400 -0.940 0.000 2.063 27 K HA -0.391 3.015 4.320 -1.522 0.000 0.208 27 K C 1.818 177.902 176.600 -0.860 0.000 1.048 27 K CA 3.674 59.246 56.287 -1.191 0.000 0.928 27 K CB -0.111 31.645 32.500 -1.239 0.000 0.713 27 K HN 0.142 7.806 8.250 -0.977 0.000 0.442 28 T N 0.631 114.722 114.554 -0.772 0.000 2.759 28 T HA -0.279 3.654 4.350 -0.695 0.000 0.269 28 T C 1.971 176.142 174.700 -0.881 0.000 1.042 28 T CA 4.876 66.486 62.100 -0.816 0.000 1.140 28 T CB -0.429 67.928 68.868 -0.851 0.000 0.864 28 T HN -0.540 7.230 8.240 -0.767 0.010 0.455 29 Y N 0.288 120.227 120.300 -0.602 0.000 2.181 29 Y HA -0.256 4.033 4.550 -0.434 0.000 0.288 29 Y C 1.835 177.440 175.900 -0.491 0.000 1.146 29 Y CA 2.814 60.631 58.100 -0.471 0.000 1.164 29 Y CB -1.224 37.018 38.460 -0.364 0.000 0.982 29 Y HN -0.814 6.991 8.280 -0.781 0.007 0.515 30 A N -1.952 120.647 122.820 -0.368 0.000 1.929 30 A HA -0.270 3.557 4.320 -0.822 0.000 0.216 30 A C 2.837 180.196 177.584 -0.375 0.000 1.176 30 A CA 2.830 54.601 52.037 -0.443 0.000 0.628 30 A CB -0.976 17.958 19.000 -0.109 0.000 0.816 30 A HN -0.309 7.511 8.150 -0.408 0.085 0.444 31 E N -1.523 118.517 120.200 -0.267 0.000 2.150 31 E HA -0.275 4.165 4.350 0.149 0.000 0.193 31 E C 1.633 178.265 176.600 0.053 0.000 0.985 31 E CA 2.245 58.629 56.400 -0.027 0.000 0.814 31 E CB 0.076 29.749 29.700 -0.045 0.000 0.752 31 E HN 0.123 8.224 8.360 -0.432 0.000 0.466 32 H N -3.336 115.611 119.070 -0.205 0.000 2.543 32 H HA 0.064 4.561 4.556 -0.098 0.000 0.269 32 H C -1.143 174.065 175.328 -0.200 0.000 1.005 32 H CA -0.314 55.641 56.048 -0.156 0.000 1.146 32 H CB -0.044 29.640 29.762 -0.131 0.000 1.353 32 H HN -0.692 7.361 8.280 -0.186 0.116 0.595 33 E N -5.926 114.095 120.200 -0.299 0.000 2.791 33 E HA -0.445 3.156 4.350 -1.375 -0.076 0.271 33 E C -0.342 176.014 176.600 -0.407 0.000 1.044 33 E CA 1.082 57.171 56.400 -0.517 0.000 0.814 33 E CB -2.412 27.296 29.700 0.012 0.000 1.400 33 E HN -0.258 7.661 8.360 -0.360 0.225 0.423 34 Q N -0.742 118.835 119.800 -0.373 0.000 2.579 34 Q HA 0.136 4.446 4.340 -0.050 0.000 0.344 34 Q C -0.441 175.472 176.000 -0.144 0.000 0.997 34 Q CA -2.640 53.080 55.803 -0.138 0.000 0.991 34 Q CB -1.453 27.289 28.738 0.007 0.000 1.279 34 Q HN 0.170 8.160 8.270 -0.397 0.042 0.420 35 F N -0.719 119.267 119.950 0.060 0.000 2.250 35 F HA -0.364 4.195 4.527 0.053 0.000 0.301 35 F C 1.473 177.274 175.800 0.002 0.000 1.077 35 F CA 3.927 61.955 58.000 0.046 0.000 1.348 35 F CB -0.566 38.475 39.000 0.069 0.000 1.040 35 F HN -0.611 7.438 8.300 -0.252 0.099 0.509 36 D N -0.671 119.818 120.400 0.148 0.000 2.104 36 D HA -0.320 4.364 4.640 0.074 0.000 0.194 36 D C 1.197 177.479 176.300 -0.030 0.000 0.994 36 D CA 3.099 57.133 54.000 0.057 0.000 0.830 36 D CB -0.111 40.711 40.800 0.037 0.000 0.959 36 D HN 0.141 8.578 8.370 0.159 0.029 0.452 37 A N -1.954 120.793 122.820 -0.121 0.000 2.014 37 A HA -0.077 4.105 4.320 -0.230 0.000 0.218 37 A C 1.485 178.838 177.584 -0.385 0.000 1.163 37 A CA 2.191 54.042 52.037 -0.309 0.000 0.652 37 A CB -0.016 18.686 19.000 -0.497 0.000 0.808 37 A HN -0.500 7.593 8.150 -0.095 0.000 0.449 38 A N -0.776 121.915 122.820 -0.216 0.000 1.930 38 A HA -0.335 3.907 4.320 -0.129 0.000 0.217 38 A C 1.477 179.085 177.584 0.039 0.000 1.175 38 A CA 2.709 54.706 52.037 -0.067 0.000 0.627 38 A CB -0.583 18.453 19.000 0.060 0.000 0.815 38 A HN -0.236 7.711 8.150 -0.128 0.126 0.443 39 L N -1.725 119.528 121.223 0.051 0.000 1.990 39 L HA -0.348 4.054 4.340 0.104 0.000 0.213 39 L C -0.794 176.112 176.870 0.061 0.000 1.072 39 L CA 5.135 60.017 54.840 0.071 0.000 0.755 39 L CB -2.626 39.465 42.059 0.052 0.000 0.889 39 L HN -0.037 8.197 8.230 0.038 0.019 0.432 40 P HA -0.187 4.250 4.420 0.028 0.000 0.217 40 P C 1.681 179.014 177.300 0.053 0.000 1.150 40 P CA 3.132 66.248 63.100 0.026 0.000 0.832 40 P CB -0.557 31.139 31.700 -0.007 0.000 0.787 41 H N -0.168 118.885 119.070 -0.029 0.000 2.363 41 H HA -0.180 4.385 4.556 0.015 0.000 0.301 41 H C 2.556 177.915 175.328 0.051 0.000 1.074 41 H CA 3.932 59.984 56.048 0.006 0.000 1.354 41 H CB 0.496 30.259 29.762 0.002 0.000 1.397 41 H HN -0.850 7.473 8.280 0.102 0.018 0.516 42 L N -1.543 119.823 121.223 0.238 0.000 2.093 42 L HA -0.299 4.197 4.340 0.260 0.000 0.208 42 L C 1.783 178.761 176.870 0.179 0.000 1.085 42 L CA 2.997 57.970 54.840 0.221 0.000 0.755 42 L CB -0.353 41.836 42.059 0.216 0.000 0.904 42 L HN 0.625 8.876 8.230 0.213 0.107 0.435 43 R N -0.437 120.143 120.500 0.134 0.000 2.081 43 R HA -0.392 4.024 4.340 0.127 0.000 0.235 43 R C 2.077 178.442 176.300 0.108 0.000 1.131 43 R CA 3.494 59.660 56.100 0.110 0.000 0.960 43 R CB -0.156 30.188 30.300 0.074 0.000 0.856 43 R HN 0.094 8.437 8.270 0.122 0.000 0.436 44 A N -2.219 120.653 122.820 0.087 0.000 1.933 44 A HA -0.229 4.174 4.320 0.137 0.000 0.218 44 A C 1.844 179.568 177.584 0.233 0.000 1.175 44 A CA 2.815 54.925 52.037 0.121 0.000 0.628 44 A CB -0.923 18.088 19.000 0.017 0.000 0.814 44 A HN -0.289 7.898 8.150 0.060 0.000 0.444 45 A N -1.324 121.588 122.820 0.152 0.000 1.873 45 A HA -0.286 4.133 4.320 0.165 0.000 0.215 45 A C 1.736 179.465 177.584 0.242 0.000 1.186 45 A CA 2.718 54.864 52.037 0.181 0.000 0.616 45 A CB -0.478 18.613 19.000 0.151 0.000 0.823 45 A HN -0.638 7.479 8.150 0.101 0.093 0.442 46 L N -3.590 117.765 121.223 0.220 0.000 2.191 46 L HA -0.298 4.346 4.340 0.253 -0.153 0.212 46 L C 1.380 178.347 176.870 0.162 0.000 1.103 46 L CA 2.064 57.035 54.840 0.219 0.000 0.769 46 L CB -0.282 41.906 42.059 0.216 0.000 0.908 46 L HN -0.036 8.318 8.230 0.205 0.000 0.438 47 D N -2.050 118.426 120.400 0.127 0.000 2.117 47 D HA -0.230 4.399 4.640 -0.019 0.000 0.198 47 D C 1.247 177.497 176.300 -0.083 0.000 0.982 47 D CA 2.645 56.636 54.000 -0.015 0.000 0.828 47 D CB 0.459 41.193 40.800 -0.110 0.000 0.967 47 D HN -0.660 7.679 8.370 0.164 0.129 0.464 48 F N -1.265 118.705 119.950 0.034 0.000 2.219 48 F HA -0.051 4.489 4.527 0.022 0.000 0.294 48 F C 0.552 176.377 175.800 0.043 0.000 1.086 48 F CA 1.840 59.855 58.000 0.026 0.000 1.330 48 F CB 1.150 40.155 39.000 0.008 0.000 1.047 48 F HN -0.679 7.766 8.300 0.399 0.094 0.495 49 D N -4.948 115.603 120.400 0.252 0.000 2.363 49 D HA 0.402 5.143 4.640 0.168 0.000 0.258 49 D C -1.790 174.643 176.300 0.222 0.000 1.259 49 D CA -2.591 51.522 54.000 0.189 0.000 0.921 49 D CB 0.633 41.515 40.800 0.136 0.000 1.201 49 D HN 0.120 8.659 8.370 0.282 0.000 0.524 50 P HA 0.027 4.661 4.420 0.358 0.000 0.249 50 P C -0.076 177.533 177.300 0.516 0.000 1.229 50 P CA 1.339 64.634 63.100 0.326 0.000 0.788 50 P CB 0.323 32.149 31.700 0.209 0.000 1.072 51 T N -3.437 111.349 114.554 0.386 0.000 3.235 51 T HA -0.064 4.707 4.350 0.702 0.000 0.251 51 T C -0.728 174.080 174.700 0.180 0.000 1.060 51 T CA -0.502 61.852 62.100 0.424 0.000 0.949 51 T CB -0.927 68.090 68.868 0.249 0.000 1.020 51 T HN -0.151 8.174 8.240 0.278 0.082 0.564 52 Y N 4.541 124.776 120.300 -0.109 0.000 2.595 52 Y HA -0.023 4.269 4.550 -0.430 0.000 0.347 52 Y C -0.065 175.108 175.900 -1.212 0.000 1.025 52 Y CA -0.954 56.857 58.100 -0.481 0.000 1.295 52 Y CB 0.035 38.295 38.460 -0.334 0.000 1.147 52 Y HN -0.764 7.613 8.280 0.311 0.090 0.515 53 S N 8.559 123.192 115.700 -1.779 0.000 2.365 53 S HA -0.402 1.403 4.470 -4.442 0.000 0.225 53 S C 1.124 175.042 174.600 -1.137 0.000 1.039 53 S CA 3.827 60.723 58.200 -2.175 0.000 1.033 53 S CB -0.249 62.262 63.200 -1.149 0.000 0.887 53 S HN -0.120 7.416 8.310 -1.290 0.000 0.447 54 V N 2.623 121.960 119.914 -0.961 0.000 2.392 54 V HA -0.425 3.524 4.120 -0.286 0.000 0.249 54 V C 1.447 177.621 176.094 0.133 0.000 1.059 54 V CA 3.761 65.825 62.300 -0.393 0.000 1.051 54 V CB -0.590 31.005 31.823 -0.381 0.000 0.658 54 V HN -0.304 7.047 8.190 -1.399 0.000 0.455 55 A N 0.056 122.969 122.820 0.154 0.000 1.933 55 A HA -0.132 4.821 4.320 1.055 0.000 0.218 55 A C 1.891 179.769 177.584 0.489 0.000 1.175 55 A CA 3.272 55.659 52.037 0.582 0.000 0.628 55 A CB -1.020 18.289 19.000 0.515 0.000 0.814 55 A HN -0.336 7.570 8.150 -0.212 0.117 0.444 56 W N -2.361 119.088 121.300 0.248 0.000 2.358 56 W HA -0.315 4.448 4.660 0.171 0.000 0.303 56 W C 2.145 178.765 176.519 0.167 0.000 1.208 56 W CA 1.331 58.779 57.345 0.170 0.000 1.274 56 W CB -0.978 28.543 29.460 0.101 0.000 1.138 56 W HN -0.794 7.129 8.180 -0.274 0.092 0.515 57 K N -0.014 120.567 120.400 0.302 0.000 2.097 57 K HA -0.350 4.084 4.320 0.190 0.000 0.205 57 K C 2.474 179.121 176.600 0.079 0.000 1.050 57 K CA 3.658 60.010 56.287 0.107 0.000 0.938 57 K CB -0.292 32.128 32.500 -0.133 0.000 0.718 57 K HN -0.694 7.593 8.250 0.214 0.092 0.442 58 W N -2.237 119.200 121.300 0.228 0.000 2.418 58 W HA -0.253 4.533 4.660 0.210 0.000 0.292 58 W C 2.213 178.849 176.519 0.196 0.000 1.213 58 W CA 2.937 60.420 57.345 0.229 0.000 1.283 58 W CB -0.020 29.599 29.460 0.264 0.000 1.119 58 W HN -0.372 7.972 8.180 0.430 0.094 0.542 59 L N 0.178 121.649 121.223 0.412 0.000 2.042 59 L HA -0.278 4.207 4.340 0.242 0.000 0.210 59 L C 2.555 179.441 176.870 0.027 0.000 1.076 59 L CA 3.044 58.023 54.840 0.231 0.000 0.749 59 L CB -1.208 40.986 42.059 0.225 0.000 0.893 59 L HN 0.359 8.794 8.230 0.470 0.076 0.432 60 G N -3.085 105.698 108.800 -0.029 0.000 2.440 60 G HA2 -0.435 3.008 3.960 -0.860 0.000 0.218 60 G HA3 -0.435 3.254 3.960 -0.450 0.000 0.218 60 G C 1.075 175.764 174.900 -0.352 0.000 1.154 60 G CA 2.101 46.900 45.100 -0.501 0.000 0.767 60 G HN -0.114 8.259 8.290 0.138 0.000 0.552 61 K N 1.409 121.839 120.400 0.050 0.000 2.211 61 K HA -0.147 4.504 4.320 0.126 -0.255 0.203 61 K C 2.662 179.022 176.600 -0.398 0.000 1.050 61 K CA 2.613 58.918 56.287 0.030 0.000 0.945 61 K CB -0.187 32.454 32.500 0.235 0.000 0.732 61 K HN -0.659 7.617 8.250 0.166 0.074 0.451 62 T N 3.229 117.665 114.554 -0.197 0.000 2.737 62 T HA -0.308 3.763 4.350 -0.464 0.000 0.265 62 T C 1.687 176.175 174.700 -0.354 0.000 1.038 62 T CA 4.856 66.820 62.100 -0.226 0.000 1.144 62 T CB -0.346 68.618 68.868 0.161 0.000 0.866 62 T HN -0.196 7.884 8.240 0.007 0.164 0.434 63 L N 0.315 121.371 121.223 -0.279 0.000 2.046 63 L HA -0.115 4.128 4.340 -0.162 0.000 0.208 63 L C 2.184 178.891 176.870 -0.272 0.000 1.077 63 L CA 3.177 57.867 54.840 -0.251 0.000 0.747 63 L CB -1.140 40.747 42.059 -0.286 0.000 0.896 63 L HN -0.402 7.668 8.230 -0.267 0.000 0.432 64 Q N -1.346 118.251 119.800 -0.338 0.000 2.119 64 Q HA -0.264 3.988 4.340 -0.147 0.000 0.201 64 Q C 2.873 178.751 176.000 -0.204 0.000 0.972 64 Q CA 2.707 58.388 55.803 -0.203 0.000 0.847 64 Q CB -0.777 27.928 28.738 -0.055 0.000 0.903 64 Q HN -0.503 7.519 8.270 -0.414 0.000 0.433 65 G N -0.949 107.561 108.800 -0.484 0.000 2.421 65 G HA2 -0.273 3.613 3.960 -0.124 0.000 0.217 65 G HA3 -0.273 2.926 3.960 -1.270 0.000 0.217 65 G C 0.720 175.579 174.900 -0.068 0.000 1.143 65 G CA 0.688 45.520 45.100 -0.447 0.000 0.784 65 G HN -0.233 7.629 8.290 -0.713 0.000 0.541 66 Q N 1.425 121.160 119.800 -0.109 0.000 2.124 66 Q HA -0.226 4.194 4.340 0.133 0.000 0.202 66 Q C 1.017 177.026 176.000 0.016 0.000 0.977 66 Q CA 1.436 57.259 55.803 0.033 0.000 0.850 66 Q CB 0.785 29.528 28.738 0.008 0.000 0.901 66 Q HN -0.167 7.854 8.270 -0.286 0.077 0.429 67 G N -1.808 106.976 108.800 -0.027 0.000 2.155 67 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.135 67 G HA3 -0.316 3.650 3.960 0.011 0.000 0.135 67 G C -1.337 173.550 174.900 -0.022 0.000 1.023 67 G CA -0.620 44.475 45.100 -0.009 0.000 0.688 67 G HN -0.449 7.692 8.290 -0.076 0.103 0.499 68 D N 0.882 121.251 120.400 -0.051 0.000 2.472 68 D HA 0.276 4.895 4.640 -0.035 0.000 0.234 68 D C -0.624 175.634 176.300 -0.071 0.000 1.088 68 D CA -1.452 52.515 54.000 -0.054 0.000 0.882 68 D CB 1.193 41.956 40.800 -0.061 0.000 1.037 68 D HN -0.253 8.072 8.370 -0.075 0.000 0.520 69 R N 7.006 127.481 120.500 -0.041 0.000 2.092 69 R HA -0.437 3.889 4.340 -0.024 0.000 0.231 69 R C 1.164 177.439 176.300 -0.041 0.000 1.119 69 R CA 3.526 59.611 56.100 -0.025 0.000 0.970 69 R CB 0.112 30.415 30.300 0.005 0.000 0.864 69 R HN 0.488 8.742 8.270 -0.027 0.000 0.440 70 A N -1.857 120.934 122.820 -0.048 0.000 1.873 70 A HA -0.134 4.160 4.320 -0.044 0.000 0.215 70 A C 2.059 179.598 177.584 -0.074 0.000 1.186 70 A CA 2.720 54.725 52.037 -0.053 0.000 0.616 70 A CB -0.982 17.987 19.000 -0.051 0.000 0.823 70 A HN -0.208 7.973 8.150 -0.044 -0.057 0.442 71 G N -2.312 106.433 108.800 -0.092 0.000 2.440 71 G HA2 -0.402 3.499 3.960 -0.098 0.000 0.218 71 G HA3 -0.402 3.488 3.960 -0.116 0.000 0.218 71 G C 0.816 175.593 174.900 -0.205 0.000 1.154 71 G CA 1.660 46.688 45.100 -0.121 0.000 0.767 71 G HN 0.304 8.957 8.290 -0.080 -0.411 0.552 72 A N 2.596 125.253 122.820 -0.272 0.000 1.902 72 A HA -0.333 3.553 4.320 -0.724 0.000 0.217 72 A C 1.354 178.671 177.584 -0.445 0.000 1.181 72 A CA 2.693 54.397 52.037 -0.555 0.000 0.623 72 A CB -0.722 17.947 19.000 -0.551 0.000 0.818 72 A HN -0.087 7.941 8.150 -0.202 0.000 0.443 73 R N -1.310 119.124 120.500 -0.110 0.000 2.080 73 R HA -0.475 4.022 4.340 0.262 0.000 0.236 73 R C 2.143 178.465 176.300 0.037 0.000 1.137 73 R CA 3.557 59.701 56.100 0.072 0.000 0.943 73 R CB -0.166 30.165 30.300 0.052 0.000 0.846 73 R HN -0.308 7.904 8.270 -0.097 0.000 0.431 74 Q N -1.741 118.036 119.800 -0.039 0.000 2.167 74 Q HA -0.284 4.054 4.340 -0.003 0.000 0.202 74 Q C 2.477 178.448 176.000 -0.049 0.000 0.970 74 Q CA 2.758 58.541 55.803 -0.033 0.000 0.855 74 Q CB -0.176 28.534 28.738 -0.048 0.000 0.911 74 Q HN -0.189 8.041 8.270 -0.067 0.000 0.438 75 A N 0.982 123.722 122.820 -0.134 0.000 1.858 75 A HA -0.238 4.021 4.320 -0.101 0.000 0.216 75 A C 1.887 179.439 177.584 -0.054 0.000 1.190 75 A CA 3.261 55.199 52.037 -0.164 0.000 0.617 75 A CB -0.955 17.844 19.000 -0.335 0.000 0.827 75 A HN 0.253 8.195 8.150 -0.192 0.093 0.443 76 W N -3.630 117.677 121.300 0.011 0.000 2.388 76 W HA -0.223 4.447 4.660 0.017 0.000 0.294 76 W C 2.515 179.030 176.519 -0.007 0.000 1.212 76 W CA 1.785 59.136 57.345 0.011 0.000 1.271 76 W CB -0.663 28.812 29.460 0.025 0.000 1.126 76 W HN -0.156 7.943 8.180 -0.134 0.000 0.535 77 E N -1.616 118.703 120.200 0.199 0.000 2.110 77 E HA -0.371 4.040 4.350 0.101 0.000 0.193 77 E C 2.791 179.411 176.600 0.033 0.000 0.988 77 E CA 3.263 59.721 56.400 0.096 0.000 0.804 77 E CB -0.763 28.973 29.700 0.060 0.000 0.745 77 E HN -0.429 8.048 8.360 0.195 0.000 0.458 78 S N -0.057 115.646 115.700 0.006 0.000 2.371 78 S HA -0.154 4.277 4.470 -0.066 0.000 0.224 78 S C 2.290 176.819 174.600 -0.120 0.000 1.029 78 S CA 3.322 61.485 58.200 -0.060 0.000 0.978 78 S CB -0.178 62.979 63.200 -0.072 0.000 0.833 78 S HN -0.148 8.066 8.310 0.022 0.109 0.466 79 G N 0.991 109.755 108.800 -0.060 0.000 2.448 79 G HA2 -0.133 3.588 3.960 -0.398 0.000 0.218 79 G HA3 -0.133 3.872 3.960 0.077 0.000 0.218 79 G C 0.721 175.591 174.900 -0.051 0.000 1.135 79 G CA 1.434 46.470 45.100 -0.106 0.000 0.784 79 G HN 0.009 8.314 8.290 0.025 0.000 0.543 80 L N 2.336 123.572 121.223 0.022 0.000 1.989 80 L HA -0.367 4.011 4.340 0.064 0.000 0.211 80 L C 1.373 178.230 176.870 -0.021 0.000 1.071 80 L CA 3.439 58.297 54.840 0.030 0.000 0.749 80 L CB -0.329 41.755 42.059 0.041 0.000 0.890 80 L HN -0.098 8.134 8.230 0.052 0.030 0.431 81 A N -2.606 120.177 122.820 -0.062 0.000 2.015 81 A HA -0.340 3.954 4.320 -0.044 0.000 0.219 81 A C 1.874 179.372 177.584 -0.143 0.000 1.163 81 A CA 2.877 54.867 52.037 -0.078 0.000 0.646 81 A CB -1.206 17.749 19.000 -0.075 0.000 0.806 81 A HN -0.441 7.675 8.150 -0.056 0.000 0.448 82 A N -1.413 121.229 122.820 -0.296 0.000 1.877 82 A HA -0.295 3.772 4.320 -0.421 0.000 0.216 82 A C 1.901 179.301 177.584 -0.307 0.000 1.186 82 A CA 2.812 54.503 52.037 -0.576 0.000 0.620 82 A CB -0.716 17.468 19.000 -1.360 0.000 0.822 82 A HN -0.499 7.366 8.150 -0.294 0.109 0.443 83 A N -2.428 120.377 122.820 -0.026 0.000 1.930 83 A HA -0.290 4.446 4.320 0.693 0.000 0.217 83 A C 2.310 179.980 177.584 0.143 0.000 1.175 83 A CA 2.837 55.067 52.037 0.322 0.000 0.627 83 A CB -0.852 18.328 19.000 0.300 0.000 0.815 83 A HN 0.188 8.204 8.150 -0.101 0.074 0.443 84 Q N -1.405 118.427 119.800 0.053 0.000 2.050 84 Q HA -0.329 4.034 4.340 0.037 0.000 0.202 84 Q C 2.902 178.921 176.000 0.031 0.000 0.980 84 Q CA 2.611 58.432 55.803 0.031 0.000 0.840 84 Q CB -0.509 28.232 28.738 0.005 0.000 0.898 84 Q HN 0.200 8.416 8.270 0.022 0.067 0.424 85 S N -2.037 113.672 115.700 0.015 0.000 2.419 85 S HA -0.198 4.280 4.470 0.014 0.000 0.233 85 S C 1.564 176.201 174.600 0.062 0.000 1.016 85 S CA 2.351 60.562 58.200 0.020 0.000 0.974 85 S CB -0.079 63.114 63.200 -0.012 0.000 0.786 85 S HN -0.037 8.153 8.310 -0.016 0.110 0.492 86 R N -2.474 118.096 120.500 0.116 0.000 2.297 86 R HA 0.109 4.518 4.340 0.114 0.000 0.197 86 R C 0.479 176.828 176.300 0.083 0.000 0.943 86 R CA -0.901 55.282 56.100 0.139 0.000 1.038 86 R CB 0.299 30.756 30.300 0.261 0.000 0.957 86 R HN -0.688 7.539 8.270 0.134 0.123 0.484 87 G N 0.030 108.871 108.800 0.068 0.000 2.198 87 G HA2 -0.286 3.749 3.960 0.034 0.000 0.260 87 G HA3 -0.286 3.693 3.960 0.031 0.000 0.260 87 G C -0.555 174.365 174.900 0.033 0.000 1.025 87 G CA 0.302 45.426 45.100 0.041 0.000 0.769 87 G HN -0.447 7.687 8.290 0.073 0.200 0.507 88 D N 0.764 121.195 120.400 0.050 0.000 2.499 88 D HA 0.252 4.893 4.640 0.002 0.000 0.225 88 D C -0.018 176.295 176.300 0.022 0.000 1.124 88 D CA -1.477 52.537 54.000 0.024 0.000 0.938 88 D CB -0.077 40.730 40.800 0.012 0.000 1.014 88 D HN -0.145 8.256 8.370 0.085 0.020 0.517 89 Q N 4.330 124.135 119.800 0.008 0.000 2.135 89 Q HA -0.376 3.970 4.340 0.011 0.000 0.204 89 Q C 2.308 178.304 176.000 -0.007 0.000 0.981 89 Q CA 3.190 58.995 55.803 0.003 0.000 0.856 89 Q CB -0.001 28.736 28.738 -0.001 0.000 0.902 89 Q HN 0.014 8.287 8.270 0.005 0.000 0.425 90 Q N 0.029 119.818 119.800 -0.019 0.000 2.061 90 Q HA -0.264 4.059 4.340 -0.029 0.000 0.204 90 Q C 2.489 178.465 176.000 -0.041 0.000 0.984 90 Q CA 3.231 59.015 55.803 -0.033 0.000 0.846 90 Q CB -0.477 28.235 28.738 -0.044 0.000 0.902 90 Q HN -0.153 8.087 8.270 -0.019 0.018 0.421 91 V N -0.589 119.304 119.914 -0.035 0.000 2.427 91 V HA -0.420 3.655 4.120 -0.074 0.000 0.248 91 V C 2.169 178.261 176.094 -0.003 0.000 1.051 91 V CA 3.733 66.014 62.300 -0.031 0.000 1.048 91 V CB -0.051 31.769 31.823 -0.005 0.000 0.666 91 V HN -0.409 8.030 8.190 -0.028 -0.265 0.456 92 V N 0.988 120.913 119.914 0.020 0.000 2.255 92 V HA -0.584 3.559 4.120 0.037 0.000 0.247 92 V C 1.921 178.002 176.094 -0.021 0.000 1.051 92 V CA 5.175 67.485 62.300 0.017 0.000 1.018 92 V CB -0.612 31.224 31.823 0.021 0.000 0.641 92 V HN -0.384 7.821 8.190 0.025 0.000 0.445 93 K N -0.987 119.397 120.400 -0.027 0.000 2.097 93 K HA -0.360 3.940 4.320 -0.034 0.000 0.205 93 K C 2.453 179.020 176.600 -0.055 0.000 1.050 93 K CA 3.682 59.947 56.287 -0.036 0.000 0.938 93 K CB -0.348 32.137 32.500 -0.026 0.000 0.718 93 K HN -0.196 8.042 8.250 -0.019 0.000 0.442 94 E N 0.027 120.183 120.200 -0.074 0.000 2.058 94 E HA -0.327 3.991 4.350 -0.053 0.000 0.194 94 E C 2.679 179.155 176.600 -0.208 0.000 0.997 94 E CA 3.157 59.489 56.400 -0.114 0.000 0.801 94 E CB -0.048 29.557 29.700 -0.159 0.000 0.746 94 E HN -0.252 8.069 8.360 -0.065 0.000 0.450 95 L N -2.175 118.905 121.223 -0.238 0.000 2.141 95 L HA -0.315 3.636 4.340 -0.647 0.000 0.209 95 L C 1.934 178.551 176.870 -0.421 0.000 1.094 95 L CA 2.689 57.288 54.840 -0.401 0.000 0.763 95 L CB -0.243 41.725 42.059 -0.152 0.000 0.908 95 L HN 0.031 8.170 8.230 -0.150 0.000 0.437 96 Q N 0.078 119.759 119.800 -0.198 0.000 2.096 96 Q HA -0.456 3.799 4.340 -0.142 0.000 0.204 96 Q C 2.333 178.245 176.000 -0.147 0.000 0.982 96 Q CA 3.527 59.245 55.803 -0.142 0.000 0.850 96 Q CB -0.007 28.690 28.738 -0.067 0.000 0.901 96 Q HN -0.039 8.053 8.270 -0.135 0.097 0.422 97 V N -0.410 119.452 119.914 -0.088 0.000 2.287 97 V HA -0.477 3.603 4.120 -0.067 0.000 0.248 97 V C 1.995 178.026 176.094 -0.105 0.000 1.053 97 V CA 4.514 66.786 62.300 -0.047 0.000 1.027 97 V CB -0.462 31.382 31.823 0.035 0.000 0.646 97 V HN -0.228 7.919 8.190 -0.071 0.000 0.447 98 F N -1.523 118.136 119.950 -0.486 0.000 2.186 98 F HA -0.261 4.034 4.527 -0.387 0.000 0.299 98 F C 2.092 177.402 175.800 -0.816 0.000 1.090 98 F CA 3.583 61.177 58.000 -0.676 0.000 1.307 98 F CB -0.750 37.662 39.000 -0.981 0.000 1.019 98 F HN -0.958 7.425 8.300 0.138 0.000 0.489 99 L N -0.729 120.081 121.223 -0.688 0.000 2.131 99 L HA -0.350 3.904 4.340 -0.143 0.000 0.210 99 L C 1.841 178.671 176.870 -0.066 0.000 1.092 99 L CA 3.267 57.931 54.840 -0.293 0.000 0.759 99 L CB -0.312 41.665 42.059 -0.137 0.000 0.903 99 L HN 0.075 7.813 8.230 -0.689 0.078 0.435 100 R N -1.931 118.511 120.500 -0.097 0.000 2.062 100 R HA -0.308 4.035 4.340 0.005 0.000 0.229 100 R C 2.385 178.671 176.300 -0.024 0.000 1.128 100 R CA 2.699 58.778 56.100 -0.035 0.000 0.960 100 R CB -0.791 29.479 30.300 -0.049 0.000 0.855 100 R HN -0.241 7.820 8.270 -0.151 0.118 0.432 101 R N -0.435 120.017 120.500 -0.080 0.000 2.105 101 R HA -0.268 4.041 4.340 -0.051 0.000 0.239 101 R C 2.531 178.835 176.300 0.006 0.000 1.135 101 R CA 3.142 59.200 56.100 -0.070 0.000 0.967 101 R CB -0.192 30.005 30.300 -0.172 0.000 0.861 101 R HN -0.499 7.690 8.270 -0.135 0.000 0.442 102 L N -2.130 119.128 121.223 0.059 0.000 2.083 102 L HA -0.195 4.231 4.340 0.143 0.000 0.209 102 L C 1.078 178.023 176.870 0.125 0.000 1.083 102 L CA 2.800 57.735 54.840 0.159 0.000 0.752 102 L CB -0.144 42.133 42.059 0.364 0.000 0.899 102 L HN -0.127 8.104 8.230 0.015 0.008 0.433 103 A N -2.007 120.878 122.820 0.109 0.000 1.972 103 A HA -0.307 4.077 4.320 0.107 0.000 0.219 103 A C 1.892 179.555 177.584 0.131 0.000 1.169 103 A CA 3.216 55.322 52.037 0.113 0.000 0.635 103 A CB -0.839 18.227 19.000 0.111 0.000 0.810 103 A HN -0.424 7.678 8.150 0.094 0.104 0.446 104 R N -4.105 116.455 120.500 0.100 0.000 2.148 104 R HA -0.305 4.109 4.340 0.122 0.000 0.227 104 R C 2.109 178.467 176.300 0.096 0.000 1.103 104 R CA 2.921 59.079 56.100 0.097 0.000 0.983 104 R CB -0.355 29.979 30.300 0.057 0.000 0.874 104 R HN -0.563 7.609 8.270 0.075 0.143 0.451 105 E N -1.178 119.074 120.200 0.086 0.000 2.107 105 E HA -0.237 4.152 4.350 0.064 0.000 0.191 105 E C 1.622 178.281 176.600 0.097 0.000 0.982 105 E CA 2.500 58.946 56.400 0.077 0.000 0.809 105 E CB -0.171 29.570 29.700 0.069 0.000 0.756 105 E HN -0.606 7.686 8.360 0.084 0.118 0.459 106 D N 0.234 120.705 120.400 0.118 0.000 2.149 106 D HA -0.316 4.408 4.640 0.140 0.000 0.198 106 D C 1.917 178.344 176.300 0.210 0.000 0.990 106 D CA 3.423 57.517 54.000 0.157 0.000 0.839 106 D CB 0.052 40.938 40.800 0.143 0.000 0.948 106 D HN -0.730 7.635 8.370 0.112 0.072 0.460 107 A N -2.077 120.862 122.820 0.198 0.000 2.024 107 A HA -0.305 4.235 4.320 0.237 -0.077 0.220 107 A C 1.357 178.993 177.584 0.087 0.000 1.164 107 A CA 3.018 55.165 52.037 0.184 0.000 0.643 107 A CB -0.297 18.815 19.000 0.187 0.000 0.806 107 A HN 0.278 8.351 8.150 0.183 0.187 0.451 108 L N -3.804 117.464 121.223 0.075 0.000 2.084 108 L HA -0.306 4.004 4.340 -0.051 0.000 0.202 108 L C 2.110 179.025 176.870 0.074 0.000 1.074 108 L CA 2.704 57.558 54.840 0.024 0.000 0.757 108 L CB 0.063 42.133 42.059 0.018 0.000 0.918 108 L HN -0.576 7.543 8.230 0.096 0.168 0.444 109 E N -4.730 115.534 120.200 0.107 0.000 2.170 109 E HA -0.170 4.236 4.350 0.093 0.000 0.191 109 E C 1.457 178.169 176.600 0.186 0.000 0.981 109 E CA 1.940 58.411 56.400 0.118 0.000 0.830 109 E CB 0.597 30.353 29.700 0.094 0.000 0.775 109 E HN -0.711 7.714 8.360 0.109 0.000 0.470 110 H N -1.535 117.592 119.070 0.095 0.000 2.652 110 H HA 0.085 4.696 4.556 0.092 0.000 0.274 110 H C -0.800 174.643 175.328 0.193 0.000 1.021 110 H CA -0.540 55.574 56.048 0.111 0.000 1.187 110 H CB 0.863 30.672 29.762 0.079 0.000 1.505 110 H HN -0.258 8.075 8.280 0.255 0.100 0.530 111 H N -0.649 118.443 119.070 0.036 0.000 2.592 111 H HA -0.313 4.494 4.556 0.049 -0.221 0.323 111 H C -1.114 174.208 175.328 -0.009 0.000 1.117 111 H CA 0.820 56.869 56.048 0.001 0.000 1.120 111 H CB -1.794 27.943 29.762 -0.042 0.000 1.561 111 H HN 0.013 8.224 8.280 0.195 0.187 0.409 112 H N -0.035 118.972 119.070 -0.104 0.000 2.519 112 H HA 0.049 4.545 4.556 -0.101 0.000 0.289 112 H C -0.853 174.441 175.328 -0.056 0.000 1.040 112 H CA -0.981 55.022 56.048 -0.075 0.000 1.165 112 H CB 0.236 30.010 29.762 0.020 0.000 1.462 112 H HN -0.290 7.969 8.280 0.142 0.106 0.555 113 H N 0.274 119.148 119.070 -0.325 0.000 2.871 113 H HA -0.227 4.239 4.556 -0.149 0.000 0.355 113 H C 0.150 175.336 175.328 -0.237 0.000 1.092 113 H CA 0.573 56.447 56.048 -0.290 0.000 1.420 113 H CB 1.365 30.881 29.762 -0.410 0.000 1.400 113 H HN -0.656 7.354 8.280 -0.251 0.119 0.604 114 H N 3.913 122.624 119.070 -0.599 0.000 2.457 114 H HA -0.188 4.188 4.556 -0.301 0.000 0.297 114 H C -0.032 175.169 175.328 -0.211 0.000 1.092 114 H CA 1.714 57.527 56.048 -0.391 0.000 1.309 114 H CB 0.220 29.762 29.762 -0.366 0.000 1.382 114 H HN 0.259 8.156 8.280 -0.638 0.000 0.535 115 H N 0.000 118.858 119.070 -0.353 0.000 2.539 115 H HA 0.000 4.462 4.556 -0.157 0.000 0.296 115 H CA 0.000 56.002 56.048 -0.076 0.000 1.023 115 H CB 0.000 29.765 29.762 0.005 0.000 1.292 115 H HN 0.000 7.943 8.280 -0.515 0.028 0.496