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 1mwb_1_A DATA FIRST_RESID 2 DATA SEQUENCE STLYEKLGGT TAVDLAVDKF YERVLQDDRI KHFFADVDMA KQRAHQKAFL DATA SEQUENCE TYAFGGTDKY DGRYMREAHK ELVENHGLNG EHFDAVAEDL LATLKEMGVP DATA SEQUENCE EDLIAEVAAV AGAPAHKRDV LNQ 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 2 S HA 0.000 4.503 4.470 0.055 0.000 0.327 2 S C 0.000 174.679 174.600 0.131 0.000 1.055 2 S CA 0.000 58.279 58.200 0.131 0.000 1.107 2 S CB 0.000 63.383 63.200 0.305 0.000 0.593 3 T N 1.915 116.497 114.554 0.047 0.000 3.072 3 T HA -0.137 4.255 4.350 0.069 0.000 0.266 3 T C 1.746 176.442 174.700 -0.007 0.000 1.127 3 T CA 1.462 63.585 62.100 0.037 0.000 1.107 3 T CB -0.084 68.793 68.868 0.016 0.000 0.910 3 T HN 0.344 8.599 8.240 0.026 0.000 0.513 4 L N 1.762 122.923 121.223 -0.103 0.000 2.079 4 L HA -0.356 3.905 4.340 -0.132 0.000 0.210 4 L C 2.032 178.768 176.870 -0.224 0.000 1.081 4 L CA 2.433 57.144 54.840 -0.215 0.000 0.752 4 L CB -0.595 41.240 42.059 -0.373 0.000 0.896 4 L HN -0.342 7.764 8.230 -0.102 0.063 0.433 5 Y N -3.714 116.582 120.300 -0.007 0.000 2.421 5 Y HA -0.334 4.207 4.550 -0.016 0.000 0.292 5 Y C 1.918 177.818 175.900 -0.001 0.000 1.136 5 Y CA 2.163 60.257 58.100 -0.010 0.000 1.255 5 Y CB -1.215 37.236 38.460 -0.016 0.000 0.991 5 Y HN -0.642 7.530 8.280 -0.158 0.013 0.552 6 E N -0.104 120.169 120.200 0.122 0.000 2.130 6 E HA -0.460 3.942 4.350 0.087 0.000 0.196 6 E C 1.714 178.350 176.600 0.061 0.000 0.998 6 E CA 2.866 59.314 56.400 0.079 0.000 0.806 6 E CB -0.382 29.347 29.700 0.049 0.000 0.738 6 E HN -0.062 8.173 8.360 0.098 0.184 0.459 7 K N -2.374 118.053 120.400 0.045 0.000 2.097 7 K HA -0.248 4.094 4.320 0.037 0.000 0.206 7 K C 1.976 178.619 176.600 0.071 0.000 1.049 7 K CA 2.339 58.652 56.287 0.044 0.000 0.933 7 K CB -0.292 32.224 32.500 0.027 0.000 0.717 7 K HN -0.754 7.496 8.250 0.026 0.015 0.442 8 L N -3.245 118.034 121.223 0.092 0.000 2.201 8 L HA -0.124 4.295 4.340 0.132 0.000 0.212 8 L C 1.075 177.999 176.870 0.089 0.000 1.105 8 L CA 1.311 56.217 54.840 0.110 0.000 0.775 8 L CB -0.245 41.887 42.059 0.122 0.000 0.913 8 L HN -0.356 7.812 8.230 0.093 0.117 0.440 9 G N -3.595 105.251 108.800 0.077 0.000 2.143 9 G HA2 -0.201 3.842 3.960 0.050 0.000 0.175 9 G HA3 -0.201 3.791 3.960 0.053 0.000 0.175 9 G C -0.721 174.209 174.900 0.050 0.000 1.004 9 G CA -0.387 44.747 45.100 0.057 0.000 0.671 9 G HN -0.502 7.685 8.290 0.084 0.154 0.512 10 G N -1.631 107.207 108.800 0.063 0.000 2.375 10 G HA2 -0.107 3.880 3.960 0.046 0.000 0.663 10 G HA3 -0.107 3.865 3.960 0.021 0.000 0.663 10 G C -1.361 173.548 174.900 0.014 0.000 1.391 10 G CA -0.661 44.462 45.100 0.039 0.000 0.949 10 G HN -0.808 7.536 8.290 0.091 0.000 0.646 11 T N -1.297 113.225 114.554 -0.053 0.000 2.942 11 T HA -0.175 4.041 4.350 -0.223 0.000 0.265 11 T C 1.352 175.980 174.700 -0.120 0.000 1.062 11 T CA 2.245 64.240 62.100 -0.175 0.000 1.139 11 T CB 0.116 68.812 68.868 -0.287 0.000 0.883 11 T HN 0.043 8.257 8.240 -0.044 0.000 0.468 12 T N 2.348 116.860 114.554 -0.070 0.000 2.720 12 T HA -0.181 4.320 4.350 -0.061 -0.188 0.268 12 T C 1.477 176.158 174.700 -0.033 0.000 1.037 12 T CA 3.462 65.532 62.100 -0.050 0.000 1.144 12 T CB -0.178 68.672 68.868 -0.030 0.000 0.864 12 T HN -0.160 8.046 8.240 -0.057 0.000 0.444 13 A N -1.062 121.749 122.820 -0.016 0.000 1.969 13 A HA -0.196 4.128 4.320 0.007 0.000 0.218 13 A C 2.051 179.632 177.584 -0.005 0.000 1.169 13 A CA 2.642 54.681 52.037 0.003 0.000 0.635 13 A CB -0.877 18.137 19.000 0.022 0.000 0.810 13 A HN 0.017 8.159 8.150 -0.013 0.000 0.445 14 V N -0.986 118.913 119.914 -0.024 0.000 2.295 14 V HA -0.574 3.524 4.120 -0.037 0.000 0.246 14 V C 1.545 177.611 176.094 -0.046 0.000 1.049 14 V CA 4.338 66.614 62.300 -0.040 0.000 1.024 14 V CB 0.005 31.796 31.823 -0.054 0.000 0.648 14 V HN -0.683 7.371 8.190 -0.032 0.117 0.447 15 D N -1.071 119.296 120.400 -0.056 0.000 2.178 15 D HA -0.278 4.337 4.640 -0.042 0.000 0.202 15 D C 1.794 178.087 176.300 -0.013 0.000 0.974 15 D CA 2.854 56.828 54.000 -0.044 0.000 0.841 15 D CB -0.696 40.068 40.800 -0.060 0.000 0.953 15 D HN -0.567 7.759 8.370 -0.073 0.000 0.478 16 L N 0.140 121.360 121.223 -0.005 0.000 2.042 16 L HA -0.339 4.009 4.340 0.014 0.000 0.210 16 L C 1.421 178.318 176.870 0.044 0.000 1.076 16 L CA 3.106 57.956 54.840 0.017 0.000 0.749 16 L CB -0.265 41.804 42.059 0.017 0.000 0.893 16 L HN -0.593 7.528 8.230 -0.015 0.100 0.432 17 A N -1.727 121.118 122.820 0.042 0.000 1.898 17 A HA -0.368 4.013 4.320 0.100 0.000 0.216 17 A C 1.847 179.502 177.584 0.118 0.000 1.181 17 A CA 3.074 55.154 52.037 0.072 0.000 0.620 17 A CB -0.698 18.318 19.000 0.026 0.000 0.819 17 A HN -0.386 7.768 8.150 0.019 0.007 0.442 18 V N -1.108 118.852 119.914 0.076 0.000 2.343 18 V HA -0.502 3.722 4.120 0.174 0.000 0.247 18 V C 1.958 178.158 176.094 0.176 0.000 1.051 18 V CA 4.373 66.749 62.300 0.126 0.000 1.036 18 V CB -0.804 31.053 31.823 0.056 0.000 0.654 18 V HN -0.625 7.583 8.190 0.029 0.000 0.451 19 D N -0.234 120.224 120.400 0.096 0.000 2.084 19 D HA -0.311 4.355 4.640 0.044 0.000 0.194 19 D C 2.193 178.574 176.300 0.135 0.000 0.990 19 D CA 3.700 57.746 54.000 0.077 0.000 0.826 19 D CB -0.778 40.035 40.800 0.022 0.000 0.971 19 D HN 0.120 8.526 8.370 0.059 0.000 0.453 20 K N -0.401 120.073 120.400 0.124 0.000 2.025 20 K HA -0.265 4.101 4.320 0.077 0.000 0.207 20 K C 2.215 178.891 176.600 0.127 0.000 1.049 20 K CA 3.006 59.359 56.287 0.110 0.000 0.933 20 K CB 0.100 32.661 32.500 0.101 0.000 0.714 20 K HN -0.489 7.827 8.250 0.110 0.000 0.438 21 F N 0.788 120.762 119.950 0.039 0.000 2.161 21 F HA -0.405 4.113 4.527 -0.015 0.000 0.300 21 F C 1.441 177.222 175.800 -0.032 0.000 1.089 21 F CA 3.474 61.479 58.000 0.007 0.000 1.282 21 F CB 0.102 39.123 39.000 0.035 0.000 1.010 21 F HN 0.151 8.538 8.300 0.326 0.109 0.485 22 Y N -0.041 120.257 120.300 -0.003 0.000 2.128 22 Y HA -0.538 3.914 4.550 -0.164 0.000 0.284 22 Y C 1.703 177.458 175.900 -0.242 0.000 1.154 22 Y CA 3.462 61.484 58.100 -0.129 0.000 1.149 22 Y CB 0.031 38.463 38.460 -0.045 0.000 0.976 22 Y HN 0.138 8.516 8.280 0.354 0.114 0.505 23 E N -2.612 117.559 120.200 -0.048 0.000 2.150 23 E HA -0.345 3.915 4.350 -0.149 0.000 0.193 23 E C 2.724 179.159 176.600 -0.276 0.000 0.985 23 E CA 2.828 59.151 56.400 -0.128 0.000 0.814 23 E CB -0.818 28.881 29.700 -0.001 0.000 0.752 23 E HN -0.635 7.796 8.360 0.118 0.000 0.466 24 R N -0.785 119.519 120.500 -0.327 0.000 2.105 24 R HA -0.300 3.893 4.340 -0.246 0.000 0.239 24 R C 2.626 178.645 176.300 -0.469 0.000 1.135 24 R CA 3.377 59.254 56.100 -0.371 0.000 0.967 24 R CB -0.205 29.829 30.300 -0.444 0.000 0.861 24 R HN -0.505 7.488 8.270 -0.289 0.104 0.442 25 V N -0.609 118.896 119.914 -0.682 0.000 2.295 25 V HA -0.371 3.396 4.120 -0.587 0.000 0.246 25 V C 1.446 177.220 176.094 -0.533 0.000 1.049 25 V CA 4.187 66.059 62.300 -0.714 0.000 1.024 25 V CB -0.143 31.038 31.823 -1.071 0.000 0.648 25 V HN -0.723 6.988 8.190 -0.781 0.010 0.447 26 L N -3.962 116.931 121.223 -0.550 0.000 2.093 26 L HA -0.357 3.816 4.340 -0.278 0.000 0.208 26 L C 2.701 179.457 176.870 -0.190 0.000 1.085 26 L CA 2.326 56.964 54.840 -0.337 0.000 0.755 26 L CB -0.631 41.233 42.059 -0.325 0.000 0.904 26 L HN -0.989 6.839 8.230 -0.670 0.000 0.435 27 Q N -0.564 119.118 119.800 -0.197 0.000 2.170 27 Q HA -0.316 3.970 4.340 -0.091 0.000 0.203 27 Q C 0.780 176.723 176.000 -0.094 0.000 0.976 27 Q CA 2.256 57.986 55.803 -0.123 0.000 0.858 27 Q CB 0.283 28.947 28.738 -0.122 0.000 0.907 27 Q HN 0.247 8.167 8.270 -0.259 0.195 0.433 28 D N -1.186 119.144 120.400 -0.117 0.000 2.359 28 D HA -0.060 4.554 4.640 -0.043 0.000 0.250 28 D C -0.058 176.242 176.300 0.001 0.000 1.264 28 D CA 0.052 54.017 54.000 -0.058 0.000 0.911 28 D CB 0.369 41.124 40.800 -0.076 0.000 1.056 28 D HN -0.569 7.578 8.370 -0.183 0.114 0.499 29 D N 7.740 128.150 120.400 0.015 0.000 2.178 29 D HA -0.320 4.344 4.640 0.039 0.000 0.201 29 D C 1.582 177.944 176.300 0.103 0.000 0.980 29 D CA 2.233 56.259 54.000 0.043 0.000 0.842 29 D CB 0.387 41.200 40.800 0.022 0.000 0.948 29 D HN -0.012 8.359 8.370 0.001 0.000 0.472 30 R N -2.990 117.579 120.500 0.115 0.000 2.103 30 R HA -0.277 4.155 4.340 0.153 0.000 0.242 30 R C 1.569 178.078 176.300 0.349 0.000 1.142 30 R CA 2.659 58.874 56.100 0.193 0.000 0.960 30 R CB 0.223 30.632 30.300 0.181 0.000 0.858 30 R HN -0.252 8.252 8.270 0.077 -0.188 0.439 31 I N -9.818 110.929 120.570 0.295 0.000 4.082 31 I HA 0.314 4.707 4.170 0.371 0.000 0.337 31 I C 0.928 177.138 176.117 0.155 0.000 1.352 31 I CA -0.636 60.848 61.300 0.307 0.000 1.097 31 I CB 0.868 39.076 38.000 0.347 0.000 1.048 31 I HN -0.779 7.540 8.210 0.198 0.010 0.393 32 K N 2.547 123.048 120.400 0.167 0.000 2.103 32 K HA -0.440 4.040 4.320 0.267 0.000 0.207 32 K C 1.312 177.908 176.600 -0.007 0.000 1.048 32 K CA 3.548 59.917 56.287 0.136 0.000 0.930 32 K CB -0.327 32.212 32.500 0.065 0.000 0.716 32 K HN -0.169 8.057 8.250 0.169 0.125 0.444 33 H N -3.255 115.732 119.070 -0.138 0.000 2.390 33 H HA -0.229 4.222 4.556 -0.174 0.000 0.298 33 H C 2.670 177.758 175.328 -0.400 0.000 1.106 33 H CA 2.657 58.536 56.048 -0.282 0.000 1.297 33 H CB -1.047 28.473 29.762 -0.402 0.000 1.375 33 H HN -0.480 7.896 8.280 0.183 0.015 0.509 34 F N 0.097 119.304 119.950 -1.239 0.000 2.171 34 F HA -0.254 3.682 4.527 -0.986 0.000 0.300 34 F C 1.167 176.397 175.800 -0.950 0.000 1.090 34 F CA 3.123 60.405 58.000 -1.196 0.000 1.293 34 F CB -0.328 37.755 39.000 -1.529 0.000 1.013 34 F HN -0.481 6.643 8.300 -1.768 0.115 0.486 35 F N -5.432 114.420 119.950 -0.165 0.000 2.693 35 F HA 0.055 4.513 4.527 -0.114 0.000 0.303 35 F C 0.001 175.740 175.800 -0.103 0.000 1.097 35 F CA -0.677 57.241 58.000 -0.136 0.000 1.330 35 F CB -1.264 37.627 39.000 -0.181 0.000 1.067 35 F HN -0.773 7.222 8.300 -0.321 0.112 0.565 36 A N -0.202 122.614 122.820 -0.006 0.000 1.940 36 A HA -0.238 4.099 4.320 0.027 0.000 0.219 36 A C 0.241 177.835 177.584 0.016 0.000 1.176 36 A CA 2.240 54.280 52.037 0.006 0.000 0.631 36 A CB -0.029 18.960 19.000 -0.019 0.000 0.814 36 A HN -0.718 7.152 8.150 -0.112 0.213 0.446 37 D N -1.837 118.564 120.400 0.001 0.000 2.363 37 D HA 0.142 4.799 4.640 0.029 0.000 0.258 37 D C -1.808 174.504 176.300 0.020 0.000 1.259 37 D CA 0.182 54.191 54.000 0.016 0.000 0.921 37 D CB -0.298 40.507 40.800 0.009 0.000 1.201 37 D HN 0.120 8.458 8.370 -0.033 0.012 0.524 38 V N 2.653 122.598 119.914 0.051 0.000 2.969 38 V HA 0.088 4.235 4.120 0.045 0.000 0.304 38 V C -1.650 174.496 176.094 0.086 0.000 1.192 38 V CA -1.506 60.833 62.300 0.065 0.000 0.962 38 V CB 4.086 35.961 31.823 0.088 0.000 1.045 38 V HN -0.320 7.909 8.190 0.065 0.000 0.428 39 D N 3.635 124.081 120.400 0.077 0.000 2.401 39 D HA 0.022 4.703 4.640 0.068 0.000 0.254 39 D C 1.304 177.666 176.300 0.103 0.000 1.192 39 D CA -0.055 53.991 54.000 0.077 0.000 0.885 39 D CB 0.370 41.208 40.800 0.063 0.000 1.147 39 D HN 0.036 8.446 8.370 0.067 0.000 0.478 40 M N 1.691 121.352 119.600 0.102 0.000 2.202 40 M HA -0.325 4.513 4.480 0.194 -0.242 0.262 40 M C 1.245 177.600 176.300 0.092 0.000 1.063 40 M CA 2.721 58.095 55.300 0.124 0.000 1.097 40 M CB -0.478 32.171 32.600 0.082 0.000 1.382 40 M HN 0.270 8.611 8.290 0.084 0.000 0.413 41 A N 0.106 122.965 122.820 0.065 0.000 1.873 41 A HA -0.325 4.014 4.320 0.032 0.000 0.218 41 A C 2.152 179.785 177.584 0.082 0.000 1.193 41 A CA 3.136 55.205 52.037 0.053 0.000 0.629 41 A CB -1.226 17.800 19.000 0.044 0.000 0.826 41 A HN 0.270 8.431 8.150 0.060 0.026 0.447 42 K N -1.686 118.775 120.400 0.101 0.000 2.097 42 K HA -0.354 4.037 4.320 0.118 0.000 0.206 42 K C 2.662 179.372 176.600 0.183 0.000 1.049 42 K CA 3.080 59.445 56.287 0.131 0.000 0.933 42 K CB -0.317 32.260 32.500 0.129 0.000 0.717 42 K HN -0.446 7.860 8.250 0.093 0.000 0.442 43 Q N -1.195 118.720 119.800 0.192 0.000 2.135 43 Q HA -0.418 4.076 4.340 0.257 0.000 0.204 43 Q C 2.088 178.238 176.000 0.250 0.000 0.981 43 Q CA 3.449 59.397 55.803 0.243 0.000 0.856 43 Q CB -0.303 28.604 28.738 0.281 0.000 0.902 43 Q HN -0.490 7.788 8.270 0.168 0.093 0.425 44 R N -0.709 119.893 120.500 0.170 0.000 2.091 44 R HA -0.364 4.046 4.340 0.118 0.000 0.238 44 R C 1.977 178.357 176.300 0.132 0.000 1.136 44 R CA 3.486 59.655 56.100 0.114 0.000 0.959 44 R CB -0.188 30.134 30.300 0.036 0.000 0.856 44 R HN -0.168 8.173 8.270 0.138 0.012 0.437 45 A N -1.879 121.023 122.820 0.136 0.000 1.897 45 A HA -0.158 4.215 4.320 0.089 0.000 0.215 45 A C 1.975 179.651 177.584 0.152 0.000 1.181 45 A CA 2.765 54.873 52.037 0.119 0.000 0.620 45 A CB -1.097 17.963 19.000 0.100 0.000 0.821 45 A HN -0.499 7.642 8.150 0.136 0.090 0.443 46 H N 0.308 119.455 119.070 0.127 0.000 2.293 46 H HA -0.322 4.317 4.556 0.139 0.000 0.300 46 H C 2.618 178.054 175.328 0.181 0.000 1.082 46 H CA 4.412 60.551 56.048 0.151 0.000 1.308 46 H CB 0.374 30.238 29.762 0.169 0.000 1.375 46 H HN 0.002 8.402 8.280 0.307 0.065 0.495 47 Q N -2.607 117.434 119.800 0.400 0.000 2.084 47 Q HA -0.295 4.313 4.340 0.446 0.000 0.202 47 Q C 2.376 178.526 176.000 0.249 0.000 0.978 47 Q CA 2.775 58.798 55.803 0.367 0.000 0.844 47 Q CB -0.471 28.481 28.738 0.357 0.000 0.898 47 Q HN 0.319 8.701 8.270 0.369 0.109 0.426 48 K N 0.165 120.666 120.400 0.168 0.000 2.057 48 K HA -0.443 3.906 4.320 0.048 0.000 0.207 48 K C 2.107 178.740 176.600 0.055 0.000 1.049 48 K CA 3.498 59.833 56.287 0.080 0.000 0.931 48 K CB -0.197 32.339 32.500 0.061 0.000 0.714 48 K HN -0.436 7.922 8.250 0.181 0.000 0.440 49 A N -1.310 121.550 122.820 0.067 0.000 1.930 49 A HA -0.221 4.110 4.320 0.019 0.000 0.217 49 A C 1.819 179.441 177.584 0.063 0.000 1.175 49 A CA 2.854 54.908 52.037 0.028 0.000 0.627 49 A CB -0.991 17.983 19.000 -0.043 0.000 0.815 49 A HN 0.043 8.243 8.150 0.083 0.000 0.443 50 F N 0.223 120.158 119.950 -0.025 0.000 2.095 50 F HA -0.391 4.150 4.527 0.023 0.000 0.298 50 F C 1.228 177.023 175.800 -0.007 0.000 1.104 50 F CA 3.975 61.979 58.000 0.007 0.000 1.232 50 F CB 0.346 39.378 39.000 0.053 0.000 0.987 50 F HN -0.466 7.888 8.300 0.261 0.102 0.475 51 L N -2.162 119.073 121.223 0.021 0.000 2.046 51 L HA -0.451 3.823 4.340 -0.109 0.000 0.208 51 L C 1.540 178.319 176.870 -0.152 0.000 1.077 51 L CA 3.637 58.392 54.840 -0.142 0.000 0.747 51 L CB -0.146 41.757 42.059 -0.261 0.000 0.896 51 L HN -0.466 7.825 8.230 0.103 0.000 0.432 52 T N 1.271 115.752 114.554 -0.123 0.000 2.746 52 T HA -0.422 3.824 4.350 -0.174 0.000 0.267 52 T C 1.708 176.405 174.700 -0.006 0.000 1.039 52 T CA 5.115 67.162 62.100 -0.090 0.000 1.142 52 T CB -0.334 68.504 68.868 -0.051 0.000 0.866 52 T HN -0.329 7.863 8.240 -0.081 0.000 0.444 53 Y N 1.864 122.081 120.300 -0.138 0.000 2.181 53 Y HA -0.367 4.109 4.550 -0.122 0.000 0.288 53 Y C 0.382 176.207 175.900 -0.125 0.000 1.146 53 Y CA 3.094 61.099 58.100 -0.159 0.000 1.164 53 Y CB 0.126 38.443 38.460 -0.237 0.000 0.982 53 Y HN 0.068 8.276 8.280 0.069 0.113 0.515 54 A N -1.600 121.185 122.820 -0.059 0.000 1.898 54 A HA -0.260 4.017 4.320 -0.072 0.000 0.216 54 A C 2.125 179.719 177.584 0.016 0.000 1.181 54 A CA 2.299 54.304 52.037 -0.053 0.000 0.620 54 A CB -0.171 18.785 19.000 -0.073 0.000 0.819 54 A HN -0.392 7.701 8.150 -0.094 0.000 0.442 55 F N -3.742 116.110 119.950 -0.163 0.000 2.365 55 F HA -0.235 4.233 4.527 -0.098 0.000 0.300 55 F C 0.629 176.344 175.800 -0.142 0.000 1.090 55 F CA 1.922 59.849 58.000 -0.122 0.000 1.408 55 F CB 0.388 39.333 39.000 -0.093 0.000 1.060 55 F HN -0.598 7.979 8.300 0.462 0.000 0.534 56 G N -2.467 106.310 108.800 -0.037 0.000 3.919 56 G HA2 0.110 3.995 3.960 -0.125 0.000 0.284 56 G HA3 0.110 4.025 3.960 -0.076 0.000 0.284 56 G C -1.126 173.574 174.900 -0.334 0.000 2.841 56 G CA -0.058 44.961 45.100 -0.134 0.000 0.605 56 G HN -0.781 7.327 8.290 -0.059 0.146 0.337 57 G N 0.193 108.655 108.800 -0.564 0.000 2.563 57 G HA2 0.095 3.066 3.960 -1.622 0.000 0.283 57 G HA3 0.095 3.033 3.960 -1.672 0.020 0.283 57 G C -1.523 173.049 174.900 -0.546 0.000 1.309 57 G CA -0.559 43.824 45.100 -1.195 0.000 1.022 57 G HN 0.010 8.064 8.290 -0.393 0.000 0.501 58 T N -0.508 113.724 114.554 -0.536 0.000 2.829 58 T HA 0.168 4.485 4.350 -0.056 0.000 0.280 58 T C -0.161 174.564 174.700 0.042 0.000 0.999 58 T CA -0.550 61.475 62.100 -0.125 0.000 0.983 58 T CB 2.607 71.494 68.868 0.033 0.000 0.968 58 T HN -0.299 7.446 8.240 -0.825 0.000 0.446 59 D N 4.348 124.871 120.400 0.205 0.000 2.123 59 D HA -0.188 4.758 4.640 0.511 0.000 0.196 59 D C -0.000 176.446 176.300 0.244 0.000 0.992 59 D CA 2.523 56.701 54.000 0.297 0.000 0.833 59 D CB 0.476 41.358 40.800 0.137 0.000 0.954 59 D HN 0.344 8.784 8.370 0.117 0.000 0.455 60 K N -2.805 117.693 120.400 0.163 0.000 2.468 60 K HA 0.080 4.505 4.320 0.175 0.000 0.252 60 K C -1.700 175.002 176.600 0.171 0.000 0.932 60 K CA -0.635 55.741 56.287 0.148 0.000 0.794 60 K CB 1.975 34.526 32.500 0.086 0.000 1.241 60 K HN -0.758 7.564 8.250 0.132 0.007 0.428 61 Y N 5.049 125.378 120.300 0.048 0.000 2.373 61 Y HA 0.100 4.671 4.550 0.036 0.000 0.336 61 Y C -1.726 174.197 175.900 0.039 0.000 0.979 61 Y CA -0.377 57.747 58.100 0.039 0.000 1.080 61 Y CB 2.215 40.697 38.460 0.038 0.000 1.190 61 Y HN 0.398 8.819 8.280 0.235 0.000 0.446 62 D N 7.581 127.631 120.400 -0.584 0.000 2.249 62 D HA 0.148 4.716 4.640 -0.121 0.000 0.246 62 D C -0.624 175.452 176.300 -0.373 0.000 1.114 62 D CA -0.126 53.670 54.000 -0.341 0.000 0.854 62 D CB 0.528 41.172 40.800 -0.260 0.000 1.132 62 D HN 0.215 8.099 8.370 -0.811 0.000 0.461 63 G N 1.365 110.158 108.800 -0.011 0.000 2.681 63 G HA2 -0.161 3.859 3.960 0.100 0.000 0.210 63 G HA3 -0.161 3.986 3.960 0.312 0.000 0.210 63 G C -0.218 174.797 174.900 0.190 0.000 3.399 63 G CA 0.081 45.272 45.100 0.152 0.000 0.649 63 G HN -0.189 8.115 8.290 0.024 0.000 0.428 64 R N 3.425 124.005 120.500 0.132 0.000 2.127 64 R HA -0.336 4.059 4.340 0.091 0.000 0.238 64 R C -0.204 176.171 176.300 0.126 0.000 1.134 64 R CA 2.577 58.743 56.100 0.110 0.000 0.975 64 R CB 0.160 30.511 30.300 0.086 0.000 0.865 64 R HN 0.397 8.728 8.270 0.101 0.000 0.447 65 Y N -0.152 120.180 120.300 0.053 0.000 2.151 65 Y HA -0.391 4.168 4.550 0.016 0.000 0.284 65 Y C 1.451 177.361 175.900 0.016 0.000 1.166 65 Y CA 2.848 60.967 58.100 0.031 0.000 1.163 65 Y CB -0.481 38.000 38.460 0.035 0.000 0.974 65 Y HN 0.019 8.448 8.280 0.286 0.022 0.511 66 M N -3.306 116.215 119.600 -0.131 0.000 2.117 66 M HA -0.374 3.793 4.480 -0.522 0.000 0.262 66 M C 2.480 178.688 176.300 -0.153 0.000 1.065 66 M CA 2.069 57.236 55.300 -0.222 0.000 1.114 66 M CB -1.582 31.046 32.600 0.047 0.000 1.361 66 M HN -0.452 7.822 8.290 0.147 0.104 0.408 67 R N -1.051 119.432 120.500 -0.029 0.000 2.090 67 R HA -0.193 4.183 4.340 0.059 0.000 0.228 67 R C 3.058 179.328 176.300 -0.049 0.000 1.110 67 R CA 3.239 59.344 56.100 0.008 0.000 0.973 67 R CB -0.341 29.982 30.300 0.038 0.000 0.869 67 R HN -0.701 7.500 8.270 0.019 0.080 0.440 68 E N 0.069 120.216 120.200 -0.088 0.000 2.085 68 E HA -0.306 4.029 4.350 -0.025 0.000 0.194 68 E C 2.015 178.532 176.600 -0.139 0.000 0.994 68 E CA 2.885 59.240 56.400 -0.074 0.000 0.801 68 E CB -0.457 29.231 29.700 -0.020 0.000 0.743 68 E HN 0.124 8.362 8.360 -0.078 0.076 0.453 69 A N -0.671 121.955 122.820 -0.324 0.000 1.843 69 A HA -0.159 4.032 4.320 -0.216 0.000 0.213 69 A C 2.034 179.463 177.584 -0.257 0.000 1.202 69 A CA 2.668 54.489 52.037 -0.360 0.000 0.607 69 A CB -0.532 18.075 19.000 -0.656 0.000 0.847 69 A HN -0.534 7.329 8.150 -0.465 0.008 0.445 70 H N -1.115 117.875 119.070 -0.133 0.000 2.352 70 H HA -0.394 4.099 4.556 -0.105 0.000 0.299 70 H C 2.713 178.010 175.328 -0.052 0.000 1.097 70 H CA 3.498 59.490 56.048 -0.094 0.000 1.311 70 H CB 0.167 29.875 29.762 -0.089 0.000 1.377 70 H HN -0.379 7.561 8.280 -0.568 0.000 0.504 71 K N -0.989 119.451 120.400 0.066 0.000 2.147 71 K HA -0.289 4.068 4.320 0.063 0.000 0.205 71 K C 1.794 178.421 176.600 0.046 0.000 1.049 71 K CA 3.141 59.459 56.287 0.050 0.000 0.936 71 K CB -0.625 31.894 32.500 0.031 0.000 0.722 71 K HN 0.379 8.534 8.250 0.033 0.114 0.446 72 E N -0.293 119.923 120.200 0.026 0.000 2.118 72 E HA -0.264 4.263 4.350 0.031 -0.159 0.195 72 E C 1.881 178.533 176.600 0.087 0.000 0.992 72 E CA 2.856 59.278 56.400 0.037 0.000 0.804 72 E CB -0.471 29.240 29.700 0.018 0.000 0.741 72 E HN -0.593 7.654 8.360 -0.004 0.110 0.458 73 L N -2.819 118.473 121.223 0.116 0.000 2.093 73 L HA -0.274 4.309 4.340 0.404 0.000 0.208 73 L C 2.201 179.199 176.870 0.214 0.000 1.085 73 L CA 2.532 57.507 54.840 0.226 0.000 0.755 73 L CB -0.386 41.724 42.059 0.085 0.000 0.904 73 L HN -0.862 7.296 8.230 0.073 0.115 0.435 74 V N -1.004 118.989 119.914 0.131 0.000 2.343 74 V HA -0.465 3.971 4.120 0.154 -0.224 0.247 74 V C 2.054 178.213 176.094 0.108 0.000 1.051 74 V CA 3.756 66.130 62.300 0.124 0.000 1.036 74 V CB -0.763 31.113 31.823 0.088 0.000 0.654 74 V HN -0.373 7.755 8.190 0.102 0.123 0.451 75 E N -2.221 118.025 120.200 0.076 0.000 2.102 75 E HA -0.213 4.165 4.350 0.046 0.000 0.190 75 E C 2.084 178.695 176.600 0.018 0.000 0.971 75 E CA 2.184 58.611 56.400 0.044 0.000 0.821 75 E CB -0.214 29.502 29.700 0.027 0.000 0.777 75 E HN -0.500 7.903 8.360 0.072 0.000 0.460 76 N N -1.523 117.178 118.700 0.001 0.000 2.173 76 N HA -0.133 4.538 4.740 -0.114 0.000 0.184 76 N C 1.477 176.857 175.510 -0.217 0.000 1.025 76 N CA 2.373 55.350 53.050 -0.122 0.000 0.852 76 N CB 0.642 39.028 38.487 -0.169 0.000 0.998 76 N HN -0.126 8.277 8.380 0.037 0.000 0.427 77 H N -3.590 115.540 119.070 0.099 0.000 2.592 77 H HA 0.150 4.714 4.556 0.015 0.000 0.265 77 H C 0.440 175.825 175.328 0.094 0.000 0.955 77 H CA 0.713 56.822 56.048 0.103 0.000 1.175 77 H CB 1.376 31.319 29.762 0.303 0.000 1.433 77 H HN -0.342 7.938 8.280 0.194 0.116 0.537 78 G N 0.291 109.215 108.800 0.206 0.000 2.291 78 G HA2 -0.416 3.789 3.960 0.145 0.000 0.271 78 G HA3 -0.416 3.633 3.960 0.147 0.000 0.271 78 G C -0.945 174.119 174.900 0.274 0.000 1.099 78 G CA 0.328 45.538 45.100 0.183 0.000 0.919 78 G HN -0.413 7.909 8.290 0.183 0.077 0.496 79 L N 0.188 121.575 121.223 0.274 0.000 2.331 79 L HA -0.048 4.446 4.340 0.256 0.000 0.278 79 L C -1.002 176.071 176.870 0.339 0.000 1.106 79 L CA 0.207 55.219 54.840 0.287 0.000 0.824 79 L CB 0.907 43.036 42.059 0.117 0.000 1.142 79 L HN -0.744 7.636 8.230 0.250 0.000 0.443 80 N N 6.960 125.989 118.700 0.548 0.000 2.761 80 N HA 0.184 5.035 4.740 0.185 0.000 0.283 80 N C 0.744 176.390 175.510 0.225 0.000 1.377 80 N CA -1.317 51.892 53.050 0.266 0.000 0.791 80 N CB 1.594 40.175 38.487 0.157 0.000 1.540 80 N HN 0.220 9.357 8.380 1.262 0.000 0.539 81 G N -2.050 106.826 108.800 0.127 0.000 2.450 81 G HA2 -0.295 3.762 3.960 0.162 0.000 0.220 81 G HA3 -0.295 3.717 3.960 0.087 0.000 0.220 81 G C 1.342 176.336 174.900 0.156 0.000 1.130 81 G CA 1.934 47.115 45.100 0.135 0.000 0.760 81 G HN 0.411 8.756 8.290 0.092 0.000 0.557 82 E N 1.655 121.877 120.200 0.037 0.000 2.118 82 E HA -0.289 4.069 4.350 0.015 0.000 0.195 82 E C 2.548 179.129 176.600 -0.031 0.000 0.992 82 E CA 2.962 59.334 56.400 -0.047 0.000 0.804 82 E CB -0.677 28.912 29.700 -0.184 0.000 0.741 82 E HN 0.485 8.894 8.360 0.010 -0.043 0.458 83 H N -0.040 119.128 119.070 0.164 0.000 2.321 83 H HA -0.285 4.358 4.556 0.146 0.000 0.300 83 H C 2.181 177.598 175.328 0.149 0.000 1.087 83 H CA 3.515 59.661 56.048 0.164 0.000 1.319 83 H CB 0.089 29.971 29.762 0.199 0.000 1.379 83 H HN -0.510 7.857 8.280 -0.080 -0.135 0.501 84 F N 0.483 120.540 119.950 0.177 0.000 2.134 84 F HA -0.489 4.119 4.527 0.135 0.000 0.299 84 F C 0.983 176.870 175.800 0.144 0.000 1.097 84 F CA 3.311 61.395 58.000 0.141 0.000 1.264 84 F CB 0.179 39.250 39.000 0.118 0.000 1.001 84 F HN -0.718 7.855 8.300 0.454 0.000 0.479 85 D N -0.661 119.901 120.400 0.269 0.000 2.149 85 D HA -0.410 4.351 4.640 0.202 0.000 0.198 85 D C 2.436 178.763 176.300 0.045 0.000 0.990 85 D CA 3.631 57.727 54.000 0.161 0.000 0.839 85 D CB -0.850 40.041 40.800 0.153 0.000 0.948 85 D HN 0.345 8.916 8.370 0.336 0.000 0.460 86 A N 0.259 123.102 122.820 0.038 0.000 1.902 86 A HA -0.231 4.099 4.320 0.016 0.000 0.217 86 A C 1.984 179.542 177.584 -0.042 0.000 1.181 86 A CA 2.927 54.971 52.037 0.012 0.000 0.623 86 A CB -0.325 18.700 19.000 0.042 0.000 0.818 86 A HN -0.456 7.639 8.150 0.074 0.100 0.443 87 V N -0.399 119.450 119.914 -0.109 0.000 2.358 87 V HA -0.394 3.593 4.120 -0.222 0.000 0.246 87 V C 1.959 178.001 176.094 -0.087 0.000 1.047 87 V CA 3.490 65.662 62.300 -0.214 0.000 1.035 87 V CB -0.430 31.159 31.823 -0.389 0.000 0.658 87 V HN -0.595 7.541 8.190 -0.090 0.000 0.452 88 A N -1.375 121.388 122.820 -0.096 0.000 1.898 88 A HA -0.316 4.234 4.320 0.383 0.000 0.216 88 A C 1.870 179.540 177.584 0.143 0.000 1.181 88 A CA 3.231 55.336 52.037 0.114 0.000 0.620 88 A CB -0.826 18.167 19.000 -0.011 0.000 0.819 88 A HN 0.131 8.120 8.150 -0.269 0.000 0.442 89 E N -1.484 118.763 120.200 0.078 0.000 2.110 89 E HA -0.385 4.017 4.350 0.086 0.000 0.193 89 E C 2.039 178.698 176.600 0.099 0.000 0.988 89 E CA 3.154 59.602 56.400 0.080 0.000 0.804 89 E CB -0.085 29.645 29.700 0.049 0.000 0.745 89 E HN 0.157 8.428 8.360 0.036 0.110 0.458 90 D N -0.667 119.789 120.400 0.094 0.000 2.144 90 D HA -0.252 4.420 4.640 0.054 0.000 0.199 90 D C 2.411 178.877 176.300 0.276 0.000 0.984 90 D CA 3.242 57.304 54.000 0.102 0.000 0.834 90 D CB -0.582 40.183 40.800 -0.059 0.000 0.955 90 D HN -0.456 7.852 8.370 0.058 0.097 0.465 91 L N -0.288 121.196 121.223 0.434 0.000 2.046 91 L HA -0.256 4.378 4.340 0.491 0.000 0.208 91 L C 1.511 178.517 176.870 0.227 0.000 1.077 91 L CA 2.520 57.599 54.840 0.399 0.000 0.747 91 L CB -0.073 42.197 42.059 0.351 0.000 0.896 91 L HN -0.876 7.503 8.230 0.413 0.099 0.432 92 L N -2.982 118.342 121.223 0.168 0.000 2.083 92 L HA -0.480 3.913 4.340 0.087 0.000 0.209 92 L C 2.006 178.934 176.870 0.097 0.000 1.083 92 L CA 3.063 57.966 54.840 0.106 0.000 0.752 92 L CB -1.022 41.085 42.059 0.079 0.000 0.899 92 L HN -0.735 7.507 8.230 0.177 0.094 0.433 93 A N -1.617 121.266 122.820 0.105 0.000 1.933 93 A HA -0.322 4.036 4.320 0.064 0.000 0.218 93 A C 1.909 179.550 177.584 0.096 0.000 1.175 93 A CA 3.143 55.230 52.037 0.084 0.000 0.628 93 A CB -0.886 18.155 19.000 0.069 0.000 0.814 93 A HN -0.459 7.667 8.150 0.118 0.095 0.444 94 T N 1.861 116.499 114.554 0.140 0.000 2.746 94 T HA -0.336 4.088 4.350 0.124 0.000 0.267 94 T C 1.787 176.557 174.700 0.117 0.000 1.039 94 T CA 5.263 67.450 62.100 0.145 0.000 1.142 94 T CB -0.342 68.655 68.868 0.215 0.000 0.866 94 T HN -0.676 7.574 8.240 0.177 0.096 0.444 95 L N -0.549 120.744 121.223 0.116 0.000 2.083 95 L HA -0.392 4.015 4.340 0.111 0.000 0.209 95 L C 1.723 178.633 176.870 0.066 0.000 1.083 95 L CA 3.014 57.911 54.840 0.095 0.000 0.752 95 L CB -0.900 41.203 42.059 0.074 0.000 0.899 95 L HN -0.597 7.709 8.230 0.127 0.000 0.433 96 K N -1.450 118.985 120.400 0.059 0.000 2.097 96 K HA -0.399 3.942 4.320 0.035 0.000 0.206 96 K C 2.312 178.937 176.600 0.042 0.000 1.049 96 K CA 3.343 59.656 56.287 0.043 0.000 0.933 96 K CB -0.441 32.083 32.500 0.040 0.000 0.717 96 K HN -0.596 7.593 8.250 0.066 0.101 0.442 97 E N -1.077 119.153 120.200 0.050 0.000 2.077 97 E HA -0.284 4.088 4.350 0.037 0.000 0.193 97 E C 2.281 178.906 176.600 0.043 0.000 0.989 97 E CA 2.320 58.746 56.400 0.045 0.000 0.800 97 E CB -0.109 29.621 29.700 0.051 0.000 0.746 97 E HN -0.764 7.622 8.360 0.060 0.010 0.452 98 M N -3.844 115.787 119.600 0.052 0.000 2.213 98 M HA -0.234 4.272 4.480 0.045 0.000 0.263 98 M C 1.244 177.568 176.300 0.039 0.000 1.062 98 M CA 1.944 57.273 55.300 0.049 0.000 1.105 98 M CB 0.941 33.579 32.600 0.064 0.000 1.385 98 M HN -0.777 7.550 8.290 0.062 0.000 0.417 99 G N -2.794 106.028 108.800 0.037 0.000 2.134 99 G HA2 -0.368 3.674 3.960 0.025 0.000 0.209 99 G HA3 -0.368 3.607 3.960 0.025 0.000 0.209 99 G C -0.378 174.537 174.900 0.024 0.000 0.993 99 G CA -0.395 44.721 45.100 0.027 0.000 0.669 99 G HN -0.528 7.664 8.290 0.041 0.122 0.519 100 V N 2.344 122.275 119.914 0.029 0.000 2.694 100 V HA -0.117 4.016 4.120 0.021 0.000 0.306 100 V C -1.336 174.763 176.094 0.007 0.000 1.054 100 V CA -0.778 61.534 62.300 0.020 0.000 1.161 100 V CB 0.111 31.946 31.823 0.021 0.000 0.916 100 V HN -0.804 7.408 8.190 0.037 0.000 0.490 101 P HA -0.051 4.370 4.420 0.000 0.000 0.264 101 P C 0.644 177.938 177.300 -0.010 0.000 1.179 101 P CA 0.110 63.207 63.100 -0.004 0.000 0.763 101 P CB 0.567 32.263 31.700 -0.007 0.000 0.806 102 E N 1.844 122.040 120.200 -0.006 0.000 2.153 102 E HA -0.462 3.884 4.350 -0.006 0.000 0.194 102 E C 1.578 178.168 176.600 -0.016 0.000 0.988 102 E CA 3.832 60.227 56.400 -0.008 0.000 0.811 102 E CB -0.371 29.328 29.700 -0.003 0.000 0.746 102 E HN 0.453 8.811 8.360 -0.003 0.000 0.466 103 D N -1.241 119.149 120.400 -0.018 0.000 2.123 103 D HA -0.225 4.403 4.640 -0.021 0.000 0.196 103 D C 2.123 178.401 176.300 -0.037 0.000 0.992 103 D CA 3.023 57.009 54.000 -0.024 0.000 0.833 103 D CB -0.834 39.954 40.800 -0.021 0.000 0.954 103 D HN 0.367 8.708 8.370 -0.014 0.020 0.455 104 L N -1.496 119.700 121.223 -0.045 0.000 2.093 104 L HA -0.240 4.054 4.340 -0.078 0.000 0.208 104 L C 2.078 178.892 176.870 -0.092 0.000 1.085 104 L CA 2.275 57.071 54.840 -0.074 0.000 0.755 104 L CB -0.177 41.835 42.059 -0.079 0.000 0.904 104 L HN -0.790 7.413 8.230 -0.036 0.005 0.435 105 I N -0.708 119.822 120.570 -0.066 0.000 2.194 105 I HA -0.637 3.481 4.170 -0.086 0.000 0.246 105 I C 1.758 177.842 176.117 -0.054 0.000 1.093 105 I CA 4.170 65.434 61.300 -0.060 0.000 1.355 105 I CB -0.715 37.271 38.000 -0.024 0.000 1.046 105 I HN -0.696 7.405 8.210 -0.047 0.081 0.413 106 A N -1.385 121.410 122.820 -0.041 0.000 1.898 106 A HA -0.327 3.981 4.320 -0.020 0.000 0.216 106 A C 2.080 179.636 177.584 -0.047 0.000 1.181 106 A CA 3.215 55.233 52.037 -0.032 0.000 0.620 106 A CB -0.975 18.011 19.000 -0.023 0.000 0.819 106 A HN -0.418 7.704 8.150 -0.037 0.005 0.442 107 E N -0.802 119.359 120.200 -0.064 0.000 2.106 107 E HA -0.347 3.967 4.350 -0.060 0.000 0.192 107 E C 2.613 179.149 176.600 -0.107 0.000 0.984 107 E CA 2.680 59.034 56.400 -0.076 0.000 0.806 107 E CB 0.028 29.680 29.700 -0.079 0.000 0.750 107 E HN -0.708 7.537 8.360 -0.063 0.076 0.458 108 V N 0.184 120.007 119.914 -0.151 0.000 2.343 108 V HA -0.500 3.463 4.120 -0.262 0.000 0.247 108 V C 1.693 177.706 176.094 -0.135 0.000 1.051 108 V CA 4.201 66.365 62.300 -0.225 0.000 1.036 108 V CB -0.062 31.551 31.823 -0.350 0.000 0.654 108 V HN 0.528 8.518 8.190 -0.144 0.114 0.451 109 A N -1.838 120.938 122.820 -0.074 0.000 1.969 109 A HA -0.279 4.046 4.320 0.008 0.000 0.218 109 A C 1.606 179.189 177.584 -0.003 0.000 1.169 109 A CA 2.839 54.870 52.037 -0.011 0.000 0.635 109 A CB -0.830 18.177 19.000 0.013 0.000 0.810 109 A HN -0.316 7.789 8.150 -0.076 0.000 0.445 110 A N -2.277 120.524 122.820 -0.031 0.000 1.972 110 A HA -0.258 4.048 4.320 -0.025 0.000 0.219 110 A C 2.052 179.607 177.584 -0.048 0.000 1.169 110 A CA 2.782 54.798 52.037 -0.036 0.000 0.635 110 A CB -0.967 18.007 19.000 -0.044 0.000 0.810 110 A HN -0.337 7.669 8.150 -0.046 0.117 0.446 111 V N -1.434 118.449 119.914 -0.052 0.000 2.287 111 V HA -0.507 3.586 4.120 -0.046 0.000 0.248 111 V C 1.232 177.335 176.094 0.016 0.000 1.053 111 V CA 3.480 65.753 62.300 -0.046 0.000 1.027 111 V CB -0.081 31.689 31.823 -0.088 0.000 0.646 111 V HN -0.774 7.248 8.190 -0.067 0.128 0.447 112 A N -3.857 119.005 122.820 0.071 0.000 2.095 112 A HA 0.117 4.769 4.320 0.554 0.000 0.212 112 A C 0.967 178.640 177.584 0.149 0.000 1.162 112 A CA 0.712 52.909 52.037 0.266 0.000 0.753 112 A CB 0.514 19.701 19.000 0.311 0.000 0.840 112 A HN -0.681 7.489 8.150 0.034 0.000 0.468 113 G N -1.861 106.979 108.800 0.067 0.000 2.462 113 G HA2 -0.277 3.759 3.960 0.126 0.000 0.220 113 G HA3 -0.277 3.733 3.960 0.028 -0.033 0.220 113 G C -0.355 174.503 174.900 -0.070 0.000 1.121 113 G CA 0.397 45.523 45.100 0.042 0.000 0.758 113 G HN 0.064 8.198 8.290 0.048 0.185 0.559 114 A N 1.585 124.283 122.820 -0.203 0.000 2.561 114 A HA 0.017 4.226 4.320 -0.185 0.000 0.251 114 A C -1.009 176.405 177.584 -0.284 0.000 1.062 114 A CA -1.699 50.157 52.037 -0.302 0.000 0.761 114 A CB -0.342 18.337 19.000 -0.534 0.000 0.986 114 A HN -0.737 7.257 8.150 -0.205 0.034 0.510 115 P HA -0.218 4.128 4.420 -0.122 0.000 0.223 115 P C 0.457 177.703 177.300 -0.090 0.000 1.144 115 P CA 1.992 65.024 63.100 -0.113 0.000 0.783 115 P CB 0.041 31.699 31.700 -0.069 0.000 0.771 116 A N -3.540 119.217 122.820 -0.106 0.000 2.024 116 A HA -0.242 4.100 4.320 0.037 0.000 0.220 116 A C 1.648 179.351 177.584 0.198 0.000 1.164 116 A CA 2.566 54.622 52.037 0.030 0.000 0.643 116 A CB -0.628 18.407 19.000 0.059 0.000 0.806 116 A HN 0.294 8.275 8.150 -0.177 0.062 0.451 117 H N -3.074 116.007 119.070 0.018 0.000 2.431 117 H HA -0.069 4.524 4.556 0.061 0.000 0.295 117 H C 2.473 177.717 175.328 -0.140 0.000 1.038 117 H CA 1.347 57.408 56.048 0.022 0.000 1.360 117 H CB 0.673 30.538 29.762 0.171 0.000 1.433 117 H HN -0.299 7.855 8.280 -0.166 0.026 0.536 118 K N -0.066 120.264 120.400 -0.115 0.000 2.097 118 K HA -0.372 3.600 4.320 -0.581 0.000 0.206 118 K C 2.136 178.627 176.600 -0.183 0.000 1.049 118 K CA 3.811 59.899 56.287 -0.330 0.000 0.933 118 K CB -0.119 32.174 32.500 -0.346 0.000 0.717 118 K HN -0.607 7.514 8.250 -0.095 0.072 0.442 119 R N -2.187 118.263 120.500 -0.083 0.000 2.081 119 R HA -0.345 3.967 4.340 -0.047 0.000 0.235 119 R C 2.195 178.482 176.300 -0.022 0.000 1.131 119 R CA 3.123 59.200 56.100 -0.039 0.000 0.960 119 R CB -0.695 29.600 30.300 -0.007 0.000 0.856 119 R HN 0.124 8.357 8.270 -0.062 0.000 0.436 120 D N 0.147 120.545 120.400 -0.003 0.000 2.117 120 D HA -0.221 4.512 4.640 0.039 -0.070 0.197 120 D C 1.889 178.180 176.300 -0.014 0.000 0.987 120 D CA 3.120 57.130 54.000 0.017 0.000 0.829 120 D CB -0.615 40.211 40.800 0.044 0.000 0.961 120 D HN -0.538 7.839 8.370 0.012 0.000 0.460 121 V N -0.324 119.532 119.914 -0.098 0.000 2.255 121 V HA -0.388 3.631 4.120 -0.168 0.000 0.243 121 V C 1.372 177.420 176.094 -0.077 0.000 1.038 121 V CA 3.742 65.943 62.300 -0.163 0.000 1.008 121 V CB 0.408 32.063 31.823 -0.279 0.000 0.645 121 V HN -0.794 7.322 8.190 -0.123 0.000 0.449 122 L N -5.557 115.612 121.223 -0.090 0.000 2.093 122 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 122 L C 0.076 176.948 176.870 0.003 0.000 1.085 122 L CA 1.440 56.261 54.840 -0.032 0.000 0.755 122 L CB 0.165 42.194 42.059 -0.051 0.000 0.904 122 L HN 0.234 8.261 8.230 -0.147 0.115 0.435 123 N N -5.817 112.881 118.700 -0.003 0.000 2.727 123 N HA -0.427 4.399 4.740 0.014 -0.078 0.249 123 N C -1.218 174.302 175.510 0.017 0.000 1.048 123 N CA 1.065 54.123 53.050 0.015 0.000 0.714 123 N CB -2.399 36.105 38.487 0.028 0.000 0.959 123 N HN 0.250 8.484 8.380 -0.022 0.132 0.544 124 Q N 0.000 119.805 119.800 0.009 0.000 2.315 124 Q HA 0.000 4.352 4.340 0.021 0.000 0.214 124 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 124 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 124 Q HN 0.000 8.269 8.270 -0.002 0.000 0.481