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 1xfl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASEEGQVIA CHTVETWNEQ LQKANESKTL VVVDFTASWC GPCRFIAPFF DATA SEQUENCE ADLAKKLPNV LFLKVDTDEL KSVASDWAIQ AMPTFMFLKE GKILDKVVGA DATA SEQUENCE KKDELQSTIA KHLA 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 A N 4.711 127.528 122.820 -0.005 0.000 2.253 2 A HA 0.429 4.745 4.320 -0.006 0.000 0.316 2 A C -0.519 177.061 177.584 -0.006 0.000 1.327 2 A CA -0.202 51.831 52.037 -0.006 0.000 0.917 2 A CB 0.374 19.371 19.000 -0.005 0.000 1.162 2 A HN 0.223 8.370 8.150 -0.005 0.000 0.535 3 S N 2.908 118.603 115.700 -0.008 0.000 2.279 3 S HA 0.079 4.544 4.470 -0.008 0.000 0.176 3 S C -1.443 173.150 174.600 -0.012 0.000 1.554 3 S CA 0.118 58.312 58.200 -0.009 0.000 1.242 3 S CB 0.764 63.958 63.200 -0.010 0.000 1.163 3 S HN 0.282 8.587 8.310 -0.008 0.000 0.449 4 E N 5.572 125.765 120.200 -0.011 0.000 1.993 4 E HA 0.101 4.441 4.350 -0.017 0.000 0.271 4 E C -0.770 175.819 176.600 -0.018 0.000 1.008 4 E CA -0.476 55.915 56.400 -0.014 0.000 0.814 4 E CB 0.322 30.016 29.700 -0.010 0.000 1.098 4 E HN 0.158 8.513 8.360 -0.008 0.000 0.407 5 E N 3.412 123.596 120.200 -0.028 0.000 2.259 5 E HA 0.143 4.474 4.350 -0.031 0.000 0.257 5 E C 0.068 176.630 176.600 -0.064 0.000 0.998 5 E CA -1.695 54.680 56.400 -0.040 0.000 0.866 5 E CB 0.587 30.263 29.700 -0.041 0.000 1.220 5 E HN -0.095 8.248 8.360 -0.028 0.000 0.415 6 G N -1.280 107.458 108.800 -0.102 0.000 2.157 6 G HA2 -0.414 3.612 3.960 -0.198 0.000 0.248 6 G HA3 -0.414 3.481 3.960 -0.109 0.000 0.248 6 G C -1.198 173.625 174.900 -0.128 0.000 0.979 6 G CA 0.472 45.489 45.100 -0.138 0.000 0.650 6 G HN 0.050 8.189 8.290 -0.110 0.085 0.529 7 Q N -1.848 117.895 119.800 -0.094 0.000 2.342 7 Q HA 0.220 4.520 4.340 -0.067 0.000 0.267 7 Q C -1.369 174.607 176.000 -0.040 0.000 1.038 7 Q CA -1.415 54.353 55.803 -0.058 0.000 0.832 7 Q CB 1.925 30.649 28.738 -0.023 0.000 1.323 7 Q HN -0.455 7.712 8.270 -0.079 0.056 0.448 8 V N 1.232 121.140 119.914 -0.009 0.000 2.628 8 V HA 0.129 4.309 4.120 0.099 0.000 0.306 8 V C -0.379 175.759 176.094 0.072 0.000 1.045 8 V CA -1.424 60.913 62.300 0.062 0.000 0.905 8 V CB 2.496 34.388 31.823 0.114 0.000 0.997 8 V HN 0.175 8.360 8.190 -0.008 0.000 0.436 9 I N 5.726 126.348 120.570 0.087 0.000 2.322 9 I HA 0.006 4.208 4.170 0.053 0.000 0.292 9 I C -1.126 175.013 176.117 0.038 0.000 1.060 9 I CA -1.007 60.329 61.300 0.060 0.000 1.309 9 I CB -0.173 37.860 38.000 0.054 0.000 1.415 9 I HN 0.813 8.994 8.210 0.116 0.099 0.492 10 A N 8.322 131.155 122.820 0.021 0.000 2.279 10 A HA 0.332 4.749 4.320 -0.130 -0.175 0.306 10 A C -0.545 176.987 177.584 -0.088 0.000 1.300 10 A CA -1.024 50.968 52.037 -0.075 0.000 0.925 10 A CB 0.269 19.233 19.000 -0.060 0.000 1.152 10 A HN 0.325 8.505 8.150 0.050 0.000 0.544 11 C N 4.952 124.159 119.300 -0.156 0.000 2.349 11 C HA -0.036 4.444 4.460 0.033 0.000 0.348 11 C C -0.367 174.487 174.990 -0.227 0.000 1.223 11 C CA -0.074 58.895 59.018 -0.081 0.000 1.746 11 C CB -0.675 27.073 27.740 0.013 0.000 2.360 11 C HN 0.106 8.218 8.230 -0.197 0.000 0.533 12 H N 2.955 122.014 119.070 -0.020 0.000 2.586 12 H HA 0.109 4.632 4.556 -0.055 0.000 0.273 12 H C -1.262 174.060 175.328 -0.009 0.000 0.997 12 H CA 0.342 56.373 56.048 -0.028 0.000 1.177 12 H CB 0.961 30.713 29.762 -0.016 0.000 1.471 12 H HN 0.370 8.748 8.280 0.163 0.000 0.538 13 T N -7.778 106.832 114.554 0.094 0.000 2.868 13 T HA 0.235 4.628 4.350 0.072 0.000 0.306 13 T C -0.376 174.390 174.700 0.110 0.000 1.224 13 T CA -2.002 60.151 62.100 0.088 0.000 1.012 13 T CB 3.237 72.162 68.868 0.095 0.000 1.221 13 T HN -0.915 7.291 8.240 0.078 0.081 0.499 14 V N 2.583 122.572 119.914 0.126 0.000 2.667 14 V HA -0.296 3.994 4.120 0.284 0.000 0.252 14 V C 1.669 177.900 176.094 0.229 0.000 1.065 14 V CA 2.490 64.920 62.300 0.218 0.000 1.083 14 V CB -0.590 31.350 31.823 0.195 0.000 0.692 14 V HN 0.654 8.904 8.190 0.100 0.000 0.468 15 E N 0.016 120.303 120.200 0.145 0.000 2.031 15 E HA -0.221 4.187 4.350 0.097 0.000 0.193 15 E C 2.439 179.102 176.600 0.105 0.000 0.994 15 E CA 3.860 60.324 56.400 0.107 0.000 0.800 15 E CB -0.970 28.776 29.700 0.077 0.000 0.752 15 E HN 0.528 8.941 8.360 0.120 0.019 0.447 16 T N 2.515 117.141 114.554 0.120 0.000 2.746 16 T HA -0.295 4.098 4.350 0.071 0.000 0.267 16 T C 1.147 175.933 174.700 0.144 0.000 1.039 16 T CA 5.523 67.689 62.100 0.108 0.000 1.142 16 T CB -0.311 68.622 68.868 0.108 0.000 0.866 16 T HN -0.723 7.590 8.240 0.122 0.000 0.444 17 W N 2.453 123.739 121.300 -0.024 0.000 2.333 17 W HA -0.414 4.197 4.660 -0.082 0.000 0.316 17 W C 1.074 177.591 176.519 -0.003 0.000 1.215 17 W CA 2.203 59.522 57.345 -0.044 0.000 1.278 17 W CB 0.135 29.566 29.460 -0.050 0.000 1.154 17 W HN -0.597 7.779 8.180 0.326 0.000 0.486 18 N N -0.434 118.237 118.700 -0.048 0.000 2.084 18 N HA -0.419 4.147 4.740 -0.290 0.000 0.190 18 N C 1.799 177.233 175.510 -0.127 0.000 1.030 18 N CA 3.901 56.866 53.050 -0.141 0.000 0.849 18 N CB -0.268 38.226 38.487 0.013 0.000 1.012 18 N HN 0.183 8.554 8.380 0.174 0.113 0.423 19 E N 0.297 120.467 120.200 -0.050 0.000 2.085 19 E HA -0.341 3.989 4.350 -0.034 0.000 0.194 19 E C 2.790 179.348 176.600 -0.070 0.000 0.994 19 E CA 3.029 59.406 56.400 -0.039 0.000 0.801 19 E CB -0.278 29.421 29.700 -0.001 0.000 0.743 19 E HN 0.192 8.443 8.360 -0.001 0.109 0.453 20 Q N -1.623 118.122 119.800 -0.092 0.000 2.083 20 Q HA -0.181 4.116 4.340 -0.072 0.000 0.198 20 Q C 2.894 178.790 176.000 -0.174 0.000 0.969 20 Q CA 2.385 58.124 55.803 -0.107 0.000 0.838 20 Q CB -0.039 28.654 28.738 -0.075 0.000 0.900 20 Q HN -0.122 8.101 8.270 -0.079 0.000 0.436 21 L N -0.209 120.836 121.223 -0.296 0.000 2.056 21 L HA -0.401 3.771 4.340 -0.280 0.000 0.207 21 L C 2.244 179.010 176.870 -0.174 0.000 1.078 21 L CA 3.019 57.673 54.840 -0.311 0.000 0.749 21 L CB -0.440 41.313 42.059 -0.509 0.000 0.901 21 L HN -0.125 7.875 8.230 -0.383 0.000 0.433 22 Q N -1.075 118.638 119.800 -0.144 0.000 2.084 22 Q HA -0.392 3.903 4.340 -0.076 0.000 0.202 22 Q C 1.714 177.673 176.000 -0.068 0.000 0.978 22 Q CA 2.972 58.724 55.803 -0.086 0.000 0.844 22 Q CB -0.611 28.088 28.738 -0.065 0.000 0.898 22 Q HN 0.304 8.473 8.270 -0.169 0.000 0.426 23 K N 0.095 120.452 120.400 -0.071 0.000 2.057 23 K HA -0.328 3.967 4.320 -0.042 0.000 0.207 23 K C 1.874 178.440 176.600 -0.057 0.000 1.049 23 K CA 3.310 59.565 56.287 -0.054 0.000 0.931 23 K CB -0.154 32.316 32.500 -0.049 0.000 0.714 23 K HN -0.520 7.680 8.250 -0.083 0.000 0.440 24 A N -1.925 120.849 122.820 -0.076 0.000 1.933 24 A HA -0.305 3.976 4.320 -0.065 0.000 0.218 24 A C 2.229 179.782 177.584 -0.052 0.000 1.175 24 A CA 3.154 55.148 52.037 -0.072 0.000 0.628 24 A CB -0.925 18.017 19.000 -0.096 0.000 0.814 24 A HN 0.418 8.328 8.150 -0.096 0.182 0.444 25 N N -1.332 117.337 118.700 -0.051 0.000 2.080 25 N HA -0.204 4.761 4.740 -0.024 -0.239 0.189 25 N C 2.472 177.967 175.510 -0.026 0.000 1.036 25 N CA 2.396 55.426 53.050 -0.033 0.000 0.846 25 N CB 0.121 38.588 38.487 -0.034 0.000 1.015 25 N HN -0.209 8.033 8.380 -0.066 0.099 0.423 26 E N -0.668 119.515 120.200 -0.029 0.000 2.072 26 E HA -0.239 4.100 4.350 -0.018 0.000 0.191 26 E C 2.452 179.039 176.600 -0.020 0.000 0.985 26 E CA 2.604 58.990 56.400 -0.023 0.000 0.801 26 E CB -0.215 29.471 29.700 -0.023 0.000 0.750 26 E HN 0.097 8.435 8.360 -0.037 0.000 0.452 27 S N -2.617 113.068 115.700 -0.025 0.000 2.603 27 S HA -0.032 4.427 4.470 -0.018 0.000 0.220 27 S C -0.426 174.161 174.600 -0.021 0.000 0.967 27 S CA 0.244 58.430 58.200 -0.023 0.000 0.920 27 S CB 0.043 63.227 63.200 -0.026 0.000 0.773 27 S HN 0.263 8.440 8.310 -0.031 0.114 0.529 28 K N -4.239 116.149 120.400 -0.021 0.000 3.071 28 K HA -0.384 3.928 4.320 -0.013 0.000 0.265 28 K C -1.160 175.428 176.600 -0.020 0.000 1.060 28 K CA 0.987 57.265 56.287 -0.015 0.000 0.767 28 K CB -2.777 29.717 32.500 -0.009 0.000 1.241 28 K HN -0.605 7.430 8.250 -0.023 0.201 0.486 29 T N -0.433 114.101 114.554 -0.032 0.000 2.889 29 T HA -0.017 4.309 4.350 -0.039 0.000 0.291 29 T C -1.394 173.273 174.700 -0.054 0.000 0.995 29 T CA 0.747 62.819 62.100 -0.046 0.000 1.092 29 T CB 1.438 70.270 68.868 -0.059 0.000 0.954 29 T HN -0.240 7.869 8.240 -0.036 0.110 0.506 30 L N 4.377 125.561 121.223 -0.065 0.000 2.319 30 L HA 0.105 4.521 4.340 -0.032 -0.095 0.280 30 L C -2.655 174.119 176.870 -0.159 0.000 1.099 30 L CA 0.188 54.985 54.840 -0.070 0.000 0.828 30 L CB 1.026 43.059 42.059 -0.044 0.000 1.150 30 L HN 0.614 8.805 8.230 -0.064 0.000 0.442 31 V N 6.593 126.418 119.914 -0.148 0.000 2.656 31 V HA 0.867 4.977 4.120 -0.325 -0.185 0.307 31 V C -2.334 173.621 176.094 -0.232 0.000 1.051 31 V CA -3.066 59.103 62.300 -0.218 0.000 0.893 31 V CB 3.832 35.569 31.823 -0.142 0.000 0.999 31 V HN -0.269 7.873 8.190 -0.080 0.000 0.426 32 V N 8.919 128.618 119.914 -0.358 0.000 2.444 32 V HA 0.662 4.822 4.120 -0.260 -0.196 0.294 32 V C -1.522 174.576 176.094 0.006 0.000 1.022 32 V CA -1.441 60.688 62.300 -0.284 0.000 0.850 32 V CB 2.385 33.926 31.823 -0.469 0.000 0.992 32 V HN 0.973 8.870 8.190 -0.488 0.000 0.426 33 V N 7.568 127.454 119.914 -0.046 0.000 2.459 33 V HA 0.443 4.684 4.120 -0.059 -0.157 0.295 33 V C -1.921 173.933 176.094 -0.401 0.000 1.029 33 V CA -2.071 60.120 62.300 -0.182 0.000 0.874 33 V CB 2.237 33.858 31.823 -0.337 0.000 0.985 33 V HN 1.085 9.113 8.190 -0.094 0.105 0.438 34 D N 6.674 126.673 120.400 -0.669 0.000 2.414 34 D HA 0.411 4.683 4.640 -0.862 -0.149 0.232 34 D C -1.460 174.308 176.300 -0.887 0.000 1.070 34 D CA -2.076 51.347 54.000 -0.962 0.000 0.839 34 D CB 2.075 41.968 40.800 -1.512 0.000 1.079 34 D HN 0.857 8.910 8.370 -0.529 0.000 0.521 35 F N 7.139 126.721 119.950 -0.613 0.000 2.404 35 F HA 0.727 5.131 4.527 -0.525 -0.193 0.358 35 F C -0.230 175.254 175.800 -0.526 0.000 1.120 35 F CA -0.352 57.335 58.000 -0.522 0.000 1.144 35 F CB 1.083 39.832 39.000 -0.418 0.000 1.133 35 F HN 0.898 8.896 8.300 -0.331 0.104 0.495 36 T N 0.854 115.193 114.554 -0.357 0.000 2.731 36 T HA 0.364 4.494 4.350 -0.366 0.000 0.300 36 T C -2.832 171.613 174.700 -0.425 0.000 1.283 36 T CA -2.020 59.843 62.100 -0.394 0.000 1.005 36 T CB 1.943 70.549 68.868 -0.436 0.000 1.420 36 T HN 0.782 8.804 8.240 -0.363 0.000 0.503 37 A N 0.368 122.885 122.820 -0.506 0.000 2.422 37 A HA 0.526 4.709 4.320 -0.581 -0.212 0.302 37 A C -0.222 177.037 177.584 -0.541 0.000 1.041 37 A CA -1.355 50.256 52.037 -0.711 0.000 0.708 37 A CB 2.742 20.892 19.000 -1.415 0.000 1.257 37 A HN 0.195 8.078 8.150 -0.445 0.000 0.414 38 S N 4.473 119.937 115.700 -0.394 0.000 2.423 38 S HA -0.211 4.177 4.470 -0.136 0.000 0.231 38 S C 0.446 175.012 174.600 -0.057 0.000 1.014 38 S CA 2.605 60.706 58.200 -0.165 0.000 0.965 38 S CB 0.290 63.457 63.200 -0.054 0.000 0.785 38 S HN 0.687 9.108 8.310 -0.388 -0.343 0.495 39 W N -5.258 116.037 121.300 -0.008 0.000 3.345 39 W HA 0.106 4.769 4.660 0.004 0.000 0.282 39 W C -1.205 175.313 176.519 -0.002 0.000 1.302 39 W CA -2.813 54.531 57.345 -0.002 0.000 1.724 39 W CB -0.694 28.763 29.460 -0.004 0.000 1.104 39 W HN -0.770 7.048 8.180 -0.563 0.024 0.694 40 C N 3.451 122.722 119.300 -0.048 0.000 2.285 40 C HA 0.275 4.859 4.460 0.206 0.000 0.335 40 C C 1.183 176.195 174.990 0.038 0.000 1.267 40 C CA -0.919 58.093 59.018 -0.011 0.000 1.762 40 C CB 0.509 28.088 27.740 -0.268 0.000 2.365 40 C HN -0.349 7.514 8.230 -0.270 0.205 0.527 41 G N 5.625 114.479 108.800 0.091 0.000 2.552 41 G HA2 -0.198 3.820 3.960 0.096 0.000 0.216 41 G HA3 -0.198 3.806 3.960 0.073 0.000 0.216 41 G C -1.403 173.554 174.900 0.094 0.000 1.240 41 G CA 2.807 47.958 45.100 0.085 0.000 0.796 41 G HN 0.699 9.063 8.290 0.123 0.000 0.568 42 P HA -0.048 4.439 4.420 0.112 0.000 0.218 42 P C 1.232 178.627 177.300 0.158 0.000 1.148 42 P CA 2.010 65.172 63.100 0.103 0.000 0.822 42 P CB -0.408 31.322 31.700 0.049 0.000 0.784 43 C N -4.035 115.304 119.300 0.064 0.000 2.440 43 C HA -0.241 4.233 4.460 0.023 0.000 0.278 43 C C 1.885 176.892 174.990 0.029 0.000 1.295 43 C CA 3.187 62.206 59.018 0.001 0.000 1.738 43 C CB -1.562 26.099 27.740 -0.132 0.000 1.987 43 C HN -0.454 7.767 8.230 0.030 0.027 0.492 44 R N -0.112 120.422 120.500 0.056 0.000 2.119 44 R HA -0.153 4.196 4.340 0.016 0.000 0.222 44 R C 1.911 178.285 176.300 0.125 0.000 1.088 44 R CA 2.059 58.197 56.100 0.063 0.000 0.984 44 R CB -0.805 29.534 30.300 0.064 0.000 0.884 44 R HN -0.339 7.849 8.270 0.060 0.118 0.447 45 F N 0.039 120.010 119.950 0.035 0.000 2.234 45 F HA -0.224 4.329 4.527 0.045 0.000 0.299 45 F C 0.755 176.602 175.800 0.079 0.000 1.087 45 F CA 2.894 60.922 58.000 0.048 0.000 1.340 45 F CB 0.349 39.371 39.000 0.036 0.000 1.031 45 F HN -0.299 8.075 8.300 0.295 0.103 0.500 46 I N -2.239 118.450 120.570 0.197 0.000 3.419 46 I HA -0.150 4.067 4.170 0.078 0.000 0.286 46 I C 0.214 176.463 176.117 0.220 0.000 1.268 46 I CA -1.309 60.110 61.300 0.198 0.000 1.414 46 I CB 0.046 38.264 38.000 0.362 0.000 1.074 46 I HN -0.274 8.077 8.210 0.266 0.019 0.457 47 A N 1.403 124.304 122.820 0.135 0.000 1.883 47 A HA -0.136 4.280 4.320 0.161 0.000 0.217 47 A C -0.717 176.938 177.584 0.119 0.000 1.186 47 A CA 4.645 56.753 52.037 0.118 0.000 0.624 47 A CB -2.652 16.370 19.000 0.038 0.000 0.822 47 A HN -0.493 7.542 8.150 0.103 0.176 0.444 48 P HA -0.228 4.186 4.420 -0.010 0.000 0.219 48 P C 0.765 178.084 177.300 0.032 0.000 1.146 48 P CA 2.313 65.417 63.100 0.007 0.000 0.808 48 P CB -0.382 31.291 31.700 -0.046 0.000 0.779 49 F N -0.824 119.092 119.950 -0.057 0.000 2.206 49 F HA -0.274 4.200 4.527 -0.089 0.000 0.298 49 F C 1.184 176.967 175.800 -0.029 0.000 1.090 49 F CA 3.265 61.232 58.000 -0.055 0.000 1.323 49 F CB 0.142 39.109 39.000 -0.054 0.000 1.028 49 F HN -0.645 7.738 8.300 0.198 0.035 0.492 50 F N 0.594 120.470 119.950 -0.124 0.000 2.259 50 F HA -0.357 3.952 4.527 -0.364 0.000 0.298 50 F C 0.838 176.381 175.800 -0.428 0.000 1.088 50 F CA 2.966 60.825 58.000 -0.236 0.000 1.358 50 F CB -0.006 39.027 39.000 0.055 0.000 1.040 50 F HN -0.821 7.585 8.300 0.336 0.096 0.505 51 A N -1.138 121.563 122.820 -0.197 0.000 1.968 51 A HA -0.346 3.753 4.320 -0.367 0.000 0.217 51 A C 1.512 178.864 177.584 -0.386 0.000 1.169 51 A CA 2.988 54.854 52.037 -0.285 0.000 0.638 51 A CB -1.092 17.837 19.000 -0.117 0.000 0.812 51 A HN 0.029 8.081 8.150 -0.009 0.093 0.446 52 D N -0.608 119.569 120.400 -0.371 0.000 2.117 52 D HA -0.240 4.243 4.640 -0.261 0.000 0.198 52 D C 2.074 178.077 176.300 -0.495 0.000 0.982 52 D CA 3.091 56.870 54.000 -0.368 0.000 0.828 52 D CB 0.137 40.733 40.800 -0.341 0.000 0.967 52 D HN -0.448 7.525 8.370 -0.308 0.212 0.464 53 L N -1.392 119.393 121.223 -0.731 0.000 2.012 53 L HA -0.413 3.605 4.340 -0.536 0.000 0.210 53 L C 2.005 178.367 176.870 -0.847 0.000 1.073 53 L CA 2.938 57.314 54.840 -0.774 0.000 0.748 53 L CB -0.316 41.180 42.059 -0.938 0.000 0.891 53 L HN -0.071 7.603 8.230 -0.807 0.072 0.431 54 A N -2.471 119.616 122.820 -1.221 0.000 1.972 54 A HA -0.237 3.573 4.320 -0.851 0.000 0.219 54 A C 2.555 179.935 177.584 -0.339 0.000 1.169 54 A CA 2.603 54.112 52.037 -0.880 0.000 0.635 54 A CB -0.755 17.789 19.000 -0.760 0.000 0.810 54 A HN -0.251 7.053 8.150 -1.286 0.075 0.446 55 K N -1.429 118.778 120.400 -0.322 0.000 2.148 55 K HA -0.227 4.113 4.320 -0.146 -0.107 0.204 55 K C 1.477 177.998 176.600 -0.132 0.000 1.050 55 K CA 2.697 58.872 56.287 -0.187 0.000 0.942 55 K CB 0.119 32.515 32.500 -0.173 0.000 0.724 55 K HN -0.335 7.517 8.250 -0.419 0.146 0.446 56 K N -4.209 116.102 120.400 -0.149 0.000 2.352 56 K HA 0.001 4.283 4.320 -0.063 0.000 0.194 56 K C 0.112 176.694 176.600 -0.029 0.000 1.038 56 K CA 0.408 56.647 56.287 -0.081 0.000 1.023 56 K CB 1.272 33.725 32.500 -0.077 0.000 0.840 56 K HN -0.631 7.386 8.250 -0.224 0.099 0.519 57 L N 0.434 121.658 121.223 0.002 0.000 2.408 57 L HA 0.456 4.830 4.340 0.057 0.000 0.257 57 L C -1.510 175.447 176.870 0.146 0.000 1.053 57 L CA -2.453 52.451 54.840 0.106 0.000 0.922 57 L CB 0.378 42.568 42.059 0.219 0.000 1.261 57 L HN -0.340 7.760 8.230 -0.060 0.094 0.458 58 P HA 0.101 4.557 4.420 0.060 0.000 0.235 58 P C -0.219 177.095 177.300 0.024 0.000 1.177 58 P CA 1.065 64.190 63.100 0.043 0.000 0.785 58 P CB 0.384 32.090 31.700 0.011 0.000 0.885 59 N N -3.018 115.689 118.700 0.012 0.000 2.467 59 N HA -0.060 4.670 4.740 -0.017 0.000 0.184 59 N C -1.269 174.206 175.510 -0.058 0.000 1.106 59 N CA 0.387 53.427 53.050 -0.016 0.000 0.892 59 N CB 0.486 38.968 38.487 -0.009 0.000 0.969 59 N HN 0.300 8.647 8.380 0.024 0.048 0.454 60 V N -1.580 118.282 119.914 -0.087 0.000 2.459 60 V HA 0.284 4.409 4.120 -0.245 -0.152 0.295 60 V C -0.940 174.931 176.094 -0.370 0.000 1.029 60 V CA -2.050 60.077 62.300 -0.289 0.000 0.874 60 V CB 1.333 32.871 31.823 -0.476 0.000 0.985 60 V HN -0.971 7.038 8.190 -0.007 0.178 0.438 61 L N 7.769 128.768 121.223 -0.373 0.000 2.278 61 L HA 0.265 4.542 4.340 -0.105 0.000 0.287 61 L C -2.276 174.365 176.870 -0.383 0.000 1.072 61 L CA -0.765 53.928 54.840 -0.245 0.000 0.819 61 L CB 0.999 42.970 42.059 -0.146 0.000 1.176 61 L HN 0.740 8.767 8.230 -0.338 0.000 0.435 62 F N 5.386 125.273 119.950 -0.106 0.000 2.450 62 F HA 0.907 5.643 4.527 -0.052 -0.241 0.332 62 F C -0.455 175.364 175.800 0.032 0.000 1.093 62 F CA -1.604 56.342 58.000 -0.091 0.000 1.003 62 F CB 2.716 41.504 39.000 -0.354 0.000 1.151 62 F HN 0.017 8.412 8.300 0.160 0.000 0.474 63 L N 0.463 121.865 121.223 0.300 0.000 2.431 63 L HA 0.647 5.270 4.340 0.125 -0.208 0.266 63 L C -1.266 175.616 176.870 0.020 0.000 0.978 63 L CA -1.261 53.663 54.840 0.140 0.000 0.822 63 L CB 4.555 46.676 42.059 0.105 0.000 1.310 63 L HN 0.671 9.150 8.230 0.415 0.000 0.409 64 K N 3.687 124.037 120.400 -0.082 0.000 2.263 64 K HA 0.427 4.657 4.320 -0.365 -0.129 0.272 64 K C -1.464 174.889 176.600 -0.411 0.000 1.033 64 K CA -1.887 54.242 56.287 -0.263 0.000 0.884 64 K CB 0.681 33.074 32.500 -0.179 0.000 1.107 64 K HN 0.557 8.669 8.250 -0.039 0.115 0.460 65 V N 5.341 124.894 119.914 -0.603 0.000 2.357 65 V HA 0.192 3.957 4.120 -0.592 0.000 0.284 65 V C -1.870 173.926 176.094 -0.495 0.000 1.018 65 V CA -1.394 60.506 62.300 -0.666 0.000 0.841 65 V CB 1.339 32.527 31.823 -1.059 0.000 0.991 65 V HN 1.015 8.687 8.190 -0.684 0.108 0.437 66 D N 7.680 127.826 120.400 -0.424 0.000 2.280 66 D HA 0.602 5.288 4.640 -0.362 -0.263 0.243 66 D C 1.294 177.431 176.300 -0.271 0.000 1.129 66 D CA -0.939 52.854 54.000 -0.345 0.000 0.848 66 D CB 2.646 43.261 40.800 -0.309 0.000 1.107 66 D HN 0.306 8.406 8.370 -0.449 0.000 0.471 67 T N 3.766 118.164 114.554 -0.260 0.000 3.035 67 T HA -0.184 4.079 4.350 -0.145 0.000 0.268 67 T C 1.123 175.780 174.700 -0.072 0.000 1.109 67 T CA 2.356 64.354 62.100 -0.170 0.000 1.119 67 T CB 0.085 68.847 68.868 -0.177 0.000 0.900 67 T HN 0.993 8.921 8.240 -0.327 0.116 0.503 68 D N 0.926 121.289 120.400 -0.062 0.000 2.213 68 D HA -0.136 4.639 4.640 0.226 0.000 0.205 68 D C 1.882 178.224 176.300 0.070 0.000 0.961 68 D CA 2.923 57.005 54.000 0.136 0.000 0.853 68 D CB 0.387 41.375 40.800 0.313 0.000 0.967 68 D HN -0.335 8.113 8.370 -0.184 -0.189 0.496 69 E N 1.374 121.569 120.200 -0.007 0.000 2.008 69 E HA -0.148 4.228 4.350 0.043 0.000 0.191 69 E C 1.666 178.246 176.600 -0.033 0.000 0.986 69 E CA 1.919 58.313 56.400 -0.009 0.000 0.807 69 E CB 0.616 30.274 29.700 -0.070 0.000 0.766 69 E HN -0.518 7.923 8.360 -0.067 -0.121 0.450 70 L N -0.111 121.053 121.223 -0.099 0.000 2.828 70 L HA 0.334 4.637 4.340 -0.061 0.000 0.233 70 L C -0.671 176.151 176.870 -0.080 0.000 1.250 70 L CA -1.162 53.612 54.840 -0.110 0.000 1.125 70 L CB -1.919 40.001 42.059 -0.232 0.000 1.432 70 L HN 0.494 8.527 8.230 -0.149 0.108 0.444 71 K N 0.968 121.353 120.400 -0.026 0.000 2.148 71 K HA -0.236 4.177 4.320 -0.016 -0.103 0.204 71 K C 1.479 178.083 176.600 0.007 0.000 1.050 71 K CA 3.230 59.516 56.287 -0.002 0.000 0.942 71 K CB -0.264 32.256 32.500 0.033 0.000 0.724 71 K HN -0.696 7.490 8.250 -0.009 0.058 0.446 72 S N 0.177 115.888 115.700 0.017 0.000 2.406 72 S HA -0.123 4.368 4.470 0.036 0.000 0.228 72 S C 1.600 176.238 174.600 0.064 0.000 1.020 72 S CA 3.018 61.241 58.200 0.038 0.000 0.965 72 S CB -0.788 62.439 63.200 0.045 0.000 0.798 72 S HN 0.276 8.594 8.310 0.014 0.000 0.488 73 V N 2.439 122.382 119.914 0.049 0.000 2.307 73 V HA -0.366 3.896 4.120 0.236 0.000 0.245 73 V C 1.306 177.479 176.094 0.133 0.000 1.045 73 V CA 3.794 66.161 62.300 0.112 0.000 1.024 73 V CB -0.535 31.239 31.823 -0.082 0.000 0.651 73 V HN -0.544 7.650 8.190 0.006 0.000 0.449 74 A N -1.431 121.381 122.820 -0.013 0.000 1.972 74 A HA -0.330 3.890 4.320 -0.167 0.000 0.219 74 A C 1.963 179.534 177.584 -0.022 0.000 1.169 74 A CA 3.389 55.383 52.037 -0.072 0.000 0.635 74 A CB -1.095 17.850 19.000 -0.091 0.000 0.810 74 A HN 0.219 8.339 8.150 -0.050 0.000 0.446 75 S N -2.572 113.141 115.700 0.022 0.000 2.414 75 S HA -0.273 4.197 4.470 -0.000 0.000 0.227 75 S C 1.505 176.131 174.600 0.044 0.000 1.022 75 S CA 4.604 62.818 58.200 0.023 0.000 0.958 75 S CB -0.097 63.118 63.200 0.024 0.000 0.797 75 S HN -0.465 7.738 8.310 0.028 0.125 0.493 76 D N 1.005 121.465 120.400 0.099 0.000 2.162 76 D HA -0.154 4.498 4.640 0.020 0.000 0.203 76 D C 1.177 177.492 176.300 0.026 0.000 0.967 76 D CA 2.362 56.402 54.000 0.067 0.000 0.840 76 D CB 0.331 41.191 40.800 0.100 0.000 0.972 76 D HN -0.720 7.627 8.370 0.139 0.107 0.482 77 W N -1.144 120.113 121.300 -0.071 0.000 2.937 77 W HA -0.132 4.501 4.660 -0.045 0.000 0.245 77 W C -1.048 175.356 176.519 -0.190 0.000 1.306 77 W CA 0.995 58.264 57.345 -0.127 0.000 1.470 77 W CB 0.123 29.443 29.460 -0.233 0.000 1.132 77 W HN -0.448 7.991 8.180 0.432 0.000 0.675 78 A N -2.798 120.034 122.820 0.021 0.000 2.546 78 A HA -0.312 4.075 4.320 -0.027 -0.083 0.295 78 A C -0.955 176.576 177.584 -0.090 0.000 1.455 78 A CA 0.493 52.510 52.037 -0.032 0.000 0.730 78 A CB -2.061 16.925 19.000 -0.024 0.000 1.111 78 A HN -0.648 7.417 8.150 0.050 0.115 0.411 79 I N -0.373 120.107 120.570 -0.151 0.000 2.337 79 I HA 0.106 4.164 4.170 -0.188 0.000 0.285 79 I C -0.629 175.420 176.117 -0.114 0.000 1.041 79 I CA -1.172 60.002 61.300 -0.209 0.000 1.199 79 I CB -1.979 35.773 38.000 -0.414 0.000 1.370 79 I HN 0.390 8.523 8.210 -0.129 0.000 0.470 80 Q N 7.901 127.659 119.800 -0.070 0.000 2.423 80 Q HA -0.058 4.263 4.340 -0.031 0.000 0.231 80 Q C -0.102 175.882 176.000 -0.026 0.000 0.894 80 Q CA 0.245 56.027 55.803 -0.035 0.000 0.938 80 Q CB 1.342 30.070 28.738 -0.016 0.000 1.079 80 Q HN 0.290 8.520 8.270 -0.067 0.000 0.552 81 A N 0.523 123.324 122.820 -0.030 0.000 2.309 81 A HA 0.216 4.532 4.320 -0.006 0.000 0.298 81 A C -1.826 175.732 177.584 -0.044 0.000 1.165 81 A CA -0.527 51.500 52.037 -0.017 0.000 0.821 81 A CB 0.939 19.942 19.000 0.006 0.000 1.102 81 A HN 0.055 8.182 8.150 -0.037 0.000 0.500 82 M N 1.906 121.479 119.600 -0.046 0.000 2.321 82 M HA 0.451 4.853 4.480 -0.131 0.000 0.315 82 M C -2.080 174.178 176.300 -0.071 0.000 1.052 82 M CA -2.727 52.514 55.300 -0.097 0.000 0.936 82 M CB 2.411 34.934 32.600 -0.129 0.000 1.639 82 M HN 0.231 8.509 8.290 -0.021 0.000 0.433 83 P HA 0.526 4.884 4.420 -0.258 -0.093 0.285 83 P C -1.321 175.826 177.300 -0.254 0.000 1.269 83 P CA -1.190 61.745 63.100 -0.275 0.000 0.844 83 P CB 1.683 33.098 31.700 -0.474 0.000 1.094 84 T N 3.078 117.474 114.554 -0.262 0.000 2.779 84 T HA 0.570 5.109 4.350 0.036 -0.168 0.280 84 T C -1.049 173.565 174.700 -0.143 0.000 0.987 84 T CA -0.144 61.907 62.100 -0.082 0.000 0.966 84 T CB 2.090 70.950 68.868 -0.013 0.000 0.933 84 T HN 0.341 8.429 8.240 -0.253 0.000 0.442 85 F N 7.131 127.146 119.950 0.109 0.000 2.404 85 F HA 0.575 5.201 4.527 -0.111 -0.166 0.354 85 F C -1.327 174.542 175.800 0.115 0.000 1.122 85 F CA -1.218 56.797 58.000 0.025 0.000 1.080 85 F CB 2.014 41.053 39.000 0.064 0.000 1.131 85 F HN 0.995 9.560 8.300 0.442 0.000 0.471 86 M N 3.776 123.493 119.600 0.196 0.000 2.167 86 M HA 0.429 5.140 4.480 0.386 0.000 0.333 86 M C -2.142 174.189 176.300 0.051 0.000 1.030 86 M CA -0.914 54.541 55.300 0.258 0.000 0.963 86 M CB 3.121 35.954 32.600 0.390 0.000 1.589 86 M HN 1.128 9.348 8.290 0.076 0.115 0.431 87 F N 5.816 125.853 119.950 0.146 0.000 2.385 87 F HA 0.250 4.746 4.527 -0.052 0.000 0.360 87 F C -1.677 174.163 175.800 0.067 0.000 1.122 87 F CA -0.371 57.620 58.000 -0.014 0.000 1.090 87 F CB 0.653 39.478 39.000 -0.291 0.000 1.150 87 F HN 1.093 9.637 8.300 0.588 0.109 0.472 88 L N 2.751 124.072 121.223 0.164 0.000 2.301 88 L HA 0.521 5.133 4.340 0.220 -0.140 0.264 88 L C -1.332 175.613 176.870 0.125 0.000 1.016 88 L CA -1.077 53.861 54.840 0.164 0.000 0.821 88 L CB 3.442 45.575 42.059 0.124 0.000 1.346 88 L HN 0.936 9.197 8.230 0.050 0.000 0.429 89 K N 0.060 120.532 120.400 0.120 0.000 2.507 89 K HA 0.270 4.627 4.320 0.063 0.000 0.252 89 K C -0.534 176.096 176.600 0.050 0.000 0.943 89 K CA -0.720 55.620 56.287 0.087 0.000 0.808 89 K CB 2.091 34.661 32.500 0.117 0.000 1.142 89 K HN 0.885 9.103 8.250 0.127 0.107 0.426 90 E N 3.235 123.447 120.200 0.020 0.000 2.971 90 E HA -0.414 4.069 4.350 -0.008 -0.138 0.278 90 E C -0.322 176.280 176.600 0.004 0.000 1.009 90 E CA 1.205 57.608 56.400 0.005 0.000 0.862 90 E CB -1.146 28.561 29.700 0.011 0.000 1.436 90 E HN 1.171 9.465 8.360 0.008 0.071 0.434 91 G N -5.871 102.933 108.800 0.006 0.000 2.195 91 G HA2 -0.489 3.469 3.960 -0.003 0.000 0.246 91 G HA3 -0.489 3.468 3.960 -0.006 0.000 0.246 91 G C -0.764 174.165 174.900 0.048 0.000 0.984 91 G CA 0.184 45.289 45.100 0.009 0.000 0.633 91 G HN -0.001 8.253 8.290 0.006 0.040 0.525 92 K N 1.424 121.858 120.400 0.057 0.000 2.183 92 K HA 0.299 4.663 4.320 0.072 0.000 0.274 92 K C -0.664 176.004 176.600 0.114 0.000 1.009 92 K CA -2.109 54.223 56.287 0.074 0.000 0.888 92 K CB 0.891 33.424 32.500 0.055 0.000 1.078 92 K HN -0.318 7.768 8.250 0.049 0.193 0.459 93 I N 4.700 125.353 120.570 0.139 0.000 2.598 93 I HA -0.310 3.990 4.170 0.217 0.000 0.284 93 I C -0.362 175.858 176.117 0.172 0.000 1.140 93 I CA 1.875 63.288 61.300 0.187 0.000 1.420 93 I CB -0.494 37.631 38.000 0.207 0.000 1.387 93 I HN 0.520 8.803 8.210 0.120 0.000 0.553 94 L N 6.905 128.261 121.223 0.223 0.000 2.356 94 L HA 0.188 4.620 4.340 0.153 0.000 0.193 94 L C 0.029 177.033 176.870 0.223 0.000 1.087 94 L CA 0.928 55.898 54.840 0.218 0.000 0.817 94 L CB 1.233 43.473 42.059 0.302 0.000 1.035 94 L HN 0.497 8.886 8.230 0.265 0.000 0.482 95 D N -5.765 114.822 120.400 0.311 0.000 2.648 95 D HA 0.149 4.924 4.640 0.225 0.000 0.244 95 D C -2.788 173.746 176.300 0.390 0.000 1.244 95 D CA -0.200 53.975 54.000 0.291 0.000 0.772 95 D CB 2.713 43.653 40.800 0.234 0.000 1.379 95 D HN -0.203 8.398 8.370 0.386 0.000 0.428 96 K N -2.083 118.517 120.400 0.334 0.000 2.443 96 K HA 0.794 5.559 4.320 0.569 -0.103 0.251 96 K C -1.048 175.762 176.600 0.349 0.000 0.972 96 K CA -1.711 54.814 56.287 0.397 0.000 0.833 96 K CB 3.288 35.976 32.500 0.313 0.000 1.317 96 K HN -0.014 8.387 8.250 0.253 0.000 0.441 97 V N 1.641 121.811 119.914 0.427 0.000 2.384 97 V HA 0.169 4.446 4.120 0.262 0.000 0.287 97 V C -1.406 174.883 176.094 0.324 0.000 1.020 97 V CA -0.948 61.569 62.300 0.362 0.000 0.850 97 V CB 2.127 34.215 31.823 0.442 0.000 0.987 97 V HN 1.079 9.463 8.190 0.523 0.120 0.436 98 V N 8.845 128.889 119.914 0.216 0.000 2.350 98 V HA 0.034 4.242 4.120 0.148 0.000 0.276 98 V C -0.724 175.458 176.094 0.146 0.000 1.028 98 V CA -1.213 61.179 62.300 0.154 0.000 0.860 98 V CB 0.943 32.825 31.823 0.099 0.000 0.990 98 V HN 0.252 8.554 8.190 0.187 0.000 0.453 99 G N 7.160 116.044 108.800 0.140 0.000 2.699 99 G HA2 -0.255 3.770 3.960 0.081 0.000 0.686 99 G HA3 -0.255 3.766 3.960 0.101 0.000 0.686 99 G C -2.024 173.005 174.900 0.215 0.000 1.301 99 G CA -0.723 44.453 45.100 0.126 0.000 0.816 99 G HN -0.182 8.181 8.290 0.121 0.000 0.595 100 A N 0.318 123.250 122.820 0.187 0.000 2.395 100 A HA 0.000 4.546 4.320 0.377 0.000 0.286 100 A C -0.663 177.009 177.584 0.147 0.000 1.193 100 A CA 0.065 52.243 52.037 0.234 0.000 0.852 100 A CB 0.128 19.249 19.000 0.200 0.000 1.118 100 A HN 0.295 8.521 8.150 0.127 0.000 0.524 101 K N 5.384 125.863 120.400 0.132 0.000 2.507 101 K HA 0.184 4.540 4.320 0.060 0.000 0.253 101 K C 0.030 176.641 176.600 0.018 0.000 0.969 101 K CA -1.006 55.322 56.287 0.070 0.000 0.908 101 K CB 1.232 33.779 32.500 0.078 0.000 1.127 101 K HN -0.018 8.331 8.250 0.165 0.000 0.437 102 K N 6.059 126.458 120.400 -0.002 0.000 2.007 102 K HA -0.295 3.954 4.320 -0.119 0.000 0.206 102 K C 1.424 177.967 176.600 -0.093 0.000 1.047 102 K CA 2.947 59.194 56.287 -0.067 0.000 0.937 102 K CB -0.200 32.283 32.500 -0.028 0.000 0.718 102 K HN 0.643 8.902 8.250 0.015 0.000 0.438 103 D N -2.282 118.091 120.400 -0.045 0.000 2.120 103 D HA -0.133 4.475 4.640 -0.053 0.000 0.202 103 D C 2.104 178.392 176.300 -0.020 0.000 0.972 103 D CA 3.245 57.223 54.000 -0.035 0.000 0.837 103 D CB -0.109 40.681 40.800 -0.018 0.000 0.989 103 D HN -0.054 8.302 8.370 -0.024 0.000 0.469 104 E N -1.180 119.018 120.200 -0.004 0.000 2.150 104 E HA -0.249 4.105 4.350 0.007 0.000 0.193 104 E C 2.091 178.699 176.600 0.013 0.000 0.985 104 E CA 2.477 58.884 56.400 0.010 0.000 0.814 104 E CB -0.418 29.298 29.700 0.026 0.000 0.752 104 E HN 0.179 8.539 8.360 -0.001 0.000 0.466 105 L N -0.021 121.207 121.223 0.009 0.000 2.042 105 L HA -0.367 4.004 4.340 0.052 0.000 0.210 105 L C 1.886 178.783 176.870 0.045 0.000 1.076 105 L CA 3.263 58.117 54.840 0.023 0.000 0.749 105 L CB -0.352 41.684 42.059 -0.037 0.000 0.893 105 L HN -0.587 7.629 8.230 -0.004 0.012 0.432 106 Q N -2.661 117.155 119.800 0.028 0.000 2.135 106 Q HA -0.366 4.056 4.340 0.137 0.000 0.204 106 Q C 2.671 178.692 176.000 0.036 0.000 0.981 106 Q CA 3.047 58.886 55.803 0.061 0.000 0.856 106 Q CB -1.251 27.502 28.738 0.024 0.000 0.902 106 Q HN -0.215 8.036 8.270 -0.016 0.010 0.425 107 S N 0.418 116.124 115.700 0.010 0.000 2.387 107 S HA -0.161 4.309 4.470 0.000 0.000 0.226 107 S C 2.281 176.864 174.600 -0.029 0.000 1.026 107 S CA 3.339 61.537 58.200 -0.004 0.000 0.972 107 S CB -0.710 62.487 63.200 -0.005 0.000 0.814 107 S HN -0.588 7.601 8.310 0.007 0.125 0.477 108 T N 5.469 119.993 114.554 -0.051 0.000 2.857 108 T HA -0.314 3.971 4.350 -0.109 0.000 0.266 108 T C 1.922 176.502 174.700 -0.200 0.000 1.048 108 T CA 4.728 66.743 62.100 -0.143 0.000 1.139 108 T CB -0.082 68.668 68.868 -0.197 0.000 0.874 108 T HN -0.278 7.859 8.240 -0.026 0.087 0.455 109 I N 1.769 122.277 120.570 -0.103 0.000 2.202 109 I HA -0.557 3.567 4.170 -0.077 0.000 0.242 109 I C 1.583 177.730 176.117 0.050 0.000 1.091 109 I CA 4.008 65.311 61.300 0.005 0.000 1.368 109 I CB -0.300 37.793 38.000 0.154 0.000 1.058 109 I HN 0.240 8.245 8.210 -0.030 0.187 0.410 110 A N -1.433 121.406 122.820 0.032 0.000 1.978 110 A HA -0.262 4.082 4.320 0.040 0.000 0.220 110 A C 1.168 178.751 177.584 -0.003 0.000 1.170 110 A CA 2.758 54.809 52.037 0.024 0.000 0.636 110 A CB -0.797 18.212 19.000 0.015 0.000 0.810 110 A HN 0.151 8.210 8.150 0.028 0.108 0.448 111 K N -2.585 117.791 120.400 -0.039 0.000 2.063 111 K HA -0.327 3.931 4.320 -0.102 0.000 0.208 111 K C 1.498 178.002 176.600 -0.161 0.000 1.048 111 K CA 2.370 58.585 56.287 -0.119 0.000 0.928 111 K CB 0.003 32.391 32.500 -0.186 0.000 0.713 111 K HN -0.513 7.605 8.250 -0.036 0.110 0.442 112 H N -4.783 114.237 119.070 -0.085 0.000 2.544 112 H HA -0.014 4.529 4.556 -0.022 0.000 0.269 112 H C -0.178 175.152 175.328 0.003 0.000 0.970 112 H CA 0.901 56.929 56.048 -0.034 0.000 1.219 112 H CB 1.729 31.479 29.762 -0.020 0.000 1.421 112 H HN -0.524 7.703 8.280 0.092 0.108 0.555 113 L N 0.675 121.963 121.223 0.108 0.000 2.433 113 L HA -0.195 4.200 4.340 0.091 0.000 0.284 113 L C -1.725 175.170 176.870 0.041 0.000 1.120 113 L CA -0.022 54.864 54.840 0.076 0.000 0.879 113 L CB -2.015 40.083 42.059 0.065 0.000 1.232 113 L HN -0.560 7.599 8.230 0.087 0.123 0.454 114 A N 0.000 122.844 122.820 0.040 0.000 2.254 114 A HA 0.000 4.331 4.320 0.018 0.000 0.244 114 A CA 0.000 52.050 52.037 0.022 0.000 0.836 114 A CB 0.000 19.006 19.000 0.009 0.000 0.831 114 A HN 0.000 8.183 8.150 0.054 0.000 0.486