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 2chs_1_J DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVL 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 2 M C 0.000 176.307 176.300 0.011 0.000 1.140 2 M CA 0.000 55.306 55.300 0.009 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 I N -0.421 120.158 120.570 0.015 0.000 2.498 3 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 3 I C -1.633 174.500 176.117 0.027 0.000 1.032 3 I CA -0.813 60.498 61.300 0.018 0.000 1.073 3 I CB 2.258 40.267 38.000 0.015 0.000 1.251 3 I HN -0.013 8.206 8.210 0.017 0.000 0.426 4 R N 5.507 126.029 120.500 0.035 0.000 2.725 4 R HA 0.453 4.793 4.340 -0.000 0.000 0.277 4 R C -1.403 174.936 176.300 0.064 0.000 0.987 4 R CA -2.558 53.571 56.100 0.049 0.000 0.901 4 R CB 4.177 34.506 30.300 0.047 0.000 1.207 4 R HN 0.898 9.189 8.270 0.034 0.000 0.463 5 G N -0.243 108.607 108.800 0.084 0.000 2.420 5 G HA2 0.662 4.622 3.960 -0.000 0.000 0.284 5 G HA3 0.662 4.622 3.960 -0.000 0.000 0.284 5 G C -1.669 173.331 174.900 0.166 0.000 1.177 5 G CA -1.117 44.042 45.100 0.099 0.000 0.841 5 G HN 0.305 8.645 8.290 0.085 0.000 0.527 6 I N 1.023 121.684 120.570 0.151 0.000 2.465 6 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 6 I C -1.157 175.072 176.117 0.185 0.000 1.014 6 I CA -0.851 60.577 61.300 0.212 0.000 1.093 6 I CB 2.744 40.792 38.000 0.081 0.000 1.267 6 I HN 0.755 8.929 8.210 0.110 0.103 0.431 7 R N 4.804 125.469 120.500 0.275 0.000 2.598 7 R HA 0.792 5.132 4.340 -0.000 0.000 0.279 7 R C -1.113 175.133 176.300 -0.090 0.000 0.984 7 R CA -2.766 53.359 56.100 0.043 0.000 0.999 7 R CB 2.486 32.753 30.300 -0.056 0.000 1.114 7 R HN 0.506 9.194 8.270 0.698 0.000 0.493 8 G N -2.127 106.595 108.800 -0.131 0.000 2.692 8 G HA2 0.842 4.802 3.960 -0.000 0.000 0.291 8 G HA3 0.842 4.802 3.960 -0.000 0.000 0.291 8 G C -3.095 171.741 174.900 -0.107 0.000 1.423 8 G CA -0.340 44.605 45.100 -0.259 0.000 0.843 8 G HN -0.104 8.162 8.290 -0.041 0.000 0.486 9 A N -1.222 121.555 122.820 -0.072 0.000 2.594 9 A HA 0.899 5.219 4.320 -0.000 0.000 0.296 9 A C -2.713 174.921 177.584 0.084 0.000 1.061 9 A CA -0.172 51.929 52.037 0.106 0.000 0.689 9 A CB 3.038 22.230 19.000 0.320 0.000 1.280 9 A HN -0.013 8.017 8.150 -0.200 0.000 0.406 10 T N -0.182 114.405 114.554 0.055 0.000 2.762 10 T HA 0.604 4.954 4.350 -0.000 0.000 0.301 10 T C -2.587 172.129 174.700 0.026 0.000 1.299 10 T CA -1.143 60.979 62.100 0.036 0.000 1.005 10 T CB 2.946 71.816 68.868 0.004 0.000 1.377 10 T HN 0.454 8.722 8.240 0.047 0.000 0.504 11 T N -1.695 112.869 114.554 0.016 0.000 2.906 11 T HA 0.885 5.235 4.350 -0.000 0.000 0.295 11 T C -1.377 173.323 174.700 -0.001 0.000 1.061 11 T CA -2.241 59.863 62.100 0.007 0.000 1.000 11 T CB 2.997 71.871 68.868 0.009 0.000 1.103 11 T HN -0.230 8.019 8.240 0.014 0.000 0.486 12 V N -4.130 115.780 119.914 -0.006 0.000 3.096 12 V HA 0.663 4.783 4.120 -0.000 0.000 0.319 12 V C -0.139 175.951 176.094 -0.007 0.000 1.103 12 V CA -3.136 59.159 62.300 -0.009 0.000 1.016 12 V CB 2.003 33.818 31.823 -0.014 0.000 1.090 12 V HN 0.249 8.434 8.190 -0.008 0.000 0.449 13 E N -0.052 120.144 120.200 -0.006 0.000 2.162 13 E HA 0.143 4.493 4.350 -0.000 0.000 0.193 13 E C 0.525 177.123 176.600 -0.004 0.000 0.953 13 E CA 1.051 57.448 56.400 -0.004 0.000 0.849 13 E CB 1.407 31.105 29.700 -0.004 0.000 0.810 13 E HN 0.024 8.831 8.360 -0.007 -0.451 0.470 14 R N -2.092 118.405 120.500 -0.004 0.000 2.837 14 R HA 0.220 4.560 4.340 -0.000 0.000 0.271 14 R C -1.781 174.517 176.300 -0.004 0.000 0.993 14 R CA -1.083 55.016 56.100 -0.002 0.000 0.931 14 R CB 3.084 33.383 30.300 -0.002 0.000 1.206 14 R HN -0.832 7.631 8.270 -0.006 -0.197 0.474 15 D N 1.579 121.980 120.400 0.001 0.000 2.508 15 D HA -0.003 4.637 4.640 -0.000 0.000 0.224 15 D C -1.231 175.068 176.300 -0.002 0.000 1.171 15 D CA -0.363 53.636 54.000 -0.001 0.000 1.006 15 D CB -0.798 40.014 40.800 0.019 0.000 1.073 15 D HN 0.103 8.476 8.370 0.006 0.000 0.513 16 T N -0.281 114.268 114.554 -0.008 0.000 2.924 16 T HA 0.335 4.685 4.350 -0.000 0.000 0.291 16 T C 0.142 174.835 174.700 -0.012 0.000 1.045 16 T CA -1.858 60.237 62.100 -0.008 0.000 1.015 16 T CB 3.518 72.382 68.868 -0.006 0.000 1.103 16 T HN -0.563 7.649 8.240 -0.011 0.022 0.496 17 E N 2.693 122.887 120.200 -0.010 0.000 2.072 17 E HA -0.422 3.928 4.350 -0.000 0.000 0.191 17 E C 1.469 178.065 176.600 -0.008 0.000 0.985 17 E CA 4.005 60.400 56.400 -0.009 0.000 0.801 17 E CB -0.102 29.596 29.700 -0.004 0.000 0.750 17 E HN 0.558 8.913 8.360 -0.008 0.000 0.452 18 E N -0.646 119.550 120.200 -0.007 0.000 2.038 18 E HA -0.338 4.012 4.350 -0.000 0.000 0.195 18 E C 2.068 178.661 176.600 -0.011 0.000 1.000 18 E CA 3.368 59.763 56.400 -0.008 0.000 0.803 18 E CB -0.499 29.197 29.700 -0.007 0.000 0.750 18 E HN 0.152 8.508 8.360 -0.006 0.000 0.448 19 E N -0.829 119.365 120.200 -0.011 0.000 2.106 19 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 19 E C 2.704 179.295 176.600 -0.015 0.000 0.984 19 E CA 2.601 58.994 56.400 -0.013 0.000 0.806 19 E CB 0.086 29.779 29.700 -0.011 0.000 0.750 19 E HN -0.469 7.885 8.360 -0.010 0.000 0.458 20 I N 0.415 120.975 120.570 -0.016 0.000 2.202 20 I HA -0.469 3.701 4.170 -0.000 0.000 0.242 20 I C 1.991 178.098 176.117 -0.016 0.000 1.091 20 I CA 4.246 65.535 61.300 -0.018 0.000 1.368 20 I CB 0.145 38.131 38.000 -0.022 0.000 1.058 20 I HN 0.090 8.291 8.210 -0.015 0.000 0.410 21 L N -1.688 119.527 121.223 -0.013 0.000 2.056 21 L HA -0.467 3.873 4.340 -0.000 0.000 0.207 21 L C 1.983 178.838 176.870 -0.026 0.000 1.078 21 L CA 3.327 58.158 54.840 -0.015 0.000 0.749 21 L CB -0.744 41.309 42.059 -0.010 0.000 0.901 21 L HN 0.174 8.397 8.230 -0.011 0.000 0.433 22 Q N -0.274 119.512 119.800 -0.024 0.000 2.050 22 Q HA -0.381 3.959 4.340 -0.000 0.000 0.202 22 Q C 2.339 178.319 176.000 -0.033 0.000 0.980 22 Q CA 3.656 59.442 55.803 -0.028 0.000 0.840 22 Q CB -0.136 28.589 28.738 -0.022 0.000 0.898 22 Q HN 0.005 8.264 8.270 -0.019 0.000 0.424 23 K N -1.741 118.643 120.400 -0.028 0.000 2.155 23 K HA -0.183 4.137 4.320 -0.000 0.000 0.203 23 K C 2.739 179.316 176.600 -0.037 0.000 1.052 23 K CA 2.227 58.497 56.287 -0.029 0.000 0.948 23 K CB -0.480 32.007 32.500 -0.020 0.000 0.728 23 K HN -0.264 7.972 8.250 -0.023 0.000 0.448 24 T N 3.400 117.931 114.554 -0.037 0.000 2.777 24 T HA -0.227 4.123 4.350 -0.000 0.000 0.266 24 T C 1.548 176.204 174.700 -0.073 0.000 1.040 24 T CA 5.097 67.169 62.100 -0.046 0.000 1.141 24 T CB -0.543 68.305 68.868 -0.033 0.000 0.868 24 T HN 0.134 8.355 8.240 -0.031 0.000 0.444 25 K N 1.482 121.836 120.400 -0.076 0.000 2.057 25 K HA -0.469 3.851 4.320 -0.000 0.000 0.207 25 K C 1.884 178.419 176.600 -0.109 0.000 1.049 25 K CA 3.621 59.846 56.287 -0.104 0.000 0.931 25 K CB -0.157 32.292 32.500 -0.084 0.000 0.714 25 K HN 0.127 8.342 8.250 -0.059 0.000 0.440 26 Q N -1.497 118.255 119.800 -0.080 0.000 2.119 26 Q HA -0.310 4.030 4.340 -0.000 0.000 0.201 26 Q C 2.684 178.632 176.000 -0.087 0.000 0.972 26 Q CA 3.047 58.804 55.803 -0.077 0.000 0.847 26 Q CB -0.050 28.655 28.738 -0.054 0.000 0.903 26 Q HN -0.327 7.904 8.270 -0.065 0.000 0.433 27 L N 0.584 121.757 121.223 -0.083 0.000 2.017 27 L HA -0.291 4.049 4.340 -0.000 0.000 0.208 27 L C 1.331 178.128 176.870 -0.120 0.000 1.073 27 L CA 3.077 57.863 54.840 -0.090 0.000 0.745 27 L CB -0.415 41.600 42.059 -0.074 0.000 0.894 27 L HN -0.486 7.622 8.230 -0.074 0.078 0.432 28 L N -2.008 119.127 121.223 -0.147 0.000 1.989 28 L HA -0.569 3.771 4.340 -0.000 0.000 0.211 28 L C 2.157 178.887 176.870 -0.233 0.000 1.071 28 L CA 3.665 58.377 54.840 -0.213 0.000 0.749 28 L CB -0.774 41.107 42.059 -0.297 0.000 0.890 28 L HN 0.115 8.265 8.230 -0.134 0.000 0.431 29 E N -1.360 118.715 120.200 -0.208 0.000 2.118 29 E HA -0.441 3.909 4.350 -0.000 0.000 0.195 29 E C 2.570 179.090 176.600 -0.133 0.000 0.992 29 E CA 3.385 59.678 56.400 -0.177 0.000 0.804 29 E CB -0.456 29.162 29.700 -0.137 0.000 0.741 29 E HN 0.014 8.261 8.360 -0.189 0.000 0.458 30 K N -0.281 120.048 120.400 -0.118 0.000 2.057 30 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 30 K C 2.227 178.759 176.600 -0.113 0.000 1.050 30 K CA 2.508 58.733 56.287 -0.103 0.000 0.935 30 K CB -0.363 32.083 32.500 -0.089 0.000 0.715 30 K HN -0.496 7.672 8.250 -0.118 0.011 0.439 31 I N 0.245 120.743 120.570 -0.119 0.000 2.179 31 I HA -0.532 3.638 4.170 -0.000 0.000 0.242 31 I C 1.912 177.975 176.117 -0.090 0.000 1.088 31 I CA 4.217 65.454 61.300 -0.104 0.000 1.357 31 I CB 0.091 38.036 38.000 -0.092 0.000 1.051 31 I HN -0.391 7.665 8.210 -0.127 0.077 0.409 32 I N -1.192 119.323 120.570 -0.091 0.000 2.151 32 I HA -0.704 3.466 4.170 -0.000 0.000 0.243 32 I C 1.734 177.797 176.117 -0.090 0.000 1.080 32 I CA 4.407 65.683 61.300 -0.039 0.000 1.339 32 I CB -0.389 37.572 38.000 -0.065 0.000 1.039 32 I HN 0.084 8.215 8.210 -0.131 0.000 0.409 33 E N -0.076 120.045 120.200 -0.131 0.000 2.005 33 E HA -0.403 3.947 4.350 -0.000 0.000 0.198 33 E C 2.920 179.315 176.600 -0.341 0.000 1.010 33 E CA 3.489 59.776 56.400 -0.189 0.000 0.825 33 E CB -0.356 29.267 29.700 -0.128 0.000 0.769 33 E HN -0.218 8.072 8.360 -0.117 0.000 0.456 34 E N -1.653 118.408 120.200 -0.232 0.000 2.333 34 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 34 E C 2.291 178.750 176.600 -0.235 0.000 1.007 34 E CA 2.479 58.747 56.400 -0.219 0.000 0.845 34 E CB -0.057 29.567 29.700 -0.126 0.000 0.766 34 E HN -0.149 8.112 8.360 -0.166 0.000 0.507 35 N N -3.565 115.006 118.700 -0.215 0.000 2.171 35 N HA 0.148 4.888 4.740 -0.000 0.000 0.212 35 N C -0.634 174.883 175.510 0.011 0.000 1.184 35 N CA -0.166 52.837 53.050 -0.078 0.000 0.888 35 N CB 0.951 39.418 38.487 -0.033 0.000 1.038 35 N HN -0.299 7.829 8.380 -0.195 0.134 0.517 36 H N -3.096 115.989 119.070 0.024 0.000 2.741 36 H HA -0.388 4.168 4.556 -0.000 0.000 0.305 36 H C -0.864 174.499 175.328 0.059 0.000 1.169 36 H CA 1.073 57.143 56.048 0.037 0.000 1.144 36 H CB -2.936 26.838 29.762 0.020 0.000 1.397 36 H HN 0.051 7.968 8.280 -0.416 0.114 0.409 37 T N 0.607 115.245 114.554 0.139 0.000 2.884 37 T HA -0.041 4.309 4.350 -0.000 0.000 0.298 37 T C -0.705 174.108 174.700 0.188 0.000 0.998 37 T CA 1.120 63.320 62.100 0.167 0.000 1.124 37 T CB 0.443 69.445 68.868 0.222 0.000 0.931 37 T HN -0.577 7.711 8.240 0.092 0.007 0.531 38 K N 3.845 124.292 120.400 0.079 0.000 2.270 38 K HA 0.518 4.838 4.320 -0.000 0.000 0.255 38 K C -0.060 176.409 176.600 -0.218 0.000 0.936 38 K CA -3.834 52.454 56.287 0.002 0.000 0.809 38 K CB 0.600 33.094 32.500 -0.010 0.000 1.131 38 K HN 0.088 8.364 8.250 0.044 0.000 0.427 39 P HA -0.269 4.151 4.420 -0.000 0.000 0.216 39 P C 1.011 178.012 177.300 -0.499 0.000 1.154 39 P CA 2.568 65.090 63.100 -0.965 0.000 0.865 39 P CB 0.034 31.119 31.700 -1.024 0.000 0.789 40 E N -2.898 117.140 120.200 -0.271 0.000 2.418 40 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 40 E C 0.757 177.280 176.600 -0.128 0.000 1.026 40 E CA 1.855 58.157 56.400 -0.164 0.000 0.862 40 E CB -1.552 28.082 29.700 -0.110 0.000 0.799 40 E HN 0.468 8.658 8.360 -0.234 0.029 0.518 41 D N -0.309 120.014 120.400 -0.129 0.000 2.328 41 D HA 0.158 4.798 4.640 -0.000 0.000 0.221 41 D C -1.414 174.846 176.300 -0.067 0.000 1.072 41 D CA 0.338 54.293 54.000 -0.075 0.000 0.850 41 D CB 0.610 41.385 40.800 -0.042 0.000 0.922 41 D HN -0.121 7.978 8.370 -0.169 0.169 0.516 42 V N 0.657 120.502 119.914 -0.115 0.000 2.364 42 V HA 0.147 4.267 4.120 -0.000 0.000 0.272 42 V C 0.681 176.750 176.094 -0.042 0.000 1.036 42 V CA 0.284 62.547 62.300 -0.063 0.000 0.880 42 V CB 0.204 31.974 31.823 -0.090 0.000 0.991 42 V HN -0.442 7.571 8.190 -0.183 0.067 0.460 43 V N 8.668 128.576 119.914 -0.009 0.000 2.270 43 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 43 V C -0.064 176.036 176.094 0.010 0.000 1.043 43 V CA 2.718 65.017 62.300 -0.002 0.000 1.014 43 V CB 0.441 32.269 31.823 0.008 0.000 0.645 43 V HN 0.834 9.026 8.190 0.003 0.000 0.447 44 Q N -8.102 111.715 119.800 0.029 0.000 2.702 44 Q HA 0.368 4.708 4.340 -0.000 0.000 0.289 44 Q C -2.655 173.384 176.000 0.066 0.000 0.923 44 Q CA -0.948 54.881 55.803 0.043 0.000 0.787 44 Q CB 3.319 32.076 28.738 0.031 0.000 1.476 44 Q HN -0.743 7.548 8.270 0.036 0.000 0.402 45 M N 0.605 120.248 119.600 0.072 0.000 2.327 45 M HA 0.676 5.156 4.480 -0.000 0.000 0.298 45 M C -2.514 173.820 176.300 0.056 0.000 1.065 45 M CA -0.667 54.682 55.300 0.080 0.000 0.916 45 M CB 4.115 36.786 32.600 0.119 0.000 1.630 45 M HN 0.283 8.611 8.290 0.063 0.000 0.442 46 L N 3.893 125.145 121.223 0.048 0.000 2.333 46 L HA 0.743 5.083 4.340 -0.000 0.000 0.280 46 L C -1.778 175.116 176.870 0.040 0.000 1.004 46 L CA -1.050 53.814 54.840 0.040 0.000 0.820 46 L CB 1.889 43.969 42.059 0.035 0.000 1.247 46 L HN 0.743 9.003 8.230 0.050 0.000 0.416 47 L N 3.566 124.815 121.223 0.043 0.000 2.329 47 L HA 0.677 5.017 4.340 -0.000 0.000 0.279 47 L C -1.710 175.188 176.870 0.046 0.000 1.014 47 L CA -1.030 53.835 54.840 0.042 0.000 0.814 47 L CB 2.497 44.584 42.059 0.047 0.000 1.257 47 L HN 0.686 8.944 8.230 0.046 0.000 0.424 48 S N 2.058 117.779 115.700 0.034 0.000 2.638 48 S HA 0.896 5.366 4.470 -0.000 0.000 0.302 48 S C -1.722 172.887 174.600 0.014 0.000 1.096 48 S CA -2.278 55.940 58.200 0.029 0.000 0.953 48 S CB 2.979 66.193 63.200 0.024 0.000 1.107 48 S HN 0.677 9.005 8.310 0.029 0.000 0.503 49 A N -1.074 121.745 122.820 -0.002 0.000 2.520 49 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 49 A C -1.050 176.506 177.584 -0.046 0.000 1.051 49 A CA -0.861 51.157 52.037 -0.031 0.000 0.690 49 A CB 2.906 21.870 19.000 -0.060 0.000 1.281 49 A HN -0.073 8.078 8.150 0.001 0.000 0.402 50 T N -0.599 113.926 114.554 -0.048 0.000 2.855 50 T HA 0.134 4.484 4.350 -0.000 0.000 0.314 50 T C -0.371 174.275 174.700 -0.091 0.000 1.077 50 T CA -1.302 60.768 62.100 -0.049 0.000 1.095 50 T CB -1.379 67.469 68.868 -0.035 0.000 0.987 50 T HN 0.238 8.454 8.240 -0.039 0.000 0.546 51 P HA 0.092 4.512 4.420 -0.000 0.000 0.239 51 P C -0.710 176.529 177.300 -0.100 0.000 1.184 51 P CA 1.360 64.414 63.100 -0.078 0.000 0.760 51 P CB -0.297 31.404 31.700 0.000 0.000 0.884 52 D N -3.683 116.655 120.400 -0.104 0.000 2.369 52 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 52 D C -0.741 175.463 176.300 -0.160 0.000 1.077 52 D CA -0.564 53.414 54.000 -0.036 0.000 0.842 52 D CB -0.748 40.057 40.800 0.007 0.000 0.947 52 D HN 0.185 8.407 8.370 -0.095 0.091 0.509 53 L N -0.162 120.840 121.223 -0.368 0.000 2.287 53 L HA 0.230 4.570 4.340 -0.000 0.000 0.287 53 L C -0.517 176.021 176.870 -0.554 0.000 1.022 53 L CA -0.508 54.151 54.840 -0.302 0.000 0.814 53 L CB 1.587 43.539 42.059 -0.178 0.000 1.217 53 L HN -0.589 7.351 8.230 -0.406 0.047 0.420 54 H N 3.805 122.822 119.070 -0.088 0.000 3.583 54 H HA 0.122 4.678 4.556 -0.000 0.000 0.251 54 H C 0.404 175.646 175.328 -0.144 0.000 1.060 54 H CA 0.470 56.444 56.048 -0.123 0.000 1.159 54 H CB 1.356 31.064 29.762 -0.090 0.000 1.496 54 H HN 0.370 9.166 8.280 -0.038 -0.539 0.540 55 A N 1.090 123.903 122.820 -0.011 0.000 1.948 55 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 55 A C -0.790 176.748 177.584 -0.076 0.000 1.177 55 A CA 2.221 54.238 52.037 -0.034 0.000 0.636 55 A CB 0.612 19.599 19.000 -0.021 0.000 0.815 55 A HN -0.324 8.308 8.150 0.002 -0.481 0.449 56 V N -4.871 114.970 119.914 -0.123 0.000 3.167 56 V HA 0.157 4.277 4.120 -0.000 0.000 0.293 56 V C -2.074 173.923 176.094 -0.161 0.000 1.379 56 V CA -1.079 61.154 62.300 -0.113 0.000 1.019 56 V CB 2.455 34.269 31.823 -0.015 0.000 1.115 56 V HN -0.746 7.361 8.190 -0.138 0.000 0.442 57 F N 3.583 123.533 119.950 -0.001 0.000 2.543 57 F HA 0.270 4.797 4.527 -0.000 0.000 0.375 57 F C 0.023 175.816 175.800 -0.010 0.000 1.075 57 F CA -2.158 55.839 58.000 -0.005 0.000 1.225 57 F CB -0.378 38.623 39.000 0.001 0.000 1.099 57 F HN 0.037 8.407 8.300 0.116 0.000 0.561 58 P HA -0.232 4.188 4.420 -0.000 0.000 0.222 58 P C -0.065 177.275 177.300 0.067 0.000 1.147 58 P CA 1.812 64.954 63.100 0.070 0.000 0.790 58 P CB -0.164 31.562 31.700 0.043 0.000 0.780 59 A N -2.138 120.743 122.820 0.102 0.000 2.024 59 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 59 A C 1.880 179.492 177.584 0.047 0.000 1.164 59 A CA 2.741 54.816 52.037 0.062 0.000 0.643 59 A CB -0.870 18.156 19.000 0.044 0.000 0.806 59 A HN -0.140 8.062 8.150 0.160 0.044 0.451 60 K N -1.084 119.356 120.400 0.067 0.000 2.209 60 K HA -0.277 4.043 4.320 -0.000 0.000 0.204 60 K C 1.918 178.527 176.600 0.016 0.000 1.048 60 K CA 2.542 58.856 56.287 0.045 0.000 0.940 60 K CB -0.144 32.396 32.500 0.066 0.000 0.729 60 K HN -0.410 7.870 8.250 0.108 0.034 0.451 61 A N -1.393 121.429 122.820 0.004 0.000 2.067 61 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 61 A C 2.390 179.943 177.584 -0.053 0.000 1.158 61 A CA 2.569 54.589 52.037 -0.028 0.000 0.661 61 A CB -0.489 18.487 19.000 -0.040 0.000 0.801 61 A HN -0.441 7.690 8.150 0.016 0.028 0.452 62 V N -1.631 118.262 119.914 -0.035 0.000 2.667 62 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 62 V C 2.063 178.160 176.094 0.005 0.000 1.065 62 V CA 3.435 65.710 62.300 -0.041 0.000 1.083 62 V CB -0.856 30.991 31.823 0.040 0.000 0.692 62 V HN -0.167 7.862 8.190 -0.008 0.156 0.468 63 R N -3.091 117.417 120.500 0.013 0.000 2.313 63 R HA -0.092 4.248 4.340 -0.000 0.000 0.199 63 R C 0.974 177.276 176.300 0.003 0.000 0.958 63 R CA 1.280 57.391 56.100 0.019 0.000 1.047 63 R CB -0.495 29.807 30.300 0.002 0.000 0.955 63 R HN -0.683 7.563 8.270 0.005 0.027 0.481 64 E N -2.462 117.726 120.200 -0.019 0.000 2.371 64 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 64 E C 0.040 176.619 176.600 -0.035 0.000 1.012 64 E CA 0.651 57.035 56.400 -0.028 0.000 0.860 64 E CB 0.529 30.204 29.700 -0.041 0.000 0.811 64 E HN -0.695 7.469 8.360 -0.031 0.177 0.502 65 L N 0.473 121.662 121.223 -0.057 0.000 2.281 65 L HA 0.090 4.430 4.340 -0.000 0.000 0.285 65 L C -0.395 176.541 176.870 0.110 0.000 1.074 65 L CA -0.695 54.106 54.840 -0.064 0.000 0.817 65 L CB 0.405 42.239 42.059 -0.374 0.000 1.168 65 L HN -0.742 7.302 8.230 -0.060 0.150 0.434 66 S N 4.632 120.398 115.700 0.110 0.000 2.525 66 S HA -0.175 4.295 4.470 -0.000 0.000 0.285 66 S C 0.394 175.115 174.600 0.203 0.000 1.283 66 S CA 1.529 59.800 58.200 0.117 0.000 1.072 66 S CB -0.064 63.182 63.200 0.076 0.000 0.867 66 S HN 0.672 9.021 8.310 0.065 0.000 0.492 67 G N 3.044 111.926 108.800 0.137 0.000 2.254 67 G HA2 -0.249 3.712 3.960 -0.000 0.000 0.225 67 G HA3 -0.249 3.712 3.960 -0.000 0.000 0.225 67 G C 0.396 175.292 174.900 -0.007 0.000 1.003 67 G CA 0.016 45.167 45.100 0.086 0.000 0.622 67 G HN 0.346 8.878 8.290 0.077 -0.197 0.507 68 W N 1.302 122.579 121.300 -0.038 0.000 3.345 68 W HA 0.078 4.738 4.660 -0.000 0.000 0.282 68 W C 0.943 177.405 176.519 -0.095 0.000 1.302 68 W CA 0.342 57.665 57.345 -0.036 0.000 1.724 68 W CB -0.408 29.035 29.460 -0.027 0.000 1.104 68 W HN -0.710 7.663 8.180 0.445 0.073 0.694 69 Q N 0.480 120.222 119.800 -0.097 0.000 2.364 69 Q HA -0.310 4.030 4.340 -0.000 0.000 0.209 69 Q C 0.540 176.280 176.000 -0.433 0.000 0.977 69 Q CA 2.524 58.152 55.803 -0.291 0.000 0.885 69 Q CB -1.710 26.761 28.738 -0.445 0.000 0.941 69 Q HN 0.470 8.626 8.270 -0.087 0.062 0.464 70 Y N -3.238 117.055 120.300 -0.013 0.000 2.467 70 Y HA 0.122 4.672 4.550 -0.000 0.000 0.250 70 Y C -0.230 175.648 175.900 -0.038 0.000 1.155 70 Y CA -1.189 56.893 58.100 -0.029 0.000 1.249 70 Y CB 0.278 38.708 38.460 -0.050 0.000 1.146 70 Y HN -0.357 7.764 8.280 -0.201 0.039 0.524 71 V N 3.875 123.829 119.914 0.067 0.000 2.485 71 V HA 0.028 4.148 4.120 -0.000 0.000 0.287 71 V C -1.869 174.267 176.094 0.069 0.000 1.022 71 V CA -1.713 60.613 62.300 0.043 0.000 1.067 71 V CB -0.720 31.129 31.823 0.044 0.000 0.967 71 V HN -0.575 7.473 8.190 0.031 0.159 0.479 72 P HA 0.137 4.557 4.420 -0.000 0.000 0.276 72 P C -1.842 175.486 177.300 0.048 0.000 1.243 72 P CA -0.097 63.028 63.100 0.041 0.000 0.768 72 P CB 0.289 32.006 31.700 0.028 0.000 0.856 73 V N -4.126 115.809 119.914 0.036 0.000 2.876 73 V HA 0.695 4.815 4.120 -0.000 0.000 0.312 73 V C -1.407 174.689 176.094 0.003 0.000 1.085 73 V CA -2.391 59.931 62.300 0.036 0.000 0.945 73 V CB 3.324 35.177 31.823 0.050 0.000 1.017 73 V HN -0.071 8.132 8.190 0.021 0.000 0.428 74 T N 3.119 117.676 114.554 0.005 0.000 2.853 74 T HA 0.415 4.765 4.350 -0.000 0.000 0.311 74 T C -2.139 172.569 174.700 0.013 0.000 1.307 74 T CA -0.317 61.771 62.100 -0.019 0.000 1.019 74 T CB 2.471 71.327 68.868 -0.021 0.000 1.264 74 T HN 0.258 8.511 8.240 0.021 0.000 0.497 75 C N 4.070 123.384 119.300 0.024 0.000 2.486 75 C HA 0.890 5.350 4.460 -0.000 0.000 0.348 75 C C -0.995 174.048 174.990 0.088 0.000 1.203 75 C CA -1.704 57.367 59.018 0.089 0.000 1.911 75 C CB 2.070 29.937 27.740 0.213 0.000 2.340 75 C HN 0.318 8.537 8.230 -0.018 0.000 0.511 76 M N -1.413 118.236 119.600 0.082 0.000 2.622 76 M HA 0.451 4.931 4.480 -0.000 0.000 0.276 76 M C -2.605 173.725 176.300 0.050 0.000 1.265 76 M CA -0.991 54.347 55.300 0.063 0.000 0.850 76 M CB 2.750 35.376 32.600 0.042 0.000 1.720 76 M HN 0.926 9.263 8.290 0.078 0.000 0.465 77 Q N -0.303 119.519 119.800 0.038 0.000 2.267 77 Q HA 0.055 4.395 4.340 -0.000 0.000 0.255 77 Q C -0.781 175.227 176.000 0.012 0.000 0.923 77 Q CA -0.298 55.515 55.803 0.017 0.000 0.925 77 Q CB 1.487 30.234 28.738 0.015 0.000 1.195 77 Q HN 0.067 8.362 8.270 0.041 0.000 0.417 78 E N 6.773 126.974 120.200 0.003 0.000 2.383 78 E HA -0.078 4.272 4.350 -0.000 0.000 0.264 78 E C -0.844 175.757 176.600 0.002 0.000 1.050 78 E CA -0.282 56.120 56.400 0.004 0.000 0.896 78 E CB 1.336 31.035 29.700 -0.001 0.000 0.982 78 E HN 0.254 8.508 8.360 -0.007 0.102 0.424 79 M N 1.168 120.771 119.600 0.004 0.000 2.217 79 M HA 0.037 4.517 4.480 -0.000 0.000 0.354 79 M C -0.516 175.784 176.300 0.001 0.000 1.225 79 M CA 0.442 55.744 55.300 0.004 0.000 1.137 79 M CB 1.041 33.643 32.600 0.004 0.000 1.576 79 M HN -0.325 7.969 8.290 0.005 0.000 0.461 80 D N 3.327 123.728 120.400 0.002 0.000 2.352 80 D HA 0.012 4.652 4.640 -0.000 0.000 0.245 80 D C -0.808 175.492 176.300 0.000 0.000 1.224 80 D CA -0.085 53.915 54.000 0.001 0.000 0.879 80 D CB 0.237 41.039 40.800 0.004 0.000 1.057 80 D HN 0.100 8.472 8.370 0.004 0.000 0.491 81 V N 5.036 124.949 119.914 -0.002 0.000 2.604 81 V HA 0.172 4.292 4.120 -0.000 0.000 0.305 81 V C -0.065 176.026 176.094 -0.004 0.000 1.043 81 V CA -0.839 61.459 62.300 -0.003 0.000 0.888 81 V CB 4.047 35.867 31.823 -0.006 0.000 0.995 81 V HN 0.061 8.249 8.190 -0.003 0.000 0.429 82 T N 6.860 121.411 114.554 -0.004 0.000 2.799 82 T HA 0.028 4.378 4.350 -0.000 0.000 0.296 82 T C 0.709 175.405 174.700 -0.007 0.000 0.947 82 T CA 1.675 63.772 62.100 -0.005 0.000 1.141 82 T CB -0.435 68.431 68.868 -0.004 0.000 0.891 82 T HN 0.514 8.752 8.240 -0.004 0.000 0.533 83 G N 6.776 115.571 108.800 -0.008 0.000 2.176 83 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 83 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 83 G C -0.326 174.566 174.900 -0.014 0.000 0.986 83 G CA -0.378 44.715 45.100 -0.011 0.000 0.643 83 G HN 0.423 8.709 8.290 -0.007 0.000 0.522 84 G N -0.104 108.689 108.800 -0.012 0.000 2.467 84 G HA2 0.028 3.988 3.960 -0.000 0.000 0.257 84 G HA3 0.028 3.988 3.960 -0.000 0.000 0.257 84 G C -0.502 174.390 174.900 -0.012 0.000 1.227 84 G CA -0.950 44.142 45.100 -0.014 0.000 0.835 84 G HN -0.426 7.707 8.290 -0.009 0.152 0.556 85 L N 0.451 121.666 121.223 -0.014 0.000 2.559 85 L HA -0.251 4.089 4.340 -0.000 0.000 0.282 85 L C 0.339 177.205 176.870 -0.007 0.000 1.232 85 L CA 0.195 55.029 54.840 -0.010 0.000 0.885 85 L CB 0.449 42.504 42.059 -0.007 0.000 1.131 85 L HN 0.099 8.319 8.230 -0.017 0.000 0.498 86 K N 1.991 122.387 120.400 -0.007 0.000 2.098 86 K HA 0.046 4.366 4.320 -0.000 0.000 0.257 86 K C -0.094 176.501 176.600 -0.009 0.000 0.999 86 K CA -1.498 54.785 56.287 -0.007 0.000 0.924 86 K CB 0.514 33.012 32.500 -0.005 0.000 1.028 86 K HN -0.045 8.201 8.250 -0.006 0.000 0.466 87 K N -3.547 116.843 120.400 -0.015 0.000 3.156 87 K HA -0.481 3.839 4.320 -0.000 0.000 0.266 87 K C -0.980 175.611 176.600 -0.015 0.000 0.966 87 K CA 0.699 56.974 56.287 -0.020 0.000 0.719 87 K CB -2.294 30.198 32.500 -0.013 0.000 1.333 87 K HN 0.118 8.727 8.250 -0.018 -0.370 0.468 88 C N -2.239 117.053 119.300 -0.014 0.000 2.351 88 C HA 0.751 5.211 4.460 -0.000 0.000 0.326 88 C C -1.368 173.620 174.990 -0.003 0.000 1.272 88 C CA -1.715 57.302 59.018 -0.001 0.000 1.650 88 C CB 1.591 29.335 27.740 0.006 0.000 2.257 88 C HN -0.248 7.970 8.230 -0.020 0.000 0.505 89 I N 8.497 129.069 120.570 0.004 0.000 2.354 89 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 89 I C -1.870 174.259 176.117 0.020 0.000 0.989 89 I CA -0.557 60.745 61.300 0.004 0.000 1.188 89 I CB 1.705 39.703 38.000 -0.003 0.000 1.342 89 I HN 0.735 8.950 8.210 0.009 0.000 0.457 90 R N 5.657 126.172 120.500 0.025 0.000 2.711 90 R HA 0.827 5.167 4.340 -0.000 0.000 0.284 90 R C -2.264 174.050 176.300 0.024 0.000 0.968 90 R CA -1.417 54.706 56.100 0.037 0.000 0.924 90 R CB 3.330 33.659 30.300 0.049 0.000 1.162 90 R HN 0.048 8.330 8.270 0.019 0.000 0.465 91 V N 2.583 122.507 119.914 0.016 0.000 2.876 91 V HA 0.799 4.919 4.120 -0.000 0.000 0.312 91 V C -2.521 173.587 176.094 0.023 0.000 1.085 91 V CA -2.475 59.834 62.300 0.014 0.000 0.945 91 V CB 4.093 35.913 31.823 -0.005 0.000 1.017 91 V HN 0.493 8.595 8.190 0.014 0.097 0.428 92 M N 8.567 128.188 119.600 0.035 0.000 2.053 92 M HA 0.598 5.078 4.480 -0.000 0.000 0.297 92 M C -2.583 173.750 176.300 0.056 0.000 0.921 92 M CA -1.229 54.097 55.300 0.044 0.000 0.918 92 M CB 2.940 35.563 32.600 0.038 0.000 1.499 92 M HN 0.284 8.596 8.290 0.037 0.000 0.422 93 M N 7.317 126.958 119.600 0.069 0.000 2.268 93 M HA 0.663 5.143 4.480 -0.000 0.000 0.344 93 M C -2.054 174.293 176.300 0.080 0.000 1.106 93 M CA -1.216 54.137 55.300 0.087 0.000 1.010 93 M CB 3.850 36.513 32.600 0.104 0.000 1.649 93 M HN 0.833 9.059 8.290 0.072 0.107 0.443 94 T N 7.857 122.453 114.554 0.070 0.000 2.770 94 T HA 0.703 5.053 4.350 -0.000 0.000 0.283 94 T C -1.671 173.058 174.700 0.047 0.000 0.988 94 T CA -0.476 61.657 62.100 0.054 0.000 0.957 94 T CB 0.280 69.174 68.868 0.042 0.000 0.930 94 T HN 0.515 8.799 8.240 0.075 0.000 0.443 95 V N 0.458 120.398 119.914 0.044 0.000 3.040 95 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 95 V C -2.196 173.911 176.094 0.021 0.000 1.115 95 V CA -3.139 59.181 62.300 0.033 0.000 0.998 95 V CB 3.525 35.377 31.823 0.048 0.000 1.042 95 V HN 1.100 9.318 8.190 0.047 0.000 0.433 96 Q N 2.513 122.318 119.800 0.009 0.000 2.377 96 Q HA 0.330 4.670 4.340 -0.000 0.000 0.249 96 Q C -1.210 174.795 176.000 0.009 0.000 1.005 96 Q CA -0.420 55.386 55.803 0.005 0.000 0.912 96 Q CB 0.821 29.555 28.738 -0.007 0.000 1.223 96 Q HN 0.421 8.693 8.270 0.003 0.000 0.459 97 T N 6.368 120.930 114.554 0.013 0.000 2.853 97 T HA 0.296 4.646 4.350 -0.000 0.000 0.311 97 T C -2.229 172.478 174.700 0.011 0.000 1.307 97 T CA -0.914 61.194 62.100 0.014 0.000 1.019 97 T CB 2.228 71.109 68.868 0.021 0.000 1.264 97 T HN -0.013 8.235 8.240 0.013 0.000 0.497 98 D N 1.945 122.350 120.400 0.008 0.000 2.395 98 D HA 0.178 4.818 4.640 -0.000 0.000 0.213 98 D C -0.134 176.170 176.300 0.007 0.000 1.110 98 D CA 0.134 54.138 54.000 0.006 0.000 0.835 98 D CB 0.478 41.279 40.800 0.002 0.000 0.965 98 D HN 0.133 8.508 8.370 0.008 0.000 0.505 99 V N 3.387 123.306 119.914 0.009 0.000 2.763 99 V HA 0.046 4.166 4.120 -0.000 0.000 0.306 99 V C -1.667 174.433 176.094 0.009 0.000 1.059 99 V CA -1.629 60.675 62.300 0.008 0.000 1.138 99 V CB -0.418 31.411 31.823 0.010 0.000 0.940 99 V HN -0.275 7.867 8.190 0.012 0.055 0.489 100 P HA 0.119 4.539 4.420 -0.000 0.000 0.272 100 P C 0.359 177.669 177.300 0.017 0.000 1.230 100 P CA -0.796 62.312 63.100 0.013 0.000 0.788 100 P CB 1.054 32.761 31.700 0.013 0.000 0.949 101 Q N 1.300 121.117 119.800 0.028 0.000 2.112 101 Q HA -0.354 3.986 4.340 -0.000 0.000 0.206 101 Q C 1.706 177.737 176.000 0.052 0.000 0.987 101 Q CA 4.077 59.907 55.803 0.046 0.000 0.858 101 Q CB -0.240 28.529 28.738 0.051 0.000 0.905 101 Q HN 0.557 8.843 8.270 0.027 0.000 0.420 102 D N -3.952 116.473 120.400 0.041 0.000 2.363 102 D HA -0.106 4.534 4.640 -0.000 0.000 0.226 102 D C 0.473 176.787 176.300 0.023 0.000 1.020 102 D CA 1.591 55.616 54.000 0.042 0.000 0.892 102 D CB -1.221 39.601 40.800 0.036 0.000 0.900 102 D HN 0.304 8.694 8.370 0.034 0.000 0.531 103 Q N -2.673 117.130 119.800 0.006 0.000 2.247 103 Q HA 0.018 4.358 4.340 -0.000 0.000 0.211 103 Q C -0.093 175.878 176.000 -0.048 0.000 0.861 103 Q CA -0.411 55.386 55.803 -0.009 0.000 0.949 103 Q CB 1.421 30.159 28.738 -0.000 0.000 1.115 103 Q HN -0.356 7.720 8.270 0.008 0.198 0.507 104 I N 0.248 120.763 120.570 -0.092 0.000 2.648 104 I HA -0.192 3.978 4.170 -0.000 0.000 0.284 104 I C -0.269 175.635 176.117 -0.356 0.000 1.153 104 I CA 0.012 61.179 61.300 -0.220 0.000 1.426 104 I CB -0.077 37.766 38.000 -0.262 0.000 1.381 104 I HN -0.882 7.295 8.210 -0.055 0.000 0.571 105 R N 7.593 127.912 120.500 -0.302 0.000 2.233 105 R HA 0.112 4.452 4.340 -0.000 0.000 0.334 105 R C -1.469 174.670 176.300 -0.269 0.000 1.037 105 R CA -1.203 54.762 56.100 -0.225 0.000 0.920 105 R CB 0.278 30.510 30.300 -0.114 0.000 1.137 105 R HN -0.256 8.149 8.270 -0.227 -0.271 0.492 106 H N 2.509 121.553 119.070 -0.044 0.000 2.582 106 H HA 0.005 4.561 4.556 -0.000 0.000 0.345 106 H C -0.513 174.633 175.328 -0.303 0.000 1.104 106 H CA 0.622 56.587 56.048 -0.139 0.000 1.390 106 H CB 1.086 30.834 29.762 -0.023 0.000 1.461 106 H HN 0.101 8.313 8.280 -0.113 0.000 0.551 107 V N 4.522 124.196 119.914 -0.401 0.000 2.495 107 V HA 0.261 4.381 4.120 -0.000 0.000 0.298 107 V C -1.716 173.961 176.094 -0.695 0.000 1.031 107 V CA -0.615 61.453 62.300 -0.386 0.000 0.871 107 V CB 2.282 33.981 31.823 -0.208 0.000 0.988 107 V HN 0.309 8.253 8.190 -0.410 0.000 0.432 108 Y N 4.245 124.557 120.300 0.019 0.000 2.329 108 Y HA 0.552 5.102 4.550 0.000 0.000 0.328 108 Y C -0.960 174.940 175.900 0.001 0.000 0.992 108 Y CA -1.082 57.024 58.100 0.009 0.000 1.151 108 Y CB 1.776 40.242 38.460 0.011 0.000 1.150 108 Y HN 0.108 8.359 8.280 -0.049 0.000 0.450 109 L N 2.333 123.623 121.223 0.111 0.000 2.286 109 L HA 0.327 4.667 4.340 -0.000 0.000 0.265 109 L C -0.229 176.675 176.870 0.057 0.000 1.012 109 L CA -1.489 53.386 54.840 0.058 0.000 0.818 109 L CB 2.756 44.822 42.059 0.012 0.000 1.337 109 L HN 0.795 9.095 8.230 0.116 0.000 0.438 110 E N -2.417 117.802 120.200 0.032 0.000 3.333 110 E HA -0.512 3.838 4.350 -0.000 0.000 0.342 110 E C 1.686 178.302 176.600 0.025 0.000 1.501 110 E CA 2.517 58.930 56.400 0.022 0.000 1.770 110 E CB -1.128 28.581 29.700 0.015 0.000 1.817 110 E HN 0.329 8.704 8.360 0.025 0.000 0.485 111 K N 0.613 121.025 120.400 0.020 0.000 2.486 111 K HA -0.116 4.204 4.320 -0.000 0.000 0.194 111 K C 1.923 178.535 176.600 0.019 0.000 1.033 111 K CA 1.625 57.921 56.287 0.014 0.000 1.004 111 K CB -0.036 32.468 32.500 0.006 0.000 0.798 111 K HN -0.040 8.220 8.250 0.017 0.000 0.495 112 A N -0.560 122.286 122.820 0.044 0.000 2.238 112 A HA 0.140 4.460 4.320 -0.000 0.000 0.208 112 A C 1.538 179.164 177.584 0.070 0.000 1.177 112 A CA 1.367 53.440 52.037 0.061 0.000 0.804 112 A CB -0.804 18.283 19.000 0.144 0.000 0.823 112 A HN 0.074 8.199 8.150 0.051 0.056 0.482 113 V N -4.298 115.656 119.914 0.066 0.000 2.688 113 V HA -0.304 3.816 4.120 -0.000 0.000 0.256 113 V C 1.105 177.200 176.094 0.002 0.000 1.084 113 V CA 3.142 65.480 62.300 0.063 0.000 1.103 113 V CB -1.131 30.719 31.823 0.045 0.000 0.688 113 V HN -0.295 7.866 8.190 0.055 0.062 0.480 114 V N -0.017 119.883 119.914 -0.025 0.000 3.078 114 V HA -0.187 3.933 4.120 -0.000 0.000 0.265 114 V C 0.373 176.403 176.094 -0.108 0.000 1.122 114 V CA 1.807 64.077 62.300 -0.050 0.000 1.141 114 V CB 0.308 32.108 31.823 -0.038 0.000 0.735 114 V HN -0.422 7.718 8.190 -0.011 0.043 0.498 115 L N 0.000 121.106 121.223 -0.195 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.613 54.840 -0.378 0.000 0.813 115 L CB 0.000 41.719 42.059 -0.566 0.000 0.961 115 L HN 0.000 7.946 8.230 -0.170 0.182 0.502