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_D 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 0.000 176.305 176.300 0.008 0.000 1.140 2 M CA 0.000 55.305 55.300 0.008 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 I N -3.536 117.040 120.570 0.010 0.000 2.509 3 I HA 0.760 4.930 4.170 -0.000 0.000 0.293 3 I C -1.565 174.563 176.117 0.019 0.000 1.020 3 I CA -1.047 60.260 61.300 0.011 0.000 1.088 3 I CB 1.985 39.989 38.000 0.007 0.000 1.267 3 I HN -0.068 8.149 8.210 0.011 0.000 0.430 4 R N 3.360 123.874 120.500 0.024 0.000 2.744 4 R HA 0.430 4.770 4.340 -0.000 0.000 0.279 4 R C -0.586 175.743 176.300 0.048 0.000 0.977 4 R CA -2.225 53.898 56.100 0.037 0.000 0.906 4 R CB 3.871 34.193 30.300 0.038 0.000 1.197 4 R HN 0.787 9.070 8.270 0.021 0.000 0.463 5 G N -0.099 108.741 108.800 0.066 0.000 2.444 5 G HA2 0.586 4.546 3.960 -0.000 0.000 0.268 5 G HA3 0.586 4.546 3.960 -0.000 0.000 0.268 5 G C -1.774 173.204 174.900 0.129 0.000 1.203 5 G CA -0.936 44.211 45.100 0.078 0.000 0.835 5 G HN 0.305 8.634 8.290 0.066 0.000 0.543 6 I N 0.877 121.521 120.570 0.124 0.000 2.447 6 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 6 I C -1.179 175.040 176.117 0.170 0.000 1.023 6 I CA -0.806 60.601 61.300 0.178 0.000 1.083 6 I CB 2.167 40.198 38.000 0.051 0.000 1.245 6 I HN 0.673 8.835 8.210 0.092 0.103 0.434 7 R N 5.977 126.635 120.500 0.263 0.000 2.486 7 R HA 0.721 5.061 4.340 -0.000 0.000 0.286 7 R C -0.906 175.379 176.300 -0.026 0.000 0.999 7 R CA -2.504 53.646 56.100 0.082 0.000 0.993 7 R CB 1.859 32.165 30.300 0.010 0.000 1.084 7 R HN 0.292 8.985 8.270 0.704 0.000 0.487 8 G N -1.331 107.442 108.800 -0.045 0.000 2.690 8 G HA2 0.868 4.828 3.960 -0.000 0.000 0.291 8 G HA3 0.868 4.828 3.960 -0.000 0.000 0.291 8 G C -3.061 171.845 174.900 0.010 0.000 1.403 8 G CA -0.535 44.481 45.100 -0.139 0.000 0.864 8 G HN -0.191 8.111 8.290 0.019 0.000 0.480 9 A N -1.023 121.825 122.820 0.048 0.000 2.566 9 A HA 0.921 5.241 4.320 -0.000 0.000 0.297 9 A C -2.784 174.865 177.584 0.108 0.000 1.059 9 A CA -0.265 51.858 52.037 0.144 0.000 0.691 9 A CB 3.127 22.302 19.000 0.292 0.000 1.282 9 A HN 0.400 8.519 8.150 -0.052 0.000 0.401 10 T N 0.131 114.724 114.554 0.064 0.000 2.792 10 T HA 0.625 4.975 4.350 -0.000 0.000 0.303 10 T C -2.585 172.132 174.700 0.027 0.000 1.310 10 T CA -1.212 60.913 62.100 0.041 0.000 1.007 10 T CB 3.010 71.886 68.868 0.015 0.000 1.335 10 T HN 0.360 8.633 8.240 0.055 0.000 0.504 11 T N -2.377 112.187 114.554 0.017 0.000 2.906 11 T HA 0.824 5.174 4.350 -0.000 0.000 0.295 11 T C -1.347 173.352 174.700 -0.001 0.000 1.075 11 T CA -2.329 59.774 62.100 0.006 0.000 1.005 11 T CB 2.602 71.474 68.868 0.006 0.000 1.136 11 T HN -0.212 8.037 8.240 0.016 0.000 0.498 12 V N -5.245 114.665 119.914 -0.007 0.000 3.166 12 V HA 0.712 4.832 4.120 -0.000 0.000 0.317 12 V C -0.980 175.108 176.094 -0.009 0.000 1.136 12 V CA -3.166 59.129 62.300 -0.010 0.000 1.035 12 V CB 2.399 34.213 31.823 -0.014 0.000 1.110 12 V HN 0.014 8.198 8.190 -0.010 0.000 0.450 13 E N 0.759 120.954 120.200 -0.009 0.000 2.244 13 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 13 E C -0.267 176.328 176.600 -0.008 0.000 0.939 13 E CA 1.003 57.398 56.400 -0.007 0.000 0.884 13 E CB 1.236 30.932 29.700 -0.006 0.000 0.850 13 E HN 0.209 8.850 8.360 -0.009 -0.286 0.481 14 R N -1.922 118.573 120.500 -0.008 0.000 2.750 14 R HA 0.293 4.633 4.340 -0.000 0.000 0.281 14 R C -1.577 174.717 176.300 -0.010 0.000 0.972 14 R CA -1.396 54.700 56.100 -0.007 0.000 0.912 14 R CB 2.429 32.725 30.300 -0.005 0.000 1.187 14 R HN -0.609 7.655 8.270 -0.009 0.000 0.464 15 D N 2.162 122.557 120.400 -0.008 0.000 2.455 15 D HA -0.086 4.554 4.640 -0.000 0.000 0.234 15 D C -0.990 175.307 176.300 -0.006 0.000 1.224 15 D CA 0.712 54.705 54.000 -0.011 0.000 0.999 15 D CB -0.579 40.221 40.800 -0.000 0.000 1.072 15 D HN 0.122 8.490 8.370 -0.003 0.000 0.514 16 T N 4.109 118.656 114.554 -0.011 0.000 2.900 16 T HA 0.179 4.529 4.350 -0.000 0.000 0.303 16 T C -0.332 174.361 174.700 -0.012 0.000 1.142 16 T CA -1.341 60.754 62.100 -0.009 0.000 1.007 16 T CB 2.071 70.935 68.868 -0.007 0.000 1.156 16 T HN -0.639 7.579 8.240 -0.014 0.014 0.490 17 E N 5.402 125.595 120.200 -0.011 0.000 2.038 17 E HA -0.365 3.985 4.350 -0.000 0.000 0.195 17 E C 1.001 177.597 176.600 -0.007 0.000 1.000 17 E CA 4.707 61.102 56.400 -0.009 0.000 0.803 17 E CB 0.057 29.754 29.700 -0.005 0.000 0.750 17 E HN 0.508 8.862 8.360 -0.010 0.000 0.448 18 E N -1.539 118.657 120.200 -0.007 0.000 2.077 18 E HA -0.335 4.015 4.350 -0.000 0.000 0.193 18 E C 2.186 178.780 176.600 -0.010 0.000 0.989 18 E CA 3.378 59.773 56.400 -0.008 0.000 0.800 18 E CB -0.317 29.378 29.700 -0.007 0.000 0.746 18 E HN 0.385 8.741 8.360 -0.007 0.000 0.452 19 E N -0.835 119.359 120.200 -0.011 0.000 2.072 19 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 19 E C 2.147 178.739 176.600 -0.013 0.000 0.982 19 E CA 2.551 58.944 56.400 -0.012 0.000 0.803 19 E CB -0.596 29.098 29.700 -0.011 0.000 0.755 19 E HN 0.131 8.485 8.360 -0.010 0.000 0.453 20 I N 0.194 120.756 120.570 -0.014 0.000 2.286 20 I HA -0.433 3.737 4.170 -0.000 0.000 0.245 20 I C 1.972 178.082 176.117 -0.011 0.000 1.104 20 I CA 4.105 65.397 61.300 -0.013 0.000 1.397 20 I CB 0.038 38.028 38.000 -0.016 0.000 1.072 20 I HN -0.173 8.029 8.210 -0.013 0.000 0.417 21 L N -1.252 119.966 121.223 -0.009 0.000 2.046 21 L HA -0.491 3.849 4.340 -0.000 0.000 0.208 21 L C 2.051 178.908 176.870 -0.023 0.000 1.077 21 L CA 3.510 58.343 54.840 -0.012 0.000 0.747 21 L CB -0.753 41.302 42.059 -0.007 0.000 0.896 21 L HN 0.165 8.390 8.230 -0.008 0.000 0.432 22 Q N -0.541 119.246 119.800 -0.021 0.000 2.016 22 Q HA -0.353 3.987 4.340 -0.000 0.000 0.200 22 Q C 2.346 178.328 176.000 -0.029 0.000 0.978 22 Q CA 3.585 59.373 55.803 -0.026 0.000 0.833 22 Q CB -0.057 28.669 28.738 -0.021 0.000 0.895 22 Q HN 0.252 8.405 8.270 -0.017 0.107 0.427 23 K N -1.701 118.686 120.400 -0.023 0.000 2.209 23 K HA -0.237 4.083 4.320 -0.000 0.000 0.204 23 K C 2.728 179.311 176.600 -0.029 0.000 1.048 23 K CA 2.310 58.583 56.287 -0.023 0.000 0.940 23 K CB -0.559 31.932 32.500 -0.015 0.000 0.729 23 K HN -0.202 8.037 8.250 -0.019 0.000 0.451 24 T N 2.889 117.424 114.554 -0.031 0.000 2.896 24 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 24 T C 1.502 176.161 174.700 -0.067 0.000 1.050 24 T CA 4.630 66.706 62.100 -0.039 0.000 1.140 24 T CB -0.461 68.391 68.868 -0.027 0.000 0.877 24 T HN -0.115 8.097 8.240 -0.026 0.012 0.457 25 K N 1.932 122.289 120.400 -0.072 0.000 2.009 25 K HA -0.491 3.829 4.320 -0.000 0.000 0.210 25 K C 1.721 178.261 176.600 -0.100 0.000 1.049 25 K CA 3.797 60.024 56.287 -0.100 0.000 0.929 25 K CB -0.196 32.255 32.500 -0.082 0.000 0.714 25 K HN -0.077 8.140 8.250 -0.056 0.000 0.440 26 Q N -1.534 118.224 119.800 -0.071 0.000 2.096 26 Q HA -0.347 3.993 4.340 -0.000 0.000 0.204 26 Q C 2.730 178.689 176.000 -0.069 0.000 0.982 26 Q CA 3.027 58.793 55.803 -0.062 0.000 0.850 26 Q CB -0.085 28.627 28.738 -0.043 0.000 0.901 26 Q HN -0.221 8.014 8.270 -0.058 0.000 0.422 27 L N 0.114 121.297 121.223 -0.066 0.000 1.989 27 L HA -0.312 4.028 4.340 -0.000 0.000 0.211 27 L C 1.466 178.278 176.870 -0.096 0.000 1.071 27 L CA 3.067 57.865 54.840 -0.070 0.000 0.749 27 L CB -0.391 41.635 42.059 -0.055 0.000 0.890 27 L HN -0.448 7.747 8.230 -0.058 0.000 0.431 28 L N -2.364 118.785 121.223 -0.123 0.000 2.012 28 L HA -0.557 3.783 4.340 -0.000 0.000 0.210 28 L C 2.233 178.990 176.870 -0.189 0.000 1.073 28 L CA 3.540 58.272 54.840 -0.180 0.000 0.748 28 L CB -0.734 41.165 42.059 -0.266 0.000 0.891 28 L HN -0.236 7.924 8.230 -0.116 0.000 0.431 29 E N -1.463 118.635 120.200 -0.169 0.000 2.118 29 E HA -0.427 3.923 4.350 -0.000 0.000 0.195 29 E C 2.543 179.089 176.600 -0.090 0.000 0.992 29 E CA 3.293 59.614 56.400 -0.132 0.000 0.804 29 E CB -0.419 29.217 29.700 -0.106 0.000 0.741 29 E HN 0.196 8.459 8.360 -0.162 0.000 0.458 30 K N -0.047 120.303 120.400 -0.084 0.000 2.025 30 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 30 K C 2.194 178.744 176.600 -0.084 0.000 1.049 30 K CA 2.141 58.385 56.287 -0.072 0.000 0.933 30 K CB -0.497 31.962 32.500 -0.068 0.000 0.714 30 K HN -0.568 7.629 8.250 -0.089 0.000 0.438 31 I N -0.074 120.439 120.570 -0.094 0.000 2.194 31 I HA -0.550 3.620 4.170 -0.000 0.000 0.246 31 I C 2.047 178.120 176.117 -0.072 0.000 1.093 31 I CA 4.310 65.555 61.300 -0.092 0.000 1.355 31 I CB 0.011 37.966 38.000 -0.075 0.000 1.046 31 I HN -0.223 7.929 8.210 -0.098 0.000 0.413 32 I N -1.144 119.398 120.570 -0.046 0.000 2.202 32 I HA -0.637 3.533 4.170 -0.000 0.000 0.242 32 I C 1.717 177.828 176.117 -0.011 0.000 1.091 32 I CA 4.469 65.777 61.300 0.013 0.000 1.368 32 I CB -0.255 37.764 38.000 0.032 0.000 1.058 32 I HN -0.001 8.166 8.210 -0.072 0.000 0.410 33 E N -0.117 120.067 120.200 -0.027 0.000 2.110 33 E HA -0.326 4.024 4.350 -0.000 0.000 0.193 33 E C 2.048 178.612 176.600 -0.061 0.000 0.988 33 E CA 2.959 59.352 56.400 -0.012 0.000 0.804 33 E CB -0.087 29.605 29.700 -0.013 0.000 0.745 33 E HN -0.590 7.748 8.360 -0.038 0.000 0.458 34 E N -2.904 117.224 120.200 -0.120 0.000 2.107 34 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 34 E C 1.377 177.721 176.600 -0.427 0.000 0.982 34 E CA 2.279 58.568 56.400 -0.185 0.000 0.809 34 E CB 0.394 30.001 29.700 -0.156 0.000 0.756 34 E HN -0.270 8.029 8.360 -0.101 0.000 0.459 35 N N -4.622 113.837 118.700 -0.402 0.000 2.236 35 N HA 0.089 4.829 4.740 -0.000 0.000 0.196 35 N C -0.260 174.950 175.510 -0.499 0.000 1.114 35 N CA 0.057 52.797 53.050 -0.515 0.000 0.859 35 N CB 1.092 39.445 38.487 -0.223 0.000 0.982 35 N HN -0.234 8.005 8.380 -0.237 0.000 0.493 36 H N -4.452 114.629 119.070 0.018 0.000 2.692 36 H HA -0.347 4.209 4.556 -0.000 0.000 0.316 36 H C -0.736 174.619 175.328 0.045 0.000 1.176 36 H CA 0.451 56.516 56.048 0.028 0.000 1.142 36 H CB -3.605 26.166 29.762 0.014 0.000 1.475 36 H HN 0.112 8.181 8.280 -0.270 0.049 0.423 37 T N 1.181 115.800 114.554 0.109 0.000 2.870 37 T HA -0.033 4.317 4.350 -0.000 0.000 0.300 37 T C -0.309 174.478 174.700 0.145 0.000 0.989 37 T CA 1.121 63.297 62.100 0.127 0.000 1.139 37 T CB 0.433 69.412 68.868 0.185 0.000 0.920 37 T HN -0.478 7.806 8.240 0.074 0.000 0.537 38 K N 4.785 125.220 120.400 0.059 0.000 2.206 38 K HA 0.492 4.812 4.320 -0.000 0.000 0.264 38 K C 0.044 176.542 176.600 -0.169 0.000 0.967 38 K CA -3.900 52.386 56.287 -0.000 0.000 0.844 38 K CB 0.112 32.603 32.500 -0.014 0.000 1.099 38 K HN 0.124 8.393 8.250 0.031 0.000 0.441 39 P HA -0.254 4.166 4.420 -0.000 0.000 0.216 39 P C 1.212 178.243 177.300 -0.450 0.000 1.150 39 P CA 2.431 65.032 63.100 -0.831 0.000 0.843 39 P CB 0.005 31.102 31.700 -1.005 0.000 0.787 40 E N -1.956 118.103 120.200 -0.235 0.000 2.265 40 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 40 E C 0.812 177.335 176.600 -0.128 0.000 0.996 40 E CA 2.319 58.631 56.400 -0.146 0.000 0.832 40 E CB -1.353 28.294 29.700 -0.088 0.000 0.756 40 E HN 0.508 8.742 8.360 -0.192 0.011 0.491 41 D N -1.059 119.261 120.400 -0.132 0.000 2.339 41 D HA 0.136 4.776 4.640 -0.000 0.000 0.217 41 D C -1.261 174.979 176.300 -0.101 0.000 1.050 41 D CA 0.413 54.359 54.000 -0.090 0.000 0.856 41 D CB 0.849 41.617 40.800 -0.054 0.000 0.922 41 D HN -0.143 7.967 8.370 -0.159 0.164 0.518 42 V N 1.199 121.009 119.914 -0.174 0.000 2.432 42 V HA 0.046 4.166 4.120 -0.000 0.000 0.271 42 V C 0.876 176.912 176.094 -0.097 0.000 1.046 42 V CA 0.879 63.090 62.300 -0.148 0.000 0.945 42 V CB 0.250 31.893 31.823 -0.300 0.000 0.992 42 V HN -0.370 7.511 8.190 -0.237 0.166 0.471 43 V N 8.710 128.597 119.914 -0.045 0.000 2.261 43 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 43 V C -0.066 176.020 176.094 -0.014 0.000 1.047 43 V CA 2.640 64.924 62.300 -0.026 0.000 1.015 43 V CB 0.326 32.144 31.823 -0.008 0.000 0.642 43 V HN 0.857 9.028 8.190 -0.031 0.000 0.446 44 Q N -8.296 111.507 119.800 0.005 0.000 2.973 44 Q HA 0.280 4.620 4.340 -0.000 0.000 0.313 44 Q C -2.641 173.394 176.000 0.057 0.000 0.860 44 Q CA -0.517 55.302 55.803 0.027 0.000 0.780 44 Q CB 2.722 31.472 28.738 0.021 0.000 1.485 44 Q HN -0.785 7.491 8.270 0.010 0.000 0.453 45 M N -0.628 119.014 119.600 0.069 0.000 2.421 45 M HA 0.705 5.185 4.480 -0.000 0.000 0.287 45 M C -2.674 173.661 176.300 0.059 0.000 1.183 45 M CA -0.103 55.247 55.300 0.084 0.000 0.916 45 M CB 4.434 37.118 32.600 0.140 0.000 1.701 45 M HN -0.151 8.174 8.290 0.058 0.000 0.470 46 L N 1.772 123.027 121.223 0.052 0.000 2.362 46 L HA 0.842 5.182 4.340 -0.000 0.000 0.271 46 L C -1.743 175.153 176.870 0.044 0.000 1.002 46 L CA -1.178 53.686 54.840 0.041 0.000 0.818 46 L CB 2.762 44.843 42.059 0.036 0.000 1.298 46 L HN 0.587 8.850 8.230 0.056 0.000 0.420 47 L N 2.305 123.555 121.223 0.045 0.000 2.356 47 L HA 0.618 4.958 4.340 -0.000 0.000 0.277 47 L C -1.787 175.115 176.870 0.053 0.000 0.996 47 L CA -0.947 53.921 54.840 0.047 0.000 0.822 47 L CB 2.812 44.902 42.059 0.052 0.000 1.256 47 L HN 0.286 8.543 8.230 0.044 0.000 0.413 48 S N 2.732 118.459 115.700 0.044 0.000 2.593 48 S HA 0.807 5.277 4.470 -0.000 0.000 0.297 48 S C -1.717 172.901 174.600 0.030 0.000 1.112 48 S CA -2.263 55.963 58.200 0.042 0.000 1.043 48 S CB 2.395 65.615 63.200 0.033 0.000 1.054 48 S HN 0.691 9.025 8.310 0.039 0.000 0.516 49 A N -0.310 122.522 122.820 0.019 0.000 2.393 49 A HA 0.772 5.092 4.320 -0.000 0.000 0.306 49 A C -0.764 176.800 177.584 -0.033 0.000 1.050 49 A CA -1.401 50.629 52.037 -0.011 0.000 0.724 49 A CB 2.577 21.558 19.000 -0.031 0.000 1.248 49 A HN -0.085 8.082 8.150 0.028 0.000 0.424 50 T N -0.266 114.263 114.554 -0.042 0.000 2.855 50 T HA 0.060 4.410 4.350 -0.000 0.000 0.322 50 T C -0.629 174.011 174.700 -0.101 0.000 1.088 50 T CA -0.844 61.224 62.100 -0.053 0.000 1.104 50 T CB -1.249 67.593 68.868 -0.044 0.000 0.996 50 T HN 0.293 8.513 8.240 -0.033 0.000 0.549 51 P HA -0.164 4.256 4.420 -0.000 0.000 0.226 51 P C -1.265 175.900 177.300 -0.226 0.000 1.146 51 P CA 2.269 65.301 63.100 -0.113 0.000 0.773 51 P CB -0.158 31.524 31.700 -0.030 0.000 0.772 52 D N -6.104 114.171 120.400 -0.210 0.000 2.354 52 D HA -0.122 4.518 4.640 -0.000 0.000 0.209 52 D C -0.471 175.632 176.300 -0.328 0.000 1.015 52 D CA -0.152 53.730 54.000 -0.197 0.000 0.867 52 D CB -0.544 40.211 40.800 -0.075 0.000 0.933 52 D HN 0.022 8.221 8.370 -0.148 0.083 0.520 53 L N 0.328 121.319 121.223 -0.386 0.000 2.275 53 L HA 0.061 4.401 4.340 -0.000 0.000 0.288 53 L C -0.199 176.400 176.870 -0.452 0.000 1.046 53 L CA -0.182 54.475 54.840 -0.304 0.000 0.805 53 L CB 0.586 42.547 42.059 -0.163 0.000 1.193 53 L HN -0.436 7.549 8.230 -0.342 0.040 0.426 54 H N 4.365 123.385 119.070 -0.084 0.000 3.650 54 H HA 0.110 4.666 4.556 -0.000 0.000 0.260 54 H C 0.426 175.668 175.328 -0.145 0.000 1.194 54 H CA 0.317 56.291 56.048 -0.123 0.000 1.135 54 H CB 1.475 31.182 29.762 -0.092 0.000 1.612 54 H HN 0.441 9.230 8.280 -0.052 -0.540 0.703 55 A N 1.841 124.651 122.820 -0.017 0.000 2.016 55 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 55 A C -1.007 176.531 177.584 -0.076 0.000 1.162 55 A CA 1.908 53.924 52.037 -0.035 0.000 0.662 55 A CB 0.991 19.979 19.000 -0.020 0.000 0.812 55 A HN -0.353 7.969 8.150 -0.033 -0.192 0.450 56 V N -3.849 115.995 119.914 -0.117 0.000 3.225 56 V HA 0.329 4.449 4.120 -0.000 0.000 0.293 56 V C -1.581 174.422 176.094 -0.152 0.000 1.405 56 V CA -1.647 60.590 62.300 -0.104 0.000 1.038 56 V CB 3.047 34.861 31.823 -0.014 0.000 1.123 56 V HN -0.572 7.542 8.190 -0.127 0.000 0.447 57 F N 4.658 124.615 119.950 0.011 0.000 2.484 57 F HA 0.359 4.886 4.527 -0.000 0.000 0.360 57 F C -0.201 175.598 175.800 -0.001 0.000 1.101 57 F CA -1.822 56.182 58.000 0.007 0.000 1.251 57 F CB 0.231 39.237 39.000 0.010 0.000 1.132 57 F HN 0.108 8.496 8.300 0.147 0.000 0.570 58 P HA -0.161 4.259 4.420 -0.000 0.000 0.226 58 P C 0.012 177.360 177.300 0.081 0.000 1.153 58 P CA 1.377 64.532 63.100 0.092 0.000 0.777 58 P CB -0.193 31.542 31.700 0.059 0.000 0.794 59 A N -0.908 121.976 122.820 0.107 0.000 2.076 59 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 59 A C 1.875 179.483 177.584 0.040 0.000 1.160 59 A CA 2.661 54.730 52.037 0.053 0.000 0.653 59 A CB -0.938 18.069 19.000 0.012 0.000 0.801 59 A HN -0.145 8.071 8.150 0.168 0.034 0.455 60 K N -1.307 119.130 120.400 0.063 0.000 2.365 60 K HA -0.214 4.106 4.320 -0.000 0.000 0.199 60 K C 1.739 178.345 176.600 0.010 0.000 1.045 60 K CA 2.045 58.357 56.287 0.042 0.000 0.962 60 K CB -0.119 32.424 32.500 0.070 0.000 0.759 60 K HN -0.628 7.628 8.250 0.104 0.056 0.469 61 A N -1.077 121.740 122.820 -0.005 0.000 2.066 61 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 61 A C 2.217 179.754 177.584 -0.078 0.000 1.157 61 A CA 2.504 54.516 52.037 -0.042 0.000 0.670 61 A CB -0.518 18.450 19.000 -0.053 0.000 0.804 61 A HN -0.250 7.872 8.150 0.009 0.033 0.453 62 V N -0.669 119.208 119.914 -0.061 0.000 2.427 62 V HA -0.395 3.725 4.120 -0.000 0.000 0.248 62 V C 2.281 178.352 176.094 -0.039 0.000 1.051 62 V CA 3.896 66.148 62.300 -0.079 0.000 1.048 62 V CB -0.748 31.092 31.823 0.029 0.000 0.666 62 V HN -0.283 7.743 8.190 -0.027 0.148 0.456 63 R N -2.541 117.952 120.500 -0.013 0.000 2.285 63 R HA -0.216 4.124 4.340 -0.000 0.000 0.213 63 R C 1.257 177.541 176.300 -0.028 0.000 1.068 63 R CA 2.099 58.193 56.100 -0.010 0.000 1.004 63 R CB -0.504 29.790 30.300 -0.010 0.000 0.873 63 R HN -0.501 7.764 8.270 -0.009 0.000 0.467 64 E N -2.786 117.382 120.200 -0.053 0.000 2.481 64 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 64 E C 0.011 176.560 176.600 -0.084 0.000 1.047 64 E CA 0.420 56.785 56.400 -0.059 0.000 0.867 64 E CB 0.366 30.029 29.700 -0.062 0.000 0.858 64 E HN -0.542 7.605 8.360 -0.064 0.174 0.513 65 L N -0.074 121.072 121.223 -0.129 0.000 2.289 65 L HA 0.212 4.552 4.340 -0.000 0.000 0.285 65 L C -0.181 176.685 176.870 -0.007 0.000 1.049 65 L CA -1.232 53.492 54.840 -0.193 0.000 0.804 65 L CB 0.963 42.655 42.059 -0.611 0.000 1.195 65 L HN -0.314 7.666 8.230 -0.115 0.181 0.428 66 S N 5.040 120.760 115.700 0.033 0.000 2.714 66 S HA -0.310 4.160 4.470 -0.000 0.000 0.318 66 S C 0.371 175.116 174.600 0.241 0.000 1.219 66 S CA 2.175 60.439 58.200 0.106 0.000 1.175 66 S CB -0.619 62.629 63.200 0.079 0.000 0.961 66 S HN 0.836 9.133 8.310 -0.021 0.000 0.518 67 G N 2.917 111.828 108.800 0.185 0.000 2.175 67 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 67 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 67 G C 0.356 175.354 174.900 0.163 0.000 0.982 67 G CA -0.014 45.183 45.100 0.163 0.000 0.641 67 G HN -0.035 8.398 8.290 0.118 -0.072 0.527 68 W N 0.447 121.712 121.300 -0.058 0.000 3.353 68 W HA 0.133 4.793 4.660 -0.000 0.000 0.304 68 W C 0.506 176.948 176.519 -0.128 0.000 1.273 68 W CA -0.277 57.034 57.345 -0.056 0.000 1.773 68 W CB -0.304 29.135 29.460 -0.036 0.000 1.095 68 W HN -0.549 7.834 8.180 0.413 0.045 0.676 69 Q N -0.136 119.601 119.800 -0.105 0.000 2.515 69 Q HA -0.325 4.015 4.340 -0.000 0.000 0.215 69 Q C -0.221 175.462 176.000 -0.528 0.000 0.983 69 Q CA 2.308 57.913 55.803 -0.330 0.000 0.905 69 Q CB -1.722 26.734 28.738 -0.470 0.000 0.961 69 Q HN 0.451 8.616 8.270 -0.076 0.059 0.503 70 Y N -3.457 116.850 120.300 0.012 0.000 2.467 70 Y HA 0.101 4.651 4.550 -0.000 0.000 0.250 70 Y C -0.359 175.521 175.900 -0.034 0.000 1.155 70 Y CA -0.939 57.150 58.100 -0.019 0.000 1.249 70 Y CB 0.720 39.154 38.460 -0.044 0.000 1.146 70 Y HN -0.495 7.589 8.280 -0.215 0.067 0.524 71 V N 3.860 123.810 119.914 0.060 0.000 2.470 71 V HA 0.138 4.258 4.120 -0.000 0.000 0.276 71 V C -1.583 174.549 176.094 0.065 0.000 1.040 71 V CA -1.828 60.486 62.300 0.023 0.000 1.008 71 V CB -0.331 31.496 31.823 0.007 0.000 0.990 71 V HN -0.218 7.841 8.190 0.041 0.155 0.477 72 P HA 0.207 4.627 4.420 -0.000 0.000 0.282 72 P C -1.714 175.613 177.300 0.045 0.000 1.274 72 P CA -0.216 62.908 63.100 0.040 0.000 0.770 72 P CB -0.058 31.657 31.700 0.026 0.000 0.867 73 V N -3.551 116.386 119.914 0.039 0.000 2.823 73 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 73 V C -1.253 174.839 176.094 -0.004 0.000 1.072 73 V CA -2.440 59.882 62.300 0.037 0.000 0.937 73 V CB 2.524 34.383 31.823 0.059 0.000 1.013 73 V HN 0.057 8.263 8.190 0.026 0.000 0.430 74 T N 3.386 117.936 114.554 -0.007 0.000 2.864 74 T HA 0.458 4.808 4.350 -0.000 0.000 0.299 74 T C -1.891 172.800 174.700 -0.015 0.000 1.166 74 T CA -0.660 61.415 62.100 -0.041 0.000 1.007 74 T CB 2.578 71.424 68.868 -0.037 0.000 1.219 74 T HN 0.224 8.472 8.240 0.013 0.000 0.506 75 C N 2.553 121.838 119.300 -0.024 0.000 2.407 75 C HA 0.868 5.328 4.460 -0.000 0.000 0.366 75 C C -0.976 174.052 174.990 0.063 0.000 1.213 75 C CA -1.740 57.310 59.018 0.054 0.000 2.011 75 C CB 1.927 29.762 27.740 0.158 0.000 2.306 75 C HN 0.308 8.482 8.230 -0.093 0.000 0.527 76 M N -2.687 116.964 119.600 0.084 0.000 2.682 76 M HA 0.363 4.843 4.480 -0.000 0.000 0.272 76 M C -2.710 173.631 176.300 0.069 0.000 1.232 76 M CA -0.697 54.644 55.300 0.069 0.000 0.849 76 M CB 2.354 34.981 32.600 0.044 0.000 1.695 76 M HN 0.580 8.925 8.290 0.091 0.000 0.481 77 Q N -0.502 119.332 119.800 0.056 0.000 2.257 77 Q HA 0.126 4.466 4.340 -0.000 0.000 0.255 77 Q C -0.929 175.086 176.000 0.025 0.000 0.920 77 Q CA -0.700 55.125 55.803 0.038 0.000 0.927 77 Q CB 1.660 30.420 28.738 0.037 0.000 1.229 77 Q HN 0.084 8.386 8.270 0.054 0.000 0.433 78 E N 6.080 126.289 120.200 0.014 0.000 2.390 78 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 78 E C -0.654 175.949 176.600 0.005 0.000 1.076 78 E CA -0.404 56.002 56.400 0.009 0.000 0.905 78 E CB 1.252 30.955 29.700 0.004 0.000 0.984 78 E HN -0.048 8.317 8.360 0.008 0.000 0.427 79 M N 1.074 120.677 119.600 0.005 0.000 2.243 79 M HA 0.052 4.532 4.480 -0.000 0.000 0.341 79 M C -0.869 175.430 176.300 -0.001 0.000 1.130 79 M CA -0.436 54.866 55.300 0.004 0.000 1.162 79 M CB 1.233 33.836 32.600 0.004 0.000 1.497 79 M HN -0.368 7.926 8.290 0.006 0.000 0.456 80 D N 2.116 122.516 120.400 -0.000 0.000 2.411 80 D HA 0.078 4.718 4.640 -0.000 0.000 0.225 80 D C -0.683 175.615 176.300 -0.003 0.000 1.156 80 D CA -0.296 53.702 54.000 -0.003 0.000 0.874 80 D CB -0.155 40.645 40.800 -0.000 0.000 1.034 80 D HN 0.031 8.403 8.370 0.003 0.000 0.502 81 V N 5.359 125.269 119.914 -0.006 0.000 2.472 81 V HA 0.159 4.279 4.120 -0.000 0.000 0.290 81 V C 0.447 176.536 176.094 -0.008 0.000 1.037 81 V CA -0.646 61.649 62.300 -0.007 0.000 0.908 81 V CB 2.481 34.298 31.823 -0.009 0.000 0.985 81 V HN 0.053 8.238 8.190 -0.008 0.000 0.454 82 T N 7.036 121.585 114.554 -0.007 0.000 2.853 82 T HA 0.005 4.355 4.350 -0.000 0.000 0.298 82 T C 0.953 175.647 174.700 -0.010 0.000 0.978 82 T CA 1.805 63.901 62.100 -0.007 0.000 1.152 82 T CB 0.002 68.866 68.868 -0.006 0.000 0.914 82 T HN 0.468 8.704 8.240 -0.007 0.000 0.539 83 G N 5.335 114.129 108.800 -0.010 0.000 2.179 83 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 83 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 83 G C -0.203 174.687 174.900 -0.016 0.000 0.977 83 G CA -0.455 44.638 45.100 -0.013 0.000 0.641 83 G HN 0.261 8.545 8.290 -0.009 0.000 0.533 84 G N -0.381 108.410 108.800 -0.015 0.000 2.562 84 G HA2 0.011 3.971 3.960 -0.000 0.000 0.275 84 G HA3 0.011 3.971 3.960 -0.000 0.000 0.275 84 G C -0.965 173.925 174.900 -0.017 0.000 1.196 84 G CA -0.739 44.350 45.100 -0.018 0.000 0.908 84 G HN -0.558 7.665 8.290 -0.013 0.059 0.524 85 L N -0.248 120.963 121.223 -0.019 0.000 2.410 85 L HA -0.004 4.336 4.340 -0.000 0.000 0.273 85 L C -0.111 176.750 176.870 -0.015 0.000 1.144 85 L CA 0.102 54.932 54.840 -0.016 0.000 0.863 85 L CB 0.840 42.889 42.059 -0.016 0.000 1.140 85 L HN 0.139 8.357 8.230 -0.020 0.000 0.463 86 K N 3.321 123.712 120.400 -0.015 0.000 2.098 86 K HA 0.069 4.389 4.320 -0.000 0.000 0.257 86 K C -0.062 176.526 176.600 -0.019 0.000 0.999 86 K CA -1.491 54.785 56.287 -0.018 0.000 0.924 86 K CB 0.357 32.847 32.500 -0.016 0.000 1.028 86 K HN 0.100 8.342 8.250 -0.013 0.000 0.466 87 K N -4.244 116.138 120.400 -0.029 0.000 3.035 87 K HA -0.480 3.840 4.320 -0.000 0.000 0.262 87 K C -0.824 175.763 176.600 -0.022 0.000 1.024 87 K CA 0.759 57.027 56.287 -0.032 0.000 0.748 87 K CB -2.108 30.377 32.500 -0.025 0.000 1.247 87 K HN 0.109 8.705 8.250 -0.037 -0.368 0.482 88 C N -2.107 117.182 119.300 -0.018 0.000 2.350 88 C HA 0.632 5.092 4.460 -0.000 0.000 0.348 88 C C -1.141 173.849 174.990 -0.001 0.000 1.260 88 C CA -1.217 57.799 59.018 -0.003 0.000 1.966 88 C CB 1.249 28.990 27.740 0.001 0.000 2.380 88 C HN -0.356 7.843 8.230 -0.024 0.017 0.535 89 I N 7.830 128.405 120.570 0.010 0.000 2.382 89 I HA 0.547 4.717 4.170 -0.000 0.000 0.286 89 I C -1.935 174.199 176.117 0.028 0.000 1.002 89 I CA -0.669 60.639 61.300 0.013 0.000 1.135 89 I CB 1.705 39.709 38.000 0.007 0.000 1.288 89 I HN 0.970 9.190 8.210 0.016 0.000 0.448 90 R N 5.804 126.324 120.500 0.034 0.000 2.711 90 R HA 0.830 5.170 4.340 -0.000 0.000 0.284 90 R C -2.317 174.006 176.300 0.039 0.000 0.968 90 R CA -1.673 54.455 56.100 0.047 0.000 0.924 90 R CB 3.382 33.715 30.300 0.055 0.000 1.162 90 R HN 0.345 8.632 8.270 0.029 0.000 0.465 91 V N 2.072 122.008 119.914 0.037 0.000 2.823 91 V HA 0.821 4.941 4.120 -0.000 0.000 0.312 91 V C -2.422 173.696 176.094 0.041 0.000 1.072 91 V CA -2.798 59.523 62.300 0.034 0.000 0.937 91 V CB 3.915 35.749 31.823 0.019 0.000 1.013 91 V HN 0.491 8.608 8.190 0.042 0.098 0.430 92 M N 8.379 128.007 119.600 0.046 0.000 2.053 92 M HA 0.547 5.027 4.480 -0.000 0.000 0.297 92 M C -2.445 173.891 176.300 0.060 0.000 0.921 92 M CA -0.922 54.408 55.300 0.050 0.000 0.918 92 M CB 3.025 35.650 32.600 0.042 0.000 1.499 92 M HN 0.273 8.591 8.290 0.047 0.000 0.422 93 M N 7.825 127.468 119.600 0.071 0.000 2.180 93 M HA 0.573 5.053 4.480 -0.000 0.000 0.350 93 M C -1.979 174.363 176.300 0.070 0.000 1.125 93 M CA -1.151 54.202 55.300 0.087 0.000 1.031 93 M CB 3.208 35.875 32.600 0.112 0.000 1.623 93 M HN 0.666 8.998 8.290 0.071 0.000 0.451 94 T N 8.615 123.203 114.554 0.056 0.000 2.749 94 T HA 0.654 5.004 4.350 -0.000 0.000 0.287 94 T C -1.472 173.243 174.700 0.024 0.000 0.970 94 T CA -0.259 61.863 62.100 0.038 0.000 0.980 94 T CB -0.017 68.868 68.868 0.027 0.000 0.924 94 T HN 0.403 8.678 8.240 0.057 0.000 0.456 95 V N 0.456 120.382 119.914 0.020 0.000 3.040 95 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 95 V C -2.147 173.949 176.094 0.002 0.000 1.115 95 V CA -3.017 59.287 62.300 0.005 0.000 0.998 95 V CB 3.368 35.199 31.823 0.013 0.000 1.042 95 V HN 0.902 9.108 8.190 0.026 0.000 0.433 96 Q N 2.653 122.448 119.800 -0.008 0.000 2.279 96 Q HA 0.358 4.698 4.340 -0.000 0.000 0.256 96 Q C -1.067 174.934 176.000 0.003 0.000 0.937 96 Q CA -0.038 55.763 55.803 -0.005 0.000 0.933 96 Q CB 1.357 30.087 28.738 -0.014 0.000 1.189 96 Q HN 0.276 8.535 8.270 -0.019 0.000 0.417 97 T N 6.406 120.965 114.554 0.008 0.000 2.893 97 T HA 0.231 4.581 4.350 -0.000 0.000 0.337 97 T C -2.645 172.063 174.700 0.014 0.000 1.587 97 T CA -0.549 61.559 62.100 0.014 0.000 1.066 97 T CB 1.856 70.735 68.868 0.017 0.000 1.414 97 T HN 0.278 8.522 8.240 0.007 0.000 0.488 98 D N 1.383 121.793 120.400 0.016 0.000 2.538 98 D HA 0.091 4.731 4.640 -0.000 0.000 0.231 98 D C -0.191 176.120 176.300 0.018 0.000 1.229 98 D CA -0.679 53.330 54.000 0.015 0.000 0.828 98 D CB -0.484 40.323 40.800 0.011 0.000 1.035 98 D HN -0.083 8.299 8.370 0.019 0.000 0.495 99 V N 3.547 123.474 119.914 0.022 0.000 2.521 99 V HA 0.131 4.251 4.120 -0.000 0.000 0.286 99 V C -1.411 174.694 176.094 0.017 0.000 1.034 99 V CA -1.767 60.547 62.300 0.023 0.000 1.045 99 V CB -0.516 31.323 31.823 0.025 0.000 0.974 99 V HN -0.601 7.541 8.190 0.022 0.061 0.480 100 P HA -0.017 4.403 4.420 -0.000 0.000 0.268 100 P C 0.471 177.784 177.300 0.022 0.000 1.208 100 P CA -0.315 62.797 63.100 0.019 0.000 0.777 100 P CB 0.916 32.627 31.700 0.019 0.000 0.875 101 Q N 2.180 121.999 119.800 0.031 0.000 2.096 101 Q HA -0.386 3.954 4.340 -0.000 0.000 0.208 101 Q C 1.665 177.701 176.000 0.059 0.000 0.993 101 Q CA 4.106 59.939 55.803 0.049 0.000 0.862 101 Q CB -0.241 28.528 28.738 0.051 0.000 0.915 101 Q HN 0.557 8.844 8.270 0.029 0.000 0.416 102 D N -4.119 116.310 120.400 0.048 0.000 2.378 102 D HA -0.119 4.521 4.640 -0.000 0.000 0.227 102 D C 0.571 176.889 176.300 0.031 0.000 1.012 102 D CA 1.603 55.633 54.000 0.051 0.000 0.905 102 D CB -1.172 39.653 40.800 0.041 0.000 0.895 102 D HN 0.246 8.639 8.370 0.039 0.000 0.532 103 Q N -2.811 116.995 119.800 0.010 0.000 2.189 103 Q HA 0.115 4.455 4.340 -0.000 0.000 0.223 103 Q C -0.495 175.468 176.000 -0.062 0.000 0.828 103 Q CA -0.476 55.321 55.803 -0.011 0.000 0.967 103 Q CB 2.034 30.775 28.738 0.005 0.000 1.139 103 Q HN -0.473 7.610 8.270 0.013 0.195 0.497 104 I N -0.171 120.338 120.570 -0.101 0.000 2.815 104 I HA -0.251 3.919 4.170 -0.000 0.000 0.291 104 I C -0.057 175.813 176.117 -0.411 0.000 1.209 104 I CA 0.113 61.269 61.300 -0.238 0.000 1.431 104 I CB -0.223 37.624 38.000 -0.255 0.000 1.351 104 I HN -0.902 7.278 8.210 -0.050 0.000 0.585 105 R N 7.498 127.761 120.500 -0.394 0.000 2.239 105 R HA 0.147 4.487 4.340 -0.000 0.000 0.332 105 R C -1.435 174.618 176.300 -0.411 0.000 0.988 105 R CA -1.269 54.629 56.100 -0.337 0.000 0.859 105 R CB 0.651 30.828 30.300 -0.204 0.000 1.148 105 R HN -0.129 8.259 8.270 -0.322 -0.311 0.482 106 H N 1.801 120.801 119.070 -0.116 0.000 2.551 106 H HA 0.095 4.651 4.556 -0.000 0.000 0.358 106 H C -0.431 174.632 175.328 -0.442 0.000 1.151 106 H CA 0.136 56.035 56.048 -0.248 0.000 1.374 106 H CB 1.172 30.836 29.762 -0.164 0.000 1.473 106 H HN 0.058 8.161 8.280 -0.293 0.000 0.574 107 V N 3.036 122.625 119.914 -0.542 0.000 2.531 107 V HA 0.274 4.394 4.120 -0.000 0.000 0.301 107 V C -1.821 173.881 176.094 -0.654 0.000 1.034 107 V CA -0.411 61.608 62.300 -0.467 0.000 0.865 107 V CB 2.380 34.065 31.823 -0.230 0.000 0.995 107 V HN 0.183 8.060 8.190 -0.522 0.000 0.424 108 Y N 4.636 124.949 120.300 0.021 0.000 2.363 108 Y HA 0.558 5.108 4.550 -0.000 0.000 0.325 108 Y C -0.982 174.921 175.900 0.004 0.000 0.984 108 Y CA -1.412 56.696 58.100 0.013 0.000 1.248 108 Y CB 0.913 39.381 38.460 0.015 0.000 1.116 108 Y HN 0.064 8.292 8.280 -0.086 0.000 0.470 109 L N 2.430 123.721 121.223 0.114 0.000 2.304 109 L HA 0.472 4.812 4.340 -0.000 0.000 0.268 109 L C 0.278 177.182 176.870 0.057 0.000 1.010 109 L CA -0.904 53.972 54.840 0.060 0.000 0.813 109 L CB 3.024 45.094 42.059 0.018 0.000 1.315 109 L HN 0.644 8.945 8.230 0.118 0.000 0.445 110 E N -2.058 118.162 120.200 0.034 0.000 3.360 110 E HA -0.489 3.861 4.350 -0.000 0.000 0.397 110 E C 1.840 178.456 176.600 0.026 0.000 1.549 110 E CA 2.658 59.072 56.400 0.023 0.000 1.539 110 E CB -1.122 28.588 29.700 0.016 0.000 1.621 110 E HN 0.337 8.713 8.360 0.027 0.000 0.465 111 K N 0.630 121.042 120.400 0.020 0.000 2.432 111 K HA -0.094 4.226 4.320 -0.000 0.000 0.196 111 K C 2.024 178.634 176.600 0.016 0.000 1.038 111 K CA 1.519 57.814 56.287 0.013 0.000 0.986 111 K CB 0.093 32.596 32.500 0.004 0.000 0.782 111 K HN -0.007 8.253 8.250 0.017 0.000 0.485 112 A N -0.543 122.300 122.820 0.039 0.000 2.239 112 A HA 0.062 4.382 4.320 -0.000 0.000 0.209 112 A C 1.482 179.102 177.584 0.059 0.000 1.171 112 A CA 1.688 53.754 52.037 0.049 0.000 0.768 112 A CB -0.770 18.308 19.000 0.129 0.000 0.790 112 A HN -0.160 7.973 8.150 0.048 0.046 0.478 113 V N -5.588 114.364 119.914 0.064 0.000 2.867 113 V HA -0.303 3.817 4.120 -0.000 0.000 0.260 113 V C 1.113 177.214 176.094 0.012 0.000 1.099 113 V CA 2.939 65.281 62.300 0.071 0.000 1.122 113 V CB -1.377 30.478 31.823 0.053 0.000 0.708 113 V HN -0.376 7.793 8.190 0.052 0.052 0.490 114 V N 0.022 119.922 119.914 -0.023 0.000 2.867 114 V HA -0.256 3.864 4.120 -0.000 0.000 0.260 114 V C 0.911 176.939 176.094 -0.110 0.000 1.099 114 V CA 2.339 64.608 62.300 -0.052 0.000 1.122 114 V CB -0.135 31.663 31.823 -0.042 0.000 0.708 114 V HN -0.269 7.852 8.190 -0.012 0.061 0.490 115 L N 0.000 121.097 121.223 -0.209 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.596 54.840 -0.406 0.000 0.813 115 L CB 0.000 41.609 42.059 -0.750 0.000 0.961 115 L HN 0.000 8.051 8.230 -0.184 0.069 0.502