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 2djg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTPANcTYLD LLGTWVFQVG SSGSQRDVNc SVMGPQEKKV VVYLQKLDTA DATA SEQUENCE YDDLGNSGHF TIIYNQGFEI VLNDYKWFAF FKYKXXXXKV TTYcNETMTG DATA SEQUENCE WVHDVLGRNW AcFTGKKV 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.206 176.300 -0.156 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 T N -1.861 112.533 114.554 -0.268 0.000 2.788 2 T HA 0.513 4.863 4.350 -0.001 0.000 0.280 2 T C -1.762 172.723 174.700 -0.360 0.000 0.984 2 T CA -1.257 60.566 62.100 -0.463 0.000 0.972 2 T CB 1.075 69.537 68.868 -0.676 0.000 1.039 2 T HN 0.027 8.267 8.240 -0.000 0.000 0.530 3 P HA 0.195 4.615 4.420 -0.000 0.000 0.230 3 P C 0.338 177.547 177.300 -0.152 0.000 1.158 3 P CA 0.366 63.297 63.100 -0.283 0.000 0.769 3 P CB -0.355 31.170 31.700 -0.292 0.000 0.807 4 A N 0.878 123.619 122.820 -0.131 0.000 2.483 4 A HA 0.167 4.486 4.320 -0.001 0.000 0.238 4 A C 0.558 178.181 177.584 0.064 0.000 1.070 4 A CA 0.353 52.427 52.037 0.062 0.000 0.770 4 A CB -0.462 18.694 19.000 0.259 0.000 1.008 4 A HN 0.034 8.184 8.150 -0.000 0.000 0.497 5 N N 1.053 119.774 118.700 0.035 0.000 2.752 5 N HA 0.266 5.005 4.740 -0.001 0.000 0.260 5 N C -1.291 174.195 175.510 -0.040 0.000 1.562 5 N CA -0.283 52.767 53.050 0.000 0.000 0.788 5 N CB 0.180 38.656 38.487 -0.020 0.000 1.192 5 N HN 0.563 8.943 8.380 -0.000 0.000 0.503 6 c N 0.175 118.740 118.600 -0.057 0.000 2.362 6 c HA 0.777 5.346 4.570 -0.001 0.000 0.363 6 c C 1.082 175.099 174.090 -0.122 0.000 1.220 6 c CA -0.524 55.663 56.329 -0.236 0.000 2.379 6 c CB 0.861 42.876 42.510 -0.824 0.000 2.351 6 c HN 0.665 8.895 8.230 -0.000 0.000 0.582 7 T N -1.538 112.954 114.554 -0.103 0.000 2.949 7 T HA 0.311 4.661 4.350 -0.001 0.000 0.287 7 T C 0.497 175.289 174.700 0.153 0.000 1.034 7 T CA -0.380 61.746 62.100 0.044 0.000 1.018 7 T CB 0.644 69.541 68.868 0.049 0.000 1.135 7 T HN 0.676 8.916 8.240 -0.000 0.000 0.532 8 Y N 0.875 121.245 120.300 0.116 0.000 2.224 8 Y HA 0.010 4.560 4.550 -0.001 0.000 0.289 8 Y C 1.942 177.943 175.900 0.167 0.000 1.146 8 Y CA 1.420 59.636 58.100 0.193 0.000 1.182 8 Y CB -0.557 38.011 38.460 0.179 0.000 0.983 8 Y HN 0.606 8.886 8.280 -0.000 0.000 0.524 9 L N -0.148 121.186 121.223 0.185 0.000 2.046 9 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 9 L C 2.072 178.947 176.870 0.008 0.000 1.077 9 L CA 1.467 56.346 54.840 0.066 0.000 0.747 9 L CB -0.679 41.437 42.059 0.095 0.000 0.896 9 L HN 0.186 8.416 8.230 -0.000 0.000 0.432 10 D N 0.093 120.501 120.400 0.014 0.000 2.190 10 D HA -0.213 4.426 4.640 -0.001 0.000 0.200 10 D C 2.043 178.407 176.300 0.106 0.000 0.992 10 D CA 1.281 55.280 54.000 -0.002 0.000 0.854 10 D CB -0.037 40.700 40.800 -0.106 0.000 0.936 10 D HN 0.199 8.569 8.370 -0.000 0.000 0.462 11 L N 0.319 121.620 121.223 0.131 0.000 2.209 11 L HA 0.110 4.450 4.340 -0.001 0.000 0.207 11 L C 0.642 177.574 176.870 0.103 0.000 1.094 11 L CA 0.606 55.596 54.840 0.249 0.000 0.790 11 L CB -0.184 41.990 42.059 0.192 0.000 0.932 11 L HN -0.097 8.133 8.230 -0.000 0.000 0.447 12 L N 0.354 121.515 121.223 -0.103 0.000 2.485 12 L HA 0.444 4.783 4.340 -0.001 0.000 0.275 12 L C 0.865 177.689 176.870 -0.078 0.000 1.207 12 L CA 0.549 55.301 54.840 -0.147 0.000 0.855 12 L CB -0.298 41.677 42.059 -0.140 0.000 1.114 12 L HN 0.430 8.660 8.230 -0.000 0.000 0.485 13 G N 2.143 110.893 108.800 -0.083 0.000 2.265 13 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.246 13 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.246 13 G C -0.855 173.960 174.900 -0.142 0.000 1.299 13 G CA -0.717 44.317 45.100 -0.110 0.000 1.117 13 G HN 0.447 8.737 8.290 -0.000 0.000 0.485 14 T N 0.966 115.354 114.554 -0.277 0.000 2.758 14 T HA 0.567 4.916 4.350 -0.001 0.000 0.285 14 T C -1.015 173.299 174.700 -0.643 0.000 0.981 14 T CA 0.189 62.053 62.100 -0.394 0.000 0.965 14 T CB 0.822 69.540 68.868 -0.251 0.000 0.927 14 T HN 0.456 8.696 8.240 -0.000 0.000 0.448 15 W N 2.037 122.940 121.300 -0.662 0.000 2.606 15 W HA 0.634 5.294 4.660 -0.001 0.000 0.332 15 W C -0.764 175.225 176.519 -0.884 0.000 1.052 15 W CA -0.771 56.137 57.345 -0.727 0.000 1.223 15 W CB 1.357 30.238 29.460 -0.965 0.000 1.383 15 W HN 0.281 8.461 8.180 -0.000 0.000 0.524 16 V N 4.264 123.933 119.914 -0.409 0.000 2.409 16 V HA 0.404 4.524 4.120 -0.001 0.000 0.291 16 V C -0.876 175.141 176.094 -0.129 0.000 1.020 16 V CA -0.940 61.145 62.300 -0.359 0.000 0.848 16 V CB 0.672 32.377 31.823 -0.196 0.000 0.990 16 V HN 0.184 8.374 8.190 -0.000 0.000 0.430 17 F N 3.308 123.208 119.950 -0.082 0.000 2.411 17 F HA 0.553 5.080 4.527 -0.001 0.000 0.352 17 F C 0.451 176.304 175.800 0.088 0.000 1.123 17 F CA -1.217 56.799 58.000 0.026 0.000 1.044 17 F CB 1.500 40.299 39.000 -0.335 0.000 1.135 17 F HN 0.364 8.664 8.300 -0.000 0.000 0.461 18 Q N 3.066 123.080 119.800 0.356 0.000 2.278 18 Q HA 0.508 4.848 4.340 -0.001 0.000 0.257 18 Q C -0.731 175.436 176.000 0.279 0.000 0.928 18 Q CA -0.522 55.420 55.803 0.232 0.000 0.932 18 Q CB 2.695 31.520 28.738 0.145 0.000 1.221 18 Q HN 0.394 8.664 8.270 -0.000 0.000 0.434 19 V N 1.464 121.510 119.914 0.219 0.000 2.417 19 V HA 0.812 4.931 4.120 -0.001 0.000 0.291 19 V C 0.360 176.522 176.094 0.113 0.000 1.024 19 V CA -0.638 61.782 62.300 0.200 0.000 0.861 19 V CB 1.721 33.643 31.823 0.165 0.000 0.985 19 V HN 0.849 9.039 8.190 -0.000 0.000 0.436 20 G N 1.330 110.188 108.800 0.096 0.000 2.658 20 G HA2 0.554 4.513 3.960 -0.001 0.000 0.292 20 G HA3 0.554 4.513 3.960 -0.001 0.000 0.292 20 G C -0.183 174.752 174.900 0.059 0.000 1.320 20 G CA -0.334 44.801 45.100 0.060 0.000 0.933 20 G HN 0.904 9.194 8.290 -0.000 0.000 0.476 21 S N -1.340 114.390 115.700 0.050 0.000 3.748 21 S HA -0.196 4.273 4.470 -0.001 0.000 0.329 21 S C 0.836 175.483 174.600 0.078 0.000 1.104 21 S CA 0.821 59.056 58.200 0.058 0.000 0.954 21 S CB -1.820 61.415 63.200 0.059 0.000 0.910 21 S HN 1.849 10.159 8.310 -0.000 0.000 0.494 22 S N 0.746 116.485 115.700 0.066 0.000 2.617 22 S HA 0.521 4.991 4.470 -0.001 0.000 0.259 22 S C 1.588 176.238 174.600 0.083 0.000 1.301 22 S CA 0.991 59.233 58.200 0.070 0.000 0.984 22 S CB 1.018 64.243 63.200 0.043 0.000 0.954 22 S HN 2.123 10.433 8.310 -0.000 0.000 0.572 23 G N 0.908 109.766 108.800 0.098 0.000 2.187 23 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.261 23 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.261 23 G C 0.273 175.239 174.900 0.110 0.000 1.000 23 G CA 0.541 45.701 45.100 0.100 0.000 0.718 23 G HN 0.988 9.278 8.290 -0.000 0.000 0.519 24 S N -0.625 115.161 115.700 0.144 0.000 2.686 24 S HA 0.677 5.146 4.470 -0.001 0.000 0.270 24 S C 0.414 175.103 174.600 0.148 0.000 1.194 24 S CA -0.454 57.822 58.200 0.126 0.000 0.990 24 S CB 1.188 64.466 63.200 0.130 0.000 1.029 24 S HN 0.464 8.774 8.310 -0.000 0.000 0.560 25 Q N 0.288 120.091 119.800 0.005 0.000 2.576 25 Q HA 0.422 4.761 4.340 -0.001 0.000 0.249 25 Q C 1.290 176.919 176.000 -0.618 0.000 1.041 25 Q CA -0.749 54.964 55.803 -0.149 0.000 0.928 25 Q CB 0.269 28.931 28.738 -0.125 0.000 1.302 25 Q HN 0.666 8.936 8.270 -0.000 0.000 0.504 26 R N 0.230 120.122 120.500 -1.013 0.000 2.193 26 R HA -0.119 4.220 4.340 -0.001 0.000 0.229 26 R C -0.019 175.687 176.300 -0.990 0.000 1.110 26 R CA 1.829 56.852 56.100 -1.795 0.000 0.988 26 R CB -0.272 29.297 30.300 -1.217 0.000 0.871 26 R HN 0.611 8.881 8.270 -0.000 0.000 0.458 27 D N 0.885 120.978 120.400 -0.512 0.000 2.336 27 D HA -0.029 4.610 4.640 -0.001 0.000 0.229 27 D C 0.601 176.812 176.300 -0.149 0.000 1.061 27 D CA -0.228 53.609 54.000 -0.273 0.000 0.875 27 D CB -0.075 40.620 40.800 -0.176 0.000 0.904 27 D HN 0.074 8.444 8.370 -0.000 0.000 0.525 28 V N 1.019 120.847 119.914 -0.143 0.000 2.720 28 V HA -0.046 4.073 4.120 -0.001 0.000 0.307 28 V C 0.072 176.222 176.094 0.094 0.000 1.071 28 V CA 0.095 62.406 62.300 0.017 0.000 1.199 28 V CB 0.477 32.372 31.823 0.119 0.000 0.900 28 V HN 0.250 8.440 8.190 -0.000 0.000 0.494 29 N N 5.142 123.889 118.700 0.080 0.000 2.485 29 N HA 0.222 4.961 4.740 -0.001 0.000 0.243 29 N C 0.472 176.027 175.510 0.074 0.000 0.987 29 N CA -0.211 52.898 53.050 0.100 0.000 0.940 29 N CB 0.936 39.456 38.487 0.055 0.000 1.122 29 N HN 0.789 9.169 8.380 -0.000 0.000 0.509 30 c N 1.007 119.657 118.600 0.084 0.000 2.448 30 c HA -0.053 4.517 4.570 -0.001 0.000 0.280 30 c C 2.467 176.487 174.090 -0.116 0.000 1.398 30 c CA 0.938 57.206 56.329 -0.102 0.000 1.774 30 c CB -1.197 41.049 42.510 -0.440 0.000 1.888 30 c HN 0.854 9.084 8.230 -0.000 0.000 0.519 31 S N 0.988 116.662 115.700 -0.043 0.000 2.515 31 S HA -0.054 4.415 4.470 -0.001 0.000 0.231 31 S C 1.100 175.681 174.600 -0.032 0.000 0.987 31 S CA 1.186 59.360 58.200 -0.044 0.000 0.936 31 S CB -0.621 62.580 63.200 0.002 0.000 0.766 31 S HN 0.635 8.945 8.310 -0.000 0.000 0.528 32 V N -1.018 118.885 119.914 -0.018 0.000 3.039 32 V HA 0.476 4.595 4.120 -0.001 0.000 0.369 32 V C 0.293 176.376 176.094 -0.018 0.000 1.344 32 V CA -0.626 61.666 62.300 -0.014 0.000 1.270 32 V CB -0.705 31.118 31.823 -0.000 0.000 1.284 32 V HN 0.544 8.734 8.190 -0.000 0.000 0.518 33 M N 2.201 121.778 119.600 -0.038 0.000 2.292 33 M HA 0.429 4.908 4.480 -0.001 0.000 0.342 33 M C 1.000 177.284 176.300 -0.026 0.000 1.538 33 M CA 0.574 55.853 55.300 -0.035 0.000 1.163 33 M CB 0.677 33.239 32.600 -0.064 0.000 1.823 33 M HN 0.518 8.808 8.290 -0.000 0.000 0.462 34 G N 5.411 114.204 108.800 -0.011 0.000 2.756 34 G HA2 0.334 4.293 3.960 -0.001 0.000 0.203 34 G HA3 0.334 4.293 3.960 -0.001 0.000 0.203 34 G C -2.391 172.508 174.900 -0.001 0.000 2.015 34 G CA -0.329 44.766 45.100 -0.008 0.000 0.835 34 G HN 0.580 8.870 8.290 -0.000 0.000 0.648 35 P HA 0.278 4.698 4.420 -0.000 0.000 0.276 35 P C -0.909 176.403 177.300 0.019 0.000 1.253 35 P CA 0.101 63.207 63.100 0.010 0.000 0.766 35 P CB 0.985 32.691 31.700 0.011 0.000 0.845 36 Q N 1.950 121.764 119.800 0.023 0.000 2.261 36 Q HA 0.170 4.510 4.340 -0.001 0.000 0.252 36 Q C 0.804 176.825 176.000 0.035 0.000 0.915 36 Q CA -0.297 55.529 55.803 0.038 0.000 0.915 36 Q CB 1.408 30.174 28.738 0.047 0.000 1.204 36 Q HN 0.419 8.689 8.270 -0.000 0.000 0.421 37 E N 1.366 121.589 120.200 0.040 0.000 2.514 37 E HA 0.098 4.447 4.350 -0.001 0.000 0.215 37 E C -0.397 176.223 176.600 0.033 0.000 0.946 37 E CA 0.228 56.646 56.400 0.031 0.000 1.038 37 E CB 0.913 30.630 29.700 0.028 0.000 1.069 37 E HN 0.365 8.725 8.360 -0.000 0.000 0.503 38 K N 1.263 121.690 120.400 0.046 0.000 2.536 38 K HA 0.333 4.652 4.320 -0.001 0.000 0.269 38 K C -1.424 175.217 176.600 0.069 0.000 0.965 38 K CA -0.832 55.482 56.287 0.045 0.000 0.860 38 K CB 2.119 34.641 32.500 0.037 0.000 1.423 38 K HN -0.106 8.144 8.250 -0.000 0.000 0.438 39 K N 1.555 121.986 120.400 0.052 0.000 2.328 39 K HA 0.682 5.001 4.320 -0.001 0.000 0.246 39 K C -1.549 175.070 176.600 0.032 0.000 0.955 39 K CA -0.864 55.455 56.287 0.054 0.000 0.817 39 K CB 2.212 34.720 32.500 0.013 0.000 1.208 39 K HN 0.263 8.513 8.250 -0.000 0.000 0.432 40 V N 2.405 122.328 119.914 0.014 0.000 2.638 40 V HA 0.295 4.415 4.120 -0.001 0.000 0.306 40 V C -0.817 175.097 176.094 -0.300 0.000 1.052 40 V CA -0.986 61.271 62.300 -0.072 0.000 0.885 40 V CB 1.895 33.753 31.823 0.058 0.000 0.999 40 V HN 0.647 8.837 8.190 -0.000 0.000 0.424 41 V N 5.381 125.091 119.914 -0.340 0.000 2.407 41 V HA 0.532 4.652 4.120 -0.001 0.000 0.278 41 V C -0.168 175.504 176.094 -0.704 0.000 1.037 41 V CA -0.362 61.609 62.300 -0.548 0.000 0.900 41 V CB 1.632 33.190 31.823 -0.443 0.000 0.983 41 V HN 0.612 8.802 8.190 -0.000 0.000 0.459 42 V N 5.509 124.860 119.914 -0.937 0.000 2.588 42 V HA 0.494 4.614 4.120 -0.001 0.000 0.304 42 V C -1.163 174.371 176.094 -0.934 0.000 1.042 42 V CA -0.841 60.957 62.300 -0.836 0.000 0.877 42 V CB 1.910 33.282 31.823 -0.751 0.000 0.996 42 V HN 0.742 8.932 8.190 -0.000 0.000 0.425 43 Y N 4.540 124.516 120.300 -0.540 0.000 2.341 43 Y HA 0.687 5.236 4.550 -0.001 0.000 0.337 43 Y C 0.003 175.730 175.900 -0.290 0.000 1.014 43 Y CA -0.843 56.969 58.100 -0.480 0.000 1.111 43 Y CB 1.351 39.326 38.460 -0.808 0.000 1.194 43 Y HN 0.382 8.662 8.280 -0.000 0.000 0.462 44 L N 4.405 125.546 121.223 -0.136 0.000 2.305 44 L HA 0.540 4.879 4.340 -0.001 0.000 0.284 44 L C -0.661 176.168 176.870 -0.068 0.000 1.013 44 L CA -0.641 54.012 54.840 -0.311 0.000 0.819 44 L CB 1.452 42.968 42.059 -0.906 0.000 1.227 44 L HN 0.589 8.819 8.230 -0.000 0.000 0.417 45 Q N 3.199 123.118 119.800 0.198 0.000 2.365 45 Q HA 0.333 4.672 4.340 -0.001 0.000 0.269 45 Q C -0.616 175.618 176.000 0.391 0.000 1.061 45 Q CA -1.069 54.885 55.803 0.251 0.000 0.816 45 Q CB 3.335 32.220 28.738 0.244 0.000 1.325 45 Q HN 0.387 8.657 8.270 -0.000 0.000 0.446 46 K N 2.548 123.133 120.400 0.308 0.000 2.339 46 K HA -0.039 4.281 4.320 -0.001 0.000 0.260 46 K C 0.778 177.542 176.600 0.273 0.000 0.989 46 K CA 0.275 56.785 56.287 0.373 0.000 0.888 46 K CB 0.208 32.909 32.500 0.336 0.000 0.983 46 K HN 0.791 9.041 8.250 -0.000 0.000 0.515 47 L N -0.290 121.080 121.223 0.245 0.000 2.411 47 L HA -0.342 3.997 4.340 -0.001 0.000 0.234 47 L C 1.280 178.205 176.870 0.092 0.000 1.140 47 L CA 2.395 57.358 54.840 0.205 0.000 0.850 47 L CB -1.125 40.984 42.059 0.084 0.000 0.970 47 L HN 0.986 9.216 8.230 -0.000 0.000 0.441 48 D N -3.440 116.955 120.400 -0.009 0.000 2.848 48 D HA 0.048 4.687 4.640 -0.001 0.000 0.303 48 D C -0.133 176.160 176.300 -0.011 0.000 1.665 48 D CA -0.185 53.565 54.000 -0.416 0.000 0.807 48 D CB -0.324 40.313 40.800 -0.270 0.000 1.288 48 D HN 0.043 8.413 8.370 -0.000 0.000 0.441 49 T N 1.038 115.776 114.554 0.308 0.000 2.743 49 T HA 0.680 5.029 4.350 -0.001 0.000 0.293 49 T C -0.032 174.948 174.700 0.465 0.000 0.945 49 T CA -0.187 62.082 62.100 0.281 0.000 1.030 49 T CB 1.391 70.367 68.868 0.180 0.000 0.912 49 T HN 0.375 8.615 8.240 -0.000 0.000 0.483 50 A N 3.982 127.009 122.820 0.345 0.000 2.317 50 A HA 0.826 5.145 4.320 -0.001 0.000 0.327 50 A C -0.917 176.840 177.584 0.287 0.000 1.178 50 A CA -0.733 51.468 52.037 0.272 0.000 0.817 50 A CB 0.525 19.659 19.000 0.223 0.000 1.189 50 A HN 0.920 9.070 8.150 -0.000 0.000 0.489 51 Y N 0.431 120.783 120.300 0.086 0.000 2.670 51 Y HA 0.709 5.258 4.550 -0.001 0.000 0.334 51 Y C -1.194 174.813 175.900 0.178 0.000 1.185 51 Y CA -1.232 56.932 58.100 0.107 0.000 1.053 51 Y CB 1.164 39.674 38.460 0.083 0.000 1.298 51 Y HN 0.694 8.974 8.280 -0.000 0.000 0.459 52 D N -0.674 119.788 120.400 0.103 0.000 2.497 52 D HA 0.230 4.869 4.640 -0.001 0.000 0.243 52 D C -0.635 175.766 176.300 0.169 0.000 1.039 52 D CA -0.674 53.325 54.000 -0.003 0.000 1.052 52 D CB 1.088 41.884 40.800 -0.006 0.000 1.344 52 D HN 0.615 8.985 8.370 -0.000 0.000 0.553 53 D N -0.558 119.943 120.400 0.168 0.000 2.519 53 D HA 0.079 4.718 4.640 -0.001 0.000 0.238 53 D C 0.529 176.897 176.300 0.114 0.000 1.192 53 D CA -0.121 54.004 54.000 0.209 0.000 0.835 53 D CB -0.533 40.376 40.800 0.181 0.000 0.975 53 D HN 0.416 8.786 8.370 -0.000 0.000 0.490 54 L N -1.795 119.500 121.223 0.120 0.000 3.410 54 L HA 0.445 4.784 4.340 -0.001 0.000 0.309 54 L C 1.357 178.291 176.870 0.106 0.000 1.254 54 L CA -0.153 54.741 54.840 0.091 0.000 1.048 54 L CB 0.699 42.800 42.059 0.070 0.000 1.442 54 L HN 0.165 8.395 8.230 -0.000 0.000 0.615 55 G N 0.141 109.031 108.800 0.151 0.000 2.179 55 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 55 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 55 G C 0.144 175.117 174.900 0.121 0.000 0.977 55 G CA -0.055 45.119 45.100 0.124 0.000 0.641 55 G HN 0.380 8.670 8.290 -0.000 0.000 0.533 56 N N 0.347 119.137 118.700 0.149 0.000 2.493 56 N HA 0.579 5.318 4.740 -0.001 0.000 0.275 56 N C -0.542 175.073 175.510 0.174 0.000 1.186 56 N CA 0.157 53.287 53.050 0.134 0.000 0.978 56 N CB 1.577 40.140 38.487 0.126 0.000 1.184 56 N HN 0.130 8.510 8.380 -0.000 0.000 0.487 57 S N -1.190 114.579 115.700 0.115 0.000 2.526 57 S HA 0.837 5.306 4.470 -0.001 0.000 0.293 57 S C 0.028 174.651 174.600 0.037 0.000 1.092 57 S CA -0.605 57.645 58.200 0.084 0.000 0.980 57 S CB 1.720 64.924 63.200 0.007 0.000 1.048 57 S HN 0.742 9.052 8.310 -0.000 0.000 0.483 58 G N 1.566 110.363 108.800 -0.006 0.000 2.896 58 G HA2 0.624 4.583 3.960 -0.001 0.000 0.247 58 G HA3 0.624 4.583 3.960 -0.001 0.000 0.247 58 G C -1.823 172.914 174.900 -0.272 0.000 1.187 58 G CA -0.412 44.650 45.100 -0.063 0.000 0.837 58 G HN 0.682 8.972 8.290 -0.000 0.000 0.559 59 H N -1.483 117.703 119.070 0.193 0.000 2.895 59 H HA 0.669 5.224 4.556 -0.001 0.000 0.373 59 H C -1.156 174.330 175.328 0.263 0.000 1.174 59 H CA -0.485 55.668 56.048 0.175 0.000 1.144 59 H CB 2.313 32.123 29.762 0.080 0.000 1.793 59 H HN 0.675 8.955 8.280 -0.000 0.000 0.551 60 F N -1.190 118.906 119.950 0.243 0.000 2.626 60 F HA 0.760 5.287 4.527 -0.001 0.000 0.311 60 F C -1.037 174.893 175.800 0.216 0.000 1.088 60 F CA -0.818 57.302 58.000 0.199 0.000 0.949 60 F CB 2.038 41.114 39.000 0.126 0.000 1.322 60 F HN 0.517 8.817 8.300 -0.000 0.000 0.461 61 T N 3.132 117.847 114.554 0.270 0.000 2.909 61 T HA 0.525 4.875 4.350 -0.001 0.000 0.299 61 T C -1.054 173.929 174.700 0.472 0.000 1.073 61 T CA -0.676 61.555 62.100 0.218 0.000 0.999 61 T CB 1.409 70.355 68.868 0.129 0.000 1.098 61 T HN 0.890 9.130 8.240 -0.000 0.000 0.477 62 I N 3.953 124.828 120.570 0.509 0.000 2.720 62 I HA 0.466 4.635 4.170 -0.001 0.000 0.287 62 I C -0.544 175.798 176.117 0.376 0.000 1.090 62 I CA -0.632 60.975 61.300 0.512 0.000 1.384 62 I CB 0.627 38.977 38.000 0.584 0.000 1.420 62 I HN 0.615 8.825 8.210 -0.000 0.000 0.575 63 I N 8.492 129.279 120.570 0.362 0.000 2.388 63 I HA 0.165 4.334 4.170 -0.001 0.000 0.281 63 I C 0.005 176.372 176.117 0.416 0.000 1.046 63 I CA -0.235 61.252 61.300 0.311 0.000 1.187 63 I CB 0.424 38.566 38.000 0.238 0.000 1.351 63 I HN 0.725 8.935 8.210 -0.000 0.000 0.472 64 Y N 6.540 126.970 120.300 0.217 0.000 2.796 64 Y HA -0.500 4.049 4.550 -0.001 0.000 0.472 64 Y C 0.994 177.054 175.900 0.266 0.000 1.126 64 Y CA 2.297 60.517 58.100 0.201 0.000 2.780 64 Y CB -0.627 37.932 38.460 0.164 0.000 1.152 64 Y HN 0.828 9.108 8.280 -0.000 0.000 0.616 65 N N -0.057 118.675 118.700 0.053 0.000 2.238 65 N HA 0.190 4.930 4.740 -0.001 0.000 0.235 65 N C 0.496 176.247 175.510 0.402 0.000 1.209 65 N CA 0.527 53.623 53.050 0.078 0.000 0.879 65 N CB 0.667 39.021 38.487 -0.223 0.000 1.136 65 N HN 0.636 9.016 8.380 -0.000 0.000 0.517 66 Q N -0.331 119.787 119.800 0.531 0.000 2.394 66 Q HA 0.371 4.710 4.340 -0.001 0.000 0.218 66 Q C 0.496 176.822 176.000 0.543 0.000 0.907 66 Q CA 0.951 57.105 55.803 0.586 0.000 0.919 66 Q CB 1.291 30.380 28.738 0.585 0.000 1.051 66 Q HN 0.465 8.735 8.270 -0.000 0.000 0.538 67 G N 0.584 109.509 108.800 0.208 0.000 2.348 67 G HA2 0.413 4.372 3.960 -0.001 0.000 0.296 67 G HA3 0.413 4.372 3.960 -0.001 0.000 0.296 67 G C -1.849 172.945 174.900 -0.178 0.000 1.258 67 G CA -0.550 44.255 45.100 -0.492 0.000 0.868 67 G HN 0.126 8.416 8.290 -0.000 0.000 0.488 68 F N -1.315 118.544 119.950 -0.152 0.000 2.654 68 F HA 0.881 5.407 4.527 -0.001 0.000 0.308 68 F C -1.019 174.892 175.800 0.185 0.000 1.108 68 F CA -1.134 56.887 58.000 0.035 0.000 0.957 68 F CB 2.267 41.225 39.000 -0.071 0.000 1.309 68 F HN 0.622 8.922 8.300 -0.000 0.000 0.446 69 E N 2.562 123.013 120.200 0.418 0.000 2.210 69 E HA 0.655 5.004 4.350 -0.001 0.000 0.266 69 E C -1.690 175.168 176.600 0.431 0.000 0.883 69 E CA -0.814 55.803 56.400 0.361 0.000 0.761 69 E CB 2.032 31.837 29.700 0.175 0.000 1.156 69 E HN 0.742 9.102 8.360 -0.000 0.000 0.412 70 I N 3.902 124.731 120.570 0.433 0.000 2.433 70 I HA 0.319 4.488 4.170 -0.001 0.000 0.292 70 I C -0.846 175.491 176.117 0.366 0.000 1.001 70 I CA -1.006 60.529 61.300 0.392 0.000 1.119 70 I CB 1.980 40.159 38.000 0.299 0.000 1.289 70 I HN 0.249 8.459 8.210 -0.000 0.000 0.438 71 V N 7.294 127.391 119.914 0.306 0.000 2.378 71 V HA 0.584 4.704 4.120 -0.001 0.000 0.288 71 V C -0.666 175.583 176.094 0.258 0.000 1.016 71 V CA -0.555 61.889 62.300 0.241 0.000 0.840 71 V CB 1.735 33.662 31.823 0.174 0.000 0.994 71 V HN 0.462 8.652 8.190 -0.000 0.000 0.431 72 L N 4.890 126.274 121.223 0.268 0.000 2.592 72 L HA 0.593 4.932 4.340 -0.001 0.000 0.258 72 L C -0.066 176.962 176.870 0.264 0.000 0.926 72 L CA 0.056 55.049 54.840 0.256 0.000 0.885 72 L CB 2.102 44.333 42.059 0.287 0.000 1.380 72 L HN 0.582 8.812 8.230 -0.000 0.000 0.415 73 N N 3.259 122.081 118.700 0.204 0.000 2.721 73 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 73 N C -0.170 175.464 175.510 0.206 0.000 1.072 73 N CA 1.335 54.507 53.050 0.203 0.000 0.710 73 N CB -0.891 37.739 38.487 0.238 0.000 0.993 73 N HN 0.844 9.224 8.380 -0.000 0.000 0.547 74 D N -2.814 117.642 120.400 0.093 0.000 3.041 74 D HA -0.229 4.411 4.640 -0.001 0.000 0.220 74 D C -0.725 175.392 176.300 -0.306 0.000 1.157 74 D CA 1.185 55.142 54.000 -0.072 0.000 0.876 74 D CB -1.367 39.368 40.800 -0.108 0.000 1.107 74 D HN 0.607 8.977 8.370 -0.000 0.000 0.422 75 Y N -0.285 119.968 120.300 -0.078 0.000 2.485 75 Y HA 0.503 5.053 4.550 -0.001 0.000 0.345 75 Y C 0.740 176.485 175.900 -0.259 0.000 0.998 75 Y CA -0.754 57.195 58.100 -0.252 0.000 1.059 75 Y CB 1.650 39.870 38.460 -0.399 0.000 1.234 75 Y HN -0.388 7.892 8.280 -0.000 0.000 0.461 76 K N 2.267 122.469 120.400 -0.330 0.000 2.292 76 K HA 0.361 4.680 4.320 -0.001 0.000 0.257 76 K C -1.839 174.490 176.600 -0.452 0.000 0.940 76 K CA -0.662 55.451 56.287 -0.291 0.000 0.811 76 K CB 1.756 34.016 32.500 -0.399 0.000 1.120 76 K HN 0.540 8.790 8.250 -0.000 0.000 0.428 77 W N 3.534 124.732 121.300 -0.170 0.000 2.529 77 W HA 0.472 5.131 4.660 -0.002 0.000 0.321 77 W C -0.502 176.023 176.519 0.010 0.000 1.047 77 W CA -0.610 56.597 57.345 -0.229 0.000 1.216 77 W CB 0.925 30.125 29.460 -0.433 0.000 1.357 77 W HN 0.439 8.619 8.180 -0.000 0.000 0.489 78 F N 2.348 122.396 119.950 0.164 0.000 2.581 78 F HA 0.851 5.377 4.527 -0.001 0.000 0.311 78 F C -0.917 174.802 175.800 -0.135 0.000 1.113 78 F CA -0.923 57.032 58.000 -0.075 0.000 0.935 78 F CB 1.260 40.202 39.000 -0.097 0.000 1.232 78 F HN 0.484 8.784 8.300 -0.000 0.000 0.445 79 A N 4.598 126.376 122.820 -1.736 0.000 2.604 79 A HA 0.640 4.959 4.320 -0.001 0.000 0.295 79 A C -1.980 174.592 177.584 -1.685 0.000 1.067 79 A CA -0.644 50.351 52.037 -1.737 0.000 0.683 79 A CB 0.749 19.032 19.000 -1.195 0.000 1.281 79 A HN 0.721 8.871 8.150 -0.000 0.000 0.407 80 F N 0.918 120.348 119.950 -0.866 0.000 2.418 80 F HA 0.489 5.015 4.527 -0.002 0.000 0.341 80 F C 0.384 176.019 175.800 -0.276 0.000 1.120 80 F CA 0.121 57.882 58.000 -0.398 0.000 1.232 80 F CB 0.582 39.571 39.000 -0.018 0.000 1.175 80 F HN 0.487 8.787 8.300 -0.000 0.000 0.569 81 F N 1.703 121.825 119.950 0.285 0.000 2.545 81 F HA 0.083 4.609 4.527 -0.001 0.000 0.348 81 F C 0.664 176.662 175.800 0.330 0.000 1.163 81 F CA -0.433 57.745 58.000 0.296 0.000 1.331 81 F CB 0.273 39.465 39.000 0.321 0.000 1.138 81 F HN 0.312 8.612 8.300 -0.000 0.000 0.602 82 K N 2.646 123.340 120.400 0.490 0.000 2.298 82 K HA 0.288 4.607 4.320 -0.001 0.000 0.280 82 K C -1.449 175.410 176.600 0.432 0.000 1.032 82 K CA -0.313 56.161 56.287 0.312 0.000 0.958 82 K CB 0.447 33.085 32.500 0.230 0.000 0.978 82 K HN 0.610 8.860 8.250 -0.000 0.000 0.472 83 Y N 0.360 120.801 120.300 0.234 0.000 2.562 83 Y HA 0.559 5.108 4.550 -0.001 0.000 0.345 83 Y C -1.045 174.961 175.900 0.176 0.000 1.045 83 Y CA -1.232 56.987 58.100 0.200 0.000 1.028 83 Y CB 1.298 39.824 38.460 0.111 0.000 1.297 83 Y HN 0.412 8.692 8.280 -0.000 0.000 0.463 90 V N 2.685 122.619 119.914 0.033 0.000 2.407 90 V HA 0.400 4.519 4.120 -0.001 0.000 0.278 90 V C -0.190 175.916 176.094 0.020 0.000 1.037 90 V CA -0.203 62.128 62.300 0.051 0.000 0.900 90 V CB 1.494 33.340 31.823 0.040 0.000 0.983 90 V HN 0.742 8.932 8.190 -0.000 0.000 0.459 91 T N 3.469 118.041 114.554 0.031 0.000 2.807 91 T HA 0.442 4.792 4.350 -0.001 0.000 0.279 91 T C -0.017 174.604 174.700 -0.131 0.000 0.993 91 T CA -0.350 61.688 62.100 -0.104 0.000 0.970 91 T CB 1.502 70.284 68.868 -0.143 0.000 0.950 91 T HN 0.657 8.897 8.240 -0.000 0.000 0.441 92 T N 2.987 117.402 114.554 -0.231 0.000 2.859 92 T HA 0.522 4.871 4.350 -0.001 0.000 0.281 92 T C -1.149 173.359 174.700 -0.320 0.000 1.005 92 T CA -0.433 61.613 62.100 -0.090 0.000 1.025 92 T CB 0.463 69.326 68.868 -0.007 0.000 0.977 92 T HN 0.482 8.722 8.240 -0.000 0.000 0.458 93 Y N 0.531 120.914 120.300 0.138 0.000 2.526 93 Y HA 0.280 4.830 4.550 -0.001 0.000 0.328 93 Y C 1.003 176.993 175.900 0.150 0.000 0.995 93 Y CA -1.002 57.164 58.100 0.111 0.000 1.304 93 Y CB 0.376 38.896 38.460 0.101 0.000 1.096 93 Y HN 0.690 8.970 8.280 -0.000 0.000 0.499 94 c N 0.925 119.620 118.600 0.157 0.000 2.491 94 c HA -0.094 4.475 4.570 -0.001 0.000 0.277 94 c C 1.839 176.056 174.090 0.211 0.000 1.455 94 c CA 0.751 57.100 56.329 0.034 0.000 1.758 94 c CB -1.307 41.092 42.510 -0.185 0.000 1.745 94 c HN 0.864 9.094 8.230 -0.000 0.000 0.558 95 N N 0.848 119.681 118.700 0.221 0.000 2.268 95 N HA 0.063 4.802 4.740 -0.001 0.000 0.204 95 N C -0.152 175.481 175.510 0.205 0.000 1.124 95 N CA 0.188 53.302 53.050 0.106 0.000 0.838 95 N CB -0.111 38.343 38.487 -0.054 0.000 0.994 95 N HN 0.589 8.969 8.380 -0.000 0.000 0.489 96 E N -0.904 119.587 120.200 0.484 0.000 2.449 96 E HA 0.396 4.746 4.350 -0.001 0.000 0.278 96 E C -0.962 175.966 176.600 0.547 0.000 0.992 96 E CA -0.958 55.731 56.400 0.482 0.000 0.807 96 E CB 1.632 31.454 29.700 0.204 0.000 1.350 96 E HN 0.225 8.585 8.360 -0.000 0.000 0.462 97 T N -2.016 112.751 114.554 0.355 0.000 2.942 97 T HA 0.558 4.908 4.350 -0.001 0.000 0.289 97 T C 0.351 175.039 174.700 -0.020 0.000 1.044 97 T CA -1.014 61.172 62.100 0.143 0.000 1.023 97 T CB 0.803 69.626 68.868 -0.074 0.000 1.123 97 T HN 0.226 8.466 8.240 -0.000 0.000 0.512 98 M N 1.579 121.127 119.600 -0.087 0.000 2.131 98 M HA 0.198 4.678 4.480 -0.001 0.000 0.283 98 M C 0.733 176.802 176.300 -0.384 0.000 1.225 98 M CA 0.037 55.217 55.300 -0.199 0.000 1.153 98 M CB -0.819 31.701 32.600 -0.133 0.000 1.380 98 M HN 0.752 9.042 8.290 -0.000 0.000 0.458 99 T N 1.569 115.876 114.554 -0.412 0.000 2.867 99 T HA 0.365 4.715 4.350 -0.001 0.000 0.297 99 T C 0.527 174.657 174.700 -0.950 0.000 0.989 99 T CA 0.102 61.846 62.100 -0.592 0.000 1.159 99 T CB 0.109 68.703 68.868 -0.457 0.000 0.928 99 T HN 0.751 8.991 8.240 -0.000 0.000 0.538 100 G N 1.916 109.969 108.800 -1.245 0.000 2.932 100 G HA2 0.651 4.610 3.960 -0.001 0.000 0.283 100 G HA3 0.651 4.610 3.960 -0.001 0.000 0.283 100 G C -1.278 173.124 174.900 -0.830 0.000 1.336 100 G CA -0.872 43.457 45.100 -1.284 0.000 1.056 100 G HN 0.668 8.958 8.290 -0.000 0.000 0.522 101 W N 0.054 121.405 121.300 0.084 0.000 2.587 101 W HA 0.557 5.216 4.660 -0.001 0.000 0.324 101 W C -0.980 175.628 176.519 0.149 0.000 1.040 101 W CA -0.692 56.801 57.345 0.246 0.000 1.222 101 W CB 1.810 31.466 29.460 0.326 0.000 1.381 101 W HN 0.340 8.520 8.180 -0.000 0.000 0.483 102 V N 5.350 125.338 119.914 0.124 0.000 2.588 102 V HA 0.607 4.726 4.120 -0.001 0.000 0.304 102 V C -1.113 174.757 176.094 -0.373 0.000 1.042 102 V CA -0.303 61.735 62.300 -0.437 0.000 0.877 102 V CB 1.763 32.911 31.823 -1.125 0.000 0.996 102 V HN 0.751 8.941 8.190 -0.000 0.000 0.425 103 H N 1.991 120.765 119.070 -0.493 0.000 3.037 103 H HA 0.697 5.252 4.556 -0.001 0.000 0.355 103 H C -0.933 174.168 175.328 -0.380 0.000 1.263 103 H CA -0.674 55.072 56.048 -0.505 0.000 1.129 103 H CB 0.783 29.776 29.762 -1.282 0.000 1.861 103 H HN 0.686 8.966 8.280 -0.000 0.000 0.546 104 D N 0.071 120.308 120.400 -0.271 0.000 2.361 104 D HA 0.121 4.761 4.640 -0.001 0.000 0.239 104 D C 1.585 177.740 176.300 -0.242 0.000 1.200 104 D CA -0.076 53.524 54.000 -0.667 0.000 0.915 104 D CB 0.893 41.266 40.800 -0.712 0.000 1.170 104 D HN 0.581 8.951 8.370 -0.000 0.000 0.444 105 V N -1.324 118.429 119.914 -0.268 0.000 2.720 105 V HA -0.179 3.941 4.120 -0.001 0.000 0.256 105 V C 1.763 177.826 176.094 -0.051 0.000 1.082 105 V CA 1.169 63.402 62.300 -0.113 0.000 1.101 105 V CB -1.130 30.632 31.823 -0.102 0.000 0.693 105 V HN 0.598 8.788 8.190 -0.000 0.000 0.479 106 L N 1.075 122.253 121.223 -0.074 0.000 2.418 106 L HA 0.408 4.748 4.340 -0.001 0.000 0.218 106 L C 2.051 178.907 176.870 -0.023 0.000 1.125 106 L CA 0.879 55.695 54.840 -0.040 0.000 0.835 106 L CB -0.652 41.382 42.059 -0.041 0.000 0.953 106 L HN 0.599 8.829 8.230 -0.000 0.000 0.454 107 G N -0.245 108.525 108.800 -0.050 0.000 2.143 107 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.249 107 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.249 107 G C 1.099 176.102 174.900 0.171 0.000 0.981 107 G CA 0.240 45.288 45.100 -0.086 0.000 0.665 107 G HN 0.159 8.449 8.290 -0.000 0.000 0.528 108 R N 0.034 120.591 120.500 0.095 0.000 2.051 108 R HA 0.064 4.403 4.340 -0.001 0.000 0.225 108 R C 0.554 177.013 176.300 0.266 0.000 1.155 108 R CA 0.845 57.032 56.100 0.145 0.000 0.945 108 R CB -0.517 29.821 30.300 0.062 0.000 0.840 108 R HN 0.415 8.685 8.270 -0.000 0.000 0.432 109 N N 0.326 119.151 118.700 0.208 0.000 2.419 109 N HA 0.124 4.864 4.740 -0.001 0.000 0.277 109 N C -0.927 174.770 175.510 0.312 0.000 1.006 109 N CA -0.108 53.104 53.050 0.271 0.000 0.923 109 N CB 1.082 39.686 38.487 0.195 0.000 1.140 109 N HN -0.003 8.377 8.380 -0.000 0.000 0.488 110 W N 0.994 122.362 121.300 0.113 0.000 2.736 110 W HA 0.767 5.426 4.660 -0.002 0.000 0.355 110 W C -0.167 176.416 176.519 0.107 0.000 1.102 110 W CA -0.392 57.043 57.345 0.150 0.000 1.164 110 W CB 1.323 30.868 29.460 0.142 0.000 1.422 110 W HN 0.519 8.699 8.180 -0.000 0.000 0.572 111 A N 0.300 123.318 122.820 0.331 0.000 2.586 111 A HA 0.738 5.057 4.320 -0.001 0.000 0.290 111 A C -1.724 175.980 177.584 0.200 0.000 1.086 111 A CA -0.768 51.390 52.037 0.202 0.000 0.665 111 A CB 0.373 19.421 19.000 0.080 0.000 1.279 111 A HN 0.570 8.720 8.150 -0.000 0.000 0.423 112 c N 0.282 118.955 118.600 0.122 0.000 2.397 112 c HA 0.969 5.539 4.570 -0.001 0.000 0.343 112 c C -0.540 173.631 174.090 0.135 0.000 1.188 112 c CA -0.406 55.934 56.329 0.018 0.000 1.992 112 c CB 0.251 42.705 42.510 -0.094 0.000 2.358 112 c HN 1.011 9.241 8.230 -0.000 0.000 0.518 113 F N -0.252 119.620 119.950 -0.130 0.000 2.686 113 F HA 0.792 5.318 4.527 -0.001 0.000 0.311 113 F C -0.483 175.268 175.800 -0.082 0.000 1.128 113 F CA -0.718 57.263 58.000 -0.032 0.000 0.946 113 F CB 1.068 40.140 39.000 0.120 0.000 1.336 113 F HN 0.575 8.875 8.300 -0.000 0.000 0.457 114 T N -0.668 113.889 114.554 0.006 0.000 2.893 114 T HA 0.837 5.186 4.350 -0.001 0.000 0.291 114 T C -0.450 174.431 174.700 0.302 0.000 1.028 114 T CA -0.501 61.551 62.100 -0.081 0.000 0.995 114 T CB 1.446 70.286 68.868 -0.047 0.000 1.051 114 T HN 1.267 9.507 8.240 -0.000 0.000 0.470 115 G N 1.154 110.172 108.800 0.363 0.000 2.448 115 G HA2 0.682 4.641 3.960 -0.001 0.000 0.324 115 G HA3 0.682 4.641 3.960 -0.001 0.000 0.324 115 G C -1.315 173.949 174.900 0.607 0.000 1.203 115 G CA -1.018 44.546 45.100 0.773 0.000 0.954 115 G HN 0.755 9.045 8.290 -0.000 0.000 0.480 116 K N 1.020 121.695 120.400 0.459 0.000 2.507 116 K HA 0.266 4.585 4.320 -0.001 0.000 0.251 116 K C -0.654 175.783 176.600 -0.272 0.000 0.943 116 K CA -0.793 55.566 56.287 0.120 0.000 0.794 116 K CB 2.920 35.428 32.500 0.012 0.000 1.188 116 K HN 0.416 8.666 8.250 -0.000 0.000 0.428 117 K N 3.026 122.940 120.400 -0.810 0.000 2.312 117 K HA 0.379 4.698 4.320 -0.001 0.000 0.287 117 K C -0.690 175.546 176.600 -0.607 0.000 1.062 117 K CA -0.156 55.401 56.287 -1.217 0.000 0.934 117 K CB 0.438 32.004 32.500 -1.557 0.000 1.027 117 K HN 0.459 8.709 8.250 -0.000 0.000 0.478 118 V N 0.000 119.607 119.914 -0.511 0.000 2.409 118 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 118 V CA 0.000 62.091 62.300 -0.348 0.000 1.235 118 V CB 0.000 31.661 31.823 -0.270 0.000 1.184 118 V HN 0.000 8.190 8.190 -0.000 0.000 0.556