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 1ga3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGPVPPSTAL RELIEELVNI TQNQKAPLcN GSMVWSINLT AGMYcAALES DATA SEQUENCE LINVSGcSAI EKTQRMLSGF cPHKVSAGQF SSLHVRDTKI EVAQFVKDLL DATA SEQUENCE LHLKKLFREG RFN 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 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 G N 1.240 110.047 108.800 0.013 0.000 2.410 2 G HA2 0.187 4.156 3.960 0.015 0.000 0.330 2 G HA3 0.187 4.158 3.960 0.019 0.000 0.330 2 G C -2.117 172.793 174.900 0.018 0.000 1.142 2 G CA -0.754 44.356 45.100 0.016 0.000 0.902 2 G HN -0.369 7.928 8.290 0.012 0.000 0.491 3 P HA -0.058 4.372 4.420 0.017 0.000 0.278 3 P C -0.447 176.869 177.300 0.025 0.000 1.268 3 P CA -0.865 62.247 63.100 0.020 0.000 0.813 3 P CB 0.565 32.278 31.700 0.020 0.000 1.180 4 V N -3.195 116.735 119.914 0.027 0.000 3.209 4 V HA -0.120 4.019 4.120 0.031 0.000 0.305 4 V C -0.875 175.246 176.094 0.044 0.000 1.127 4 V CA -1.130 61.190 62.300 0.033 0.000 1.235 4 V CB -1.305 30.537 31.823 0.032 0.000 0.987 4 V HN -0.068 8.136 8.190 0.023 0.000 0.499 5 P HA 0.219 4.687 4.420 0.080 0.000 0.274 5 P C -1.958 175.391 177.300 0.082 0.000 1.260 5 P CA -1.532 61.616 63.100 0.080 0.000 0.793 5 P CB -0.725 31.037 31.700 0.103 0.000 1.048 6 P HA 0.071 4.534 4.420 0.071 0.000 0.269 6 P C -0.634 176.728 177.300 0.103 0.000 1.252 6 P CA -0.048 63.107 63.100 0.091 0.000 0.780 6 P CB -0.035 31.727 31.700 0.102 0.000 0.829 7 S N 3.217 118.963 115.700 0.078 0.000 2.446 7 S HA -0.186 4.348 4.470 0.107 0.000 0.225 7 S C 1.783 176.414 174.600 0.052 0.000 1.016 7 S CA 1.580 59.825 58.200 0.076 0.000 0.943 7 S CB -0.111 63.119 63.200 0.050 0.000 0.786 7 S HN 0.406 8.753 8.310 0.061 0.000 0.508 8 T N 3.122 117.696 114.554 0.034 0.000 2.803 8 T HA -0.239 4.104 4.350 -0.012 0.000 0.269 8 T C 1.500 176.179 174.700 -0.034 0.000 1.052 8 T CA 3.492 65.592 62.100 0.000 0.000 1.136 8 T CB 0.002 68.874 68.868 0.006 0.000 0.864 8 T HN -0.040 8.224 8.240 0.041 0.000 0.467 9 A N 0.745 123.572 122.820 0.011 0.000 1.978 9 A HA -0.101 4.169 4.320 -0.084 0.000 0.220 9 A C 1.892 179.195 177.584 -0.469 0.000 1.170 9 A CA 2.659 54.666 52.037 -0.051 0.000 0.636 9 A CB -1.193 17.943 19.000 0.228 0.000 0.810 9 A HN 0.221 8.391 8.150 0.067 0.020 0.448 10 L N -1.522 119.561 121.223 -0.232 0.000 2.044 10 L HA -0.256 3.407 4.340 -1.128 0.000 0.205 10 L C 1.517 178.186 176.870 -0.336 0.000 1.075 10 L CA 2.950 57.554 54.840 -0.393 0.000 0.747 10 L CB -0.615 41.487 42.059 0.071 0.000 0.903 10 L HN -0.312 7.792 8.230 0.031 0.145 0.435 11 R N -2.160 118.237 120.500 -0.173 0.000 2.159 11 R HA -0.376 3.900 4.340 -0.107 0.000 0.237 11 R C 2.038 178.242 176.300 -0.160 0.000 1.131 11 R CA 3.149 59.172 56.100 -0.128 0.000 0.982 11 R CB -1.145 29.112 30.300 -0.073 0.000 0.868 11 R HN -0.585 7.617 8.270 -0.113 0.000 0.453 12 E N 0.224 120.292 120.200 -0.219 0.000 2.015 12 E HA -0.296 3.979 4.350 -0.125 0.000 0.191 12 E C 2.542 179.014 176.600 -0.214 0.000 0.991 12 E CA 3.348 59.632 56.400 -0.193 0.000 0.802 12 E CB -0.393 29.190 29.700 -0.195 0.000 0.759 12 E HN -0.578 7.487 8.360 -0.258 0.139 0.447 13 L N -1.233 119.773 121.223 -0.361 0.000 2.201 13 L HA -0.227 4.008 4.340 -0.175 0.000 0.212 13 L C 2.865 179.628 176.870 -0.179 0.000 1.105 13 L CA 3.181 57.853 54.840 -0.280 0.000 0.775 13 L CB -0.041 41.760 42.059 -0.430 0.000 0.913 13 L HN -0.607 7.278 8.230 -0.575 0.000 0.440 14 I N 0.242 120.701 120.570 -0.185 0.000 2.163 14 I HA -0.527 3.589 4.170 -0.089 0.000 0.240 14 I C 1.781 177.852 176.117 -0.077 0.000 1.081 14 I CA 3.237 64.472 61.300 -0.108 0.000 1.353 14 I CB -0.375 37.569 38.000 -0.093 0.000 1.054 14 I HN 0.276 8.235 8.210 -0.249 0.102 0.407 15 E N -1.977 118.176 120.200 -0.078 0.000 2.106 15 E HA -0.339 3.985 4.350 -0.043 0.000 0.192 15 E C 2.835 179.408 176.600 -0.045 0.000 0.984 15 E CA 3.116 59.484 56.400 -0.053 0.000 0.806 15 E CB -0.496 29.174 29.700 -0.050 0.000 0.750 15 E HN -0.046 8.149 8.360 -0.097 0.107 0.458 16 E N 0.252 120.420 120.200 -0.055 0.000 2.047 16 E HA -0.218 4.115 4.350 -0.028 0.000 0.191 16 E C 2.438 179.021 176.600 -0.029 0.000 0.987 16 E CA 2.986 59.364 56.400 -0.037 0.000 0.799 16 E CB 0.115 29.791 29.700 -0.040 0.000 0.752 16 E HN -0.376 7.938 8.360 -0.075 0.000 0.449 17 L N -1.901 119.299 121.223 -0.039 0.000 2.217 17 L HA -0.208 4.120 4.340 -0.020 0.000 0.211 17 L C 2.444 179.298 176.870 -0.026 0.000 1.107 17 L CA 2.525 57.347 54.840 -0.030 0.000 0.783 17 L CB 0.034 42.069 42.059 -0.039 0.000 0.919 17 L HN -0.244 7.953 8.230 -0.056 0.000 0.442 18 V N 0.117 120.013 119.914 -0.030 0.000 2.453 18 V HA -0.517 3.590 4.120 -0.021 0.000 0.247 18 V C 1.340 177.424 176.094 -0.016 0.000 1.048 18 V CA 4.185 66.471 62.300 -0.023 0.000 1.049 18 V CB -0.138 31.669 31.823 -0.026 0.000 0.672 18 V HN 0.034 8.092 8.190 -0.038 0.109 0.457 19 N N -0.190 118.500 118.700 -0.016 0.000 2.080 19 N HA -0.270 4.464 4.740 -0.010 0.000 0.189 19 N C 1.371 176.878 175.510 -0.005 0.000 1.036 19 N CA 3.089 56.133 53.050 -0.010 0.000 0.846 19 N CB 0.230 38.710 38.487 -0.011 0.000 1.015 19 N HN -0.467 7.797 8.380 -0.021 0.104 0.423 20 I N -6.403 114.165 120.570 -0.002 0.000 2.226 20 I HA -0.316 3.859 4.170 0.008 0.000 0.245 20 I C 1.556 177.677 176.117 0.007 0.000 1.100 20 I CA 2.858 64.162 61.300 0.006 0.000 1.374 20 I CB -0.069 37.938 38.000 0.011 0.000 1.057 20 I HN -0.435 7.772 8.210 -0.006 0.000 0.413 21 T N -0.991 113.563 114.554 0.000 0.000 2.985 21 T HA -0.181 4.173 4.350 0.007 0.000 0.266 21 T C 1.683 176.383 174.700 0.000 0.000 1.076 21 T CA 2.454 64.554 62.100 0.000 0.000 1.135 21 T CB 0.483 69.346 68.868 -0.007 0.000 0.890 21 T HN -0.509 7.728 8.240 -0.005 0.000 0.480 22 Q N 0.435 120.233 119.800 -0.003 0.000 2.938 22 Q HA 0.054 4.392 4.340 -0.002 0.000 0.343 22 Q C -0.837 175.162 176.000 -0.001 0.000 1.185 22 Q CA -0.704 55.097 55.803 -0.003 0.000 0.939 22 Q CB -1.568 27.166 28.738 -0.006 0.000 1.480 22 Q HN -0.344 7.708 8.270 -0.005 0.216 0.442 23 N N -0.138 118.564 118.700 0.002 0.000 2.483 23 N HA 0.118 4.859 4.740 0.002 0.000 0.285 23 N C 0.119 175.630 175.510 0.003 0.000 1.210 23 N CA -0.328 52.724 53.050 0.003 0.000 0.931 23 N CB 1.481 39.971 38.487 0.006 0.000 1.220 23 N HN -0.484 7.812 8.380 0.004 0.087 0.542 24 Q N 0.739 120.541 119.800 0.002 0.000 2.839 24 Q HA -0.154 4.187 4.340 0.001 0.000 0.229 24 Q C 0.906 176.908 176.000 0.002 0.000 1.140 24 Q CA 0.676 56.480 55.803 0.001 0.000 1.077 24 Q CB 0.479 29.217 28.738 0.000 0.000 1.335 24 Q HN 0.247 8.518 8.270 0.002 0.000 0.610 25 K N -1.845 118.556 120.400 0.001 0.000 2.152 25 K HA -0.326 3.996 4.320 0.003 0.000 0.206 25 K C 0.406 177.007 176.600 0.002 0.000 1.048 25 K CA 1.213 57.501 56.287 0.002 0.000 0.933 25 K CB -0.121 32.380 32.500 0.001 0.000 0.721 25 K HN 0.162 8.412 8.250 0.001 0.000 0.447 26 A N 0.180 123.000 122.820 0.001 0.000 2.498 26 A HA 0.158 4.477 4.320 -0.002 0.000 0.239 26 A C -1.456 176.129 177.584 0.002 0.000 1.068 26 A CA -1.540 50.496 52.037 -0.001 0.000 0.766 26 A CB -0.388 18.611 19.000 -0.002 0.000 1.003 26 A HN -0.254 7.875 8.150 0.000 0.021 0.497 27 P HA 0.026 4.453 4.420 0.012 0.000 0.307 27 P C -1.592 175.710 177.300 0.003 0.000 1.306 27 P CA -1.346 61.757 63.100 0.004 0.000 0.742 27 P CB 0.926 32.625 31.700 -0.003 0.000 1.349 28 L N -0.498 120.728 121.223 0.006 0.000 2.361 28 L HA -0.041 4.304 4.340 0.009 0.000 0.278 28 L C 0.800 177.663 176.870 -0.012 0.000 1.113 28 L CA 0.404 55.247 54.840 0.005 0.000 0.849 28 L CB -0.817 41.255 42.059 0.021 0.000 1.155 28 L HN 0.126 8.363 8.230 0.011 0.000 0.452 29 c N 4.254 122.848 118.600 -0.010 0.000 5.885 29 c HA -0.434 4.129 4.570 -0.012 0.000 0.328 29 c C 0.554 174.631 174.090 -0.021 0.000 2.433 29 c CA 2.206 58.524 56.329 -0.017 0.000 2.197 29 c CB -1.299 41.195 42.510 -0.026 0.000 3.236 29 c HN 0.704 8.931 8.230 -0.003 0.000 0.260 30 N N 1.155 119.837 118.700 -0.030 0.000 2.381 30 N HA 0.007 4.733 4.740 -0.023 0.000 0.257 30 N C -0.708 174.780 175.510 -0.037 0.000 1.409 30 N CA 0.035 53.067 53.050 -0.030 0.000 0.836 30 N CB 1.160 39.628 38.487 -0.032 0.000 1.384 30 N HN 0.165 8.500 8.380 -0.038 0.021 0.490 31 G N -0.072 108.705 108.800 -0.038 0.000 2.160 31 G HA2 -0.447 3.492 3.960 -0.035 0.000 0.251 31 G HA3 -0.447 3.492 3.960 -0.035 0.000 0.251 31 G C -0.016 174.841 174.900 -0.071 0.000 1.008 31 G CA 0.928 46.003 45.100 -0.043 0.000 0.724 31 G HN -0.362 7.909 8.290 -0.032 0.000 0.514 32 S N 1.116 116.760 115.700 -0.092 0.000 2.429 32 S HA -0.163 4.232 4.470 -0.124 0.000 0.292 32 S C -0.093 174.388 174.600 -0.198 0.000 1.183 32 S CA 1.525 59.644 58.200 -0.135 0.000 1.088 32 S CB -0.258 62.861 63.200 -0.136 0.000 1.018 32 S HN -0.566 7.667 8.310 -0.079 0.030 0.511 33 M N 3.938 123.414 119.600 -0.206 0.000 2.198 33 M HA -0.145 4.369 4.480 -0.226 -0.169 0.292 33 M C -0.031 176.002 176.300 -0.444 0.000 1.150 33 M CA 0.699 55.840 55.300 -0.265 0.000 1.168 33 M CB 0.500 32.976 32.600 -0.206 0.000 1.388 33 M HN -0.214 7.975 8.290 -0.168 0.000 0.447 34 V N -8.837 110.742 119.914 -0.558 0.000 3.258 34 V HA 0.434 4.034 4.120 -0.866 0.000 0.299 34 V C -2.041 173.746 176.094 -0.513 0.000 1.376 34 V CA -2.358 59.473 62.300 -0.782 0.000 1.063 34 V CB 2.931 34.107 31.823 -1.079 0.000 1.103 34 V HN 0.317 8.255 8.190 -0.420 0.000 0.451 35 W N 0.718 121.905 121.300 -0.188 0.000 2.565 35 W HA 0.053 4.896 4.660 0.005 -0.179 0.325 35 W C 0.516 177.200 176.519 0.274 0.000 1.408 35 W CA -0.904 56.447 57.345 0.010 0.000 1.350 35 W CB -0.572 28.892 29.460 0.006 0.000 1.426 35 W HN 0.215 8.010 8.180 -0.641 0.000 0.538 36 S N 2.376 118.402 115.700 0.544 0.000 2.558 36 S HA -0.230 4.671 4.470 0.719 0.000 0.297 36 S C 0.043 174.842 174.600 0.332 0.000 1.283 36 S CA 1.525 60.024 58.200 0.497 0.000 1.044 36 S CB 0.660 64.013 63.200 0.256 0.000 0.789 36 S HN 0.020 8.604 8.310 0.456 0.000 0.500 37 I N 1.536 122.123 120.570 0.029 0.000 3.112 37 I HA -0.123 4.019 4.170 -0.047 0.000 0.284 37 I C 0.443 176.523 176.117 -0.062 0.000 1.227 37 I CA 0.420 61.648 61.300 -0.121 0.000 1.369 37 I CB -0.260 37.527 38.000 -0.355 0.000 1.376 37 I HN 0.090 8.226 8.210 -0.123 0.000 0.608 38 N N 4.188 122.831 118.700 -0.096 0.000 2.908 38 N HA 0.161 4.871 4.740 -0.050 0.000 0.316 38 N C 0.750 176.161 175.510 -0.165 0.000 1.619 38 N CA -1.403 51.596 53.050 -0.084 0.000 1.045 38 N CB -0.527 37.933 38.487 -0.045 0.000 1.357 38 N HN 0.287 8.593 8.380 -0.123 0.000 0.501 39 L N -2.202 118.896 121.223 -0.208 0.000 2.369 39 L HA -0.408 3.402 4.340 -0.884 0.000 0.220 39 L C 1.535 178.381 176.870 -0.040 0.000 1.119 39 L CA 2.307 56.982 54.840 -0.275 0.000 0.780 39 L CB -0.590 41.491 42.059 0.036 0.000 0.906 39 L HN -0.217 7.855 8.230 -0.160 0.062 0.442 40 T N -2.722 111.821 114.554 -0.019 0.000 2.620 40 T HA -0.430 3.948 4.350 0.046 0.000 0.267 40 T C 0.235 174.966 174.700 0.052 0.000 1.044 40 T CA 2.789 64.903 62.100 0.023 0.000 1.161 40 T CB 0.452 69.319 68.868 -0.002 0.000 0.862 40 T HN -0.321 7.817 8.240 -0.045 0.074 0.438 41 A N -1.993 120.838 122.820 0.018 0.000 1.587 41 A HA 0.235 4.621 4.320 0.111 0.000 0.144 41 A C -0.461 177.154 177.584 0.051 0.000 1.543 41 A CA 0.850 52.919 52.037 0.055 0.000 2.098 41 A CB 0.622 19.640 19.000 0.029 0.000 2.085 41 A HN -0.603 7.530 8.150 -0.028 0.000 1.270 42 G N 0.679 109.496 108.800 0.029 0.000 3.197 42 G HA2 -0.001 4.049 3.960 0.150 0.000 0.257 42 G HA3 -0.001 3.980 3.960 0.035 0.000 0.257 42 G C 0.093 175.011 174.900 0.031 0.000 0.835 42 G CA -0.674 44.465 45.100 0.065 0.000 2.001 42 G HN 0.271 8.565 8.290 0.007 0.000 0.625 43 M N 1.355 120.910 119.600 -0.075 0.000 2.419 43 M HA -0.099 4.296 4.480 -0.141 0.000 0.264 43 M C 0.580 176.794 176.300 -0.144 0.000 1.082 43 M CA 1.563 56.728 55.300 -0.225 0.000 1.119 43 M CB -0.238 31.996 32.600 -0.611 0.000 1.398 43 M HN -0.185 7.973 8.290 -0.089 0.079 0.453 44 Y N -1.262 119.008 120.300 -0.049 0.000 2.049 44 Y HA -0.422 4.152 4.550 0.040 0.000 0.277 44 Y C 1.990 177.935 175.900 0.076 0.000 1.143 44 Y CA 4.613 62.742 58.100 0.047 0.000 1.115 44 Y CB -1.220 37.317 38.460 0.128 0.000 0.975 44 Y HN 0.005 8.408 8.280 0.265 0.036 0.487 45 c N -2.910 115.847 118.600 0.263 0.000 2.409 45 c HA -0.312 4.387 4.570 0.215 0.000 0.284 45 c C 1.577 175.766 174.090 0.165 0.000 1.354 45 c CA 2.630 59.080 56.329 0.202 0.000 1.787 45 c CB -2.386 40.235 42.510 0.185 0.000 1.900 45 c HN 0.234 8.636 8.230 0.287 0.000 0.520 46 A N 0.690 123.584 122.820 0.123 0.000 1.841 46 A HA -0.369 4.042 4.320 0.151 0.000 0.214 46 A C 1.178 178.871 177.584 0.181 0.000 1.195 46 A CA 3.012 55.125 52.037 0.126 0.000 0.611 46 A CB -0.959 18.073 19.000 0.054 0.000 0.835 46 A HN -0.365 7.682 8.150 0.098 0.162 0.443 47 A N -1.845 121.033 122.820 0.097 0.000 2.019 47 A HA -0.230 4.245 4.320 0.259 0.000 0.219 47 A C 1.943 179.653 177.584 0.209 0.000 1.164 47 A CA 2.585 54.700 52.037 0.130 0.000 0.644 47 A CB -0.446 18.515 19.000 -0.065 0.000 0.805 47 A HN -0.057 8.100 8.150 0.012 0.000 0.449 48 L N -1.546 119.784 121.223 0.177 0.000 2.095 48 L HA -0.236 4.201 4.340 0.162 0.000 0.204 48 L C 1.435 178.404 176.870 0.164 0.000 1.080 48 L CA 3.145 58.088 54.840 0.171 0.000 0.759 48 L CB -0.001 42.164 42.059 0.178 0.000 0.914 48 L HN -0.171 8.035 8.230 0.165 0.123 0.439 49 E N -1.378 118.928 120.200 0.176 0.000 2.150 49 E HA -0.238 4.203 4.350 0.151 0.000 0.193 49 E C 2.070 178.759 176.600 0.148 0.000 0.985 49 E CA 2.549 59.049 56.400 0.166 0.000 0.814 49 E CB -0.368 29.439 29.700 0.178 0.000 0.752 49 E HN -0.011 8.355 8.360 0.185 0.105 0.466 50 S N -0.393 115.415 115.700 0.181 0.000 2.388 50 S HA -0.046 4.600 4.470 -0.002 -0.177 0.223 50 S C 2.063 176.664 174.600 0.002 0.000 1.034 50 S CA 2.810 61.050 58.200 0.068 0.000 0.963 50 S CB 0.746 64.014 63.200 0.115 0.000 0.827 50 S HN -0.260 8.183 8.310 0.246 0.014 0.481 51 L N 1.986 123.287 121.223 0.131 0.000 2.217 51 L HA -0.215 4.153 4.340 0.046 0.000 0.211 51 L C 2.166 179.070 176.870 0.057 0.000 1.107 51 L CA 2.454 57.354 54.840 0.100 0.000 0.783 51 L CB -0.238 41.922 42.059 0.167 0.000 0.919 51 L HN -0.334 7.926 8.230 0.225 0.104 0.442 52 I N -2.159 118.455 120.570 0.073 0.000 2.423 52 I HA -0.392 3.815 4.170 0.061 0.000 0.254 52 I C 0.156 176.296 176.117 0.038 0.000 1.151 52 I CA 2.211 63.549 61.300 0.063 0.000 1.421 52 I CB 0.225 38.276 38.000 0.084 0.000 1.079 52 I HN -0.125 8.121 8.210 0.098 0.022 0.431 53 N N -1.023 117.685 118.700 0.014 0.000 2.453 53 N HA -0.184 4.565 4.740 0.015 0.000 0.183 53 N C -0.242 175.250 175.510 -0.030 0.000 1.041 53 N CA 1.385 54.427 53.050 -0.012 0.000 0.900 53 N CB 0.039 38.488 38.487 -0.063 0.000 0.961 53 N HN -0.617 7.741 8.380 0.010 0.028 0.443 54 V N -0.157 119.740 119.914 -0.029 0.000 2.788 54 V HA -0.217 3.872 4.120 -0.052 0.000 0.307 54 V C -1.038 175.049 176.094 -0.013 0.000 1.069 54 V CA 1.836 64.118 62.300 -0.030 0.000 1.173 54 V CB 0.394 32.208 31.823 -0.015 0.000 0.925 54 V HN -0.479 7.522 8.190 -0.019 0.178 0.492 55 S N 7.258 122.947 115.700 -0.018 0.000 2.614 55 S HA 0.096 4.565 4.470 -0.003 0.000 0.275 55 S C 0.075 174.669 174.600 -0.011 0.000 1.161 55 S CA -0.574 57.620 58.200 -0.010 0.000 0.969 55 S CB 1.410 64.604 63.200 -0.009 0.000 1.059 55 S HN 0.169 8.463 8.310 -0.028 0.000 0.482 56 G N 2.137 110.934 108.800 -0.006 0.000 2.164 56 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.212 56 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.212 56 G C -0.415 174.482 174.900 -0.005 0.000 1.031 56 G CA -0.240 44.857 45.100 -0.006 0.000 0.730 56 G HN 0.317 8.606 8.290 -0.002 0.000 0.501 57 c N -2.222 116.377 118.600 -0.002 0.000 3.024 57 c HA 0.187 4.756 4.570 -0.001 0.000 0.344 57 c C 0.202 174.295 174.090 0.005 0.000 2.031 57 c CA -0.174 56.155 56.329 0.001 0.000 1.998 57 c CB 0.725 43.236 42.510 0.001 0.000 1.929 57 c HN -0.300 7.930 8.230 0.000 0.000 0.660 58 S N 0.133 115.839 115.700 0.009 0.000 3.261 58 S HA -0.396 4.083 4.470 0.015 0.000 0.287 58 S C -0.315 174.293 174.600 0.013 0.000 1.281 58 S CA 1.061 59.268 58.200 0.012 0.000 1.053 58 S CB -0.192 63.013 63.200 0.009 0.000 1.251 58 S HN 0.386 8.701 8.310 0.009 0.000 0.659 59 A N -1.521 121.307 122.820 0.013 0.000 1.956 59 A HA 0.031 4.358 4.320 0.011 0.000 0.212 59 A C 1.111 178.707 177.584 0.020 0.000 1.188 59 A CA 1.773 53.818 52.037 0.014 0.000 0.675 59 A CB 0.237 19.244 19.000 0.011 0.000 0.845 59 A HN 0.357 8.447 8.150 0.012 0.067 0.455 60 I N -7.040 113.545 120.570 0.026 0.000 3.030 60 I HA -0.076 4.114 4.170 0.035 0.000 0.270 60 I C 0.807 176.950 176.117 0.042 0.000 1.211 60 I CA 1.075 62.398 61.300 0.037 0.000 1.479 60 I CB -0.275 37.755 38.000 0.050 0.000 1.105 60 I HN -0.467 7.757 8.210 0.024 0.000 0.447 61 E N 1.200 121.422 120.200 0.037 0.000 2.197 61 E HA -0.487 4.021 4.350 0.046 -0.131 0.205 61 E C 2.219 178.844 176.600 0.043 0.000 1.029 61 E CA 3.891 60.315 56.400 0.039 0.000 0.828 61 E CB -0.871 28.846 29.700 0.029 0.000 0.737 61 E HN 0.439 8.787 8.360 0.030 0.030 0.464 62 K N -2.119 118.303 120.400 0.036 0.000 2.009 62 K HA -0.252 4.088 4.320 0.033 0.000 0.210 62 K C 2.691 179.321 176.600 0.050 0.000 1.049 62 K CA 2.914 59.222 56.287 0.035 0.000 0.929 62 K CB -0.715 31.799 32.500 0.024 0.000 0.714 62 K HN -0.107 8.136 8.250 0.030 0.026 0.440 63 T N 2.474 117.059 114.554 0.052 0.000 2.833 63 T HA -0.327 4.132 4.350 0.069 -0.068 0.269 63 T C 2.361 177.118 174.700 0.095 0.000 1.054 63 T CA 4.160 66.300 62.100 0.068 0.000 1.135 63 T CB -0.255 68.646 68.868 0.055 0.000 0.869 63 T HN -0.080 8.058 8.240 0.044 0.127 0.466 64 Q N 1.091 120.944 119.800 0.087 0.000 1.993 64 Q HA -0.425 3.986 4.340 0.118 0.000 0.202 64 Q C 2.128 178.192 176.000 0.107 0.000 0.984 64 Q CA 4.139 60.002 55.803 0.101 0.000 0.837 64 Q CB -0.198 28.590 28.738 0.084 0.000 0.902 64 Q HN -0.278 7.921 8.270 0.073 0.115 0.423 65 R N -0.490 120.060 120.500 0.083 0.000 2.080 65 R HA -0.404 3.979 4.340 0.071 0.000 0.236 65 R C 2.397 178.750 176.300 0.088 0.000 1.137 65 R CA 3.123 59.266 56.100 0.072 0.000 0.943 65 R CB -0.348 29.982 30.300 0.049 0.000 0.846 65 R HN -0.096 8.216 8.270 0.070 0.000 0.431 66 M N -0.953 118.707 119.600 0.101 0.000 2.202 66 M HA -0.284 4.251 4.480 0.092 0.000 0.262 66 M C 1.741 178.193 176.300 0.252 0.000 1.063 66 M CA 3.066 58.448 55.300 0.138 0.000 1.097 66 M CB -0.464 32.217 32.600 0.133 0.000 1.382 66 M HN -0.373 7.970 8.290 0.088 0.000 0.413 67 L N -1.770 119.609 121.223 0.260 0.000 2.072 67 L HA -0.288 4.398 4.340 0.577 0.000 0.205 67 L C 2.403 179.479 176.870 0.344 0.000 1.079 67 L CA 2.269 57.337 54.840 0.381 0.000 0.752 67 L CB -0.476 41.745 42.059 0.270 0.000 0.906 67 L HN -0.233 7.983 8.230 0.191 0.128 0.436 68 S N -0.118 115.705 115.700 0.204 0.000 2.370 68 S HA -0.362 4.212 4.470 0.173 0.000 0.226 68 S C 1.948 176.601 174.600 0.089 0.000 1.033 68 S CA 2.991 61.279 58.200 0.147 0.000 1.011 68 S CB -0.310 62.949 63.200 0.099 0.000 0.852 68 S HN 0.096 8.420 8.310 0.172 0.089 0.457 69 G N -0.977 107.835 108.800 0.020 0.000 2.517 69 G HA2 -0.159 3.728 3.960 -0.120 0.000 0.222 69 G HA3 -0.159 3.651 3.960 -0.249 0.000 0.222 69 G C 0.786 175.514 174.900 -0.287 0.000 1.109 69 G CA 1.862 46.867 45.100 -0.159 0.000 0.746 69 G HN -0.298 8.020 8.290 0.055 0.005 0.576 70 F N -2.209 117.750 119.950 0.015 0.000 2.622 70 F HA 0.127 4.573 4.527 -0.136 0.000 0.288 70 F C 0.498 176.209 175.800 -0.147 0.000 1.120 70 F CA 0.114 58.014 58.000 -0.167 0.000 1.423 70 F CB 1.976 40.674 39.000 -0.503 0.000 1.127 70 F HN -0.823 7.427 8.300 0.183 0.160 0.588 71 c N 5.011 123.728 118.600 0.195 0.000 2.421 71 c HA -0.030 4.699 4.570 0.266 0.000 0.401 71 c C -0.180 173.997 174.090 0.145 0.000 1.493 71 c CA -2.096 54.356 56.329 0.205 0.000 1.416 71 c CB -0.591 42.046 42.510 0.211 0.000 2.451 71 c HN -0.148 8.116 8.230 0.239 0.110 0.624 72 P HA -0.018 4.458 4.420 0.094 0.000 0.232 72 P C -1.363 176.064 177.300 0.212 0.000 1.738 72 P CA 0.108 63.271 63.100 0.105 0.000 0.948 72 P CB -1.999 29.723 31.700 0.037 0.000 1.943 73 H N -0.928 118.178 119.070 0.060 0.000 2.837 73 H HA 0.048 4.632 4.556 0.048 0.000 0.256 73 H C -1.649 173.718 175.328 0.064 0.000 1.467 73 H CA -0.257 55.827 56.048 0.059 0.000 1.131 73 H CB 1.370 31.173 29.762 0.068 0.000 1.788 73 H HN 0.126 8.443 8.280 0.206 0.087 0.568 74 K N 2.390 122.817 120.400 0.046 0.000 2.376 74 K HA 0.448 4.807 4.320 0.065 0.000 0.257 74 K C -1.569 175.079 176.600 0.080 0.000 0.939 74 K CA -1.347 54.960 56.287 0.033 0.000 0.809 74 K CB 1.298 33.776 32.500 -0.037 0.000 1.121 74 K HN 0.051 8.233 8.250 -0.113 0.000 0.425 75 V N 1.564 121.542 119.914 0.106 0.000 2.757 75 V HA 0.369 4.572 4.120 0.138 0.000 0.262 75 V C -1.514 174.653 176.094 0.121 0.000 0.971 75 V CA -0.282 62.098 62.300 0.133 0.000 0.906 75 V CB 1.171 33.092 31.823 0.162 0.000 1.056 75 V HN 0.150 8.398 8.190 0.097 0.000 0.489 76 S N 3.708 119.473 115.700 0.109 0.000 3.831 76 S HA 0.177 4.701 4.470 0.091 0.000 0.222 76 S C -0.817 173.849 174.600 0.110 0.000 1.036 76 S CA -1.659 56.597 58.200 0.093 0.000 1.519 76 S CB 1.475 64.713 63.200 0.063 0.000 1.039 76 S HN -0.129 8.245 8.310 0.107 0.000 0.690 77 A N -0.294 122.576 122.820 0.083 0.000 2.289 77 A HA 0.119 4.507 4.320 0.113 0.000 0.298 77 A C 0.239 177.864 177.584 0.067 0.000 1.208 77 A CA -0.492 51.595 52.037 0.084 0.000 0.845 77 A CB -0.262 18.770 19.000 0.053 0.000 1.125 77 A HN 0.041 8.229 8.150 0.064 0.000 0.517 78 G N 3.385 112.243 108.800 0.095 0.000 2.269 78 G HA2 -0.393 3.500 3.960 -0.112 0.000 0.237 78 G HA3 -0.393 3.527 3.960 -0.068 0.000 0.237 78 G C -0.895 173.945 174.900 -0.099 0.000 0.761 78 G CA 0.616 45.690 45.100 -0.044 0.000 1.141 78 G HN 0.289 8.684 8.290 0.175 0.000 0.319 79 Q N 0.299 120.040 119.800 -0.098 0.000 2.643 79 Q HA 0.017 4.282 4.340 -0.125 0.000 0.267 79 Q C -1.567 174.463 176.000 0.049 0.000 0.702 79 Q CA -0.491 55.281 55.803 -0.052 0.000 1.046 79 Q CB 1.374 30.129 28.738 0.028 0.000 1.449 79 Q HN 0.127 8.386 8.270 -0.018 0.000 0.362 80 F N -1.612 118.355 119.950 0.028 0.000 2.569 80 F HA 0.395 4.940 4.527 0.030 0.000 0.312 80 F C -1.464 174.342 175.800 0.010 0.000 1.109 80 F CA -0.976 57.042 58.000 0.029 0.000 0.919 80 F CB 1.595 40.623 39.000 0.048 0.000 1.211 80 F HN -0.603 7.231 8.300 -0.776 0.000 0.446 81 S N 2.041 117.841 115.700 0.167 0.000 3.041 81 S HA 0.037 4.563 4.470 0.094 0.000 0.250 81 S C -0.084 174.550 174.600 0.056 0.000 0.898 81 S CA 0.515 58.762 58.200 0.077 0.000 1.100 81 S CB 0.726 63.925 63.200 -0.002 0.000 1.149 81 S HN 0.370 8.790 8.310 0.183 0.000 0.540 82 S N 1.305 117.042 115.700 0.062 0.000 2.506 82 S HA 0.265 4.692 4.470 -0.072 0.000 0.219 82 S C 0.114 174.468 174.600 -0.409 0.000 1.031 82 S CA -0.034 58.116 58.200 -0.083 0.000 0.911 82 S CB 0.607 63.861 63.200 0.091 0.000 0.812 82 S HN -0.108 8.296 8.310 0.156 0.000 0.497 83 L N -0.949 120.155 121.223 -0.198 0.000 4.040 83 L HA -0.334 3.934 4.340 -0.121 0.000 0.410 83 L C -1.532 175.117 176.870 -0.368 0.000 1.187 83 L CA 1.006 55.697 54.840 -0.247 0.000 0.956 83 L CB -0.467 41.457 42.059 -0.225 0.000 2.022 83 L HN -0.324 7.908 8.230 0.002 0.000 0.897 84 H N -3.792 115.227 119.070 -0.086 0.000 2.467 84 H HA 0.226 4.691 4.556 -0.150 0.000 0.275 84 H C 0.412 175.607 175.328 -0.223 0.000 1.131 84 H CA -0.482 55.487 56.048 -0.132 0.000 0.989 84 H CB 0.568 30.289 29.762 -0.068 0.000 1.696 84 H HN -0.326 7.845 8.280 -0.138 0.026 0.574 85 V N -4.277 115.468 119.914 -0.281 0.000 3.379 85 V HA 0.134 4.046 4.120 -0.346 0.000 0.249 85 V C -0.702 174.631 176.094 -1.269 0.000 1.184 85 V CA 0.586 62.574 62.300 -0.519 0.000 1.106 85 V CB 1.310 32.903 31.823 -0.384 0.000 0.826 85 V HN -0.303 7.641 8.190 -0.292 0.071 0.465 86 R N 1.537 121.328 120.500 -1.182 0.000 2.296 86 R HA -0.088 1.800 4.340 -4.086 0.000 0.323 86 R C -0.903 174.796 176.300 -1.001 0.000 1.067 86 R CA 0.886 55.936 56.100 -1.751 0.000 0.946 86 R CB -0.053 29.812 30.300 -0.725 0.000 0.991 86 R HN -0.210 7.652 8.270 -0.680 0.000 0.448 87 D N 2.308 122.144 120.400 -0.939 0.000 2.797 87 D HA 0.150 4.653 4.640 -0.228 0.000 0.151 87 D C -1.138 175.165 176.300 0.005 0.000 1.472 87 D CA 0.633 54.462 54.000 -0.285 0.000 1.553 87 D CB 2.669 43.353 40.800 -0.192 0.000 1.590 87 D HN 0.234 7.678 8.370 -1.542 0.000 0.217 88 T N 1.080 115.743 114.554 0.181 0.000 2.841 88 T HA 0.274 4.752 4.350 0.213 0.000 0.285 88 T C -1.213 173.716 174.700 0.381 0.000 0.991 88 T CA -0.874 61.375 62.100 0.248 0.000 0.966 88 T CB 1.873 70.831 68.868 0.149 0.000 0.962 88 T HN -0.084 8.263 8.240 0.179 0.000 0.438 89 K N 7.637 128.204 120.400 0.279 0.000 2.248 89 K HA 0.403 4.954 4.320 0.064 -0.193 0.281 89 K C -0.336 176.295 176.600 0.052 0.000 1.054 89 K CA -0.343 56.001 56.287 0.096 0.000 0.903 89 K CB 0.763 33.242 32.500 -0.036 0.000 1.077 89 K HN 0.330 8.723 8.250 0.238 0.000 0.474 90 I N -0.319 120.275 120.570 0.040 0.000 2.740 90 I HA 0.456 4.655 4.170 0.048 0.000 0.303 90 I C -1.104 175.019 176.117 0.010 0.000 1.044 90 I CA -2.390 58.949 61.300 0.065 0.000 1.064 90 I CB 4.103 42.199 38.000 0.160 0.000 1.249 90 I HN 0.418 8.636 8.210 0.013 0.000 0.433 91 E N 3.669 123.883 120.200 0.023 0.000 2.452 91 E HA -0.123 4.201 4.350 -0.044 0.000 0.261 91 E C 1.215 177.839 176.600 0.039 0.000 0.987 91 E CA 0.469 56.870 56.400 0.002 0.000 0.926 91 E CB -0.138 29.571 29.700 0.014 0.000 0.934 91 E HN 0.242 8.624 8.360 0.037 0.000 0.452 92 V N 1.346 121.246 119.914 -0.024 0.000 2.453 92 V HA -0.469 3.651 4.120 0.001 0.000 0.252 92 V C 1.518 177.686 176.094 0.122 0.000 1.068 92 V CA 4.206 66.516 62.300 0.016 0.000 1.070 92 V CB -0.980 30.812 31.823 -0.053 0.000 0.664 92 V HN 0.577 8.726 8.190 -0.069 0.000 0.461 93 A N 0.269 123.131 122.820 0.070 0.000 1.835 93 A HA -0.352 4.003 4.320 0.058 0.000 0.215 93 A C 2.461 180.094 177.584 0.082 0.000 1.199 93 A CA 3.156 55.231 52.037 0.063 0.000 0.615 93 A CB -0.986 18.034 19.000 0.034 0.000 0.838 93 A HN -0.106 8.041 8.150 0.038 0.026 0.444 94 Q N -0.768 119.083 119.800 0.084 0.000 2.226 94 Q HA -0.283 4.084 4.340 0.045 0.000 0.204 94 Q C 2.036 178.097 176.000 0.102 0.000 0.975 94 Q CA 2.427 58.275 55.803 0.075 0.000 0.866 94 Q CB -0.632 28.148 28.738 0.068 0.000 0.915 94 Q HN 0.037 8.352 8.270 0.074 0.000 0.440 95 F N 2.008 121.954 119.950 -0.008 0.000 2.051 95 F HA -0.395 4.131 4.527 -0.001 0.000 0.296 95 F C 1.810 177.606 175.800 -0.007 0.000 1.122 95 F CA 3.929 61.925 58.000 -0.007 0.000 1.201 95 F CB 0.016 39.007 39.000 -0.015 0.000 0.978 95 F HN 0.212 8.549 8.300 0.272 0.126 0.472 96 V N -1.258 118.738 119.914 0.137 0.000 2.255 96 V HA -0.744 3.379 4.120 0.004 0.000 0.247 96 V C 1.875 177.947 176.094 -0.037 0.000 1.051 96 V CA 4.644 66.965 62.300 0.035 0.000 1.018 96 V CB -0.400 31.468 31.823 0.074 0.000 0.641 96 V HN 0.266 8.606 8.190 0.249 0.000 0.445 97 K N -0.751 119.643 120.400 -0.011 0.000 2.074 97 K HA -0.400 3.909 4.320 -0.020 0.000 0.209 97 K C 2.644 179.212 176.600 -0.054 0.000 1.048 97 K CA 3.782 60.055 56.287 -0.023 0.000 0.926 97 K CB -0.457 32.040 32.500 -0.004 0.000 0.713 97 K HN -0.392 7.872 8.250 0.023 0.000 0.444 98 D N -0.405 119.941 120.400 -0.091 0.000 2.144 98 D HA -0.180 4.417 4.640 -0.071 0.000 0.200 98 D C 1.991 178.200 176.300 -0.152 0.000 0.978 98 D CA 3.130 57.058 54.000 -0.120 0.000 0.833 98 D CB -0.167 40.538 40.800 -0.159 0.000 0.961 98 D HN -0.349 7.867 8.370 -0.088 0.101 0.470 99 L N 0.935 122.026 121.223 -0.220 0.000 2.046 99 L HA -0.224 3.963 4.340 -0.256 0.000 0.208 99 L C 1.314 178.121 176.870 -0.106 0.000 1.077 99 L CA 3.171 57.886 54.840 -0.209 0.000 0.747 99 L CB -0.049 41.876 42.059 -0.223 0.000 0.896 99 L HN -0.338 7.631 8.230 -0.247 0.113 0.432 100 L N -1.731 119.447 121.223 -0.075 0.000 2.141 100 L HA -0.222 4.093 4.340 -0.043 0.000 0.209 100 L C 1.348 178.198 176.870 -0.034 0.000 1.094 100 L CA 2.628 57.441 54.840 -0.046 0.000 0.763 100 L CB -0.647 41.390 42.059 -0.036 0.000 0.908 100 L HN -0.088 7.991 8.230 -0.081 0.102 0.437 101 L N 0.243 121.446 121.223 -0.033 0.000 1.932 101 L HA -0.489 3.837 4.340 -0.024 0.000 0.217 101 L C 1.474 178.340 176.870 -0.007 0.000 1.077 101 L CA 3.841 58.669 54.840 -0.020 0.000 0.765 101 L CB -1.409 40.639 42.059 -0.018 0.000 0.888 101 L HN -0.169 7.909 8.230 -0.047 0.124 0.433 102 H N -0.697 118.314 119.070 -0.099 0.000 2.353 102 H HA -0.314 4.199 4.556 -0.072 0.000 0.300 102 H C 2.467 177.732 175.328 -0.105 0.000 1.090 102 H CA 3.896 59.882 56.048 -0.104 0.000 1.327 102 H CB 0.333 30.009 29.762 -0.143 0.000 1.383 102 H HN -0.460 7.859 8.280 0.065 0.000 0.508 103 L N -2.123 119.140 121.223 0.065 0.000 1.989 103 L HA -0.451 3.921 4.340 0.053 0.000 0.211 103 L C 1.697 178.587 176.870 0.033 0.000 1.071 103 L CA 3.375 58.232 54.840 0.028 0.000 0.749 103 L CB -0.166 41.881 42.059 -0.020 0.000 0.890 103 L HN -0.033 8.224 8.230 0.045 0.000 0.431 104 K N -1.936 118.464 120.400 -0.001 0.000 2.097 104 K HA -0.375 3.963 4.320 0.029 0.000 0.206 104 K C 2.341 178.943 176.600 0.003 0.000 1.049 104 K CA 3.271 59.562 56.287 0.006 0.000 0.933 104 K CB -0.596 31.893 32.500 -0.018 0.000 0.717 104 K HN -0.006 8.235 8.250 -0.015 0.000 0.442 105 K N -0.608 119.757 120.400 -0.058 0.000 2.209 105 K HA -0.256 4.032 4.320 -0.053 0.000 0.204 105 K C 2.832 179.370 176.600 -0.104 0.000 1.048 105 K CA 2.899 59.130 56.287 -0.094 0.000 0.940 105 K CB -0.206 32.203 32.500 -0.152 0.000 0.729 105 K HN -0.461 7.745 8.250 -0.073 0.000 0.451 106 L N 0.602 121.753 121.223 -0.120 0.000 2.062 106 L HA -0.223 4.054 4.340 -0.105 0.000 0.202 106 L C 1.206 178.116 176.870 0.065 0.000 1.079 106 L CA 3.242 58.045 54.840 -0.061 0.000 0.755 106 L CB 0.034 42.075 42.059 -0.031 0.000 0.913 106 L HN -0.251 7.763 8.230 -0.127 0.139 0.445 107 F N -1.922 118.031 119.950 0.005 0.000 2.307 107 F HA -0.407 4.159 4.527 0.065 0.000 0.301 107 F C 2.271 178.066 175.800 -0.009 0.000 1.076 107 F CA 3.632 61.627 58.000 -0.008 0.000 1.383 107 F CB 0.218 39.160 39.000 -0.097 0.000 1.055 107 F HN -0.090 8.361 8.300 0.251 0.000 0.526 108 R N -1.945 118.657 120.500 0.170 0.000 2.090 108 R HA -0.147 4.271 4.340 0.129 0.000 0.219 108 R C 1.755 178.085 176.300 0.050 0.000 1.100 108 R CA 1.967 58.126 56.100 0.099 0.000 0.991 108 R CB 0.082 30.414 30.300 0.054 0.000 0.893 108 R HN -0.370 7.941 8.270 0.136 0.041 0.443 109 E N -3.894 116.318 120.200 0.019 0.000 2.204 109 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 109 E C 0.963 177.564 176.600 0.002 0.000 0.990 109 E CA 1.464 57.862 56.400 -0.003 0.000 0.821 109 E CB 0.605 30.286 29.700 -0.032 0.000 0.750 109 E HN -0.374 7.882 8.360 0.013 0.112 0.477 110 G N -2.202 106.606 108.800 0.013 0.000 2.159 110 G HA2 -0.299 3.686 3.960 0.042 0.000 0.227 110 G HA3 -0.299 3.665 3.960 0.008 0.000 0.227 110 G C -0.303 174.581 174.900 -0.027 0.000 0.986 110 G CA 0.134 45.242 45.100 0.014 0.000 0.651 110 G HN 0.036 8.307 8.290 0.024 0.033 0.523 111 R N -0.904 119.573 120.500 -0.039 0.000 3.039 111 R HA 0.276 4.538 4.340 -0.129 0.000 0.336 111 R C -0.537 175.706 176.300 -0.095 0.000 1.258 111 R CA -1.379 54.670 56.100 -0.084 0.000 1.125 111 R CB -0.643 29.622 30.300 -0.058 0.000 1.427 111 R HN -0.582 7.630 8.270 -0.020 0.045 0.588 112 F N -2.900 116.898 119.950 -0.254 0.000 2.270 112 F HA -0.013 4.374 4.527 -0.234 0.000 0.295 112 F C -0.053 175.534 175.800 -0.355 0.000 1.087 112 F CA -0.770 57.005 58.000 -0.375 0.000 1.365 112 F CB 0.853 39.387 39.000 -0.777 0.000 1.056 112 F HN -0.395 7.793 8.300 -0.048 0.084 0.506 113 N N 0.000 117.858 118.700 -1.404 0.000 1.763 113 N HA 0.000 4.178 4.740 -0.937 0.000 0.220 113 N CA 0.000 52.414 53.050 -1.060 0.000 0.885 113 N CB 0.000 38.222 38.487 -0.442 0.000 1.341 113 N HN 0.000 7.604 8.380 -1.293 0.000 0.667