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 3ogo_1_F DATA FIRST_RESID 2 DATA SEQUENCE QVQLVESGGA LVQPGGSLRL SCAASGFPVN RYSMRWYRQA PGKEREWVAG DATA SEQUENCE MSSAGDRSSY EDSVKGRFTI SRDDARNTVY LQMNSLKPED TAVYYCNVNV DATA SEQUENCE GFEYWGQGTQ VTVSS 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 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 2 Q C 0.000 175.955 176.000 -0.076 0.000 1.003 2 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 2 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 3 V N 2.831 122.623 119.914 -0.203 0.000 2.686 3 V HA 0.592 4.712 4.120 0.001 0.000 0.295 3 V C -0.875 175.055 176.094 -0.273 0.000 1.055 3 V CA 0.546 62.671 62.300 -0.291 0.000 1.050 3 V CB 1.478 32.912 31.823 -0.648 0.000 0.984 3 V HN 0.875 9.065 8.190 -0.000 0.000 0.482 4 Q N 4.357 124.105 119.800 -0.086 0.000 2.352 4 Q HA 0.569 4.909 4.340 0.001 0.000 0.270 4 Q C -2.189 173.832 176.000 0.036 0.000 1.006 4 Q CA -0.757 55.041 55.803 -0.009 0.000 0.880 4 Q CB 2.202 30.940 28.738 -0.000 0.000 1.392 4 Q HN 0.923 9.193 8.270 -0.000 0.000 0.401 5 L N 2.891 124.154 121.223 0.067 0.000 2.385 5 L HA 0.726 5.066 4.340 0.001 0.000 0.273 5 L C -1.027 175.879 176.870 0.060 0.000 0.990 5 L CA -1.057 53.818 54.840 0.058 0.000 0.821 5 L CB 2.255 44.358 42.059 0.073 0.000 1.279 5 L HN 0.380 8.610 8.230 -0.000 0.000 0.412 6 V N 1.936 121.868 119.914 0.030 0.000 2.445 6 V HA 0.266 4.386 4.120 0.001 0.000 0.283 6 V C -0.456 175.668 176.094 0.050 0.000 1.014 6 V CA -0.754 61.573 62.300 0.044 0.000 0.852 6 V CB 1.510 33.350 31.823 0.029 0.000 1.021 6 V HN 0.688 8.878 8.190 -0.000 0.000 0.435 7 E N 2.556 122.805 120.200 0.081 0.000 2.349 7 E HA 0.733 5.084 4.350 0.001 0.000 0.265 7 E C 0.076 176.746 176.600 0.115 0.000 1.064 7 E CA -0.127 56.359 56.400 0.142 0.000 0.886 7 E CB 1.244 31.072 29.700 0.213 0.000 1.036 7 E HN 0.835 9.195 8.360 -0.000 0.000 0.413 8 S N -0.456 115.324 115.700 0.134 0.000 2.588 8 S HA 0.746 5.217 4.470 0.001 0.000 0.269 8 S C 0.458 175.098 174.600 0.065 0.000 1.157 8 S CA -0.566 57.681 58.200 0.078 0.000 0.824 8 S CB 1.669 64.903 63.200 0.057 0.000 1.126 8 S HN 0.908 9.218 8.310 -0.000 0.000 0.464 9 G N -0.359 108.454 108.800 0.020 0.000 2.229 9 G HA2 0.108 4.069 3.960 0.001 0.000 0.189 9 G HA3 0.108 4.069 3.960 0.001 0.000 0.189 9 G C 0.561 175.424 174.900 -0.062 0.000 1.000 9 G CA -0.022 45.067 45.100 -0.019 0.000 0.663 9 G HN 1.500 9.790 8.290 -0.000 0.000 0.493 10 G N 0.211 108.981 108.800 -0.049 0.000 2.554 10 G HA2 0.714 4.674 3.960 0.001 0.000 0.238 10 G HA3 0.714 4.674 3.960 0.001 0.000 0.238 10 G C 0.198 175.065 174.900 -0.054 0.000 1.259 10 G CA 1.207 46.266 45.100 -0.069 0.000 0.843 10 G HN 1.799 10.089 8.290 -0.000 0.000 0.582 11 A N 0.500 123.283 122.820 -0.061 0.000 2.515 11 A HA 0.552 4.873 4.320 0.001 0.000 0.292 11 A C -1.277 176.285 177.584 -0.036 0.000 1.065 11 A CA -0.709 51.303 52.037 -0.042 0.000 0.641 11 A CB 0.941 19.913 19.000 -0.046 0.000 1.306 11 A HN 1.588 9.738 8.150 -0.000 0.000 0.441 12 L N 1.360 122.569 121.223 -0.023 0.000 2.319 12 L HA 0.686 5.027 4.340 0.001 0.000 0.280 12 L C -0.044 176.812 176.870 -0.024 0.000 1.099 12 L CA 0.150 54.980 54.840 -0.016 0.000 0.828 12 L CB 1.076 43.130 42.059 -0.008 0.000 1.150 12 L HN 1.601 9.831 8.230 -0.000 0.000 0.442 13 V N 3.500 123.400 119.914 -0.024 0.000 3.007 13 V HA 0.588 4.708 4.120 0.001 0.000 0.311 13 V C -0.631 175.454 176.094 -0.015 0.000 1.120 13 V CA -0.771 61.513 62.300 -0.027 0.000 0.980 13 V CB 2.034 33.831 31.823 -0.044 0.000 1.033 13 V HN 0.878 9.068 8.190 -0.000 0.000 0.429 14 Q N 2.692 122.484 119.800 -0.013 0.000 2.306 14 Q HA 0.449 4.790 4.340 0.001 0.000 0.241 14 Q C -2.472 173.526 176.000 -0.004 0.000 0.948 14 Q CA -1.762 54.037 55.803 -0.006 0.000 0.886 14 Q CB 0.992 29.726 28.738 -0.007 0.000 1.227 14 Q HN 0.606 8.876 8.270 -0.000 0.000 0.457 15 P HA -0.112 4.308 4.420 -0.000 0.000 0.264 15 P C 0.500 177.801 177.300 0.002 0.000 1.179 15 P CA 1.269 64.372 63.100 0.006 0.000 0.763 15 P CB 0.278 31.982 31.700 0.007 0.000 0.806 16 G N 1.461 110.264 108.800 0.005 0.000 2.205 16 G HA2 -0.192 3.769 3.960 0.001 0.000 0.261 16 G HA3 -0.192 3.769 3.960 0.001 0.000 0.261 16 G C 0.688 175.584 174.900 -0.007 0.000 0.980 16 G CA -0.009 45.091 45.100 -0.000 0.000 0.632 16 G HN 0.901 9.191 8.290 -0.000 0.000 0.533 17 G N -0.412 108.381 108.800 -0.011 0.000 2.651 17 G HA2 0.568 4.528 3.960 0.001 0.000 0.260 17 G HA3 0.568 4.528 3.960 0.001 0.000 0.260 17 G C 0.074 174.953 174.900 -0.036 0.000 1.216 17 G CA 0.810 45.895 45.100 -0.025 0.000 0.913 17 G HN 0.983 9.273 8.290 -0.000 0.000 0.535 18 S N -1.287 114.381 115.700 -0.054 0.000 2.568 18 S HA 0.722 5.193 4.470 0.001 0.000 0.293 18 S C -1.163 173.371 174.600 -0.109 0.000 1.089 18 S CA -0.447 57.705 58.200 -0.080 0.000 0.945 18 S CB 1.872 65.030 63.200 -0.070 0.000 1.077 18 S HN 0.647 8.957 8.310 -0.000 0.000 0.485 19 L N 1.510 122.636 121.223 -0.161 0.000 2.556 19 L HA 0.589 4.929 4.340 0.001 0.000 0.257 19 L C -1.493 175.231 176.870 -0.243 0.000 0.955 19 L CA -0.284 54.443 54.840 -0.189 0.000 0.850 19 L CB 1.888 43.817 42.059 -0.217 0.000 1.398 19 L HN 0.658 8.888 8.230 -0.000 0.000 0.412 20 R N 4.736 125.117 120.500 -0.199 0.000 2.412 20 R HA 0.526 4.866 4.340 0.001 0.000 0.304 20 R C -1.495 174.712 176.300 -0.154 0.000 1.066 20 R CA -0.552 55.433 56.100 -0.190 0.000 0.923 20 R CB 0.705 30.933 30.300 -0.121 0.000 1.156 20 R HN 0.752 9.022 8.270 -0.000 0.000 0.513 21 L N 2.235 123.294 121.223 -0.272 0.000 2.453 21 L HA 0.350 4.690 4.340 0.001 0.000 0.261 21 L C 0.740 177.629 176.870 0.032 0.000 1.179 21 L CA -0.107 54.607 54.840 -0.210 0.000 0.813 21 L CB 1.189 42.916 42.059 -0.553 0.000 1.110 21 L HN 0.661 8.891 8.230 -0.000 0.000 0.466 22 S N 0.461 116.281 115.700 0.200 0.000 2.607 22 S HA 0.603 5.073 4.470 0.001 0.000 0.273 22 S C -1.149 173.620 174.600 0.281 0.000 1.148 22 S CA -0.881 57.466 58.200 0.245 0.000 0.833 22 S CB 1.967 65.260 63.200 0.154 0.000 1.130 22 S HN 0.775 9.085 8.310 -0.000 0.000 0.470 23 C N 1.974 121.345 119.300 0.119 0.000 2.551 23 C HA 0.848 5.309 4.460 0.001 0.000 0.332 23 C C -0.058 174.886 174.990 -0.077 0.000 1.139 23 C CA 0.145 59.177 59.018 0.023 0.000 1.328 23 C CB 0.095 27.769 27.740 -0.110 0.000 1.903 23 C HN 1.359 9.589 8.230 -0.000 0.000 0.459 24 A N 4.548 127.334 122.820 -0.056 0.000 2.252 24 A HA 0.789 5.110 4.320 0.001 0.000 0.309 24 A C 0.211 177.736 177.584 -0.100 0.000 1.285 24 A CA 0.173 52.159 52.037 -0.085 0.000 0.900 24 A CB 0.463 19.431 19.000 -0.053 0.000 1.157 24 A HN 1.884 10.034 8.150 -0.000 0.000 0.536 25 A N 2.720 125.438 122.820 -0.170 0.000 2.312 25 A HA 0.797 5.117 4.320 0.001 0.000 0.326 25 A C 0.262 177.654 177.584 -0.321 0.000 1.172 25 A CA -0.066 51.819 52.037 -0.253 0.000 0.821 25 A CB 0.676 19.412 19.000 -0.440 0.000 1.166 25 A HN 1.643 9.793 8.150 -0.000 0.000 0.493 26 S N 0.263 115.805 115.700 -0.264 0.000 2.549 26 S HA 0.793 5.263 4.470 0.001 0.000 0.280 26 S C 0.461 174.964 174.600 -0.163 0.000 1.109 26 S CA -0.099 57.969 58.200 -0.221 0.000 0.905 26 S CB 1.545 64.678 63.200 -0.111 0.000 1.081 26 S HN 2.522 10.832 8.310 -0.000 0.000 0.477 27 G N 0.332 109.056 108.800 -0.126 0.000 2.195 27 G HA2 -0.054 3.906 3.960 0.001 0.000 0.224 27 G HA3 -0.054 3.906 3.960 0.001 0.000 0.224 27 G C -0.251 174.716 174.900 0.113 0.000 0.990 27 G CA 0.231 45.330 45.100 -0.002 0.000 0.639 27 G HN 1.893 10.183 8.290 -0.000 0.000 0.514 28 F N -1.497 118.385 119.950 -0.113 0.000 2.719 28 F HA 0.749 5.277 4.527 0.000 0.000 0.309 28 F C -3.053 172.747 175.800 -0.001 0.000 1.138 28 F CA -2.757 55.202 58.000 -0.068 0.000 0.943 28 F CB 0.524 39.397 39.000 -0.212 0.000 1.304 28 F HN -0.019 8.281 8.300 -0.000 0.000 0.445 29 P HA 0.204 4.624 4.420 -0.000 0.000 0.282 29 P C 0.457 177.860 177.300 0.171 0.000 1.274 29 P CA -0.196 62.937 63.100 0.055 0.000 0.770 29 P CB 1.763 33.540 31.700 0.128 0.000 0.867 30 V N 2.591 122.469 119.914 -0.060 0.000 3.241 30 V HA -0.139 3.982 4.120 0.001 0.000 0.269 30 V C 1.241 177.436 176.094 0.168 0.000 1.151 30 V CA 1.586 63.928 62.300 0.070 0.000 1.158 30 V CB -1.060 30.716 31.823 -0.078 0.000 0.764 30 V HN 0.631 8.821 8.190 -0.000 0.000 0.508 31 N N -0.609 118.168 118.700 0.127 0.000 2.321 31 N HA 0.100 4.840 4.740 0.001 0.000 0.242 31 N C 1.029 176.580 175.510 0.069 0.000 1.141 31 N CA -0.148 52.958 53.050 0.092 0.000 0.864 31 N CB 0.241 38.760 38.487 0.053 0.000 1.100 31 N HN 0.213 8.593 8.380 -0.000 0.000 0.510 32 R N -0.606 119.960 120.500 0.110 0.000 2.541 32 R HA 0.249 4.590 4.340 0.001 0.000 0.332 32 R C -0.898 175.158 176.300 -0.406 0.000 0.951 32 R CA -0.041 55.990 56.100 -0.115 0.000 1.136 32 R CB 0.323 30.553 30.300 -0.116 0.000 1.449 32 R HN 0.192 8.462 8.270 -0.000 0.000 0.531 33 Y N 0.004 120.351 120.300 0.079 0.000 2.534 33 Y HA 0.242 4.792 4.550 0.001 0.000 0.345 33 Y C 0.224 176.146 175.900 0.037 0.000 1.031 33 Y CA -1.109 57.009 58.100 0.030 0.000 1.022 33 Y CB 1.703 40.150 38.460 -0.022 0.000 1.292 33 Y HN -0.125 8.155 8.280 -0.000 0.000 0.459 34 S N 3.557 119.345 115.700 0.147 0.000 2.531 34 S HA 0.478 4.948 4.470 0.001 0.000 0.279 34 S C -0.366 174.297 174.600 0.106 0.000 1.305 34 S CA -0.598 57.663 58.200 0.102 0.000 1.058 34 S CB 0.208 63.440 63.200 0.053 0.000 0.899 34 S HN 0.472 8.782 8.310 -0.000 0.000 0.493 35 M N 2.846 122.511 119.600 0.108 0.000 2.436 35 M HA 0.537 5.017 4.480 0.001 0.000 0.331 35 M C -0.016 176.340 176.300 0.093 0.000 1.135 35 M CA -0.255 55.089 55.300 0.073 0.000 0.987 35 M CB 1.820 34.464 32.600 0.073 0.000 1.687 35 M HN 0.757 9.047 8.290 -0.000 0.000 0.445 36 R N 0.553 121.090 120.500 0.063 0.000 2.808 36 R HA 0.625 4.965 4.340 0.001 0.000 0.272 36 R C -1.863 174.516 176.300 0.132 0.000 0.995 36 R CA -0.522 55.703 56.100 0.209 0.000 0.917 36 R CB 2.493 32.990 30.300 0.328 0.000 1.217 36 R HN 0.635 8.905 8.270 -0.000 0.000 0.471 37 W N 1.258 122.685 121.300 0.211 0.000 2.632 37 W HA 0.458 5.118 4.660 0.000 0.000 0.328 37 W C -0.712 175.918 176.519 0.186 0.000 1.044 37 W CA -0.188 57.313 57.345 0.261 0.000 1.225 37 W CB 1.087 30.669 29.460 0.203 0.000 1.396 37 W HN 0.410 8.590 8.180 -0.000 0.000 0.499 38 Y N 1.352 121.985 120.300 0.556 0.000 2.630 38 Y HA 0.705 5.256 4.550 0.000 0.000 0.337 38 Y C 0.037 176.101 175.900 0.273 0.000 1.051 38 Y CA -1.460 56.890 58.100 0.416 0.000 1.121 38 Y CB 2.082 40.854 38.460 0.521 0.000 1.299 38 Y HN 0.329 8.609 8.280 -0.000 0.000 0.498 39 R N 0.461 121.100 120.500 0.231 0.000 2.626 39 R HA 0.540 4.880 4.340 0.001 0.000 0.274 39 R C -1.911 174.414 176.300 0.040 0.000 1.031 39 R CA -1.105 54.924 56.100 -0.118 0.000 0.898 39 R CB 1.817 31.655 30.300 -0.770 0.000 1.222 39 R HN 0.598 8.868 8.270 -0.000 0.000 0.455 40 Q N 2.416 122.266 119.800 0.084 0.000 2.320 40 Q HA 0.606 4.946 4.340 0.001 0.000 0.268 40 Q C -0.885 175.148 176.000 0.055 0.000 1.023 40 Q CA -0.621 55.231 55.803 0.082 0.000 0.744 40 Q CB 1.968 30.769 28.738 0.105 0.000 1.246 40 Q HN 0.865 9.135 8.270 -0.000 0.000 0.462 41 A N 4.546 127.386 122.820 0.033 0.000 2.325 41 A HA 0.546 4.867 4.320 0.001 0.000 0.260 41 A C -2.273 175.333 177.584 0.037 0.000 1.133 41 A CA -1.013 51.046 52.037 0.037 0.000 0.801 41 A CB -0.346 18.674 19.000 0.033 0.000 1.092 41 A HN 0.653 8.803 8.150 -0.000 0.000 0.504 42 P HA 0.364 4.784 4.420 -0.000 0.000 0.282 42 P C 0.360 177.672 177.300 0.019 0.000 1.262 42 P CA 1.153 64.270 63.100 0.028 0.000 0.773 42 P CB 0.681 32.397 31.700 0.027 0.000 0.879 43 G N 2.224 111.031 108.800 0.012 0.000 2.371 43 G HA2 -0.266 3.694 3.960 0.001 0.000 0.299 43 G HA3 -0.266 3.694 3.960 0.001 0.000 0.299 43 G C -0.162 174.743 174.900 0.008 0.000 1.014 43 G CA 0.149 45.253 45.100 0.006 0.000 1.097 43 G HN 0.592 8.882 8.290 -0.000 0.000 0.512 44 K N -0.820 119.585 120.400 0.008 0.000 2.509 44 K HA 0.359 4.680 4.320 0.001 0.000 0.266 44 K C -0.041 176.562 176.600 0.006 0.000 0.987 44 K CA -0.981 55.313 56.287 0.012 0.000 0.868 44 K CB 1.881 34.394 32.500 0.022 0.000 1.421 44 K HN 0.268 8.518 8.250 -0.000 0.000 0.444 45 E N 1.589 121.797 120.200 0.014 0.000 2.373 45 E HA 0.067 4.417 4.350 0.001 0.000 0.267 45 E C -0.335 176.282 176.600 0.028 0.000 1.032 45 E CA -0.152 56.255 56.400 0.010 0.000 0.889 45 E CB 0.963 30.679 29.700 0.028 0.000 0.984 45 E HN 0.202 8.562 8.360 -0.000 0.000 0.425 46 R N 2.199 122.694 120.500 -0.008 0.000 2.583 46 R HA -0.086 4.254 4.340 0.001 0.000 0.274 46 R C -0.129 176.297 176.300 0.209 0.000 0.998 46 R CA 0.761 56.879 56.100 0.030 0.000 1.081 46 R CB 0.378 30.578 30.300 -0.167 0.000 0.940 46 R HN 0.527 8.797 8.270 -0.000 0.000 0.413 47 E N 4.325 124.702 120.200 0.294 0.000 2.234 47 E HA 0.074 4.424 4.350 0.001 0.000 0.266 47 E C -1.522 175.273 176.600 0.326 0.000 0.877 47 E CA -0.931 55.642 56.400 0.289 0.000 0.758 47 E CB 0.751 30.535 29.700 0.140 0.000 1.170 47 E HN 0.553 8.913 8.360 -0.000 0.000 0.415 48 W N 5.530 126.846 121.300 0.026 0.000 2.216 48 W HA 0.252 4.912 4.660 0.001 0.000 0.326 48 W C -0.546 175.895 176.519 -0.131 0.000 1.319 48 W CA -0.065 57.037 57.345 -0.404 0.000 1.213 48 W CB 1.071 30.275 29.460 -0.427 0.000 1.171 48 W HN 0.391 8.571 8.180 -0.000 0.000 0.557 49 V N 4.468 123.737 119.914 -1.075 0.000 2.996 49 V HA 0.507 4.627 4.120 0.001 0.000 0.235 49 V C 0.618 176.075 176.094 -1.062 0.000 1.205 49 V CA 0.835 62.689 62.300 -0.744 0.000 1.225 49 V CB -0.235 31.540 31.823 -0.080 0.000 0.995 49 V HN 0.735 8.925 8.190 -0.000 0.000 0.484 50 A N -1.275 120.969 122.820 -0.960 0.000 2.599 50 A HA 0.854 5.174 4.320 0.001 0.000 0.290 50 A C -0.540 177.092 177.584 0.080 0.000 1.101 50 A CA 0.091 51.829 52.037 -0.499 0.000 0.674 50 A CB 1.510 20.449 19.000 -0.101 0.000 1.277 50 A HN 0.733 8.883 8.150 -0.000 0.000 0.419 51 G N -0.438 108.462 108.800 0.166 0.000 2.673 51 G HA2 0.714 4.675 3.960 0.001 0.000 0.292 51 G HA3 0.714 4.675 3.960 0.001 0.000 0.292 51 G C -0.919 174.050 174.900 0.115 0.000 1.450 51 G CA 0.042 45.309 45.100 0.278 0.000 0.837 51 G HN 1.835 10.125 8.290 -0.000 0.000 0.505 52 M N 0.269 119.942 119.600 0.122 0.000 2.518 52 M HA 0.741 5.221 4.480 0.001 0.000 0.300 52 M C 0.146 176.494 176.300 0.079 0.000 1.175 52 M CA -0.780 54.571 55.300 0.086 0.000 0.890 52 M CB 2.319 34.977 32.600 0.097 0.000 1.710 52 M HN 0.805 9.095 8.290 -0.000 0.000 0.453 53 S N 1.673 117.407 115.700 0.056 0.000 2.576 53 S HA 0.116 4.586 4.470 0.001 0.000 0.272 53 S C 1.095 175.721 174.600 0.043 0.000 1.352 53 S CA 0.027 58.249 58.200 0.038 0.000 1.021 53 S CB 0.684 63.898 63.200 0.024 0.000 0.887 53 S HN 0.993 9.303 8.310 -0.000 0.000 0.542 54 S N 2.047 117.761 115.700 0.022 0.000 2.372 54 S HA -0.219 4.251 4.470 0.001 0.000 0.227 54 S C 1.925 176.533 174.600 0.012 0.000 1.044 54 S CA 1.078 59.283 58.200 0.009 0.000 1.050 54 S CB -1.403 61.760 63.200 -0.062 0.000 0.901 54 S HN 1.263 9.573 8.310 -0.000 0.000 0.447 55 A N 0.800 123.624 122.820 0.005 0.000 2.168 55 A HA 0.477 4.797 4.320 0.001 0.000 0.215 55 A C 2.069 179.670 177.584 0.029 0.000 1.152 55 A CA 1.111 53.154 52.037 0.009 0.000 0.716 55 A CB -1.300 17.701 19.000 0.002 0.000 0.794 55 A HN 1.647 9.797 8.150 -0.000 0.000 0.465 56 G N 0.423 109.248 108.800 0.042 0.000 2.234 56 G HA2 -0.373 3.587 3.960 0.001 0.000 0.260 56 G HA3 -0.373 3.587 3.960 0.001 0.000 0.260 56 G C 0.648 175.581 174.900 0.055 0.000 0.987 56 G CA 1.000 46.134 45.100 0.057 0.000 0.625 56 G HN 0.784 9.074 8.290 -0.000 0.000 0.532 57 D N -0.005 120.420 120.400 0.042 0.000 2.348 57 D HA 0.098 4.739 4.640 0.001 0.000 0.216 57 D C 1.108 177.437 176.300 0.048 0.000 0.970 57 D CA 0.742 54.766 54.000 0.041 0.000 0.889 57 D CB 0.074 40.892 40.800 0.029 0.000 0.912 57 D HN 0.550 8.920 8.370 -0.000 0.000 0.524 58 R N -0.799 119.732 120.500 0.051 0.000 2.621 58 R HA 0.593 4.933 4.340 0.001 0.000 0.284 58 R C -1.295 175.040 176.300 0.058 0.000 0.998 58 R CA -0.486 55.647 56.100 0.056 0.000 0.895 58 R CB 2.497 32.822 30.300 0.042 0.000 1.195 58 R HN -0.157 8.113 8.270 -0.000 0.000 0.450 59 S N 0.560 116.301 115.700 0.067 0.000 2.526 59 S HA 0.654 5.124 4.470 0.001 0.000 0.293 59 S C -1.079 173.506 174.600 -0.025 0.000 1.092 59 S CA -0.760 57.445 58.200 0.007 0.000 0.980 59 S CB 2.073 65.301 63.200 0.047 0.000 1.048 59 S HN 0.496 8.806 8.310 -0.000 0.000 0.483 60 S N 1.422 117.030 115.700 -0.153 0.000 2.548 60 S HA 0.771 5.241 4.470 0.001 0.000 0.286 60 S C -1.653 172.814 174.600 -0.222 0.000 1.098 60 S CA -0.639 57.577 58.200 0.026 0.000 0.930 60 S CB 0.864 64.218 63.200 0.256 0.000 1.070 60 S HN 0.630 8.940 8.310 -0.000 0.000 0.480 61 Y N 0.676 121.098 120.300 0.204 0.000 2.553 61 Y HA 0.395 4.945 4.550 0.000 0.000 0.347 61 Y C 0.274 176.110 175.900 -0.106 0.000 1.019 61 Y CA -1.356 56.675 58.100 -0.116 0.000 1.032 61 Y CB 1.169 39.578 38.460 -0.085 0.000 1.284 61 Y HN 0.743 9.023 8.280 -0.000 0.000 0.466 62 E N 0.491 120.532 120.200 -0.266 0.000 2.373 62 E HA 0.086 4.437 4.350 0.001 0.000 0.263 62 E C -0.400 176.204 176.600 0.006 0.000 1.073 62 E CA -0.424 55.969 56.400 -0.011 0.000 0.894 62 E CB 0.862 30.506 29.700 -0.092 0.000 1.008 62 E HN 0.577 8.937 8.360 -0.000 0.000 0.420 63 D N 1.562 121.992 120.400 0.050 0.000 2.133 63 D HA -0.220 4.420 4.640 0.001 0.000 0.195 63 D C 1.950 178.217 176.300 -0.056 0.000 0.997 63 D CA 2.157 56.165 54.000 0.012 0.000 0.840 63 D CB -0.431 40.386 40.800 0.029 0.000 0.947 63 D HN 0.604 8.974 8.370 -0.000 0.000 0.452 64 S N 0.002 115.655 115.700 -0.077 0.000 2.507 64 S HA -0.079 4.392 4.470 0.001 0.000 0.235 64 S C 1.868 176.327 174.600 -0.236 0.000 0.988 64 S CA 1.062 59.190 58.200 -0.119 0.000 0.944 64 S CB -0.117 63.031 63.200 -0.087 0.000 0.762 64 S HN 0.260 8.570 8.310 -0.000 0.000 0.526 65 V N -2.724 116.994 119.914 -0.328 0.000 3.502 65 V HA 0.470 4.590 4.120 0.001 0.000 0.288 65 V C 0.369 176.182 176.094 -0.467 0.000 1.461 65 V CA -0.340 61.586 62.300 -0.625 0.000 1.029 65 V CB -0.704 30.441 31.823 -1.130 0.000 0.843 65 V HN 0.226 8.416 8.190 -0.000 0.000 0.438 66 K N 2.230 122.469 120.400 -0.268 0.000 2.473 66 K HA 0.363 4.684 4.320 0.001 0.000 0.277 66 K C 1.264 177.711 176.600 -0.256 0.000 1.052 66 K CA 1.654 57.794 56.287 -0.245 0.000 1.114 66 K CB -0.208 32.242 32.500 -0.084 0.000 0.869 66 K HN 1.109 9.359 8.250 -0.000 0.000 0.481 67 G N 3.967 112.576 108.800 -0.319 0.000 2.195 67 G HA2 -0.293 3.668 3.960 0.001 0.000 0.246 67 G HA3 -0.293 3.668 3.960 0.001 0.000 0.246 67 G C 0.836 175.641 174.900 -0.158 0.000 0.984 67 G CA 0.459 45.435 45.100 -0.205 0.000 0.633 67 G HN 0.654 8.944 8.290 -0.000 0.000 0.525 68 R N -1.367 119.029 120.500 -0.174 0.000 2.310 68 R HA 0.381 4.722 4.340 0.001 0.000 0.199 68 R C 0.208 176.653 176.300 0.243 0.000 0.891 68 R CA 0.126 56.217 56.100 -0.015 0.000 1.060 68 R CB 0.446 30.715 30.300 -0.052 0.000 1.188 68 R HN 0.246 8.516 8.270 -0.000 0.000 0.607 69 F N 1.053 120.875 119.950 -0.214 0.000 2.470 69 F HA 0.459 4.986 4.527 0.000 0.000 0.329 69 F C 0.247 175.919 175.800 -0.213 0.000 1.072 69 F CA -1.236 56.666 58.000 -0.165 0.000 0.989 69 F CB 1.862 40.822 39.000 -0.067 0.000 1.193 69 F HN -0.309 7.991 8.300 -0.000 0.000 0.481 70 T N 3.710 118.349 114.554 0.142 0.000 2.949 70 T HA 0.419 4.769 4.350 0.001 0.000 0.300 70 T C -0.437 174.417 174.700 0.257 0.000 0.988 70 T CA -0.365 61.852 62.100 0.195 0.000 0.993 70 T CB 1.348 70.263 68.868 0.079 0.000 0.984 70 T HN 0.477 8.717 8.240 -0.000 0.000 0.442 71 I N 3.603 124.423 120.570 0.416 0.000 2.532 71 I HA 0.683 4.853 4.170 0.001 0.000 0.292 71 I C 0.061 176.334 176.117 0.259 0.000 1.014 71 I CA 0.284 61.756 61.300 0.287 0.000 1.340 71 I CB 0.753 38.904 38.000 0.252 0.000 1.422 71 I HN 0.835 9.045 8.210 -0.000 0.000 0.528 72 S N 6.502 122.374 115.700 0.287 0.000 2.611 72 S HA 0.672 5.143 4.470 0.001 0.000 0.268 72 S C -1.090 173.716 174.600 0.343 0.000 1.156 72 S CA -1.104 57.257 58.200 0.268 0.000 0.817 72 S CB 1.935 65.263 63.200 0.214 0.000 1.122 72 S HN 0.918 9.228 8.310 -0.000 0.000 0.466 73 R N 0.049 120.723 120.500 0.290 0.000 2.707 73 R HA 0.641 4.981 4.340 0.001 0.000 0.272 73 R C -2.223 174.221 176.300 0.240 0.000 1.011 73 R CA -0.717 55.533 56.100 0.249 0.000 0.893 73 R CB 1.576 31.961 30.300 0.142 0.000 1.233 73 R HN 0.601 8.871 8.270 -0.000 0.000 0.464 74 D N 1.360 121.887 120.400 0.210 0.000 2.460 74 D HA 0.130 4.771 4.640 0.001 0.000 0.232 74 D C -0.253 176.090 176.300 0.070 0.000 1.079 74 D CA -0.319 53.783 54.000 0.169 0.000 0.864 74 D CB 1.385 42.330 40.800 0.243 0.000 1.048 74 D HN 0.487 8.857 8.370 -0.000 0.000 0.523 75 D N 2.830 123.265 120.400 0.059 0.000 2.106 75 D HA -0.194 4.447 4.640 0.001 0.000 0.191 75 D C 1.882 178.185 176.300 0.006 0.000 0.997 75 D CA 1.649 55.666 54.000 0.028 0.000 0.834 75 D CB -0.069 40.751 40.800 0.033 0.000 0.956 75 D HN 0.561 8.931 8.370 -0.000 0.000 0.448 76 A N 0.820 123.650 122.820 0.018 0.000 1.883 76 A HA -0.177 4.143 4.320 0.001 0.000 0.217 76 A C 2.061 179.642 177.584 -0.005 0.000 1.186 76 A CA 1.444 53.486 52.037 0.007 0.000 0.624 76 A CB -0.493 18.518 19.000 0.017 0.000 0.822 76 A HN 0.159 8.309 8.150 -0.000 0.000 0.444 77 R N -0.556 119.948 120.500 0.007 0.000 2.323 77 R HA 0.056 4.397 4.340 0.001 0.000 0.198 77 R C 0.055 176.322 176.300 -0.055 0.000 0.988 77 R CA 0.375 56.470 56.100 -0.009 0.000 1.041 77 R CB -0.495 29.821 30.300 0.027 0.000 0.926 77 R HN 0.657 8.927 8.270 -0.000 0.000 0.476 78 N N 1.332 119.989 118.700 -0.071 0.000 2.705 78 N HA -0.152 4.589 4.740 0.001 0.000 0.255 78 N C -1.265 174.149 175.510 -0.160 0.000 1.008 78 N CA 0.719 53.688 53.050 -0.136 0.000 0.742 78 N CB -0.237 38.136 38.487 -0.190 0.000 0.906 78 N HN 0.138 8.518 8.380 -0.000 0.000 0.541 79 T N -0.002 114.462 114.554 -0.151 0.000 2.876 79 T HA 0.536 4.886 4.350 0.001 0.000 0.289 79 T C -0.108 174.396 174.700 -0.326 0.000 1.014 79 T CA -0.514 61.430 62.100 -0.261 0.000 0.986 79 T CB 2.765 71.430 68.868 -0.338 0.000 1.021 79 T HN -0.023 8.217 8.240 -0.000 0.000 0.458 80 V N 2.892 122.625 119.914 -0.302 0.000 2.628 80 V HA 0.606 4.726 4.120 0.001 0.000 0.306 80 V C -1.320 174.715 176.094 -0.097 0.000 1.045 80 V CA -0.856 61.377 62.300 -0.113 0.000 0.905 80 V CB 1.384 33.235 31.823 0.046 0.000 0.997 80 V HN 0.814 9.004 8.190 -0.000 0.000 0.436 81 Y N 3.390 123.896 120.300 0.344 0.000 2.562 81 Y HA 0.769 5.319 4.550 0.000 0.000 0.343 81 Y C -0.408 175.560 175.900 0.112 0.000 1.025 81 Y CA -1.106 57.134 58.100 0.234 0.000 1.082 81 Y CB 1.938 40.453 38.460 0.091 0.000 1.264 81 Y HN 0.470 8.750 8.280 -0.000 0.000 0.478 82 L N 2.686 123.833 121.223 -0.126 0.000 2.427 82 L HA 0.462 4.802 4.340 0.001 0.000 0.264 82 L C -0.945 175.686 176.870 -0.398 0.000 0.989 82 L CA -0.640 53.912 54.840 -0.480 0.000 0.865 82 L CB 1.219 42.489 42.059 -1.314 0.000 1.209 82 L HN 0.654 8.884 8.230 -0.000 0.000 0.430 83 Q N 4.304 123.972 119.800 -0.221 0.000 2.304 83 Q HA 0.560 4.901 4.340 0.001 0.000 0.260 83 Q C -1.237 174.554 176.000 -0.348 0.000 0.965 83 Q CA 0.691 56.358 55.803 -0.227 0.000 0.898 83 Q CB 0.932 29.602 28.738 -0.113 0.000 1.196 83 Q HN 0.677 8.947 8.270 -0.000 0.000 0.402 84 M N 3.918 123.277 119.600 -0.402 0.000 2.326 84 M HA 0.515 4.995 4.480 0.001 0.000 0.306 84 M C -0.887 175.324 176.300 -0.149 0.000 1.054 84 M CA -0.732 54.297 55.300 -0.451 0.000 0.922 84 M CB 1.950 34.064 32.600 -0.809 0.000 1.632 84 M HN 0.590 8.880 8.290 -0.000 0.000 0.436 85 N N 0.207 118.919 118.700 0.021 0.000 2.405 85 N HA 0.417 5.157 4.740 0.001 0.000 0.285 85 N C -0.600 174.949 175.510 0.066 0.000 1.262 85 N CA -0.434 52.627 53.050 0.018 0.000 0.773 85 N CB 2.013 40.500 38.487 0.001 0.000 1.490 85 N HN 0.718 9.098 8.380 -0.000 0.000 0.486 86 S N -0.065 115.651 115.700 0.027 0.000 3.614 86 S HA -0.177 4.293 4.470 0.001 0.000 0.360 86 S C 0.245 174.877 174.600 0.054 0.000 1.023 86 S CA 0.158 58.374 58.200 0.027 0.000 1.114 86 S CB -1.628 61.581 63.200 0.013 0.000 0.907 86 S HN 0.390 8.700 8.310 -0.000 0.000 0.470 87 L N 0.806 122.064 121.223 0.059 0.000 2.540 87 L HA 0.083 4.424 4.340 0.001 0.000 0.276 87 L C 0.878 177.781 176.870 0.055 0.000 1.212 87 L CA 0.771 55.660 54.840 0.080 0.000 0.893 87 L CB 0.254 42.335 42.059 0.036 0.000 1.138 87 L HN 0.266 8.496 8.230 -0.000 0.000 0.491 88 K N 4.352 124.793 120.400 0.068 0.000 2.258 88 K HA 0.364 4.685 4.320 0.001 0.000 0.236 88 K C -1.780 174.852 176.600 0.054 0.000 1.008 88 K CA -1.668 54.645 56.287 0.044 0.000 0.869 88 K CB 1.093 33.610 32.500 0.029 0.000 1.171 88 K HN 0.150 8.400 8.250 -0.000 0.000 0.447 89 P HA -0.209 4.211 4.420 -0.000 0.000 0.218 89 P C 0.549 177.883 177.300 0.056 0.000 1.149 89 P CA 1.179 64.305 63.100 0.043 0.000 0.817 89 P CB 0.167 31.884 31.700 0.030 0.000 0.785 90 E N -0.738 119.494 120.200 0.053 0.000 2.516 90 E HA -0.119 4.231 4.350 0.001 0.000 0.199 90 E C 0.325 176.980 176.600 0.092 0.000 1.069 90 E CA 0.797 57.231 56.400 0.057 0.000 0.876 90 E CB -0.754 28.967 29.700 0.035 0.000 0.843 90 E HN 0.284 8.644 8.360 -0.000 0.000 0.530 91 D N 1.508 121.987 120.400 0.133 0.000 2.340 91 D HA 0.008 4.648 4.640 0.001 0.000 0.220 91 D C -0.061 176.406 176.300 0.278 0.000 1.039 91 D CA 0.323 54.470 54.000 0.244 0.000 0.866 91 D CB 0.074 41.056 40.800 0.303 0.000 0.913 91 D HN 0.036 8.406 8.370 -0.000 0.000 0.523 92 T N 1.423 116.081 114.554 0.173 0.000 2.867 92 T HA 0.437 4.788 4.350 0.001 0.000 0.297 92 T C 0.301 175.100 174.700 0.166 0.000 0.989 92 T CA 0.126 62.322 62.100 0.161 0.000 1.159 92 T CB 0.864 69.788 68.868 0.094 0.000 0.928 92 T HN 0.202 8.442 8.240 -0.000 0.000 0.538 93 A N 2.819 125.767 122.820 0.213 0.000 2.441 93 A HA 0.523 4.843 4.320 0.001 0.000 0.295 93 A C -1.139 176.554 177.584 0.182 0.000 0.992 93 A CA -0.898 51.215 52.037 0.126 0.000 0.603 93 A CB 0.495 19.475 19.000 -0.034 0.000 1.385 93 A HN 0.585 8.735 8.150 -0.000 0.000 0.470 94 V N 0.963 120.930 119.914 0.087 0.000 2.498 94 V HA 0.452 4.573 4.120 0.001 0.000 0.279 94 V C -0.948 175.141 176.094 -0.008 0.000 1.048 94 V CA 0.001 62.319 62.300 0.030 0.000 0.967 94 V CB 0.687 32.446 31.823 -0.107 0.000 0.988 94 V HN 0.645 8.835 8.190 -0.000 0.000 0.473 95 Y N 4.237 124.491 120.300 -0.077 0.000 2.331 95 Y HA 0.593 5.143 4.550 0.000 0.000 0.338 95 Y C -0.255 175.725 175.900 0.134 0.000 0.992 95 Y CA -0.710 57.488 58.100 0.162 0.000 1.121 95 Y CB 1.140 39.727 38.460 0.211 0.000 1.184 95 Y HN 0.527 8.807 8.280 -0.000 0.000 0.469 96 Y N 1.301 121.911 120.300 0.517 0.000 2.468 96 Y HA 0.534 5.084 4.550 0.000 0.000 0.342 96 Y C 0.062 176.168 175.900 0.344 0.000 1.021 96 Y CA -0.929 57.423 58.100 0.421 0.000 1.079 96 Y CB 1.527 40.227 38.460 0.399 0.000 1.226 96 Y HN 0.607 8.887 8.280 -0.000 0.000 0.460 97 C N 2.541 121.916 119.300 0.125 0.000 2.358 97 C HA 0.696 5.156 4.460 0.001 0.000 0.354 97 C C -0.511 174.457 174.990 -0.037 0.000 1.183 97 C CA -0.459 58.343 59.018 -0.360 0.000 2.150 97 C CB 0.426 27.658 27.740 -0.846 0.000 2.361 97 C HN 1.027 9.257 8.230 -0.000 0.000 0.535 98 N N 1.813 120.422 118.700 -0.152 0.000 2.369 98 N HA 0.673 5.414 4.740 0.001 0.000 0.287 98 N C -1.771 173.600 175.510 -0.231 0.000 1.067 98 N CA -0.425 52.450 53.050 -0.293 0.000 0.888 98 N CB 1.980 40.243 38.487 -0.373 0.000 1.616 98 N HN 0.668 9.048 8.380 -0.000 0.000 0.482 99 V N 2.570 122.310 119.914 -0.290 0.000 3.114 99 V HA 0.598 4.719 4.120 0.001 0.000 0.308 99 V C -1.525 174.399 176.094 -0.283 0.000 1.168 99 V CA -0.798 61.343 62.300 -0.266 0.000 1.015 99 V CB 2.251 33.851 31.823 -0.372 0.000 1.050 99 V HN 0.885 9.075 8.190 -0.000 0.000 0.433 100 N N 2.608 121.161 118.700 -0.245 0.000 2.626 100 N HA 0.570 5.310 4.740 0.001 0.000 0.249 100 N C -1.414 173.964 175.510 -0.220 0.000 1.021 100 N CA -0.302 52.642 53.050 -0.178 0.000 0.886 100 N CB 1.663 40.083 38.487 -0.112 0.000 1.149 100 N HN 0.659 9.039 8.380 -0.000 0.000 0.517 101 V N 3.298 123.031 119.914 -0.302 0.000 2.304 101 V HA 0.784 4.904 4.120 0.001 0.000 0.278 101 V C 0.992 177.042 176.094 -0.073 0.000 1.018 101 V CA 0.657 62.738 62.300 -0.365 0.000 0.814 101 V CB 0.178 31.424 31.823 -0.962 0.000 1.021 101 V HN 0.853 9.043 8.190 -0.000 0.000 0.440 102 G N 6.013 114.763 108.800 -0.083 0.000 5.431 102 G HA2 -0.311 3.649 3.960 0.001 0.000 0.322 102 G HA3 -0.311 3.649 3.960 0.001 0.000 0.322 102 G C -0.094 174.563 174.900 -0.405 0.000 1.370 102 G CA 0.983 45.963 45.100 -0.199 0.000 0.963 102 G HN 0.888 9.178 8.290 -0.000 0.000 0.797 103 F N 1.267 121.194 119.950 -0.040 0.000 2.535 103 F HA 0.692 5.219 4.527 0.001 0.000 0.367 103 F C 0.652 176.290 175.800 -0.271 0.000 1.096 103 F CA -0.291 57.602 58.000 -0.179 0.000 1.088 103 F CB 1.111 39.941 39.000 -0.285 0.000 1.387 103 F HN 0.344 8.644 8.300 -0.000 0.000 0.494 104 E N 0.195 120.320 120.200 -0.126 0.000 2.283 104 E HA 0.257 4.608 4.350 0.001 0.000 0.278 104 E C -1.884 174.403 176.600 -0.521 0.000 1.027 104 E CA -0.212 56.016 56.400 -0.287 0.000 0.843 104 E CB 0.649 30.192 29.700 -0.262 0.000 1.062 104 E HN 0.448 8.808 8.360 -0.000 0.000 0.401 105 Y N 2.674 122.756 120.300 -0.363 0.000 2.446 105 Y HA 0.413 4.964 4.550 0.001 0.000 0.345 105 Y C -0.845 174.810 175.900 -0.408 0.000 0.984 105 Y CA -0.668 57.270 58.100 -0.270 0.000 1.058 105 Y CB 1.262 39.612 38.460 -0.184 0.000 1.220 105 Y HN 0.502 8.782 8.280 -0.000 0.000 0.455 106 W N 0.681 122.031 121.300 0.084 0.000 2.761 106 W HA 0.676 5.337 4.660 0.001 0.000 0.340 106 W C 0.343 176.934 176.519 0.119 0.000 1.072 106 W CA -1.048 56.334 57.345 0.061 0.000 1.215 106 W CB 1.489 30.933 29.460 -0.027 0.000 1.420 106 W HN 0.705 8.885 8.180 -0.000 0.000 0.519 107 G N 1.063 110.110 108.800 0.412 0.000 2.621 107 G HA2 0.215 4.175 3.960 0.001 0.000 0.271 107 G HA3 0.215 4.175 3.960 0.001 0.000 0.271 107 G C 0.573 175.692 174.900 0.364 0.000 1.236 107 G CA -0.343 44.934 45.100 0.294 0.000 0.958 107 G HN 0.513 8.803 8.290 -0.000 0.000 0.512 108 Q N -0.440 119.499 119.800 0.232 0.000 2.425 108 Q HA 0.292 4.632 4.340 0.001 0.000 0.204 108 Q C 0.823 176.895 176.000 0.121 0.000 0.933 108 Q CA 0.853 56.780 55.803 0.206 0.000 0.939 108 Q CB -0.196 28.614 28.738 0.121 0.000 1.044 108 Q HN 1.846 10.116 8.270 -0.000 0.000 0.513 109 G N 0.061 108.865 108.800 0.007 0.000 2.662 109 G HA2 -0.080 3.880 3.960 0.001 0.000 0.686 109 G HA3 -0.080 3.880 3.960 0.001 0.000 0.686 109 G C -1.219 173.601 174.900 -0.133 0.000 1.271 109 G CA -0.267 44.623 45.100 -0.350 0.000 0.816 109 G HN 0.384 8.674 8.290 -0.000 0.000 0.608 110 T N -0.516 113.977 114.554 -0.101 0.000 2.952 110 T HA 0.588 4.939 4.350 0.001 0.000 0.305 110 T C -0.342 174.371 174.700 0.022 0.000 1.064 110 T CA -0.113 61.986 62.100 -0.002 0.000 1.008 110 T CB 1.758 70.662 68.868 0.060 0.000 1.078 110 T HN 1.048 9.288 8.240 -0.000 0.000 0.459 111 Q N 3.008 122.816 119.800 0.014 0.000 2.267 111 Q HA 0.627 4.968 4.340 0.001 0.000 0.255 111 Q C -1.397 174.624 176.000 0.034 0.000 0.923 111 Q CA -0.311 55.517 55.803 0.042 0.000 0.925 111 Q CB 1.056 29.809 28.738 0.024 0.000 1.195 111 Q HN 0.497 8.767 8.270 -0.000 0.000 0.417 112 V N 4.326 124.290 119.914 0.084 0.000 2.444 112 V HA 0.518 4.638 4.120 0.001 0.000 0.294 112 V C -0.712 175.420 176.094 0.063 0.000 1.022 112 V CA -0.639 61.669 62.300 0.014 0.000 0.850 112 V CB 1.989 33.747 31.823 -0.108 0.000 0.992 112 V HN 0.919 9.109 8.190 -0.000 0.000 0.426 113 T N 4.294 118.863 114.554 0.024 0.000 2.812 113 T HA 0.554 4.905 4.350 0.001 0.000 0.282 113 T C -0.488 174.225 174.700 0.021 0.000 0.990 113 T CA -0.451 61.670 62.100 0.034 0.000 0.960 113 T CB 1.689 70.572 68.868 0.024 0.000 0.948 113 T HN 0.293 8.533 8.240 -0.000 0.000 0.438 114 V N 4.036 123.970 119.914 0.034 0.000 2.304 114 V HA 0.749 4.869 4.120 0.001 0.000 0.278 114 V C -0.121 175.987 176.094 0.023 0.000 1.018 114 V CA -0.512 61.802 62.300 0.025 0.000 0.814 114 V CB 0.568 32.414 31.823 0.038 0.000 1.021 114 V HN 1.097 9.287 8.190 -0.000 0.000 0.440 115 S N 2.804 118.512 115.700 0.014 0.000 2.567 115 S HA 0.634 5.104 4.470 0.001 0.000 0.270 115 S C -0.360 174.244 174.600 0.006 0.000 1.152 115 S CA -0.659 57.548 58.200 0.012 0.000 0.835 115 S CB 1.738 64.946 63.200 0.014 0.000 1.115 115 S HN 0.556 8.866 8.310 -0.000 0.000 0.459 116 S N 0.000 115.703 115.700 0.006 0.000 2.498 116 S HA 0.000 4.470 4.470 0.001 0.000 0.327 116 S CA 0.000 58.202 58.200 0.003 0.000 1.107 116 S CB 0.000 63.202 63.200 0.003 0.000 0.593 116 S HN 0.000 8.310 8.310 -0.000 0.000 0.517