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 1vq6_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 K N -0.255 120.145 120.400 -0.000 0.000 2.352 2 K HA 0.233 4.553 4.320 0.000 0.000 0.194 2 K C 0.031 176.631 176.600 -0.001 0.000 1.038 2 K CA -0.141 56.146 56.287 -0.000 0.000 1.023 2 K CB -0.192 32.308 32.500 0.000 0.000 0.840 2 K HN 0.614 8.864 8.250 -0.000 0.000 0.519 3 Q N 2.130 121.929 119.800 -0.001 0.000 2.286 3 Q HA 0.073 4.413 4.340 0.000 0.000 0.267 3 Q C -2.048 173.951 176.000 -0.001 0.000 1.028 3 Q CA -1.705 54.097 55.803 -0.001 0.000 0.901 3 Q CB 0.906 29.644 28.738 -0.001 0.000 1.183 3 Q HN -0.005 8.265 8.270 -0.000 0.000 0.392 4 P HA -0.241 4.179 4.420 -0.000 0.000 0.215 4 P C 0.393 177.691 177.300 -0.002 0.000 1.163 4 P CA 1.353 64.452 63.100 -0.002 0.000 0.894 4 P CB 0.289 31.989 31.700 -0.001 0.000 0.791 5 D N -0.853 119.546 120.400 -0.002 0.000 2.123 5 D HA -0.161 4.479 4.640 0.000 0.000 0.196 5 D C 1.854 178.153 176.300 -0.003 0.000 0.992 5 D CA 1.217 55.215 54.000 -0.002 0.000 0.833 5 D CB -0.425 40.375 40.800 -0.002 0.000 0.954 5 D HN 0.213 8.583 8.370 -0.000 0.000 0.455 6 K N 0.043 120.441 120.400 -0.002 0.000 2.097 6 K HA -0.081 4.239 4.320 0.000 0.000 0.205 6 K C 2.144 178.742 176.600 -0.004 0.000 1.050 6 K CA 0.637 56.923 56.287 -0.003 0.000 0.938 6 K CB 0.034 32.533 32.500 -0.002 0.000 0.718 6 K HN 0.161 8.411 8.250 -0.000 0.000 0.442 7 Q N 0.829 120.626 119.800 -0.004 0.000 1.993 7 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 7 Q C 2.126 178.122 176.000 -0.007 0.000 0.984 7 Q CA 1.529 57.328 55.803 -0.005 0.000 0.837 7 Q CB -0.250 28.485 28.738 -0.004 0.000 0.902 7 Q HN 0.313 8.583 8.270 -0.000 0.000 0.423 8 R N 0.699 121.196 120.500 -0.006 0.000 2.105 8 R HA -0.136 4.204 4.340 0.000 0.000 0.239 8 R C 2.374 178.669 176.300 -0.008 0.000 1.135 8 R CA 1.357 57.453 56.100 -0.007 0.000 0.967 8 R CB -0.252 30.045 30.300 -0.005 0.000 0.861 8 R HN 0.197 8.467 8.270 -0.000 0.000 0.442 9 K N 1.142 121.538 120.400 -0.007 0.000 1.978 9 K HA -0.177 4.143 4.320 0.000 0.000 0.214 9 K C 2.252 178.846 176.600 -0.010 0.000 1.049 9 K CA 2.206 58.489 56.287 -0.007 0.000 0.939 9 K CB -0.165 32.332 32.500 -0.005 0.000 0.721 9 K HN 0.184 8.434 8.250 -0.000 0.000 0.441 10 S N 0.364 116.057 115.700 -0.010 0.000 2.402 10 S HA -0.248 4.222 4.470 0.000 0.000 0.233 10 S C 1.990 176.578 174.600 -0.020 0.000 1.030 10 S CA 1.488 59.679 58.200 -0.014 0.000 1.003 10 S CB -0.432 62.761 63.200 -0.012 0.000 0.813 10 S HN 0.452 8.762 8.310 -0.000 0.000 0.477 11 Q N 0.454 120.243 119.800 -0.019 0.000 2.083 11 Q HA 0.131 4.471 4.340 0.000 0.000 0.198 11 Q C 2.517 178.502 176.000 -0.024 0.000 0.969 11 Q CA 0.880 56.669 55.803 -0.023 0.000 0.838 11 Q CB -0.104 28.624 28.738 -0.018 0.000 0.900 11 Q HN 0.533 8.803 8.270 -0.000 0.000 0.436 12 R N 0.120 120.609 120.500 -0.018 0.000 2.236 12 R HA 0.054 4.394 4.340 0.000 0.000 0.208 12 R C 1.157 177.446 176.300 -0.018 0.000 1.036 12 R CA 0.604 56.694 56.100 -0.017 0.000 1.001 12 R CB 0.337 30.630 30.300 -0.012 0.000 0.896 12 R HN 0.057 8.327 8.270 -0.000 0.000 0.464 13 R N -0.501 119.988 120.500 -0.018 0.000 2.509 13 R HA 0.277 4.617 4.340 0.000 0.000 0.300 13 R C -0.233 176.055 176.300 -0.020 0.000 0.985 13 R CA -0.248 55.842 56.100 -0.015 0.000 1.092 13 R CB 1.298 31.593 30.300 -0.009 0.000 1.237 13 R HN -0.023 8.247 8.270 -0.000 0.000 0.546 14 A N 2.812 125.613 122.820 -0.032 0.000 2.511 14 A HA 0.266 4.586 4.320 0.000 0.000 0.242 14 A C -2.133 175.421 177.584 -0.049 0.000 1.069 14 A CA -0.964 51.044 52.037 -0.049 0.000 0.763 14 A CB -0.019 18.936 19.000 -0.074 0.000 1.001 14 A HN -0.056 8.094 8.150 -0.000 0.000 0.498 15 P HA 0.086 4.506 4.420 -0.000 0.000 0.269 15 P C 1.159 178.447 177.300 -0.021 0.000 1.215 15 P CA -0.397 62.715 63.100 0.020 0.000 0.780 15 P CB 0.441 32.219 31.700 0.129 0.000 0.898 16 L N 1.502 122.730 121.223 0.008 0.000 2.034 16 L HA -0.299 4.041 4.340 0.000 0.000 0.217 16 L C 2.521 179.309 176.870 -0.135 0.000 1.077 16 L CA 1.934 56.737 54.840 -0.060 0.000 0.769 16 L CB -0.933 41.110 42.059 -0.026 0.000 0.890 16 L HN 0.685 8.915 8.230 -0.000 0.000 0.435 17 H N -0.607 118.405 119.070 -0.098 0.000 2.491 17 H HA -0.116 4.440 4.556 0.000 0.000 0.290 17 H C 1.498 176.839 175.328 0.021 0.000 1.050 17 H CA 1.288 57.327 56.048 -0.014 0.000 1.309 17 H CB -0.291 29.525 29.762 0.090 0.000 1.392 17 H HN 0.505 8.785 8.280 -0.000 0.000 0.554 18 E N 0.502 120.323 120.200 -0.632 0.000 2.478 18 E HA 0.051 4.401 4.350 0.000 0.000 0.194 18 E C 1.888 178.358 176.600 -0.218 0.000 1.045 18 E CA -0.261 55.867 56.400 -0.454 0.000 0.868 18 E CB 0.322 29.762 29.700 -0.433 0.000 0.885 18 E HN 0.439 8.799 8.360 -0.000 0.000 0.505 19 R N -0.079 120.280 120.500 -0.235 0.000 2.200 19 R HA -0.008 4.332 4.340 0.000 0.000 0.208 19 R C 1.640 177.857 176.300 -0.138 0.000 1.033 19 R CA 0.410 56.403 56.100 -0.178 0.000 1.000 19 R CB -0.104 30.080 30.300 -0.193 0.000 0.906 19 R HN 0.311 8.581 8.270 -0.000 0.000 0.462 20 H N 2.250 121.291 119.070 -0.048 0.000 2.321 20 H HA -0.158 4.398 4.556 0.000 0.000 0.295 20 H C 1.817 177.126 175.328 -0.032 0.000 1.102 20 H CA 1.811 57.841 56.048 -0.030 0.000 1.266 20 H CB -0.049 29.701 29.762 -0.020 0.000 1.363 20 H HN 0.284 8.564 8.280 -0.000 0.000 0.492 21 K N 1.142 121.588 120.400 0.078 0.000 2.585 21 K HA -0.101 4.219 4.320 0.000 0.000 0.194 21 K C 1.279 177.885 176.600 0.010 0.000 1.037 21 K CA 1.059 57.364 56.287 0.031 0.000 0.964 21 K CB -0.002 32.502 32.500 0.006 0.000 0.787 21 K HN 0.366 8.616 8.250 -0.000 0.000 0.488 22 Q N 0.990 120.790 119.800 0.000 0.000 2.319 22 Q HA 0.051 4.391 4.340 0.000 0.000 0.202 22 Q C 0.445 176.445 176.000 0.001 0.000 0.896 22 Q CA 0.225 56.023 55.803 -0.008 0.000 0.942 22 Q CB 1.014 29.737 28.738 -0.026 0.000 1.083 22 Q HN 0.326 8.596 8.270 -0.000 0.000 0.510 23 V N -2.214 117.710 119.914 0.016 0.000 2.909 23 V HA 0.373 4.493 4.120 0.000 0.000 0.362 23 V C -0.124 175.983 176.094 0.022 0.000 1.356 23 V CA -0.645 61.667 62.300 0.020 0.000 1.195 23 V CB -0.118 31.722 31.823 0.030 0.000 1.256 23 V HN 0.070 8.260 8.190 -0.000 0.000 0.567 24 R N 1.449 121.958 120.500 0.015 0.000 2.404 24 R HA 0.870 5.210 4.340 0.000 0.000 0.291 24 R C -0.107 176.196 176.300 0.005 0.000 1.025 24 R CA 0.313 56.418 56.100 0.009 0.000 0.991 24 R CB 1.931 32.235 30.300 0.007 0.000 1.053 24 R HN 0.562 8.832 8.270 -0.000 0.000 0.479 25 A N 1.372 124.193 122.820 0.002 0.000 2.454 25 A HA 0.413 4.733 4.320 0.000 0.000 0.302 25 A C -0.360 177.225 177.584 0.003 0.000 1.079 25 A CA -0.629 51.410 52.037 0.003 0.000 0.731 25 A CB 1.885 20.887 19.000 0.003 0.000 1.299 25 A HN 0.570 8.720 8.150 -0.000 0.000 0.413 26 T N 1.188 115.746 114.554 0.007 0.000 2.932 26 T HA 0.405 4.755 4.350 0.000 0.000 0.312 26 T C 0.111 174.818 174.700 0.011 0.000 1.071 26 T CA 0.340 62.446 62.100 0.009 0.000 1.128 26 T CB -0.449 68.426 68.868 0.012 0.000 0.984 26 T HN 0.394 8.634 8.240 -0.000 0.000 0.549 27 L N 3.278 124.511 121.223 0.016 0.000 2.399 27 L HA 0.417 4.757 4.340 0.000 0.000 0.265 27 L C 1.069 177.957 176.870 0.030 0.000 1.089 27 L CA -0.884 53.970 54.840 0.024 0.000 0.802 27 L CB 1.437 43.518 42.059 0.036 0.000 1.180 27 L HN 0.760 8.990 8.230 -0.000 0.000 0.454 28 S N 0.771 116.491 115.700 0.034 0.000 2.589 28 S HA 0.201 4.671 4.470 0.000 0.000 0.265 28 S C 1.117 175.738 174.600 0.036 0.000 1.342 28 S CA -0.139 58.080 58.200 0.032 0.000 1.005 28 S CB 1.307 64.527 63.200 0.033 0.000 0.909 28 S HN 0.715 9.025 8.310 -0.000 0.000 0.555 29 A N 1.222 124.059 122.820 0.028 0.000 1.917 29 A HA -0.158 4.162 4.320 0.000 0.000 0.219 29 A C 1.860 179.461 177.584 0.028 0.000 1.182 29 A CA 1.898 53.950 52.037 0.025 0.000 0.633 29 A CB -1.071 17.940 19.000 0.017 0.000 0.819 29 A HN 0.904 9.055 8.150 -0.000 0.000 0.448 30 D N -0.024 120.393 120.400 0.029 0.000 2.084 30 D HA -0.106 4.534 4.640 0.000 0.000 0.194 30 D C 1.991 178.319 176.300 0.047 0.000 0.990 30 D CA 1.213 55.229 54.000 0.027 0.000 0.826 30 D CB -0.394 40.422 40.800 0.025 0.000 0.971 30 D HN 0.451 8.821 8.370 -0.000 0.000 0.453 31 L N 0.560 121.835 121.223 0.087 0.000 2.131 31 L HA -0.130 4.210 4.340 0.000 0.000 0.210 31 L C 2.640 179.626 176.870 0.193 0.000 1.092 31 L CA 0.938 55.886 54.840 0.179 0.000 0.759 31 L CB -0.185 41.971 42.059 0.161 0.000 0.903 31 L HN -0.041 8.189 8.230 -0.000 0.000 0.435 32 R N -0.260 120.304 120.500 0.106 0.000 2.075 32 R HA -0.196 4.144 4.340 0.000 0.000 0.232 32 R C 2.234 178.575 176.300 0.067 0.000 1.126 32 R CA 1.411 57.563 56.100 0.087 0.000 0.963 32 R CB -0.205 30.126 30.300 0.051 0.000 0.858 32 R HN 0.196 8.466 8.270 -0.000 0.000 0.435 33 E N 1.114 121.335 120.200 0.035 0.000 2.077 33 E HA -0.213 4.137 4.350 0.000 0.000 0.193 33 E C 1.748 178.324 176.600 -0.040 0.000 0.989 33 E CA 1.487 57.887 56.400 0.000 0.000 0.800 33 E CB 0.014 29.709 29.700 -0.009 0.000 0.746 33 E HN 0.278 8.638 8.360 -0.000 0.000 0.452 34 E N -1.622 118.532 120.200 -0.077 0.000 2.150 34 E HA -0.164 4.186 4.350 0.000 0.000 0.193 34 E C 0.797 177.133 176.600 -0.440 0.000 0.985 34 E CA 0.993 57.220 56.400 -0.288 0.000 0.814 34 E CB 0.036 29.491 29.700 -0.407 0.000 0.752 34 E HN 0.437 8.797 8.360 -0.000 0.000 0.466 35 Y N -1.535 118.765 120.300 -0.000 0.000 2.500 35 Y HA 0.317 4.867 4.550 0.000 0.000 0.246 35 Y C 0.995 176.895 175.900 -0.001 0.000 1.146 35 Y CA 0.118 58.217 58.100 -0.001 0.000 1.230 35 Y CB 1.552 40.010 38.460 -0.002 0.000 1.214 35 Y HN 0.094 8.374 8.280 -0.000 0.000 0.526 36 G N 1.451 110.321 108.800 0.116 0.000 2.295 36 G HA2 -0.257 3.703 3.960 0.000 0.000 0.287 36 G HA3 -0.257 3.703 3.960 0.000 0.000 0.287 36 G C -0.312 174.631 174.900 0.072 0.000 1.055 36 G CA 0.095 45.238 45.100 0.072 0.000 0.922 36 G HN 0.404 8.694 8.290 -0.000 0.000 0.503 37 Q N -1.996 117.853 119.800 0.082 0.000 2.345 37 Q HA 0.514 4.854 4.340 0.000 0.000 0.275 37 Q C 0.928 176.954 176.000 0.044 0.000 1.063 37 Q CA -0.988 54.847 55.803 0.053 0.000 0.819 37 Q CB 1.643 30.407 28.738 0.042 0.000 1.356 37 Q HN 0.221 8.491 8.270 -0.000 0.000 0.418 38 R N 1.150 121.666 120.500 0.027 0.000 2.127 38 R HA 0.049 4.389 4.340 0.000 0.000 0.217 38 R C 0.239 176.549 176.300 0.017 0.000 1.074 38 R CA 1.142 57.256 56.100 0.023 0.000 0.991 38 R CB 0.459 30.769 30.300 0.017 0.000 0.895 38 R HN 0.690 8.960 8.270 -0.000 0.000 0.450 39 N N -1.409 117.297 118.700 0.010 0.000 3.157 39 N HA 0.337 5.077 4.740 0.000 0.000 0.291 39 N C -1.677 173.825 175.510 -0.012 0.000 1.515 39 N CA -0.766 52.285 53.050 0.002 0.000 0.807 39 N CB 2.069 40.557 38.487 0.002 0.000 1.672 39 N HN -0.087 8.293 8.380 -0.000 0.000 0.592 40 V N -0.641 119.261 119.914 -0.020 0.000 3.204 40 V HA 0.376 4.496 4.120 0.000 0.000 0.298 40 V C -1.116 174.962 176.094 -0.027 0.000 1.328 40 V CA -0.938 61.339 62.300 -0.037 0.000 1.035 40 V CB 2.405 34.187 31.823 -0.067 0.000 1.095 40 V HN 0.812 9.002 8.190 -0.000 0.000 0.442 41 R N 3.583 124.064 120.500 -0.031 0.000 2.345 41 R HA 0.420 4.760 4.340 0.000 0.000 0.331 41 R C -0.701 175.591 176.300 -0.014 0.000 1.067 41 R CA -0.210 55.884 56.100 -0.010 0.000 0.962 41 R CB 0.508 30.801 30.300 -0.011 0.000 0.987 41 R HN 0.669 8.939 8.270 -0.000 0.000 0.451 42 V N 5.308 125.221 119.914 -0.002 0.000 2.720 42 V HA -0.094 4.026 4.120 0.000 0.000 0.307 42 V C 0.653 176.747 176.094 -0.000 0.000 1.071 42 V CA 0.658 62.956 62.300 -0.004 0.000 1.199 42 V CB 0.385 32.211 31.823 0.004 0.000 0.900 42 V HN 0.843 9.033 8.190 -0.000 0.000 0.494 43 N N 2.342 121.036 118.700 -0.009 0.000 2.328 43 N HA 0.477 5.217 4.740 0.000 0.000 0.299 43 N C 0.638 176.145 175.510 -0.005 0.000 1.179 43 N CA -0.163 52.883 53.050 -0.008 0.000 0.793 43 N CB 2.128 40.602 38.487 -0.022 0.000 1.366 43 N HN 0.660 9.040 8.380 -0.000 0.000 0.493 44 A N 0.317 123.135 122.820 -0.004 0.000 2.264 44 A HA 0.079 4.399 4.320 0.000 0.000 0.207 44 A C 1.464 179.044 177.584 -0.006 0.000 1.196 44 A CA 1.388 53.421 52.037 -0.006 0.000 0.778 44 A CB -0.640 18.353 19.000 -0.011 0.000 0.779 44 A HN 0.739 8.889 8.150 -0.000 0.000 0.483 45 G N -0.907 107.888 108.800 -0.009 0.000 2.724 45 G HA2 0.134 4.094 3.960 0.000 0.000 0.205 45 G HA3 0.134 4.094 3.960 0.000 0.000 0.205 45 G C 0.094 174.991 174.900 -0.006 0.000 1.112 45 G CA 0.062 45.157 45.100 -0.008 0.000 0.793 45 G HN 0.419 8.709 8.290 -0.000 0.000 0.526 46 D N 0.941 121.335 120.400 -0.010 0.000 2.346 46 D HA 0.266 4.906 4.640 0.000 0.000 0.236 46 D C 0.058 176.358 176.300 -0.001 0.000 1.259 46 D CA 0.761 54.757 54.000 -0.008 0.000 0.898 46 D CB 0.513 41.305 40.800 -0.014 0.000 1.178 46 D HN -0.067 8.303 8.370 -0.000 0.000 0.457 47 T N 0.086 114.641 114.554 0.002 0.000 2.885 47 T HA 0.574 4.924 4.350 0.000 0.000 0.285 47 T C -0.451 174.253 174.700 0.007 0.000 1.019 47 T CA -0.569 61.535 62.100 0.006 0.000 1.010 47 T CB 1.751 70.625 68.868 0.010 0.000 1.022 47 T HN 0.073 8.313 8.240 -0.000 0.000 0.466 48 V N 2.212 122.130 119.914 0.007 0.000 3.188 48 V HA 0.568 4.688 4.120 0.000 0.000 0.305 48 V C -1.491 174.610 176.094 0.012 0.000 1.232 48 V CA -1.013 61.292 62.300 0.008 0.000 1.043 48 V CB 2.534 34.360 31.823 0.004 0.000 1.068 48 V HN 1.011 9.201 8.190 -0.000 0.000 0.439 49 E N 2.124 122.334 120.200 0.016 0.000 2.210 49 E HA 0.660 5.010 4.350 0.000 0.000 0.266 49 E C -1.430 175.185 176.600 0.025 0.000 0.883 49 E CA -0.766 55.647 56.400 0.022 0.000 0.761 49 E CB 2.120 31.833 29.700 0.023 0.000 1.156 49 E HN 0.288 8.648 8.360 -0.000 0.000 0.412 50 V N 4.932 124.868 119.914 0.036 0.000 2.439 50 V HA 0.008 4.128 4.120 0.000 0.000 0.271 50 V C 0.895 177.017 176.094 0.047 0.000 1.040 50 V CA 0.005 62.334 62.300 0.047 0.000 1.002 50 V CB 0.284 32.158 31.823 0.085 0.000 1.000 50 V HN 0.795 8.985 8.190 -0.000 0.000 0.477 51 L N 4.216 125.461 121.223 0.037 0.000 2.616 51 L HA 0.270 4.610 4.340 0.000 0.000 0.229 51 L C 1.908 178.797 176.870 0.033 0.000 1.110 51 L CA 0.206 55.065 54.840 0.031 0.000 0.884 51 L CB -0.031 42.042 42.059 0.023 0.000 1.115 51 L HN 0.581 8.811 8.230 -0.000 0.000 0.481 52 R N -0.592 119.933 120.500 0.042 0.000 2.716 52 R HA 0.256 4.596 4.340 0.000 0.000 0.186 52 R C 1.133 177.463 176.300 0.051 0.000 0.830 52 R CA 0.719 56.843 56.100 0.039 0.000 1.059 52 R CB -0.365 29.953 30.300 0.030 0.000 1.531 52 R HN 0.182 8.452 8.270 -0.000 0.000 0.633 53 G N 1.192 110.042 108.800 0.083 0.000 2.393 53 G HA2 -0.117 3.843 3.960 0.000 0.000 0.268 53 G HA3 -0.117 3.843 3.960 0.000 0.000 0.268 53 G C 0.354 175.303 174.900 0.081 0.000 1.472 53 G CA 0.149 45.315 45.100 0.110 0.000 1.059 53 G HN 0.051 8.341 8.290 -0.000 0.000 0.555 54 D N -0.777 119.666 120.400 0.070 0.000 2.312 54 D HA 0.011 4.651 4.640 0.000 0.000 0.211 54 D C 1.628 177.757 176.300 -0.284 0.000 0.964 54 D CA 0.626 54.537 54.000 -0.147 0.000 0.877 54 D CB -0.002 40.626 40.800 -0.286 0.000 0.924 54 D HN 0.230 8.600 8.370 -0.000 0.000 0.515 55 F N 0.686 120.629 119.950 -0.011 0.000 2.660 55 F HA 0.349 4.876 4.527 0.000 0.000 0.302 55 F C 1.139 176.935 175.800 -0.007 0.000 1.103 55 F CA -0.689 57.305 58.000 -0.010 0.000 1.340 55 F CB -0.432 38.560 39.000 -0.014 0.000 1.048 55 F HN -0.242 8.058 8.300 -0.000 0.000 0.551 56 A N 0.349 123.239 122.820 0.117 0.000 2.565 56 A HA 0.386 4.706 4.320 0.000 0.000 0.237 56 A C 1.591 179.208 177.584 0.056 0.000 1.053 56 A CA 1.052 53.134 52.037 0.075 0.000 0.755 56 A CB -0.605 18.419 19.000 0.041 0.000 0.980 56 A HN 0.964 9.114 8.150 -0.000 0.000 0.506 57 G N 1.358 110.189 108.800 0.051 0.000 2.279 57 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 57 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 57 G C 0.131 175.059 174.900 0.047 0.000 1.015 57 G CA 0.336 45.459 45.100 0.039 0.000 0.621 57 G HN 0.872 9.162 8.290 -0.000 0.000 0.506 58 E N 1.080 121.324 120.200 0.073 0.000 2.343 58 E HA 0.542 4.892 4.350 0.000 0.000 0.269 58 E C -0.168 176.466 176.600 0.056 0.000 1.047 58 E CA -0.113 56.332 56.400 0.076 0.000 0.874 58 E CB 1.192 30.968 29.700 0.126 0.000 1.033 58 E HN 0.459 8.819 8.360 -0.000 0.000 0.409 59 E N 0.086 120.311 120.200 0.042 0.000 2.263 59 E HA 0.655 5.005 4.350 0.000 0.000 0.264 59 E C -0.580 176.034 176.600 0.023 0.000 0.923 59 E CA -0.743 55.674 56.400 0.029 0.000 0.802 59 E CB 2.093 31.807 29.700 0.024 0.000 1.228 59 E HN 0.602 8.962 8.360 -0.000 0.000 0.417 60 G N 0.976 109.784 108.800 0.014 0.000 2.451 60 G HA2 0.143 4.103 3.960 0.000 0.000 0.292 60 G HA3 0.143 4.103 3.960 0.000 0.000 0.292 60 G C -1.610 173.293 174.900 0.005 0.000 1.427 60 G CA -0.763 44.342 45.100 0.009 0.000 0.792 60 G HN 0.471 8.761 8.290 -0.000 0.000 0.498 61 E N -0.096 120.107 120.200 0.005 0.000 2.259 61 E HA 0.449 4.799 4.350 0.000 0.000 0.281 61 E C -0.174 176.430 176.600 0.006 0.000 1.027 61 E CA -0.593 55.810 56.400 0.005 0.000 0.838 61 E CB 1.425 31.128 29.700 0.006 0.000 1.066 61 E HN 0.216 8.576 8.360 -0.000 0.000 0.401 62 V N 7.243 127.160 119.914 0.006 0.000 2.403 62 V HA -0.053 4.067 4.120 0.000 0.000 0.265 62 V C 1.202 177.304 176.094 0.013 0.000 1.034 62 V CA -0.052 62.255 62.300 0.011 0.000 1.036 62 V CB 0.111 31.939 31.823 0.008 0.000 1.032 62 V HN 0.751 8.941 8.190 -0.000 0.000 0.478 63 I N 3.198 123.784 120.570 0.027 0.000 2.584 63 I HA 0.090 4.260 4.170 0.000 0.000 0.255 63 I C 0.945 177.055 176.117 -0.013 0.000 1.145 63 I CA 0.931 62.242 61.300 0.017 0.000 1.462 63 I CB -0.884 37.138 38.000 0.037 0.000 1.102 63 I HN 0.726 8.936 8.210 -0.000 0.000 0.433 64 N N -0.614 118.080 118.700 -0.010 0.000 2.484 64 N HA 0.486 5.226 4.740 0.000 0.000 0.269 64 N C -1.626 173.856 175.510 -0.046 0.000 1.237 64 N CA -0.349 52.641 53.050 -0.099 0.000 0.838 64 N CB 2.477 40.755 38.487 -0.349 0.000 1.593 64 N HN -0.256 8.124 8.380 -0.000 0.000 0.485 65 V N 1.908 121.789 119.914 -0.055 0.000 2.462 65 V HA 0.324 4.444 4.120 0.000 0.000 0.288 65 V C -1.183 174.895 176.094 -0.027 0.000 1.020 65 V CA -0.812 61.480 62.300 -0.013 0.000 0.857 65 V CB 1.337 33.164 31.823 0.008 0.000 1.013 65 V HN 0.699 8.889 8.190 -0.000 0.000 0.431 66 D N 4.091 124.481 120.400 -0.017 0.000 2.280 66 D HA 0.354 4.994 4.640 0.000 0.000 0.243 66 D C 0.809 177.096 176.300 -0.021 0.000 1.129 66 D CA -0.220 53.765 54.000 -0.024 0.000 0.848 66 D CB 1.967 42.760 40.800 -0.012 0.000 1.107 66 D HN 0.396 8.766 8.370 -0.000 0.000 0.471 67 L N 2.880 124.079 121.223 -0.040 0.000 2.131 67 L HA -0.065 4.275 4.340 0.000 0.000 0.206 67 L C 2.039 178.873 176.870 -0.061 0.000 1.087 67 L CA 0.438 55.237 54.840 -0.068 0.000 0.767 67 L CB -0.112 41.874 42.059 -0.122 0.000 0.917 67 L HN 0.490 8.720 8.230 -0.000 0.000 0.441 68 D N 1.040 121.413 120.400 -0.046 0.000 2.078 68 D HA -0.208 4.432 4.640 0.000 0.000 0.193 68 D C 1.847 178.132 176.300 -0.025 0.000 0.990 68 D CA 1.507 55.486 54.000 -0.036 0.000 0.827 68 D CB 0.206 40.991 40.800 -0.026 0.000 0.975 68 D HN 0.191 8.561 8.370 -0.000 0.000 0.451 69 K N -0.147 120.245 120.400 -0.014 0.000 2.459 69 K HA 0.233 4.553 4.320 0.000 0.000 0.193 69 K C 0.635 177.233 176.600 -0.004 0.000 1.030 69 K CA 0.555 56.839 56.287 -0.004 0.000 1.026 69 K CB 0.248 32.754 32.500 0.010 0.000 0.809 69 K HN 0.204 8.454 8.250 -0.000 0.000 0.504 70 A N 0.817 123.630 122.820 -0.011 0.000 2.519 70 A HA -0.137 4.183 4.320 0.000 0.000 0.297 70 A C -0.172 177.415 177.584 0.005 0.000 1.472 70 A CA 0.527 52.559 52.037 -0.010 0.000 0.739 70 A CB -2.034 16.956 19.000 -0.017 0.000 1.096 70 A HN 0.064 8.214 8.150 -0.000 0.000 0.414 71 V N 0.640 120.566 119.914 0.020 0.000 3.181 71 V HA 0.875 4.995 4.120 0.000 0.000 0.308 71 V C 0.217 176.352 176.094 0.069 0.000 1.214 71 V CA -0.247 62.075 62.300 0.036 0.000 1.053 71 V CB 2.338 34.187 31.823 0.043 0.000 1.069 71 V HN 1.210 9.400 8.190 -0.000 0.000 0.441 72 I N -1.092 119.528 120.570 0.083 0.000 2.969 72 I HA 0.753 4.923 4.170 0.000 0.000 0.307 72 I C -1.421 174.810 176.117 0.189 0.000 1.149 72 I CA -0.748 60.631 61.300 0.130 0.000 1.008 72 I CB 2.632 40.664 38.000 0.054 0.000 1.232 72 I HN 0.582 8.792 8.210 -0.000 0.000 0.435 73 H N 2.988 122.028 119.070 -0.050 0.000 2.476 73 H HA 0.701 5.257 4.556 0.000 0.000 0.328 73 H C -0.797 174.492 175.328 -0.065 0.000 1.073 73 H CA -0.641 55.368 56.048 -0.066 0.000 1.229 73 H CB 2.053 31.784 29.762 -0.052 0.000 1.432 73 H HN 0.421 8.701 8.280 -0.000 0.000 0.477 74 V N 2.868 122.766 119.914 -0.027 0.000 2.495 74 V HA 0.126 4.246 4.120 0.000 0.000 0.298 74 V C 0.372 176.436 176.094 -0.049 0.000 1.031 74 V CA -1.081 61.197 62.300 -0.037 0.000 0.871 74 V CB 1.806 33.588 31.823 -0.068 0.000 0.988 74 V HN 0.772 8.962 8.190 -0.000 0.000 0.432 75 E N 3.569 123.759 120.200 -0.016 0.000 2.608 75 E HA -0.053 4.297 4.350 0.000 0.000 0.259 75 E C 0.383 176.972 176.600 -0.019 0.000 0.951 75 E CA 0.973 57.367 56.400 -0.010 0.000 0.945 75 E CB 0.120 29.822 29.700 0.003 0.000 0.916 75 E HN 0.752 9.112 8.360 -0.000 0.000 0.477 76 D N 1.390 121.781 120.400 -0.015 0.000 2.792 76 D HA -0.180 4.460 4.640 0.000 0.000 0.192 76 D C -0.483 175.809 176.300 -0.012 0.000 1.007 76 D CA 1.007 55.010 54.000 0.005 0.000 1.020 76 D CB -0.987 39.833 40.800 0.032 0.000 1.089 76 D HN 0.263 8.633 8.370 -0.000 0.000 0.438 77 V N 2.384 122.211 119.914 -0.145 0.000 2.276 77 V HA 0.319 4.439 4.120 0.000 0.000 0.249 77 V C 1.054 176.886 176.094 -0.437 0.000 1.160 77 V CA 0.872 62.889 62.300 -0.471 0.000 1.042 77 V CB 0.471 31.910 31.823 -0.639 0.000 1.224 77 V HN 0.332 8.522 8.190 -0.000 0.000 0.496 78 T N 2.256 116.719 114.554 -0.152 0.000 2.858 78 T HA 0.850 5.200 4.350 0.000 0.000 0.285 78 T C -0.776 173.984 174.700 0.099 0.000 1.052 78 T CA -0.899 61.168 62.100 -0.055 0.000 1.009 78 T CB 2.053 70.918 68.868 -0.005 0.000 1.241 78 T HN 0.171 8.411 8.240 -0.000 0.000 0.542 79 L N 0.181 121.437 121.223 0.055 0.000 2.388 79 L HA 0.602 4.942 4.340 0.000 0.000 0.264 79 L C -0.537 176.361 176.870 0.048 0.000 0.998 79 L CA -0.975 53.912 54.840 0.079 0.000 0.817 79 L CB 2.384 44.476 42.059 0.055 0.000 1.338 79 L HN 0.824 9.054 8.230 -0.000 0.000 0.414 80 E N 2.818 123.045 120.200 0.046 0.000 2.081 80 E HA 0.238 4.588 4.350 0.000 0.000 0.281 80 E C -0.718 175.896 176.600 0.023 0.000 0.986 80 E CA -0.507 55.911 56.400 0.031 0.000 0.796 80 E CB 0.817 30.534 29.700 0.028 0.000 1.085 80 E HN 0.311 8.671 8.360 -0.000 0.000 0.398 81 K N 1.957 122.368 120.400 0.019 0.000 2.156 81 K HA 0.057 4.377 4.320 0.000 0.000 0.242 81 K C 1.111 177.719 176.600 0.013 0.000 1.033 81 K CA 0.161 56.457 56.287 0.015 0.000 0.878 81 K CB 0.425 32.933 32.500 0.013 0.000 1.057 81 K HN 0.509 8.759 8.250 -0.000 0.000 0.505 82 T N 1.091 115.652 114.554 0.011 0.000 2.708 82 T HA -0.165 4.185 4.350 0.000 0.000 0.266 82 T C 1.147 175.852 174.700 0.008 0.000 1.037 82 T CA 1.965 64.070 62.100 0.009 0.000 1.146 82 T CB -0.414 68.459 68.868 0.007 0.000 0.865 82 T HN 0.748 8.988 8.240 -0.000 0.000 0.435 83 D N 0.715 121.120 120.400 0.009 0.000 2.358 83 D HA 0.225 4.865 4.640 0.000 0.000 0.241 83 D C 1.472 177.777 176.300 0.009 0.000 1.094 83 D CA 0.737 54.742 54.000 0.008 0.000 0.907 83 D CB -0.797 40.007 40.800 0.008 0.000 0.893 83 D HN 0.474 8.844 8.370 -0.000 0.000 0.528 84 G N -0.078 108.728 108.800 0.010 0.000 2.253 84 G HA2 -0.370 3.590 3.960 0.000 0.000 0.251 84 G HA3 -0.370 3.590 3.960 0.000 0.000 0.251 84 G C 0.153 175.061 174.900 0.013 0.000 0.998 84 G CA 0.147 45.254 45.100 0.011 0.000 0.621 84 G HN 0.644 8.934 8.290 -0.000 0.000 0.524 85 E N 1.082 121.290 120.200 0.013 0.000 2.442 85 E HA 0.358 4.708 4.350 0.000 0.000 0.262 85 E C -0.108 176.502 176.600 0.017 0.000 1.004 85 E CA 0.068 56.477 56.400 0.014 0.000 0.928 85 E CB 0.241 29.949 29.700 0.013 0.000 0.937 85 E HN 0.380 8.740 8.360 -0.000 0.000 0.446 86 E N 3.663 123.874 120.200 0.018 0.000 2.063 86 E HA 0.213 4.563 4.350 0.000 0.000 0.265 86 E C -0.862 175.748 176.600 0.015 0.000 0.919 86 E CA -0.695 55.717 56.400 0.020 0.000 0.756 86 E CB 1.025 30.738 29.700 0.022 0.000 1.120 86 E HN 0.400 8.760 8.360 -0.000 0.000 0.414 87 V N 2.107 122.028 119.914 0.011 0.000 2.834 87 V HA 0.719 4.839 4.120 0.000 0.000 0.313 87 V C -2.351 173.723 176.094 -0.033 0.000 1.060 87 V CA -2.447 59.855 62.300 0.004 0.000 0.989 87 V CB 1.304 33.132 31.823 0.009 0.000 1.041 87 V HN 0.506 8.696 8.190 -0.000 0.000 0.459 88 P HA 0.276 4.696 4.420 -0.000 0.000 0.275 88 P C -1.120 176.006 177.300 -0.290 0.000 1.228 88 P CA -0.355 62.618 63.100 -0.213 0.000 0.786 88 P CB 1.056 32.587 31.700 -0.283 0.000 0.927 89 R N 4.151 124.438 120.500 -0.356 0.000 2.278 89 R HA 0.431 4.771 4.340 0.000 0.000 0.322 89 R C -2.497 173.584 176.300 -0.364 0.000 1.058 89 R CA -2.809 53.108 56.100 -0.306 0.000 0.991 89 R CB -0.943 29.180 30.300 -0.295 0.000 1.140 89 R HN 0.284 8.554 8.270 -0.000 0.000 0.518 90 P HA -0.048 4.372 4.420 -0.000 0.000 0.264 90 P C -0.848 176.359 177.300 -0.154 0.000 1.173 90 P CA 0.442 63.391 63.100 -0.251 0.000 0.761 90 P CB 0.473 32.101 31.700 -0.120 0.000 0.794 91 L N 1.673 122.832 121.223 -0.107 0.000 2.354 91 L HA 0.455 4.795 4.340 0.000 0.000 0.264 91 L C 0.145 177.000 176.870 -0.025 0.000 1.008 91 L CA -0.906 53.894 54.840 -0.067 0.000 0.819 91 L CB 2.045 44.056 42.059 -0.081 0.000 1.339 91 L HN 0.286 8.516 8.230 -0.000 0.000 0.420 92 D N 0.500 120.893 120.400 -0.012 0.000 2.249 92 D HA 0.071 4.711 4.640 0.000 0.000 0.246 92 D C 1.141 177.441 176.300 0.000 0.000 1.114 92 D CA -0.113 53.885 54.000 -0.002 0.000 0.854 92 D CB 2.030 42.831 40.800 0.001 0.000 1.132 92 D HN 0.745 9.115 8.370 -0.000 0.000 0.461 93 T N 0.594 115.150 114.554 0.003 0.000 2.802 93 T HA -0.243 4.107 4.350 0.000 0.000 0.269 93 T C 1.839 176.542 174.700 0.005 0.000 1.062 93 T CA 1.645 63.748 62.100 0.004 0.000 1.133 93 T CB -0.159 68.713 68.868 0.007 0.000 0.852 93 T HN 0.287 8.527 8.240 -0.000 0.000 0.485 94 S N 2.137 117.841 115.700 0.005 0.000 2.419 94 S HA -0.100 4.370 4.470 0.000 0.000 0.235 94 S C 1.306 175.911 174.600 0.009 0.000 1.019 94 S CA 0.938 59.142 58.200 0.007 0.000 0.982 94 S CB -0.631 62.573 63.200 0.006 0.000 0.789 94 S HN 0.627 8.937 8.310 -0.000 0.000 0.490 95 N N 1.010 119.717 118.700 0.011 0.000 2.451 95 N HA 0.300 5.040 4.740 0.000 0.000 0.264 95 N C -1.004 174.516 175.510 0.016 0.000 1.167 95 N CA 0.070 53.130 53.050 0.016 0.000 0.898 95 N CB 1.075 39.575 38.487 0.021 0.000 1.176 95 N HN 0.168 8.548 8.380 -0.000 0.000 0.507 96 V N 0.195 120.117 119.914 0.012 0.000 3.049 96 V HA 0.443 4.563 4.120 0.000 0.000 0.309 96 V C -0.743 175.358 176.094 0.011 0.000 1.148 96 V CA -0.954 61.353 62.300 0.012 0.000 0.990 96 V CB 3.670 35.496 31.823 0.005 0.000 1.039 96 V HN 0.121 8.311 8.190 -0.000 0.000 0.430 97 R N 2.618 123.126 120.500 0.013 0.000 2.532 97 R HA 0.675 5.015 4.340 0.000 0.000 0.297 97 R C -1.750 174.558 176.300 0.012 0.000 0.984 97 R CA -0.442 55.666 56.100 0.013 0.000 0.884 97 R CB 2.026 32.336 30.300 0.016 0.000 1.182 97 R HN 0.514 8.784 8.270 -0.000 0.000 0.442 98 V N 4.317 124.237 119.914 0.010 0.000 2.470 98 V HA 0.084 4.204 4.120 0.000 0.000 0.276 98 V C 1.335 177.439 176.094 0.016 0.000 1.040 98 V CA 0.266 62.571 62.300 0.008 0.000 1.008 98 V CB 1.030 32.852 31.823 -0.002 0.000 0.990 98 V HN 0.990 9.180 8.190 -0.000 0.000 0.477 99 T N -0.738 113.827 114.554 0.017 0.000 3.054 99 T HA 0.220 4.570 4.350 0.000 0.000 0.255 99 T C 0.154 174.871 174.700 0.027 0.000 1.035 99 T CA -0.089 62.025 62.100 0.023 0.000 0.941 99 T CB 0.130 69.011 68.868 0.021 0.000 1.026 99 T HN 0.685 8.925 8.240 -0.000 0.000 0.533 100 D N 0.373 120.786 120.400 0.021 0.000 2.711 100 D HA 0.219 4.859 4.640 0.000 0.000 0.204 100 D C -1.387 174.917 176.300 0.008 0.000 1.257 100 D CA -0.421 53.593 54.000 0.023 0.000 0.808 100 D CB 1.664 42.477 40.800 0.021 0.000 1.780 100 D HN 0.183 8.553 8.370 -0.000 0.000 0.537 101 L N 2.239 123.465 121.223 0.005 0.000 2.325 101 L HA 0.381 4.721 4.340 0.000 0.000 0.279 101 L C 0.459 177.320 176.870 -0.016 0.000 1.054 101 L CA -0.762 54.062 54.840 -0.026 0.000 0.804 101 L CB 1.463 43.476 42.059 -0.078 0.000 1.200 101 L HN 0.314 8.544 8.230 -0.000 0.000 0.436 102 D N 3.903 124.288 120.400 -0.024 0.000 2.456 102 D HA 0.194 4.834 4.640 0.000 0.000 0.219 102 D C -0.008 176.277 176.300 -0.025 0.000 1.126 102 D CA -0.217 53.773 54.000 -0.016 0.000 0.890 102 D CB 0.919 41.710 40.800 -0.015 0.000 1.025 102 D HN 0.424 8.794 8.370 -0.000 0.000 0.511 103 L N 3.446 124.659 121.223 -0.016 0.000 2.928 103 L HA 0.216 4.556 4.340 0.000 0.000 0.236 103 L C 1.614 178.478 176.870 -0.009 0.000 1.290 103 L CA -0.216 54.613 54.840 -0.019 0.000 1.099 103 L CB 0.052 42.108 42.059 -0.005 0.000 1.437 103 L HN 0.275 8.505 8.230 -0.000 0.000 0.493 104 E N 0.030 120.224 120.200 -0.010 0.000 2.204 104 E HA -0.140 4.210 4.350 0.000 0.000 0.194 104 E C 0.565 177.159 176.600 -0.009 0.000 0.989 104 E CA 0.546 56.942 56.400 -0.006 0.000 0.824 104 E CB 0.220 29.916 29.700 -0.006 0.000 0.756 104 E HN 0.366 8.726 8.360 -0.000 0.000 0.477 105 D N 0.777 121.167 120.400 -0.016 0.000 2.343 105 D HA -0.018 4.622 4.640 0.000 0.000 0.255 105 D C 0.493 176.783 176.300 -0.016 0.000 1.187 105 D CA 0.224 54.213 54.000 -0.018 0.000 0.875 105 D CB 0.991 41.775 40.800 -0.027 0.000 1.136 105 D HN 0.001 8.371 8.370 -0.000 0.000 0.469 106 E N 2.653 122.846 120.200 -0.011 0.000 2.077 106 E HA -0.190 4.160 4.350 0.000 0.000 0.193 106 E C 1.514 178.108 176.600 -0.011 0.000 0.989 106 E CA 1.089 57.485 56.400 -0.006 0.000 0.800 106 E CB 0.264 29.962 29.700 -0.004 0.000 0.746 106 E HN 0.503 8.863 8.360 -0.000 0.000 0.452 107 K N 0.504 120.894 120.400 -0.017 0.000 2.097 107 K HA -0.118 4.202 4.320 0.000 0.000 0.205 107 K C 2.274 178.854 176.600 -0.033 0.000 1.050 107 K CA 0.758 57.032 56.287 -0.023 0.000 0.938 107 K CB -0.080 32.404 32.500 -0.026 0.000 0.718 107 K HN -0.006 8.244 8.250 -0.000 0.000 0.442 108 R N 1.608 122.083 120.500 -0.042 0.000 2.062 108 R HA -0.169 4.171 4.340 0.000 0.000 0.231 108 R C 2.231 178.493 176.300 -0.064 0.000 1.136 108 R CA 1.720 57.783 56.100 -0.062 0.000 0.948 108 R CB -0.087 30.172 30.300 -0.069 0.000 0.845 108 R HN 0.206 8.476 8.270 -0.000 0.000 0.430 109 E N -0.078 120.094 120.200 -0.046 0.000 2.070 109 E HA -0.245 4.105 4.350 0.000 0.000 0.197 109 E C 1.781 178.382 176.600 0.001 0.000 1.004 109 E CA 1.505 57.889 56.400 -0.027 0.000 0.805 109 E CB -0.158 29.546 29.700 0.007 0.000 0.744 109 E HN 0.468 8.828 8.360 -0.000 0.000 0.451 110 A N 1.295 124.116 122.820 0.002 0.000 1.859 110 A HA -0.253 4.067 4.320 0.000 0.000 0.217 110 A C 2.243 179.832 177.584 0.008 0.000 1.198 110 A CA 1.875 53.918 52.037 0.011 0.000 0.629 110 A CB -0.710 18.292 19.000 0.003 0.000 0.830 110 A HN 0.233 8.383 8.150 -0.000 0.000 0.446 111 R N -1.005 119.487 120.500 -0.013 0.000 2.083 111 R HA -0.081 4.259 4.340 0.000 0.000 0.237 111 R C 2.168 178.456 176.300 -0.020 0.000 1.137 111 R CA 1.506 57.594 56.100 -0.020 0.000 0.951 111 R CB -0.474 29.802 30.300 -0.039 0.000 0.851 111 R HN 0.590 8.860 8.270 -0.000 0.000 0.434 112 L N 0.495 121.687 121.223 -0.052 0.000 2.261 112 L HA -0.210 4.130 4.340 0.000 0.000 0.216 112 L C 1.516 178.416 176.870 0.050 0.000 1.114 112 L CA 1.531 56.308 54.840 -0.104 0.000 0.777 112 L CB -0.031 41.853 42.059 -0.292 0.000 0.910 112 L HN 0.328 8.558 8.230 -0.000 0.000 0.440 113 E N -1.072 119.193 120.200 0.109 0.000 2.206 113 E HA -0.002 4.348 4.350 0.000 0.000 0.195 113 E C 0.950 177.607 176.600 0.095 0.000 0.935 113 E CA 0.389 56.895 56.400 0.177 0.000 0.875 113 E CB 0.279 30.078 29.700 0.165 0.000 0.841 113 E HN 0.423 8.783 8.360 -0.000 0.000 0.477 114 S N 1.532 117.265 115.700 0.056 0.000 2.558 114 S HA -0.114 4.356 4.470 0.000 0.000 0.287 114 S C 0.833 175.455 174.600 0.037 0.000 1.321 114 S CA 0.246 58.468 58.200 0.036 0.000 1.048 114 S CB 0.763 63.976 63.200 0.022 0.000 0.844 114 S HN 0.370 8.680 8.310 -0.000 0.000 0.512 115 E N 0.044 120.261 120.200 0.029 0.000 2.474 115 E HA 0.085 4.435 4.350 0.000 0.000 0.195 115 E C 0.056 176.668 176.600 0.019 0.000 1.039 115 E CA 0.018 56.434 56.400 0.026 0.000 0.881 115 E CB 0.026 29.739 29.700 0.021 0.000 0.970 115 E HN 0.668 9.028 8.360 -0.000 0.000 0.486 116 D N 0.387 120.796 120.400 0.016 0.000 2.369 116 D HA 0.106 4.746 4.640 0.000 0.000 0.211 116 D C -0.335 175.971 176.300 0.010 0.000 1.077 116 D CA 0.300 54.307 54.000 0.012 0.000 0.842 116 D CB 0.514 41.320 40.800 0.010 0.000 0.947 116 D HN 0.147 8.517 8.370 -0.000 0.000 0.509 117 D N -0.181 120.226 120.400 0.010 0.000 2.596 117 D HA 0.226 4.866 4.640 0.000 0.000 0.234 117 D C -0.926 175.376 176.300 0.003 0.000 1.181 117 D CA -0.332 53.671 54.000 0.005 0.000 0.856 117 D CB 2.456 43.256 40.800 0.001 0.000 1.498 117 D HN -0.082 8.288 8.370 -0.000 0.000 0.446 118 S N 0.050 115.747 115.700 -0.004 0.000 2.600 118 S HA 0.954 5.424 4.470 0.000 0.000 0.300 118 S C -0.522 174.060 174.600 -0.031 0.000 1.087 118 S CA -0.667 57.526 58.200 -0.012 0.000 0.965 118 S CB 2.090 65.287 63.200 -0.006 0.000 1.089 118 S HN 0.597 8.907 8.310 -0.000 0.000 0.496 119 A N 0.000 122.791 122.820 -0.048 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 119 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 119 A HN 0.000 8.150 8.150 -0.000 0.000 0.486