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 3ohj_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 I N 3.113 123.740 120.570 0.094 0.000 2.696 2 I HA 0.412 4.582 4.170 -0.000 0.000 0.284 2 I C 0.279 176.481 176.117 0.141 0.000 1.129 2 I CA 0.741 62.100 61.300 0.098 0.000 1.410 2 I CB 1.003 39.036 38.000 0.055 0.000 1.399 2 I HN 0.919 9.129 8.210 -0.000 0.000 0.579 3 Q N 7.281 127.148 119.800 0.113 0.000 2.522 3 Q HA 0.414 4.754 4.340 -0.000 0.000 0.285 3 Q C -2.984 173.052 176.000 0.060 0.000 0.982 3 Q CA -1.541 54.319 55.803 0.095 0.000 0.805 3 Q CB 2.850 31.680 28.738 0.152 0.000 1.457 3 Q HN 0.256 8.526 8.270 -0.000 0.000 0.394 4 P HA -0.049 4.371 4.420 -0.000 0.000 0.258 4 P C -0.283 177.045 177.300 0.046 0.000 1.187 4 P CA 1.012 64.127 63.100 0.026 0.000 0.767 4 P CB 0.971 32.674 31.700 0.006 0.000 0.770 5 Q N 0.509 120.347 119.800 0.063 0.000 6.817 5 Q HA -0.093 4.247 4.340 -0.000 0.000 0.323 5 Q C -0.256 175.841 176.000 0.161 0.000 0.904 5 Q CA 1.063 56.925 55.803 0.098 0.000 0.725 5 Q CB -2.020 26.763 28.738 0.075 0.000 0.396 5 Q HN 0.436 8.706 8.270 -0.000 0.000 0.996 6 T N 1.685 116.320 114.554 0.135 0.000 2.946 6 T HA 0.205 4.555 4.350 -0.000 0.000 0.311 6 T C -0.367 174.479 174.700 0.242 0.000 1.063 6 T CA 0.434 62.631 62.100 0.162 0.000 1.139 6 T CB 0.058 68.990 68.868 0.106 0.000 0.994 6 T HN 0.136 8.376 8.240 -0.000 0.000 0.547 7 Y N 2.669 122.975 120.300 0.011 0.000 2.320 7 Y HA 0.422 4.972 4.550 -0.000 0.000 0.334 7 Y C 0.197 176.099 175.900 0.003 0.000 1.055 7 Y CA -1.226 56.878 58.100 0.006 0.000 1.143 7 Y CB 0.730 39.192 38.460 0.004 0.000 1.193 7 Y HN 0.296 8.576 8.280 -0.000 0.000 0.477 8 L N 2.907 124.155 121.223 0.042 0.000 2.334 8 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 8 L C -0.102 176.774 176.870 0.009 0.000 1.013 8 L CA -1.154 53.697 54.840 0.019 0.000 0.816 8 L CB 1.826 43.872 42.059 -0.022 0.000 1.278 8 L HN 0.525 8.755 8.230 -0.000 0.000 0.431 9 E N 1.213 121.422 120.200 0.015 0.000 2.313 9 E HA 0.297 4.647 4.350 -0.000 0.000 0.276 9 E C -0.660 175.938 176.600 -0.003 0.000 1.031 9 E CA -0.380 56.027 56.400 0.012 0.000 0.857 9 E CB 1.391 31.100 29.700 0.016 0.000 1.040 9 E HN 0.351 8.711 8.360 -0.000 0.000 0.408 10 V N 1.872 121.789 119.914 0.005 0.000 2.385 10 V HA 0.617 4.737 4.120 -0.000 0.000 0.269 10 V C 0.421 176.557 176.094 0.070 0.000 1.043 10 V CA -0.240 62.070 62.300 0.018 0.000 0.906 10 V CB 0.966 32.801 31.823 0.020 0.000 0.995 10 V HN 0.706 8.896 8.190 -0.000 0.000 0.467 11 A N 4.069 126.932 122.820 0.071 0.000 3.163 11 A HA 0.584 4.904 4.320 -0.000 0.000 0.283 11 A C 0.249 177.957 177.584 0.206 0.000 1.412 11 A CA 0.073 52.206 52.037 0.159 0.000 1.053 11 A CB -1.063 17.968 19.000 0.050 0.000 1.082 11 A HN 1.126 9.276 8.150 -0.000 0.000 0.639 12 D N -2.184 118.384 120.400 0.280 0.000 2.759 12 D HA 0.087 4.727 4.640 -0.000 0.000 0.321 12 D C -0.247 176.306 176.300 0.422 0.000 1.267 12 D CA -0.298 53.788 54.000 0.143 0.000 0.933 12 D CB -0.290 40.504 40.800 -0.010 0.000 1.431 12 D HN 0.113 8.483 8.370 -0.000 0.000 0.504 13 N N -1.867 116.963 118.700 0.217 0.000 2.251 13 N HA 0.087 4.827 4.740 -0.000 0.000 0.217 13 N C 0.319 175.897 175.510 0.114 0.000 1.124 13 N CA -0.397 52.802 53.050 0.248 0.000 0.843 13 N CB 0.284 38.912 38.487 0.236 0.000 1.024 13 N HN 0.241 8.621 8.380 -0.000 0.000 0.501 14 T N -0.079 114.523 114.554 0.080 0.000 2.836 14 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 14 T C 1.781 176.505 174.700 0.040 0.000 1.080 14 T CA 1.788 63.915 62.100 0.045 0.000 1.128 14 T CB -0.621 68.266 68.868 0.031 0.000 0.839 14 T HN 0.752 8.992 8.240 -0.000 0.000 0.507 15 G N 0.827 109.659 108.800 0.053 0.000 2.225 15 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.254 15 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.254 15 G C 0.302 175.212 174.900 0.018 0.000 0.988 15 G CA 0.081 45.201 45.100 0.032 0.000 0.625 15 G HN 1.018 9.308 8.290 -0.000 0.000 0.527 16 A N -0.089 122.741 122.820 0.017 0.000 2.462 16 A HA 0.710 5.030 4.320 -0.000 0.000 0.243 16 A C 1.389 178.976 177.584 0.005 0.000 1.076 16 A CA 0.915 52.954 52.037 0.003 0.000 0.773 16 A CB 0.448 19.445 19.000 -0.006 0.000 1.010 16 A HN 0.241 8.391 8.150 -0.000 0.000 0.493 17 R N 0.442 120.939 120.500 -0.004 0.000 2.164 17 R HA 0.247 4.587 4.340 -0.000 0.000 0.198 17 R C -0.117 176.181 176.300 -0.003 0.000 1.028 17 R CA 1.107 57.205 56.100 -0.004 0.000 1.083 17 R CB -0.119 30.179 30.300 -0.004 0.000 1.026 17 R HN 0.771 9.041 8.270 -0.000 0.000 0.514 18 K N 0.485 120.877 120.400 -0.014 0.000 2.464 18 K HA 0.507 4.827 4.320 -0.000 0.000 0.253 18 K C -0.794 175.716 176.600 -0.149 0.000 0.933 18 K CA -0.497 55.768 56.287 -0.037 0.000 0.801 18 K CB 2.763 35.294 32.500 0.052 0.000 1.271 18 K HN -0.000 8.250 8.250 -0.000 0.000 0.430 19 I N -0.821 119.617 120.570 -0.220 0.000 2.730 19 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 19 I C -0.952 174.876 176.117 -0.481 0.000 1.089 19 I CA -1.087 60.032 61.300 -0.303 0.000 1.041 19 I CB 2.172 40.075 38.000 -0.161 0.000 1.235 19 I HN 0.573 8.783 8.210 -0.000 0.000 0.423 20 M N 6.311 125.598 119.600 -0.521 0.000 2.129 20 M HA 0.366 4.846 4.480 -0.000 0.000 0.348 20 M C -0.365 175.845 176.300 -0.151 0.000 1.116 20 M CA -0.418 54.640 55.300 -0.403 0.000 1.022 20 M CB 1.226 33.623 32.600 -0.339 0.000 1.599 20 M HN 1.013 9.303 8.290 -0.000 0.000 0.449 21 C N 6.179 125.437 119.300 -0.069 0.000 2.611 21 C HA 0.109 4.568 4.460 -0.000 0.000 0.416 21 C C 1.298 176.279 174.990 -0.015 0.000 1.366 21 C CA -0.310 58.691 59.018 -0.029 0.000 1.761 21 C CB -0.310 27.432 27.740 0.002 0.000 2.619 21 C HN 0.981 9.211 8.230 -0.000 0.000 0.606 22 I N 2.875 123.435 120.570 -0.016 0.000 3.883 22 I HA 0.337 4.506 4.170 -0.000 0.000 0.305 22 I C 0.867 176.980 176.117 -0.006 0.000 1.247 22 I CA 0.764 62.058 61.300 -0.010 0.000 1.350 22 I CB -0.460 37.531 38.000 -0.015 0.000 1.194 22 I HN 0.843 9.053 8.210 -0.000 0.000 0.441 23 R N -0.333 120.163 120.500 -0.006 0.000 2.604 23 R HA 0.409 4.749 4.340 -0.000 0.000 0.261 23 R C -1.719 174.579 176.300 -0.003 0.000 1.080 23 R CA -0.398 55.699 56.100 -0.006 0.000 0.917 23 R CB 1.822 32.118 30.300 -0.006 0.000 1.252 23 R HN -0.198 8.072 8.270 -0.000 0.000 0.456 24 V N 5.898 125.810 119.914 -0.005 0.000 2.432 24 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 24 V C -0.671 175.425 176.094 0.003 0.000 1.043 24 V CA -0.454 61.847 62.300 0.003 0.000 0.925 24 V CB 1.089 32.917 31.823 0.007 0.000 0.985 24 V HN 0.774 8.964 8.190 -0.000 0.000 0.466 25 L N 8.360 129.590 121.223 0.013 0.000 2.389 25 L HA 0.440 4.780 4.340 -0.000 0.000 0.265 25 L C 0.681 177.564 176.870 0.022 0.000 1.167 25 L CA 0.028 54.877 54.840 0.016 0.000 1.045 25 L CB -0.233 41.840 42.059 0.023 0.000 1.351 25 L HN 0.802 9.032 8.230 -0.000 0.000 0.419 26 K N 0.752 121.160 120.400 0.014 0.000 3.794 26 K HA 0.460 4.780 4.320 -0.000 0.000 0.302 26 K C 0.890 177.495 176.600 0.007 0.000 0.990 26 K CA -0.360 55.937 56.287 0.016 0.000 1.564 26 K CB -0.062 32.450 32.500 0.019 0.000 3.353 26 K HN 0.406 8.656 8.250 -0.000 0.000 1.009 27 G N 0.590 109.392 108.800 0.003 0.000 2.466 27 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.279 27 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.279 27 G C 0.949 175.846 174.900 -0.005 0.000 1.410 27 G CA 0.617 45.717 45.100 -0.000 0.000 1.065 27 G HN 0.451 8.741 8.290 -0.000 0.000 0.547 28 S N -0.260 115.436 115.700 -0.007 0.000 2.440 28 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 28 S C 1.170 175.761 174.600 -0.016 0.000 1.010 28 S CA 1.932 60.126 58.200 -0.009 0.000 0.972 28 S CB -0.328 62.867 63.200 -0.008 0.000 0.774 28 S HN 1.026 9.336 8.310 -0.000 0.000 0.501 29 N N -0.136 118.551 118.700 -0.022 0.000 2.471 29 N HA 0.235 4.975 4.740 -0.000 0.000 0.253 29 N C -0.522 174.956 175.510 -0.054 0.000 1.451 29 N CA 0.159 53.188 53.050 -0.036 0.000 1.068 29 N CB -0.547 37.920 38.487 -0.033 0.000 1.396 29 N HN 0.341 8.721 8.380 -0.000 0.000 0.524 30 A N 1.059 123.850 122.820 -0.048 0.000 2.531 30 A HA 0.248 4.568 4.320 -0.000 0.000 0.236 30 A C 1.224 178.725 177.584 -0.139 0.000 1.062 30 A CA 0.024 52.023 52.037 -0.063 0.000 0.760 30 A CB 0.674 19.658 19.000 -0.027 0.000 0.995 30 A HN 0.262 8.412 8.150 -0.000 0.000 0.501 31 K N 0.849 121.106 120.400 -0.239 0.000 2.021 31 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 31 K C -0.366 175.792 176.600 -0.737 0.000 1.047 31 K CA 1.519 57.451 56.287 -0.592 0.000 0.943 31 K CB -0.217 31.758 32.500 -0.875 0.000 0.725 31 K HN 0.769 9.019 8.250 -0.000 0.000 0.439 32 Y N -0.795 119.512 120.300 0.012 0.000 2.545 32 Y HA 0.548 5.098 4.550 -0.000 0.000 0.348 32 Y C -0.283 175.624 175.900 0.010 0.000 1.002 32 Y CA -1.462 56.645 58.100 0.012 0.000 1.039 32 Y CB 1.602 40.070 38.460 0.013 0.000 1.271 32 Y HN -0.081 8.199 8.280 -0.000 0.000 0.467 33 A N 1.007 123.924 122.820 0.160 0.000 2.312 33 A HA 0.761 5.081 4.320 -0.000 0.000 0.326 33 A C -0.137 177.496 177.584 0.082 0.000 1.172 33 A CA -0.325 51.767 52.037 0.091 0.000 0.821 33 A CB 1.456 20.486 19.000 0.049 0.000 1.166 33 A HN 0.752 8.902 8.150 -0.000 0.000 0.493 34 T N 0.106 114.693 114.554 0.054 0.000 2.633 34 T HA 0.465 4.815 4.350 -0.000 0.000 0.262 34 T C -0.461 174.237 174.700 -0.002 0.000 0.920 34 T CA -0.346 61.773 62.100 0.032 0.000 1.062 34 T CB 0.682 69.574 68.868 0.040 0.000 1.390 34 T HN 0.626 8.866 8.240 -0.000 0.000 0.549 35 V N 1.803 121.714 119.914 -0.006 0.000 2.509 35 V HA 0.385 4.505 4.120 -0.000 0.000 0.297 35 V C 1.635 177.696 176.094 -0.055 0.000 1.014 35 V CA 1.666 63.940 62.300 -0.044 0.000 1.127 35 V CB 0.009 31.825 31.823 -0.011 0.000 0.925 35 V HN 1.297 9.487 8.190 -0.000 0.000 0.480 36 G N 3.708 112.425 108.800 -0.139 0.000 2.136 36 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.242 36 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.242 36 G C -0.160 174.708 174.900 -0.054 0.000 0.989 36 G CA 0.021 45.017 45.100 -0.172 0.000 0.682 36 G HN 0.669 8.959 8.290 -0.000 0.000 0.522 37 D N -0.444 119.926 120.400 -0.049 0.000 2.268 37 D HA 0.587 5.227 4.640 -0.000 0.000 0.249 37 D C 0.625 176.926 176.300 0.001 0.000 1.008 37 D CA -0.328 53.684 54.000 0.019 0.000 0.939 37 D CB 2.073 42.889 40.800 0.026 0.000 1.170 37 D HN 0.113 8.483 8.370 -0.000 0.000 0.468 38 V N 1.529 121.478 119.914 0.058 0.000 2.644 38 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 38 V C 0.499 176.607 176.094 0.024 0.000 1.053 38 V CA -0.650 61.683 62.300 0.054 0.000 0.987 38 V CB 1.209 33.092 31.823 0.100 0.000 1.006 38 V HN 0.419 8.609 8.190 -0.000 0.000 0.472 39 I N 0.967 121.542 120.570 0.008 0.000 2.865 39 I HA 0.769 4.939 4.170 -0.000 0.000 0.302 39 I C -0.622 175.494 176.117 -0.001 0.000 1.140 39 I CA -1.056 60.245 61.300 0.002 0.000 1.021 39 I CB 2.200 40.195 38.000 -0.007 0.000 1.233 39 I HN 0.279 8.489 8.210 -0.000 0.000 0.427 40 V N 3.282 123.194 119.914 -0.003 0.000 2.834 40 V HA 0.832 4.952 4.120 -0.000 0.000 0.301 40 V C 0.536 176.618 176.094 -0.021 0.000 1.066 40 V CA 0.052 62.347 62.300 -0.009 0.000 1.052 40 V CB 0.983 32.802 31.823 -0.006 0.000 1.021 40 V HN 1.032 9.222 8.190 -0.000 0.000 0.480 41 A N 2.352 125.154 122.820 -0.030 0.000 2.594 41 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 41 A C -0.341 177.210 177.584 -0.055 0.000 1.061 41 A CA -0.149 51.858 52.037 -0.050 0.000 0.689 41 A CB 1.627 20.587 19.000 -0.067 0.000 1.280 41 A HN 1.132 9.282 8.150 -0.000 0.000 0.406 42 S N 0.506 116.163 115.700 -0.070 0.000 2.601 42 S HA 0.594 5.064 4.470 -0.000 0.000 0.271 42 S C -0.172 174.368 174.600 -0.100 0.000 1.305 42 S CA -0.445 57.715 58.200 -0.067 0.000 1.022 42 S CB 1.154 64.321 63.200 -0.055 0.000 0.940 42 S HN 1.291 9.601 8.310 -0.000 0.000 0.525 43 V N 4.276 124.145 119.914 -0.075 0.000 2.334 43 V HA 0.291 4.411 4.120 -0.000 0.000 0.267 43 V C 0.901 176.949 176.094 -0.076 0.000 1.040 43 V CA -0.524 61.728 62.300 -0.079 0.000 0.866 43 V CB 0.766 32.562 31.823 -0.045 0.000 1.019 43 V HN 0.883 9.073 8.190 -0.000 0.000 0.468 44 K N 3.278 123.604 120.400 -0.122 0.000 2.211 44 K HA 0.124 4.443 4.320 -0.000 0.000 0.201 44 K C 0.677 177.277 176.600 0.000 0.000 1.052 44 K CA 0.628 56.872 56.287 -0.072 0.000 0.973 44 K CB 0.514 32.916 32.500 -0.162 0.000 0.766 44 K HN 0.927 9.177 8.250 -0.000 0.000 0.466 45 E N -0.912 119.283 120.200 -0.009 0.000 2.343 45 E HA 0.652 5.002 4.350 -0.000 0.000 0.278 45 E C -1.598 175.002 176.600 0.000 0.000 0.910 45 E CA -0.974 55.435 56.400 0.015 0.000 0.757 45 E CB 2.204 31.931 29.700 0.045 0.000 1.218 45 E HN -0.057 8.303 8.360 -0.000 0.000 0.435 46 A N 2.367 125.189 122.820 0.003 0.000 2.610 46 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 46 A C -1.451 176.134 177.584 0.001 0.000 1.086 46 A CA -0.787 51.249 52.037 -0.000 0.000 0.677 46 A CB 1.008 20.007 19.000 -0.003 0.000 1.278 46 A HN 0.498 8.648 8.150 -0.000 0.000 0.414 47 I N 1.359 121.930 120.570 0.001 0.000 2.720 47 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 47 I C -1.180 174.939 176.117 0.003 0.000 1.090 47 I CA -1.354 59.946 61.300 0.001 0.000 1.384 47 I CB 0.342 38.342 38.000 -0.000 0.000 1.420 47 I HN 0.545 8.755 8.210 -0.000 0.000 0.575 48 P HA -0.169 4.251 4.420 -0.000 0.000 0.207 48 P C 0.203 177.506 177.300 0.005 0.000 0.926 48 P CA 1.465 64.567 63.100 0.004 0.000 0.982 48 P CB 0.054 31.755 31.700 0.003 0.000 0.686 49 R N 0.570 121.073 120.500 0.006 0.000 3.385 49 R HA 0.233 4.573 4.340 -0.000 0.000 0.236 49 R C 0.953 177.259 176.300 0.009 0.000 1.663 49 R CA 0.099 56.203 56.100 0.007 0.000 1.444 49 R CB -1.715 28.589 30.300 0.007 0.000 1.218 49 R HN 0.202 8.472 8.270 -0.000 0.000 0.575 50 G N 0.054 108.860 108.800 0.009 0.000 2.664 50 G HA2 0.206 4.166 3.960 -0.000 0.000 0.242 50 G HA3 0.206 4.166 3.960 -0.000 0.000 0.242 50 G C 0.861 175.768 174.900 0.011 0.000 1.225 50 G CA 0.017 45.124 45.100 0.012 0.000 0.849 50 G HN 0.327 8.617 8.290 -0.000 0.000 0.581 51 A N -0.271 122.557 122.820 0.013 0.000 2.239 51 A HA 0.416 4.736 4.320 -0.000 0.000 0.209 51 A C 0.687 178.275 177.584 0.007 0.000 1.171 51 A CA 0.724 52.767 52.037 0.010 0.000 0.768 51 A CB -0.094 18.913 19.000 0.012 0.000 0.790 51 A HN 0.799 8.949 8.150 -0.000 0.000 0.478 52 V N -0.738 119.180 119.914 0.006 0.000 2.969 52 V HA 0.409 4.528 4.120 -0.000 0.000 0.304 52 V C -1.216 174.878 176.094 0.001 0.000 1.192 52 V CA -0.858 61.443 62.300 0.002 0.000 0.962 52 V CB 2.448 34.272 31.823 0.002 0.000 1.045 52 V HN 0.450 8.640 8.190 -0.000 0.000 0.428 53 K N 2.364 122.762 120.400 -0.003 0.000 2.395 53 K HA 0.579 4.899 4.320 -0.000 0.000 0.247 53 K C -0.771 175.825 176.600 -0.007 0.000 0.973 53 K CA -0.868 55.417 56.287 -0.003 0.000 0.828 53 K CB 2.074 34.573 32.500 -0.001 0.000 1.272 53 K HN 0.676 8.926 8.250 -0.000 0.000 0.439 54 E N 0.416 120.613 120.200 -0.006 0.000 2.652 54 E HA -0.030 4.320 4.350 -0.000 0.000 0.255 54 E C 0.697 177.293 176.600 -0.008 0.000 0.952 54 E CA 1.235 57.630 56.400 -0.008 0.000 0.947 54 E CB 0.201 29.901 29.700 -0.000 0.000 0.912 54 E HN 0.856 9.216 8.360 -0.000 0.000 0.489 55 G N 3.553 112.345 108.800 -0.013 0.000 2.339 55 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.209 55 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.209 55 G C -0.194 174.697 174.900 -0.013 0.000 1.015 55 G CA -0.253 44.841 45.100 -0.010 0.000 0.635 55 G HN 0.571 8.861 8.290 -0.000 0.000 0.499 56 D N 1.272 121.663 120.400 -0.014 0.000 2.458 56 D HA 0.411 5.051 4.640 -0.000 0.000 0.243 56 D C 0.640 176.929 176.300 -0.019 0.000 1.146 56 D CA 0.127 54.119 54.000 -0.013 0.000 0.877 56 D CB 1.633 42.426 40.800 -0.011 0.000 1.176 56 D HN 0.244 8.614 8.370 -0.000 0.000 0.461 57 V N 3.541 123.446 119.914 -0.015 0.000 2.455 57 V HA 0.292 4.411 4.120 -0.000 0.000 0.273 57 V C 0.610 176.696 176.094 -0.015 0.000 1.045 57 V CA -0.260 62.029 62.300 -0.017 0.000 0.976 57 V CB 0.894 32.709 31.823 -0.012 0.000 0.993 57 V HN 0.413 8.603 8.190 -0.000 0.000 0.475 58 V N 3.343 123.246 119.914 -0.019 0.000 3.158 58 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 58 V C -0.577 175.510 176.094 -0.011 0.000 1.181 58 V CA -1.180 61.112 62.300 -0.013 0.000 1.054 58 V CB 2.328 34.141 31.823 -0.016 0.000 1.085 58 V HN 0.690 8.880 8.190 -0.000 0.000 0.446 59 K N 0.730 121.129 120.400 -0.002 0.000 2.123 59 K HA 0.938 5.258 4.320 -0.000 0.000 0.248 59 K C -0.574 176.026 176.600 0.001 0.000 0.969 59 K CA -0.175 56.115 56.287 0.005 0.000 0.882 59 K CB 1.920 34.432 32.500 0.021 0.000 1.080 59 K HN 1.335 9.585 8.250 -0.000 0.000 0.441 60 A N 0.545 123.364 122.820 -0.002 0.000 2.599 60 A HA 0.427 4.747 4.320 -0.000 0.000 0.294 60 A C -1.888 175.665 177.584 -0.051 0.000 1.055 60 A CA -0.664 51.360 52.037 -0.023 0.000 0.683 60 A CB 1.464 20.441 19.000 -0.038 0.000 1.278 60 A HN 0.403 8.553 8.150 -0.000 0.000 0.412 61 V N 1.846 121.690 119.914 -0.117 0.000 2.435 61 V HA 0.580 4.700 4.120 -0.000 0.000 0.290 61 V C -0.258 175.699 176.094 -0.229 0.000 1.030 61 V CA -0.482 61.674 62.300 -0.239 0.000 0.881 61 V CB 1.512 32.989 31.823 -0.576 0.000 0.983 61 V HN 0.952 9.142 8.190 -0.000 0.000 0.445 62 V N 7.553 127.354 119.914 -0.188 0.000 2.485 62 V HA 0.073 4.193 4.120 -0.000 0.000 0.287 62 V C 1.066 177.036 176.094 -0.206 0.000 1.022 62 V CA 1.173 63.382 62.300 -0.151 0.000 1.067 62 V CB 1.207 32.974 31.823 -0.092 0.000 0.967 62 V HN 0.957 9.147 8.190 -0.000 0.000 0.479 63 V N 3.805 123.592 119.914 -0.211 0.000 3.612 63 V HA 0.492 4.612 4.120 -0.000 0.000 0.268 63 V C 0.680 176.561 176.094 -0.355 0.000 1.365 63 V CA 0.226 62.374 62.300 -0.254 0.000 1.044 63 V CB 0.175 31.857 31.823 -0.235 0.000 0.820 63 V HN 0.757 8.947 8.190 -0.000 0.000 0.444 64 R N 0.762 121.044 120.500 -0.363 0.000 2.626 64 R HA 0.649 4.989 4.340 -0.000 0.000 0.274 64 R C -1.058 175.117 176.300 -0.208 0.000 1.031 64 R CA 0.352 56.098 56.100 -0.591 0.000 0.898 64 R CB 2.283 32.116 30.300 -0.779 0.000 1.222 64 R HN 0.513 8.783 8.270 -0.000 0.000 0.455 65 T N -1.488 113.066 114.554 0.001 0.000 2.906 65 T HA 0.290 4.640 4.350 -0.000 0.000 0.295 65 T C 0.477 175.280 174.700 0.171 0.000 1.061 65 T CA -0.940 61.211 62.100 0.086 0.000 1.000 65 T CB 2.343 71.252 68.868 0.069 0.000 1.103 65 T HN 0.481 8.721 8.240 -0.000 0.000 0.486 66 K N 0.956 121.417 120.400 0.101 0.000 2.155 66 K HA 0.139 4.459 4.320 -0.000 0.000 0.203 66 K C 0.796 177.431 176.600 0.058 0.000 1.052 66 K CA 0.885 57.224 56.287 0.086 0.000 0.948 66 K CB -0.169 32.364 32.500 0.054 0.000 0.728 66 K HN 0.578 8.828 8.250 -0.000 0.000 0.448 67 K N 2.459 122.883 120.400 0.040 0.000 2.322 67 K HA -0.013 4.306 4.320 -0.000 0.000 0.283 67 K C -0.507 176.110 176.600 0.028 0.000 1.042 67 K CA -0.334 55.960 56.287 0.011 0.000 0.958 67 K CB 0.475 32.961 32.500 -0.024 0.000 0.984 67 K HN 0.195 8.445 8.250 -0.000 0.000 0.473 68 E N 3.712 123.915 120.200 0.006 0.000 2.422 68 E HA -0.013 4.337 4.350 -0.000 0.000 0.260 68 E C -0.636 175.972 176.600 0.013 0.000 1.108 68 E CA 0.078 56.480 56.400 0.002 0.000 0.943 68 E CB 0.496 30.182 29.700 -0.023 0.000 0.961 68 E HN 0.465 8.825 8.360 -0.000 0.000 0.443 69 I N 1.531 122.112 120.570 0.020 0.000 2.389 69 I HA 0.211 4.381 4.170 -0.000 0.000 0.288 69 I C 0.229 176.353 176.117 0.012 0.000 0.999 69 I CA -0.524 60.792 61.300 0.028 0.000 1.129 69 I CB 1.628 39.664 38.000 0.060 0.000 1.288 69 I HN 0.319 8.529 8.210 -0.000 0.000 0.444 70 K N 6.161 126.566 120.400 0.008 0.000 2.185 70 K HA 0.615 4.935 4.320 -0.000 0.000 0.271 70 K C -0.418 176.189 176.600 0.012 0.000 1.013 70 K CA -0.609 55.681 56.287 0.005 0.000 0.943 70 K CB 1.005 33.506 32.500 0.001 0.000 0.998 70 K HN 0.459 8.709 8.250 -0.000 0.000 0.468 71 R N 1.739 122.244 120.500 0.009 0.000 2.750 71 R HA 0.202 4.542 4.340 -0.000 0.000 0.281 71 R C -1.841 174.465 176.300 0.010 0.000 0.972 71 R CA -1.950 54.158 56.100 0.013 0.000 0.912 71 R CB 1.396 31.704 30.300 0.013 0.000 1.187 71 R HN 0.404 8.674 8.270 -0.000 0.000 0.464 72 P HA -0.202 4.218 4.420 -0.000 0.000 0.223 72 P C 0.273 177.577 177.300 0.007 0.000 1.144 72 P CA 1.331 64.437 63.100 0.010 0.000 0.783 72 P CB 0.226 31.933 31.700 0.012 0.000 0.771 73 D N -1.117 119.287 120.400 0.007 0.000 2.347 73 D HA 0.014 4.653 4.640 -0.000 0.000 0.213 73 D C 1.548 177.848 176.300 0.001 0.000 0.985 73 D CA 1.120 55.122 54.000 0.004 0.000 0.879 73 D CB -0.653 40.150 40.800 0.004 0.000 0.919 73 D HN 0.282 8.652 8.370 -0.000 0.000 0.526 74 G N -0.223 108.577 108.800 0.001 0.000 2.211 74 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.201 74 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.201 74 G C 0.273 175.169 174.900 -0.006 0.000 0.997 74 G CA 0.332 45.431 45.100 -0.002 0.000 0.652 74 G HN 0.709 8.999 8.290 -0.000 0.000 0.500 75 S N 0.073 115.769 115.700 -0.006 0.000 2.669 75 S HA 0.919 5.389 4.470 -0.000 0.000 0.270 75 S C 0.290 174.882 174.600 -0.013 0.000 1.225 75 S CA 1.022 59.215 58.200 -0.012 0.000 0.991 75 S CB 1.775 64.967 63.200 -0.013 0.000 0.987 75 S HN 1.993 10.303 8.310 -0.000 0.000 0.552 76 A N 1.739 124.544 122.820 -0.024 0.000 2.566 76 A HA 0.844 5.164 4.320 -0.000 0.000 0.292 76 A C -1.145 176.406 177.584 -0.054 0.000 1.112 76 A CA -0.811 51.210 52.037 -0.028 0.000 0.707 76 A CB 1.184 20.168 19.000 -0.026 0.000 1.302 76 A HN 1.097 9.247 8.150 -0.000 0.000 0.409 77 I N -0.062 120.467 120.570 -0.069 0.000 2.827 77 I HA 0.730 4.900 4.170 -0.000 0.000 0.298 77 I C -1.050 174.951 176.117 -0.193 0.000 1.235 77 I CA -0.722 60.483 61.300 -0.159 0.000 1.021 77 I CB 1.976 39.873 38.000 -0.173 0.000 1.259 77 I HN 0.920 9.130 8.210 -0.000 0.000 0.427 78 R N 5.446 125.747 120.500 -0.331 0.000 2.673 78 R HA 0.605 4.945 4.340 -0.000 0.000 0.281 78 R C -2.170 173.874 176.300 -0.426 0.000 0.991 78 R CA -0.356 55.606 56.100 -0.230 0.000 0.896 78 R CB 1.763 31.999 30.300 -0.105 0.000 1.201 78 R HN 0.483 8.753 8.270 -0.000 0.000 0.457 79 F N 0.710 120.657 119.950 -0.005 0.000 2.572 79 F HA 0.324 4.851 4.527 -0.000 0.000 0.342 79 F C 0.916 176.716 175.800 -0.001 0.000 1.064 79 F CA -0.622 57.377 58.000 -0.001 0.000 1.008 79 F CB 1.458 40.458 39.000 -0.000 0.000 1.303 79 F HN 0.575 8.876 8.300 -0.000 0.000 0.492 80 D N -0.357 120.163 120.400 0.200 0.000 2.340 80 D HA 0.085 4.725 4.640 -0.000 0.000 0.220 80 D C -0.490 175.869 176.300 0.097 0.000 1.039 80 D CA 0.725 54.789 54.000 0.107 0.000 0.866 80 D CB -0.142 40.705 40.800 0.078 0.000 0.913 80 D HN 0.515 8.885 8.370 -0.000 0.000 0.523 81 D N -1.604 118.869 120.400 0.122 0.000 2.759 81 D HA 0.202 4.842 4.640 -0.000 0.000 0.321 81 D C -1.084 175.250 176.300 0.057 0.000 1.267 81 D CA -0.843 53.201 54.000 0.073 0.000 0.933 81 D CB 0.086 40.916 40.800 0.050 0.000 1.431 81 D HN -0.231 8.139 8.370 -0.000 0.000 0.504 82 N N -1.004 117.714 118.700 0.030 0.000 2.372 82 N HA 0.697 5.437 4.740 -0.000 0.000 0.285 82 N C -1.226 174.270 175.510 -0.024 0.000 1.008 82 N CA -0.717 52.335 53.050 0.003 0.000 0.880 82 N CB 2.262 40.762 38.487 0.023 0.000 1.239 82 N HN 0.665 9.045 8.380 -0.000 0.000 0.484 83 A N 1.094 123.869 122.820 -0.075 0.000 2.393 83 A HA 0.897 5.216 4.320 -0.000 0.000 0.306 83 A C -1.016 176.508 177.584 -0.099 0.000 1.050 83 A CA -0.665 51.325 52.037 -0.079 0.000 0.724 83 A CB 1.184 20.127 19.000 -0.096 0.000 1.248 83 A HN 0.683 8.833 8.150 -0.000 0.000 0.424 84 A N 1.039 123.813 122.820 -0.076 0.000 2.354 84 A HA 0.800 5.120 4.320 -0.000 0.000 0.321 84 A C -0.931 176.609 177.584 -0.074 0.000 1.125 84 A CA -0.567 51.415 52.037 -0.091 0.000 0.799 84 A CB 1.410 20.364 19.000 -0.076 0.000 1.293 84 A HN 1.229 9.379 8.150 -0.000 0.000 0.452 85 V N 2.037 121.896 119.914 -0.092 0.000 2.417 85 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 85 V C -0.356 175.713 176.094 -0.042 0.000 1.024 85 V CA -0.330 61.933 62.300 -0.061 0.000 0.861 85 V CB 1.192 32.968 31.823 -0.078 0.000 0.985 85 V HN 0.719 8.909 8.190 -0.000 0.000 0.436 86 I N 6.360 126.918 120.570 -0.019 0.000 2.710 86 I HA 0.085 4.255 4.170 -0.000 0.000 0.286 86 I C 0.145 176.266 176.117 0.006 0.000 1.181 86 I CA 0.935 62.230 61.300 -0.009 0.000 1.430 86 I CB 0.143 38.141 38.000 -0.004 0.000 1.367 86 I HN 0.292 8.502 8.210 -0.000 0.000 0.577 87 I N 5.658 126.239 120.570 0.019 0.000 2.846 87 I HA 0.329 4.499 4.170 -0.000 0.000 0.307 87 I C 0.020 176.160 176.117 0.038 0.000 1.053 87 I CA -0.776 60.554 61.300 0.050 0.000 1.050 87 I CB 1.759 39.812 38.000 0.088 0.000 1.239 87 I HN 0.646 8.856 8.210 -0.000 0.000 0.439 88 N N 2.117 120.842 118.700 0.040 0.000 2.472 88 N HA 0.163 4.903 4.740 -0.000 0.000 0.289 88 N C 0.232 175.756 175.510 0.023 0.000 1.156 88 N CA -0.290 52.774 53.050 0.024 0.000 0.940 88 N CB 1.244 39.740 38.487 0.015 0.000 1.200 88 N HN 0.415 8.795 8.380 -0.000 0.000 0.511 89 N N 0.574 119.281 118.700 0.012 0.000 2.513 89 N HA -0.136 4.604 4.740 -0.000 0.000 0.187 89 N C 0.436 175.946 175.510 -0.000 0.000 1.056 89 N CA 1.377 54.432 53.050 0.008 0.000 0.907 89 N CB 0.111 38.600 38.487 0.003 0.000 0.954 89 N HN 0.576 8.956 8.380 -0.000 0.000 0.445 90 Q N -0.586 119.211 119.800 -0.005 0.000 2.219 90 Q HA 0.282 4.621 4.340 -0.000 0.000 0.209 90 Q C -0.133 175.845 176.000 -0.037 0.000 0.854 90 Q CA -0.140 55.650 55.803 -0.023 0.000 0.960 90 Q CB 1.043 29.768 28.738 -0.022 0.000 1.116 90 Q HN 0.112 8.382 8.270 -0.000 0.000 0.500 91 L N 0.085 121.305 121.223 -0.006 0.000 4.696 91 L HA -0.187 4.153 4.340 -0.000 0.000 0.398 91 L C -0.565 176.329 176.870 0.040 0.000 0.971 91 L CA 0.939 55.784 54.840 0.010 0.000 1.427 91 L CB -2.018 39.947 42.059 -0.157 0.000 1.965 91 L HN 0.406 8.636 8.230 -0.000 0.000 0.593 92 E N 2.163 122.379 120.200 0.027 0.000 2.277 92 E HA 0.390 4.740 4.350 -0.000 0.000 0.274 92 E C -1.994 174.634 176.600 0.048 0.000 1.022 92 E CA -1.843 54.577 56.400 0.033 0.000 0.853 92 E CB 0.904 30.608 29.700 0.007 0.000 1.086 92 E HN 0.053 8.413 8.360 -0.000 0.000 0.397 93 P HA 0.037 4.457 4.420 -0.000 0.000 0.271 93 P C -0.026 177.280 177.300 0.010 0.000 1.216 93 P CA 0.059 63.174 63.100 0.026 0.000 0.771 93 P CB 0.781 32.486 31.700 0.007 0.000 0.864 94 R N 1.765 122.271 120.500 0.009 0.000 2.280 94 R HA 0.048 4.388 4.340 -0.000 0.000 0.207 94 R C 1.465 177.765 176.300 0.000 0.000 1.043 94 R CA 0.577 56.680 56.100 0.005 0.000 1.006 94 R CB -0.190 30.114 30.300 0.007 0.000 0.885 94 R HN 0.582 8.852 8.270 -0.000 0.000 0.467 95 G N -0.466 108.330 108.800 -0.007 0.000 2.510 95 G HA2 0.128 4.088 3.960 -0.000 0.000 0.280 95 G HA3 0.128 4.088 3.960 -0.000 0.000 0.280 95 G C 0.691 175.572 174.900 -0.031 0.000 1.386 95 G CA 0.264 45.354 45.100 -0.016 0.000 1.047 95 G HN 0.199 8.489 8.290 -0.000 0.000 0.527 96 T N -3.906 110.616 114.554 -0.052 0.000 3.009 96 T HA 0.362 4.712 4.350 -0.000 0.000 0.267 96 T C 0.707 175.340 174.700 -0.111 0.000 0.942 96 T CA -0.218 61.847 62.100 -0.059 0.000 0.883 96 T CB 0.416 69.264 68.868 -0.034 0.000 1.192 96 T HN 0.325 8.565 8.240 -0.000 0.000 0.524 97 R N 1.023 121.406 120.500 -0.195 0.000 2.837 97 R HA 0.759 5.099 4.340 -0.000 0.000 0.271 97 R C -1.406 174.601 176.300 -0.489 0.000 0.993 97 R CA -0.666 55.213 56.100 -0.368 0.000 0.931 97 R CB 2.391 32.366 30.300 -0.543 0.000 1.206 97 R HN 0.266 8.536 8.270 -0.000 0.000 0.474 98 V N 0.229 119.831 119.914 -0.519 0.000 2.638 98 V HA 0.652 4.772 4.120 -0.000 0.000 0.306 98 V C -1.366 174.431 176.094 -0.495 0.000 1.052 98 V CA -0.780 61.232 62.300 -0.481 0.000 0.885 98 V CB 1.503 33.202 31.823 -0.207 0.000 0.999 98 V HN 0.538 8.728 8.190 -0.000 0.000 0.424 99 F N 4.138 124.074 119.950 -0.023 0.000 2.422 99 F HA 0.952 5.478 4.527 -0.000 0.000 0.333 99 F C 1.048 176.834 175.800 -0.024 0.000 1.095 99 F CA 0.291 58.281 58.000 -0.017 0.000 1.038 99 F CB 1.528 40.520 39.000 -0.013 0.000 1.156 99 F HN 1.246 9.546 8.300 -0.000 0.000 0.483 100 G N 2.455 111.355 108.800 0.168 0.000 2.733 100 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 100 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 100 G C -3.096 171.832 174.900 0.046 0.000 1.373 100 G CA -1.495 43.663 45.100 0.097 0.000 0.838 100 G HN 0.523 8.813 8.290 -0.000 0.000 0.588 101 P HA 0.488 4.908 4.420 -0.000 0.000 0.270 101 P C 0.277 177.558 177.300 -0.032 0.000 1.223 101 P CA 0.397 63.545 63.100 0.079 0.000 0.785 101 P CB 1.320 33.151 31.700 0.219 0.000 0.923 102 V N -2.883 117.019 119.914 -0.020 0.000 3.007 102 V HA 0.825 4.945 4.120 -0.000 0.000 0.311 102 V C -0.440 175.654 176.094 -0.000 0.000 1.120 102 V CA -1.536 60.686 62.300 -0.130 0.000 0.980 102 V CB 1.418 33.172 31.823 -0.116 0.000 1.033 102 V HN 0.683 8.873 8.190 -0.000 0.000 0.429 103 A N 3.377 126.174 122.820 -0.037 0.000 2.454 103 A HA 0.467 4.787 4.320 -0.000 0.000 0.260 103 A C 1.289 178.912 177.584 0.064 0.000 1.106 103 A CA 0.196 52.307 52.037 0.123 0.000 0.780 103 A CB 0.124 19.200 19.000 0.127 0.000 1.044 103 A HN 1.284 9.434 8.150 -0.000 0.000 0.498 104 R N 1.565 122.114 120.500 0.083 0.000 2.200 104 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 104 R C 0.582 176.913 176.300 0.052 0.000 1.127 104 R CA 1.955 58.089 56.100 0.057 0.000 0.989 104 R CB -0.253 30.079 30.300 0.054 0.000 0.869 104 R HN 0.716 8.986 8.270 -0.000 0.000 0.459 105 E N 1.231 121.464 120.200 0.054 0.000 2.233 105 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 105 E C 1.819 178.455 176.600 0.061 0.000 1.004 105 E CA 1.262 57.693 56.400 0.052 0.000 0.819 105 E CB -0.196 29.532 29.700 0.048 0.000 0.738 105 E HN 0.379 8.739 8.360 -0.000 0.000 0.478 106 L N 0.018 121.265 121.223 0.041 0.000 2.079 106 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 106 L C 2.452 179.412 176.870 0.149 0.000 1.081 106 L CA 1.231 56.106 54.840 0.057 0.000 0.752 106 L CB -0.208 41.840 42.059 -0.018 0.000 0.896 106 L HN 0.126 8.356 8.230 -0.000 0.000 0.433 107 R N 0.951 121.508 120.500 0.094 0.000 2.132 107 R HA -0.238 4.102 4.340 -0.000 0.000 0.233 107 R C 2.092 178.444 176.300 0.086 0.000 1.125 107 R CA 2.299 58.449 56.100 0.083 0.000 0.914 107 R CB -0.606 29.727 30.300 0.055 0.000 0.845 107 R HN 0.433 8.703 8.270 -0.000 0.000 0.431 108 E N 0.412 120.656 120.200 0.073 0.000 2.267 108 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 108 E C 1.292 177.936 176.600 0.074 0.000 0.998 108 E CA 0.970 57.406 56.400 0.060 0.000 0.830 108 E CB -0.134 29.596 29.700 0.051 0.000 0.751 108 E HN 0.339 8.699 8.360 -0.000 0.000 0.491 109 K N 0.208 120.687 120.400 0.133 0.000 2.487 109 K HA 0.056 4.375 4.320 -0.000 0.000 0.192 109 K C 0.919 177.574 176.600 0.091 0.000 1.027 109 K CA 0.637 57.030 56.287 0.176 0.000 1.054 109 K CB 0.431 33.134 32.500 0.337 0.000 0.824 109 K HN 0.280 8.530 8.250 -0.000 0.000 0.510 110 G N 1.859 110.694 108.800 0.059 0.000 2.324 110 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.292 110 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.292 110 G C -0.161 174.613 174.900 -0.211 0.000 1.079 110 G CA -0.312 44.746 45.100 -0.070 0.000 1.026 110 G HN 0.307 8.597 8.290 -0.000 0.000 0.506 111 F N 0.170 120.115 119.950 -0.009 0.000 2.942 111 F HA 0.385 4.912 4.527 -0.000 0.000 0.324 111 F C 2.150 177.941 175.800 -0.016 0.000 1.265 111 F CA -0.778 57.214 58.000 -0.014 0.000 1.255 111 F CB 0.345 39.334 39.000 -0.017 0.000 1.048 111 F HN 0.167 8.467 8.300 -0.000 0.000 0.512 112 M N -0.274 119.376 119.600 0.083 0.000 2.143 112 M HA -0.258 4.222 4.480 -0.000 0.000 0.258 112 M C 2.081 178.410 176.300 0.048 0.000 1.071 112 M CA 1.744 57.077 55.300 0.054 0.000 1.088 112 M CB -0.595 32.016 32.600 0.018 0.000 1.360 112 M HN 0.265 8.555 8.290 -0.000 0.000 0.404 113 K N -0.255 120.172 120.400 0.045 0.000 2.362 113 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 113 K C 1.817 178.437 176.600 0.033 0.000 1.046 113 K CA 0.665 56.970 56.287 0.030 0.000 0.952 113 K CB 0.126 32.638 32.500 0.020 0.000 0.753 113 K HN 0.344 8.594 8.250 -0.000 0.000 0.466 114 I N 0.186 120.795 120.570 0.065 0.000 2.385 114 I HA -0.175 3.995 4.170 -0.000 0.000 0.244 114 I C 2.304 178.423 176.117 0.003 0.000 1.089 114 I CA 0.771 62.087 61.300 0.026 0.000 1.410 114 I CB -0.935 37.081 38.000 0.027 0.000 1.117 114 I HN -0.147 8.063 8.210 -0.000 0.000 0.429 115 V N 2.067 121.997 119.914 0.027 0.000 2.250 115 V HA -0.346 3.773 4.120 -0.000 0.000 0.250 115 V C 2.838 178.935 176.094 0.005 0.000 1.060 115 V CA 2.549 64.859 62.300 0.017 0.000 1.030 115 V CB -1.364 30.480 31.823 0.036 0.000 0.643 115 V HN 0.584 8.774 8.190 -0.000 0.000 0.445 116 S N 0.411 116.116 115.700 0.007 0.000 2.359 116 S HA -0.245 4.225 4.470 -0.000 0.000 0.222 116 S C 1.971 176.561 174.600 -0.016 0.000 1.038 116 S CA 1.946 60.145 58.200 -0.002 0.000 1.051 116 S CB -0.941 62.258 63.200 -0.002 0.000 0.944 116 S HN 0.493 8.803 8.310 -0.000 0.000 0.433 117 L N 1.367 122.573 121.223 -0.028 0.000 2.549 117 L HA 0.117 4.457 4.340 -0.000 0.000 0.230 117 L C 1.204 178.032 176.870 -0.071 0.000 1.162 117 L CA 0.373 55.180 54.840 -0.055 0.000 0.834 117 L CB -0.678 41.338 42.059 -0.071 0.000 0.947 117 L HN 0.488 8.718 8.230 -0.000 0.000 0.452 118 A N -0.407 122.384 122.820 -0.047 0.000 2.305 118 A HA 0.438 4.758 4.320 -0.000 0.000 0.322 118 A C -1.322 176.250 177.584 -0.019 0.000 1.187 118 A CA -1.342 50.667 52.037 -0.045 0.000 0.825 118 A CB 0.399 19.377 19.000 -0.036 0.000 1.164 118 A HN -0.049 8.101 8.150 -0.000 0.000 0.498 119 P HA -0.122 4.298 4.420 -0.000 0.000 0.218 119 P C 0.172 177.486 177.300 0.024 0.000 1.148 119 P CA 1.325 64.432 63.100 0.012 0.000 0.822 119 P CB 0.399 32.117 31.700 0.031 0.000 0.784 120 E N -1.214 119.005 120.200 0.031 0.000 2.347 120 E HA 0.367 4.717 4.350 -0.000 0.000 0.285 120 E C -1.918 174.713 176.600 0.052 0.000 0.925 120 E CA -0.615 55.811 56.400 0.043 0.000 0.779 120 E CB 2.333 32.066 29.700 0.056 0.000 1.233 120 E HN -0.365 7.995 8.360 -0.000 0.000 0.414 121 V N 5.892 125.835 119.914 0.050 0.000 2.334 121 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 121 V C 0.053 176.192 176.094 0.075 0.000 1.016 121 V CA -0.357 61.979 62.300 0.060 0.000 0.832 121 V CB 1.016 32.864 31.823 0.041 0.000 0.999 121 V HN 0.649 8.839 8.190 -0.000 0.000 0.439 122 L N 0.000 121.294 121.223 0.119 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.901 54.840 0.102 0.000 0.813 122 L CB 0.000 42.129 42.059 0.116 0.000 0.961 122 L HN 0.000 8.230 8.230 -0.000 0.000 0.502