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 3fih_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 12 R C 0.000 176.409 176.300 0.181 0.000 0.893 12 R CA 0.000 56.220 56.100 0.200 0.000 0.921 12 R CB 0.000 30.432 30.300 0.220 0.000 0.687 13 K N 1.471 121.994 120.400 0.205 0.000 2.361 13 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 13 K C -0.313 176.267 176.600 -0.033 0.000 1.032 13 K CA 0.388 56.658 56.287 -0.028 0.000 1.048 13 K CB 0.618 32.931 32.500 -0.312 0.000 0.842 13 K HN 0.186 8.436 8.250 -0.000 0.000 0.526 14 Q N 0.265 120.107 119.800 0.069 0.000 2.452 14 Q HA -0.150 4.190 4.340 -0.000 0.000 0.318 14 Q C 1.131 177.133 176.000 0.004 0.000 1.386 14 Q CA 0.402 56.244 55.803 0.065 0.000 0.872 14 Q CB -2.816 25.949 28.738 0.045 0.000 1.151 14 Q HN 0.037 8.307 8.270 -0.000 0.000 0.417 15 V N -0.678 119.212 119.914 -0.041 0.000 2.219 15 V HA -0.375 3.745 4.120 -0.000 0.000 0.248 15 V C 1.757 177.836 176.094 -0.024 0.000 1.053 15 V CA 2.266 64.514 62.300 -0.087 0.000 1.009 15 V CB -0.555 31.171 31.823 -0.161 0.000 0.636 15 V HN 0.760 8.950 8.190 -0.000 0.000 0.445 16 S N -1.284 114.430 115.700 0.024 0.000 1.811 16 S HA -0.261 4.208 4.470 -0.000 0.000 0.234 16 S C 0.433 175.043 174.600 0.017 0.000 0.947 16 S CA 1.462 59.684 58.200 0.036 0.000 1.485 16 S CB -0.902 62.313 63.200 0.026 0.000 1.892 16 S HN 0.874 9.184 8.310 -0.000 0.000 0.542 17 D N 0.781 121.171 120.400 -0.016 0.000 2.549 17 D HA 0.539 5.179 4.640 -0.000 0.000 0.251 17 D C -0.219 176.043 176.300 -0.064 0.000 1.153 17 D CA 0.503 54.482 54.000 -0.036 0.000 0.861 17 D CB 1.148 41.929 40.800 -0.031 0.000 1.207 17 D HN 0.410 8.780 8.370 -0.000 0.000 0.543 18 G N 2.490 111.229 108.800 -0.101 0.000 2.384 18 G HA2 0.458 4.418 3.960 -0.000 0.000 0.316 18 G HA3 0.458 4.418 3.960 -0.000 0.000 0.316 18 G C -0.174 174.646 174.900 -0.133 0.000 1.160 18 G CA -0.570 44.461 45.100 -0.116 0.000 0.936 18 G HN 0.459 8.749 8.290 -0.000 0.000 0.455 19 V N 1.675 121.517 119.914 -0.119 0.000 2.540 19 V HA 0.356 4.476 4.120 -0.000 0.000 0.297 19 V C 0.919 176.886 176.094 -0.211 0.000 1.024 19 V CA 0.116 62.311 62.300 -0.173 0.000 1.105 19 V CB 0.912 32.623 31.823 -0.187 0.000 0.938 19 V HN 0.910 9.100 8.190 -0.000 0.000 0.482 20 A N 4.765 127.435 122.820 -0.249 0.000 2.273 20 A HA 0.599 4.919 4.320 -0.000 0.000 0.320 20 A C -0.384 177.035 177.584 -0.275 0.000 1.358 20 A CA -0.547 51.377 52.037 -0.188 0.000 0.910 20 A CB -0.149 18.777 19.000 -0.123 0.000 1.159 20 A HN 0.976 9.126 8.150 -0.000 0.000 0.526 21 H N 1.137 120.211 119.070 0.006 0.000 2.548 21 H HA 0.616 5.172 4.556 -0.000 0.000 0.331 21 H C -0.456 174.892 175.328 0.033 0.000 1.093 21 H CA 0.279 56.340 56.048 0.022 0.000 1.367 21 H CB 1.106 30.886 29.762 0.030 0.000 1.455 21 H HN 0.571 8.851 8.280 -0.000 0.000 0.519 22 I N 2.445 123.104 120.570 0.150 0.000 2.569 22 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 22 I C -0.750 175.441 176.117 0.124 0.000 1.088 22 I CA -0.567 60.800 61.300 0.113 0.000 1.047 22 I CB 1.958 39.987 38.000 0.048 0.000 1.237 22 I HN 0.614 8.824 8.210 -0.000 0.000 0.421 23 H N 5.668 124.766 119.070 0.047 0.000 2.638 23 H HA 0.558 5.114 4.556 -0.000 0.000 0.303 23 H C -0.875 174.468 175.328 0.025 0.000 1.034 23 H CA -0.472 55.595 56.048 0.031 0.000 1.225 23 H CB 1.774 31.549 29.762 0.021 0.000 1.394 23 H HN 0.720 9.000 8.280 -0.000 0.000 0.477 24 A N 4.930 127.710 122.820 -0.066 0.000 2.621 24 A HA 0.368 4.687 4.320 -0.000 0.000 0.329 24 A C -0.047 177.538 177.584 0.002 0.000 1.458 24 A CA -0.505 51.515 52.037 -0.029 0.000 1.052 24 A CB -0.075 18.863 19.000 -0.103 0.000 1.142 24 A HN 0.557 8.707 8.150 -0.000 0.000 0.523 25 S N 0.738 116.545 115.700 0.179 0.000 2.616 25 S HA 0.450 4.920 4.470 -0.000 0.000 0.277 25 S C 0.328 175.058 174.600 0.217 0.000 1.234 25 S CA -0.385 57.982 58.200 0.279 0.000 1.028 25 S CB 0.457 63.820 63.200 0.272 0.000 0.988 25 S HN 0.505 8.815 8.310 -0.000 0.000 0.522 26 F N 1.363 121.357 119.950 0.073 0.000 2.641 26 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 26 F C 1.834 177.665 175.800 0.051 0.000 1.146 26 F CA 0.582 58.613 58.000 0.052 0.000 1.464 26 F CB -0.274 38.751 39.000 0.041 0.000 1.101 26 F HN 0.562 8.863 8.300 -0.000 0.000 0.585 27 N N -1.327 117.516 118.700 0.238 0.000 2.166 27 N HA 0.074 4.814 4.740 -0.000 0.000 0.213 27 N C -0.105 175.480 175.510 0.125 0.000 1.222 27 N CA 0.154 53.294 53.050 0.149 0.000 0.900 27 N CB 0.815 39.365 38.487 0.105 0.000 1.055 27 N HN 0.248 8.628 8.380 -0.000 0.000 0.515 28 N N -0.248 118.530 118.700 0.131 0.000 3.227 28 N HA 0.199 4.939 4.740 -0.000 0.000 0.241 28 N C -1.906 173.674 175.510 0.117 0.000 1.480 28 N CA -0.085 53.034 53.050 0.116 0.000 0.886 28 N CB 1.972 40.514 38.487 0.091 0.000 1.406 28 N HN -0.258 8.122 8.380 -0.000 0.000 0.514 29 T N 1.232 115.854 114.554 0.113 0.000 3.011 29 T HA 0.431 4.781 4.350 -0.000 0.000 0.303 29 T C -0.599 174.170 174.700 0.116 0.000 0.997 29 T CA -0.466 61.697 62.100 0.105 0.000 1.007 29 T CB 0.871 69.786 68.868 0.078 0.000 1.017 29 T HN 0.468 8.708 8.240 -0.000 0.000 0.443 30 I N 0.803 121.445 120.570 0.120 0.000 2.498 30 I HA 0.922 5.092 4.170 -0.000 0.000 0.301 30 I C -0.797 175.401 176.117 0.136 0.000 0.984 30 I CA -0.920 60.456 61.300 0.128 0.000 1.204 30 I CB 1.430 39.483 38.000 0.088 0.000 1.362 30 I HN 0.340 8.550 8.210 -0.000 0.000 0.471 31 V N 3.590 123.604 119.914 0.166 0.000 2.638 31 V HA 0.707 4.827 4.120 -0.000 0.000 0.306 31 V C -0.447 175.764 176.094 0.195 0.000 1.052 31 V CA -0.286 62.105 62.300 0.152 0.000 0.885 31 V CB 1.789 33.682 31.823 0.116 0.000 0.999 31 V HN 0.960 9.150 8.190 -0.000 0.000 0.424 32 T N 5.220 119.878 114.554 0.174 0.000 2.991 32 T HA 0.565 4.915 4.350 -0.000 0.000 0.303 32 T C -0.851 173.940 174.700 0.152 0.000 1.015 32 T CA -0.399 61.828 62.100 0.210 0.000 1.007 32 T CB 1.655 70.646 68.868 0.205 0.000 1.034 32 T HN 0.333 8.573 8.240 -0.000 0.000 0.446 33 I N 4.304 124.950 120.570 0.126 0.000 2.307 33 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 33 I C 1.011 177.186 176.117 0.095 0.000 1.021 33 I CA -0.538 60.798 61.300 0.060 0.000 1.224 33 I CB 0.480 38.492 38.000 0.020 0.000 1.376 33 I HN 0.816 9.026 8.210 -0.000 0.000 0.470 34 T N 2.038 116.641 114.554 0.081 0.000 2.918 34 T HA 0.463 4.813 4.350 -0.000 0.000 0.286 34 T C 0.187 174.897 174.700 0.018 0.000 1.026 34 T CA -0.872 61.284 62.100 0.094 0.000 1.031 34 T CB 2.057 71.055 68.868 0.218 0.000 1.046 34 T HN 0.387 8.627 8.240 -0.000 0.000 0.479 35 D N 0.716 121.116 120.400 -0.000 0.000 2.232 35 D HA 0.070 4.710 4.640 -0.000 0.000 0.242 35 D C 1.289 177.572 176.300 -0.028 0.000 1.330 35 D CA -0.396 53.581 54.000 -0.039 0.000 0.954 35 D CB 0.486 41.262 40.800 -0.040 0.000 1.202 35 D HN 0.438 8.808 8.370 -0.000 0.000 0.530 36 R N -0.061 120.417 120.500 -0.038 0.000 2.299 36 R HA -0.014 4.326 4.340 -0.000 0.000 0.197 36 R C 1.476 177.768 176.300 -0.015 0.000 0.971 36 R CA 0.587 56.669 56.100 -0.029 0.000 1.030 36 R CB -0.194 30.085 30.300 -0.034 0.000 0.932 36 R HN 0.364 8.634 8.270 -0.000 0.000 0.477 37 Q N -1.003 118.790 119.800 -0.011 0.000 2.319 37 Q HA 0.248 4.588 4.340 -0.000 0.000 0.202 37 Q C 0.890 176.901 176.000 0.018 0.000 0.896 37 Q CA 0.645 56.447 55.803 -0.002 0.000 0.942 37 Q CB 0.693 29.425 28.738 -0.010 0.000 1.083 37 Q HN 0.410 8.680 8.270 -0.000 0.000 0.510 38 G N 0.578 109.400 108.800 0.037 0.000 2.168 38 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 38 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 38 G C -0.236 174.702 174.900 0.064 0.000 0.977 38 G CA 0.201 45.357 45.100 0.094 0.000 0.659 38 G HN 0.436 8.726 8.290 -0.000 0.000 0.533 39 N N 1.123 119.842 118.700 0.031 0.000 2.497 39 N HA 0.523 5.262 4.740 -0.000 0.000 0.268 39 N C 0.698 176.234 175.510 0.044 0.000 1.171 39 N CA 0.348 53.412 53.050 0.023 0.000 0.948 39 N CB 0.905 39.396 38.487 0.007 0.000 1.069 39 N HN 0.731 9.111 8.380 -0.000 0.000 0.460 40 A N 1.998 124.848 122.820 0.051 0.000 2.586 40 A HA 0.052 4.372 4.320 -0.000 0.000 0.231 40 A C 0.623 178.275 177.584 0.112 0.000 1.055 40 A CA 0.449 52.541 52.037 0.092 0.000 0.756 40 A CB 0.008 19.065 19.000 0.096 0.000 0.988 40 A HN 0.840 8.990 8.150 -0.000 0.000 0.509 41 L N 1.011 122.328 121.223 0.156 0.000 2.598 41 L HA 0.435 4.775 4.340 -0.000 0.000 0.205 41 L C 1.049 178.031 176.870 0.187 0.000 1.054 41 L CA 0.573 55.511 54.840 0.162 0.000 0.934 41 L CB 0.356 42.516 42.059 0.169 0.000 1.704 41 L HN 0.869 9.099 8.230 -0.000 0.000 0.491 42 G N -1.003 107.912 108.800 0.193 0.000 2.677 42 G HA2 0.545 4.504 3.960 -0.000 0.000 0.291 42 G HA3 0.545 4.504 3.960 -0.000 0.000 0.291 42 G C -2.449 172.575 174.900 0.206 0.000 1.435 42 G CA -0.304 44.856 45.100 0.100 0.000 0.826 42 G HN 0.118 8.408 8.290 -0.000 0.000 0.491 43 W N -1.254 120.064 121.300 0.030 0.000 2.986 43 W HA 0.773 5.433 4.660 -0.000 0.000 0.345 43 W C -0.907 175.625 176.519 0.021 0.000 1.191 43 W CA -0.853 56.508 57.345 0.028 0.000 1.170 43 W CB 0.841 30.317 29.460 0.026 0.000 1.438 43 W HN 1.765 9.945 8.180 -0.000 0.000 0.567 44 A N 0.621 123.656 122.820 0.359 0.000 2.515 44 A HA 0.753 5.073 4.320 -0.000 0.000 0.292 44 A C -1.454 176.321 177.584 0.319 0.000 1.065 44 A CA 0.019 52.196 52.037 0.232 0.000 0.641 44 A CB 1.211 20.216 19.000 0.008 0.000 1.306 44 A HN 1.159 9.309 8.150 -0.000 0.000 0.441 45 T N -1.579 113.113 114.554 0.230 0.000 2.821 45 T HA 0.597 4.947 4.350 -0.000 0.000 0.306 45 T C 0.973 175.752 174.700 0.131 0.000 1.313 45 T CA 0.757 62.972 62.100 0.191 0.000 1.012 45 T CB 1.298 70.287 68.868 0.201 0.000 1.298 45 T HN 2.135 10.375 8.240 -0.000 0.000 0.502 46 A N 1.185 124.092 122.820 0.146 0.000 2.024 46 A HA 0.155 4.475 4.320 -0.000 0.000 0.220 46 A C 2.211 179.833 177.584 0.063 0.000 1.164 46 A CA 2.331 54.476 52.037 0.181 0.000 0.643 46 A CB -1.239 17.954 19.000 0.321 0.000 0.806 46 A HN 1.108 9.258 8.150 -0.000 0.000 0.451 47 G N -1.015 107.840 108.800 0.091 0.000 2.484 47 G HA2 0.133 4.093 3.960 -0.000 0.000 0.218 47 G HA3 0.133 4.093 3.960 -0.000 0.000 0.218 47 G C 1.314 176.211 174.900 -0.004 0.000 1.130 47 G CA 1.105 46.237 45.100 0.054 0.000 0.784 47 G HN 0.665 8.955 8.290 -0.000 0.000 0.543 48 G N 0.318 109.121 108.800 0.005 0.000 2.539 48 G HA2 0.033 3.993 3.960 -0.000 0.000 0.215 48 G HA3 0.033 3.993 3.960 -0.000 0.000 0.215 48 G C 1.943 176.776 174.900 -0.111 0.000 1.141 48 G CA 1.052 46.139 45.100 -0.020 0.000 0.806 48 G HN 0.368 8.658 8.290 -0.000 0.000 0.533 49 S N 0.102 115.699 115.700 -0.173 0.000 2.402 49 S HA 0.296 4.765 4.470 -0.000 0.000 0.229 49 S C 1.335 175.634 174.600 -0.501 0.000 1.021 49 S CA 0.781 58.807 58.200 -0.291 0.000 0.974 49 S CB -0.360 62.663 63.200 -0.295 0.000 0.800 49 S HN 1.415 9.725 8.310 -0.000 0.000 0.484 50 G N 0.668 109.116 108.800 -0.587 0.000 3.295 50 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 50 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 50 G C -0.445 173.923 174.900 -0.885 0.000 0.958 50 G CA -0.566 44.246 45.100 -0.481 0.000 0.787 50 G HN 0.307 8.597 8.290 -0.000 0.000 0.523 51 F N 1.233 121.212 119.950 0.049 0.000 3.309 51 F HA 0.622 5.149 4.527 -0.000 0.000 0.220 51 F C 1.629 177.453 175.800 0.040 0.000 1.538 51 F CA -0.562 57.467 58.000 0.048 0.000 0.995 51 F CB 0.195 39.231 39.000 0.059 0.000 1.917 51 F HN 0.621 8.921 8.300 -0.000 0.000 0.291 52 R N -0.067 120.599 120.500 0.277 0.000 1.121 52 R HA 0.416 4.756 4.340 -0.000 0.000 0.083 52 R C 0.885 177.264 176.300 0.131 0.000 1.153 52 R CA 0.850 57.043 56.100 0.155 0.000 2.054 52 R CB -0.723 29.653 30.300 0.126 0.000 0.854 52 R HN 0.729 8.999 8.270 -0.000 0.000 0.703 53 G N -1.710 107.158 108.800 0.113 0.000 3.443 53 G HA2 0.142 4.101 3.960 -0.000 0.000 0.252 53 G HA3 0.142 4.101 3.960 -0.000 0.000 0.252 53 G C -0.180 174.780 174.900 0.099 0.000 1.015 53 G CA -0.081 45.076 45.100 0.095 0.000 0.891 53 G HN 0.435 8.725 8.290 -0.000 0.000 0.510 54 S N -0.626 115.140 115.700 0.109 0.000 2.874 54 S HA 0.234 4.703 4.470 -0.000 0.000 0.257 54 S C 1.244 175.894 174.600 0.085 0.000 0.975 54 S CA -0.466 57.788 58.200 0.090 0.000 1.326 54 S CB 0.400 63.639 63.200 0.065 0.000 1.215 54 S HN 0.103 8.413 8.310 -0.000 0.000 0.679 55 R N 2.465 123.030 120.500 0.109 0.000 2.334 55 R HA 0.121 4.461 4.340 -0.000 0.000 0.220 55 R C 0.857 177.240 176.300 0.137 0.000 0.917 55 R CA 0.297 56.429 56.100 0.053 0.000 1.073 55 R CB -0.044 30.262 30.300 0.010 0.000 1.056 55 R HN 0.510 8.780 8.270 -0.000 0.000 0.506 56 K N -0.512 120.017 120.400 0.213 0.000 2.596 56 K HA 0.096 4.415 4.320 -0.000 0.000 0.211 56 K C 0.718 177.434 176.600 0.192 0.000 1.046 56 K CA 0.319 56.772 56.287 0.276 0.000 1.202 56 K CB 0.392 33.021 32.500 0.216 0.000 0.925 56 K HN -0.074 8.176 8.250 -0.000 0.000 0.486 57 S N -1.747 114.038 115.700 0.141 0.000 2.483 57 S HA -0.043 4.427 4.470 -0.000 0.000 0.280 57 S C 0.672 175.316 174.600 0.072 0.000 1.059 57 S CA -0.016 58.249 58.200 0.108 0.000 1.359 57 S CB -0.340 62.927 63.200 0.112 0.000 1.171 57 S HN 0.395 8.705 8.310 -0.000 0.000 0.625 58 T N 1.819 116.405 114.554 0.052 0.000 2.856 58 T HA 0.255 4.605 4.350 -0.000 0.000 0.329 58 T C -1.540 173.174 174.700 0.023 0.000 1.094 58 T CA -0.172 61.944 62.100 0.026 0.000 1.112 58 T CB -0.176 68.690 68.868 -0.003 0.000 1.009 58 T HN -0.014 8.226 8.240 -0.000 0.000 0.550 59 P HA -0.026 4.394 4.420 -0.000 0.000 0.215 59 P C 1.344 178.623 177.300 -0.034 0.000 1.157 59 P CA 0.734 63.835 63.100 0.002 0.000 0.868 59 P CB -0.163 31.549 31.700 0.020 0.000 0.788 60 F N 1.008 120.930 119.950 -0.046 0.000 2.043 60 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 60 F C 2.408 178.187 175.800 -0.035 0.000 1.121 60 F CA 2.034 60.001 58.000 -0.054 0.000 1.199 60 F CB -1.068 37.872 39.000 -0.099 0.000 0.968 60 F HN -0.125 8.175 8.300 -0.000 0.000 0.478 61 A N 0.006 122.818 122.820 -0.013 0.000 1.971 61 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 61 A C 2.311 179.962 177.584 0.111 0.000 1.182 61 A CA 2.327 54.417 52.037 0.088 0.000 0.649 61 A CB -1.618 17.458 19.000 0.127 0.000 0.818 61 A HN 0.541 8.691 8.150 -0.000 0.000 0.458 62 A N -1.391 121.433 122.820 0.005 0.000 1.929 62 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 62 A C 2.163 179.710 177.584 -0.061 0.000 1.176 62 A CA 1.593 53.628 52.037 -0.003 0.000 0.628 62 A CB -0.488 18.503 19.000 -0.014 0.000 0.816 62 A HN 0.679 8.829 8.150 -0.000 0.000 0.444 63 Q N 0.064 119.751 119.800 -0.188 0.000 2.030 63 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 63 Q C 1.925 177.833 176.000 -0.153 0.000 0.986 63 Q CA 2.342 58.013 55.803 -0.221 0.000 0.843 63 Q CB -0.297 28.183 28.738 -0.429 0.000 0.904 63 Q HN 0.402 8.672 8.270 -0.000 0.000 0.420 64 V N 1.079 120.894 119.914 -0.164 0.000 2.527 64 V HA -0.325 3.794 4.120 -0.000 0.000 0.255 64 V C 2.207 178.320 176.094 0.031 0.000 1.081 64 V CA 1.906 64.200 62.300 -0.011 0.000 1.092 64 V CB -1.191 30.716 31.823 0.140 0.000 0.673 64 V HN 0.507 8.697 8.190 -0.000 0.000 0.470 65 A N -0.146 122.697 122.820 0.040 0.000 1.887 65 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 65 A C 2.400 180.011 177.584 0.046 0.000 1.198 65 A CA 1.190 53.263 52.037 0.060 0.000 0.628 65 A CB -0.768 18.288 19.000 0.092 0.000 0.847 65 A HN 0.551 8.701 8.150 -0.000 0.000 0.449 66 A N -0.178 122.665 122.820 0.039 0.000 2.084 66 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 66 A C 1.817 179.438 177.584 0.061 0.000 1.161 66 A CA 1.884 53.949 52.037 0.048 0.000 0.653 66 A CB -0.411 18.610 19.000 0.035 0.000 0.802 66 A HN 0.666 8.816 8.150 -0.000 0.000 0.457 67 E N -1.605 118.620 120.200 0.041 0.000 2.251 67 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 67 E C 2.205 178.823 176.600 0.031 0.000 0.964 67 E CA 0.092 56.518 56.400 0.043 0.000 0.868 67 E CB -0.014 29.697 29.700 0.017 0.000 0.828 67 E HN 0.578 8.938 8.360 -0.000 0.000 0.481 68 R N 0.708 121.216 120.500 0.014 0.000 2.083 68 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 68 R C 2.441 178.725 176.300 -0.026 0.000 1.137 68 R CA 1.600 57.693 56.100 -0.012 0.000 0.951 68 R CB -0.586 29.698 30.300 -0.027 0.000 0.851 68 R HN 0.261 8.531 8.270 -0.000 0.000 0.434 69 C N 0.246 119.541 119.300 -0.007 0.000 2.398 69 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 69 C C 2.877 177.878 174.990 0.018 0.000 1.222 69 C CA 1.168 60.182 59.018 -0.007 0.000 1.746 69 C CB -1.108 26.657 27.740 0.041 0.000 2.039 69 C HN 0.673 8.903 8.230 -0.000 0.000 0.470 70 A N 0.330 123.194 122.820 0.073 0.000 1.940 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 70 A C 1.862 179.528 177.584 0.136 0.000 1.176 70 A CA 2.173 54.308 52.037 0.163 0.000 0.631 70 A CB -0.715 18.448 19.000 0.272 0.000 0.814 70 A HN 0.729 8.879 8.150 -0.000 0.000 0.446 71 D N 0.194 120.626 120.400 0.054 0.000 2.178 71 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 71 D C 2.122 178.408 176.300 -0.024 0.000 0.980 71 D CA 1.411 55.417 54.000 0.011 0.000 0.842 71 D CB -0.257 40.532 40.800 -0.018 0.000 0.948 71 D HN 0.498 8.868 8.370 -0.000 0.000 0.472 72 A N 0.987 123.777 122.820 -0.050 0.000 1.874 72 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 72 A C 2.352 179.855 177.584 -0.135 0.000 1.189 72 A CA 1.409 53.388 52.037 -0.096 0.000 0.615 72 A CB -0.541 18.391 19.000 -0.114 0.000 0.830 72 A HN 0.215 8.365 8.150 -0.000 0.000 0.443 73 V N -2.994 116.864 119.914 -0.094 0.000 3.623 73 V HA 0.046 4.166 4.120 -0.000 0.000 0.271 73 V C 1.546 177.563 176.094 -0.129 0.000 1.248 73 V CA 0.801 63.007 62.300 -0.155 0.000 1.156 73 V CB -0.639 31.214 31.823 0.050 0.000 0.870 73 V HN 0.241 8.431 8.190 -0.000 0.000 0.453 74 K N 2.479 122.856 120.400 -0.037 0.000 2.127 74 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 74 K C 1.956 178.518 176.600 -0.063 0.000 1.047 74 K CA 2.238 58.534 56.287 0.015 0.000 0.927 74 K CB -0.381 32.129 32.500 0.016 0.000 0.716 74 K HN 0.864 9.114 8.250 -0.000 0.000 0.450 75 E N -0.073 120.008 120.200 -0.199 0.000 2.401 75 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 75 E C 1.715 178.221 176.600 -0.157 0.000 1.023 75 E CA 1.189 57.473 56.400 -0.193 0.000 0.859 75 E CB -0.805 28.748 29.700 -0.245 0.000 0.780 75 E HN 0.562 8.922 8.360 -0.000 0.000 0.523 76 Y N 1.110 121.426 120.300 0.026 0.000 2.314 76 Y HA 0.239 4.789 4.550 -0.000 0.000 0.294 76 Y C 1.309 177.229 175.900 0.034 0.000 1.119 76 Y CA 0.180 58.294 58.100 0.023 0.000 1.179 76 Y CB 0.008 38.477 38.460 0.016 0.000 1.025 76 Y HN 0.160 8.440 8.280 -0.000 0.000 0.541 77 G N 1.732 110.647 108.800 0.193 0.000 3.399 77 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.685 77 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.685 77 G C -1.071 173.942 174.900 0.188 0.000 0.952 77 G CA -0.655 44.546 45.100 0.167 0.000 0.793 77 G HN 0.090 8.380 8.290 -0.000 0.000 0.492 78 I N 1.713 122.421 120.570 0.229 0.000 2.785 78 I HA 0.672 4.842 4.170 -0.000 0.000 0.302 78 I C 0.417 176.733 176.117 0.331 0.000 1.069 78 I CA -1.219 60.194 61.300 0.189 0.000 1.045 78 I CB 1.989 39.984 38.000 -0.010 0.000 1.236 78 I HN 0.608 8.818 8.210 -0.000 0.000 0.429 79 K N 1.966 122.515 120.400 0.249 0.000 2.608 79 K HA 0.278 4.597 4.320 -0.000 0.000 0.214 79 K C -0.598 176.115 176.600 0.188 0.000 1.469 79 K CA -0.090 56.339 56.287 0.236 0.000 1.012 79 K CB 0.621 33.192 32.500 0.119 0.000 1.211 79 K HN 0.590 8.840 8.250 -0.000 0.000 0.627 80 N N -0.334 118.435 118.700 0.115 0.000 2.525 80 N HA 0.620 5.360 4.740 -0.000 0.000 0.270 80 N C -1.734 173.773 175.510 -0.005 0.000 1.321 80 N CA -0.736 52.351 53.050 0.062 0.000 0.797 80 N CB 2.078 40.583 38.487 0.030 0.000 1.529 80 N HN -0.180 8.200 8.380 -0.000 0.000 0.491 81 L N 0.270 121.485 121.223 -0.014 0.000 2.371 81 L HA 0.564 4.904 4.340 -0.000 0.000 0.262 81 L C -0.790 176.048 176.870 -0.054 0.000 1.006 81 L CA -0.771 54.033 54.840 -0.060 0.000 0.818 81 L CB 2.086 44.129 42.059 -0.028 0.000 1.354 81 L HN 0.336 8.566 8.230 -0.000 0.000 0.415 82 E N 2.174 122.324 120.200 -0.084 0.000 2.346 82 E HA 0.175 4.525 4.350 -0.000 0.000 0.239 82 E C -0.922 175.617 176.600 -0.101 0.000 0.943 82 E CA -0.368 55.985 56.400 -0.079 0.000 0.751 82 E CB 2.082 31.732 29.700 -0.084 0.000 1.241 82 E HN 0.294 8.654 8.360 -0.000 0.000 0.423 83 V N 5.013 124.884 119.914 -0.072 0.000 2.493 83 V HA 0.066 4.186 4.120 -0.000 0.000 0.292 83 V C -0.227 175.826 176.094 -0.068 0.000 1.016 83 V CA 0.437 62.697 62.300 -0.067 0.000 1.097 83 V CB 0.060 31.859 31.823 -0.039 0.000 0.947 83 V HN 0.466 8.656 8.190 -0.000 0.000 0.479 84 M N 8.553 128.104 119.600 -0.080 0.000 2.016 84 M HA 0.285 4.765 4.480 -0.000 0.000 0.315 84 M C -0.298 175.991 176.300 -0.017 0.000 0.930 84 M CA -0.577 54.696 55.300 -0.045 0.000 0.899 84 M CB 0.854 33.432 32.600 -0.037 0.000 1.401 84 M HN 0.613 8.903 8.290 -0.000 0.000 0.386 85 V N 1.557 121.455 119.914 -0.028 0.000 3.061 85 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 85 V C 0.136 176.195 176.094 -0.059 0.000 1.118 85 V CA 0.084 62.358 62.300 -0.044 0.000 1.231 85 V CB 0.091 31.880 31.823 -0.057 0.000 0.956 85 V HN 0.843 9.033 8.190 -0.000 0.000 0.499 86 K N 2.085 122.403 120.400 -0.138 0.000 2.562 86 K HA 0.631 4.951 4.320 -0.000 0.000 0.267 86 K C -0.192 176.054 176.600 -0.590 0.000 0.938 86 K CA -0.395 55.748 56.287 -0.239 0.000 0.840 86 K CB 2.043 34.482 32.500 -0.102 0.000 1.390 86 K HN 1.799 10.049 8.250 -0.000 0.000 0.428 87 G N 2.740 111.195 108.800 -0.575 0.000 3.129 87 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 87 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 87 G C -2.848 171.900 174.900 -0.253 0.000 0.989 87 G CA -1.142 43.647 45.100 -0.518 0.000 0.810 87 G HN 0.262 8.552 8.290 -0.000 0.000 0.539 88 P HA 0.521 4.941 4.420 -0.000 0.000 0.270 88 P C 0.816 177.872 177.300 -0.407 0.000 1.223 88 P CA 1.388 64.378 63.100 -0.183 0.000 0.785 88 P CB 0.943 32.613 31.700 -0.050 0.000 0.923 89 G N 0.754 109.091 108.800 -0.772 0.000 2.428 89 G HA2 0.136 4.096 3.960 -0.000 0.000 0.681 89 G HA3 0.136 4.096 3.960 -0.000 0.000 0.681 89 G C -3.369 171.283 174.900 -0.414 0.000 1.340 89 G CA -0.920 43.646 45.100 -0.891 0.000 0.915 89 G HN 0.423 8.713 8.290 -0.000 0.000 0.645 90 P HA 0.649 5.069 4.420 -0.000 0.000 0.292 90 P C 0.749 177.993 177.300 -0.094 0.000 1.304 90 P CA 0.797 63.794 63.100 -0.171 0.000 0.848 90 P CB 1.546 33.177 31.700 -0.115 0.000 1.260 91 G N 0.225 108.986 108.800 -0.065 0.000 2.149 91 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.235 91 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.235 91 G C 1.178 176.047 174.900 -0.051 0.000 1.018 91 G CA -0.097 44.975 45.100 -0.047 0.000 0.728 91 G HN 0.447 8.737 8.290 -0.000 0.000 0.508 92 R N 0.000 120.461 120.500 -0.066 0.000 2.094 92 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 92 R C 1.823 178.095 176.300 -0.045 0.000 1.137 92 R CA 1.839 57.900 56.100 -0.065 0.000 0.943 92 R CB -0.205 30.051 30.300 -0.075 0.000 0.850 92 R HN 0.515 8.785 8.270 -0.000 0.000 0.433 93 E N -0.345 119.832 120.200 -0.038 0.000 2.460 93 E HA 0.131 4.480 4.350 -0.000 0.000 0.200 93 E C 1.777 178.361 176.600 -0.027 0.000 1.011 93 E CA 0.078 56.462 56.400 -0.028 0.000 0.912 93 E CB 0.145 29.832 29.700 -0.021 0.000 0.953 93 E HN 0.087 8.447 8.360 -0.000 0.000 0.494 94 S N 1.013 116.690 115.700 -0.037 0.000 2.407 94 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 94 S C 2.132 176.700 174.600 -0.053 0.000 1.036 94 S CA 2.040 60.207 58.200 -0.055 0.000 1.013 94 S CB -0.335 62.817 63.200 -0.079 0.000 0.820 94 S HN 0.582 8.892 8.310 -0.000 0.000 0.476 95 T N 0.591 115.126 114.554 -0.033 0.000 2.852 95 T HA 0.108 4.458 4.350 -0.000 0.000 0.256 95 T C 1.754 176.454 174.700 0.001 0.000 1.038 95 T CA 0.393 62.484 62.100 -0.015 0.000 1.141 95 T CB -0.430 68.435 68.868 -0.004 0.000 0.869 95 T HN 0.173 8.413 8.240 -0.000 0.000 0.439 96 I N 3.945 124.513 120.570 -0.002 0.000 2.065 96 I HA -0.328 3.842 4.170 -0.000 0.000 0.236 96 I C 2.945 179.071 176.117 0.015 0.000 1.028 96 I CA 2.537 63.841 61.300 0.007 0.000 1.299 96 I CB -1.424 36.575 38.000 -0.002 0.000 1.015 96 I HN 0.517 8.727 8.210 -0.000 0.000 0.396 97 R N 1.876 122.377 120.500 0.001 0.000 2.140 97 R HA -0.211 4.128 4.340 -0.000 0.000 0.250 97 R C 2.248 178.551 176.300 0.005 0.000 1.150 97 R CA 2.076 58.176 56.100 0.000 0.000 0.966 97 R CB -1.116 29.178 30.300 -0.009 0.000 0.869 97 R HN 0.353 8.623 8.270 -0.000 0.000 0.445 98 A N 1.920 124.742 122.820 0.004 0.000 1.883 98 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 98 A C 2.403 180.025 177.584 0.063 0.000 1.186 98 A CA 1.613 53.660 52.037 0.017 0.000 0.624 98 A CB -0.585 18.424 19.000 0.015 0.000 0.822 98 A HN 0.311 8.461 8.150 -0.000 0.000 0.444 99 L N -0.383 120.905 121.223 0.108 0.000 1.970 99 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 99 L C 2.407 179.395 176.870 0.196 0.000 1.071 99 L CA 2.076 57.048 54.840 0.220 0.000 0.751 99 L CB -0.983 41.168 42.059 0.155 0.000 0.889 99 L HN 0.511 8.741 8.230 -0.000 0.000 0.432 100 N N 0.422 119.179 118.700 0.094 0.000 2.036 100 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 100 N C 1.456 176.965 175.510 -0.001 0.000 1.037 100 N CA 1.140 54.221 53.050 0.051 0.000 0.855 100 N CB -0.370 38.133 38.487 0.027 0.000 1.033 100 N HN 0.339 8.719 8.380 -0.000 0.000 0.423 101 A N -0.156 122.654 122.820 -0.016 0.000 2.142 101 A HA 0.338 4.658 4.320 -0.000 0.000 0.208 101 A C 1.106 178.623 177.584 -0.113 0.000 1.344 101 A CA 0.853 52.860 52.037 -0.050 0.000 1.045 101 A CB -0.588 18.392 19.000 -0.033 0.000 0.784 101 A HN 0.419 8.569 8.150 -0.000 0.000 0.509 102 A N -2.498 120.186 122.820 -0.226 0.000 2.596 102 A HA 0.501 4.821 4.320 -0.000 0.000 0.276 102 A C 1.261 178.246 177.584 -0.999 0.000 0.962 102 A CA 0.707 52.445 52.037 -0.498 0.000 1.010 102 A CB -0.384 18.355 19.000 -0.434 0.000 1.220 102 A HN 1.858 10.008 8.150 -0.000 0.000 0.549 103 G N -1.115 107.346 108.800 -0.565 0.000 2.176 103 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.232 103 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.232 103 G C -0.242 174.541 174.900 -0.196 0.000 0.986 103 G CA 0.275 45.139 45.100 -0.394 0.000 0.643 103 G HN 0.515 8.805 8.290 -0.000 0.000 0.522 104 F N 0.081 120.031 119.950 0.001 0.000 2.556 104 F HA 0.890 5.417 4.527 -0.000 0.000 0.327 104 F C 0.696 176.495 175.800 -0.002 0.000 1.059 104 F CA -1.535 56.466 58.000 0.001 0.000 0.953 104 F CB 1.525 40.527 39.000 0.002 0.000 1.227 104 F HN -0.009 8.291 8.300 -0.000 0.000 0.478 105 R N 1.000 121.608 120.500 0.180 0.000 2.651 105 R HA 0.498 4.838 4.340 -0.000 0.000 0.278 105 R C -1.230 175.109 176.300 0.065 0.000 1.010 105 R CA -1.018 55.138 56.100 0.092 0.000 0.896 105 R CB 3.126 33.464 30.300 0.064 0.000 1.211 105 R HN 0.719 8.989 8.270 -0.000 0.000 0.456 106 I N 2.112 122.708 120.570 0.043 0.000 2.618 106 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 106 I C 0.573 176.699 176.117 0.015 0.000 1.146 106 I CA 0.956 62.270 61.300 0.023 0.000 1.425 106 I CB 0.792 38.803 38.000 0.017 0.000 1.383 106 I HN 0.879 9.089 8.210 -0.000 0.000 0.562 107 T N 1.935 116.493 114.554 0.005 0.000 3.186 107 T HA 0.142 4.491 4.350 -0.000 0.000 0.292 107 T C 0.537 175.234 174.700 -0.006 0.000 0.915 107 T CA -0.425 61.676 62.100 0.001 0.000 0.902 107 T CB -0.441 68.429 68.868 0.002 0.000 1.192 107 T HN 0.604 8.844 8.240 -0.000 0.000 0.563 108 N N 1.078 119.772 118.700 -0.010 0.000 2.467 108 N HA 0.353 5.093 4.740 -0.000 0.000 0.262 108 N C 0.214 175.718 175.510 -0.010 0.000 1.234 108 N CA -0.017 53.024 53.050 -0.015 0.000 0.952 108 N CB 0.791 39.265 38.487 -0.023 0.000 1.158 108 N HN 0.270 8.650 8.380 -0.000 0.000 0.463 109 I N -0.053 120.512 120.570 -0.010 0.000 5.046 109 I HA 0.032 4.202 4.170 -0.000 0.000 0.341 109 I C -0.447 175.666 176.117 -0.007 0.000 1.257 109 I CA 0.251 61.547 61.300 -0.006 0.000 1.421 109 I CB 1.009 39.007 38.000 -0.005 0.000 1.495 109 I HN 0.374 8.584 8.210 -0.000 0.000 0.518 110 T N 0.824 115.373 114.554 -0.008 0.000 3.105 110 T HA 0.325 4.675 4.350 -0.000 0.000 0.321 110 T C -1.271 173.423 174.700 -0.010 0.000 1.135 110 T CA -0.602 61.494 62.100 -0.007 0.000 1.053 110 T CB 2.549 71.415 68.868 -0.003 0.000 1.133 110 T HN -0.124 8.116 8.240 -0.000 0.000 0.463 111 D N 0.814 121.208 120.400 -0.011 0.000 2.294 111 D HA 0.552 5.192 4.640 -0.000 0.000 0.250 111 D C -0.418 175.879 176.300 -0.005 0.000 1.058 111 D CA -0.471 53.521 54.000 -0.013 0.000 0.950 111 D CB 1.087 41.877 40.800 -0.018 0.000 1.158 111 D HN 0.209 8.579 8.370 -0.000 0.000 0.453 112 V N 1.423 121.338 119.914 0.001 0.000 2.370 112 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 112 V C -0.024 176.078 176.094 0.013 0.000 1.023 112 V CA -0.454 61.853 62.300 0.011 0.000 0.857 112 V CB 1.341 33.179 31.823 0.025 0.000 0.985 112 V HN 0.574 8.764 8.190 -0.000 0.000 0.443 113 T N 6.712 121.270 114.554 0.006 0.000 2.856 113 T HA 0.563 4.912 4.350 -0.000 0.000 0.283 113 T C -2.590 172.120 174.700 0.016 0.000 1.008 113 T CA -1.072 61.029 62.100 0.003 0.000 0.997 113 T CB 1.967 70.825 68.868 -0.017 0.000 0.992 113 T HN 0.557 8.797 8.240 -0.000 0.000 0.454 114 P HA 0.519 4.939 4.420 -0.000 0.000 0.293 114 P C -1.253 176.061 177.300 0.023 0.000 1.313 114 P CA -0.525 62.589 63.100 0.024 0.000 0.787 114 P CB 0.562 32.283 31.700 0.035 0.000 0.910 115 I N 5.210 125.786 120.570 0.010 0.000 2.545 115 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 115 I C -1.647 174.468 176.117 -0.003 0.000 1.040 115 I CA -2.461 58.850 61.300 0.019 0.000 1.068 115 I CB 1.422 39.442 38.000 0.033 0.000 1.251 115 I HN 0.332 8.542 8.210 -0.000 0.000 0.424 116 P HA 0.493 4.913 4.420 -0.000 0.000 0.284 116 P C -0.059 177.269 177.300 0.046 0.000 1.287 116 P CA -0.268 62.813 63.100 -0.032 0.000 0.824 116 P CB 1.532 33.233 31.700 0.002 0.000 1.180 117 H N -1.134 117.942 119.070 0.010 0.000 2.595 117 H HA 0.245 4.801 4.556 -0.000 0.000 0.265 117 H C -0.100 175.233 175.328 0.008 0.000 0.953 117 H CA -0.006 56.047 56.048 0.008 0.000 1.197 117 H CB 0.084 29.850 29.762 0.007 0.000 1.438 117 H HN 0.423 8.703 8.280 -0.000 0.000 0.531 118 N N -0.725 118.038 118.700 0.106 0.000 4.227 118 N HA -0.080 4.660 4.740 -0.000 0.000 0.317 118 N C 0.183 175.723 175.510 0.050 0.000 2.222 118 N CA 0.612 53.699 53.050 0.063 0.000 2.762 118 N CB -0.463 38.058 38.487 0.056 0.000 0.349 118 N HN 0.490 8.870 8.380 -0.000 0.000 0.549 119 G N 0.741 109.558 108.800 0.028 0.000 2.887 119 G HA2 0.328 4.288 3.960 -0.000 0.000 0.210 119 G HA3 0.328 4.288 3.960 -0.000 0.000 0.210 119 G C 0.543 175.451 174.900 0.014 0.000 1.964 119 G CA 0.286 45.398 45.100 0.020 0.000 0.738 119 G HN 0.733 9.023 8.290 -0.000 0.000 0.790 120 C N 0.534 119.839 119.300 0.008 0.000 2.824 120 C HA 0.339 4.799 4.460 -0.000 0.000 0.395 120 C C 1.024 176.018 174.990 0.006 0.000 1.240 120 C CA 0.128 59.149 59.018 0.005 0.000 1.892 120 C CB -0.136 27.604 27.740 0.000 0.000 2.683 120 C HN 0.615 8.845 8.230 -0.000 0.000 0.691 121 R N 2.087 122.589 120.500 0.003 0.000 2.254 121 R HA 0.451 4.791 4.340 -0.000 0.000 0.318 121 R C -2.280 174.020 176.300 0.001 0.000 1.031 121 R CA -1.035 55.066 56.100 0.003 0.000 0.905 121 R CB -0.121 30.180 30.300 0.001 0.000 1.050 121 R HN 0.492 8.762 8.270 -0.000 0.000 0.456 122 P HA 0.183 4.603 4.420 -0.000 0.000 0.269 122 P C -2.445 174.852 177.300 -0.006 0.000 1.217 122 P CA -0.845 62.254 63.100 -0.001 0.000 0.783 122 P CB -0.193 31.509 31.700 0.003 0.000 0.898 123 P HA -0.054 4.366 4.420 -0.000 0.000 0.271 123 P C 0.607 177.900 177.300 -0.012 0.000 1.233 123 P CA 0.029 63.122 63.100 -0.013 0.000 0.795 123 P CB 0.452 32.140 31.700 -0.019 0.000 0.936 124 K N 0.267 120.660 120.400 -0.012 0.000 2.296 124 K HA -0.001 4.319 4.320 -0.000 0.000 0.200 124 K C 0.136 176.727 176.600 -0.015 0.000 1.048 124 K CA 0.266 56.547 56.287 -0.011 0.000 0.966 124 K CB -0.159 32.336 32.500 -0.009 0.000 0.754 124 K HN 0.267 8.517 8.250 -0.000 0.000 0.466 125 K N 0.855 121.243 120.400 -0.019 0.000 0.920 125 K HA -0.223 4.097 4.320 -0.000 0.000 0.792 125 K C -0.953 175.635 176.600 -0.021 0.000 1.965 125 K CA 1.161 57.433 56.287 -0.025 0.000 1.409 125 K CB -0.645 31.837 32.500 -0.031 0.000 2.594 125 K HN 0.484 8.734 8.250 -0.000 0.000 0.329 126 R N 1.859 122.345 120.500 -0.025 0.000 2.537 126 R HA 0.073 4.412 4.340 -0.000 0.000 0.280 126 R C 1.084 177.374 176.300 -0.016 0.000 1.058 126 R CA -0.069 56.019 56.100 -0.020 0.000 1.057 126 R CB 0.158 30.444 30.300 -0.023 0.000 0.973 126 R HN 0.706 8.976 8.270 -0.000 0.000 0.438 127 R N 0.952 121.445 120.500 -0.012 0.000 2.317 127 R HA 0.111 4.450 4.340 -0.000 0.000 0.208 127 R C -0.250 176.045 176.300 -0.009 0.000 0.914 127 R CA -0.038 56.056 56.100 -0.009 0.000 1.060 127 R CB 0.125 30.420 30.300 -0.007 0.000 1.015 127 R HN 0.338 8.608 8.270 -0.000 0.000 0.498 128 V N 0.000 119.908 119.914 -0.010 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 128 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 128 V HN 0.000 8.190 8.190 -0.000 0.000 0.556