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 3eso_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 11 P C 0.000 177.223 177.300 -0.129 0.000 1.155 11 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 11 P CB 0.000 31.762 31.700 0.104 0.000 0.726 12 L N 1.480 122.534 121.223 -0.281 0.000 2.439 12 L HA 0.766 5.097 4.340 -0.015 0.000 0.270 12 L C -1.117 175.619 176.870 -0.224 0.000 0.972 12 L CA -0.381 54.264 54.840 -0.325 0.000 0.836 12 L CB 2.176 43.836 42.059 -0.664 0.000 1.255 12 L HN 0.050 8.280 8.230 -0.000 0.000 0.404 13 M N 5.318 124.803 119.600 -0.191 0.000 2.464 13 M HA 0.649 5.120 4.480 -0.015 0.000 0.308 13 M C -1.877 174.299 176.300 -0.206 0.000 1.127 13 M CA -0.632 54.516 55.300 -0.254 0.000 0.913 13 M CB 2.223 34.631 32.600 -0.321 0.000 1.689 13 M HN 0.379 8.669 8.290 -0.000 0.000 0.445 14 V N 4.239 124.024 119.914 -0.214 0.000 2.540 14 V HA 0.564 4.674 4.120 -0.015 0.000 0.302 14 V C -0.644 175.353 176.094 -0.162 0.000 1.035 14 V CA -0.798 61.408 62.300 -0.158 0.000 0.873 14 V CB 2.009 33.758 31.823 -0.123 0.000 0.992 14 V HN 0.846 9.036 8.190 -0.000 0.000 0.428 15 K N 3.343 123.665 120.400 -0.128 0.000 2.443 15 K HA 0.819 5.129 4.320 -0.015 0.000 0.252 15 K C -1.879 174.660 176.600 -0.101 0.000 0.933 15 K CA -0.486 55.736 56.287 -0.110 0.000 0.792 15 K CB 2.261 34.708 32.500 -0.088 0.000 1.185 15 K HN 0.488 8.738 8.250 -0.000 0.000 0.425 16 V N 5.429 125.274 119.914 -0.116 0.000 2.588 16 V HA 0.499 4.610 4.120 -0.015 0.000 0.304 16 V C -0.628 175.379 176.094 -0.144 0.000 1.042 16 V CA -0.881 61.330 62.300 -0.148 0.000 0.877 16 V CB 1.526 33.214 31.823 -0.225 0.000 0.996 16 V HN 0.699 8.889 8.190 -0.000 0.000 0.425 17 L N 2.924 124.082 121.223 -0.109 0.000 2.341 17 L HA 0.691 5.022 4.340 -0.015 0.000 0.267 17 L C -0.936 175.905 176.870 -0.048 0.000 1.009 17 L CA -0.609 54.192 54.840 -0.064 0.000 0.819 17 L CB 2.352 44.405 42.059 -0.011 0.000 1.323 17 L HN 0.578 8.808 8.230 -0.000 0.000 0.425 18 D N 0.771 121.178 120.400 0.010 0.000 2.381 18 D HA 0.403 5.034 4.640 -0.015 0.000 0.235 18 D C 0.299 176.710 176.300 0.186 0.000 1.068 18 D CA -0.386 53.689 54.000 0.125 0.000 0.832 18 D CB 2.264 43.151 40.800 0.144 0.000 1.101 18 D HN 0.589 8.959 8.370 -0.000 0.000 0.515 19 A N 3.237 126.205 122.820 0.248 0.000 2.123 19 A HA 0.044 4.355 4.320 -0.015 0.000 0.214 19 A C 1.844 179.546 177.584 0.196 0.000 1.152 19 A CA 0.540 52.693 52.037 0.194 0.000 0.728 19 A CB 0.131 19.240 19.000 0.182 0.000 0.814 19 A HN 0.473 8.623 8.150 -0.000 0.000 0.464 20 V N -0.295 119.790 119.914 0.284 0.000 2.426 20 V HA -0.089 4.022 4.120 -0.015 0.000 0.242 20 V C 2.387 178.591 176.094 0.183 0.000 1.036 20 V CA 1.646 64.085 62.300 0.232 0.000 1.044 20 V CB -0.545 31.463 31.823 0.308 0.000 0.688 20 V HN 0.506 8.696 8.190 -0.000 0.000 0.462 21 R N 0.143 120.765 120.500 0.203 0.000 2.254 21 R HA 0.251 4.582 4.340 -0.015 0.000 0.195 21 R C 1.364 177.728 176.300 0.106 0.000 0.957 21 R CA 0.679 56.864 56.100 0.142 0.000 1.024 21 R CB 0.164 30.550 30.300 0.144 0.000 0.952 21 R HN 0.539 8.809 8.270 -0.000 0.000 0.484 22 G N 2.326 111.192 108.800 0.110 0.000 2.324 22 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.292 22 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.292 22 G C -0.165 174.773 174.900 0.064 0.000 1.079 22 G CA 0.534 45.681 45.100 0.078 0.000 1.026 22 G HN 0.458 8.748 8.290 -0.000 0.000 0.506 23 S N -1.121 114.620 115.700 0.069 0.000 2.607 23 S HA 0.895 5.356 4.470 -0.015 0.000 0.273 23 S C -2.809 171.810 174.600 0.031 0.000 1.148 23 S CA -1.058 57.172 58.200 0.051 0.000 0.833 23 S CB 3.183 66.421 63.200 0.063 0.000 1.130 23 S HN 0.300 8.610 8.310 -0.000 0.000 0.470 24 P HA 0.286 4.706 4.420 -0.000 0.000 0.269 24 P C -0.781 176.499 177.300 -0.033 0.000 1.217 24 P CA -0.096 62.993 63.100 -0.018 0.000 0.783 24 P CB 0.209 31.901 31.700 -0.012 0.000 0.898 25 A N 3.699 126.435 122.820 -0.139 0.000 2.366 25 A HA 0.451 4.761 4.320 -0.015 0.000 0.322 25 A C 0.332 177.809 177.584 -0.178 0.000 1.397 25 A CA -0.643 51.210 52.037 -0.308 0.000 0.984 25 A CB -0.782 17.739 19.000 -0.798 0.000 1.149 25 A HN 0.434 8.584 8.150 -0.000 0.000 0.540 26 I N 2.072 122.653 120.570 0.018 0.000 2.428 26 I HA 0.211 4.372 4.170 -0.015 0.000 0.296 26 I C 0.367 176.517 176.117 0.055 0.000 0.985 26 I CA -0.496 60.819 61.300 0.024 0.000 1.260 26 I CB 0.861 38.886 38.000 0.041 0.000 1.389 26 I HN 0.714 8.924 8.210 -0.000 0.000 0.484 27 N N 2.664 121.370 118.700 0.008 0.000 2.754 27 N HA -0.133 4.597 4.740 -0.015 0.000 0.248 27 N C -0.868 174.653 175.510 0.019 0.000 1.093 27 N CA 0.341 53.398 53.050 0.012 0.000 0.699 27 N CB -0.837 37.665 38.487 0.025 0.000 1.016 27 N HN 0.258 8.638 8.380 -0.000 0.000 0.552 28 V N 0.636 120.531 119.914 -0.031 0.000 2.432 28 V HA 0.569 4.679 4.120 -0.015 0.000 0.275 28 V C 1.048 177.107 176.094 -0.057 0.000 1.043 28 V CA -0.681 61.584 62.300 -0.058 0.000 0.925 28 V CB 1.499 33.198 31.823 -0.207 0.000 0.985 28 V HN 0.363 8.553 8.190 -0.000 0.000 0.466 29 A N 5.344 128.153 122.820 -0.019 0.000 2.440 29 A HA 0.617 4.928 4.320 -0.015 0.000 0.251 29 A C -0.366 177.203 177.584 -0.025 0.000 1.089 29 A CA -0.156 51.865 52.037 -0.026 0.000 0.779 29 A CB 0.417 19.453 19.000 0.059 0.000 1.022 29 A HN 0.732 8.882 8.150 -0.000 0.000 0.492 30 V N 4.629 124.471 119.914 -0.121 0.000 2.623 30 V HA 0.370 4.480 4.120 -0.015 0.000 0.304 30 V C -0.636 175.311 176.094 -0.244 0.000 1.054 30 V CA -0.573 61.669 62.300 -0.096 0.000 0.882 30 V CB 1.627 33.383 31.823 -0.111 0.000 1.002 30 V HN 0.972 9.162 8.190 -0.000 0.000 0.424 31 H N 2.906 121.919 119.070 -0.096 0.000 2.529 31 H HA 0.645 5.192 4.556 -0.016 0.000 0.348 31 H C -1.112 174.060 175.328 -0.261 0.000 1.079 31 H CA -0.525 55.392 56.048 -0.219 0.000 1.198 31 H CB 2.637 32.266 29.762 -0.221 0.000 1.521 31 H HN 0.406 8.686 8.280 -0.000 0.000 0.514 32 V N 4.657 124.423 119.914 -0.247 0.000 2.459 32 V HA 0.331 4.442 4.120 -0.015 0.000 0.295 32 V C -0.552 175.377 176.094 -0.276 0.000 1.029 32 V CA -0.583 61.674 62.300 -0.072 0.000 0.874 32 V CB 1.004 32.926 31.823 0.165 0.000 0.985 32 V HN 0.476 8.666 8.190 -0.000 0.000 0.438 33 F N 2.766 122.810 119.950 0.157 0.000 2.561 33 F HA 0.730 5.247 4.527 -0.015 0.000 0.321 33 F C 0.160 176.061 175.800 0.168 0.000 1.065 33 F CA -0.809 57.308 58.000 0.195 0.000 0.934 33 F CB 1.919 40.975 39.000 0.093 0.000 1.215 33 F HN 0.323 8.623 8.300 -0.000 0.000 0.471 34 R N 1.678 122.360 120.500 0.304 0.000 2.637 34 R HA 0.402 4.733 4.340 -0.015 0.000 0.291 34 R C -0.952 175.375 176.300 0.045 0.000 0.963 34 R CA -0.924 55.102 56.100 -0.123 0.000 0.901 34 R CB 1.571 31.530 30.300 -0.568 0.000 1.160 34 R HN 0.716 8.986 8.270 -0.000 0.000 0.457 35 K N 2.653 122.955 120.400 -0.163 0.000 2.383 35 K HA 0.242 4.553 4.320 -0.015 0.000 0.286 35 K C -0.624 175.794 176.600 -0.304 0.000 1.051 35 K CA -0.081 55.945 56.287 -0.436 0.000 0.974 35 K CB 0.981 33.079 32.500 -0.670 0.000 0.968 35 K HN 0.658 8.908 8.250 -0.000 0.000 0.475 36 A N 3.364 126.034 122.820 -0.250 0.000 2.246 36 A HA 0.466 4.777 4.320 -0.015 0.000 0.291 36 A C 1.086 178.562 177.584 -0.181 0.000 1.103 36 A CA 0.273 52.213 52.037 -0.162 0.000 0.844 36 A CB 0.625 19.567 19.000 -0.096 0.000 1.136 36 A HN 0.921 9.071 8.150 -0.000 0.000 0.500 37 A N 0.013 122.757 122.820 -0.126 0.000 1.972 37 A HA -0.123 4.187 4.320 -0.015 0.000 0.219 37 A C 1.316 178.829 177.584 -0.119 0.000 1.169 37 A CA 2.091 54.059 52.037 -0.114 0.000 0.635 37 A CB -0.634 18.319 19.000 -0.078 0.000 0.810 37 A HN 0.879 9.029 8.150 -0.000 0.000 0.446 38 D N -2.165 118.165 120.400 -0.117 0.000 2.319 38 D HA 0.079 4.710 4.640 -0.015 0.000 0.230 38 D C -0.206 176.001 176.300 -0.155 0.000 1.094 38 D CA 0.601 54.534 54.000 -0.112 0.000 0.856 38 D CB -0.235 40.516 40.800 -0.082 0.000 0.915 38 D HN 0.292 8.662 8.370 -0.000 0.000 0.517 39 D N -0.620 119.649 120.400 -0.218 0.000 3.006 39 D HA -0.153 4.478 4.640 -0.015 0.000 0.205 39 D C -0.067 175.982 176.300 -0.418 0.000 1.075 39 D CA 1.442 55.251 54.000 -0.318 0.000 1.000 39 D CB -1.870 38.786 40.800 -0.240 0.000 1.097 39 D HN 0.590 8.960 8.370 -0.000 0.000 0.426 40 T N -2.969 111.397 114.554 -0.313 0.000 2.849 40 T HA 0.431 4.772 4.350 -0.015 0.000 0.284 40 T C 0.243 174.742 174.700 -0.334 0.000 1.004 40 T CA -0.527 61.404 62.100 -0.282 0.000 1.021 40 T CB 0.976 69.781 68.868 -0.106 0.000 1.013 40 T HN 0.185 8.425 8.240 -0.000 0.000 0.527 41 W N 1.727 122.980 121.300 -0.078 0.000 2.311 41 W HA 0.360 5.011 4.660 -0.016 0.000 0.317 41 W C 0.569 177.139 176.519 0.084 0.000 1.065 41 W CA -0.840 56.469 57.345 -0.060 0.000 1.364 41 W CB 0.547 29.846 29.460 -0.269 0.000 1.233 41 W HN 0.832 9.012 8.180 -0.000 0.000 0.409 42 E N 4.808 125.246 120.200 0.396 0.000 2.227 42 E HA 0.399 4.740 4.350 -0.015 0.000 0.282 42 E C -2.424 174.459 176.600 0.471 0.000 1.015 42 E CA -2.413 54.198 56.400 0.352 0.000 0.823 42 E CB 1.231 31.047 29.700 0.193 0.000 1.081 42 E HN 0.059 8.419 8.360 -0.000 0.000 0.396 43 P HA -0.055 4.365 4.420 -0.000 0.000 0.264 43 P C -1.222 176.183 177.300 0.175 0.000 1.183 43 P CA 0.233 63.425 63.100 0.154 0.000 0.763 43 P CB 0.243 32.012 31.700 0.114 0.000 0.807 44 F N 3.298 123.200 119.950 -0.079 0.000 2.531 44 F HA 0.594 5.112 4.527 -0.015 0.000 0.273 44 F C -0.033 175.751 175.800 -0.027 0.000 0.960 44 F CA 0.489 58.499 58.000 0.016 0.000 1.207 44 F CB 0.450 39.537 39.000 0.144 0.000 1.012 44 F HN 0.370 8.670 8.300 -0.000 0.000 0.738 45 A N -0.145 122.623 122.820 -0.086 0.000 2.608 45 A HA 0.668 4.978 4.320 -0.015 0.000 0.292 45 A C -1.118 176.355 177.584 -0.185 0.000 1.066 45 A CA 0.097 52.021 52.037 -0.188 0.000 0.676 45 A CB 0.683 19.574 19.000 -0.182 0.000 1.277 45 A HN 0.556 8.706 8.150 -0.000 0.000 0.413 46 S N -0.569 114.999 115.700 -0.220 0.000 2.615 46 S HA 0.984 5.445 4.470 -0.015 0.000 0.269 46 S C -0.184 174.262 174.600 -0.257 0.000 1.161 46 S CA -0.015 57.992 58.200 -0.321 0.000 0.817 46 S CB 1.124 64.000 63.200 -0.541 0.000 1.131 46 S HN 2.700 11.010 8.310 -0.000 0.000 0.467 47 G N 0.298 108.930 108.800 -0.279 0.000 2.340 47 G HA2 0.539 4.490 3.960 -0.015 0.000 0.299 47 G HA3 0.539 4.490 3.960 -0.015 0.000 0.299 47 G C -2.374 172.427 174.900 -0.164 0.000 1.291 47 G CA -0.874 44.116 45.100 -0.183 0.000 0.841 47 G HN 0.639 8.929 8.290 -0.000 0.000 0.500 48 K N 0.892 121.227 120.400 -0.108 0.000 2.316 48 K HA 0.581 4.892 4.320 -0.015 0.000 0.251 48 K C 0.134 176.694 176.600 -0.068 0.000 0.934 48 K CA -0.522 55.717 56.287 -0.082 0.000 0.802 48 K CB 1.886 34.353 32.500 -0.054 0.000 1.171 48 K HN 0.912 9.162 8.250 -0.000 0.000 0.426 49 T N -1.010 113.501 114.554 -0.072 0.000 2.932 49 T HA 0.076 4.417 4.350 -0.015 0.000 0.312 49 T C 0.926 175.605 174.700 -0.035 0.000 1.071 49 T CA -0.481 61.581 62.100 -0.064 0.000 1.128 49 T CB 0.547 69.359 68.868 -0.093 0.000 0.984 49 T HN 0.561 8.801 8.240 -0.000 0.000 0.549 50 S N 1.688 117.379 115.700 -0.015 0.000 2.640 50 S HA 0.199 4.660 4.470 -0.015 0.000 0.262 50 S C 1.189 175.786 174.600 -0.005 0.000 1.232 50 S CA -0.801 57.397 58.200 -0.003 0.000 0.988 50 S CB 0.363 63.574 63.200 0.018 0.000 1.034 50 S HN 0.742 9.052 8.310 -0.000 0.000 0.569 51 E N 0.719 120.918 120.200 -0.001 0.000 2.267 51 E HA -0.105 4.235 4.350 -0.015 0.000 0.197 51 E C 1.963 178.564 176.600 0.002 0.000 0.998 51 E CA 1.449 57.850 56.400 0.001 0.000 0.830 51 E CB -0.438 29.261 29.700 -0.000 0.000 0.751 51 E HN 0.776 9.136 8.360 -0.000 0.000 0.491 52 S N -1.333 114.370 115.700 0.005 0.000 2.575 52 S HA 0.241 4.702 4.470 -0.015 0.000 0.215 52 S C 1.510 176.109 174.600 -0.002 0.000 0.966 52 S CA 0.541 58.746 58.200 0.008 0.000 0.911 52 S CB 0.521 63.734 63.200 0.023 0.000 0.780 52 S HN 0.261 8.571 8.310 -0.000 0.000 0.514 53 G N 0.590 109.379 108.800 -0.018 0.000 2.159 53 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.256 53 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.256 53 G C -0.281 174.584 174.900 -0.058 0.000 0.977 53 G CA 0.251 45.319 45.100 -0.053 0.000 0.652 53 G HN 0.621 8.911 8.290 -0.000 0.000 0.531 54 E N -0.783 119.407 120.200 -0.017 0.000 2.202 54 E HA 0.683 5.024 4.350 -0.015 0.000 0.272 54 E C -0.824 175.761 176.600 -0.026 0.000 0.951 54 E CA -1.028 55.350 56.400 -0.036 0.000 0.813 54 E CB 2.192 31.936 29.700 0.072 0.000 1.151 54 E HN 0.191 8.551 8.360 -0.000 0.000 0.398 55 L N 3.189 124.324 121.223 -0.147 0.000 2.377 55 L HA 0.296 4.626 4.340 -0.015 0.000 0.270 55 L C -1.313 175.418 176.870 -0.231 0.000 0.991 55 L CA -0.321 54.450 54.840 -0.115 0.000 0.851 55 L CB 0.687 42.673 42.059 -0.120 0.000 1.218 55 L HN 0.564 8.794 8.230 -0.000 0.000 0.420 56 H N 3.250 122.278 119.070 -0.070 0.000 2.567 56 H HA 0.547 5.094 4.556 -0.015 0.000 0.345 56 H C 0.755 176.039 175.328 -0.074 0.000 1.169 56 H CA 0.056 56.063 56.048 -0.068 0.000 1.227 56 H CB 1.977 31.706 29.762 -0.056 0.000 1.607 56 H HN 0.809 9.089 8.280 -0.000 0.000 0.534 57 G N 1.258 110.085 108.800 0.046 0.000 2.143 57 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.248 57 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.248 57 G C 1.135 176.001 174.900 -0.056 0.000 0.991 57 G CA 0.534 45.631 45.100 -0.006 0.000 0.689 57 G HN 0.560 8.850 8.290 -0.000 0.000 0.522 58 L N -0.956 120.217 121.223 -0.083 0.000 2.079 58 L HA 0.135 4.466 4.340 -0.015 0.000 0.210 58 L C 1.765 178.558 176.870 -0.128 0.000 1.081 58 L CA 2.129 56.904 54.840 -0.109 0.000 0.752 58 L CB -0.135 41.861 42.059 -0.105 0.000 0.896 58 L HN 0.492 8.722 8.230 -0.000 0.000 0.433 59 T N -2.532 111.958 114.554 -0.106 0.000 2.671 59 T HA 0.430 4.771 4.350 -0.015 0.000 0.300 59 T C -0.877 173.803 174.700 -0.034 0.000 1.238 59 T CA -0.158 61.894 62.100 -0.081 0.000 1.020 59 T CB 1.639 70.530 68.868 0.039 0.000 1.503 59 T HN 0.172 8.412 8.240 -0.000 0.000 0.497 60 T N -0.975 113.597 114.554 0.029 0.000 2.930 60 T HA 0.552 4.893 4.350 -0.015 0.000 0.290 60 T C 0.880 175.660 174.700 0.132 0.000 1.052 60 T CA -0.648 61.485 62.100 0.054 0.000 1.017 60 T CB 1.631 70.525 68.868 0.043 0.000 1.137 60 T HN 0.632 8.872 8.240 -0.000 0.000 0.511 61 E N 0.192 120.464 120.200 0.120 0.000 2.085 61 E HA -0.209 4.132 4.350 -0.015 0.000 0.194 61 E C 1.761 178.468 176.600 0.179 0.000 0.994 61 E CA 1.435 57.935 56.400 0.167 0.000 0.801 61 E CB -0.065 29.707 29.700 0.121 0.000 0.743 61 E HN 0.799 9.159 8.360 -0.000 0.000 0.453 62 E N 0.962 121.242 120.200 0.133 0.000 2.077 62 E HA -0.196 4.144 4.350 -0.015 0.000 0.193 62 E C 1.620 178.315 176.600 0.159 0.000 0.989 62 E CA 1.329 57.800 56.400 0.119 0.000 0.800 62 E CB 0.125 29.874 29.700 0.082 0.000 0.746 62 E HN 0.268 8.628 8.360 -0.000 0.000 0.452 63 E N -1.076 119.245 120.200 0.202 0.000 2.230 63 E HA -0.064 4.277 4.350 -0.015 0.000 0.192 63 E C 0.080 176.980 176.600 0.501 0.000 0.987 63 E CA 0.017 56.590 56.400 0.289 0.000 0.841 63 E CB 0.021 29.840 29.700 0.198 0.000 0.783 63 E HN 0.156 8.516 8.360 -0.000 0.000 0.481 64 F N 2.883 122.998 119.950 0.274 0.000 2.640 64 F HA 0.104 4.622 4.527 -0.016 0.000 0.354 64 F C 0.246 176.125 175.800 0.131 0.000 1.213 64 F CA -1.203 56.918 58.000 0.203 0.000 1.314 64 F CB -0.236 38.815 39.000 0.085 0.000 1.679 64 F HN -0.298 8.002 8.300 -0.000 0.000 0.622 65 V N 0.258 120.199 119.914 0.046 0.000 3.133 65 V HA 0.288 4.399 4.120 -0.015 0.000 0.305 65 V C 0.526 176.523 176.094 -0.162 0.000 1.084 65 V CA -1.097 61.182 62.300 -0.035 0.000 1.089 65 V CB 0.597 32.435 31.823 0.027 0.000 1.073 65 V HN 0.448 8.638 8.190 -0.000 0.000 0.477 66 E N 1.400 121.532 120.200 -0.113 0.000 2.467 66 E HA 0.446 4.787 4.350 -0.015 0.000 0.264 66 E C 0.414 176.934 176.600 -0.134 0.000 1.020 66 E CA 1.062 57.395 56.400 -0.112 0.000 0.945 66 E CB 0.424 30.092 29.700 -0.053 0.000 0.942 66 E HN 1.272 9.632 8.360 -0.000 0.000 0.449 67 G N 1.265 109.976 108.800 -0.147 0.000 2.341 67 G HA2 0.157 4.108 3.960 -0.015 0.000 0.293 67 G HA3 0.157 4.108 3.960 -0.015 0.000 0.293 67 G C -1.325 173.393 174.900 -0.302 0.000 1.298 67 G CA -1.103 43.833 45.100 -0.274 0.000 0.868 67 G HN 0.390 8.680 8.290 -0.000 0.000 0.540 68 I N 0.799 121.137 120.570 -0.387 0.000 2.331 68 I HA 0.480 4.641 4.170 -0.015 0.000 0.292 68 I C -0.719 175.141 176.117 -0.429 0.000 0.998 68 I CA -0.570 60.561 61.300 -0.281 0.000 1.267 68 I CB 1.090 39.008 38.000 -0.137 0.000 1.386 68 I HN 0.404 8.614 8.210 -0.000 0.000 0.476 69 Y N 4.938 124.996 120.300 -0.403 0.000 2.524 69 Y HA 0.492 5.032 4.550 -0.016 0.000 0.344 69 Y C -0.044 175.641 175.900 -0.359 0.000 1.012 69 Y CA -0.871 56.994 58.100 -0.392 0.000 1.068 69 Y CB 1.872 39.908 38.460 -0.706 0.000 1.249 69 Y HN 0.383 8.663 8.280 -0.000 0.000 0.468 70 K N 1.790 122.120 120.400 -0.117 0.000 2.376 70 K HA 0.691 5.002 4.320 -0.015 0.000 0.257 70 K C -2.076 174.541 176.600 0.028 0.000 0.939 70 K CA -0.599 55.535 56.287 -0.255 0.000 0.809 70 K CB 1.377 33.291 32.500 -0.977 0.000 1.121 70 K HN 0.537 8.787 8.250 -0.000 0.000 0.425 71 V N 4.005 123.972 119.914 0.089 0.000 2.328 71 V HA 0.241 4.352 4.120 -0.015 0.000 0.278 71 V C -0.406 175.711 176.094 0.038 0.000 1.021 71 V CA -0.664 61.699 62.300 0.105 0.000 0.838 71 V CB 1.032 32.941 31.823 0.143 0.000 0.999 71 V HN 0.829 9.019 8.190 -0.000 0.000 0.447 72 E N 5.068 125.303 120.200 0.058 0.000 2.133 72 E HA 0.575 4.916 4.350 -0.015 0.000 0.274 72 E C -1.092 175.512 176.600 0.007 0.000 0.930 72 E CA -0.530 55.860 56.400 -0.017 0.000 0.770 72 E CB 1.192 30.880 29.700 -0.020 0.000 1.104 72 E HN 0.657 9.017 8.360 -0.000 0.000 0.403 73 I N 3.918 124.465 120.570 -0.039 0.000 2.339 73 I HA 0.189 4.350 4.170 -0.015 0.000 0.290 73 I C -0.580 175.536 176.117 -0.003 0.000 0.994 73 I CA -0.867 60.406 61.300 -0.046 0.000 1.191 73 I CB 1.536 39.464 38.000 -0.120 0.000 1.343 73 I HN 0.425 8.635 8.210 -0.000 0.000 0.458 74 D N 5.076 125.493 120.400 0.029 0.000 2.619 74 D HA 0.034 4.665 4.640 -0.015 0.000 0.224 74 D C 1.613 177.951 176.300 0.063 0.000 1.133 74 D CA 0.058 54.104 54.000 0.076 0.000 1.017 74 D CB 0.611 41.469 40.800 0.098 0.000 1.077 74 D HN 0.638 9.008 8.370 -0.000 0.000 0.503 75 T N -1.804 112.791 114.554 0.068 0.000 2.867 75 T HA -0.175 4.166 4.350 -0.015 0.000 0.268 75 T C 1.727 176.564 174.700 0.229 0.000 1.057 75 T CA 0.669 62.823 62.100 0.091 0.000 1.136 75 T CB 0.246 69.198 68.868 0.140 0.000 0.874 75 T HN 0.182 8.422 8.240 -0.000 0.000 0.466 76 K N 0.989 121.520 120.400 0.219 0.000 2.025 76 K HA -0.042 4.268 4.320 -0.015 0.000 0.207 76 K C 2.558 179.268 176.600 0.183 0.000 1.049 76 K CA 1.403 57.827 56.287 0.227 0.000 0.933 76 K CB -0.281 32.298 32.500 0.133 0.000 0.714 76 K HN 0.333 8.583 8.250 -0.000 0.000 0.438 77 S N 0.050 115.827 115.700 0.128 0.000 2.402 77 S HA -0.156 4.305 4.470 -0.015 0.000 0.229 77 S C 1.526 176.166 174.600 0.067 0.000 1.021 77 S CA 1.062 59.315 58.200 0.089 0.000 0.974 77 S CB -0.413 62.831 63.200 0.074 0.000 0.800 77 S HN 0.417 8.727 8.310 -0.000 0.000 0.484 78 Y N 0.925 121.177 120.300 -0.080 0.000 2.114 78 Y HA -0.189 4.351 4.550 -0.016 0.000 0.284 78 Y C 1.849 177.632 175.900 -0.195 0.000 1.143 78 Y CA 1.331 59.299 58.100 -0.220 0.000 1.135 78 Y CB -0.624 37.584 38.460 -0.420 0.000 0.980 78 Y HN 0.270 8.550 8.280 -0.000 0.000 0.499 79 W N 0.849 122.157 121.300 0.013 0.000 2.381 79 W HA -0.124 4.529 4.660 -0.012 0.000 0.301 79 W C 2.440 178.907 176.519 -0.086 0.000 1.205 79 W CA 1.360 58.668 57.345 -0.061 0.000 1.285 79 W CB -0.200 29.302 29.460 0.069 0.000 1.133 79 W HN -0.095 8.085 8.180 -0.000 0.000 0.521 80 K N 0.063 120.562 120.400 0.165 0.000 2.097 80 K HA -0.110 4.201 4.320 -0.015 0.000 0.206 80 K C 2.198 178.811 176.600 0.022 0.000 1.049 80 K CA 1.306 57.648 56.287 0.091 0.000 0.933 80 K CB -0.514 32.033 32.500 0.078 0.000 0.717 80 K HN 0.106 8.356 8.250 -0.000 0.000 0.442 81 A N 0.984 123.781 122.820 -0.038 0.000 2.070 81 A HA -0.085 4.226 4.320 -0.015 0.000 0.220 81 A C 1.782 179.311 177.584 -0.092 0.000 1.159 81 A CA 1.128 53.121 52.037 -0.073 0.000 0.656 81 A CB -0.328 18.614 19.000 -0.097 0.000 0.800 81 A HN 0.187 8.337 8.150 -0.000 0.000 0.453 82 L N -1.327 119.827 121.223 -0.115 0.000 2.628 82 L HA 0.252 4.583 4.340 -0.015 0.000 0.229 82 L C 1.496 178.377 176.870 0.019 0.000 1.137 82 L CA 0.428 55.224 54.840 -0.073 0.000 0.909 82 L CB -0.004 41.989 42.059 -0.109 0.000 1.137 82 L HN 0.525 8.755 8.230 -0.000 0.000 0.470 83 G N 1.134 109.953 108.800 0.031 0.000 2.147 83 G HA2 -0.284 3.667 3.960 -0.015 0.000 0.244 83 G HA3 -0.284 3.667 3.960 -0.015 0.000 0.244 83 G C 0.043 174.986 174.900 0.072 0.000 1.005 83 G CA 0.020 45.149 45.100 0.047 0.000 0.713 83 G HN 0.321 8.611 8.290 -0.000 0.000 0.515 84 I N 0.751 121.392 120.570 0.117 0.000 2.433 84 I HA 0.455 4.616 4.170 -0.015 0.000 0.292 84 I C 0.554 176.734 176.117 0.105 0.000 1.001 84 I CA -0.774 60.596 61.300 0.117 0.000 1.119 84 I CB 2.072 40.180 38.000 0.181 0.000 1.289 84 I HN 0.097 8.307 8.210 -0.000 0.000 0.438 85 S N 7.694 123.424 115.700 0.051 0.000 2.448 85 S HA 0.444 4.905 4.470 -0.015 0.000 0.279 85 S C -2.252 172.318 174.600 -0.049 0.000 1.195 85 S CA -1.017 57.202 58.200 0.032 0.000 1.051 85 S CB 0.282 63.510 63.200 0.048 0.000 0.948 85 S HN 0.376 8.686 8.310 -0.000 0.000 0.493 86 P HA 0.348 4.768 4.420 -0.000 0.000 0.289 86 P C 0.159 177.283 177.300 -0.292 0.000 1.302 86 P CA -0.758 62.211 63.100 -0.217 0.000 0.923 86 P CB 0.929 32.647 31.700 0.029 0.000 1.238 87 F N 0.678 120.213 119.950 -0.691 0.000 2.179 87 F HA 0.091 4.616 4.527 -0.004 0.000 0.292 87 F C 0.856 176.398 175.800 -0.430 0.000 1.089 87 F CA 1.032 58.574 58.000 -0.765 0.000 1.295 87 F CB -0.572 37.722 39.000 -1.176 0.000 1.041 87 F HN 0.293 8.593 8.300 -0.000 0.000 0.487 88 H N 0.352 119.339 119.070 -0.137 0.000 2.505 88 H HA 0.177 4.722 4.556 -0.018 0.000 0.351 88 H C 1.236 176.462 175.328 -0.169 0.000 1.151 88 H CA -0.179 55.769 56.048 -0.167 0.000 1.339 88 H CB 0.740 30.579 29.762 0.128 0.000 1.483 88 H HN 0.028 8.308 8.280 -0.000 0.000 0.558 89 E N 1.113 121.219 120.200 -0.156 0.000 2.150 89 E HA -0.069 4.271 4.350 -0.015 0.000 0.193 89 E C -0.093 176.445 176.600 -0.104 0.000 0.985 89 E CA 1.192 57.469 56.400 -0.205 0.000 0.814 89 E CB 0.049 29.518 29.700 -0.386 0.000 0.752 89 E HN 0.778 9.138 8.360 -0.000 0.000 0.466 90 H N -3.376 115.728 119.070 0.058 0.000 2.904 90 H HA 0.625 5.172 4.556 -0.014 0.000 0.290 90 H C -1.454 173.813 175.328 -0.102 0.000 1.437 90 H CA -0.668 55.375 56.048 -0.009 0.000 1.147 90 H CB 0.641 30.387 29.762 -0.026 0.000 1.824 90 H HN -0.017 8.263 8.280 -0.000 0.000 0.505 91 A N 1.115 123.911 122.820 -0.040 0.000 2.318 91 A HA 0.663 4.974 4.320 -0.015 0.000 0.317 91 A C -0.972 176.545 177.584 -0.112 0.000 1.159 91 A CA -0.748 51.059 52.037 -0.382 0.000 0.799 91 A CB 0.893 19.278 19.000 -1.025 0.000 1.194 91 A HN 0.714 8.864 8.150 -0.000 0.000 0.479 92 E N 1.847 122.054 120.200 0.012 0.000 2.234 92 E HA 0.574 4.915 4.350 -0.015 0.000 0.266 92 E C -1.417 175.220 176.600 0.061 0.000 0.877 92 E CA -1.111 55.293 56.400 0.006 0.000 0.758 92 E CB 1.159 30.845 29.700 -0.024 0.000 1.170 92 E HN 0.191 8.551 8.360 -0.000 0.000 0.415 93 V N 2.385 122.340 119.914 0.068 0.000 2.378 93 V HA 0.441 4.552 4.120 -0.015 0.000 0.288 93 V C -0.491 175.734 176.094 0.219 0.000 1.016 93 V CA -0.880 61.513 62.300 0.156 0.000 0.840 93 V CB 1.589 33.503 31.823 0.152 0.000 0.994 93 V HN 0.588 8.778 8.190 -0.000 0.000 0.431 94 V N 6.692 126.742 119.914 0.227 0.000 2.487 94 V HA 0.733 4.843 4.120 -0.015 0.000 0.298 94 V C -0.539 175.735 176.094 0.300 0.000 1.028 94 V CA -0.517 61.894 62.300 0.185 0.000 0.860 94 V CB 1.286 33.187 31.823 0.129 0.000 0.991 94 V HN 0.833 9.023 8.190 -0.000 0.000 0.427 95 F N 1.166 121.197 119.950 0.135 0.000 2.686 95 F HA 0.797 5.314 4.527 -0.016 0.000 0.311 95 F C -0.510 175.369 175.800 0.131 0.000 1.128 95 F CA -0.884 57.190 58.000 0.122 0.000 0.946 95 F CB 1.550 40.616 39.000 0.109 0.000 1.336 95 F HN 0.221 8.521 8.300 -0.000 0.000 0.457 96 T N 1.992 116.678 114.554 0.220 0.000 2.767 96 T HA 0.701 5.042 4.350 -0.015 0.000 0.284 96 T C -0.140 174.698 174.700 0.230 0.000 0.973 96 T CA -0.267 61.895 62.100 0.102 0.000 0.996 96 T CB 1.185 70.105 68.868 0.086 0.000 0.927 96 T HN 0.906 9.146 8.240 -0.000 0.000 0.456 97 A N 4.423 127.280 122.820 0.062 0.000 2.362 97 A HA 0.559 4.870 4.320 -0.015 0.000 0.276 97 A C 0.145 177.769 177.584 0.067 0.000 1.153 97 A CA -0.618 51.406 52.037 -0.021 0.000 0.813 97 A CB 0.129 18.812 19.000 -0.528 0.000 1.081 97 A HN 0.767 8.917 8.150 -0.000 0.000 0.507 98 N N 2.133 120.963 118.700 0.217 0.000 2.399 98 N HA 0.170 4.901 4.740 -0.015 0.000 0.284 98 N C -0.778 174.829 175.510 0.162 0.000 1.025 98 N CA -0.478 52.662 53.050 0.150 0.000 0.885 98 N CB 2.018 40.592 38.487 0.145 0.000 1.339 98 N HN 0.560 8.940 8.380 -0.000 0.000 0.487 99 D N 0.321 120.782 120.400 0.101 0.000 2.264 99 D HA -0.050 4.581 4.640 -0.015 0.000 0.208 99 D C 1.168 177.510 176.300 0.071 0.000 0.966 99 D CA 1.136 55.192 54.000 0.093 0.000 0.864 99 D CB 0.280 41.118 40.800 0.063 0.000 0.933 99 D HN 0.376 8.746 8.370 -0.000 0.000 0.499 100 S N -0.265 115.472 115.700 0.062 0.000 2.474 100 S HA 0.062 4.523 4.470 -0.015 0.000 0.235 100 S C 1.307 175.929 174.600 0.037 0.000 0.997 100 S CA 0.573 58.799 58.200 0.044 0.000 0.949 100 S CB 0.038 63.261 63.200 0.039 0.000 0.766 100 S HN 0.305 8.615 8.310 -0.000 0.000 0.517 101 G N 1.799 110.628 108.800 0.048 0.000 2.557 101 G HA2 0.545 4.496 3.960 -0.015 0.000 0.302 101 G HA3 0.545 4.496 3.960 -0.015 0.000 0.302 101 G C -2.928 171.957 174.900 -0.025 0.000 1.311 101 G CA -1.629 43.480 45.100 0.014 0.000 1.030 101 G HN 0.088 8.378 8.290 -0.000 0.000 0.509 102 P HA 0.210 4.630 4.420 -0.000 0.000 0.273 102 P C 0.394 177.575 177.300 -0.199 0.000 1.250 102 P CA -0.333 62.690 63.100 -0.128 0.000 0.793 102 P CB 0.741 32.351 31.700 -0.150 0.000 1.011 103 R N 0.139 120.564 120.500 -0.126 0.000 2.282 103 R HA 0.189 4.520 4.340 -0.015 0.000 0.195 103 R C 0.371 176.665 176.300 -0.010 0.000 0.909 103 R CA 0.384 56.476 56.100 -0.014 0.000 1.039 103 R CB 0.204 30.525 30.300 0.035 0.000 1.015 103 R HN 0.450 8.720 8.270 -0.000 0.000 0.513 104 R N 0.811 121.222 120.500 -0.149 0.000 2.494 104 R HA 0.374 4.705 4.340 -0.015 0.000 0.305 104 R C -1.393 174.788 176.300 -0.198 0.000 0.959 104 R CA -0.617 55.441 56.100 -0.070 0.000 0.864 104 R CB 1.541 31.816 30.300 -0.043 0.000 1.159 104 R HN -0.076 8.194 8.270 -0.000 0.000 0.446 105 Y N 0.554 120.820 120.300 -0.056 0.000 2.341 105 Y HA 0.306 4.847 4.550 -0.016 0.000 0.338 105 Y C 0.261 176.068 175.900 -0.156 0.000 0.965 105 Y CA -0.646 57.392 58.100 -0.104 0.000 1.108 105 Y CB 2.357 40.755 38.460 -0.104 0.000 1.180 105 Y HN 0.386 8.666 8.280 -0.000 0.000 0.458 106 T N 5.307 119.845 114.554 -0.025 0.000 2.770 106 T HA 0.476 4.817 4.350 -0.015 0.000 0.283 106 T C -0.438 174.203 174.700 -0.098 0.000 0.988 106 T CA -0.527 61.526 62.100 -0.078 0.000 0.957 106 T CB 0.412 69.232 68.868 -0.079 0.000 0.930 106 T HN 0.264 8.504 8.240 -0.000 0.000 0.443 107 I N 3.511 124.008 120.570 -0.122 0.000 2.307 107 I HA 0.539 4.700 4.170 -0.015 0.000 0.289 107 I C 0.444 176.508 176.117 -0.088 0.000 1.021 107 I CA -0.894 60.332 61.300 -0.124 0.000 1.224 107 I CB 0.396 38.316 38.000 -0.133 0.000 1.376 107 I HN 0.645 8.855 8.210 -0.000 0.000 0.470 108 A N 5.663 128.445 122.820 -0.064 0.000 2.337 108 A HA 0.933 5.244 4.320 -0.015 0.000 0.329 108 A C -0.371 177.199 177.584 -0.022 0.000 1.146 108 A CA -0.489 51.519 52.037 -0.048 0.000 0.800 108 A CB 1.471 20.448 19.000 -0.037 0.000 1.220 108 A HN 0.797 8.947 8.150 -0.000 0.000 0.472 109 A N 1.307 124.111 122.820 -0.027 0.000 2.414 109 A HA 0.704 5.015 4.320 -0.015 0.000 0.306 109 A C -1.443 176.147 177.584 0.011 0.000 1.054 109 A CA -0.426 51.614 52.037 0.005 0.000 0.724 109 A CB 1.318 20.294 19.000 -0.040 0.000 1.267 109 A HN 1.586 9.736 8.150 -0.000 0.000 0.418 110 L N 2.786 124.053 121.223 0.073 0.000 2.349 110 L HA 0.685 5.016 4.340 -0.015 0.000 0.278 110 L C -1.324 175.649 176.870 0.171 0.000 0.996 110 L CA -0.260 54.634 54.840 0.090 0.000 0.825 110 L CB 1.061 43.172 42.059 0.087 0.000 1.243 110 L HN 0.627 8.857 8.230 -0.000 0.000 0.412 111 L N 4.217 125.557 121.223 0.194 0.000 2.317 111 L HA 0.712 5.043 4.340 -0.015 0.000 0.281 111 L C -0.039 177.165 176.870 0.557 0.000 1.024 111 L CA -0.376 54.690 54.840 0.376 0.000 0.810 111 L CB 1.768 44.008 42.059 0.300 0.000 1.240 111 L HN 0.635 8.865 8.230 -0.000 0.000 0.427 112 S N 1.749 117.759 115.700 0.517 0.000 2.632 112 S HA 0.460 4.921 4.470 -0.015 0.000 0.289 112 S C -2.097 172.483 174.600 -0.033 0.000 1.115 112 S CA -0.992 57.374 58.200 0.277 0.000 0.889 112 S CB 2.359 65.652 63.200 0.155 0.000 1.116 112 S HN 0.353 8.663 8.310 -0.000 0.000 0.486 113 P HA -0.025 4.395 4.420 -0.000 0.000 0.217 113 P C 0.097 177.281 177.300 -0.193 0.000 1.150 113 P CA 1.330 64.001 63.100 -0.714 0.000 0.832 113 P CB 0.056 31.414 31.700 -0.571 0.000 0.787 114 Y N -1.330 118.926 120.300 -0.074 0.000 2.584 114 Y HA 0.299 4.840 4.550 -0.016 0.000 0.254 114 Y C 0.751 176.716 175.900 0.107 0.000 1.177 114 Y CA -0.154 57.917 58.100 -0.048 0.000 1.216 114 Y CB 0.246 38.572 38.460 -0.223 0.000 1.172 114 Y HN -0.087 8.193 8.280 -0.000 0.000 0.529 115 S N -0.560 115.354 115.700 0.357 0.000 2.547 115 S HA 0.711 5.172 4.470 -0.015 0.000 0.270 115 S C -1.380 173.408 174.600 0.313 0.000 1.150 115 S CA -0.727 57.636 58.200 0.272 0.000 0.850 115 S CB 1.550 64.822 63.200 0.121 0.000 1.118 115 S HN 0.209 8.519 8.310 -0.000 0.000 0.461 116 Y N -1.166 119.186 120.300 0.086 0.000 2.597 116 Y HA 0.882 5.428 4.550 -0.007 0.000 0.340 116 Y C -0.945 174.974 175.900 0.032 0.000 1.097 116 Y CA -0.990 57.142 58.100 0.054 0.000 1.037 116 Y CB 1.149 39.614 38.460 0.009 0.000 1.305 116 Y HN 0.714 8.994 8.280 -0.000 0.000 0.463 117 S N 0.805 116.636 115.700 0.219 0.000 2.568 117 S HA 0.777 5.238 4.470 -0.015 0.000 0.293 117 S C -1.113 173.597 174.600 0.182 0.000 1.089 117 S CA -0.793 57.482 58.200 0.124 0.000 0.945 117 S CB 1.991 65.232 63.200 0.069 0.000 1.077 117 S HN 0.854 9.164 8.310 -0.000 0.000 0.485 118 T N 0.777 115.410 114.554 0.132 0.000 2.916 118 T HA 0.712 5.053 4.350 -0.015 0.000 0.305 118 T C -1.134 173.597 174.700 0.051 0.000 1.119 118 T CA -0.259 61.901 62.100 0.099 0.000 1.008 118 T CB 1.912 70.859 68.868 0.133 0.000 1.129 118 T HN 0.580 8.820 8.240 -0.000 0.000 0.480 119 T N 1.394 115.960 114.554 0.021 0.000 2.883 119 T HA 0.800 5.141 4.350 -0.015 0.000 0.296 119 T C -1.478 173.203 174.700 -0.031 0.000 1.117 119 T CA -0.284 61.816 62.100 0.000 0.000 1.006 119 T CB 1.379 70.247 68.868 0.000 0.000 1.191 119 T HN 0.946 9.186 8.240 -0.000 0.000 0.508 120 A N 1.866 124.663 122.820 -0.040 0.000 2.331 120 A HA 0.750 5.061 4.320 -0.015 0.000 0.320 120 A C -1.049 176.502 177.584 -0.055 0.000 1.138 120 A CA -0.526 51.469 52.037 -0.069 0.000 0.790 120 A CB 1.177 20.129 19.000 -0.080 0.000 1.206 120 A HN 0.694 8.844 8.150 -0.000 0.000 0.470 121 V N 3.178 123.052 119.914 -0.067 0.000 2.326 121 V HA 0.428 4.539 4.120 -0.015 0.000 0.281 121 V C -0.578 175.454 176.094 -0.104 0.000 1.015 121 V CA -0.466 61.792 62.300 -0.069 0.000 0.823 121 V CB 1.108 32.897 31.823 -0.056 0.000 1.009 121 V HN 0.607 8.797 8.190 -0.000 0.000 0.436 122 V N 4.630 124.464 119.914 -0.133 0.000 2.376 122 V HA 0.726 4.837 4.120 -0.015 0.000 0.287 122 V C 0.205 176.184 176.094 -0.192 0.000 1.015 122 V CA -0.224 61.927 62.300 -0.248 0.000 0.834 122 V CB 1.731 33.374 31.823 -0.299 0.000 1.001 122 V HN 1.003 9.193 8.190 -0.000 0.000 0.428 123 T N 1.111 115.552 114.554 -0.188 0.000 2.883 123 T HA 0.615 4.956 4.350 -0.015 0.000 0.296 123 T C -0.613 174.023 174.700 -0.107 0.000 1.117 123 T CA -0.884 61.146 62.100 -0.117 0.000 1.006 123 T CB 2.453 71.274 68.868 -0.078 0.000 1.191 123 T HN 0.343 8.583 8.240 -0.000 0.000 0.508 124 N N 0.000 118.659 118.700 -0.068 0.000 1.763 124 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 124 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 124 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 124 N HN 0.000 8.380 8.380 -0.000 0.000 0.667