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 2g4g_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 10 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 10 C C 0.000 175.020 174.990 0.050 0.000 1.270 10 C CA 0.000 59.045 59.018 0.045 0.000 1.963 10 C CB 0.000 27.792 27.740 0.087 0.000 2.134 11 P HA 0.162 4.582 4.420 -0.000 0.000 0.235 11 P C -0.101 177.220 177.300 0.036 0.000 1.177 11 P CA 0.424 63.594 63.100 0.117 0.000 0.785 11 P CB 0.437 32.291 31.700 0.256 0.000 0.885 12 L N 0.151 121.285 121.223 -0.148 0.000 2.446 12 L HA 0.552 4.893 4.340 0.001 0.000 0.268 12 L C -1.012 175.784 176.870 -0.124 0.000 0.975 12 L CA -0.669 54.051 54.840 -0.201 0.000 0.848 12 L CB 1.805 43.528 42.059 -0.561 0.000 1.225 12 L HN -0.213 8.017 8.230 -0.000 0.000 0.410 13 M N 4.931 124.480 119.600 -0.084 0.000 2.602 13 M HA 0.703 5.184 4.480 0.001 0.000 0.312 13 M C -1.776 174.433 176.300 -0.152 0.000 1.181 13 M CA -0.677 54.530 55.300 -0.155 0.000 0.910 13 M CB 2.322 34.825 32.600 -0.161 0.000 1.723 13 M HN 0.368 8.658 8.290 -0.000 0.000 0.459 14 V N 3.444 123.236 119.914 -0.204 0.000 2.588 14 V HA 0.541 4.661 4.120 0.001 0.000 0.304 14 V C -0.805 175.180 176.094 -0.181 0.000 1.042 14 V CA -0.855 61.350 62.300 -0.158 0.000 0.877 14 V CB 2.141 33.885 31.823 -0.133 0.000 0.996 14 V HN 0.845 9.035 8.190 -0.000 0.000 0.425 15 K N 3.132 123.450 120.400 -0.137 0.000 2.397 15 K HA 0.821 5.142 4.320 0.001 0.000 0.253 15 K C -1.793 174.740 176.600 -0.112 0.000 0.932 15 K CA -0.464 55.749 56.287 -0.122 0.000 0.795 15 K CB 2.151 34.596 32.500 -0.091 0.000 1.159 15 K HN 0.498 8.748 8.250 -0.000 0.000 0.424 16 V N 5.492 125.329 119.914 -0.130 0.000 2.588 16 V HA 0.489 4.610 4.120 0.001 0.000 0.304 16 V C -0.544 175.463 176.094 -0.145 0.000 1.042 16 V CA -0.910 61.296 62.300 -0.157 0.000 0.877 16 V CB 1.544 33.222 31.823 -0.241 0.000 0.996 16 V HN 0.699 8.889 8.190 -0.000 0.000 0.425 17 L N 2.872 124.029 121.223 -0.109 0.000 2.333 17 L HA 0.657 4.998 4.340 0.001 0.000 0.269 17 L C -0.628 176.205 176.870 -0.061 0.000 1.010 17 L CA -0.597 54.202 54.840 -0.067 0.000 0.818 17 L CB 2.146 44.196 42.059 -0.015 0.000 1.306 17 L HN 0.576 8.806 8.230 -0.000 0.000 0.430 18 D N 0.982 121.377 120.400 -0.008 0.000 2.392 18 D HA 0.335 4.976 4.640 0.001 0.000 0.228 18 D C 0.372 176.769 176.300 0.161 0.000 1.074 18 D CA -0.328 53.723 54.000 0.085 0.000 0.838 18 D CB 2.213 43.078 40.800 0.109 0.000 1.067 18 D HN 0.611 8.981 8.370 -0.000 0.000 0.511 19 A N 3.344 126.298 122.820 0.223 0.000 2.167 19 A HA 0.015 4.335 4.320 0.001 0.000 0.214 19 A C 1.883 179.580 177.584 0.188 0.000 1.151 19 A CA 0.500 52.646 52.037 0.182 0.000 0.735 19 A CB 0.155 19.260 19.000 0.174 0.000 0.802 19 A HN 0.485 8.635 8.150 -0.000 0.000 0.467 20 V N -0.646 119.430 119.914 0.270 0.000 2.500 20 V HA -0.080 4.040 4.120 0.001 0.000 0.243 20 V C 2.385 178.583 176.094 0.173 0.000 1.039 20 V CA 1.806 64.242 62.300 0.226 0.000 1.053 20 V CB -0.511 31.503 31.823 0.317 0.000 0.695 20 V HN 0.518 8.708 8.190 -0.000 0.000 0.463 21 R N -0.027 120.583 120.500 0.183 0.000 2.265 21 R HA 0.309 4.649 4.340 0.001 0.000 0.194 21 R C 1.306 177.662 176.300 0.094 0.000 0.931 21 R CA 0.618 56.794 56.100 0.128 0.000 1.032 21 R CB 0.308 30.685 30.300 0.129 0.000 0.980 21 R HN 0.509 8.779 8.270 -0.000 0.000 0.497 22 G N 1.906 110.764 108.800 0.095 0.000 2.351 22 G HA2 -0.274 3.687 3.960 0.001 0.000 0.297 22 G HA3 -0.274 3.687 3.960 0.001 0.000 0.297 22 G C -0.252 174.680 174.900 0.054 0.000 1.054 22 G CA 0.536 45.676 45.100 0.068 0.000 1.123 22 G HN 0.431 8.721 8.290 -0.000 0.000 0.512 23 S N -1.335 114.398 115.700 0.054 0.000 2.596 23 S HA 0.858 5.329 4.470 0.001 0.000 0.270 23 S C -3.174 171.438 174.600 0.021 0.000 1.155 23 S CA -1.403 56.820 58.200 0.039 0.000 0.827 23 S CB 2.712 65.942 63.200 0.049 0.000 1.130 23 S HN 0.132 8.442 8.310 -0.000 0.000 0.467 24 P HA 0.344 4.764 4.420 -0.000 0.000 0.267 24 P C -0.929 176.352 177.300 -0.031 0.000 1.200 24 P CA -0.021 63.066 63.100 -0.022 0.000 0.772 24 P CB 0.234 31.925 31.700 -0.015 0.000 0.855 25 A N 4.209 126.960 122.820 -0.116 0.000 2.316 25 A HA 0.424 4.745 4.320 0.001 0.000 0.311 25 A C 0.053 177.558 177.584 -0.132 0.000 1.339 25 A CA -0.442 51.466 52.037 -0.216 0.000 0.960 25 A CB -0.764 17.837 19.000 -0.664 0.000 1.152 25 A HN 0.452 8.602 8.150 -0.000 0.000 0.547 26 I N 1.577 122.176 120.570 0.049 0.000 2.488 26 I HA 0.223 4.394 4.170 0.001 0.000 0.299 26 I C 0.604 176.765 176.117 0.074 0.000 0.984 26 I CA -0.381 60.940 61.300 0.036 0.000 1.250 26 I CB 0.964 38.989 38.000 0.042 0.000 1.389 26 I HN 0.898 9.108 8.210 -0.000 0.000 0.488 27 N N 1.316 120.028 118.700 0.021 0.000 2.741 27 N HA -0.143 4.597 4.740 0.001 0.000 0.250 27 N C -0.775 174.760 175.510 0.043 0.000 1.115 27 N CA -0.107 52.959 53.050 0.026 0.000 0.724 27 N CB -1.027 37.480 38.487 0.034 0.000 1.090 27 N HN 0.216 8.596 8.380 -0.000 0.000 0.558 28 V N 0.850 120.754 119.914 -0.017 0.000 2.455 28 V HA 0.462 4.583 4.120 0.001 0.000 0.273 28 V C 0.984 177.045 176.094 -0.055 0.000 1.045 28 V CA -0.224 62.040 62.300 -0.060 0.000 0.976 28 V CB 1.052 32.734 31.823 -0.234 0.000 0.993 28 V HN 0.333 8.523 8.190 -0.000 0.000 0.475 29 A N 5.719 128.533 122.820 -0.010 0.000 2.440 29 A HA 0.611 4.931 4.320 0.001 0.000 0.251 29 A C -0.319 177.259 177.584 -0.011 0.000 1.089 29 A CA -0.181 51.850 52.037 -0.011 0.000 0.779 29 A CB 0.447 19.490 19.000 0.072 0.000 1.022 29 A HN 0.715 8.865 8.150 -0.000 0.000 0.492 30 V N 4.482 124.337 119.914 -0.099 0.000 2.577 30 V HA 0.374 4.494 4.120 0.001 0.000 0.303 30 V C -0.599 175.360 176.094 -0.225 0.000 1.042 30 V CA -0.563 61.683 62.300 -0.090 0.000 0.872 30 V CB 1.648 33.402 31.823 -0.116 0.000 0.998 30 V HN 0.962 9.152 8.190 -0.000 0.000 0.423 31 H N 2.968 121.951 119.070 -0.145 0.000 2.547 31 H HA 0.616 5.173 4.556 0.001 0.000 0.342 31 H C -1.114 173.989 175.328 -0.376 0.000 1.048 31 H CA -0.501 55.376 56.048 -0.286 0.000 1.204 31 H CB 2.537 32.140 29.762 -0.265 0.000 1.493 31 H HN 0.412 8.692 8.280 -0.000 0.000 0.511 32 V N 4.868 124.568 119.914 -0.356 0.000 2.513 32 V HA 0.360 4.481 4.120 0.001 0.000 0.299 32 V C -0.473 175.409 176.094 -0.353 0.000 1.035 32 V CA -0.564 61.633 62.300 -0.171 0.000 0.889 32 V CB 1.034 32.933 31.823 0.127 0.000 0.988 32 V HN 0.487 8.677 8.190 -0.000 0.000 0.440 33 F N 2.680 122.721 119.950 0.151 0.000 2.593 33 F HA 0.755 5.283 4.527 0.001 0.000 0.320 33 F C 0.114 176.033 175.800 0.199 0.000 1.060 33 F CA -0.864 57.256 58.000 0.200 0.000 0.940 33 F CB 1.895 40.954 39.000 0.099 0.000 1.268 33 F HN 0.343 8.643 8.300 -0.000 0.000 0.475 34 R N 2.017 122.737 120.500 0.366 0.000 2.575 34 R HA 0.363 4.704 4.340 0.001 0.000 0.293 34 R C -1.321 174.950 176.300 -0.048 0.000 0.983 34 R CA -0.814 55.220 56.100 -0.110 0.000 0.887 34 R CB 1.806 31.775 30.300 -0.551 0.000 1.184 34 R HN 0.773 9.043 8.270 -0.000 0.000 0.445 35 K N 2.662 122.870 120.400 -0.320 0.000 2.412 35 K HA 0.188 4.508 4.320 0.001 0.000 0.284 35 K C -0.296 176.096 176.600 -0.346 0.000 1.046 35 K CA 0.119 56.053 56.287 -0.588 0.000 0.999 35 K CB 0.886 32.885 32.500 -0.835 0.000 0.941 35 K HN 0.654 8.904 8.250 -0.000 0.000 0.474 36 A N 3.248 125.909 122.820 -0.266 0.000 2.257 36 A HA 0.448 4.768 4.320 0.001 0.000 0.289 36 A C 1.189 178.674 177.584 -0.164 0.000 1.095 36 A CA 0.290 52.231 52.037 -0.161 0.000 0.836 36 A CB 0.637 19.580 19.000 -0.094 0.000 1.111 36 A HN 0.907 9.057 8.150 -0.000 0.000 0.497 37 A N 0.287 123.039 122.820 -0.113 0.000 1.958 37 A HA -0.200 4.120 4.320 0.001 0.000 0.221 37 A C 1.282 178.805 177.584 -0.102 0.000 1.178 37 A CA 2.338 54.316 52.037 -0.098 0.000 0.642 37 A CB -0.825 18.136 19.000 -0.066 0.000 0.816 37 A HN 0.910 9.060 8.150 -0.000 0.000 0.453 38 D N -2.320 118.021 120.400 -0.098 0.000 2.319 38 D HA 0.178 4.819 4.640 0.001 0.000 0.230 38 D C -0.114 176.110 176.300 -0.126 0.000 1.094 38 D CA 0.564 54.509 54.000 -0.092 0.000 0.856 38 D CB -0.329 40.431 40.800 -0.067 0.000 0.915 38 D HN 0.350 8.720 8.370 -0.000 0.000 0.517 39 D N -1.007 119.284 120.400 -0.181 0.000 3.077 39 D HA -0.155 4.486 4.640 0.001 0.000 0.212 39 D C -0.365 175.739 176.300 -0.327 0.000 1.125 39 D CA 1.515 55.360 54.000 -0.258 0.000 0.970 39 D CB -1.580 39.102 40.800 -0.198 0.000 1.110 39 D HN 0.576 8.946 8.370 -0.000 0.000 0.419 40 T N -3.602 110.793 114.554 -0.264 0.000 2.927 40 T HA 0.538 4.889 4.350 0.001 0.000 0.281 40 T C 0.112 174.642 174.700 -0.284 0.000 0.998 40 T CA -0.741 61.218 62.100 -0.234 0.000 1.019 40 T CB 0.986 69.805 68.868 -0.083 0.000 1.061 40 T HN 0.189 8.429 8.240 -0.000 0.000 0.518 41 W N 1.578 122.833 121.300 -0.076 0.000 2.416 41 W HA 0.366 5.026 4.660 0.001 0.000 0.318 41 W C 0.562 177.116 176.519 0.058 0.000 1.150 41 W CA -0.655 56.653 57.345 -0.061 0.000 1.392 41 W CB 0.214 29.537 29.460 -0.229 0.000 1.311 41 W HN 0.649 8.829 8.180 -0.000 0.000 0.436 42 E N 4.766 125.163 120.200 0.329 0.000 2.283 42 E HA 0.181 4.532 4.350 0.001 0.000 0.278 42 E C -2.064 174.813 176.600 0.462 0.000 1.027 42 E CA -1.995 54.590 56.400 0.308 0.000 0.843 42 E CB 0.754 30.559 29.700 0.175 0.000 1.062 42 E HN -0.044 8.316 8.360 -0.000 0.000 0.401 43 P HA -0.071 4.349 4.420 -0.000 0.000 0.265 43 P C -0.779 176.640 177.300 0.197 0.000 1.193 43 P CA 0.439 63.680 63.100 0.236 0.000 0.765 43 P CB 0.368 32.160 31.700 0.153 0.000 0.823 44 F N 2.959 122.873 119.950 -0.059 0.000 2.531 44 F HA 0.608 5.136 4.527 0.001 0.000 0.273 44 F C -0.024 175.755 175.800 -0.035 0.000 0.960 44 F CA 0.563 58.573 58.000 0.017 0.000 1.207 44 F CB 0.374 39.453 39.000 0.132 0.000 1.012 44 F HN 0.405 8.705 8.300 -0.000 0.000 0.738 45 A N -0.243 122.477 122.820 -0.166 0.000 2.586 45 A HA 0.646 4.967 4.320 0.001 0.000 0.291 45 A C -1.153 176.288 177.584 -0.239 0.000 1.062 45 A CA 0.059 51.933 52.037 -0.272 0.000 0.666 45 A CB 0.528 19.335 19.000 -0.322 0.000 1.281 45 A HN 0.639 8.789 8.150 -0.000 0.000 0.421 46 S N -0.719 114.825 115.700 -0.260 0.000 2.588 46 S HA 0.972 5.442 4.470 0.001 0.000 0.269 46 S C -0.210 174.225 174.600 -0.275 0.000 1.157 46 S CA 0.163 58.155 58.200 -0.347 0.000 0.824 46 S CB 1.143 64.015 63.200 -0.548 0.000 1.126 46 S HN 2.721 11.031 8.310 -0.000 0.000 0.464 47 G N 0.439 109.069 108.800 -0.283 0.000 2.427 47 G HA2 0.605 4.565 3.960 0.001 0.000 0.306 47 G HA3 0.605 4.565 3.960 0.001 0.000 0.306 47 G C -2.287 172.512 174.900 -0.169 0.000 1.280 47 G CA -0.851 44.134 45.100 -0.191 0.000 0.837 47 G HN 0.762 9.052 8.290 -0.000 0.000 0.482 48 K N 0.117 120.447 120.400 -0.117 0.000 2.464 48 K HA 0.613 4.934 4.320 0.001 0.000 0.253 48 K C -0.061 176.491 176.600 -0.080 0.000 0.933 48 K CA -0.630 55.603 56.287 -0.090 0.000 0.801 48 K CB 2.242 34.705 32.500 -0.062 0.000 1.271 48 K HN 0.846 9.096 8.250 -0.000 0.000 0.430 49 T N -0.795 113.709 114.554 -0.084 0.000 2.900 49 T HA 0.164 4.514 4.350 0.001 0.000 0.307 49 T C 0.720 175.390 174.700 -0.050 0.000 1.065 49 T CA -0.620 61.429 62.100 -0.084 0.000 1.105 49 T CB 0.949 69.749 68.868 -0.112 0.000 0.979 49 T HN 0.548 8.788 8.240 -0.000 0.000 0.544 50 S N 1.392 117.071 115.700 -0.036 0.000 2.623 50 S HA 0.292 4.762 4.470 0.001 0.000 0.278 50 S C 1.056 175.650 174.600 -0.010 0.000 1.148 50 S CA -0.840 57.352 58.200 -0.013 0.000 1.028 50 S CB 0.337 63.542 63.200 0.008 0.000 1.145 50 S HN 0.786 9.096 8.310 -0.000 0.000 0.523 51 E N 0.602 120.801 120.200 -0.001 0.000 2.265 51 E HA -0.088 4.263 4.350 0.001 0.000 0.196 51 E C 1.815 178.415 176.600 0.001 0.000 0.996 51 E CA 1.134 57.535 56.400 0.002 0.000 0.832 51 E CB -0.178 29.525 29.700 0.004 0.000 0.756 51 E HN 0.725 9.085 8.360 -0.000 0.000 0.491 52 S N -1.117 114.584 115.700 0.002 0.000 2.593 52 S HA 0.154 4.624 4.470 0.001 0.000 0.217 52 S C 1.604 176.194 174.600 -0.016 0.000 0.966 52 S CA 0.289 58.491 58.200 0.003 0.000 0.914 52 S CB 0.511 63.723 63.200 0.021 0.000 0.776 52 S HN 0.328 8.638 8.310 -0.000 0.000 0.523 53 G N 0.626 109.406 108.800 -0.034 0.000 2.159 53 G HA2 -0.231 3.730 3.960 0.001 0.000 0.256 53 G HA3 -0.231 3.730 3.960 0.001 0.000 0.256 53 G C -0.289 174.556 174.900 -0.093 0.000 0.977 53 G CA 0.249 45.306 45.100 -0.071 0.000 0.652 53 G HN 0.623 8.913 8.290 -0.000 0.000 0.531 54 E N -0.740 119.414 120.200 -0.077 0.000 2.202 54 E HA 0.657 5.007 4.350 0.001 0.000 0.272 54 E C -0.787 175.706 176.600 -0.178 0.000 0.951 54 E CA -1.034 55.276 56.400 -0.149 0.000 0.813 54 E CB 2.175 31.811 29.700 -0.106 0.000 1.151 54 E HN 0.202 8.562 8.360 -0.000 0.000 0.398 55 L N 3.331 124.372 121.223 -0.303 0.000 2.372 55 L HA 0.315 4.656 4.340 0.001 0.000 0.273 55 L C -1.295 175.366 176.870 -0.348 0.000 0.989 55 L CA -0.359 54.342 54.840 -0.233 0.000 0.841 55 L CB 0.658 42.611 42.059 -0.176 0.000 1.225 55 L HN 0.543 8.773 8.230 -0.000 0.000 0.414 56 H N 3.156 122.187 119.070 -0.065 0.000 2.651 56 H HA 0.561 5.117 4.556 0.001 0.000 0.353 56 H C 0.696 175.981 175.328 -0.072 0.000 1.178 56 H CA -0.016 55.994 56.048 -0.063 0.000 1.224 56 H CB 1.986 31.718 29.762 -0.050 0.000 1.702 56 H HN 0.782 9.062 8.280 -0.000 0.000 0.550 57 G N 1.076 109.918 108.800 0.071 0.000 2.198 57 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 57 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 57 G C 1.102 175.966 174.900 -0.059 0.000 1.025 57 G CA 0.623 45.721 45.100 -0.002 0.000 0.769 57 G HN 0.545 8.835 8.290 -0.000 0.000 0.507 58 L N -1.226 119.945 121.223 -0.087 0.000 2.046 58 L HA 0.132 4.472 4.340 0.001 0.000 0.208 58 L C 1.812 178.583 176.870 -0.166 0.000 1.077 58 L CA 2.107 56.869 54.840 -0.130 0.000 0.747 58 L CB -0.106 41.876 42.059 -0.128 0.000 0.896 58 L HN 0.508 8.738 8.230 -0.000 0.000 0.432 59 T N -2.486 111.986 114.554 -0.136 0.000 2.671 59 T HA 0.421 4.771 4.350 0.001 0.000 0.300 59 T C -0.902 173.773 174.700 -0.041 0.000 1.238 59 T CA -0.167 61.856 62.100 -0.127 0.000 1.020 59 T CB 1.672 70.496 68.868 -0.072 0.000 1.503 59 T HN 0.171 8.411 8.240 -0.000 0.000 0.497 60 T N -1.153 113.420 114.554 0.032 0.000 2.930 60 T HA 0.531 4.881 4.350 0.001 0.000 0.290 60 T C 0.970 175.769 174.700 0.164 0.000 1.052 60 T CA -0.528 61.614 62.100 0.070 0.000 1.017 60 T CB 1.733 70.631 68.868 0.051 0.000 1.137 60 T HN 0.694 8.934 8.240 -0.000 0.000 0.511 61 E N 0.430 120.718 120.200 0.148 0.000 2.097 61 E HA -0.224 4.127 4.350 0.001 0.000 0.196 61 E C 1.826 178.538 176.600 0.187 0.000 1.000 61 E CA 1.844 58.355 56.400 0.185 0.000 0.804 61 E CB -0.019 29.755 29.700 0.123 0.000 0.740 61 E HN 0.805 9.165 8.360 -0.000 0.000 0.454 62 E N -0.198 120.085 120.200 0.139 0.000 2.077 62 E HA -0.219 4.131 4.350 0.001 0.000 0.193 62 E C 2.032 178.731 176.600 0.166 0.000 0.989 62 E CA 1.192 57.666 56.400 0.123 0.000 0.800 62 E CB -0.018 29.733 29.700 0.084 0.000 0.746 62 E HN 0.343 8.703 8.360 -0.000 0.000 0.452 63 E N 0.016 120.341 120.200 0.207 0.000 2.230 63 E HA -0.110 4.241 4.350 0.001 0.000 0.192 63 E C 0.303 177.212 176.600 0.514 0.000 0.987 63 E CA -0.038 56.527 56.400 0.275 0.000 0.841 63 E CB 0.117 29.915 29.700 0.163 0.000 0.783 63 E HN 0.040 8.400 8.360 -0.000 0.000 0.481 64 F N 3.851 123.984 119.950 0.305 0.000 2.661 64 F HA 0.152 4.679 4.527 0.001 0.000 0.356 64 F C 0.128 176.028 175.800 0.167 0.000 1.244 64 F CA -1.263 56.903 58.000 0.276 0.000 1.290 64 F CB -0.519 38.574 39.000 0.155 0.000 1.677 64 F HN -0.163 8.137 8.300 -0.000 0.000 0.649 65 V N 0.536 120.549 119.914 0.164 0.000 3.441 65 V HA 0.323 4.443 4.120 0.001 0.000 0.300 65 V C 0.574 176.620 176.094 -0.081 0.000 1.062 65 V CA -1.136 61.178 62.300 0.024 0.000 1.064 65 V CB 0.347 32.215 31.823 0.075 0.000 1.197 65 V HN 0.403 8.593 8.190 -0.000 0.000 0.451 66 E N 0.632 120.794 120.200 -0.064 0.000 2.452 66 E HA 0.451 4.802 4.350 0.001 0.000 0.261 66 E C 0.264 176.832 176.600 -0.054 0.000 0.987 66 E CA 1.035 57.398 56.400 -0.062 0.000 0.926 66 E CB 0.493 30.167 29.700 -0.043 0.000 0.934 66 E HN 1.130 9.490 8.360 -0.000 0.000 0.452 67 G N 1.875 110.649 108.800 -0.045 0.000 2.320 67 G HA2 0.272 4.233 3.960 0.001 0.000 0.296 67 G HA3 0.272 4.233 3.960 0.001 0.000 0.296 67 G C -1.374 173.390 174.900 -0.226 0.000 1.306 67 G CA -1.014 43.949 45.100 -0.227 0.000 0.836 67 G HN 0.390 8.680 8.290 -0.000 0.000 0.517 68 I N 0.942 121.298 120.570 -0.357 0.000 2.321 68 I HA 0.421 4.592 4.170 0.001 0.000 0.291 68 I C -0.926 175.017 176.117 -0.290 0.000 0.998 68 I CA -0.584 60.583 61.300 -0.221 0.000 1.227 68 I CB 1.155 39.066 38.000 -0.149 0.000 1.368 68 I HN 0.357 8.567 8.210 -0.000 0.000 0.466 69 Y N 4.987 125.095 120.300 -0.319 0.000 2.446 69 Y HA 0.464 5.015 4.550 0.001 0.000 0.338 69 Y C 0.064 175.782 175.900 -0.304 0.000 1.055 69 Y CA -0.825 57.074 58.100 -0.336 0.000 1.101 69 Y CB 1.795 39.838 38.460 -0.694 0.000 1.221 69 Y HN 0.398 8.678 8.280 -0.000 0.000 0.460 70 K N 1.927 122.290 120.400 -0.062 0.000 2.413 70 K HA 0.669 4.989 4.320 0.001 0.000 0.257 70 K C -2.048 174.562 176.600 0.017 0.000 0.946 70 K CA -0.560 55.594 56.287 -0.222 0.000 0.823 70 K CB 1.139 33.094 32.500 -0.907 0.000 1.109 70 K HN 0.524 8.774 8.250 -0.000 0.000 0.427 71 V N 4.830 124.803 119.914 0.099 0.000 2.333 71 V HA 0.213 4.334 4.120 0.001 0.000 0.274 71 V C -0.428 175.691 176.094 0.041 0.000 1.028 71 V CA -0.591 61.774 62.300 0.108 0.000 0.851 71 V CB 1.049 32.978 31.823 0.178 0.000 1.000 71 V HN 0.808 8.998 8.190 -0.000 0.000 0.456 72 E N 5.503 125.720 120.200 0.029 0.000 2.146 72 E HA 0.482 4.832 4.350 0.001 0.000 0.282 72 E C -0.855 175.726 176.600 -0.031 0.000 0.989 72 E CA -0.390 55.980 56.400 -0.050 0.000 0.799 72 E CB 2.201 31.828 29.700 -0.122 0.000 1.088 72 E HN 0.552 8.912 8.360 -0.000 0.000 0.397 73 I N 2.893 123.430 120.570 -0.055 0.000 2.330 73 I HA 0.092 4.263 4.170 0.001 0.000 0.289 73 I C -0.167 175.941 176.117 -0.015 0.000 1.001 73 I CA -0.668 60.595 61.300 -0.062 0.000 1.193 73 I CB 1.112 39.033 38.000 -0.132 0.000 1.345 73 I HN 0.273 8.483 8.210 -0.000 0.000 0.461 74 D N 5.245 125.660 120.400 0.025 0.000 2.608 74 D HA 0.010 4.651 4.640 0.001 0.000 0.224 74 D C 1.681 178.029 176.300 0.080 0.000 1.123 74 D CA 0.112 54.164 54.000 0.086 0.000 1.030 74 D CB 0.511 41.376 40.800 0.107 0.000 1.093 74 D HN 0.627 8.997 8.370 -0.000 0.000 0.497 75 T N -1.864 112.736 114.554 0.077 0.000 2.867 75 T HA -0.189 4.162 4.350 0.001 0.000 0.268 75 T C 1.753 176.622 174.700 0.283 0.000 1.057 75 T CA 0.709 62.876 62.100 0.111 0.000 1.136 75 T CB 0.220 69.171 68.868 0.139 0.000 0.874 75 T HN 0.193 8.433 8.240 -0.000 0.000 0.466 76 K N 0.951 121.500 120.400 0.248 0.000 2.026 76 K HA -0.069 4.252 4.320 0.001 0.000 0.208 76 K C 2.627 179.345 176.600 0.197 0.000 1.048 76 K CA 1.440 57.870 56.287 0.239 0.000 0.929 76 K CB -0.365 32.209 32.500 0.123 0.000 0.713 76 K HN 0.327 8.577 8.250 -0.000 0.000 0.439 77 S N 0.100 115.887 115.700 0.145 0.000 2.370 77 S HA -0.199 4.272 4.470 0.001 0.000 0.226 77 S C 1.595 176.254 174.600 0.098 0.000 1.033 77 S CA 1.495 59.759 58.200 0.107 0.000 1.011 77 S CB -0.487 62.768 63.200 0.093 0.000 0.852 77 S HN 0.450 8.760 8.310 -0.000 0.000 0.457 78 Y N 0.640 120.912 120.300 -0.046 0.000 2.114 78 Y HA -0.199 4.351 4.550 0.001 0.000 0.284 78 Y C 1.929 177.744 175.900 -0.141 0.000 1.143 78 Y CA 1.468 59.467 58.100 -0.169 0.000 1.135 78 Y CB -0.611 37.637 38.460 -0.353 0.000 0.980 78 Y HN 0.285 8.565 8.280 -0.000 0.000 0.499 79 W N 0.894 122.210 121.300 0.028 0.000 2.381 79 W HA -0.120 4.541 4.660 0.001 0.000 0.301 79 W C 2.435 178.902 176.519 -0.086 0.000 1.205 79 W CA 1.321 58.627 57.345 -0.064 0.000 1.285 79 W CB -0.170 29.341 29.460 0.084 0.000 1.133 79 W HN -0.094 8.086 8.180 -0.000 0.000 0.521 80 K N 0.052 120.565 120.400 0.188 0.000 2.097 80 K HA -0.104 4.216 4.320 0.001 0.000 0.206 80 K C 2.169 178.786 176.600 0.028 0.000 1.049 80 K CA 1.275 57.621 56.287 0.097 0.000 0.933 80 K CB -0.505 32.044 32.500 0.082 0.000 0.717 80 K HN 0.098 8.348 8.250 -0.000 0.000 0.442 81 A N 0.956 123.762 122.820 -0.024 0.000 2.125 81 A HA -0.079 4.242 4.320 0.001 0.000 0.219 81 A C 1.725 179.254 177.584 -0.092 0.000 1.156 81 A CA 1.091 53.091 52.037 -0.063 0.000 0.671 81 A CB -0.320 18.628 19.000 -0.088 0.000 0.794 81 A HN 0.189 8.339 8.150 -0.000 0.000 0.459 82 L N -1.370 119.786 121.223 -0.111 0.000 2.667 82 L HA 0.272 4.613 4.340 0.001 0.000 0.232 82 L C 1.387 178.266 176.870 0.015 0.000 1.138 82 L CA 0.385 55.177 54.840 -0.081 0.000 0.921 82 L CB 0.010 41.983 42.059 -0.145 0.000 1.180 82 L HN 0.507 8.737 8.230 -0.000 0.000 0.487 83 G N 1.375 110.192 108.800 0.029 0.000 2.182 83 G HA2 -0.273 3.687 3.960 0.001 0.000 0.248 83 G HA3 -0.273 3.687 3.960 0.001 0.000 0.248 83 G C -0.134 174.807 174.900 0.067 0.000 1.042 83 G CA 0.038 45.164 45.100 0.042 0.000 0.775 83 G HN 0.316 8.606 8.290 -0.000 0.000 0.501 84 I N 0.321 120.956 120.570 0.108 0.000 2.545 84 I HA 0.472 4.643 4.170 0.001 0.000 0.292 84 I C 0.087 176.264 176.117 0.100 0.000 1.040 84 I CA -0.840 60.526 61.300 0.111 0.000 1.068 84 I CB 2.366 40.469 38.000 0.172 0.000 1.251 84 I HN 0.014 8.224 8.210 -0.000 0.000 0.424 85 S N 6.841 122.569 115.700 0.047 0.000 2.434 85 S HA 0.440 4.910 4.470 0.001 0.000 0.318 85 S C -2.181 172.394 174.600 -0.041 0.000 1.062 85 S CA -0.985 57.232 58.200 0.028 0.000 1.116 85 S CB 0.329 63.548 63.200 0.033 0.000 0.977 85 S HN 0.419 8.729 8.310 -0.000 0.000 0.480 86 P HA 0.408 4.828 4.420 -0.000 0.000 0.287 86 P C 0.483 177.578 177.300 -0.341 0.000 1.296 86 P CA -0.810 62.129 63.100 -0.269 0.000 0.811 86 P CB 0.799 32.415 31.700 -0.139 0.000 1.211 87 F N 0.005 119.503 119.950 -0.755 0.000 2.179 87 F HA 0.055 4.582 4.527 0.001 0.000 0.292 87 F C 0.984 176.509 175.800 -0.459 0.000 1.089 87 F CA 0.973 58.510 58.000 -0.772 0.000 1.295 87 F CB -0.586 37.750 39.000 -1.107 0.000 1.041 87 F HN 0.270 8.570 8.300 -0.000 0.000 0.487 88 H N 0.275 119.305 119.070 -0.066 0.000 2.505 88 H HA 0.167 4.724 4.556 0.001 0.000 0.351 88 H C 1.237 176.486 175.328 -0.131 0.000 1.151 88 H CA -0.199 55.803 56.048 -0.076 0.000 1.339 88 H CB 0.759 30.636 29.762 0.192 0.000 1.483 88 H HN 0.024 8.304 8.280 -0.000 0.000 0.558 89 E N 1.351 121.474 120.200 -0.130 0.000 2.046 89 E HA -0.065 4.286 4.350 0.001 0.000 0.190 89 E C 0.329 176.855 176.600 -0.123 0.000 0.982 89 E CA 1.238 57.506 56.400 -0.221 0.000 0.800 89 E CB 0.158 29.577 29.700 -0.469 0.000 0.756 89 E HN 0.759 9.119 8.360 -0.000 0.000 0.449 90 H N -3.185 115.916 119.070 0.051 0.000 2.932 90 H HA 0.663 5.219 4.556 0.001 0.000 0.307 90 H C -1.267 173.979 175.328 -0.137 0.000 1.391 90 H CA -0.906 55.127 56.048 -0.026 0.000 1.130 90 H CB 1.026 30.768 29.762 -0.033 0.000 1.836 90 H HN -0.017 8.263 8.280 -0.000 0.000 0.522 91 A N 1.142 123.877 122.820 -0.141 0.000 2.276 91 A HA 0.422 4.742 4.320 0.001 0.000 0.316 91 A C -0.383 177.140 177.584 -0.101 0.000 1.229 91 A CA -0.606 51.141 52.037 -0.482 0.000 0.851 91 A CB 0.582 18.937 19.000 -1.074 0.000 1.165 91 A HN 0.628 8.778 8.150 -0.000 0.000 0.513 92 E N 1.198 121.425 120.200 0.046 0.000 2.171 92 E HA 0.522 4.873 4.350 0.001 0.000 0.271 92 E C -1.311 175.346 176.600 0.094 0.000 0.916 92 E CA -0.608 55.829 56.400 0.061 0.000 0.774 92 E CB 2.236 31.982 29.700 0.078 0.000 1.128 92 E HN 0.368 8.728 8.360 -0.000 0.000 0.403 93 V N 3.968 123.941 119.914 0.099 0.000 2.376 93 V HA 0.271 4.392 4.120 0.001 0.000 0.287 93 V C -0.602 175.666 176.094 0.290 0.000 1.015 93 V CA -0.769 61.643 62.300 0.188 0.000 0.834 93 V CB 1.490 33.416 31.823 0.170 0.000 1.001 93 V HN 0.399 8.589 8.190 -0.000 0.000 0.428 94 V N 6.781 126.863 119.914 0.278 0.000 2.409 94 V HA 0.724 4.844 4.120 0.001 0.000 0.291 94 V C -0.550 175.764 176.094 0.367 0.000 1.020 94 V CA -0.516 61.930 62.300 0.244 0.000 0.848 94 V CB 1.223 33.150 31.823 0.174 0.000 0.990 94 V HN 0.804 8.994 8.190 -0.000 0.000 0.430 95 F N 1.037 121.070 119.950 0.139 0.000 2.641 95 F HA 0.688 5.216 4.527 0.001 0.000 0.308 95 F C -0.317 175.553 175.800 0.116 0.000 1.105 95 F CA -0.946 57.118 58.000 0.107 0.000 0.964 95 F CB 1.019 40.060 39.000 0.068 0.000 1.294 95 F HN 0.237 8.537 8.300 -0.000 0.000 0.442 96 T N 2.396 117.055 114.554 0.176 0.000 2.884 96 T HA 0.653 5.004 4.350 0.001 0.000 0.298 96 T C -0.106 174.689 174.700 0.158 0.000 0.998 96 T CA 0.279 62.434 62.100 0.092 0.000 1.124 96 T CB 0.815 69.733 68.868 0.084 0.000 0.931 96 T HN 0.945 9.185 8.240 -0.000 0.000 0.531 97 A N 3.455 126.294 122.820 0.031 0.000 2.401 97 A HA 0.689 5.009 4.320 0.001 0.000 0.310 97 A C 0.493 178.027 177.584 -0.083 0.000 1.075 97 A CA -0.888 51.096 52.037 -0.089 0.000 0.746 97 A CB 0.678 19.332 19.000 -0.577 0.000 1.277 97 A HN 0.805 8.955 8.150 -0.000 0.000 0.425 98 N N 0.721 119.462 118.700 0.068 0.000 2.782 98 N HA -0.179 4.562 4.740 0.001 0.000 0.251 98 N C 0.282 175.802 175.510 0.018 0.000 1.101 98 N CA 1.308 54.367 53.050 0.016 0.000 0.764 98 N CB -0.925 37.466 38.487 -0.159 0.000 1.122 98 N HN 0.902 9.282 8.380 -0.000 0.000 0.561 99 D N -0.683 119.747 120.400 0.050 0.000 2.264 99 D HA -0.027 4.614 4.640 0.001 0.000 0.208 99 D C 0.523 176.843 176.300 0.033 0.000 0.966 99 D CA 0.832 54.853 54.000 0.035 0.000 0.864 99 D CB -0.202 40.626 40.800 0.047 0.000 0.933 99 D HN 0.190 8.560 8.370 -0.000 0.000 0.499 100 S N -0.163 115.564 115.700 0.044 0.000 2.581 100 S HA 0.554 5.025 4.470 0.001 0.000 0.245 100 S C 0.535 175.151 174.600 0.027 0.000 1.115 100 S CA -0.130 58.089 58.200 0.032 0.000 1.093 100 S CB 0.735 63.954 63.200 0.033 0.000 0.853 100 S HN 0.718 9.028 8.310 -0.000 0.000 0.479 101 G N 2.978 111.793 108.800 0.024 0.000 2.712 101 G HA2 -0.116 3.845 3.960 0.001 0.000 0.683 101 G HA3 -0.116 3.845 3.960 0.001 0.000 0.683 101 G C -3.391 171.529 174.900 0.034 0.000 1.320 101 G CA -1.332 43.782 45.100 0.023 0.000 0.847 101 G HN 0.139 8.429 8.290 -0.000 0.000 0.553 102 P HA 0.326 4.746 4.420 -0.000 0.000 0.267 102 P C -0.243 177.091 177.300 0.058 0.000 1.209 102 P CA 0.277 63.416 63.100 0.065 0.000 0.763 102 P CB 0.690 32.433 31.700 0.072 0.000 0.816 103 R N 2.969 123.522 120.500 0.090 0.000 2.912 103 R HA 0.515 4.856 4.340 0.001 0.000 0.262 103 R C 0.280 176.559 176.300 -0.035 0.000 1.057 103 R CA -1.098 54.954 56.100 -0.080 0.000 0.981 103 R CB 1.690 31.779 30.300 -0.352 0.000 1.201 103 R HN 0.465 8.735 8.270 -0.000 0.000 0.484 104 R N 1.057 121.454 120.500 -0.172 0.000 2.294 104 R HA 0.386 4.726 4.340 0.001 0.000 0.319 104 R C -0.893 175.266 176.300 -0.235 0.000 0.984 104 R CA -0.383 55.681 56.100 -0.061 0.000 0.861 104 R CB 0.942 31.227 30.300 -0.023 0.000 1.104 104 R HN 0.427 8.697 8.270 -0.000 0.000 0.451 105 Y N 0.572 120.906 120.300 0.057 0.000 2.352 105 Y HA 0.307 4.858 4.550 0.001 0.000 0.339 105 Y C 0.314 176.175 175.900 -0.066 0.000 0.992 105 Y CA -0.682 57.410 58.100 -0.012 0.000 1.100 105 Y CB 2.352 40.818 38.460 0.009 0.000 1.192 105 Y HN 0.401 8.681 8.280 -0.000 0.000 0.458 106 T N 5.267 119.841 114.554 0.032 0.000 2.770 106 T HA 0.468 4.818 4.350 0.001 0.000 0.283 106 T C -0.483 174.186 174.700 -0.051 0.000 0.988 106 T CA -0.525 61.562 62.100 -0.021 0.000 0.957 106 T CB 0.337 69.186 68.868 -0.033 0.000 0.930 106 T HN 0.258 8.498 8.240 -0.000 0.000 0.443 107 I N 3.503 124.029 120.570 -0.074 0.000 2.307 107 I HA 0.515 4.686 4.170 0.001 0.000 0.289 107 I C 0.523 176.596 176.117 -0.073 0.000 1.021 107 I CA -0.971 60.274 61.300 -0.091 0.000 1.224 107 I CB 0.358 38.303 38.000 -0.092 0.000 1.376 107 I HN 0.635 8.845 8.210 -0.000 0.000 0.470 108 A N 5.654 128.441 122.820 -0.056 0.000 2.312 108 A HA 0.920 5.241 4.320 0.001 0.000 0.326 108 A C -0.212 177.355 177.584 -0.028 0.000 1.172 108 A CA -0.429 51.581 52.037 -0.046 0.000 0.821 108 A CB 1.275 20.256 19.000 -0.032 0.000 1.166 108 A HN 0.815 8.965 8.150 -0.000 0.000 0.493 109 A N 1.188 123.986 122.820 -0.037 0.000 2.435 109 A HA 0.740 5.061 4.320 0.001 0.000 0.304 109 A C -1.380 176.203 177.584 -0.002 0.000 1.064 109 A CA -0.450 51.582 52.037 -0.009 0.000 0.727 109 A CB 1.392 20.359 19.000 -0.055 0.000 1.284 109 A HN 1.703 9.853 8.150 -0.000 0.000 0.415 110 L N 2.029 123.289 121.223 0.062 0.000 2.381 110 L HA 0.722 5.062 4.340 0.001 0.000 0.274 110 L C -1.573 175.391 176.870 0.158 0.000 0.988 110 L CA -0.234 54.653 54.840 0.078 0.000 0.824 110 L CB 1.315 43.422 42.059 0.081 0.000 1.263 110 L HN 0.619 8.849 8.230 -0.000 0.000 0.410 111 L N 4.435 125.762 121.223 0.173 0.000 2.322 111 L HA 0.701 5.041 4.340 0.001 0.000 0.281 111 L C -0.262 176.942 176.870 0.557 0.000 1.014 111 L CA -0.374 54.673 54.840 0.346 0.000 0.815 111 L CB 1.844 44.026 42.059 0.203 0.000 1.247 111 L HN 0.649 8.879 8.230 -0.000 0.000 0.421 112 S N 2.229 118.246 115.700 0.529 0.000 2.634 112 S HA 0.464 4.934 4.470 0.001 0.000 0.296 112 S C -2.046 172.594 174.600 0.067 0.000 1.104 112 S CA -1.052 57.353 58.200 0.341 0.000 0.920 112 S CB 2.378 65.691 63.200 0.188 0.000 1.111 112 S HN 0.362 8.672 8.310 -0.000 0.000 0.493 113 P HA -0.060 4.360 4.420 -0.000 0.000 0.216 113 P C 0.040 177.258 177.300 -0.136 0.000 1.150 113 P CA 1.371 64.064 63.100 -0.678 0.000 0.837 113 P CB 0.055 31.456 31.700 -0.498 0.000 0.786 114 Y N -1.931 118.336 120.300 -0.056 0.000 2.660 114 Y HA 0.473 5.024 4.550 0.001 0.000 0.254 114 Y C 0.587 176.579 175.900 0.153 0.000 1.176 114 Y CA -0.124 57.987 58.100 0.019 0.000 1.195 114 Y CB 0.555 38.940 38.460 -0.125 0.000 1.190 114 Y HN -0.181 8.099 8.280 -0.000 0.000 0.535 115 S N 0.142 116.046 115.700 0.340 0.000 2.543 115 S HA 0.625 5.096 4.470 0.001 0.000 0.274 115 S C -1.833 172.919 174.600 0.254 0.000 1.149 115 S CA -0.523 57.815 58.200 0.230 0.000 0.866 115 S CB 0.678 63.947 63.200 0.116 0.000 1.111 115 S HN 0.199 8.509 8.310 -0.000 0.000 0.457 116 Y N 0.110 120.438 120.300 0.047 0.000 2.597 116 Y HA 0.846 5.397 4.550 0.001 0.000 0.340 116 Y C -0.643 175.262 175.900 0.008 0.000 1.097 116 Y CA -0.899 57.220 58.100 0.032 0.000 1.037 116 Y CB 1.088 39.549 38.460 0.001 0.000 1.305 116 Y HN 0.563 8.843 8.280 -0.000 0.000 0.463 117 S N 0.851 116.673 115.700 0.203 0.000 2.566 117 S HA 0.781 5.252 4.470 0.001 0.000 0.298 117 S C -1.245 173.473 174.600 0.196 0.000 1.083 117 S CA -0.247 58.023 58.200 0.116 0.000 0.978 117 S CB 1.767 65.004 63.200 0.061 0.000 1.073 117 S HN 1.035 9.345 8.310 -0.000 0.000 0.491 118 T N 1.613 116.251 114.554 0.141 0.000 2.916 118 T HA 0.640 4.990 4.350 0.001 0.000 0.298 118 T C -1.263 173.465 174.700 0.047 0.000 1.031 118 T CA -0.309 61.853 62.100 0.102 0.000 0.993 118 T CB 1.688 70.636 68.868 0.133 0.000 1.045 118 T HN 0.633 8.873 8.240 -0.000 0.000 0.454 119 T N 2.386 116.949 114.554 0.015 0.000 2.912 119 T HA 0.745 5.096 4.350 0.001 0.000 0.299 119 T C -1.101 173.580 174.700 -0.033 0.000 1.052 119 T CA -0.375 61.723 62.100 -0.004 0.000 0.996 119 T CB 1.116 69.984 68.868 -0.001 0.000 1.070 119 T HN 0.916 9.156 8.240 -0.000 0.000 0.465 120 A N 3.668 126.461 122.820 -0.045 0.000 2.276 120 A HA 0.732 5.053 4.320 0.001 0.000 0.316 120 A C -0.570 176.987 177.584 -0.046 0.000 1.229 120 A CA -0.512 51.482 52.037 -0.072 0.000 0.851 120 A CB 0.803 19.735 19.000 -0.113 0.000 1.165 120 A HN 0.723 8.873 8.150 -0.000 0.000 0.513 121 V N 3.639 123.525 119.914 -0.048 0.000 2.370 121 V HA 0.411 4.532 4.120 0.001 0.000 0.283 121 V C -0.356 175.685 176.094 -0.088 0.000 1.023 121 V CA -0.414 61.854 62.300 -0.053 0.000 0.857 121 V CB 1.299 33.096 31.823 -0.043 0.000 0.985 121 V HN 0.610 8.800 8.190 -0.000 0.000 0.443 122 V N 4.636 124.476 119.914 -0.123 0.000 2.409 122 V HA 0.637 4.757 4.120 0.001 0.000 0.291 122 V C 0.259 176.234 176.094 -0.199 0.000 1.020 122 V CA -0.359 61.786 62.300 -0.259 0.000 0.848 122 V CB 1.902 33.563 31.823 -0.269 0.000 0.990 122 V HN 1.007 9.197 8.190 -0.000 0.000 0.430 123 T N 0.655 115.083 114.554 -0.211 0.000 2.924 123 T HA 0.531 4.882 4.350 0.001 0.000 0.291 123 T C -0.578 174.047 174.700 -0.126 0.000 1.045 123 T CA -0.840 61.183 62.100 -0.129 0.000 1.015 123 T CB 2.140 70.959 68.868 -0.082 0.000 1.103 123 T HN 0.425 8.665 8.240 -0.000 0.000 0.496 124 N N 2.882 121.536 118.700 -0.077 0.000 2.511 124 N HA 0.399 5.140 4.740 0.001 0.000 0.249 124 N C -1.961 173.530 175.510 -0.032 0.000 0.971 124 N CA -1.397 51.620 53.050 -0.054 0.000 0.938 124 N CB 0.653 39.115 38.487 -0.041 0.000 1.131 124 N HN 0.647 9.027 8.380 -0.000 0.000 0.505 125 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 125 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.702 31.700 0.003 0.000 0.726