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 2f7i_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.015 174.990 0.042 0.000 1.270 10 C CA 0.000 59.043 59.018 0.042 0.000 1.963 10 C CB 0.000 27.764 27.740 0.040 0.000 2.134 11 P HA 0.131 nan 4.420 nan 0.000 0.231 11 P C -0.241 177.085 177.300 0.044 0.000 1.168 11 P CA 0.728 63.899 63.100 0.117 0.000 0.779 11 P CB 0.455 32.306 31.700 0.252 0.000 0.844 12 L N -0.078 121.063 121.223 -0.138 0.000 2.441 12 L HA 0.569 4.909 4.340 -0.000 0.000 0.270 12 L C -1.029 175.765 176.870 -0.126 0.000 0.973 12 L CA -0.637 54.087 54.840 -0.193 0.000 0.842 12 L CB 1.914 43.648 42.059 -0.541 0.000 1.239 12 L HN -0.219 nan 8.230 nan 0.000 0.406 13 M N 4.973 124.517 119.600 -0.092 0.000 2.591 13 M HA 0.682 5.162 4.480 -0.000 0.000 0.306 13 M C -1.855 174.353 176.300 -0.154 0.000 1.190 13 M CA -0.657 54.547 55.300 -0.159 0.000 0.889 13 M CB 2.360 34.863 32.600 -0.162 0.000 1.728 13 M HN 0.354 nan 8.290 nan 0.000 0.458 14 V N 3.512 123.305 119.914 -0.202 0.000 2.656 14 V HA 0.562 4.681 4.120 -0.000 0.000 0.307 14 V C -0.778 175.207 176.094 -0.180 0.000 1.051 14 V CA -0.828 61.377 62.300 -0.158 0.000 0.893 14 V CB 2.164 33.907 31.823 -0.135 0.000 0.999 14 V HN 0.849 nan 8.190 nan 0.000 0.426 15 K N 3.091 123.409 120.400 -0.137 0.000 2.397 15 K HA 0.824 5.144 4.320 -0.000 0.000 0.253 15 K C -1.852 174.681 176.600 -0.112 0.000 0.932 15 K CA -0.477 55.735 56.287 -0.125 0.000 0.795 15 K CB 2.209 34.652 32.500 -0.095 0.000 1.159 15 K HN 0.488 nan 8.250 nan 0.000 0.424 16 V N 5.462 125.298 119.914 -0.129 0.000 2.531 16 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 16 V C -0.621 175.386 176.094 -0.144 0.000 1.034 16 V CA -0.887 61.320 62.300 -0.155 0.000 0.865 16 V CB 1.481 33.161 31.823 -0.238 0.000 0.995 16 V HN 0.693 nan 8.190 nan 0.000 0.424 17 L N 2.950 124.111 121.223 -0.104 0.000 2.333 17 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 17 L C -0.760 176.085 176.870 -0.042 0.000 1.010 17 L CA -0.601 54.203 54.840 -0.060 0.000 0.818 17 L CB 2.260 44.313 42.059 -0.011 0.000 1.306 17 L HN 0.568 nan 8.230 nan 0.000 0.430 18 D N 0.916 121.323 120.400 0.013 0.000 2.349 18 D HA 0.368 5.008 4.640 -0.000 0.000 0.232 18 D C 0.308 176.717 176.300 0.182 0.000 1.071 18 D CA -0.355 53.717 54.000 0.118 0.000 0.832 18 D CB 2.258 43.144 40.800 0.144 0.000 1.086 18 D HN 0.604 nan 8.370 nan 0.000 0.504 19 A N 3.292 126.256 122.820 0.240 0.000 2.208 19 A HA 0.049 4.369 4.320 -0.000 0.000 0.209 19 A C 1.815 179.513 177.584 0.189 0.000 1.161 19 A CA 0.409 52.558 52.037 0.187 0.000 0.782 19 A CB 0.187 19.291 19.000 0.173 0.000 0.816 19 A HN 0.476 nan 8.150 nan 0.000 0.477 20 V N -0.535 119.541 119.914 0.271 0.000 2.500 20 V HA -0.066 4.054 4.120 -0.000 0.000 0.243 20 V C 2.370 178.569 176.094 0.175 0.000 1.039 20 V CA 1.633 64.065 62.300 0.221 0.000 1.053 20 V CB -0.492 31.506 31.823 0.293 0.000 0.695 20 V HN 0.518 nan 8.190 nan 0.000 0.463 21 R N 0.006 120.622 120.500 0.194 0.000 2.265 21 R HA 0.279 4.619 4.340 -0.000 0.000 0.194 21 R C 1.370 177.730 176.300 0.100 0.000 0.931 21 R CA 0.645 56.827 56.100 0.137 0.000 1.032 21 R CB 0.280 30.666 30.300 0.142 0.000 0.980 21 R HN 0.521 nan 8.270 nan 0.000 0.497 22 G N 2.116 110.977 108.800 0.102 0.000 2.298 22 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 22 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 22 G C -0.189 174.747 174.900 0.059 0.000 1.075 22 G CA 0.512 45.655 45.100 0.073 0.000 0.960 22 G HN 0.443 nan 8.290 nan 0.000 0.502 23 S N -1.296 114.442 115.700 0.063 0.000 2.638 23 S HA 0.892 5.362 4.470 -0.000 0.000 0.274 23 S C -2.921 171.696 174.600 0.029 0.000 1.157 23 S CA -1.164 57.064 58.200 0.046 0.000 0.826 23 S CB 3.140 66.374 63.200 0.057 0.000 1.139 23 S HN 0.273 nan 8.310 nan 0.000 0.474 24 P HA 0.302 nan 4.420 nan 0.000 0.269 24 P C -0.794 176.489 177.300 -0.028 0.000 1.215 24 P CA -0.058 63.031 63.100 -0.018 0.000 0.780 24 P CB 0.242 31.933 31.700 -0.015 0.000 0.898 25 A N 4.181 126.929 122.820 -0.119 0.000 2.316 25 A HA 0.445 4.764 4.320 -0.000 0.000 0.311 25 A C 0.350 177.841 177.584 -0.155 0.000 1.339 25 A CA -0.618 51.275 52.037 -0.241 0.000 0.960 25 A CB -0.731 17.859 19.000 -0.685 0.000 1.152 25 A HN 0.445 nan 8.150 nan 0.000 0.547 26 I N 1.646 122.229 120.570 0.022 0.000 2.428 26 I HA 0.216 4.386 4.170 -0.000 0.000 0.296 26 I C 0.610 176.759 176.117 0.054 0.000 0.985 26 I CA -0.453 60.860 61.300 0.022 0.000 1.260 26 I CB 1.044 39.067 38.000 0.038 0.000 1.389 26 I HN 0.868 nan 8.210 nan 0.000 0.484 27 N N 1.996 120.700 118.700 0.007 0.000 2.747 27 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 27 N C -0.848 174.675 175.510 0.023 0.000 1.107 27 N CA 0.174 53.232 53.050 0.012 0.000 0.707 27 N CB -0.683 37.820 38.487 0.026 0.000 1.054 27 N HN 0.259 nan 8.380 nan 0.000 0.555 28 V N 0.632 120.523 119.914 -0.039 0.000 2.455 28 V HA 0.539 4.659 4.120 -0.000 0.000 0.273 28 V C 1.002 177.053 176.094 -0.071 0.000 1.045 28 V CA -0.246 62.008 62.300 -0.077 0.000 0.976 28 V CB 1.144 32.819 31.823 -0.246 0.000 0.993 28 V HN 0.345 nan 8.190 nan 0.000 0.475 29 A N 5.564 128.367 122.820 -0.029 0.000 2.440 29 A HA 0.607 4.927 4.320 -0.000 0.000 0.251 29 A C -0.326 177.226 177.584 -0.054 0.000 1.089 29 A CA -0.165 51.846 52.037 -0.043 0.000 0.779 29 A CB 0.428 19.456 19.000 0.046 0.000 1.022 29 A HN 0.736 nan 8.150 nan 0.000 0.492 30 V N 3.790 123.608 119.914 -0.160 0.000 2.623 30 V HA 0.360 4.480 4.120 -0.000 0.000 0.304 30 V C -1.060 174.859 176.094 -0.292 0.000 1.054 30 V CA -0.535 61.686 62.300 -0.131 0.000 0.882 30 V CB 1.627 33.370 31.823 -0.133 0.000 1.002 30 V HN 0.995 nan 8.190 nan 0.000 0.424 31 H N 2.149 121.147 119.070 -0.119 0.000 2.489 31 H HA 0.742 5.298 4.556 -0.000 0.000 0.343 31 H C -0.570 174.560 175.328 -0.330 0.000 1.086 31 H CA -0.547 55.350 56.048 -0.252 0.000 1.198 31 H CB 2.038 31.668 29.762 -0.220 0.000 1.490 31 H HN 0.449 nan 8.280 nan 0.000 0.504 32 V N 4.445 124.162 119.914 -0.329 0.000 2.513 32 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 32 V C -0.664 175.206 176.094 -0.373 0.000 1.035 32 V CA -0.683 61.518 62.300 -0.165 0.000 0.889 32 V CB 0.743 32.630 31.823 0.106 0.000 0.988 32 V HN 0.543 nan 8.190 nan 0.000 0.440 33 F N 2.629 122.655 119.950 0.126 0.000 2.593 33 F HA 0.755 5.282 4.527 -0.000 0.000 0.320 33 F C 0.134 176.032 175.800 0.164 0.000 1.060 33 F CA -0.842 57.261 58.000 0.171 0.000 0.940 33 F CB 1.990 41.028 39.000 0.062 0.000 1.268 33 F HN 0.312 nan 8.300 nan 0.000 0.475 34 R N 1.594 122.306 120.500 0.353 0.000 2.621 34 R HA 0.363 4.703 4.340 -0.000 0.000 0.292 34 R C -1.121 175.196 176.300 0.027 0.000 0.969 34 R CA -0.892 55.151 56.100 -0.095 0.000 0.887 34 R CB 1.695 31.754 30.300 -0.402 0.000 1.180 34 R HN 0.701 nan 8.270 nan 0.000 0.450 35 K N 2.663 122.919 120.400 -0.240 0.000 2.383 35 K HA 0.229 4.548 4.320 -0.000 0.000 0.286 35 K C -0.501 175.904 176.600 -0.324 0.000 1.051 35 K CA -0.013 55.953 56.287 -0.535 0.000 0.974 35 K CB 0.986 32.999 32.500 -0.811 0.000 0.968 35 K HN 0.653 nan 8.250 nan 0.000 0.475 36 A N 3.287 125.957 122.820 -0.250 0.000 2.272 36 A HA 0.431 4.751 4.320 -0.000 0.000 0.275 36 A C 1.193 178.680 177.584 -0.162 0.000 1.096 36 A CA 0.339 52.285 52.037 -0.152 0.000 0.822 36 A CB 0.604 19.553 19.000 -0.085 0.000 1.088 36 A HN 0.916 nan 8.150 nan 0.000 0.495 37 A N 0.346 123.101 122.820 -0.110 0.000 1.958 37 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 37 A C 1.387 178.909 177.584 -0.103 0.000 1.178 37 A CA 2.291 54.270 52.037 -0.097 0.000 0.642 37 A CB -0.730 18.232 19.000 -0.064 0.000 0.816 37 A HN 0.905 nan 8.150 nan 0.000 0.453 38 D N -2.301 118.039 120.400 -0.100 0.000 2.336 38 D HA 0.078 4.718 4.640 -0.000 0.000 0.229 38 D C 0.209 176.430 176.300 -0.133 0.000 1.061 38 D CA 0.784 54.727 54.000 -0.096 0.000 0.875 38 D CB -0.291 40.467 40.800 -0.070 0.000 0.904 38 D HN 0.399 nan 8.370 nan 0.000 0.525 39 D N -1.026 119.259 120.400 -0.191 0.000 3.103 39 D HA -0.156 4.484 4.640 -0.000 0.000 0.211 39 D C -0.494 175.598 176.300 -0.346 0.000 1.100 39 D CA 1.435 55.273 54.000 -0.269 0.000 0.961 39 D CB -1.464 39.218 40.800 -0.198 0.000 1.093 39 D HN 0.509 nan 8.370 nan 0.000 0.427 40 T N -3.391 110.990 114.554 -0.289 0.000 2.944 40 T HA 0.605 4.954 4.350 -0.000 0.000 0.284 40 T C 0.055 174.571 174.700 -0.306 0.000 1.010 40 T CA -0.722 61.221 62.100 -0.262 0.000 1.025 40 T CB 0.968 69.777 68.868 -0.099 0.000 1.079 40 T HN 0.219 nan 8.240 nan 0.000 0.516 41 W N 1.156 122.412 121.300 -0.074 0.000 2.357 41 W HA 0.498 5.158 4.660 -0.000 0.000 0.317 41 W C 0.410 176.968 176.519 0.065 0.000 1.101 41 W CA -0.570 56.742 57.345 -0.055 0.000 1.380 41 W CB 0.593 29.922 29.460 -0.217 0.000 1.266 41 W HN 0.700 nan 8.180 nan 0.000 0.419 42 E N 4.822 125.233 120.200 0.352 0.000 2.283 42 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 42 E C -2.154 174.725 176.600 0.466 0.000 1.027 42 E CA -2.152 54.439 56.400 0.318 0.000 0.843 42 E CB 0.853 30.663 29.700 0.185 0.000 1.062 42 E HN -0.013 nan 8.360 nan 0.000 0.401 43 P HA -0.054 nan 4.420 nan 0.000 0.262 43 P C -0.791 176.613 177.300 0.172 0.000 1.182 43 P CA 0.526 63.748 63.100 0.203 0.000 0.761 43 P CB 0.338 32.120 31.700 0.137 0.000 0.795 44 F N 3.443 123.349 119.950 -0.074 0.000 2.549 44 F HA 0.583 5.110 4.527 -0.000 0.000 0.275 44 F C 0.088 175.862 175.800 -0.044 0.000 0.990 44 F CA 0.556 58.562 58.000 0.009 0.000 1.274 44 F CB 0.432 39.507 39.000 0.125 0.000 1.064 44 F HN 0.380 nan 8.300 nan 0.000 0.715 45 A N -0.225 122.534 122.820 -0.103 0.000 2.597 45 A HA 0.646 4.965 4.320 -0.000 0.000 0.292 45 A C -1.138 176.325 177.584 -0.202 0.000 1.057 45 A CA 0.053 51.968 52.037 -0.204 0.000 0.674 45 A CB 0.600 19.476 19.000 -0.207 0.000 1.278 45 A HN 0.496 nan 8.150 nan 0.000 0.416 46 S N -0.561 115.003 115.700 -0.227 0.000 2.638 46 S HA 0.996 5.465 4.470 -0.000 0.000 0.274 46 S C -0.133 174.314 174.600 -0.254 0.000 1.157 46 S CA -0.086 57.924 58.200 -0.317 0.000 0.826 46 S CB 1.375 64.276 63.200 -0.498 0.000 1.139 46 S HN 2.636 nan 8.310 nan 0.000 0.474 47 G N 0.187 108.821 108.800 -0.277 0.000 2.428 47 G HA2 0.586 4.545 3.960 -0.000 0.000 0.304 47 G HA3 0.586 4.545 3.960 -0.000 0.000 0.304 47 G C -2.284 172.511 174.900 -0.174 0.000 1.303 47 G CA -0.881 44.106 45.100 -0.189 0.000 0.825 47 G HN 0.736 nan 8.290 nan 0.000 0.484 48 K N 0.208 120.537 120.400 -0.118 0.000 2.375 48 K HA 0.614 4.934 4.320 -0.000 0.000 0.249 48 K C -0.026 176.524 176.600 -0.082 0.000 0.942 48 K CA -0.646 55.585 56.287 -0.094 0.000 0.806 48 K CB 2.128 34.590 32.500 -0.064 0.000 1.227 48 K HN 0.800 nan 8.250 nan 0.000 0.430 49 T N -0.797 113.704 114.554 -0.088 0.000 2.926 49 T HA 0.107 4.457 4.350 -0.000 0.000 0.307 49 T C 0.762 175.433 174.700 -0.049 0.000 1.059 49 T CA -0.679 61.370 62.100 -0.085 0.000 1.122 49 T CB 0.913 69.712 68.868 -0.114 0.000 0.972 49 T HN 0.567 nan 8.240 nan 0.000 0.545 50 S N 1.725 117.406 115.700 -0.031 0.000 2.632 50 S HA 0.222 4.692 4.470 -0.000 0.000 0.267 50 S C 1.139 175.735 174.600 -0.006 0.000 1.193 50 S CA -0.838 57.359 58.200 -0.006 0.000 1.003 50 S CB 0.373 63.587 63.200 0.024 0.000 1.073 50 S HN 0.734 nan 8.310 nan 0.000 0.553 51 E N 0.784 120.985 120.200 0.002 0.000 2.265 51 E HA -0.079 4.270 4.350 -0.000 0.000 0.196 51 E C 1.937 178.540 176.600 0.004 0.000 0.996 51 E CA 1.314 57.717 56.400 0.004 0.000 0.832 51 E CB -0.473 29.231 29.700 0.006 0.000 0.756 51 E HN 0.766 nan 8.360 nan 0.000 0.491 52 S N -1.079 114.625 115.700 0.007 0.000 2.575 52 S HA 0.247 4.717 4.470 -0.000 0.000 0.215 52 S C 1.515 176.109 174.600 -0.011 0.000 0.966 52 S CA 0.473 58.677 58.200 0.007 0.000 0.911 52 S CB 0.374 63.590 63.200 0.027 0.000 0.780 52 S HN 0.256 nan 8.310 nan 0.000 0.514 53 G N 0.637 109.419 108.800 -0.031 0.000 2.148 53 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 53 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 53 G C -0.282 174.563 174.900 -0.092 0.000 0.981 53 G CA 0.270 45.327 45.100 -0.071 0.000 0.670 53 G HN 0.622 nan 8.290 nan 0.000 0.528 54 E N -0.929 119.227 120.200 -0.073 0.000 2.212 54 E HA 0.702 5.052 4.350 -0.000 0.000 0.270 54 E C -0.806 175.684 176.600 -0.184 0.000 0.956 54 E CA -1.051 55.256 56.400 -0.155 0.000 0.825 54 E CB 2.164 31.800 29.700 -0.106 0.000 1.167 54 E HN 0.219 nan 8.360 nan 0.000 0.400 55 L N 2.571 123.596 121.223 -0.331 0.000 2.406 55 L HA 0.368 4.708 4.340 -0.000 0.000 0.270 55 L C -1.609 175.040 176.870 -0.368 0.000 0.982 55 L CA -0.224 54.471 54.840 -0.242 0.000 0.843 55 L CB 0.740 42.694 42.059 -0.176 0.000 1.225 55 L HN 0.561 nan 8.230 nan 0.000 0.412 56 H N 2.617 121.648 119.070 -0.065 0.000 2.693 56 H HA 0.784 5.340 4.556 -0.000 0.000 0.348 56 H C 0.823 176.109 175.328 -0.070 0.000 1.222 56 H CA -0.260 55.750 56.048 -0.063 0.000 1.270 56 H CB 1.710 31.442 29.762 -0.050 0.000 1.798 56 H HN 0.747 nan 8.280 nan 0.000 0.592 57 G N 0.060 108.902 108.800 0.070 0.000 2.147 57 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.244 57 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.244 57 G C 0.758 175.627 174.900 -0.052 0.000 1.005 57 G CA 0.539 45.640 45.100 0.002 0.000 0.713 57 G HN 0.511 nan 8.290 nan 0.000 0.515 58 L N -1.015 120.163 121.223 -0.075 0.000 2.109 58 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 58 L C 1.631 178.416 176.870 -0.142 0.000 1.086 58 L CA 1.919 56.692 54.840 -0.111 0.000 0.760 58 L CB 0.056 42.052 42.059 -0.105 0.000 0.910 58 L HN 0.461 nan 8.230 nan 0.000 0.437 59 T N -2.115 112.371 114.554 -0.113 0.000 2.739 59 T HA 0.373 4.722 4.350 -0.000 0.000 0.303 59 T C -0.801 173.885 174.700 -0.023 0.000 1.389 59 T CA -0.382 61.662 62.100 -0.093 0.000 1.001 59 T CB 1.581 70.454 68.868 0.007 0.000 1.436 59 T HN 0.139 nan 8.240 nan 0.000 0.500 60 T N -0.629 113.949 114.554 0.040 0.000 2.952 60 T HA 0.457 4.807 4.350 -0.000 0.000 0.286 60 T C 1.340 176.138 174.700 0.163 0.000 1.024 60 T CA -0.176 61.968 62.100 0.073 0.000 1.029 60 T CB 1.505 70.406 68.868 0.054 0.000 1.094 60 T HN 0.803 nan 8.240 nan 0.000 0.515 61 E N 0.657 120.948 120.200 0.151 0.000 2.153 61 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 61 E C 1.484 178.198 176.600 0.190 0.000 0.988 61 E CA 1.158 57.678 56.400 0.200 0.000 0.811 61 E CB -0.237 29.549 29.700 0.145 0.000 0.746 61 E HN 0.799 nan 8.360 nan 0.000 0.466 62 E N 0.725 121.010 120.200 0.141 0.000 2.051 62 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 62 E C 2.059 178.758 176.600 0.165 0.000 0.991 62 E CA 1.139 57.613 56.400 0.123 0.000 0.799 62 E CB 0.054 29.805 29.700 0.085 0.000 0.748 62 E HN 0.363 nan 8.360 nan 0.000 0.449 63 E N -0.053 120.270 120.200 0.204 0.000 2.299 63 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 63 E C 0.453 177.355 176.600 0.502 0.000 0.998 63 E CA 0.118 56.681 56.400 0.271 0.000 0.851 63 E CB 0.008 29.808 29.700 0.168 0.000 0.795 63 E HN 0.088 nan 8.360 nan 0.000 0.492 64 F N 3.253 123.373 119.950 0.284 0.000 2.626 64 F HA 0.087 4.613 4.527 -0.000 0.000 0.353 64 F C 0.424 176.316 175.800 0.153 0.000 1.230 64 F CA -1.341 56.808 58.000 0.248 0.000 1.298 64 F CB -0.601 38.485 39.000 0.143 0.000 1.670 64 F HN -0.335 nan 8.300 nan 0.000 0.633 65 V N 0.280 120.278 119.914 0.140 0.000 3.489 65 V HA 0.310 4.430 4.120 -0.000 0.000 0.297 65 V C 0.795 176.835 176.094 -0.090 0.000 1.071 65 V CA -1.023 61.288 62.300 0.018 0.000 1.074 65 V CB 0.502 32.371 31.823 0.077 0.000 1.188 65 V HN 0.403 nan 8.190 nan 0.000 0.458 66 E N 0.541 120.701 120.200 -0.067 0.000 2.437 66 E HA 0.446 4.796 4.350 -0.000 0.000 0.263 66 E C 0.084 176.654 176.600 -0.050 0.000 1.030 66 E CA 1.268 57.628 56.400 -0.066 0.000 0.934 66 E CB 0.615 30.289 29.700 -0.043 0.000 0.943 66 E HN 1.285 nan 8.360 nan 0.000 0.444 67 G N 2.582 111.351 108.800 -0.051 0.000 2.324 67 G HA2 0.206 4.166 3.960 -0.000 0.000 0.293 67 G HA3 0.206 4.166 3.960 -0.000 0.000 0.293 67 G C -1.250 173.516 174.900 -0.223 0.000 1.297 67 G CA -0.798 44.178 45.100 -0.207 0.000 0.853 67 G HN 0.465 nan 8.290 nan 0.000 0.535 68 I N 0.798 121.162 120.570 -0.343 0.000 2.336 68 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 68 I C -0.882 175.042 176.117 -0.321 0.000 0.991 68 I CA -0.611 60.556 61.300 -0.222 0.000 1.227 68 I CB 1.206 39.133 38.000 -0.122 0.000 1.366 68 I HN 0.380 nan 8.210 nan 0.000 0.466 69 Y N 5.073 125.168 120.300 -0.342 0.000 2.468 69 Y HA 0.465 5.015 4.550 -0.000 0.000 0.342 69 Y C 0.021 175.730 175.900 -0.318 0.000 1.021 69 Y CA -0.822 57.063 58.100 -0.359 0.000 1.079 69 Y CB 1.822 39.838 38.460 -0.739 0.000 1.226 69 Y HN 0.382 nan 8.280 nan 0.000 0.460 70 K N 2.311 122.645 120.400 -0.110 0.000 2.413 70 K HA 0.652 4.972 4.320 -0.000 0.000 0.257 70 K C -1.960 174.640 176.600 -0.000 0.000 0.946 70 K CA -0.561 55.574 56.287 -0.253 0.000 0.823 70 K CB 1.165 33.107 32.500 -0.931 0.000 1.109 70 K HN 0.539 nan 8.250 nan 0.000 0.427 71 V N 4.505 124.463 119.914 0.075 0.000 2.333 71 V HA 0.215 4.335 4.120 -0.000 0.000 0.274 71 V C -0.257 175.848 176.094 0.018 0.000 1.028 71 V CA -0.609 61.742 62.300 0.085 0.000 0.851 71 V CB 1.075 32.983 31.823 0.143 0.000 1.000 71 V HN 0.805 nan 8.190 nan 0.000 0.456 72 E N 5.758 125.968 120.200 0.017 0.000 2.133 72 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 72 E C -1.200 175.385 176.600 -0.025 0.000 0.930 72 E CA -0.620 55.745 56.400 -0.058 0.000 0.770 72 E CB 1.269 30.924 29.700 -0.076 0.000 1.104 72 E HN 0.656 nan 8.360 nan 0.000 0.403 73 I N 4.064 124.597 120.570 -0.061 0.000 2.339 73 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 73 I C -0.536 175.570 176.117 -0.017 0.000 0.994 73 I CA -0.828 60.435 61.300 -0.062 0.000 1.191 73 I CB 1.448 39.370 38.000 -0.130 0.000 1.343 73 I HN 0.426 nan 8.210 nan 0.000 0.458 74 D N 5.229 125.643 120.400 0.024 0.000 2.551 74 D HA 0.035 4.675 4.640 -0.000 0.000 0.223 74 D C 1.590 177.928 176.300 0.064 0.000 1.144 74 D CA 0.073 54.122 54.000 0.082 0.000 1.025 74 D CB 0.663 41.531 40.800 0.114 0.000 1.085 74 D HN 0.624 nan 8.370 nan 0.000 0.506 75 T N -1.604 112.989 114.554 0.064 0.000 2.857 75 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 75 T C 1.753 176.596 174.700 0.237 0.000 1.048 75 T CA 0.613 62.763 62.100 0.083 0.000 1.139 75 T CB 0.246 69.192 68.868 0.131 0.000 0.874 75 T HN 0.191 nan 8.240 nan 0.000 0.455 76 K N 1.132 121.672 120.400 0.233 0.000 2.026 76 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 76 K C 2.566 179.280 176.600 0.191 0.000 1.048 76 K CA 1.567 57.996 56.287 0.237 0.000 0.929 76 K CB -0.365 32.213 32.500 0.129 0.000 0.713 76 K HN 0.337 nan 8.250 nan 0.000 0.439 77 S N 0.042 115.824 115.700 0.135 0.000 2.382 77 S HA -0.179 4.290 4.470 -0.000 0.000 0.228 77 S C 1.566 176.217 174.600 0.085 0.000 1.027 77 S CA 1.285 59.544 58.200 0.099 0.000 0.991 77 S CB -0.464 62.787 63.200 0.086 0.000 0.823 77 S HN 0.430 nan 8.310 nan 0.000 0.469 78 Y N 0.779 121.038 120.300 -0.069 0.000 2.114 78 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 78 Y C 1.859 177.659 175.900 -0.167 0.000 1.143 78 Y CA 1.326 59.305 58.100 -0.203 0.000 1.135 78 Y CB -0.584 37.629 38.460 -0.413 0.000 0.980 78 Y HN 0.274 nan 8.280 nan 0.000 0.499 79 W N 0.647 121.960 121.300 0.022 0.000 2.418 79 W HA -0.067 4.593 4.660 -0.000 0.000 0.292 79 W C 2.396 178.873 176.519 -0.071 0.000 1.213 79 W CA 1.059 58.367 57.345 -0.061 0.000 1.283 79 W CB -0.097 29.416 29.460 0.089 0.000 1.119 79 W HN -0.089 nan 8.180 nan 0.000 0.542 80 K N 0.118 120.628 120.400 0.183 0.000 2.103 80 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 80 K C 2.235 178.855 176.600 0.033 0.000 1.052 80 K CA 1.224 57.571 56.287 0.101 0.000 0.945 80 K CB -0.454 32.098 32.500 0.087 0.000 0.722 80 K HN 0.065 nan 8.250 nan 0.000 0.443 81 A N 1.011 123.821 122.820 -0.016 0.000 2.070 81 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 81 A C 1.752 179.290 177.584 -0.078 0.000 1.159 81 A CA 1.182 53.188 52.037 -0.052 0.000 0.656 81 A CB -0.417 18.539 19.000 -0.074 0.000 0.800 81 A HN 0.194 nan 8.150 nan 0.000 0.453 82 L N -1.407 119.753 121.223 -0.105 0.000 2.628 82 L HA 0.246 4.586 4.340 -0.000 0.000 0.229 82 L C 1.587 178.470 176.870 0.022 0.000 1.137 82 L CA 0.398 55.199 54.840 -0.066 0.000 0.909 82 L CB -0.225 41.766 42.059 -0.114 0.000 1.137 82 L HN 0.527 nan 8.230 nan 0.000 0.470 83 G N 1.070 109.892 108.800 0.036 0.000 2.155 83 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 83 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 83 G C 0.222 175.165 174.900 0.073 0.000 0.983 83 G CA 0.079 45.208 45.100 0.049 0.000 0.676 83 G HN 0.324 nan 8.290 nan 0.000 0.528 84 I N 1.090 121.732 120.570 0.119 0.000 2.499 84 I HA 0.392 4.562 4.170 -0.000 0.000 0.296 84 I C 0.389 176.575 176.117 0.114 0.000 0.992 84 I CA -0.477 60.889 61.300 0.110 0.000 1.297 84 I CB 1.739 39.809 38.000 0.117 0.000 1.410 84 I HN 0.038 nan 8.210 nan 0.000 0.507 85 S N 7.033 122.779 115.700 0.077 0.000 2.466 85 S HA 0.351 4.820 4.470 -0.000 0.000 0.313 85 S C -2.125 172.509 174.600 0.057 0.000 1.078 85 S CA -1.046 57.199 58.200 0.075 0.000 1.115 85 S CB 0.317 63.559 63.200 0.070 0.000 1.006 85 S HN 0.421 nan 8.310 nan 0.000 0.487 86 P HA 0.351 nan 4.420 nan 0.000 0.281 86 P C 0.532 177.673 177.300 -0.266 0.000 1.281 86 P CA -0.758 62.267 63.100 -0.124 0.000 0.811 86 P CB 0.754 32.454 31.700 -0.000 0.000 1.154 87 F N 0.214 119.713 119.950 -0.751 0.000 2.147 87 F HA 0.044 4.571 4.527 -0.000 0.000 0.291 87 F C 1.038 176.523 175.800 -0.525 0.000 1.093 87 F CA 1.015 58.464 58.000 -0.919 0.000 1.263 87 F CB -0.777 37.382 39.000 -1.402 0.000 1.036 87 F HN 0.279 nan 8.300 nan 0.000 0.481 88 H N 0.400 119.399 119.070 -0.118 0.000 2.551 88 H HA 0.157 4.713 4.556 -0.000 0.000 0.358 88 H C 1.254 176.491 175.328 -0.152 0.000 1.151 88 H CA -0.083 55.892 56.048 -0.122 0.000 1.374 88 H CB 0.673 30.535 29.762 0.167 0.000 1.473 88 H HN 0.058 nan 8.280 nan 0.000 0.574 89 E N 1.332 121.437 120.200 -0.157 0.000 2.107 89 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 89 E C 0.341 176.878 176.600 -0.105 0.000 0.982 89 E CA 1.138 57.407 56.400 -0.219 0.000 0.809 89 E CB 0.171 29.615 29.700 -0.426 0.000 0.756 89 E HN 0.783 nan 8.360 nan 0.000 0.459 90 H N -3.290 115.809 119.070 0.048 0.000 2.917 90 H HA 0.647 5.203 4.556 -0.000 0.000 0.299 90 H C -1.404 173.841 175.328 -0.139 0.000 1.418 90 H CA -0.899 55.134 56.048 -0.025 0.000 1.138 90 H CB 0.964 30.707 29.762 -0.031 0.000 1.830 90 H HN -0.044 nan 8.280 nan 0.000 0.514 91 A N 1.210 123.978 122.820 -0.086 0.000 2.318 91 A HA 0.470 4.790 4.320 -0.000 0.000 0.317 91 A C -0.634 176.884 177.584 -0.110 0.000 1.159 91 A CA -0.670 51.117 52.037 -0.417 0.000 0.799 91 A CB 0.936 19.336 19.000 -1.000 0.000 1.194 91 A HN 0.613 nan 8.150 nan 0.000 0.479 92 E N 1.039 121.252 120.200 0.022 0.000 2.183 92 E HA 0.546 4.896 4.350 -0.000 0.000 0.271 92 E C -1.229 175.408 176.600 0.062 0.000 0.919 92 E CA -0.739 55.666 56.400 0.009 0.000 0.781 92 E CB 2.416 32.120 29.700 0.007 0.000 1.140 92 E HN 0.343 nan 8.360 nan 0.000 0.402 93 V N 3.422 123.377 119.914 0.069 0.000 2.407 93 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 93 V C -0.612 175.624 176.094 0.237 0.000 1.018 93 V CA -0.802 61.590 62.300 0.153 0.000 0.842 93 V CB 1.539 33.444 31.823 0.137 0.000 0.996 93 V HN 0.412 nan 8.190 nan 0.000 0.426 94 V N 6.603 126.660 119.914 0.239 0.000 2.448 94 V HA 0.740 4.860 4.120 -0.000 0.000 0.295 94 V C -0.567 175.737 176.094 0.350 0.000 1.025 94 V CA -0.536 61.895 62.300 0.220 0.000 0.859 94 V CB 1.322 33.235 31.823 0.150 0.000 0.988 94 V HN 0.825 nan 8.190 nan 0.000 0.431 95 F N 0.962 120.984 119.950 0.121 0.000 2.678 95 F HA 0.709 5.236 4.527 -0.000 0.000 0.308 95 F C -0.396 175.468 175.800 0.106 0.000 1.118 95 F CA -0.894 57.163 58.000 0.095 0.000 0.959 95 F CB 1.119 40.152 39.000 0.056 0.000 1.305 95 F HN 0.255 nan 8.300 nan 0.000 0.443 96 T N 2.335 116.989 114.554 0.167 0.000 2.869 96 T HA 0.685 5.035 4.350 -0.000 0.000 0.295 96 T C -0.137 174.647 174.700 0.140 0.000 0.987 96 T CA 0.140 62.283 62.100 0.072 0.000 1.109 96 T CB 0.963 69.877 68.868 0.076 0.000 0.932 96 T HN 0.935 nan 8.240 nan 0.000 0.518 97 A N 3.200 126.020 122.820 -0.000 0.000 2.365 97 A HA 0.693 5.012 4.320 -0.000 0.000 0.318 97 A C 0.499 178.029 177.584 -0.091 0.000 1.091 97 A CA -1.008 50.958 52.037 -0.118 0.000 0.763 97 A CB 0.306 18.944 19.000 -0.604 0.000 1.248 97 A HN 0.954 nan 8.150 nan 0.000 0.442 98 N N 0.463 119.200 118.700 0.061 0.000 2.782 98 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 98 N C 0.022 175.543 175.510 0.019 0.000 1.101 98 N CA 1.035 54.097 53.050 0.021 0.000 0.764 98 N CB -0.590 37.809 38.487 -0.146 0.000 1.122 98 N HN 0.727 nan 8.380 nan 0.000 0.561 99 D N -0.174 120.254 120.400 0.047 0.000 2.355 99 D HA 0.120 4.760 4.640 -0.000 0.000 0.218 99 D C -0.113 176.206 176.300 0.032 0.000 1.004 99 D CA 0.699 54.717 54.000 0.029 0.000 0.880 99 D CB 0.195 41.015 40.800 0.034 0.000 0.911 99 D HN 0.360 nan 8.370 nan 0.000 0.528 100 S N -0.188 115.538 115.700 0.042 0.000 2.558 100 S HA 0.581 5.051 4.470 -0.000 0.000 0.238 100 S C 0.307 174.924 174.600 0.028 0.000 1.183 100 S CA -0.233 57.986 58.200 0.031 0.000 1.185 100 S CB 0.889 64.109 63.200 0.033 0.000 1.003 100 S HN 0.420 nan 8.310 nan 0.000 0.478 101 G N 2.844 111.659 108.800 0.025 0.000 2.756 101 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.678 101 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.678 101 G C -3.404 171.517 174.900 0.035 0.000 1.349 101 G CA -1.333 43.781 45.100 0.024 0.000 0.847 101 G HN 0.222 nan 8.290 nan 0.000 0.548 102 P HA 0.395 nan 4.420 nan 0.000 0.267 102 P C -0.137 177.196 177.300 0.055 0.000 1.205 102 P CA 0.142 63.280 63.100 0.064 0.000 0.765 102 P CB 0.707 32.449 31.700 0.071 0.000 0.828 103 R N 2.536 123.087 120.500 0.085 0.000 2.888 103 R HA 0.520 4.859 4.340 -0.000 0.000 0.264 103 R C 0.176 176.439 176.300 -0.063 0.000 1.045 103 R CA -0.959 55.087 56.100 -0.091 0.000 0.962 103 R CB 1.833 31.922 30.300 -0.352 0.000 1.210 103 R HN 0.469 nan 8.270 nan 0.000 0.479 104 R N 1.201 121.576 120.500 -0.208 0.000 2.393 104 R HA 0.428 4.768 4.340 -0.000 0.000 0.310 104 R C -0.857 175.264 176.300 -0.298 0.000 0.968 104 R CA -0.550 55.498 56.100 -0.086 0.000 0.867 104 R CB 1.149 31.427 30.300 -0.036 0.000 1.124 104 R HN 0.456 nan 8.270 nan 0.000 0.450 105 Y N 0.280 120.607 120.300 0.046 0.000 2.376 105 Y HA 0.286 4.836 4.550 -0.000 0.000 0.340 105 Y C 0.215 176.069 175.900 -0.078 0.000 0.965 105 Y CA -0.616 57.469 58.100 -0.025 0.000 1.078 105 Y CB 2.506 40.963 38.460 -0.005 0.000 1.193 105 Y HN 0.401 nan 8.280 nan 0.000 0.452 106 T N 5.190 119.755 114.554 0.018 0.000 2.770 106 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 106 T C -0.545 174.120 174.700 -0.059 0.000 0.988 106 T CA -0.541 61.541 62.100 -0.031 0.000 0.957 106 T CB 0.482 69.324 68.868 -0.043 0.000 0.930 106 T HN 0.246 nan 8.240 nan 0.000 0.443 107 I N 3.299 123.821 120.570 -0.080 0.000 2.312 107 I HA 0.582 4.752 4.170 -0.000 0.000 0.290 107 I C 0.413 176.485 176.117 -0.075 0.000 1.008 107 I CA -1.018 60.225 61.300 -0.095 0.000 1.226 107 I CB 0.525 38.467 38.000 -0.097 0.000 1.371 107 I HN 0.665 nan 8.210 nan 0.000 0.468 108 A N 5.509 128.295 122.820 -0.057 0.000 2.337 108 A HA 0.950 5.270 4.320 -0.000 0.000 0.329 108 A C -0.434 177.134 177.584 -0.027 0.000 1.146 108 A CA -0.493 51.516 52.037 -0.047 0.000 0.800 108 A CB 1.533 20.512 19.000 -0.034 0.000 1.220 108 A HN 0.824 nan 8.150 nan 0.000 0.472 109 A N 1.140 123.940 122.820 -0.033 0.000 2.449 109 A HA 0.696 5.016 4.320 -0.000 0.000 0.302 109 A C -1.497 176.089 177.584 0.003 0.000 1.048 109 A CA -0.411 51.624 52.037 -0.004 0.000 0.708 109 A CB 1.343 20.316 19.000 -0.045 0.000 1.274 109 A HN 1.656 nan 8.150 nan 0.000 0.410 110 L N 2.706 123.968 121.223 0.065 0.000 2.349 110 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 110 L C -1.404 175.565 176.870 0.165 0.000 0.996 110 L CA -0.275 54.615 54.840 0.083 0.000 0.825 110 L CB 1.123 43.230 42.059 0.080 0.000 1.243 110 L HN 0.619 nan 8.230 nan 0.000 0.412 111 L N 4.320 125.658 121.223 0.192 0.000 2.329 111 L HA 0.719 5.059 4.340 -0.000 0.000 0.279 111 L C -0.162 177.052 176.870 0.574 0.000 1.014 111 L CA -0.401 54.663 54.840 0.374 0.000 0.814 111 L CB 1.832 44.058 42.059 0.278 0.000 1.257 111 L HN 0.627 nan 8.230 nan 0.000 0.424 112 S N 1.805 117.824 115.700 0.532 0.000 2.632 112 S HA 0.454 4.924 4.470 -0.000 0.000 0.289 112 S C -2.068 172.531 174.600 -0.001 0.000 1.115 112 S CA -1.025 57.353 58.200 0.296 0.000 0.889 112 S CB 2.365 65.659 63.200 0.158 0.000 1.116 112 S HN 0.362 nan 8.310 nan 0.000 0.486 113 P HA -0.077 nan 4.420 nan 0.000 0.216 113 P C 0.069 177.351 177.300 -0.030 0.000 1.150 113 P CA 1.430 64.126 63.100 -0.673 0.000 0.843 113 P CB 0.051 31.442 31.700 -0.515 0.000 0.787 114 Y N -2.036 118.234 120.300 -0.049 0.000 2.660 114 Y HA 0.474 5.024 4.550 -0.000 0.000 0.254 114 Y C 0.580 176.579 175.900 0.165 0.000 1.176 114 Y CA -0.155 57.962 58.100 0.028 0.000 1.195 114 Y CB 0.572 38.954 38.460 -0.130 0.000 1.190 114 Y HN -0.188 nan 8.280 nan 0.000 0.535 115 S N 0.005 115.917 115.700 0.353 0.000 2.537 115 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 115 S C -1.753 173.000 174.600 0.256 0.000 1.148 115 S CA -0.515 57.824 58.200 0.231 0.000 0.868 115 S CB 0.682 63.950 63.200 0.113 0.000 1.115 115 S HN 0.189 nan 8.310 nan 0.000 0.461 116 Y N 0.074 120.403 120.300 0.048 0.000 2.588 116 Y HA 0.859 5.409 4.550 -0.000 0.000 0.343 116 Y C -0.537 175.371 175.900 0.013 0.000 1.065 116 Y CA -0.976 57.146 58.100 0.037 0.000 1.038 116 Y CB 1.183 39.646 38.460 0.004 0.000 1.297 116 Y HN 0.525 nan 8.280 nan 0.000 0.467 117 S N 0.756 116.574 115.700 0.196 0.000 2.542 117 S HA 0.766 5.236 4.470 -0.000 0.000 0.293 117 S C -1.279 173.423 174.600 0.169 0.000 1.089 117 S CA -0.266 57.997 58.200 0.106 0.000 0.961 117 S CB 1.788 65.024 63.200 0.061 0.000 1.062 117 S HN 1.021 nan 8.310 nan 0.000 0.483 118 T N 1.889 116.518 114.554 0.125 0.000 2.933 118 T HA 0.671 5.021 4.350 -0.000 0.000 0.305 118 T C -1.043 173.684 174.700 0.044 0.000 1.092 118 T CA -0.269 61.888 62.100 0.093 0.000 1.008 118 T CB 1.824 70.767 68.868 0.124 0.000 1.102 118 T HN 0.660 nan 8.240 nan 0.000 0.469 119 T N 1.642 116.204 114.554 0.014 0.000 2.883 119 T HA 0.811 5.161 4.350 -0.000 0.000 0.296 119 T C -1.509 173.171 174.700 -0.033 0.000 1.117 119 T CA -0.300 61.797 62.100 -0.004 0.000 1.006 119 T CB 1.393 70.259 68.868 -0.002 0.000 1.191 119 T HN 0.960 nan 8.240 nan 0.000 0.508 120 A N 1.937 124.732 122.820 -0.042 0.000 2.355 120 A HA 0.779 5.098 4.320 -0.000 0.000 0.317 120 A C -1.155 176.401 177.584 -0.046 0.000 1.094 120 A CA -0.531 51.466 52.037 -0.067 0.000 0.764 120 A CB 1.468 20.408 19.000 -0.099 0.000 1.230 120 A HN 0.684 nan 8.150 nan 0.000 0.448 121 V N 2.913 122.796 119.914 -0.052 0.000 2.378 121 V HA 0.456 4.576 4.120 -0.000 0.000 0.288 121 V C -0.540 175.497 176.094 -0.096 0.000 1.016 121 V CA -0.445 61.820 62.300 -0.057 0.000 0.840 121 V CB 1.375 33.169 31.823 -0.048 0.000 0.994 121 V HN 0.644 nan 8.190 nan 0.000 0.431 122 V N 4.557 124.396 119.914 -0.125 0.000 2.409 122 V HA 0.692 4.812 4.120 -0.000 0.000 0.291 122 V C 0.254 176.230 176.094 -0.196 0.000 1.020 122 V CA -0.322 61.826 62.300 -0.253 0.000 0.848 122 V CB 1.964 33.641 31.823 -0.245 0.000 0.990 122 V HN 1.000 nan 8.190 nan 0.000 0.430 123 T N 1.091 115.515 114.554 -0.217 0.000 2.924 123 T HA 0.614 4.964 4.350 -0.000 0.000 0.291 123 T C -0.519 174.102 174.700 -0.131 0.000 1.045 123 T CA -0.749 61.272 62.100 -0.133 0.000 1.015 123 T CB 2.413 71.228 68.868 -0.088 0.000 1.103 123 T HN 0.471 nan 8.240 nan 0.000 0.496 124 N N 0.000 118.652 118.700 -0.079 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.017 53.050 -0.056 0.000 0.885 124 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667