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 3nes_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA MHVFRKAADD 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 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.018 174.990 0.046 0.000 1.270 10 C CA 0.000 59.045 59.018 0.045 0.000 1.963 10 C CB 0.000 27.755 27.740 0.025 0.000 2.134 11 P HA 0.198 nan 4.420 nan 0.000 0.240 11 P C -0.419 176.922 177.300 0.068 0.000 1.190 11 P CA 0.891 64.061 63.100 0.117 0.000 0.781 11 P CB 0.366 32.219 31.700 0.255 0.000 0.931 12 L N 0.125 121.281 121.223 -0.112 0.000 2.482 12 L HA 0.586 4.925 4.340 -0.002 0.000 0.269 12 L C -1.078 175.716 176.870 -0.126 0.000 0.967 12 L CA -0.675 54.081 54.840 -0.141 0.000 0.851 12 L CB 1.936 43.737 42.059 -0.429 0.000 1.242 12 L HN -0.225 nan 8.230 nan 0.000 0.404 13 M N 5.238 124.772 119.600 -0.110 0.000 2.518 13 M HA 0.707 5.186 4.480 -0.002 0.000 0.300 13 M C -1.919 174.273 176.300 -0.180 0.000 1.175 13 M CA -0.632 54.536 55.300 -0.220 0.000 0.890 13 M CB 2.343 34.772 32.600 -0.286 0.000 1.710 13 M HN 0.356 nan 8.290 nan 0.000 0.453 14 V N 3.581 123.366 119.914 -0.216 0.000 2.638 14 V HA 0.543 4.662 4.120 -0.002 0.000 0.306 14 V C -0.873 175.121 176.094 -0.166 0.000 1.052 14 V CA -0.860 61.347 62.300 -0.153 0.000 0.885 14 V CB 2.138 33.888 31.823 -0.121 0.000 0.999 14 V HN 0.871 nan 8.190 nan 0.000 0.424 15 K N 3.204 123.528 120.400 -0.127 0.000 2.376 15 K HA 0.813 5.131 4.320 -0.002 0.000 0.257 15 K C -1.744 174.797 176.600 -0.098 0.000 0.939 15 K CA -0.444 55.778 56.287 -0.108 0.000 0.809 15 K CB 2.064 34.514 32.500 -0.083 0.000 1.121 15 K HN 0.489 nan 8.250 nan 0.000 0.425 16 V N 5.851 125.696 119.914 -0.115 0.000 2.531 16 V HA 0.463 4.582 4.120 -0.002 0.000 0.301 16 V C -0.628 175.382 176.094 -0.140 0.000 1.034 16 V CA -0.857 61.357 62.300 -0.143 0.000 0.865 16 V CB 1.419 33.113 31.823 -0.215 0.000 0.995 16 V HN 0.704 nan 8.190 nan 0.000 0.424 17 L N 3.102 124.264 121.223 -0.102 0.000 2.333 17 L HA 0.662 5.000 4.340 -0.002 0.000 0.269 17 L C -0.610 176.229 176.870 -0.053 0.000 1.010 17 L CA -0.621 54.180 54.840 -0.064 0.000 0.818 17 L CB 2.136 44.188 42.059 -0.011 0.000 1.306 17 L HN 0.553 nan 8.230 nan 0.000 0.430 18 D N 1.075 121.472 120.400 -0.006 0.000 2.329 18 D HA 0.350 4.989 4.640 -0.002 0.000 0.232 18 D C 0.333 176.739 176.300 0.176 0.000 1.088 18 D CA -0.339 53.722 54.000 0.100 0.000 0.835 18 D CB 2.221 43.095 40.800 0.122 0.000 1.078 18 D HN 0.609 nan 8.370 nan 0.000 0.495 19 A N 3.330 126.296 122.820 0.244 0.000 2.208 19 A HA 0.058 4.377 4.320 -0.002 0.000 0.209 19 A C 1.813 179.514 177.584 0.195 0.000 1.161 19 A CA 0.361 52.511 52.037 0.188 0.000 0.782 19 A CB 0.199 19.302 19.000 0.173 0.000 0.816 19 A HN 0.479 nan 8.150 nan 0.000 0.477 20 V N -0.494 119.590 119.914 0.282 0.000 2.426 20 V HA -0.075 4.044 4.120 -0.002 0.000 0.242 20 V C 2.385 178.588 176.094 0.181 0.000 1.036 20 V CA 1.664 64.105 62.300 0.235 0.000 1.044 20 V CB -0.522 31.498 31.823 0.329 0.000 0.688 20 V HN 0.510 nan 8.190 nan 0.000 0.462 21 R N 0.167 120.784 120.500 0.195 0.000 2.254 21 R HA 0.263 4.602 4.340 -0.002 0.000 0.195 21 R C 1.374 177.733 176.300 0.098 0.000 0.957 21 R CA 0.648 56.829 56.100 0.134 0.000 1.024 21 R CB 0.116 30.496 30.300 0.134 0.000 0.952 21 R HN 0.538 nan 8.270 nan 0.000 0.484 22 G N 1.569 110.429 108.800 0.100 0.000 2.324 22 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.292 22 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.292 22 G C -0.382 174.552 174.900 0.057 0.000 1.079 22 G CA 0.428 45.571 45.100 0.072 0.000 1.026 22 G HN 0.308 nan 8.290 nan 0.000 0.506 23 S N 0.177 115.913 115.700 0.059 0.000 2.697 23 S HA 0.828 5.297 4.470 -0.002 0.000 0.289 23 S C -2.751 171.861 174.600 0.020 0.000 1.149 23 S CA -1.195 57.030 58.200 0.041 0.000 0.850 23 S CB 2.922 66.153 63.200 0.052 0.000 1.151 23 S HN 0.266 nan 8.310 nan 0.000 0.491 24 P HA 0.301 nan 4.420 nan 0.000 0.271 24 P C -1.402 175.873 177.300 -0.042 0.000 1.218 24 P CA -0.194 62.890 63.100 -0.027 0.000 0.780 24 P CB 0.299 31.988 31.700 -0.019 0.000 0.901 25 A N 4.537 127.271 122.820 -0.143 0.000 2.316 25 A HA 0.501 4.820 4.320 -0.002 0.000 0.311 25 A C 0.598 178.074 177.584 -0.179 0.000 1.339 25 A CA -0.748 51.111 52.037 -0.296 0.000 0.960 25 A CB -0.795 17.756 19.000 -0.749 0.000 1.152 25 A HN 0.615 nan 8.150 nan 0.000 0.547 26 I N -0.366 120.212 120.570 0.014 0.000 2.566 26 I HA 0.505 4.674 4.170 -0.002 0.000 0.303 26 I C 0.094 176.240 176.117 0.049 0.000 0.983 26 I CA -0.692 60.616 61.300 0.014 0.000 1.235 26 I CB 1.073 39.089 38.000 0.026 0.000 1.386 26 I HN 0.587 nan 8.210 nan 0.000 0.494 27 N N 1.955 120.658 118.700 0.005 0.000 2.747 27 N HA -0.126 4.613 4.740 -0.002 0.000 0.249 27 N C -0.742 174.775 175.510 0.012 0.000 1.107 27 N CA 0.645 53.700 53.050 0.009 0.000 0.707 27 N CB -1.312 37.190 38.487 0.024 0.000 1.054 27 N HN 0.502 nan 8.380 nan 0.000 0.555 28 V N 0.520 120.407 119.914 -0.043 0.000 2.406 28 V HA 0.574 4.693 4.120 -0.002 0.000 0.272 28 V C 1.034 177.085 176.094 -0.071 0.000 1.043 28 V CA -0.648 61.608 62.300 -0.073 0.000 0.915 28 V CB 1.386 33.078 31.823 -0.219 0.000 0.988 28 V HN 0.372 nan 8.190 nan 0.000 0.466 29 A N 7.642 130.440 122.820 -0.038 0.000 2.371 29 A HA 0.864 5.183 4.320 -0.002 0.000 0.257 29 A C -0.133 177.416 177.584 -0.059 0.000 1.089 29 A CA -0.327 51.678 52.037 -0.054 0.000 0.794 29 A CB 0.448 19.449 19.000 0.002 0.000 1.029 29 A HN 1.059 nan 8.150 nan 0.000 0.488 30 M N 1.706 121.221 119.600 -0.142 0.000 2.520 30 M HA 0.558 5.037 4.480 -0.002 0.000 0.280 30 M C -1.785 174.343 176.300 -0.285 0.000 1.232 30 M CA -0.570 54.670 55.300 -0.100 0.000 0.892 30 M CB 2.004 34.553 32.600 -0.085 0.000 1.728 30 M HN 0.666 nan 8.290 nan 0.000 0.475 31 H N 0.899 119.915 119.070 -0.090 0.000 2.600 31 H HA 0.683 5.239 4.556 -0.000 0.000 0.357 31 H C -1.309 173.855 175.328 -0.273 0.000 1.106 31 H CA -0.708 55.202 56.048 -0.229 0.000 1.193 31 H CB 2.859 32.464 29.762 -0.262 0.000 1.594 31 H HN 0.584 nan 8.280 nan 0.000 0.526 32 V N 4.396 124.150 119.914 -0.267 0.000 2.513 32 V HA 0.353 4.472 4.120 -0.002 0.000 0.299 32 V C -0.575 175.381 176.094 -0.230 0.000 1.035 32 V CA -0.553 61.710 62.300 -0.061 0.000 0.889 32 V CB 1.042 32.962 31.823 0.162 0.000 0.988 32 V HN 0.467 nan 8.190 nan 0.000 0.440 33 F N 2.647 122.717 119.950 0.201 0.000 2.577 33 F HA 0.709 5.235 4.527 -0.003 0.000 0.318 33 F C 0.119 176.062 175.800 0.239 0.000 1.065 33 F CA -0.805 57.336 58.000 0.236 0.000 0.929 33 F CB 1.966 41.032 39.000 0.110 0.000 1.237 33 F HN 0.305 nan 8.300 nan 0.000 0.468 34 R N 1.889 122.602 120.500 0.356 0.000 2.562 34 R HA 0.385 4.724 4.340 -0.002 0.000 0.298 34 R C -0.867 175.439 176.300 0.010 0.000 0.961 34 R CA -0.890 55.146 56.100 -0.108 0.000 0.881 34 R CB 1.505 31.524 30.300 -0.469 0.000 1.159 34 R HN 0.717 nan 8.270 nan 0.000 0.450 35 K N 2.784 123.027 120.400 -0.261 0.000 2.339 35 K HA 0.241 4.560 4.320 -0.002 0.000 0.286 35 K C -0.652 175.732 176.600 -0.360 0.000 1.050 35 K CA -0.114 55.833 56.287 -0.566 0.000 0.956 35 K CB 1.005 32.972 32.500 -0.888 0.000 0.990 35 K HN 0.668 nan 8.250 nan 0.000 0.475 36 A N 3.431 126.083 122.820 -0.280 0.000 2.287 36 A HA 0.422 4.741 4.320 -0.002 0.000 0.273 36 A C 1.205 178.680 177.584 -0.182 0.000 1.091 36 A CA 0.319 52.252 52.037 -0.174 0.000 0.817 36 A CB 0.648 19.586 19.000 -0.102 0.000 1.069 36 A HN 0.961 nan 8.150 nan 0.000 0.492 37 A N 0.682 123.425 122.820 -0.128 0.000 1.927 37 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 37 A C 1.367 178.884 177.584 -0.113 0.000 1.185 37 A CA 2.365 54.335 52.037 -0.111 0.000 0.639 37 A CB -0.811 18.144 19.000 -0.075 0.000 0.820 37 A HN 0.941 nan 8.150 nan 0.000 0.451 38 D N -2.157 118.179 120.400 -0.106 0.000 2.324 38 D HA 0.119 4.758 4.640 -0.002 0.000 0.235 38 D C -0.003 176.215 176.300 -0.136 0.000 1.095 38 D CA 0.707 54.647 54.000 -0.100 0.000 0.871 38 D CB -0.448 40.309 40.800 -0.072 0.000 0.906 38 D HN 0.400 nan 8.370 nan 0.000 0.522 39 D N -1.089 119.194 120.400 -0.195 0.000 3.028 39 D HA -0.164 4.475 4.640 -0.002 0.000 0.207 39 D C -0.306 175.778 176.300 -0.360 0.000 1.100 39 D CA 1.562 55.395 54.000 -0.279 0.000 0.995 39 D CB -1.526 39.146 40.800 -0.214 0.000 1.108 39 D HN 0.582 nan 8.370 nan 0.000 0.421 40 T N -3.263 111.126 114.554 -0.275 0.000 2.899 40 T HA 0.475 4.824 4.350 -0.002 0.000 0.284 40 T C 0.171 174.698 174.700 -0.290 0.000 1.004 40 T CA -0.628 61.332 62.100 -0.232 0.000 1.043 40 T CB 0.872 69.694 68.868 -0.077 0.000 1.013 40 T HN 0.210 nan 8.240 nan 0.000 0.518 41 W N 1.726 122.997 121.300 -0.049 0.000 2.416 41 W HA 0.350 5.010 4.660 -0.000 0.000 0.318 41 W C 0.442 177.029 176.519 0.114 0.000 1.150 41 W CA -0.785 56.547 57.345 -0.022 0.000 1.392 41 W CB 0.560 29.909 29.460 -0.187 0.000 1.311 41 W HN 0.516 nan 8.180 nan 0.000 0.436 42 E N 4.463 124.896 120.200 0.389 0.000 2.249 42 E HA 0.233 4.582 4.350 -0.002 0.000 0.280 42 E C -2.233 174.635 176.600 0.446 0.000 1.016 42 E CA -2.236 54.364 56.400 0.333 0.000 0.830 42 E CB 0.940 30.756 29.700 0.193 0.000 1.081 42 E HN -0.011 nan 8.360 nan 0.000 0.395 43 P HA -0.038 nan 4.420 nan 0.000 0.263 43 P C -0.293 177.087 177.300 0.135 0.000 1.195 43 P CA 0.419 63.585 63.100 0.110 0.000 0.762 43 P CB 0.159 31.902 31.700 0.070 0.000 0.799 44 F N 4.025 123.919 119.950 -0.092 0.000 2.537 44 F HA 0.578 5.102 4.527 -0.005 0.000 0.277 44 F C 0.354 176.127 175.800 -0.045 0.000 1.013 44 F CA 0.661 58.665 58.000 0.007 0.000 1.332 44 F CB 0.362 39.448 39.000 0.145 0.000 1.108 44 F HN 0.379 nan 8.300 nan 0.000 0.679 45 A N -0.515 122.193 122.820 -0.187 0.000 2.544 45 A HA 0.631 4.950 4.320 -0.002 0.000 0.291 45 A C -1.149 176.296 177.584 -0.232 0.000 1.055 45 A CA 0.012 51.891 52.037 -0.264 0.000 0.651 45 A CB 0.403 19.201 19.000 -0.336 0.000 1.296 45 A HN 0.554 nan 8.150 nan 0.000 0.431 46 S N -1.029 114.519 115.700 -0.253 0.000 2.615 46 S HA 0.982 5.451 4.470 -0.002 0.000 0.269 46 S C -0.217 174.216 174.600 -0.278 0.000 1.161 46 S CA 0.075 58.060 58.200 -0.359 0.000 0.817 46 S CB 1.163 64.007 63.200 -0.595 0.000 1.131 46 S HN 2.740 nan 8.310 nan 0.000 0.467 47 G N 0.307 108.931 108.800 -0.293 0.000 2.342 47 G HA2 0.546 4.505 3.960 -0.002 0.000 0.297 47 G HA3 0.546 4.505 3.960 -0.002 0.000 0.297 47 G C -2.331 172.467 174.900 -0.170 0.000 1.313 47 G CA -0.919 44.067 45.100 -0.191 0.000 0.830 47 G HN 0.743 nan 8.290 nan 0.000 0.506 48 K N 0.050 120.382 120.400 -0.114 0.000 2.328 48 K HA 0.659 4.978 4.320 -0.002 0.000 0.246 48 K C 0.134 176.688 176.600 -0.077 0.000 0.955 48 K CA -0.655 55.578 56.287 -0.089 0.000 0.817 48 K CB 2.021 34.484 32.500 -0.062 0.000 1.208 48 K HN 0.777 nan 8.250 nan 0.000 0.432 49 T N -1.078 113.428 114.554 -0.079 0.000 2.918 49 T HA 0.122 4.471 4.350 -0.002 0.000 0.302 49 T C 0.730 175.405 174.700 -0.042 0.000 1.045 49 T CA -0.744 61.313 62.100 -0.071 0.000 1.114 49 T CB 0.973 69.782 68.868 -0.098 0.000 0.965 49 T HN 0.583 nan 8.240 nan 0.000 0.540 50 S N 1.514 117.200 115.700 -0.023 0.000 2.640 50 S HA 0.216 4.685 4.470 -0.002 0.000 0.262 50 S C 1.078 175.672 174.600 -0.009 0.000 1.232 50 S CA -0.599 57.596 58.200 -0.008 0.000 0.988 50 S CB 0.218 63.425 63.200 0.013 0.000 1.034 50 S HN 0.794 nan 8.310 nan 0.000 0.569 51 E N 0.316 120.514 120.200 -0.003 0.000 2.333 51 E HA -0.077 4.272 4.350 -0.002 0.000 0.198 51 E C 1.611 178.210 176.600 -0.000 0.000 1.007 51 E CA 1.175 57.575 56.400 -0.001 0.000 0.845 51 E CB -0.136 29.564 29.700 -0.000 0.000 0.766 51 E HN 0.725 nan 8.360 nan 0.000 0.507 52 S N -1.623 114.078 115.700 0.002 0.000 2.577 52 S HA 0.249 4.718 4.470 -0.002 0.000 0.219 52 S C 1.429 176.023 174.600 -0.010 0.000 0.962 52 S CA 0.093 58.295 58.200 0.004 0.000 0.921 52 S CB 0.685 63.897 63.200 0.019 0.000 0.789 52 S HN 0.287 nan 8.310 nan 0.000 0.497 53 G N 0.739 109.523 108.800 -0.027 0.000 2.143 53 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.248 53 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.248 53 G C -0.353 174.505 174.900 -0.071 0.000 0.991 53 G CA 0.209 45.270 45.100 -0.064 0.000 0.689 53 G HN 0.628 nan 8.290 nan 0.000 0.522 54 E N -1.006 119.170 120.200 -0.040 0.000 2.227 54 E HA 0.714 5.063 4.350 -0.002 0.000 0.268 54 E C -0.868 175.694 176.600 -0.062 0.000 0.907 54 E CA -1.082 55.277 56.400 -0.068 0.000 0.786 54 E CB 2.370 32.078 29.700 0.013 0.000 1.191 54 E HN 0.191 nan 8.360 nan 0.000 0.411 55 L N 2.521 123.644 121.223 -0.166 0.000 2.406 55 L HA 0.426 4.765 4.340 -0.002 0.000 0.272 55 L C -1.572 175.160 176.870 -0.229 0.000 0.980 55 L CA -0.200 54.565 54.840 -0.125 0.000 0.831 55 L CB 1.051 43.037 42.059 -0.121 0.000 1.253 55 L HN 0.592 nan 8.230 nan 0.000 0.406 56 H N 2.413 121.441 119.070 -0.070 0.000 2.797 56 H HA 0.723 5.269 4.556 -0.016 0.000 0.362 56 H C 0.681 175.962 175.328 -0.079 0.000 1.183 56 H CA -0.107 55.901 56.048 -0.067 0.000 1.197 56 H CB 1.965 31.695 29.762 -0.054 0.000 1.835 56 H HN 0.767 nan 8.280 nan 0.000 0.567 57 G N 0.376 109.216 108.800 0.067 0.000 2.179 57 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.257 57 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.257 57 G C 0.789 175.647 174.900 -0.071 0.000 1.010 57 G CA 0.685 45.779 45.100 -0.009 0.000 0.736 57 G HN 0.497 nan 8.290 nan 0.000 0.513 58 L N -1.118 120.044 121.223 -0.102 0.000 2.141 58 L HA 0.209 4.548 4.340 -0.002 0.000 0.209 58 L C 1.666 178.417 176.870 -0.198 0.000 1.094 58 L CA 1.823 56.572 54.840 -0.152 0.000 0.763 58 L CB 0.007 41.979 42.059 -0.145 0.000 0.908 58 L HN 0.476 nan 8.230 nan 0.000 0.437 59 T N -2.155 112.300 114.554 -0.165 0.000 2.711 59 T HA 0.398 4.747 4.350 -0.002 0.000 0.302 59 T C -0.951 173.715 174.700 -0.057 0.000 1.373 59 T CA -0.242 61.774 62.100 -0.141 0.000 1.000 59 T CB 1.654 70.472 68.868 -0.084 0.000 1.483 59 T HN 0.125 nan 8.240 nan 0.000 0.499 60 T N -0.694 113.878 114.554 0.030 0.000 2.930 60 T HA 0.554 4.903 4.350 -0.002 0.000 0.290 60 T C 0.965 175.762 174.700 0.162 0.000 1.052 60 T CA -0.594 61.547 62.100 0.069 0.000 1.017 60 T CB 1.637 70.539 68.868 0.057 0.000 1.137 60 T HN 0.659 nan 8.240 nan 0.000 0.511 61 E N 0.621 120.912 120.200 0.151 0.000 2.086 61 E HA -0.237 4.112 4.350 -0.002 0.000 0.200 61 E C 1.902 178.617 176.600 0.193 0.000 1.012 61 E CA 2.150 58.664 56.400 0.189 0.000 0.812 61 E CB -0.064 29.713 29.700 0.128 0.000 0.743 61 E HN 0.811 nan 8.360 nan 0.000 0.453 62 E N 0.532 120.820 120.200 0.147 0.000 2.047 62 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 62 E C 2.135 178.841 176.600 0.176 0.000 0.987 62 E CA 0.877 57.355 56.400 0.131 0.000 0.799 62 E CB -0.123 29.633 29.700 0.093 0.000 0.752 62 E HN 0.268 nan 8.360 nan 0.000 0.449 63 E N 0.344 120.672 120.200 0.214 0.000 2.150 63 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 63 E C 0.245 177.135 176.600 0.483 0.000 0.985 63 E CA 0.216 56.792 56.400 0.293 0.000 0.814 63 E CB 0.065 29.906 29.700 0.235 0.000 0.752 63 E HN 0.061 nan 8.360 nan 0.000 0.466 64 F N 3.084 123.184 119.950 0.249 0.000 2.659 64 F HA 0.113 4.639 4.527 -0.001 0.000 0.360 64 F C 0.082 175.954 175.800 0.121 0.000 1.218 64 F CA -1.087 57.021 58.000 0.181 0.000 1.317 64 F CB -0.702 38.354 39.000 0.094 0.000 1.697 64 F HN -0.224 nan 8.300 nan 0.000 0.637 65 V N 0.102 120.103 119.914 0.145 0.000 3.441 65 V HA 0.320 4.439 4.120 -0.002 0.000 0.300 65 V C 0.589 176.628 176.094 -0.092 0.000 1.062 65 V CA -1.258 61.053 62.300 0.018 0.000 1.064 65 V CB 0.340 32.202 31.823 0.066 0.000 1.197 65 V HN 0.369 nan 8.190 nan 0.000 0.451 66 E N 0.708 120.859 120.200 -0.082 0.000 2.568 66 E HA 0.412 4.761 4.350 -0.002 0.000 0.262 66 E C 0.316 176.858 176.600 -0.097 0.000 0.961 66 E CA 1.172 57.520 56.400 -0.087 0.000 0.945 66 E CB 0.238 29.902 29.700 -0.061 0.000 0.924 66 E HN 1.151 nan 8.360 nan 0.000 0.467 67 G N 1.923 110.651 108.800 -0.119 0.000 2.315 67 G HA2 0.227 4.185 3.960 -0.002 0.000 0.294 67 G HA3 0.227 4.185 3.960 -0.002 0.000 0.294 67 G C -1.320 173.380 174.900 -0.332 0.000 1.300 67 G CA -1.061 43.862 45.100 -0.295 0.000 0.843 67 G HN 0.392 nan 8.290 nan 0.000 0.527 68 I N 0.970 121.283 120.570 -0.429 0.000 2.315 68 I HA 0.421 4.589 4.170 -0.002 0.000 0.291 68 I C -0.809 175.071 176.117 -0.395 0.000 1.006 68 I CA -0.532 60.594 61.300 -0.290 0.000 1.265 68 I CB 1.001 38.902 38.000 -0.165 0.000 1.387 68 I HN 0.370 nan 8.210 nan 0.000 0.475 69 Y N 5.187 125.265 120.300 -0.370 0.000 2.446 69 Y HA 0.497 5.048 4.550 0.003 0.000 0.338 69 Y C 0.034 175.809 175.900 -0.208 0.000 1.055 69 Y CA -0.768 57.134 58.100 -0.330 0.000 1.101 69 Y CB 1.881 39.917 38.460 -0.706 0.000 1.221 69 Y HN 0.398 nan 8.280 nan 0.000 0.460 70 K N 1.733 122.174 120.400 0.068 0.000 2.426 70 K HA 0.704 5.023 4.320 -0.002 0.000 0.254 70 K C -2.100 174.582 176.600 0.136 0.000 0.936 70 K CA -0.605 55.642 56.287 -0.067 0.000 0.801 70 K CB 1.387 33.470 32.500 -0.696 0.000 1.139 70 K HN 0.517 nan 8.250 nan 0.000 0.424 71 V N 3.848 123.856 119.914 0.156 0.000 2.347 71 V HA 0.258 4.376 4.120 -0.002 0.000 0.280 71 V C -0.513 175.616 176.094 0.058 0.000 1.021 71 V CA -0.661 61.721 62.300 0.136 0.000 0.847 71 V CB 1.229 33.136 31.823 0.140 0.000 0.990 71 V HN 0.822 nan 8.190 nan 0.000 0.444 72 E N 5.169 125.407 120.200 0.064 0.000 2.073 72 E HA 0.490 4.838 4.350 -0.002 0.000 0.269 72 E C -0.952 175.637 176.600 -0.019 0.000 0.917 72 E CA -0.453 55.913 56.400 -0.057 0.000 0.757 72 E CB 0.929 30.560 29.700 -0.116 0.000 1.111 72 E HN 0.647 nan 8.360 nan 0.000 0.410 73 I N 3.544 124.089 120.570 -0.042 0.000 2.331 73 I HA 0.108 4.277 4.170 -0.002 0.000 0.292 73 I C 0.079 176.198 176.117 0.002 0.000 0.998 73 I CA -0.617 60.657 61.300 -0.043 0.000 1.267 73 I CB 1.167 39.103 38.000 -0.106 0.000 1.386 73 I HN 0.483 nan 8.210 nan 0.000 0.476 74 D N 4.961 125.376 120.400 0.026 0.000 2.551 74 D HA 0.015 4.654 4.640 -0.002 0.000 0.223 74 D C 1.422 177.757 176.300 0.058 0.000 1.144 74 D CA -0.121 53.924 54.000 0.074 0.000 1.025 74 D CB 0.522 41.377 40.800 0.091 0.000 1.085 74 D HN 0.662 nan 8.370 nan 0.000 0.506 75 T N -0.267 114.326 114.554 0.065 0.000 2.985 75 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 75 T C 1.791 176.632 174.700 0.235 0.000 1.076 75 T CA 0.644 62.794 62.100 0.085 0.000 1.135 75 T CB 0.011 68.945 68.868 0.110 0.000 0.890 75 T HN 0.279 nan 8.240 nan 0.000 0.480 76 K N 1.277 121.811 120.400 0.223 0.000 2.032 76 K HA -0.103 4.216 4.320 -0.002 0.000 0.209 76 K C 2.505 179.217 176.600 0.188 0.000 1.048 76 K CA 1.636 58.060 56.287 0.228 0.000 0.927 76 K CB -0.401 32.180 32.500 0.134 0.000 0.712 76 K HN 0.313 nan 8.250 nan 0.000 0.441 77 S N -0.031 115.747 115.700 0.130 0.000 2.382 77 S HA -0.173 4.296 4.470 -0.002 0.000 0.228 77 S C 1.568 176.208 174.600 0.065 0.000 1.027 77 S CA 1.275 59.528 58.200 0.088 0.000 0.991 77 S CB -0.499 62.744 63.200 0.071 0.000 0.823 77 S HN 0.442 nan 8.310 nan 0.000 0.469 78 Y N 0.903 121.149 120.300 -0.089 0.000 2.097 78 Y HA -0.240 4.314 4.550 0.006 0.000 0.282 78 Y C 1.896 177.660 175.900 -0.225 0.000 1.152 78 Y CA 1.543 59.503 58.100 -0.233 0.000 1.136 78 Y CB -0.619 37.584 38.460 -0.428 0.000 0.975 78 Y HN 0.293 nan 8.280 nan 0.000 0.498 79 W N 0.755 122.081 121.300 0.043 0.000 2.381 79 W HA -0.146 4.514 4.660 -0.001 0.000 0.301 79 W C 2.382 178.856 176.519 -0.074 0.000 1.205 79 W CA 0.887 58.205 57.345 -0.045 0.000 1.285 79 W CB -0.174 29.331 29.460 0.075 0.000 1.133 79 W HN -0.159 nan 8.180 nan 0.000 0.521 80 K N 0.339 120.843 120.400 0.174 0.000 2.063 80 K HA -0.137 4.182 4.320 -0.002 0.000 0.208 80 K C 2.083 178.698 176.600 0.025 0.000 1.048 80 K CA 1.545 57.888 56.287 0.093 0.000 0.928 80 K CB -1.080 31.464 32.500 0.074 0.000 0.713 80 K HN 0.178 nan 8.250 nan 0.000 0.442 81 A N 0.856 123.655 122.820 -0.034 0.000 2.070 81 A HA -0.072 4.247 4.320 -0.002 0.000 0.220 81 A C 1.939 179.468 177.584 -0.092 0.000 1.159 81 A CA 0.990 52.984 52.037 -0.072 0.000 0.656 81 A CB -0.379 18.558 19.000 -0.104 0.000 0.800 81 A HN 0.207 nan 8.150 nan 0.000 0.453 82 L N -1.418 119.740 121.223 -0.107 0.000 2.611 82 L HA 0.250 4.589 4.340 -0.002 0.000 0.229 82 L C 1.589 178.478 176.870 0.031 0.000 1.137 82 L CA 0.492 55.296 54.840 -0.061 0.000 0.901 82 L CB 0.019 42.029 42.059 -0.082 0.000 1.098 82 L HN 0.545 nan 8.230 nan 0.000 0.456 83 G N 0.265 109.088 108.800 0.038 0.000 2.176 83 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.253 83 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.253 83 G C 0.247 175.193 174.900 0.076 0.000 0.979 83 G CA -0.292 44.838 45.100 0.050 0.000 0.641 83 G HN 0.168 nan 8.290 nan 0.000 0.530 84 I N 1.576 122.221 120.570 0.124 0.000 2.359 84 I HA 0.439 4.607 4.170 -0.002 0.000 0.294 84 I C 0.214 176.400 176.117 0.114 0.000 0.987 84 I CA -0.479 60.898 61.300 0.128 0.000 1.225 84 I CB 1.598 39.712 38.000 0.191 0.000 1.366 84 I HN 0.009 nan 8.210 nan 0.000 0.466 85 S N 8.285 124.021 115.700 0.060 0.000 2.409 85 S HA 0.346 4.815 4.470 -0.002 0.000 0.308 85 S C -2.090 172.476 174.600 -0.056 0.000 1.080 85 S CA -1.001 57.216 58.200 0.028 0.000 1.081 85 S CB 0.483 63.699 63.200 0.025 0.000 1.009 85 S HN 0.490 nan 8.310 nan 0.000 0.502 86 P HA 0.325 nan 4.420 nan 0.000 0.284 86 P C 0.531 177.597 177.300 -0.389 0.000 1.292 86 P CA -0.777 62.137 63.100 -0.310 0.000 0.800 86 P CB 0.788 32.396 31.700 -0.153 0.000 1.188 87 F N 0.127 119.611 119.950 -0.777 0.000 2.149 87 F HA 0.018 4.543 4.527 -0.003 0.000 0.294 87 F C 1.048 176.611 175.800 -0.394 0.000 1.095 87 F CA 1.081 58.662 58.000 -0.699 0.000 1.276 87 F CB -0.710 37.761 39.000 -0.880 0.000 1.023 87 F HN 0.281 nan 8.300 nan 0.000 0.480 88 H N 0.526 119.586 119.070 -0.016 0.000 2.582 88 H HA 0.134 4.691 4.556 0.002 0.000 0.345 88 H C 1.269 176.538 175.328 -0.097 0.000 1.104 88 H CA -0.113 55.928 56.048 -0.011 0.000 1.390 88 H CB 0.703 30.583 29.762 0.197 0.000 1.461 88 H HN 0.058 nan 8.280 nan 0.000 0.551 89 E N 1.815 121.962 120.200 -0.089 0.000 2.106 89 E HA -0.089 4.260 4.350 -0.002 0.000 0.192 89 E C 0.417 177.021 176.600 0.006 0.000 0.984 89 E CA 1.213 57.557 56.400 -0.094 0.000 0.806 89 E CB 0.121 29.703 29.700 -0.196 0.000 0.750 89 E HN 0.799 nan 8.360 nan 0.000 0.458 90 H N -3.446 115.667 119.070 0.071 0.000 2.932 90 H HA 0.638 5.192 4.556 -0.003 0.000 0.307 90 H C -1.456 173.774 175.328 -0.164 0.000 1.391 90 H CA -0.872 55.164 56.048 -0.018 0.000 1.130 90 H CB 0.981 30.732 29.762 -0.019 0.000 1.836 90 H HN -0.070 nan 8.280 nan 0.000 0.522 91 A N 1.165 123.902 122.820 -0.140 0.000 2.287 91 A HA 0.404 4.723 4.320 -0.002 0.000 0.317 91 A C -0.427 177.085 177.584 -0.121 0.000 1.220 91 A CA -0.586 51.085 52.037 -0.610 0.000 0.835 91 A CB 1.146 19.486 19.000 -1.100 0.000 1.180 91 A HN 0.644 nan 8.150 nan 0.000 0.500 92 E N 1.834 122.075 120.200 0.067 0.000 2.199 92 E HA 0.603 4.952 4.350 -0.002 0.000 0.269 92 E C -1.600 175.073 176.600 0.122 0.000 0.899 92 E CA -0.540 55.916 56.400 0.093 0.000 0.772 92 E CB 1.842 31.626 29.700 0.139 0.000 1.155 92 E HN 0.391 nan 8.360 nan 0.000 0.408 93 V N 4.629 124.612 119.914 0.114 0.000 2.419 93 V HA 0.312 4.431 4.120 -0.002 0.000 0.287 93 V C -0.708 175.551 176.094 0.275 0.000 1.017 93 V CA -0.773 61.636 62.300 0.181 0.000 0.844 93 V CB 1.496 33.407 31.823 0.146 0.000 1.011 93 V HN 0.429 nan 8.190 nan 0.000 0.429 94 V N 6.548 126.630 119.914 0.281 0.000 2.487 94 V HA 0.763 4.882 4.120 -0.002 0.000 0.298 94 V C -0.597 175.729 176.094 0.388 0.000 1.028 94 V CA -0.549 61.915 62.300 0.273 0.000 0.860 94 V CB 1.440 33.368 31.823 0.175 0.000 0.991 94 V HN 0.821 nan 8.190 nan 0.000 0.427 95 F N 1.030 121.065 119.950 0.141 0.000 2.678 95 F HA 0.714 5.246 4.527 0.009 0.000 0.308 95 F C -0.445 175.421 175.800 0.109 0.000 1.118 95 F CA -0.892 57.173 58.000 0.108 0.000 0.959 95 F CB 1.165 40.210 39.000 0.075 0.000 1.305 95 F HN 0.248 nan 8.300 nan 0.000 0.443 96 T N 2.407 117.053 114.554 0.153 0.000 2.832 96 T HA 0.697 5.046 4.350 -0.002 0.000 0.296 96 T C -0.075 174.686 174.700 0.102 0.000 0.968 96 T CA 0.091 62.212 62.100 0.036 0.000 1.107 96 T CB 0.960 69.861 68.868 0.055 0.000 0.916 96 T HN 0.928 nan 8.240 nan 0.000 0.517 97 A N 3.441 126.223 122.820 -0.064 0.000 2.355 97 A HA 0.671 4.990 4.320 -0.002 0.000 0.324 97 A C 0.631 178.155 177.584 -0.100 0.000 1.117 97 A CA -0.873 51.068 52.037 -0.161 0.000 0.785 97 A CB 0.433 19.008 19.000 -0.707 0.000 1.254 97 A HN 0.856 nan 8.150 nan 0.000 0.453 98 N N 0.663 119.408 118.700 0.075 0.000 2.741 98 N HA -0.217 4.522 4.740 -0.002 0.000 0.251 98 N C 0.401 175.923 175.510 0.020 0.000 1.112 98 N CA 1.329 54.400 53.050 0.035 0.000 0.750 98 N CB -0.857 37.555 38.487 -0.125 0.000 1.119 98 N HN 0.900 nan 8.380 nan 0.000 0.561 99 D N 0.395 120.823 120.400 0.046 0.000 2.123 99 D HA -0.026 4.613 4.640 -0.002 0.000 0.196 99 D C 0.724 177.041 176.300 0.028 0.000 0.992 99 D CA 1.635 55.653 54.000 0.029 0.000 0.833 99 D CB -0.017 40.810 40.800 0.044 0.000 0.954 99 D HN 0.354 nan 8.370 nan 0.000 0.455 100 S N -0.533 115.192 115.700 0.042 0.000 2.561 100 S HA 0.570 5.039 4.470 -0.002 0.000 0.245 100 S C 0.342 174.959 174.600 0.028 0.000 1.001 100 S CA 0.039 58.257 58.200 0.031 0.000 1.002 100 S CB 0.536 63.756 63.200 0.034 0.000 0.805 100 S HN 0.606 nan 8.310 nan 0.000 0.458 101 G N 2.754 111.571 108.800 0.027 0.000 2.603 101 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.686 101 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.686 101 G C -3.472 171.452 174.900 0.040 0.000 1.286 101 G CA -1.356 43.760 45.100 0.027 0.000 0.871 101 G HN 0.076 nan 8.290 nan 0.000 0.568 102 P HA 0.407 nan 4.420 nan 0.000 0.268 102 P C -0.362 176.980 177.300 0.070 0.000 1.204 102 P CA 0.158 63.303 63.100 0.075 0.000 0.768 102 P CB 0.794 32.543 31.700 0.082 0.000 0.842 103 R N 2.277 122.841 120.500 0.108 0.000 2.836 103 R HA 0.524 4.863 4.340 -0.002 0.000 0.269 103 R C -0.138 176.134 176.300 -0.046 0.000 1.010 103 R CA -1.096 54.962 56.100 -0.069 0.000 0.930 103 R CB 1.383 31.497 30.300 -0.309 0.000 1.218 103 R HN 0.377 nan 8.270 nan 0.000 0.473 104 R N 1.239 121.628 120.500 -0.186 0.000 2.346 104 R HA 0.400 4.739 4.340 -0.002 0.000 0.311 104 R C -0.765 175.363 176.300 -0.288 0.000 0.983 104 R CA -0.611 55.447 56.100 -0.070 0.000 0.880 104 R CB 0.125 30.404 30.300 -0.035 0.000 1.100 104 R HN 0.472 nan 8.270 nan 0.000 0.453 105 Y N 0.207 120.548 120.300 0.067 0.000 2.328 105 Y HA 0.367 4.914 4.550 -0.005 0.000 0.336 105 Y C 0.369 176.227 175.900 -0.069 0.000 0.960 105 Y CA -0.474 57.621 58.100 -0.008 0.000 1.134 105 Y CB 2.097 40.569 38.460 0.019 0.000 1.166 105 Y HN 0.349 nan 8.280 nan 0.000 0.464 106 T N 5.452 120.011 114.554 0.008 0.000 2.771 106 T HA 0.555 4.904 4.350 -0.002 0.000 0.281 106 T C -0.228 174.439 174.700 -0.054 0.000 0.982 106 T CA -0.534 61.545 62.100 -0.036 0.000 0.978 106 T CB 0.328 69.166 68.868 -0.050 0.000 0.930 106 T HN 0.386 nan 8.240 nan 0.000 0.447 107 I N 3.060 123.584 120.570 -0.076 0.000 2.330 107 I HA 0.512 4.681 4.170 -0.002 0.000 0.286 107 I C 0.368 176.444 176.117 -0.069 0.000 1.025 107 I CA -0.944 60.303 61.300 -0.088 0.000 1.197 107 I CB 1.048 38.986 38.000 -0.104 0.000 1.358 107 I HN 0.596 nan 8.210 nan 0.000 0.467 108 A N 5.593 128.382 122.820 -0.050 0.000 2.274 108 A HA 0.853 5.172 4.320 -0.002 0.000 0.309 108 A C -0.126 177.446 177.584 -0.019 0.000 1.226 108 A CA -0.371 51.643 52.037 -0.039 0.000 0.853 108 A CB 0.853 19.837 19.000 -0.027 0.000 1.146 108 A HN 0.796 nan 8.150 nan 0.000 0.518 109 A N 2.204 125.008 122.820 -0.027 0.000 2.371 109 A HA 0.690 5.009 4.320 -0.002 0.000 0.311 109 A C -1.113 176.473 177.584 0.004 0.000 1.068 109 A CA -0.448 51.588 52.037 -0.003 0.000 0.744 109 A CB 1.094 20.064 19.000 -0.050 0.000 1.239 109 A HN 1.532 nan 8.150 nan 0.000 0.435 110 L N 3.189 124.448 121.223 0.061 0.000 2.349 110 L HA 0.710 5.049 4.340 -0.002 0.000 0.278 110 L C -1.410 175.550 176.870 0.150 0.000 0.996 110 L CA -0.239 54.647 54.840 0.077 0.000 0.825 110 L CB 1.167 43.271 42.059 0.076 0.000 1.243 110 L HN 0.620 nan 8.230 nan 0.000 0.412 111 L N 4.432 125.763 121.223 0.181 0.000 2.322 111 L HA 0.720 5.059 4.340 -0.002 0.000 0.281 111 L C -0.201 177.000 176.870 0.552 0.000 1.014 111 L CA -0.388 54.666 54.840 0.357 0.000 0.815 111 L CB 1.848 44.078 42.059 0.284 0.000 1.247 111 L HN 0.650 nan 8.230 nan 0.000 0.421 112 S N 1.866 117.856 115.700 0.484 0.000 2.632 112 S HA 0.467 4.936 4.470 -0.002 0.000 0.289 112 S C -2.097 172.409 174.600 -0.157 0.000 1.115 112 S CA -0.998 57.344 58.200 0.236 0.000 0.889 112 S CB 2.385 65.666 63.200 0.134 0.000 1.116 112 S HN 0.355 nan 8.310 nan 0.000 0.486 113 P HA -0.050 nan 4.420 nan 0.000 0.216 113 P C 0.048 177.166 177.300 -0.302 0.000 1.150 113 P CA 1.400 63.982 63.100 -0.863 0.000 0.837 113 P CB 0.047 31.382 31.700 -0.608 0.000 0.786 114 Y N -1.989 118.251 120.300 -0.101 0.000 2.660 114 Y HA 0.452 5.000 4.550 -0.003 0.000 0.254 114 Y C 0.679 176.647 175.900 0.113 0.000 1.176 114 Y CA -0.131 57.973 58.100 0.006 0.000 1.195 114 Y CB 0.562 38.952 38.460 -0.116 0.000 1.190 114 Y HN -0.172 nan 8.280 nan 0.000 0.535 115 S N 0.308 116.195 115.700 0.312 0.000 2.550 115 S HA 0.653 5.122 4.470 -0.002 0.000 0.270 115 S C -2.033 172.721 174.600 0.257 0.000 1.145 115 S CA -0.495 57.860 58.200 0.259 0.000 0.852 115 S CB 1.015 64.288 63.200 0.121 0.000 1.119 115 S HN 0.182 nan 8.310 nan 0.000 0.465 116 Y N 0.283 120.600 120.300 0.028 0.000 2.399 116 Y HA 0.776 5.323 4.550 -0.006 0.000 0.327 116 Y C -1.161 174.726 175.900 -0.022 0.000 1.111 116 Y CA -0.770 57.315 58.100 -0.024 0.000 1.047 116 Y CB 0.892 39.273 38.460 -0.132 0.000 1.259 116 Y HN 0.409 nan 8.280 nan 0.000 0.434 117 S N 2.852 118.646 115.700 0.156 0.000 2.501 117 S HA 0.757 5.226 4.470 -0.002 0.000 0.301 117 S C -0.805 173.884 174.600 0.149 0.000 1.096 117 S CA -0.713 57.538 58.200 0.083 0.000 1.063 117 S CB 1.795 65.026 63.200 0.053 0.000 1.042 117 S HN 0.801 nan 8.310 nan 0.000 0.494 118 T N 1.460 116.084 114.554 0.117 0.000 2.921 118 T HA 0.629 4.978 4.350 -0.002 0.000 0.297 118 T C -1.054 173.674 174.700 0.048 0.000 1.013 118 T CA -0.306 61.855 62.100 0.100 0.000 0.990 118 T CB 1.582 70.538 68.868 0.146 0.000 1.023 118 T HN 0.541 nan 8.240 nan 0.000 0.447 119 T N 2.412 116.977 114.554 0.018 0.000 2.906 119 T HA 0.798 5.147 4.350 -0.002 0.000 0.295 119 T C -1.192 173.493 174.700 -0.026 0.000 1.061 119 T CA -0.356 61.745 62.100 0.000 0.000 1.000 119 T CB 1.298 70.167 68.868 0.001 0.000 1.103 119 T HN 0.916 nan 8.240 nan 0.000 0.486 120 A N 2.652 125.453 122.820 -0.033 0.000 2.337 120 A HA 0.773 5.092 4.320 -0.002 0.000 0.329 120 A C -0.915 176.646 177.584 -0.039 0.000 1.146 120 A CA -0.558 51.448 52.037 -0.052 0.000 0.800 120 A CB 1.309 20.264 19.000 -0.075 0.000 1.220 120 A HN 0.703 nan 8.150 nan 0.000 0.472 121 V N 2.991 122.876 119.914 -0.048 0.000 2.334 121 V HA 0.406 4.524 4.120 -0.002 0.000 0.281 121 V C -0.477 175.555 176.094 -0.103 0.000 1.016 121 V CA -0.431 61.834 62.300 -0.058 0.000 0.832 121 V CB 1.149 32.942 31.823 -0.049 0.000 0.999 121 V HN 0.608 nan 8.190 nan 0.000 0.439 122 V N 4.831 124.665 119.914 -0.133 0.000 2.378 122 V HA 0.671 4.790 4.120 -0.002 0.000 0.288 122 V C 0.292 176.264 176.094 -0.203 0.000 1.016 122 V CA -0.282 61.856 62.300 -0.270 0.000 0.840 122 V CB 1.894 33.563 31.823 -0.257 0.000 0.994 122 V HN 1.003 nan 8.190 nan 0.000 0.431 123 T N 1.082 115.502 114.554 -0.222 0.000 2.916 123 T HA 0.535 4.884 4.350 -0.002 0.000 0.292 123 T C -0.592 174.034 174.700 -0.124 0.000 1.055 123 T CA -0.885 61.136 62.100 -0.131 0.000 1.009 123 T CB 1.825 70.642 68.868 -0.085 0.000 1.118 123 T HN 0.492 nan 8.240 nan 0.000 0.497 124 N N 2.600 121.256 118.700 -0.074 0.000 2.422 124 N HA 0.464 5.202 4.740 -0.002 0.000 0.266 124 N C -1.725 173.767 175.510 -0.028 0.000 1.007 124 N CA -1.484 51.537 53.050 -0.049 0.000 0.941 124 N CB 0.637 39.105 38.487 -0.032 0.000 1.115 124 N HN 0.542 nan 8.380 nan 0.000 0.492 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.100 63.100 0.001 0.000 0.800 125 P CB 0.000 31.711 31.700 0.019 0.000 0.726