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 1wm6_1_E DATA FIRST_RESID 3 DATA SEQUENCE DPFMEALGLK VLHLAPGEAV VAGEVRADHL NLHGTAHGGF LYALADSAFA DATA SEQUENCE LASNTRGPAV ALSCRMDYFR PLGAGARVEA RAVEVNLSRR TATYRVEVVS DATA SEQUENCE EGKLVALFTG TVFRL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.341 176.300 0.068 0.000 2.045 3 D CA 0.000 54.028 54.000 0.046 0.000 0.868 3 D CB 0.000 40.828 40.800 0.047 0.000 0.688 4 P HA -0.136 nan 4.420 nan 0.000 0.213 4 P C 1.485 178.876 177.300 0.151 0.000 1.176 4 P CA 0.896 64.058 63.100 0.103 0.000 0.919 4 P CB -0.016 31.748 31.700 0.106 0.000 0.791 5 F N -0.757 119.209 119.950 0.027 0.000 2.126 5 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 5 F C 2.339 178.166 175.800 0.044 0.000 1.096 5 F CA 1.572 59.595 58.000 0.038 0.000 1.255 5 F CB -0.849 38.173 39.000 0.036 0.000 0.997 5 F HN -0.192 nan 8.300 nan 0.000 0.479 6 M N -0.460 119.166 119.600 0.044 0.000 2.080 6 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 6 M C 2.142 178.406 176.300 -0.061 0.000 1.068 6 M CA 1.631 56.899 55.300 -0.053 0.000 1.109 6 M CB -0.521 32.081 32.600 0.003 0.000 1.342 6 M HN 0.028 nan 8.290 nan 0.000 0.405 7 E N 0.352 120.543 120.200 -0.015 0.000 2.077 7 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 7 E C 2.023 178.614 176.600 -0.015 0.000 0.989 7 E CA 1.442 57.839 56.400 -0.005 0.000 0.800 7 E CB -0.324 29.384 29.700 0.012 0.000 0.746 7 E HN 0.485 nan 8.360 nan 0.000 0.452 8 A N 0.479 123.281 122.820 -0.032 0.000 2.125 8 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 8 A C 2.106 179.661 177.584 -0.048 0.000 1.156 8 A CA 0.804 52.821 52.037 -0.032 0.000 0.671 8 A CB -0.304 18.693 19.000 -0.004 0.000 0.794 8 A HN 0.174 nan 8.150 nan 0.000 0.459 9 L N -1.913 119.253 121.223 -0.095 0.000 2.616 9 L HA 0.258 4.598 4.340 -0.000 0.000 0.229 9 L C 1.426 178.398 176.870 0.171 0.000 1.110 9 L CA 0.463 55.325 54.840 0.036 0.000 0.884 9 L CB 0.136 42.085 42.059 -0.183 0.000 1.115 9 L HN 0.517 nan 8.230 nan 0.000 0.481 10 G N 1.490 110.333 108.800 0.071 0.000 2.225 10 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 10 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 10 G C -0.103 174.845 174.900 0.080 0.000 1.060 10 G CA -0.139 45.009 45.100 0.080 0.000 0.833 10 G HN 0.205 nan 8.290 nan 0.000 0.498 11 L N -0.670 120.573 121.223 0.033 0.000 2.322 11 L HA 0.692 5.032 4.340 -0.000 0.000 0.279 11 L C 0.520 177.389 176.870 -0.000 0.000 1.036 11 L CA -0.670 54.175 54.840 0.008 0.000 0.807 11 L CB 1.591 43.623 42.059 -0.045 0.000 1.226 11 L HN 0.040 nan 8.230 nan 0.000 0.433 12 K N 1.858 122.258 120.400 0.000 0.000 2.427 12 K HA 0.449 4.769 4.320 -0.000 0.000 0.252 12 K C -1.219 175.378 176.600 -0.005 0.000 0.931 12 K CA -0.863 55.423 56.287 -0.001 0.000 0.793 12 K CB 2.994 35.498 32.500 0.007 0.000 1.211 12 K HN 0.228 nan 8.250 nan 0.000 0.426 13 V N 5.001 124.911 119.914 -0.007 0.000 2.421 13 V HA 0.020 4.140 4.120 -0.000 0.000 0.271 13 V C 1.264 177.364 176.094 0.010 0.000 1.031 13 V CA 0.166 62.464 62.300 -0.004 0.000 1.032 13 V CB -0.057 31.760 31.823 -0.010 0.000 1.009 13 V HN 0.729 nan 8.190 nan 0.000 0.477 14 L N 3.870 125.110 121.223 0.029 0.000 2.509 14 L HA 0.273 4.613 4.340 -0.000 0.000 0.222 14 L C 0.728 177.660 176.870 0.103 0.000 1.123 14 L CA 0.598 55.467 54.840 0.049 0.000 0.856 14 L CB -0.070 42.019 42.059 0.050 0.000 0.985 14 L HN 0.722 nan 8.230 nan 0.000 0.456 15 H N -0.386 118.674 119.070 -0.017 0.000 3.081 15 H HA 0.351 4.907 4.556 -0.000 0.000 0.322 15 H C -1.937 173.379 175.328 -0.019 0.000 1.266 15 H CA -0.856 55.183 56.048 -0.014 0.000 1.279 15 H CB 2.156 31.912 29.762 -0.009 0.000 1.954 15 H HN -0.155 nan 8.280 nan 0.000 0.530 16 L N 3.779 125.109 121.223 0.179 0.000 2.549 16 L HA 0.675 5.015 4.340 -0.000 0.000 0.260 16 L C -1.262 175.693 176.870 0.141 0.000 1.109 16 L CA 0.017 54.952 54.840 0.158 0.000 0.900 16 L CB 0.405 42.476 42.059 0.020 0.000 1.119 16 L HN 0.708 nan 8.230 nan 0.000 0.471 17 A N 4.078 127.067 122.820 0.282 0.000 2.269 17 A HA 0.987 5.307 4.320 -0.000 0.000 0.327 17 A C -2.673 174.974 177.584 0.105 0.000 1.112 17 A CA -1.764 50.393 52.037 0.200 0.000 0.865 17 A CB 0.423 19.608 19.000 0.308 0.000 1.227 17 A HN 0.497 nan 8.150 nan 0.000 0.498 18 P HA 0.258 nan 4.420 nan 0.000 0.263 18 P C 0.890 178.238 177.300 0.079 0.000 1.195 18 P CA 2.098 65.234 63.100 0.060 0.000 0.762 18 P CB 0.578 32.305 31.700 0.045 0.000 0.799 19 G N 2.074 110.937 108.800 0.106 0.000 2.184 19 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 19 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 19 G C -0.044 174.985 174.900 0.216 0.000 0.975 19 G CA 0.543 45.756 45.100 0.189 0.000 0.642 19 G HN 0.659 nan 8.290 nan 0.000 0.536 20 E N -1.845 118.427 120.200 0.119 0.000 2.449 20 E HA 0.832 5.182 4.350 -0.000 0.000 0.278 20 E C -0.498 176.126 176.600 0.040 0.000 1.059 20 E CA -0.792 55.659 56.400 0.085 0.000 0.854 20 E CB 1.358 31.086 29.700 0.047 0.000 1.465 20 E HN 1.656 nan 8.360 nan 0.000 0.462 21 A N 0.025 122.851 122.820 0.011 0.000 2.583 21 A HA 0.562 4.882 4.320 -0.000 0.000 0.292 21 A C -1.821 175.754 177.584 -0.015 0.000 1.045 21 A CA -0.638 51.409 52.037 0.016 0.000 0.672 21 A CB 1.709 20.698 19.000 -0.017 0.000 1.283 21 A HN 0.449 nan 8.150 nan 0.000 0.419 22 V N 0.966 120.887 119.914 0.011 0.000 2.524 22 V HA 0.588 4.708 4.120 -0.000 0.000 0.297 22 V C -0.570 175.520 176.094 -0.006 0.000 1.035 22 V CA -0.527 61.767 62.300 -0.009 0.000 0.867 22 V CB 1.388 33.212 31.823 0.001 0.000 1.004 22 V HN 0.881 nan 8.190 nan 0.000 0.426 23 V N 3.159 123.049 119.914 -0.041 0.000 2.815 23 V HA 0.994 5.114 4.120 -0.000 0.000 0.314 23 V C 0.238 176.305 176.094 -0.046 0.000 1.064 23 V CA -0.344 61.928 62.300 -0.046 0.000 0.952 23 V CB 2.014 33.789 31.823 -0.081 0.000 1.020 23 V HN 1.061 nan 8.190 nan 0.000 0.439 24 A N 1.674 124.477 122.820 -0.027 0.000 2.556 24 A HA 1.051 5.371 4.320 -0.000 0.000 0.294 24 A C -0.212 177.381 177.584 0.014 0.000 1.091 24 A CA -0.026 52.005 52.037 -0.009 0.000 0.704 24 A CB 2.150 21.157 19.000 0.011 0.000 1.300 24 A HN 1.474 nan 8.150 nan 0.000 0.406 25 G N -0.754 108.079 108.800 0.054 0.000 2.619 25 G HA2 0.572 4.532 3.960 -0.000 0.000 0.305 25 G HA3 0.572 4.532 3.960 -0.000 0.000 0.305 25 G C -1.731 173.285 174.900 0.192 0.000 1.330 25 G CA -0.164 45.019 45.100 0.137 0.000 0.789 25 G HN 0.871 nan 8.290 nan 0.000 0.487 26 E N -0.472 119.886 120.200 0.264 0.000 2.275 26 E HA 0.490 4.840 4.350 -0.000 0.000 0.270 26 E C -0.901 175.836 176.600 0.228 0.000 0.882 26 E CA -0.698 55.827 56.400 0.207 0.000 0.758 26 E CB 2.511 32.275 29.700 0.106 0.000 1.195 26 E HN 0.297 nan 8.360 nan 0.000 0.419 27 V N 5.168 125.190 119.914 0.181 0.000 2.434 27 V HA 0.090 4.210 4.120 -0.000 0.000 0.281 27 V C 0.498 176.559 176.094 -0.055 0.000 1.005 27 V CA 0.575 62.897 62.300 0.036 0.000 1.089 27 V CB -0.289 31.581 31.823 0.080 0.000 0.978 27 V HN 0.599 nan 8.190 nan 0.000 0.474 28 R N 3.671 124.040 120.500 -0.220 0.000 2.691 28 R HA 0.637 4.977 4.340 -0.000 0.000 0.259 28 R C 1.510 177.625 176.300 -0.309 0.000 1.048 28 R CA -0.254 55.637 56.100 -0.348 0.000 1.086 28 R CB 0.817 30.757 30.300 -0.599 0.000 1.166 28 R HN 0.616 nan 8.270 nan 0.000 0.526 29 A N 1.253 123.937 122.820 -0.225 0.000 1.948 29 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 29 A C 1.401 178.887 177.584 -0.162 0.000 1.177 29 A CA 2.146 54.092 52.037 -0.152 0.000 0.636 29 A CB -0.601 18.330 19.000 -0.115 0.000 0.815 29 A HN 0.889 nan 8.150 nan 0.000 0.449 30 D N -1.629 118.620 120.400 -0.253 0.000 2.349 30 D HA -0.089 4.551 4.640 -0.000 0.000 0.224 30 D C 1.051 177.276 176.300 -0.126 0.000 1.029 30 D CA 0.813 54.699 54.000 -0.190 0.000 0.879 30 D CB -0.809 39.871 40.800 -0.200 0.000 0.906 30 D HN 0.769 nan 8.370 nan 0.000 0.528 31 H N -0.414 118.507 119.070 -0.249 0.000 2.575 31 H HA 0.283 4.839 4.556 -0.000 0.000 0.267 31 H C 0.743 175.970 175.328 -0.168 0.000 0.966 31 H CA -0.547 55.278 56.048 -0.372 0.000 1.165 31 H CB 0.887 30.097 29.762 -0.919 0.000 1.433 31 H HN -0.012 nan 8.280 nan 0.000 0.544 32 L N 1.555 122.786 121.223 0.013 0.000 2.475 32 L HA 0.093 4.433 4.340 -0.000 0.000 0.253 32 L C 0.586 177.516 176.870 0.099 0.000 1.198 32 L CA -0.611 54.260 54.840 0.051 0.000 0.814 32 L CB 0.491 42.555 42.059 0.009 0.000 1.134 32 L HN 0.366 nan 8.230 nan 0.000 0.478 33 N N -0.263 118.490 118.700 0.089 0.000 2.823 33 N HA 0.324 5.064 4.740 -0.000 0.000 0.324 33 N C 0.570 176.041 175.510 -0.066 0.000 1.336 33 N CA -0.762 52.331 53.050 0.072 0.000 0.861 33 N CB 0.168 38.646 38.487 -0.014 0.000 1.157 33 N HN 0.422 nan 8.380 nan 0.000 0.585 34 L N -1.097 119.989 121.223 -0.227 0.000 2.046 34 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 34 L C 1.234 177.920 176.870 -0.306 0.000 1.077 34 L CA 1.130 55.772 54.840 -0.330 0.000 0.747 34 L CB -0.672 41.073 42.059 -0.524 0.000 0.896 34 L HN 0.547 nan 8.230 nan 0.000 0.432 35 H N 0.112 119.182 119.070 -0.000 0.000 2.566 35 H HA 0.170 4.726 4.556 -0.000 0.000 0.280 35 H C 1.563 176.893 175.328 0.002 0.000 1.042 35 H CA 0.667 56.712 56.048 -0.004 0.000 1.168 35 H CB -0.265 29.487 29.762 -0.016 0.000 1.340 35 H HN 0.449 nan 8.280 nan 0.000 0.597 36 G N 1.738 110.566 108.800 0.047 0.000 2.153 36 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 36 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 36 G C 0.622 175.552 174.900 0.051 0.000 0.994 36 G CA 0.805 45.930 45.100 0.041 0.000 0.698 36 G HN 0.649 nan 8.290 nan 0.000 0.521 37 T N -2.528 112.065 114.554 0.065 0.000 2.942 37 T HA 0.824 5.174 4.350 -0.000 0.000 0.289 37 T C 0.506 175.255 174.700 0.082 0.000 1.044 37 T CA 0.209 62.351 62.100 0.069 0.000 1.023 37 T CB 2.026 70.936 68.868 0.070 0.000 1.123 37 T HN 1.767 nan 8.240 nan 0.000 0.512 38 A N 2.309 125.195 122.820 0.111 0.000 2.561 38 A HA 0.144 4.464 4.320 -0.000 0.000 0.251 38 A C 0.624 178.324 177.584 0.194 0.000 1.062 38 A CA -0.077 52.069 52.037 0.181 0.000 0.761 38 A CB -0.810 18.345 19.000 0.259 0.000 0.986 38 A HN 0.933 nan 8.150 nan 0.000 0.510 39 H N 2.461 121.612 119.070 0.136 0.000 2.928 39 H HA 0.068 4.624 4.556 -0.000 0.000 0.338 39 H C 1.613 177.030 175.328 0.147 0.000 1.047 39 H CA 1.178 57.292 56.048 0.111 0.000 1.435 39 H CB 0.980 30.811 29.762 0.114 0.000 1.428 39 H HN 0.692 nan 8.280 nan 0.000 0.590 40 G N 3.372 112.081 108.800 -0.152 0.000 2.469 40 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 40 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 40 G C 1.672 176.813 174.900 0.402 0.000 1.136 40 G CA 0.622 45.711 45.100 -0.019 0.000 0.759 40 G HN 0.720 nan 8.290 nan 0.000 0.562 41 G N 0.112 109.310 108.800 0.664 0.000 2.432 41 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 41 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 41 G C 1.556 176.717 174.900 0.436 0.000 1.135 41 G CA 0.901 46.303 45.100 0.505 0.000 0.767 41 G HN 0.376 nan 8.290 nan 0.000 0.550 42 F N 1.264 121.373 119.950 0.266 0.000 2.098 42 F HA 0.125 4.652 4.527 -0.000 0.000 0.294 42 F C 2.432 178.290 175.800 0.097 0.000 1.107 42 F CA 0.917 58.961 58.000 0.072 0.000 1.234 42 F CB -0.377 38.599 39.000 -0.041 0.000 1.002 42 F HN 0.030 nan 8.300 nan 0.000 0.472 43 L N -0.873 120.361 121.223 0.018 0.000 2.079 43 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 43 L C 2.422 179.264 176.870 -0.047 0.000 1.081 43 L CA 1.809 56.601 54.840 -0.079 0.000 0.752 43 L CB -1.090 41.094 42.059 0.207 0.000 0.896 43 L HN 0.277 nan 8.230 nan 0.000 0.433 44 Y N 0.703 121.033 120.300 0.050 0.000 2.200 44 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 44 Y C 2.530 178.429 175.900 -0.003 0.000 1.137 44 Y CA 1.211 59.355 58.100 0.072 0.000 1.163 44 Y CB -0.226 38.351 38.460 0.195 0.000 0.988 44 Y HN 0.084 nan 8.280 nan 0.000 0.518 45 A N 0.224 123.147 122.820 0.172 0.000 1.940 45 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 45 A C 2.153 179.644 177.584 -0.155 0.000 1.176 45 A CA 1.833 53.947 52.037 0.128 0.000 0.631 45 A CB -1.204 17.941 19.000 0.241 0.000 0.814 45 A HN 0.571 nan 8.150 nan 0.000 0.446 46 L N -0.243 120.770 121.223 -0.350 0.000 1.988 46 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 46 L C 2.666 179.316 176.870 -0.366 0.000 1.071 46 L CA 2.410 57.017 54.840 -0.389 0.000 0.744 46 L CB -1.084 40.669 42.059 -0.510 0.000 0.893 46 L HN 0.316 nan 8.230 nan 0.000 0.433 47 A N -0.794 121.751 122.820 -0.458 0.000 1.908 47 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 47 A C 2.110 179.130 177.584 -0.940 0.000 1.181 47 A CA 1.993 53.623 52.037 -0.678 0.000 0.627 47 A CB -1.162 17.388 19.000 -0.751 0.000 0.818 47 A HN 0.621 nan 8.150 nan 0.000 0.445 48 D N -0.691 119.180 120.400 -0.882 0.000 2.178 48 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 48 D C 2.093 178.271 176.300 -0.204 0.000 0.980 48 D CA 1.532 55.200 54.000 -0.553 0.000 0.842 48 D CB 0.019 40.632 40.800 -0.311 0.000 0.948 48 D HN 0.360 nan 8.370 nan 0.000 0.472 49 S N -0.384 115.197 115.700 -0.199 0.000 2.356 49 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 49 S C 2.116 176.628 174.600 -0.146 0.000 1.032 49 S CA 1.073 59.202 58.200 -0.119 0.000 1.005 49 S CB -0.513 62.627 63.200 -0.100 0.000 0.867 49 S HN 0.463 nan 8.310 nan 0.000 0.449 50 A N 1.205 123.914 122.820 -0.186 0.000 1.902 50 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 50 A C 1.904 179.400 177.584 -0.146 0.000 1.181 50 A CA 1.552 53.497 52.037 -0.154 0.000 0.623 50 A CB -0.878 18.024 19.000 -0.164 0.000 0.818 50 A HN 0.491 nan 8.150 nan 0.000 0.443 51 F N 1.261 120.989 119.950 -0.370 0.000 2.069 51 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 51 F C 2.497 178.107 175.800 -0.317 0.000 1.113 51 F CA 1.268 59.061 58.000 -0.345 0.000 1.214 51 F CB -0.866 37.901 39.000 -0.388 0.000 0.978 51 F HN 0.245 nan 8.300 nan 0.000 0.474 52 A N 0.921 123.470 122.820 -0.452 0.000 1.883 52 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 52 A C 2.396 179.750 177.584 -0.382 0.000 1.186 52 A CA 1.975 53.715 52.037 -0.496 0.000 0.624 52 A CB -1.279 17.584 19.000 -0.229 0.000 0.822 52 A HN 0.531 nan 8.150 nan 0.000 0.444 53 L N -0.893 120.175 121.223 -0.258 0.000 1.994 53 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 53 L C 3.130 179.870 176.870 -0.217 0.000 1.071 53 L CA 1.181 55.909 54.840 -0.186 0.000 0.745 53 L CB -0.658 41.331 42.059 -0.117 0.000 0.892 53 L HN 0.431 nan 8.230 nan 0.000 0.431 54 A N 0.246 122.906 122.820 -0.266 0.000 1.933 54 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 54 A C 2.527 179.853 177.584 -0.430 0.000 1.175 54 A CA 2.106 53.986 52.037 -0.262 0.000 0.628 54 A CB -0.680 18.193 19.000 -0.211 0.000 0.814 54 A HN 0.549 nan 8.150 nan 0.000 0.444 55 S N 0.186 115.417 115.700 -0.781 0.000 2.387 55 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 55 S C 1.615 176.050 174.600 -0.276 0.000 1.026 55 S CA 1.098 58.868 58.200 -0.717 0.000 0.972 55 S CB -0.613 62.044 63.200 -0.904 0.000 0.814 55 S HN 0.574 nan 8.310 nan 0.000 0.477 56 N N 2.054 120.599 118.700 -0.259 0.000 2.381 56 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 56 N C 1.772 177.231 175.510 -0.085 0.000 1.025 56 N CA 1.619 54.582 53.050 -0.144 0.000 0.888 56 N CB -0.699 37.708 38.487 -0.134 0.000 0.965 56 N HN 0.835 nan 8.380 nan 0.000 0.438 57 T N -1.533 112.975 114.554 -0.077 0.000 3.098 57 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 57 T C 1.457 176.155 174.700 -0.004 0.000 1.145 57 T CA 0.598 62.680 62.100 -0.029 0.000 1.092 57 T CB 0.119 68.982 68.868 -0.008 0.000 0.908 57 T HN -0.008 nan 8.240 nan 0.000 0.526 58 R N 0.946 121.446 120.500 -0.000 0.000 2.334 58 R HA 0.481 4.821 4.340 -0.000 0.000 0.212 58 R C 1.223 177.518 176.300 -0.007 0.000 0.897 58 R CA 0.582 56.692 56.100 0.017 0.000 1.056 58 R CB 0.392 30.729 30.300 0.063 0.000 1.046 58 R HN 0.607 nan 8.270 nan 0.000 0.513 59 G N 1.837 110.623 108.800 -0.024 0.000 2.362 59 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.656 59 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.656 59 G C -3.007 171.869 174.900 -0.040 0.000 1.376 59 G CA -1.223 43.859 45.100 -0.030 0.000 0.971 59 G HN -0.165 nan 8.290 nan 0.000 0.636 60 P HA 0.429 nan 4.420 nan 0.000 0.264 60 P C -0.081 177.203 177.300 -0.026 0.000 1.183 60 P CA 1.009 64.093 63.100 -0.028 0.000 0.763 60 P CB 1.249 32.944 31.700 -0.009 0.000 0.807 61 A N 2.996 125.799 122.820 -0.028 0.000 2.589 61 A HA 0.552 4.872 4.320 -0.000 0.000 0.296 61 A C -1.360 176.233 177.584 0.015 0.000 1.062 61 A CA -0.693 51.343 52.037 -0.001 0.000 0.686 61 A CB 1.845 20.823 19.000 -0.038 0.000 1.282 61 A HN 0.418 nan 8.150 nan 0.000 0.404 62 V N 1.352 121.331 119.914 0.109 0.000 2.667 62 V HA 0.801 4.921 4.120 -0.000 0.000 0.308 62 V C 0.584 176.765 176.094 0.146 0.000 1.048 62 V CA -0.023 62.339 62.300 0.103 0.000 0.928 62 V CB 1.625 33.520 31.823 0.120 0.000 1.004 62 V HN 1.956 nan 8.190 nan 0.000 0.444 63 A N 5.673 128.583 122.820 0.151 0.000 2.440 63 A HA 0.535 4.855 4.320 -0.000 0.000 0.251 63 A C 0.410 178.128 177.584 0.223 0.000 1.089 63 A CA -0.057 52.147 52.037 0.279 0.000 0.779 63 A CB 0.358 19.596 19.000 0.396 0.000 1.022 63 A HN 0.971 nan 8.150 nan 0.000 0.492 64 L N 1.489 122.853 121.223 0.234 0.000 2.546 64 L HA 0.243 4.583 4.340 -0.000 0.000 0.182 64 L C 1.117 178.053 176.870 0.110 0.000 1.167 64 L CA 0.633 55.562 54.840 0.148 0.000 0.845 64 L CB -0.016 42.134 42.059 0.151 0.000 1.134 64 L HN 0.653 nan 8.230 nan 0.000 0.500 65 S N -1.087 114.673 115.700 0.099 0.000 2.538 65 S HA 0.570 5.040 4.470 -0.000 0.000 0.288 65 S C -1.193 173.365 174.600 -0.069 0.000 1.108 65 S CA -0.640 57.573 58.200 0.021 0.000 0.971 65 S CB 1.345 64.544 63.200 -0.001 0.000 1.041 65 S HN 0.212 nan 8.310 nan 0.000 0.483 66 C N 3.776 122.997 119.300 -0.131 0.000 2.547 66 C HA 0.693 5.153 4.460 -0.000 0.000 0.313 66 C C -0.244 174.529 174.990 -0.361 0.000 1.191 66 C CA -0.882 57.902 59.018 -0.390 0.000 1.474 66 C CB 1.412 28.971 27.740 -0.302 0.000 2.081 66 C HN 0.972 nan 8.230 nan 0.000 0.476 67 R N 2.399 122.565 120.500 -0.556 0.000 2.562 67 R HA 0.772 5.112 4.340 -0.000 0.000 0.298 67 R C -1.260 174.784 176.300 -0.427 0.000 0.961 67 R CA -0.537 55.347 56.100 -0.361 0.000 0.881 67 R CB 1.367 31.510 30.300 -0.262 0.000 1.159 67 R HN 0.743 nan 8.270 nan 0.000 0.450 68 M N 3.727 123.176 119.600 -0.252 0.000 2.142 68 M HA 0.347 4.827 4.480 -0.000 0.000 0.299 68 M C -1.838 174.191 176.300 -0.451 0.000 0.960 68 M CA -0.286 54.831 55.300 -0.306 0.000 0.920 68 M CB 1.713 34.228 32.600 -0.141 0.000 1.541 68 M HN 0.453 nan 8.290 nan 0.000 0.429 69 D N 4.768 124.851 120.400 -0.529 0.000 2.349 69 D HA 0.232 4.872 4.640 -0.000 0.000 0.232 69 D C -1.364 174.370 176.300 -0.944 0.000 1.071 69 D CA 0.131 53.798 54.000 -0.556 0.000 0.832 69 D CB 0.809 41.383 40.800 -0.377 0.000 1.086 69 D HN 0.507 nan 8.370 nan 0.000 0.504 70 Y N 1.793 121.843 120.300 -0.415 0.000 2.327 70 Y HA 0.154 4.704 4.550 -0.000 0.000 0.336 70 Y C 0.762 176.513 175.900 -0.248 0.000 1.035 70 Y CA -0.525 57.373 58.100 -0.336 0.000 1.165 70 Y CB 0.563 38.958 38.460 -0.108 0.000 1.181 70 Y HN 0.306 nan 8.280 nan 0.000 0.494 71 F N 0.380 120.427 119.950 0.161 0.000 2.532 71 F HA 0.344 4.871 4.527 -0.000 0.000 0.278 71 F C 0.431 176.288 175.800 0.095 0.000 0.975 71 F CA -0.390 57.671 58.000 0.100 0.000 1.292 71 F CB 0.056 39.092 39.000 0.060 0.000 1.112 71 F HN 0.144 nan 8.300 nan 0.000 0.703 72 R N 1.222 121.894 120.500 0.287 0.000 2.561 72 R HA 0.420 4.760 4.340 -0.000 0.000 0.297 72 R C -2.691 173.699 176.300 0.150 0.000 0.969 72 R CA -1.873 54.339 56.100 0.186 0.000 0.879 72 R CB 1.440 31.839 30.300 0.164 0.000 1.178 72 R HN -0.116 nan 8.270 nan 0.000 0.445 73 P HA 0.216 nan 4.420 nan 0.000 0.277 73 P C -0.833 176.525 177.300 0.098 0.000 1.240 73 P CA -0.280 62.876 63.100 0.094 0.000 0.798 73 P CB 1.179 32.917 31.700 0.064 0.000 0.979 74 L N 0.762 122.049 121.223 0.106 0.000 2.341 74 L HA 0.681 5.021 4.340 -0.000 0.000 0.267 74 L C 0.876 177.802 176.870 0.093 0.000 1.009 74 L CA -0.742 54.163 54.840 0.108 0.000 0.819 74 L CB 2.235 44.379 42.059 0.142 0.000 1.323 74 L HN 0.492 nan 8.230 nan 0.000 0.425 75 G N 0.312 109.158 108.800 0.077 0.000 2.509 75 G HA2 0.638 4.598 3.960 -0.000 0.000 0.328 75 G HA3 0.638 4.598 3.960 -0.000 0.000 0.328 75 G C -0.637 174.294 174.900 0.052 0.000 1.194 75 G CA -0.584 44.552 45.100 0.059 0.000 0.967 75 G HN 0.742 nan 8.290 nan 0.000 0.488 76 A N -1.031 121.807 122.820 0.030 0.000 2.546 76 A HA 0.507 4.827 4.320 -0.000 0.000 0.243 76 A C 1.565 179.158 177.584 0.016 0.000 1.063 76 A CA 1.438 53.481 52.037 0.010 0.000 0.757 76 A CB -0.395 18.599 19.000 -0.010 0.000 0.991 76 A HN 2.562 nan 8.150 nan 0.000 0.503 77 G N 1.145 109.956 108.800 0.017 0.000 2.279 77 G HA2 0.152 4.112 3.960 -0.000 0.000 0.223 77 G HA3 0.152 4.112 3.960 -0.000 0.000 0.223 77 G C 0.743 175.671 174.900 0.047 0.000 1.015 77 G CA 0.350 45.464 45.100 0.024 0.000 0.621 77 G HN 2.285 nan 8.290 nan 0.000 0.506 78 A N 0.989 123.847 122.820 0.063 0.000 2.540 78 A HA 0.541 4.861 4.320 -0.000 0.000 0.239 78 A C 0.744 178.387 177.584 0.098 0.000 1.061 78 A CA 0.642 52.726 52.037 0.078 0.000 0.758 78 A CB 0.074 19.129 19.000 0.092 0.000 0.991 78 A HN 0.568 nan 8.150 nan 0.000 0.502 79 R N 1.726 122.275 120.500 0.083 0.000 2.229 79 R HA 0.467 4.807 4.340 -0.000 0.000 0.332 79 R C -0.997 175.354 176.300 0.084 0.000 0.989 79 R CA -0.482 55.669 56.100 0.086 0.000 0.842 79 R CB 1.244 31.580 30.300 0.061 0.000 1.119 79 R HN 0.487 nan 8.270 nan 0.000 0.456 80 V N 1.927 121.901 119.914 0.099 0.000 2.732 80 V HA 0.417 4.537 4.120 -0.000 0.000 0.310 80 V C 0.021 176.127 176.094 0.021 0.000 1.053 80 V CA -0.812 61.526 62.300 0.064 0.000 0.957 80 V CB 1.929 33.793 31.823 0.068 0.000 1.018 80 V HN 0.739 nan 8.190 nan 0.000 0.452 81 E N 1.203 121.402 120.200 -0.002 0.000 2.292 81 E HA 0.732 5.082 4.350 -0.000 0.000 0.272 81 E C -1.203 175.368 176.600 -0.048 0.000 0.881 81 E CA -0.779 55.608 56.400 -0.021 0.000 0.754 81 E CB 2.161 31.860 29.700 -0.003 0.000 1.201 81 E HN 0.916 nan 8.360 nan 0.000 0.425 82 A N 4.265 127.039 122.820 -0.076 0.000 2.291 82 A HA 0.554 4.874 4.320 -0.000 0.000 0.311 82 A C -0.765 176.771 177.584 -0.080 0.000 1.224 82 A CA -0.662 51.312 52.037 -0.105 0.000 0.821 82 A CB 0.593 19.487 19.000 -0.177 0.000 1.172 82 A HN 0.598 nan 8.150 nan 0.000 0.494 83 R N 2.129 122.594 120.500 -0.057 0.000 2.275 83 R HA 0.551 4.891 4.340 -0.000 0.000 0.326 83 R C -0.222 176.067 176.300 -0.018 0.000 0.973 83 R CA -0.165 55.912 56.100 -0.039 0.000 0.854 83 R CB 1.755 32.039 30.300 -0.027 0.000 1.156 83 R HN 0.725 nan 8.270 nan 0.000 0.487 84 A N 3.027 125.841 122.820 -0.010 0.000 2.290 84 A HA 0.573 4.893 4.320 -0.000 0.000 0.310 84 A C 0.063 177.713 177.584 0.110 0.000 1.202 84 A CA -0.631 51.440 52.037 0.058 0.000 0.837 84 A CB 0.806 19.832 19.000 0.043 0.000 1.139 84 A HN 0.537 nan 8.150 nan 0.000 0.509 85 V N 0.415 120.428 119.914 0.165 0.000 2.823 85 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 85 V C -0.301 175.908 176.094 0.192 0.000 1.072 85 V CA -0.865 61.523 62.300 0.148 0.000 0.937 85 V CB 1.603 33.464 31.823 0.063 0.000 1.013 85 V HN 0.930 nan 8.190 nan 0.000 0.430 86 E N 1.965 122.235 120.200 0.116 0.000 2.257 86 E HA 0.380 4.730 4.350 -0.000 0.000 0.278 86 E C 0.130 176.623 176.600 -0.177 0.000 1.049 86 E CA -0.269 56.019 56.400 -0.187 0.000 0.876 86 E CB 1.774 31.381 29.700 -0.155 0.000 1.035 86 E HN 0.687 nan 8.360 nan 0.000 0.419 87 V N 3.886 123.656 119.914 -0.239 0.000 2.795 87 V HA 0.061 4.181 4.120 -0.000 0.000 0.243 87 V C 0.408 176.418 176.094 -0.139 0.000 1.069 87 V CA 0.579 62.800 62.300 -0.131 0.000 1.089 87 V CB -0.146 31.629 31.823 -0.080 0.000 0.756 87 V HN 0.677 nan 8.190 nan 0.000 0.471 88 N N -0.280 118.294 118.700 -0.209 0.000 2.406 88 N HA 0.441 5.181 4.740 -0.000 0.000 0.283 88 N C -1.762 173.643 175.510 -0.175 0.000 1.074 88 N CA -0.445 52.517 53.050 -0.147 0.000 0.916 88 N CB 1.987 40.420 38.487 -0.090 0.000 1.639 88 N HN 0.035 nan 8.380 nan 0.000 0.485 89 L N 2.580 123.736 121.223 -0.112 0.000 2.377 89 L HA 0.658 4.998 4.340 -0.000 0.000 0.270 89 L C -0.959 175.883 176.870 -0.047 0.000 0.991 89 L CA -0.035 54.756 54.840 -0.080 0.000 0.851 89 L CB 1.028 43.050 42.059 -0.061 0.000 1.218 89 L HN 0.579 nan 8.230 nan 0.000 0.420 90 S N 3.174 118.852 115.700 -0.038 0.000 2.745 90 S HA 0.475 4.945 4.470 -0.000 0.000 0.292 90 S C 1.051 175.627 174.600 -0.040 0.000 1.133 90 S CA -0.643 57.538 58.200 -0.031 0.000 0.998 90 S CB 1.870 65.057 63.200 -0.022 0.000 1.087 90 S HN 0.725 nan 8.310 nan 0.000 0.551 91 R N 0.350 120.825 120.500 -0.041 0.000 2.083 91 R HA -0.037 4.303 4.340 -0.000 0.000 0.237 91 R C 1.231 177.473 176.300 -0.097 0.000 1.137 91 R CA 1.438 57.506 56.100 -0.054 0.000 0.951 91 R CB -0.003 30.273 30.300 -0.040 0.000 0.851 91 R HN 0.363 nan 8.270 nan 0.000 0.434 92 R N -0.336 120.097 120.500 -0.111 0.000 2.307 92 R HA 0.124 4.464 4.340 -0.000 0.000 0.200 92 R C 0.411 176.567 176.300 -0.241 0.000 0.893 92 R CA 0.790 56.752 56.100 -0.230 0.000 1.042 92 R CB 0.968 31.165 30.300 -0.172 0.000 1.059 92 R HN 0.363 nan 8.270 nan 0.000 0.530 93 T N -2.212 112.292 114.554 -0.084 0.000 2.901 93 T HA 0.857 5.207 4.350 -0.000 0.000 0.293 93 T C -0.889 173.825 174.700 0.022 0.000 1.084 93 T CA -0.871 61.227 62.100 -0.002 0.000 1.008 93 T CB 2.750 71.657 68.868 0.064 0.000 1.170 93 T HN 0.076 nan 8.240 nan 0.000 0.509 94 A N 0.929 123.805 122.820 0.093 0.000 2.520 94 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 94 A C -0.510 177.160 177.584 0.144 0.000 1.051 94 A CA -0.863 51.220 52.037 0.077 0.000 0.690 94 A CB 1.697 20.812 19.000 0.191 0.000 1.281 94 A HN 0.912 nan 8.150 nan 0.000 0.402 95 T N 1.769 116.275 114.554 -0.080 0.000 2.824 95 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 95 T C -1.427 173.153 174.700 -0.200 0.000 0.993 95 T CA 0.010 62.126 62.100 0.027 0.000 0.967 95 T CB 0.601 69.469 68.868 -0.001 0.000 0.960 95 T HN 0.416 nan 8.240 nan 0.000 0.441 96 Y N 0.936 121.371 120.300 0.225 0.000 2.536 96 Y HA 0.658 5.208 4.550 -0.000 0.000 0.347 96 Y C 0.298 176.287 175.900 0.148 0.000 1.000 96 Y CA -1.379 56.851 58.100 0.217 0.000 1.051 96 Y CB 1.700 40.392 38.460 0.387 0.000 1.259 96 Y HN 0.464 nan 8.280 nan 0.000 0.468 97 R N 1.432 122.082 120.500 0.250 0.000 2.445 97 R HA 0.810 5.150 4.340 -0.000 0.000 0.308 97 R C -2.185 174.220 176.300 0.175 0.000 0.961 97 R CA -0.594 55.609 56.100 0.172 0.000 0.862 97 R CB 1.090 31.445 30.300 0.091 0.000 1.144 97 R HN 0.574 nan 8.270 nan 0.000 0.447 98 V N 4.169 124.186 119.914 0.171 0.000 2.407 98 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 98 V C -0.489 175.624 176.094 0.032 0.000 1.018 98 V CA -0.769 61.559 62.300 0.047 0.000 0.842 98 V CB 1.518 33.242 31.823 -0.164 0.000 0.996 98 V HN 0.835 nan 8.190 nan 0.000 0.426 99 E N 3.070 123.280 120.200 0.017 0.000 2.200 99 E HA 0.430 4.780 4.350 -0.000 0.000 0.283 99 E C -0.940 175.656 176.600 -0.006 0.000 1.015 99 E CA -0.497 55.919 56.400 0.028 0.000 0.819 99 E CB 2.188 31.913 29.700 0.043 0.000 1.081 99 E HN 0.484 nan 8.360 nan 0.000 0.397 100 V N 4.977 124.888 119.914 -0.004 0.000 2.320 100 V HA 0.146 4.266 4.120 -0.000 0.000 0.265 100 V C -0.024 176.085 176.094 0.025 0.000 1.048 100 V CA -0.493 61.795 62.300 -0.021 0.000 0.865 100 V CB 0.788 32.584 31.823 -0.046 0.000 1.043 100 V HN 0.387 nan 8.190 nan 0.000 0.474 101 V N 3.793 123.719 119.914 0.020 0.000 2.630 101 V HA 0.650 4.770 4.120 -0.000 0.000 0.305 101 V C 0.232 176.349 176.094 0.039 0.000 1.046 101 V CA -0.280 62.043 62.300 0.037 0.000 0.934 101 V CB 2.054 33.894 31.823 0.029 0.000 1.003 101 V HN 0.787 nan 8.190 nan 0.000 0.451 102 S N 2.987 118.717 115.700 0.051 0.000 2.571 102 S HA 0.398 4.868 4.470 -0.000 0.000 0.238 102 S C -0.362 174.268 174.600 0.050 0.000 1.153 102 S CA -0.462 57.770 58.200 0.055 0.000 1.141 102 S CB 0.020 63.262 63.200 0.071 0.000 1.133 102 S HN 0.897 nan 8.310 nan 0.000 0.464 103 E N 2.496 122.720 120.200 0.040 0.000 2.298 103 E HA -0.177 4.173 4.350 -0.000 0.000 0.235 103 E C 0.817 177.436 176.600 0.033 0.000 1.167 103 E CA 0.627 57.048 56.400 0.035 0.000 0.708 103 E CB -1.691 28.031 29.700 0.037 0.000 1.236 103 E HN 1.474 nan 8.360 nan 0.000 0.386 104 G N -0.184 108.634 108.800 0.030 0.000 2.196 104 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.268 104 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.268 104 G C 0.177 175.097 174.900 0.033 0.000 0.975 104 G CA 1.004 46.121 45.100 0.027 0.000 0.648 104 G HN 0.160 nan 8.290 nan 0.000 0.538 105 K N -0.205 120.221 120.400 0.044 0.000 2.185 105 K HA 0.517 4.837 4.320 -0.000 0.000 0.269 105 K C -0.235 176.411 176.600 0.078 0.000 0.987 105 K CA -1.142 55.178 56.287 0.055 0.000 0.865 105 K CB 2.082 34.619 32.500 0.061 0.000 1.090 105 K HN 0.155 nan 8.250 nan 0.000 0.450 106 L N 4.895 126.174 121.223 0.094 0.000 2.363 106 L HA 0.046 4.386 4.340 -0.000 0.000 0.286 106 L C 0.805 177.822 176.870 0.245 0.000 1.106 106 L CA 0.374 55.306 54.840 0.154 0.000 0.859 106 L CB 0.405 42.556 42.059 0.153 0.000 1.223 106 L HN 0.463 nan 8.230 nan 0.000 0.446 107 V N 4.581 124.607 119.914 0.186 0.000 2.407 107 V HA 0.270 4.390 4.120 -0.000 0.000 0.245 107 V C 1.002 177.174 176.094 0.129 0.000 1.041 107 V CA 1.192 63.598 62.300 0.176 0.000 1.040 107 V CB -0.768 31.125 31.823 0.116 0.000 0.671 107 V HN 0.895 nan 8.190 nan 0.000 0.455 108 A N -0.715 122.116 122.820 0.019 0.000 2.608 108 A HA 0.722 5.042 4.320 -0.000 0.000 0.292 108 A C -1.976 175.475 177.584 -0.221 0.000 1.066 108 A CA -0.420 51.407 52.037 -0.348 0.000 0.676 108 A CB 1.625 20.423 19.000 -0.337 0.000 1.277 108 A HN 0.107 nan 8.150 nan 0.000 0.413 109 L N 1.018 122.003 121.223 -0.397 0.000 2.333 109 L HA 0.853 5.193 4.340 -0.000 0.000 0.280 109 L C -1.398 175.412 176.870 -0.099 0.000 1.004 109 L CA -0.474 54.317 54.840 -0.081 0.000 0.820 109 L CB 1.234 43.361 42.059 0.114 0.000 1.247 109 L HN 0.710 nan 8.230 nan 0.000 0.416 110 F N 3.618 123.456 119.950 -0.188 0.000 2.495 110 F HA 0.767 5.294 4.527 -0.000 0.000 0.327 110 F C -0.652 175.037 175.800 -0.185 0.000 1.103 110 F CA -0.172 57.694 58.000 -0.223 0.000 0.949 110 F CB 1.969 40.802 39.000 -0.278 0.000 1.142 110 F HN 0.499 nan 8.300 nan 0.000 0.457 111 T N 4.340 118.551 114.554 -0.571 0.000 2.841 111 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 111 T C -0.382 173.883 174.700 -0.724 0.000 0.991 111 T CA -0.763 61.111 62.100 -0.377 0.000 0.966 111 T CB 1.297 70.028 68.868 -0.230 0.000 0.962 111 T HN 0.939 nan 8.240 nan 0.000 0.438 112 G N 1.392 109.907 108.800 -0.474 0.000 2.638 112 G HA2 0.637 4.597 3.960 -0.000 0.000 0.302 112 G HA3 0.637 4.597 3.960 -0.000 0.000 0.302 112 G C -1.035 173.870 174.900 0.008 0.000 1.365 112 G CA -0.588 44.137 45.100 -0.626 0.000 0.987 112 G HN 0.601 nan 8.290 nan 0.000 0.495 113 T N 0.570 115.227 114.554 0.172 0.000 2.841 113 T HA 0.665 5.015 4.350 -0.000 0.000 0.283 113 T C 0.161 175.126 174.700 0.440 0.000 1.000 113 T CA -0.452 61.842 62.100 0.323 0.000 0.977 113 T CB 1.606 70.568 68.868 0.156 0.000 0.979 113 T HN 1.064 nan 8.240 nan 0.000 0.446 114 V N 0.602 120.765 119.914 0.415 0.000 3.046 114 V HA 0.839 4.959 4.120 -0.000 0.000 0.316 114 V C -0.995 175.254 176.094 0.259 0.000 1.104 114 V CA -1.340 61.148 62.300 0.314 0.000 1.006 114 V CB 1.791 33.721 31.823 0.178 0.000 1.058 114 V HN 0.780 nan 8.190 nan 0.000 0.440 115 F N 2.287 122.292 119.950 0.091 0.000 2.411 115 F HA 0.664 5.191 4.527 -0.000 0.000 0.352 115 F C 0.564 176.390 175.800 0.044 0.000 1.123 115 F CA -0.731 57.306 58.000 0.062 0.000 1.044 115 F CB 1.220 40.249 39.000 0.049 0.000 1.135 115 F HN 0.546 nan 8.300 nan 0.000 0.461 116 R N 7.449 127.615 120.500 -0.556 0.000 2.248 116 R HA 0.357 4.697 4.340 -0.000 0.000 0.328 116 R C -0.324 175.650 176.300 -0.543 0.000 1.067 116 R CA -0.479 55.385 56.100 -0.393 0.000 0.924 116 R CB 0.615 30.755 30.300 -0.267 0.000 1.013 116 R HN 0.701 nan 8.270 nan 0.000 0.454 117 L N 0.000 121.118 121.223 -0.175 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 117 L CB 0.000 42.114 42.059 0.091 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502