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 1j1y_1_B 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 0.000 176.337 176.300 0.061 0.000 2.045 3 D CA 0.000 54.022 54.000 0.036 0.000 0.868 3 D CB 0.000 40.818 40.800 0.030 0.000 0.688 4 P HA -0.118 nan 4.420 nan 0.000 0.216 4 P C 1.455 178.854 177.300 0.164 0.000 1.157 4 P CA 0.752 63.913 63.100 0.102 0.000 0.880 4 P CB 0.047 31.804 31.700 0.095 0.000 0.791 5 F N -0.655 119.306 119.950 0.019 0.000 2.134 5 F HA -0.133 4.390 4.527 -0.006 0.000 0.299 5 F C 2.247 178.066 175.800 0.031 0.000 1.097 5 F CA 1.425 59.442 58.000 0.029 0.000 1.264 5 F CB -0.872 38.144 39.000 0.027 0.000 1.001 5 F HN -0.195 nan 8.300 nan 0.000 0.479 6 M N -0.289 119.321 119.600 0.017 0.000 2.080 6 M HA -0.243 4.234 4.480 -0.006 0.000 0.260 6 M C 2.105 178.360 176.300 -0.074 0.000 1.068 6 M CA 1.982 57.230 55.300 -0.087 0.000 1.109 6 M CB -0.639 31.942 32.600 -0.031 0.000 1.342 6 M HN 0.139 nan 8.290 nan 0.000 0.405 7 E N 0.348 120.538 120.200 -0.016 0.000 2.077 7 E HA -0.168 4.178 4.350 -0.006 0.000 0.193 7 E C 2.063 178.662 176.600 -0.001 0.000 0.989 7 E CA 1.280 57.679 56.400 -0.001 0.000 0.800 7 E CB -0.183 29.527 29.700 0.018 0.000 0.746 7 E HN 0.515 nan 8.360 nan 0.000 0.452 8 A N 0.853 123.670 122.820 -0.005 0.000 2.019 8 A HA -0.128 4.189 4.320 -0.006 0.000 0.219 8 A C 1.999 179.582 177.584 -0.001 0.000 1.164 8 A CA 1.013 53.055 52.037 0.008 0.000 0.644 8 A CB -0.336 18.698 19.000 0.056 0.000 0.805 8 A HN 0.158 nan 8.150 nan 0.000 0.449 9 L N -1.439 119.737 121.223 -0.079 0.000 2.592 9 L HA 0.220 4.556 4.340 -0.006 0.000 0.227 9 L C 1.549 178.516 176.870 0.162 0.000 1.127 9 L CA 0.445 55.310 54.840 0.042 0.000 0.884 9 L CB -0.110 41.828 42.059 -0.200 0.000 1.065 9 L HN 0.562 nan 8.230 nan 0.000 0.457 10 G N 0.887 109.733 108.800 0.078 0.000 2.147 10 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.244 10 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.244 10 G C 0.187 175.128 174.900 0.068 0.000 1.005 10 G CA -0.124 45.027 45.100 0.085 0.000 0.713 10 G HN 0.242 nan 8.290 nan 0.000 0.515 11 L N -0.244 120.990 121.223 0.018 0.000 2.371 11 L HA 0.572 4.908 4.340 -0.006 0.000 0.272 11 L C 0.447 177.310 176.870 -0.013 0.000 1.124 11 L CA -0.340 54.492 54.840 -0.013 0.000 0.816 11 L CB 0.892 42.901 42.059 -0.084 0.000 1.129 11 L HN -0.089 nan 8.230 nan 0.000 0.448 12 K N 1.918 122.312 120.400 -0.010 0.000 2.371 12 K HA 0.457 4.774 4.320 -0.006 0.000 0.251 12 K C -1.098 175.493 176.600 -0.016 0.000 0.934 12 K CA -0.768 55.515 56.287 -0.008 0.000 0.798 12 K CB 2.695 35.198 32.500 0.006 0.000 1.204 12 K HN 0.210 nan 8.250 nan 0.000 0.427 13 V N 4.902 124.806 119.914 -0.018 0.000 2.432 13 V HA 0.154 4.271 4.120 -0.006 0.000 0.271 13 V C 1.443 177.538 176.094 0.001 0.000 1.046 13 V CA -0.066 62.222 62.300 -0.020 0.000 0.945 13 V CB 0.478 32.280 31.823 -0.034 0.000 0.992 13 V HN 0.630 nan 8.190 nan 0.000 0.471 14 L N 3.390 124.626 121.223 0.022 0.000 2.515 14 L HA 0.333 4.669 4.340 -0.006 0.000 0.223 14 L C 0.502 177.439 176.870 0.112 0.000 1.079 14 L CA 0.362 55.232 54.840 0.050 0.000 0.857 14 L CB 0.116 42.202 42.059 0.046 0.000 1.050 14 L HN 0.755 nan 8.230 nan 0.000 0.476 15 H N -0.189 118.870 119.070 -0.018 0.000 2.974 15 H HA 0.658 5.211 4.556 -0.006 0.000 0.366 15 H C -1.772 173.545 175.328 -0.020 0.000 1.155 15 H CA -0.910 55.130 56.048 -0.014 0.000 1.186 15 H CB 2.014 31.770 29.762 -0.010 0.000 1.799 15 H HN -0.165 nan 8.280 nan 0.000 0.541 16 L N 3.854 124.678 121.223 -0.666 0.000 2.526 16 L HA 0.886 5.223 4.340 -0.006 0.000 0.263 16 L C -1.700 174.851 176.870 -0.532 0.000 0.943 16 L CA 0.352 54.896 54.840 -0.493 0.000 0.859 16 L CB 1.588 43.514 42.059 -0.222 0.000 1.313 16 L HN 0.980 nan 8.230 nan 0.000 0.406 17 A N 4.132 126.728 122.820 -0.374 0.000 2.566 17 A HA 0.830 5.147 4.320 -0.006 0.000 0.290 17 A C -3.048 174.487 177.584 -0.081 0.000 1.071 17 A CA -1.163 50.764 52.037 -0.184 0.000 0.658 17 A CB 1.100 20.031 19.000 -0.115 0.000 1.285 17 A HN 0.456 nan 8.150 nan 0.000 0.427 18 P HA 0.291 nan 4.420 nan 0.000 0.258 18 P C 1.000 178.323 177.300 0.039 0.000 1.187 18 P CA 2.463 65.564 63.100 0.002 0.000 0.767 18 P CB 0.342 32.048 31.700 0.010 0.000 0.770 19 G N 2.350 111.188 108.800 0.063 0.000 2.162 19 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.260 19 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.260 19 G C -0.106 174.902 174.900 0.181 0.000 0.976 19 G CA 0.397 45.596 45.100 0.165 0.000 0.655 19 G HN 0.645 nan 8.290 nan 0.000 0.533 20 E N -1.558 118.686 120.200 0.074 0.000 2.433 20 E HA 0.827 5.174 4.350 -0.006 0.000 0.278 20 E C -0.561 176.022 176.600 -0.027 0.000 0.976 20 E CA -0.796 55.653 56.400 0.081 0.000 0.793 20 E CB 1.826 31.621 29.700 0.157 0.000 1.311 20 E HN 1.587 nan 8.360 nan 0.000 0.460 21 A N 0.636 123.472 122.820 0.027 0.000 2.594 21 A HA 0.545 4.861 4.320 -0.006 0.000 0.296 21 A C -1.737 175.881 177.584 0.056 0.000 1.056 21 A CA -0.674 51.347 52.037 -0.028 0.000 0.693 21 A CB 1.771 20.713 19.000 -0.097 0.000 1.278 21 A HN 0.355 nan 8.150 nan 0.000 0.408 22 V N 1.378 121.336 119.914 0.072 0.000 2.531 22 V HA 0.633 4.749 4.120 -0.006 0.000 0.301 22 V C -0.581 175.517 176.094 0.007 0.000 1.034 22 V CA -0.559 61.776 62.300 0.057 0.000 0.865 22 V CB 1.620 33.505 31.823 0.103 0.000 0.995 22 V HN 0.827 nan 8.190 nan 0.000 0.424 23 V N 3.640 123.533 119.914 -0.034 0.000 2.604 23 V HA 0.913 5.029 4.120 -0.006 0.000 0.305 23 V C 0.191 176.255 176.094 -0.050 0.000 1.043 23 V CA -0.393 61.874 62.300 -0.054 0.000 0.888 23 V CB 1.878 33.641 31.823 -0.099 0.000 0.995 23 V HN 1.023 nan 8.190 nan 0.000 0.429 24 A N 2.931 125.733 122.820 -0.029 0.000 2.380 24 A HA 1.051 5.367 4.320 -0.006 0.000 0.315 24 A C -0.031 177.558 177.584 0.009 0.000 1.101 24 A CA -0.085 51.947 52.037 -0.008 0.000 0.771 24 A CB 2.066 21.074 19.000 0.013 0.000 1.287 24 A HN 1.348 nan 8.150 nan 0.000 0.436 25 G N -0.484 108.347 108.800 0.052 0.000 2.623 25 G HA2 0.549 4.505 3.960 -0.006 0.000 0.290 25 G HA3 0.549 4.505 3.960 -0.006 0.000 0.290 25 G C -1.654 173.373 174.900 0.212 0.000 1.437 25 G CA -0.369 44.817 45.100 0.144 0.000 0.798 25 G HN 0.854 nan 8.290 nan 0.000 0.488 26 E N -0.376 119.978 120.200 0.257 0.000 2.238 26 E HA 0.542 4.889 4.350 -0.006 0.000 0.267 26 E C -0.823 175.883 176.600 0.176 0.000 0.887 26 E CA -0.747 55.766 56.400 0.188 0.000 0.769 26 E CB 2.414 32.173 29.700 0.100 0.000 1.187 26 E HN 0.239 nan 8.360 nan 0.000 0.416 27 V N 5.176 125.148 119.914 0.097 0.000 2.381 27 V HA 0.180 4.297 4.120 -0.006 0.000 0.257 27 V C 0.505 176.544 176.094 -0.092 0.000 1.057 27 V CA 0.162 62.418 62.300 -0.073 0.000 1.013 27 V CB -0.185 31.642 31.823 0.006 0.000 1.069 27 V HN 0.619 nan 8.190 nan 0.000 0.484 28 R N 3.383 123.764 120.500 -0.199 0.000 2.549 28 R HA 0.571 4.908 4.340 -0.006 0.000 0.259 28 R C 1.612 177.703 176.300 -0.349 0.000 1.095 28 R CA -0.139 55.750 56.100 -0.351 0.000 1.148 28 R CB 0.513 30.470 30.300 -0.572 0.000 1.181 28 R HN 0.615 nan 8.270 nan 0.000 0.571 29 A N 1.194 123.858 122.820 -0.261 0.000 1.978 29 A HA -0.180 4.136 4.320 -0.006 0.000 0.220 29 A C 1.233 178.694 177.584 -0.206 0.000 1.170 29 A CA 1.948 53.877 52.037 -0.180 0.000 0.636 29 A CB -0.525 18.398 19.000 -0.129 0.000 0.810 29 A HN 0.848 nan 8.150 nan 0.000 0.448 30 D N -1.628 118.571 120.400 -0.335 0.000 2.319 30 D HA -0.034 4.602 4.640 -0.006 0.000 0.230 30 D C 0.673 176.854 176.300 -0.199 0.000 1.094 30 D CA 0.486 54.331 54.000 -0.259 0.000 0.856 30 D CB -0.811 39.848 40.800 -0.236 0.000 0.915 30 D HN 0.747 nan 8.370 nan 0.000 0.517 31 H N -0.634 118.311 119.070 -0.210 0.000 2.755 31 H HA 0.322 4.874 4.556 -0.006 0.000 0.273 31 H C 0.398 175.658 175.328 -0.113 0.000 1.055 31 H CA -0.539 55.338 56.048 -0.285 0.000 1.191 31 H CB 1.036 30.299 29.762 -0.832 0.000 1.536 31 H HN -0.043 nan 8.280 nan 0.000 0.529 32 L N 2.014 123.255 121.223 0.031 0.000 2.399 32 L HA 0.166 4.502 4.340 -0.006 0.000 0.266 32 L C 0.340 177.280 176.870 0.117 0.000 1.114 32 L CA -0.915 53.964 54.840 0.066 0.000 0.804 32 L CB 0.668 42.737 42.059 0.016 0.000 1.146 32 L HN 0.340 nan 8.230 nan 0.000 0.451 33 N N 1.009 119.787 118.700 0.129 0.000 2.448 33 N HA 0.229 4.966 4.740 -0.006 0.000 0.274 33 N C 0.721 176.227 175.510 -0.007 0.000 1.239 33 N CA -0.881 52.240 53.050 0.119 0.000 0.982 33 N CB 0.332 38.843 38.487 0.041 0.000 1.199 33 N HN 0.655 nan 8.380 nan 0.000 0.576 34 L N -3.425 117.721 121.223 -0.128 0.000 2.353 34 L HA 0.004 4.340 4.340 -0.006 0.000 0.220 34 L C 0.937 177.679 176.870 -0.213 0.000 1.133 34 L CA 1.296 56.016 54.840 -0.198 0.000 0.798 34 L CB -0.671 41.220 42.059 -0.280 0.000 0.922 34 L HN 0.460 nan 8.230 nan 0.000 0.445 35 H N 0.985 120.056 119.070 0.001 0.000 2.548 35 H HA 0.212 4.765 4.556 -0.006 0.000 0.268 35 H C 1.875 177.202 175.328 -0.001 0.000 0.975 35 H CA 0.744 56.788 56.048 -0.007 0.000 1.195 35 H CB 0.638 30.387 29.762 -0.022 0.000 1.397 35 H HN 0.609 nan 8.280 nan 0.000 0.572 36 G N 1.140 109.993 108.800 0.089 0.000 2.176 36 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.232 36 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.232 36 G C 0.666 175.601 174.900 0.058 0.000 0.986 36 G CA 0.485 45.620 45.100 0.058 0.000 0.643 36 G HN 0.615 nan 8.290 nan 0.000 0.522 37 T N -1.746 112.854 114.554 0.078 0.000 2.938 37 T HA 0.835 5.181 4.350 -0.006 0.000 0.285 37 T C 0.582 175.332 174.700 0.083 0.000 1.028 37 T CA 0.319 62.460 62.100 0.069 0.000 1.005 37 T CB 1.898 70.802 68.868 0.059 0.000 1.157 37 T HN 1.767 nan 8.240 nan 0.000 0.550 38 A N 1.751 124.631 122.820 0.100 0.000 2.548 38 A HA 0.188 4.505 4.320 -0.006 0.000 0.247 38 A C 0.562 178.256 177.584 0.182 0.000 1.067 38 A CA -0.161 51.971 52.037 0.159 0.000 0.757 38 A CB -0.749 18.385 19.000 0.224 0.000 0.996 38 A HN 0.921 nan 8.150 nan 0.000 0.504 39 H N 2.255 121.406 119.070 0.136 0.000 2.815 39 H HA 0.094 4.646 4.556 -0.006 0.000 0.350 39 H C 1.609 177.026 175.328 0.148 0.000 1.080 39 H CA 1.135 57.255 56.048 0.118 0.000 1.433 39 H CB 1.086 30.927 29.762 0.131 0.000 1.432 39 H HN 0.694 nan 8.280 nan 0.000 0.592 40 G N 3.084 111.841 108.800 -0.072 0.000 2.450 40 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.220 40 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.220 40 G C 1.626 176.775 174.900 0.415 0.000 1.130 40 G CA 0.591 45.711 45.100 0.034 0.000 0.760 40 G HN 0.710 nan 8.290 nan 0.000 0.557 41 G N 0.088 109.278 108.800 0.649 0.000 2.443 41 G HA2 -0.106 3.850 3.960 -0.006 0.000 0.219 41 G HA3 -0.106 3.850 3.960 -0.006 0.000 0.219 41 G C 1.513 176.648 174.900 0.393 0.000 1.131 41 G CA 0.768 46.149 45.100 0.468 0.000 0.775 41 G HN 0.371 nan 8.290 nan 0.000 0.547 42 F N 1.206 121.297 119.950 0.235 0.000 2.128 42 F HA 0.148 4.672 4.527 -0.005 0.000 0.295 42 F C 2.382 178.233 175.800 0.084 0.000 1.100 42 F CA 0.895 58.928 58.000 0.055 0.000 1.260 42 F CB -0.247 38.730 39.000 -0.038 0.000 1.009 42 F HN 0.018 nan 8.300 nan 0.000 0.476 43 L N -0.927 120.349 121.223 0.087 0.000 2.083 43 L HA -0.246 4.090 4.340 -0.006 0.000 0.209 43 L C 2.393 179.258 176.870 -0.008 0.000 1.083 43 L CA 1.672 56.506 54.840 -0.010 0.000 0.752 43 L CB -1.036 41.173 42.059 0.250 0.000 0.899 43 L HN 0.260 nan 8.230 nan 0.000 0.433 44 Y N 0.733 121.071 120.300 0.063 0.000 2.200 44 Y HA -0.211 4.335 4.550 -0.007 0.000 0.290 44 Y C 2.512 178.403 175.900 -0.014 0.000 1.137 44 Y CA 1.160 59.306 58.100 0.076 0.000 1.163 44 Y CB -0.205 38.372 38.460 0.195 0.000 0.988 44 Y HN 0.089 nan 8.280 nan 0.000 0.518 45 A N 0.181 123.107 122.820 0.176 0.000 1.940 45 A HA -0.209 4.107 4.320 -0.006 0.000 0.219 45 A C 2.190 179.654 177.584 -0.201 0.000 1.176 45 A CA 1.807 53.898 52.037 0.089 0.000 0.631 45 A CB -1.226 17.834 19.000 0.101 0.000 0.814 45 A HN 0.581 nan 8.150 nan 0.000 0.446 46 L N -0.330 120.655 121.223 -0.396 0.000 1.994 46 L HA -0.059 4.278 4.340 -0.006 0.000 0.208 46 L C 2.690 179.337 176.870 -0.372 0.000 1.071 46 L CA 2.345 56.933 54.840 -0.421 0.000 0.745 46 L CB -0.712 41.037 42.059 -0.515 0.000 0.892 46 L HN 0.320 nan 8.230 nan 0.000 0.431 47 A N -0.846 121.703 122.820 -0.452 0.000 1.902 47 A HA -0.284 4.032 4.320 -0.006 0.000 0.217 47 A C 2.084 179.098 177.584 -0.951 0.000 1.181 47 A CA 1.924 53.561 52.037 -0.667 0.000 0.623 47 A CB -1.114 17.452 19.000 -0.723 0.000 0.818 47 A HN 0.614 nan 8.150 nan 0.000 0.443 48 D N -0.671 119.188 120.400 -0.901 0.000 2.144 48 D HA -0.097 4.539 4.640 -0.006 0.000 0.199 48 D C 2.070 178.251 176.300 -0.198 0.000 0.984 48 D CA 1.571 55.230 54.000 -0.568 0.000 0.834 48 D CB 0.033 40.669 40.800 -0.272 0.000 0.955 48 D HN 0.354 nan 8.370 nan 0.000 0.465 49 S N -0.494 115.086 115.700 -0.201 0.000 2.368 49 S HA -0.100 4.366 4.470 -0.006 0.000 0.224 49 S C 2.065 176.569 174.600 -0.160 0.000 1.029 49 S CA 0.949 59.071 58.200 -0.129 0.000 0.988 49 S CB -0.364 62.764 63.200 -0.119 0.000 0.838 49 S HN 0.460 nan 8.310 nan 0.000 0.462 50 A N 1.115 123.814 122.820 -0.202 0.000 1.898 50 A HA -0.046 4.270 4.320 -0.006 0.000 0.216 50 A C 1.894 179.379 177.584 -0.164 0.000 1.181 50 A CA 1.378 53.315 52.037 -0.168 0.000 0.620 50 A CB -0.839 18.064 19.000 -0.162 0.000 0.819 50 A HN 0.515 nan 8.150 nan 0.000 0.442 51 F N 1.331 121.046 119.950 -0.391 0.000 2.095 51 F HA -0.086 4.438 4.527 -0.005 0.000 0.298 51 F C 2.407 178.003 175.800 -0.339 0.000 1.104 51 F CA 1.225 59.004 58.000 -0.370 0.000 1.232 51 F CB -0.679 38.070 39.000 -0.418 0.000 0.987 51 F HN 0.235 nan 8.300 nan 0.000 0.475 52 A N 0.979 123.542 122.820 -0.430 0.000 1.902 52 A HA -0.109 4.207 4.320 -0.006 0.000 0.217 52 A C 2.366 179.723 177.584 -0.378 0.000 1.181 52 A CA 1.861 53.611 52.037 -0.479 0.000 0.623 52 A CB -1.217 17.650 19.000 -0.221 0.000 0.818 52 A HN 0.520 nan 8.150 nan 0.000 0.443 53 L N -0.907 120.154 121.223 -0.270 0.000 2.027 53 L HA -0.165 4.171 4.340 -0.006 0.000 0.206 53 L C 3.126 179.847 176.870 -0.249 0.000 1.074 53 L CA 1.052 55.764 54.840 -0.213 0.000 0.745 53 L CB -0.624 41.342 42.059 -0.155 0.000 0.898 53 L HN 0.438 nan 8.230 nan 0.000 0.433 54 A N 0.400 123.038 122.820 -0.303 0.000 1.877 54 A HA -0.226 4.090 4.320 -0.006 0.000 0.216 54 A C 2.547 179.868 177.584 -0.439 0.000 1.186 54 A CA 2.119 53.975 52.037 -0.301 0.000 0.620 54 A CB -0.787 18.055 19.000 -0.263 0.000 0.822 54 A HN 0.521 nan 8.150 nan 0.000 0.443 55 S N 0.228 115.444 115.700 -0.807 0.000 2.382 55 S HA -0.155 4.312 4.470 -0.006 0.000 0.228 55 S C 1.567 176.002 174.600 -0.276 0.000 1.027 55 S CA 1.292 59.077 58.200 -0.691 0.000 0.991 55 S CB -0.691 61.994 63.200 -0.859 0.000 0.823 55 S HN 0.594 nan 8.310 nan 0.000 0.469 56 N N 1.735 120.273 118.700 -0.270 0.000 2.550 56 N HA -0.028 4.709 4.740 -0.006 0.000 0.186 56 N C 1.555 177.004 175.510 -0.101 0.000 1.110 56 N CA 1.409 54.366 53.050 -0.156 0.000 0.912 56 N CB -0.343 38.053 38.487 -0.151 0.000 0.968 56 N HN 0.837 nan 8.380 nan 0.000 0.448 57 T N -1.650 112.843 114.554 -0.100 0.000 3.072 57 T HA 0.068 4.414 4.350 -0.006 0.000 0.266 57 T C 1.518 176.202 174.700 -0.027 0.000 1.127 57 T CA 0.492 62.556 62.100 -0.061 0.000 1.107 57 T CB 0.147 68.981 68.868 -0.056 0.000 0.910 57 T HN -0.027 nan 8.240 nan 0.000 0.513 58 R N 1.321 121.812 120.500 -0.014 0.000 2.334 58 R HA 0.498 4.834 4.340 -0.006 0.000 0.216 58 R C 1.284 177.582 176.300 -0.004 0.000 0.905 58 R CA 0.504 56.610 56.100 0.010 0.000 1.064 58 R CB 0.016 30.347 30.300 0.052 0.000 1.046 58 R HN 0.626 nan 8.270 nan 0.000 0.508 59 G N 1.155 109.943 108.800 -0.019 0.000 2.381 59 G HA2 -0.102 3.854 3.960 -0.006 0.000 0.672 59 G HA3 -0.102 3.854 3.960 -0.006 0.000 0.672 59 G C -3.011 171.876 174.900 -0.021 0.000 1.324 59 G CA -1.331 43.759 45.100 -0.016 0.000 0.975 59 G HN -0.167 nan 8.290 nan 0.000 0.593 60 P HA 0.414 nan 4.420 nan 0.000 0.261 60 P C -0.045 177.263 177.300 0.013 0.000 1.183 60 P CA 1.291 64.389 63.100 -0.003 0.000 0.761 60 P CB 0.906 32.615 31.700 0.014 0.000 0.785 61 A N 3.135 125.952 122.820 -0.005 0.000 2.488 61 A HA 0.595 4.911 4.320 -0.006 0.000 0.298 61 A C -1.354 176.236 177.584 0.010 0.000 1.044 61 A CA -0.666 51.382 52.037 0.020 0.000 0.693 61 A CB 1.660 20.641 19.000 -0.031 0.000 1.272 61 A HN 0.404 nan 8.150 nan 0.000 0.402 62 V N 2.129 122.098 119.914 0.093 0.000 2.555 62 V HA 0.762 4.878 4.120 -0.006 0.000 0.302 62 V C 0.548 176.730 176.094 0.146 0.000 1.038 62 V CA -0.021 62.330 62.300 0.083 0.000 0.887 62 V CB 1.425 33.294 31.823 0.075 0.000 0.991 62 V HN 1.896 nan 8.190 nan 0.000 0.434 63 A N 6.111 129.029 122.820 0.164 0.000 2.511 63 A HA 0.471 4.788 4.320 -0.006 0.000 0.242 63 A C 0.537 178.267 177.584 0.243 0.000 1.069 63 A CA 0.151 52.379 52.037 0.317 0.000 0.763 63 A CB 0.290 19.574 19.000 0.473 0.000 1.001 63 A HN 1.001 nan 8.150 nan 0.000 0.498 64 L N 1.398 122.772 121.223 0.252 0.000 2.453 64 L HA 0.245 4.581 4.340 -0.006 0.000 0.190 64 L C 1.062 178.008 176.870 0.125 0.000 1.093 64 L CA 0.700 55.641 54.840 0.169 0.000 0.834 64 L CB 0.065 42.232 42.059 0.179 0.000 1.090 64 L HN 0.665 nan 8.230 nan 0.000 0.489 65 S N -1.056 114.712 115.700 0.112 0.000 2.548 65 S HA 0.592 5.058 4.470 -0.006 0.000 0.276 65 S C -1.213 173.350 174.600 -0.063 0.000 1.129 65 S CA -0.647 57.572 58.200 0.032 0.000 0.931 65 S CB 1.391 64.598 63.200 0.012 0.000 1.068 65 S HN 0.191 nan 8.310 nan 0.000 0.480 66 C N 3.462 122.686 119.300 -0.126 0.000 2.797 66 C HA 0.753 5.209 4.460 -0.006 0.000 0.306 66 C C -0.316 174.470 174.990 -0.341 0.000 1.207 66 C CA -0.926 57.853 59.018 -0.399 0.000 1.507 66 C CB 1.595 29.097 27.740 -0.398 0.000 2.028 66 C HN 0.988 nan 8.230 nan 0.000 0.475 67 R N 1.892 122.067 120.500 -0.541 0.000 2.670 67 R HA 0.805 5.141 4.340 -0.006 0.000 0.289 67 R C -1.406 174.652 176.300 -0.404 0.000 0.965 67 R CA -0.533 55.367 56.100 -0.334 0.000 0.899 67 R CB 1.509 31.662 30.300 -0.245 0.000 1.173 67 R HN 0.762 nan 8.270 nan 0.000 0.456 68 M N 3.372 122.840 119.600 -0.221 0.000 2.197 68 M HA 0.371 4.848 4.480 -0.006 0.000 0.301 68 M C -1.910 174.139 176.300 -0.419 0.000 0.987 68 M CA -0.277 54.849 55.300 -0.290 0.000 0.921 68 M CB 1.873 34.399 32.600 -0.123 0.000 1.569 68 M HN 0.479 nan 8.290 nan 0.000 0.431 69 D N 4.543 124.635 120.400 -0.512 0.000 2.344 69 D HA 0.271 4.907 4.640 -0.006 0.000 0.239 69 D C -1.446 174.294 176.300 -0.933 0.000 1.064 69 D CA 0.147 53.843 54.000 -0.507 0.000 0.829 69 D CB 0.986 41.617 40.800 -0.281 0.000 1.129 69 D HN 0.516 nan 8.370 nan 0.000 0.506 70 Y N 1.529 121.570 120.300 -0.431 0.000 2.326 70 Y HA 0.189 4.736 4.550 -0.005 0.000 0.337 70 Y C 0.773 176.497 175.900 -0.292 0.000 1.023 70 Y CA -0.664 57.205 58.100 -0.386 0.000 1.143 70 Y CB 0.719 39.102 38.460 -0.128 0.000 1.183 70 Y HN 0.304 nan 8.280 nan 0.000 0.485 71 F N 0.180 120.231 119.950 0.167 0.000 2.592 71 F HA 0.321 4.844 4.527 -0.006 0.000 0.280 71 F C 0.774 176.628 175.800 0.090 0.000 1.083 71 F CA -0.273 57.788 58.000 0.102 0.000 1.365 71 F CB 0.369 39.407 39.000 0.063 0.000 1.100 71 F HN 0.259 nan 8.300 nan 0.000 0.633 72 R N 0.547 121.205 120.500 0.263 0.000 2.584 72 R HA 0.447 4.783 4.340 -0.006 0.000 0.276 72 R C -3.093 173.286 176.300 0.132 0.000 1.046 72 R CA -1.693 54.510 56.100 0.170 0.000 0.906 72 R CB 1.827 32.219 30.300 0.153 0.000 1.215 72 R HN -0.196 nan 8.270 nan 0.000 0.449 73 P HA 0.191 nan 4.420 nan 0.000 0.275 73 P C -1.008 176.340 177.300 0.081 0.000 1.227 73 P CA -0.232 62.908 63.100 0.068 0.000 0.781 73 P CB 0.644 32.365 31.700 0.035 0.000 0.906 74 L N 1.762 123.039 121.223 0.091 0.000 2.329 74 L HA 0.630 4.966 4.340 -0.006 0.000 0.279 74 L C 1.003 177.919 176.870 0.078 0.000 1.014 74 L CA -0.668 54.229 54.840 0.095 0.000 0.814 74 L CB 1.842 43.978 42.059 0.129 0.000 1.257 74 L HN 0.461 nan 8.230 nan 0.000 0.424 75 G N 0.939 109.777 108.800 0.063 0.000 2.522 75 G HA2 0.577 4.534 3.960 -0.006 0.000 0.304 75 G HA3 0.577 4.534 3.960 -0.006 0.000 0.304 75 G C -0.295 174.629 174.900 0.039 0.000 1.210 75 G CA -0.495 44.633 45.100 0.046 0.000 0.960 75 G HN 0.758 nan 8.290 nan 0.000 0.497 76 A N -1.152 121.681 122.820 0.021 0.000 2.540 76 A HA 0.507 4.823 4.320 -0.006 0.000 0.239 76 A C 1.581 179.168 177.584 0.006 0.000 1.061 76 A CA 1.307 53.345 52.037 0.001 0.000 0.758 76 A CB -0.376 18.616 19.000 -0.014 0.000 0.991 76 A HN 2.558 nan 8.150 nan 0.000 0.502 77 G N 0.773 109.575 108.800 0.003 0.000 2.195 77 G HA2 0.147 4.103 3.960 -0.006 0.000 0.246 77 G HA3 0.147 4.103 3.960 -0.006 0.000 0.246 77 G C 0.664 175.586 174.900 0.038 0.000 0.984 77 G CA 0.404 45.512 45.100 0.013 0.000 0.633 77 G HN 2.273 nan 8.290 nan 0.000 0.525 78 A N 0.167 123.019 122.820 0.054 0.000 2.540 78 A HA 0.584 4.900 4.320 -0.006 0.000 0.239 78 A C 0.716 178.357 177.584 0.094 0.000 1.061 78 A CA 1.230 53.311 52.037 0.074 0.000 0.758 78 A CB 0.166 19.222 19.000 0.092 0.000 0.991 78 A HN 1.387 nan 8.150 nan 0.000 0.502 79 R N 1.995 122.544 120.500 0.081 0.000 2.265 79 R HA 0.546 4.883 4.340 -0.006 0.000 0.319 79 R C -1.112 175.241 176.300 0.088 0.000 1.006 79 R CA -0.141 56.009 56.100 0.083 0.000 0.880 79 R CB 1.078 31.413 30.300 0.058 0.000 1.077 79 R HN 0.748 nan 8.270 nan 0.000 0.454 80 V N 3.451 123.424 119.914 0.100 0.000 2.735 80 V HA 0.533 4.649 4.120 -0.006 0.000 0.310 80 V C -1.222 174.891 176.094 0.032 0.000 1.061 80 V CA -0.533 61.811 62.300 0.074 0.000 0.913 80 V CB 2.102 33.983 31.823 0.097 0.000 1.005 80 V HN 0.994 nan 8.190 nan 0.000 0.428 81 E N 4.045 124.254 120.200 0.014 0.000 2.234 81 E HA 0.745 5.092 4.350 -0.006 0.000 0.266 81 E C -0.949 175.636 176.600 -0.026 0.000 0.877 81 E CA -0.784 55.613 56.400 -0.006 0.000 0.758 81 E CB 2.179 31.884 29.700 0.007 0.000 1.170 81 E HN 0.924 nan 8.360 nan 0.000 0.415 82 A N 3.307 126.093 122.820 -0.055 0.000 2.273 82 A HA 0.591 4.907 4.320 -0.006 0.000 0.315 82 A C -0.695 176.861 177.584 -0.048 0.000 1.256 82 A CA -0.763 51.227 52.037 -0.079 0.000 0.851 82 A CB 0.459 19.363 19.000 -0.160 0.000 1.172 82 A HN 0.476 nan 8.150 nan 0.000 0.508 83 R N 1.685 122.175 120.500 -0.016 0.000 2.265 83 R HA 0.607 4.943 4.340 -0.006 0.000 0.328 83 R C -0.090 176.233 176.300 0.038 0.000 0.969 83 R CA 0.019 56.131 56.100 0.020 0.000 0.832 83 R CB 1.593 31.911 30.300 0.030 0.000 1.139 83 R HN 0.755 nan 8.270 nan 0.000 0.457 84 A N 2.817 125.670 122.820 0.054 0.000 2.290 84 A HA 0.626 4.943 4.320 -0.006 0.000 0.310 84 A C -0.221 177.467 177.584 0.174 0.000 1.202 84 A CA -0.648 51.454 52.037 0.108 0.000 0.837 84 A CB 0.668 19.706 19.000 0.063 0.000 1.139 84 A HN 0.582 nan 8.150 nan 0.000 0.509 85 V N 0.410 120.457 119.914 0.223 0.000 2.789 85 V HA 0.601 4.717 4.120 -0.006 0.000 0.311 85 V C -0.335 175.888 176.094 0.214 0.000 1.073 85 V CA -0.851 61.566 62.300 0.195 0.000 0.921 85 V CB 1.544 33.432 31.823 0.110 0.000 1.009 85 V HN 0.930 nan 8.190 nan 0.000 0.426 86 E N 2.087 122.360 120.200 0.121 0.000 2.257 86 E HA 0.397 4.743 4.350 -0.006 0.000 0.278 86 E C 0.101 176.591 176.600 -0.183 0.000 1.049 86 E CA -0.252 56.024 56.400 -0.205 0.000 0.876 86 E CB 1.813 31.436 29.700 -0.128 0.000 1.035 86 E HN 0.684 nan 8.360 nan 0.000 0.419 87 V N 3.889 123.646 119.914 -0.262 0.000 2.795 87 V HA 0.067 4.183 4.120 -0.006 0.000 0.243 87 V C 0.397 176.405 176.094 -0.143 0.000 1.069 87 V CA 0.573 62.789 62.300 -0.139 0.000 1.089 87 V CB -0.035 31.734 31.823 -0.090 0.000 0.756 87 V HN 0.664 nan 8.190 nan 0.000 0.471 88 N N -0.354 118.220 118.700 -0.210 0.000 2.324 88 N HA 0.487 5.223 4.740 -0.006 0.000 0.285 88 N C -1.763 173.644 175.510 -0.172 0.000 1.076 88 N CA -0.443 52.520 53.050 -0.146 0.000 0.864 88 N CB 2.080 40.511 38.487 -0.094 0.000 1.632 88 N HN 0.040 nan 8.380 nan 0.000 0.478 89 L N 2.350 123.508 121.223 -0.109 0.000 2.415 89 L HA 0.660 4.996 4.340 -0.006 0.000 0.268 89 L C -1.071 175.767 176.870 -0.053 0.000 0.984 89 L CA -0.023 54.770 54.840 -0.078 0.000 0.853 89 L CB 1.091 43.116 42.059 -0.057 0.000 1.215 89 L HN 0.584 nan 8.230 nan 0.000 0.419 90 S N 3.222 118.891 115.700 -0.052 0.000 2.767 90 S HA 0.509 4.975 4.470 -0.006 0.000 0.300 90 S C 0.986 175.549 174.600 -0.063 0.000 1.123 90 S CA -0.677 57.491 58.200 -0.053 0.000 0.992 90 S CB 1.888 65.054 63.200 -0.057 0.000 1.138 90 S HN 0.706 nan 8.310 nan 0.000 0.550 91 R N 0.142 120.601 120.500 -0.069 0.000 2.075 91 R HA 0.071 4.407 4.340 -0.006 0.000 0.232 91 R C 1.315 177.535 176.300 -0.134 0.000 1.126 91 R CA 1.153 57.206 56.100 -0.079 0.000 0.963 91 R CB 0.032 30.294 30.300 -0.064 0.000 0.858 91 R HN 0.341 nan 8.270 nan 0.000 0.435 92 R N -0.315 120.072 120.500 -0.188 0.000 2.335 92 R HA 0.113 4.449 4.340 -0.006 0.000 0.210 92 R C 0.255 176.290 176.300 -0.441 0.000 0.892 92 R CA 0.728 56.601 56.100 -0.379 0.000 1.048 92 R CB 1.211 31.273 30.300 -0.397 0.000 1.067 92 R HN 0.322 nan 8.270 nan 0.000 0.524 93 T N -2.603 111.824 114.554 -0.212 0.000 2.864 93 T HA 0.833 5.179 4.350 -0.006 0.000 0.299 93 T C -1.081 173.604 174.700 -0.025 0.000 1.166 93 T CA -0.820 61.217 62.100 -0.106 0.000 1.007 93 T CB 2.659 71.498 68.868 -0.048 0.000 1.219 93 T HN 0.059 nan 8.240 nan 0.000 0.506 94 A N 0.701 123.556 122.820 0.058 0.000 2.594 94 A HA 0.829 5.145 4.320 -0.006 0.000 0.295 94 A C -0.595 177.058 177.584 0.115 0.000 1.071 94 A CA -0.871 51.197 52.037 0.053 0.000 0.685 94 A CB 1.746 20.832 19.000 0.145 0.000 1.285 94 A HN 0.963 nan 8.150 nan 0.000 0.405 95 T N 1.162 115.657 114.554 -0.098 0.000 2.876 95 T HA 0.695 5.042 4.350 -0.006 0.000 0.289 95 T C -1.572 172.962 174.700 -0.277 0.000 1.014 95 T CA -0.022 62.078 62.100 -0.000 0.000 0.986 95 T CB 0.769 69.629 68.868 -0.013 0.000 1.021 95 T HN 0.422 nan 8.240 nan 0.000 0.458 96 Y N 0.805 121.236 120.300 0.218 0.000 2.545 96 Y HA 0.652 5.196 4.550 -0.010 0.000 0.348 96 Y C 0.219 176.217 175.900 0.163 0.000 1.002 96 Y CA -1.321 56.909 58.100 0.217 0.000 1.039 96 Y CB 1.752 40.437 38.460 0.374 0.000 1.271 96 Y HN 0.478 nan 8.280 nan 0.000 0.467 97 R N 1.446 122.100 120.500 0.257 0.000 2.445 97 R HA 0.834 5.171 4.340 -0.006 0.000 0.308 97 R C -2.185 174.240 176.300 0.208 0.000 0.961 97 R CA -0.603 55.609 56.100 0.187 0.000 0.862 97 R CB 1.187 31.550 30.300 0.104 0.000 1.144 97 R HN 0.567 nan 8.270 nan 0.000 0.447 98 V N 4.127 124.164 119.914 0.204 0.000 2.443 98 V HA 0.271 4.388 4.120 -0.006 0.000 0.293 98 V C -0.611 175.520 176.094 0.062 0.000 1.021 98 V CA -0.772 61.580 62.300 0.087 0.000 0.848 98 V CB 1.588 33.349 31.823 -0.105 0.000 0.998 98 V HN 0.848 nan 8.190 nan 0.000 0.424 99 E N 3.254 123.482 120.200 0.046 0.000 2.167 99 E HA 0.455 4.801 4.350 -0.006 0.000 0.284 99 E C -0.964 175.648 176.600 0.019 0.000 1.016 99 E CA -0.464 55.967 56.400 0.052 0.000 0.817 99 E CB 2.173 31.911 29.700 0.063 0.000 1.080 99 E HN 0.462 nan 8.360 nan 0.000 0.397 100 V N 4.714 124.639 119.914 0.018 0.000 2.364 100 V HA 0.210 4.327 4.120 -0.006 0.000 0.272 100 V C -0.088 176.034 176.094 0.047 0.000 1.036 100 V CA -0.558 61.742 62.300 -0.000 0.000 0.880 100 V CB 1.173 32.977 31.823 -0.033 0.000 0.991 100 V HN 0.389 nan 8.190 nan 0.000 0.460 101 V N 3.927 123.865 119.914 0.040 0.000 2.628 101 V HA 0.726 4.843 4.120 -0.006 0.000 0.306 101 V C -0.092 176.035 176.094 0.055 0.000 1.045 101 V CA -0.325 62.008 62.300 0.055 0.000 0.905 101 V CB 2.150 33.999 31.823 0.043 0.000 0.997 101 V HN 0.820 nan 8.190 nan 0.000 0.436 102 S N 2.050 117.788 115.700 0.064 0.000 2.572 102 S HA 0.472 4.939 4.470 -0.006 0.000 0.274 102 S C -0.199 174.434 174.600 0.055 0.000 1.150 102 S CA -0.449 57.789 58.200 0.063 0.000 0.944 102 S CB 1.136 64.383 63.200 0.079 0.000 1.071 102 S HN 0.889 nan 8.310 nan 0.000 0.479 103 E N 2.324 122.551 120.200 0.045 0.000 2.440 103 E HA -0.244 4.103 4.350 -0.006 0.000 0.246 103 E C 0.774 177.394 176.600 0.033 0.000 1.165 103 E CA 0.765 57.188 56.400 0.037 0.000 0.726 103 E CB -1.671 28.053 29.700 0.039 0.000 1.271 103 E HN 1.500 nan 8.360 nan 0.000 0.397 104 G N -0.027 108.792 108.800 0.032 0.000 2.155 104 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.257 104 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.257 104 G C 0.088 175.006 174.900 0.030 0.000 0.983 104 G CA 1.118 46.234 45.100 0.027 0.000 0.676 104 G HN 0.291 nan 8.290 nan 0.000 0.528 105 K N -0.936 119.490 120.400 0.043 0.000 2.385 105 K HA 0.647 4.963 4.320 -0.006 0.000 0.248 105 K C -0.606 176.041 176.600 0.078 0.000 0.955 105 K CA -1.245 55.072 56.287 0.050 0.000 0.816 105 K CB 2.248 34.778 32.500 0.049 0.000 1.250 105 K HN 0.069 nan 8.250 nan 0.000 0.434 106 L N 3.377 124.655 121.223 0.092 0.000 2.369 106 L HA 0.052 4.388 4.340 -0.006 0.000 0.279 106 L C 0.550 177.587 176.870 0.278 0.000 1.108 106 L CA 0.294 55.232 54.840 0.164 0.000 0.852 106 L CB 0.973 43.127 42.059 0.159 0.000 1.169 106 L HN 0.636 nan 8.230 nan 0.000 0.452 107 V N 2.240 122.303 119.914 0.247 0.000 3.644 107 V HA 0.742 4.858 4.120 -0.006 0.000 0.267 107 V C 0.575 176.755 176.094 0.143 0.000 1.277 107 V CA 0.557 63.008 62.300 0.252 0.000 1.096 107 V CB -0.578 31.340 31.823 0.157 0.000 0.828 107 V HN 0.869 nan 8.190 nan 0.000 0.446 108 A N 0.299 123.131 122.820 0.020 0.000 2.605 108 A HA 0.789 5.105 4.320 -0.006 0.000 0.294 108 A C -1.917 175.526 177.584 -0.235 0.000 1.062 108 A CA -0.459 51.326 52.037 -0.420 0.000 0.682 108 A CB 1.959 20.779 19.000 -0.300 0.000 1.278 108 A HN 0.596 nan 8.150 nan 0.000 0.410 109 L N 1.254 122.246 121.223 -0.386 0.000 2.381 109 L HA 0.868 5.205 4.340 -0.006 0.000 0.274 109 L C -1.550 175.265 176.870 -0.091 0.000 0.988 109 L CA -0.474 54.328 54.840 -0.064 0.000 0.824 109 L CB 1.389 43.531 42.059 0.138 0.000 1.263 109 L HN 0.758 nan 8.230 nan 0.000 0.410 110 F N 3.634 123.473 119.950 -0.186 0.000 2.495 110 F HA 0.795 5.317 4.527 -0.008 0.000 0.327 110 F C -0.639 175.053 175.800 -0.179 0.000 1.103 110 F CA -0.111 57.751 58.000 -0.230 0.000 0.949 110 F CB 1.987 40.808 39.000 -0.299 0.000 1.142 110 F HN 0.516 nan 8.300 nan 0.000 0.457 111 T N 4.324 118.520 114.554 -0.597 0.000 2.879 111 T HA 0.727 5.073 4.350 -0.006 0.000 0.290 111 T C -0.420 173.839 174.700 -0.735 0.000 0.993 111 T CA -0.760 61.111 62.100 -0.382 0.000 0.975 111 T CB 1.314 70.048 68.868 -0.223 0.000 0.981 111 T HN 0.951 nan 8.240 nan 0.000 0.439 112 G N 1.280 109.809 108.800 -0.452 0.000 2.667 112 G HA2 0.649 4.605 3.960 -0.006 0.000 0.298 112 G HA3 0.649 4.605 3.960 -0.006 0.000 0.298 112 G C -1.155 173.775 174.900 0.051 0.000 1.377 112 G CA -0.599 44.173 45.100 -0.546 0.000 0.964 112 G HN 0.603 nan 8.290 nan 0.000 0.493 113 T N 0.442 115.102 114.554 0.176 0.000 2.861 113 T HA 0.647 4.994 4.350 -0.006 0.000 0.287 113 T C 0.168 175.127 174.700 0.433 0.000 1.003 113 T CA -0.446 61.846 62.100 0.320 0.000 0.977 113 T CB 1.558 70.518 68.868 0.153 0.000 0.996 113 T HN 1.098 nan 8.240 nan 0.000 0.448 114 V N 0.706 120.865 119.914 0.409 0.000 2.994 114 V HA 0.853 4.970 4.120 -0.006 0.000 0.318 114 V C -0.943 175.297 176.094 0.243 0.000 1.085 114 V CA -1.226 61.259 62.300 0.309 0.000 0.998 114 V CB 1.668 33.591 31.823 0.167 0.000 1.063 114 V HN 0.736 nan 8.190 nan 0.000 0.447 115 F N 2.425 122.430 119.950 0.091 0.000 2.427 115 F HA 0.676 5.205 4.527 0.004 0.000 0.346 115 F C 0.509 176.334 175.800 0.042 0.000 1.120 115 F CA -0.863 57.174 58.000 0.062 0.000 1.033 115 F CB 1.338 40.368 39.000 0.050 0.000 1.126 115 F HN 0.560 nan 8.300 nan 0.000 0.462 116 R N 7.223 127.586 120.500 -0.228 0.000 2.234 116 R HA 0.407 4.743 4.340 -0.006 0.000 0.324 116 R C -0.375 175.940 176.300 0.025 0.000 1.054 116 R CA -0.587 55.471 56.100 -0.071 0.000 0.912 116 R CB 0.772 30.997 30.300 -0.125 0.000 1.030 116 R HN 0.686 nan 8.270 nan 0.000 0.455 117 L N 0.000 121.331 121.223 0.180 0.000 2.949 117 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 117 L CA 0.000 54.971 54.840 0.218 0.000 0.813 117 L CB 0.000 42.146 42.059 0.145 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502