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 2dsl_1_B DATA FIRST_RESID 3 DATA SEQUENCE DPFMEALGLK VLHLAPGEAV VAGEVRADHL DLHGTAHGGF 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 0.037 0.000 0.868 3 D CB 0.000 40.818 40.800 0.030 0.000 0.688 4 P HA -0.108 nan 4.420 nan 0.000 0.214 4 P C 1.462 178.862 177.300 0.167 0.000 1.163 4 P CA 0.712 63.874 63.100 0.103 0.000 0.889 4 P CB 0.053 31.811 31.700 0.097 0.000 0.790 5 F N -0.689 119.273 119.950 0.021 0.000 2.134 5 F HA -0.138 4.384 4.527 -0.007 0.000 0.299 5 F C 2.249 178.069 175.800 0.034 0.000 1.097 5 F CA 1.402 59.421 58.000 0.032 0.000 1.264 5 F CB -0.861 38.158 39.000 0.031 0.000 1.001 5 F HN -0.192 nan 8.300 nan 0.000 0.479 6 M N -0.202 119.415 119.600 0.029 0.000 2.080 6 M HA -0.246 4.230 4.480 -0.006 0.000 0.260 6 M C 2.115 178.374 176.300 -0.069 0.000 1.068 6 M CA 2.033 57.288 55.300 -0.076 0.000 1.109 6 M CB -0.619 31.965 32.600 -0.025 0.000 1.342 6 M HN 0.150 nan 8.290 nan 0.000 0.405 7 E N 0.282 120.474 120.200 -0.013 0.000 2.077 7 E HA -0.158 4.188 4.350 -0.006 0.000 0.193 7 E C 2.037 178.638 176.600 0.001 0.000 0.989 7 E CA 1.274 57.675 56.400 0.001 0.000 0.800 7 E CB -0.219 29.491 29.700 0.018 0.000 0.746 7 E HN 0.519 nan 8.360 nan 0.000 0.452 8 A N 0.852 123.672 122.820 -0.001 0.000 2.019 8 A HA -0.133 4.183 4.320 -0.006 0.000 0.219 8 A C 1.908 179.490 177.584 -0.003 0.000 1.164 8 A CA 1.035 53.079 52.037 0.012 0.000 0.644 8 A CB -0.132 18.907 19.000 0.064 0.000 0.805 8 A HN 0.088 nan 8.150 nan 0.000 0.449 9 L N -1.368 119.807 121.223 -0.081 0.000 2.592 9 L HA 0.293 4.629 4.340 -0.006 0.000 0.227 9 L C 1.652 178.619 176.870 0.161 0.000 1.127 9 L CA 0.952 55.809 54.840 0.028 0.000 0.884 9 L CB -0.339 41.596 42.059 -0.207 0.000 1.065 9 L HN 0.573 nan 8.230 nan 0.000 0.457 10 G N -0.318 108.530 108.800 0.080 0.000 2.143 10 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.248 10 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.248 10 G C 0.336 175.278 174.900 0.071 0.000 0.991 10 G CA 0.182 45.334 45.100 0.087 0.000 0.689 10 G HN 0.274 nan 8.290 nan 0.000 0.522 11 L N -0.230 121.008 121.223 0.025 0.000 2.395 11 L HA 0.580 4.916 4.340 -0.006 0.000 0.269 11 L C 0.454 177.318 176.870 -0.010 0.000 1.133 11 L CA -0.326 54.510 54.840 -0.007 0.000 0.812 11 L CB 0.856 42.870 42.059 -0.075 0.000 1.125 11 L HN -0.094 nan 8.230 nan 0.000 0.452 12 K N 1.784 122.179 120.400 -0.009 0.000 2.375 12 K HA 0.479 4.795 4.320 -0.006 0.000 0.249 12 K C -1.111 175.479 176.600 -0.016 0.000 0.942 12 K CA -0.769 55.514 56.287 -0.007 0.000 0.806 12 K CB 2.691 35.194 32.500 0.006 0.000 1.227 12 K HN 0.205 nan 8.250 nan 0.000 0.430 13 V N 4.639 124.542 119.914 -0.018 0.000 2.432 13 V HA 0.188 4.304 4.120 -0.006 0.000 0.271 13 V C 1.356 177.450 176.094 0.000 0.000 1.046 13 V CA -0.119 62.168 62.300 -0.021 0.000 0.945 13 V CB 0.607 32.409 31.823 -0.036 0.000 0.992 13 V HN 0.619 nan 8.190 nan 0.000 0.471 14 L N 3.418 124.653 121.223 0.021 0.000 2.575 14 L HA 0.366 4.702 4.340 -0.006 0.000 0.228 14 L C 0.418 177.354 176.870 0.110 0.000 1.075 14 L CA 0.250 55.120 54.840 0.049 0.000 0.867 14 L CB 0.155 42.241 42.059 0.045 0.000 1.097 14 L HN 0.766 nan 8.230 nan 0.000 0.485 15 H N 0.010 119.069 119.070 -0.018 0.000 3.038 15 H HA 0.661 5.213 4.556 -0.006 0.000 0.362 15 H C -1.824 173.492 175.328 -0.019 0.000 1.167 15 H CA -0.918 55.122 56.048 -0.014 0.000 1.197 15 H CB 2.014 31.771 29.762 -0.009 0.000 1.840 15 H HN -0.155 nan 8.280 nan 0.000 0.540 16 L N 3.920 124.726 121.223 -0.696 0.000 2.526 16 L HA 0.899 5.235 4.340 -0.006 0.000 0.263 16 L C -1.701 174.847 176.870 -0.537 0.000 0.943 16 L CA 0.374 54.900 54.840 -0.523 0.000 0.859 16 L CB 1.609 43.530 42.059 -0.231 0.000 1.313 16 L HN 0.999 nan 8.230 nan 0.000 0.406 17 A N 4.108 126.703 122.820 -0.376 0.000 2.566 17 A HA 0.831 5.147 4.320 -0.006 0.000 0.290 17 A C -3.046 174.494 177.584 -0.073 0.000 1.071 17 A CA -1.165 50.770 52.037 -0.169 0.000 0.658 17 A CB 1.104 20.057 19.000 -0.078 0.000 1.285 17 A HN 0.462 nan 8.150 nan 0.000 0.427 18 P HA 0.295 nan 4.420 nan 0.000 0.258 18 P C 0.991 178.318 177.300 0.045 0.000 1.187 18 P CA 2.446 65.550 63.100 0.007 0.000 0.767 18 P CB 0.335 32.044 31.700 0.014 0.000 0.770 19 G N 2.376 111.218 108.800 0.070 0.000 2.162 19 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.260 19 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.260 19 G C -0.111 174.905 174.900 0.194 0.000 0.976 19 G CA 0.363 45.569 45.100 0.178 0.000 0.655 19 G HN 0.639 nan 8.290 nan 0.000 0.533 20 E N -1.507 118.742 120.200 0.082 0.000 2.433 20 E HA 0.830 5.176 4.350 -0.006 0.000 0.278 20 E C -0.549 176.033 176.600 -0.029 0.000 0.976 20 E CA -0.790 55.663 56.400 0.088 0.000 0.793 20 E CB 1.849 31.651 29.700 0.172 0.000 1.311 20 E HN 1.601 nan 8.360 nan 0.000 0.460 21 A N 0.610 123.446 122.820 0.027 0.000 2.590 21 A HA 0.544 4.860 4.320 -0.006 0.000 0.294 21 A C -1.746 175.874 177.584 0.060 0.000 1.046 21 A CA -0.674 51.343 52.037 -0.033 0.000 0.684 21 A CB 1.731 20.670 19.000 -0.102 0.000 1.279 21 A HN 0.362 nan 8.150 nan 0.000 0.415 22 V N 1.227 121.186 119.914 0.074 0.000 2.531 22 V HA 0.643 4.759 4.120 -0.006 0.000 0.301 22 V C -0.593 175.505 176.094 0.006 0.000 1.034 22 V CA -0.570 61.765 62.300 0.058 0.000 0.865 22 V CB 1.639 33.526 31.823 0.105 0.000 0.995 22 V HN 0.838 nan 8.190 nan 0.000 0.424 23 V N 3.582 123.475 119.914 -0.035 0.000 2.604 23 V HA 0.916 5.032 4.120 -0.006 0.000 0.305 23 V C 0.175 176.238 176.094 -0.051 0.000 1.043 23 V CA -0.375 61.892 62.300 -0.055 0.000 0.888 23 V CB 1.871 33.634 31.823 -0.100 0.000 0.995 23 V HN 1.034 nan 8.190 nan 0.000 0.429 24 A N 2.960 125.762 122.820 -0.029 0.000 2.380 24 A HA 1.054 5.370 4.320 -0.006 0.000 0.315 24 A C -0.047 177.543 177.584 0.010 0.000 1.101 24 A CA -0.082 51.950 52.037 -0.009 0.000 0.771 24 A CB 2.099 21.106 19.000 0.012 0.000 1.287 24 A HN 1.358 nan 8.150 nan 0.000 0.436 25 G N -0.496 108.334 108.800 0.051 0.000 2.623 25 G HA2 0.545 4.501 3.960 -0.006 0.000 0.290 25 G HA3 0.545 4.501 3.960 -0.006 0.000 0.290 25 G C -1.688 173.332 174.900 0.199 0.000 1.437 25 G CA -0.397 44.784 45.100 0.136 0.000 0.798 25 G HN 0.833 nan 8.290 nan 0.000 0.488 26 E N -0.397 119.948 120.200 0.242 0.000 2.238 26 E HA 0.537 4.883 4.350 -0.006 0.000 0.267 26 E C -0.706 176.017 176.600 0.206 0.000 0.887 26 E CA -0.732 55.782 56.400 0.189 0.000 0.769 26 E CB 2.344 32.105 29.700 0.101 0.000 1.187 26 E HN 0.236 nan 8.360 nan 0.000 0.416 27 V N 5.249 125.246 119.914 0.140 0.000 2.403 27 V HA 0.153 4.269 4.120 -0.006 0.000 0.265 27 V C 0.526 176.581 176.094 -0.065 0.000 1.034 27 V CA 0.277 62.575 62.300 -0.004 0.000 1.036 27 V CB -0.155 31.700 31.823 0.052 0.000 1.032 27 V HN 0.624 nan 8.190 nan 0.000 0.478 28 R N 3.418 123.800 120.500 -0.196 0.000 2.549 28 R HA 0.577 4.913 4.340 -0.006 0.000 0.259 28 R C 1.586 177.665 176.300 -0.369 0.000 1.095 28 R CA -0.156 55.718 56.100 -0.376 0.000 1.148 28 R CB 0.578 30.492 30.300 -0.643 0.000 1.181 28 R HN 0.627 nan 8.270 nan 0.000 0.571 29 A N 1.161 123.820 122.820 -0.268 0.000 1.978 29 A HA -0.178 4.138 4.320 -0.006 0.000 0.220 29 A C 1.210 178.674 177.584 -0.200 0.000 1.170 29 A CA 1.938 53.867 52.037 -0.179 0.000 0.636 29 A CB -0.504 18.419 19.000 -0.127 0.000 0.810 29 A HN 0.843 nan 8.150 nan 0.000 0.448 30 D N -1.669 118.528 120.400 -0.337 0.000 2.319 30 D HA -0.035 4.601 4.640 -0.006 0.000 0.230 30 D C 0.689 176.887 176.300 -0.169 0.000 1.094 30 D CA 0.477 54.329 54.000 -0.247 0.000 0.856 30 D CB -0.804 39.861 40.800 -0.225 0.000 0.915 30 D HN 0.747 nan 8.370 nan 0.000 0.517 31 H N -0.606 118.335 119.070 -0.214 0.000 2.755 31 H HA 0.315 4.867 4.556 -0.006 0.000 0.273 31 H C 0.466 175.731 175.328 -0.105 0.000 1.055 31 H CA -0.553 55.316 56.048 -0.298 0.000 1.191 31 H CB 1.061 30.307 29.762 -0.860 0.000 1.536 31 H HN -0.043 nan 8.280 nan 0.000 0.529 32 L N 1.878 123.130 121.223 0.047 0.000 2.439 32 L HA 0.156 4.492 4.340 -0.006 0.000 0.261 32 L C 0.363 177.320 176.870 0.144 0.000 1.153 32 L CA -0.596 54.295 54.840 0.084 0.000 0.808 32 L CB 0.668 42.746 42.059 0.031 0.000 1.126 32 L HN 0.321 nan 8.230 nan 0.000 0.460 33 D N 0.636 121.123 120.400 0.144 0.000 2.624 33 D HA 0.205 4.841 4.640 -0.006 0.000 0.257 33 D C 0.748 177.057 176.300 0.015 0.000 1.167 33 D CA -0.635 53.446 54.000 0.135 0.000 1.086 33 D CB 0.168 40.980 40.800 0.019 0.000 1.210 33 D HN 0.322 nan 8.370 nan 0.000 0.631 34 L N -2.016 119.145 121.223 -0.103 0.000 2.353 34 L HA 0.051 4.387 4.340 -0.006 0.000 0.220 34 L C 1.576 178.306 176.870 -0.235 0.000 1.133 34 L CA 1.427 56.147 54.840 -0.199 0.000 0.798 34 L CB -1.153 40.730 42.059 -0.293 0.000 0.922 34 L HN 0.336 nan 8.230 nan 0.000 0.445 35 H N 0.412 119.470 119.070 -0.020 0.000 2.562 35 H HA 0.340 4.892 4.556 -0.007 0.000 0.267 35 H C 1.794 177.118 175.328 -0.007 0.000 0.959 35 H CA 0.657 56.694 56.048 -0.020 0.000 1.204 35 H CB 0.519 30.260 29.762 -0.036 0.000 1.430 35 H HN 0.536 nan 8.280 nan 0.000 0.545 36 G N 1.446 110.305 108.800 0.097 0.000 2.157 36 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.239 36 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.239 36 G C 0.618 175.559 174.900 0.068 0.000 0.982 36 G CA 0.573 45.711 45.100 0.064 0.000 0.650 36 G HN 0.592 nan 8.290 nan 0.000 0.527 37 T N -2.069 112.541 114.554 0.094 0.000 2.905 37 T HA 0.835 5.181 4.350 -0.006 0.000 0.283 37 T C 0.574 175.335 174.700 0.102 0.000 1.031 37 T CA 0.222 62.371 62.100 0.082 0.000 1.002 37 T CB 1.782 70.689 68.868 0.065 0.000 1.200 37 T HN 1.759 nan 8.240 nan 0.000 0.560 38 A N 1.655 124.546 122.820 0.118 0.000 2.545 38 A HA 0.179 4.495 4.320 -0.006 0.000 0.253 38 A C 0.565 178.278 177.584 0.215 0.000 1.074 38 A CA -0.105 52.044 52.037 0.187 0.000 0.760 38 A CB -0.845 18.308 19.000 0.256 0.000 1.005 38 A HN 0.895 nan 8.150 nan 0.000 0.506 39 H N 2.377 121.545 119.070 0.162 0.000 2.897 39 H HA 0.069 4.621 4.556 -0.007 0.000 0.347 39 H C 1.624 177.056 175.328 0.173 0.000 1.068 39 H CA 1.192 57.326 56.048 0.144 0.000 1.426 39 H CB 1.024 30.878 29.762 0.153 0.000 1.410 39 H HN 0.698 nan 8.280 nan 0.000 0.597 40 G N 3.175 111.975 108.800 -0.001 0.000 2.450 40 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.220 40 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.220 40 G C 1.627 176.797 174.900 0.451 0.000 1.130 40 G CA 0.612 45.768 45.100 0.094 0.000 0.760 40 G HN 0.708 nan 8.290 nan 0.000 0.557 41 G N 0.060 109.271 108.800 0.685 0.000 2.421 41 G HA2 -0.088 3.868 3.960 -0.006 0.000 0.217 41 G HA3 -0.088 3.868 3.960 -0.006 0.000 0.217 41 G C 1.515 176.646 174.900 0.386 0.000 1.143 41 G CA 0.761 46.135 45.100 0.457 0.000 0.784 41 G HN 0.371 nan 8.290 nan 0.000 0.541 42 F N 1.246 121.333 119.950 0.228 0.000 2.128 42 F HA 0.136 4.660 4.527 -0.005 0.000 0.295 42 F C 2.376 178.223 175.800 0.078 0.000 1.100 42 F CA 0.939 58.967 58.000 0.047 0.000 1.260 42 F CB -0.267 38.705 39.000 -0.047 0.000 1.009 42 F HN 0.019 nan 8.300 nan 0.000 0.476 43 L N -0.909 120.351 121.223 0.062 0.000 2.083 43 L HA -0.248 4.088 4.340 -0.006 0.000 0.209 43 L C 2.405 179.259 176.870 -0.026 0.000 1.083 43 L CA 1.696 56.511 54.840 -0.043 0.000 0.752 43 L CB -1.034 41.166 42.059 0.236 0.000 0.899 43 L HN 0.269 nan 8.230 nan 0.000 0.433 44 Y N 0.732 121.066 120.300 0.057 0.000 2.200 44 Y HA -0.238 4.307 4.550 -0.007 0.000 0.290 44 Y C 2.522 178.412 175.900 -0.016 0.000 1.137 44 Y CA 1.250 59.397 58.100 0.078 0.000 1.163 44 Y CB -0.230 38.352 38.460 0.203 0.000 0.988 44 Y HN 0.093 nan 8.280 nan 0.000 0.518 45 A N 0.278 123.214 122.820 0.194 0.000 1.940 45 A HA -0.224 4.092 4.320 -0.006 0.000 0.219 45 A C 2.197 179.660 177.584 -0.201 0.000 1.176 45 A CA 1.848 53.943 52.037 0.096 0.000 0.631 45 A CB -1.275 17.797 19.000 0.120 0.000 0.814 45 A HN 0.598 nan 8.150 nan 0.000 0.446 46 L N -0.270 120.711 121.223 -0.403 0.000 1.994 46 L HA -0.085 4.251 4.340 -0.006 0.000 0.208 46 L C 2.687 179.329 176.870 -0.380 0.000 1.071 46 L CA 2.467 57.050 54.840 -0.429 0.000 0.745 46 L CB -0.789 40.948 42.059 -0.537 0.000 0.892 46 L HN 0.324 nan 8.230 nan 0.000 0.431 47 A N -0.807 121.735 122.820 -0.464 0.000 1.902 47 A HA -0.295 4.021 4.320 -0.006 0.000 0.217 47 A C 2.090 179.100 177.584 -0.957 0.000 1.181 47 A CA 1.964 53.592 52.037 -0.682 0.000 0.623 47 A CB -1.168 17.376 19.000 -0.760 0.000 0.818 47 A HN 0.636 nan 8.150 nan 0.000 0.443 48 D N -0.637 119.204 120.400 -0.932 0.000 2.149 48 D HA -0.101 4.535 4.640 -0.006 0.000 0.198 48 D C 2.054 178.234 176.300 -0.200 0.000 0.990 48 D CA 1.599 55.245 54.000 -0.590 0.000 0.839 48 D CB 0.002 40.624 40.800 -0.296 0.000 0.948 48 D HN 0.350 nan 8.370 nan 0.000 0.460 49 S N -0.528 115.050 115.700 -0.203 0.000 2.368 49 S HA -0.097 4.369 4.470 -0.006 0.000 0.224 49 S C 2.068 176.575 174.600 -0.154 0.000 1.029 49 S CA 0.950 59.074 58.200 -0.126 0.000 0.988 49 S CB -0.374 62.755 63.200 -0.119 0.000 0.838 49 S HN 0.468 nan 8.310 nan 0.000 0.462 50 A N 1.036 123.737 122.820 -0.199 0.000 1.930 50 A HA -0.054 4.262 4.320 -0.006 0.000 0.217 50 A C 1.883 179.375 177.584 -0.153 0.000 1.175 50 A CA 1.352 53.291 52.037 -0.163 0.000 0.627 50 A CB -0.825 18.078 19.000 -0.161 0.000 0.815 50 A HN 0.515 nan 8.150 nan 0.000 0.443 51 F N 1.301 121.024 119.950 -0.378 0.000 2.126 51 F HA -0.088 4.435 4.527 -0.006 0.000 0.299 51 F C 2.412 178.019 175.800 -0.321 0.000 1.096 51 F CA 1.183 58.975 58.000 -0.348 0.000 1.255 51 F CB -0.636 38.137 39.000 -0.379 0.000 0.997 51 F HN 0.236 nan 8.300 nan 0.000 0.479 52 A N 0.883 123.481 122.820 -0.370 0.000 1.902 52 A HA -0.111 4.205 4.320 -0.006 0.000 0.217 52 A C 2.375 179.744 177.584 -0.358 0.000 1.181 52 A CA 1.808 53.586 52.037 -0.432 0.000 0.623 52 A CB -1.200 17.683 19.000 -0.194 0.000 0.818 52 A HN 0.515 nan 8.150 nan 0.000 0.443 53 L N -0.868 120.202 121.223 -0.256 0.000 2.017 53 L HA -0.192 4.144 4.340 -0.006 0.000 0.208 53 L C 3.157 179.878 176.870 -0.248 0.000 1.073 53 L CA 1.128 55.843 54.840 -0.207 0.000 0.745 53 L CB -0.601 41.366 42.059 -0.154 0.000 0.894 53 L HN 0.446 nan 8.230 nan 0.000 0.432 54 A N 0.274 122.915 122.820 -0.298 0.000 1.883 54 A HA -0.246 4.070 4.320 -0.006 0.000 0.217 54 A C 2.529 179.839 177.584 -0.455 0.000 1.186 54 A CA 2.252 54.107 52.037 -0.304 0.000 0.624 54 A CB -0.853 17.990 19.000 -0.262 0.000 0.822 54 A HN 0.541 nan 8.150 nan 0.000 0.444 55 S N 0.217 115.412 115.700 -0.841 0.000 2.382 55 S HA -0.168 4.298 4.470 -0.006 0.000 0.228 55 S C 1.573 175.997 174.600 -0.294 0.000 1.027 55 S CA 1.351 59.105 58.200 -0.743 0.000 0.991 55 S CB -0.730 61.925 63.200 -0.909 0.000 0.823 55 S HN 0.620 nan 8.310 nan 0.000 0.469 56 N N 1.614 120.147 118.700 -0.279 0.000 2.515 56 N HA -0.021 4.715 4.740 -0.006 0.000 0.185 56 N C 1.527 176.975 175.510 -0.104 0.000 1.109 56 N CA 1.323 54.277 53.050 -0.159 0.000 0.903 56 N CB -0.254 38.142 38.487 -0.151 0.000 0.969 56 N HN 0.828 nan 8.380 nan 0.000 0.450 57 T N -1.506 112.985 114.554 -0.105 0.000 3.035 57 T HA 0.049 4.395 4.350 -0.006 0.000 0.268 57 T C 1.552 176.235 174.700 -0.028 0.000 1.109 57 T CA 0.518 62.581 62.100 -0.062 0.000 1.119 57 T CB 0.122 68.955 68.868 -0.057 0.000 0.900 57 T HN -0.022 nan 8.240 nan 0.000 0.503 58 R N 1.455 121.945 120.500 -0.015 0.000 2.334 58 R HA 0.487 4.823 4.340 -0.006 0.000 0.216 58 R C 1.275 177.573 176.300 -0.004 0.000 0.905 58 R CA 0.515 56.621 56.100 0.009 0.000 1.064 58 R CB -0.101 30.230 30.300 0.051 0.000 1.046 58 R HN 0.639 nan 8.270 nan 0.000 0.508 59 G N 1.425 110.214 108.800 -0.019 0.000 2.357 59 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.643 59 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.643 59 G C -2.998 171.889 174.900 -0.021 0.000 1.358 59 G CA -1.303 43.788 45.100 -0.016 0.000 0.986 59 G HN -0.181 nan 8.290 nan 0.000 0.620 60 P HA 0.411 nan 4.420 nan 0.000 0.261 60 P C -0.048 177.259 177.300 0.011 0.000 1.183 60 P CA 1.123 64.219 63.100 -0.006 0.000 0.761 60 P CB 0.914 32.621 31.700 0.011 0.000 0.785 61 A N 3.211 126.024 122.820 -0.011 0.000 2.520 61 A HA 0.626 4.942 4.320 -0.006 0.000 0.298 61 A C -0.615 176.968 177.584 -0.003 0.000 1.051 61 A CA -0.623 51.422 52.037 0.014 0.000 0.690 61 A CB 1.715 20.691 19.000 -0.041 0.000 1.281 61 A HN 0.362 nan 8.150 nan 0.000 0.402 62 V N -0.338 119.624 119.914 0.080 0.000 2.628 62 V HA 0.924 5.040 4.120 -0.006 0.000 0.306 62 V C 0.457 176.630 176.094 0.131 0.000 1.045 62 V CA -0.447 61.894 62.300 0.069 0.000 0.905 62 V CB 1.110 32.971 31.823 0.063 0.000 0.997 62 V HN 1.969 nan 8.190 nan 0.000 0.436 63 A N 3.513 126.427 122.820 0.156 0.000 2.462 63 A HA 0.645 4.961 4.320 -0.006 0.000 0.243 63 A C 0.604 178.331 177.584 0.237 0.000 1.076 63 A CA -0.220 52.001 52.037 0.307 0.000 0.773 63 A CB 0.256 19.529 19.000 0.455 0.000 1.010 63 A HN 1.042 nan 8.150 nan 0.000 0.493 64 L N 1.228 122.603 121.223 0.253 0.000 2.453 64 L HA 0.244 4.581 4.340 -0.006 0.000 0.190 64 L C 1.035 177.982 176.870 0.129 0.000 1.093 64 L CA 0.682 55.625 54.840 0.172 0.000 0.834 64 L CB 0.093 42.263 42.059 0.185 0.000 1.090 64 L HN 0.661 nan 8.230 nan 0.000 0.489 65 S N -1.009 114.761 115.700 0.118 0.000 2.575 65 S HA 0.574 5.040 4.470 -0.006 0.000 0.278 65 S C -1.183 173.382 174.600 -0.058 0.000 1.139 65 S CA -0.647 57.575 58.200 0.036 0.000 0.954 65 S CB 1.334 64.544 63.200 0.017 0.000 1.054 65 S HN 0.188 nan 8.310 nan 0.000 0.483 66 C N 3.544 122.770 119.300 -0.123 0.000 2.712 66 C HA 0.758 5.214 4.460 -0.006 0.000 0.308 66 C C -0.247 174.541 174.990 -0.336 0.000 1.201 66 C CA -0.917 57.859 59.018 -0.403 0.000 1.554 66 C CB 1.567 29.061 27.740 -0.411 0.000 2.117 66 C HN 0.990 nan 8.230 nan 0.000 0.480 67 R N 1.873 122.054 120.500 -0.533 0.000 2.670 67 R HA 0.812 5.148 4.340 -0.006 0.000 0.289 67 R C -1.385 174.679 176.300 -0.393 0.000 0.965 67 R CA -0.533 55.372 56.100 -0.326 0.000 0.899 67 R CB 1.500 31.658 30.300 -0.236 0.000 1.173 67 R HN 0.754 nan 8.270 nan 0.000 0.456 68 M N 3.312 122.789 119.600 -0.205 0.000 2.204 68 M HA 0.373 4.849 4.480 -0.006 0.000 0.293 68 M C -1.947 174.114 176.300 -0.399 0.000 0.994 68 M CA -0.278 54.858 55.300 -0.273 0.000 0.925 68 M CB 1.909 34.453 32.600 -0.092 0.000 1.577 68 M HN 0.486 nan 8.290 nan 0.000 0.439 69 D N 4.554 124.659 120.400 -0.493 0.000 2.344 69 D HA 0.282 4.918 4.640 -0.006 0.000 0.239 69 D C -1.447 174.292 176.300 -0.935 0.000 1.064 69 D CA 0.162 53.869 54.000 -0.488 0.000 0.829 69 D CB 1.006 41.656 40.800 -0.250 0.000 1.129 69 D HN 0.524 nan 8.370 nan 0.000 0.506 70 Y N 1.360 121.397 120.300 -0.439 0.000 2.320 70 Y HA 0.204 4.751 4.550 -0.006 0.000 0.334 70 Y C 0.762 176.472 175.900 -0.316 0.000 1.055 70 Y CA -0.711 57.140 58.100 -0.415 0.000 1.143 70 Y CB 0.820 39.194 38.460 -0.143 0.000 1.193 70 Y HN 0.301 nan 8.280 nan 0.000 0.477 71 F N 0.194 120.240 119.950 0.160 0.000 2.637 71 F HA 0.322 4.845 4.527 -0.007 0.000 0.284 71 F C 0.699 176.546 175.800 0.078 0.000 1.105 71 F CA -0.276 57.779 58.000 0.092 0.000 1.356 71 F CB 0.461 39.494 39.000 0.056 0.000 1.096 71 F HN 0.279 nan 8.300 nan 0.000 0.616 72 R N 0.895 121.540 120.500 0.243 0.000 2.535 72 R HA 0.402 4.739 4.340 -0.006 0.000 0.274 72 R C -3.143 173.225 176.300 0.114 0.000 1.090 72 R CA -1.679 54.512 56.100 0.151 0.000 0.930 72 R CB 1.712 32.096 30.300 0.141 0.000 1.223 72 R HN -0.230 nan 8.270 nan 0.000 0.441 73 P HA 0.161 nan 4.420 nan 0.000 0.271 73 P C -0.890 176.449 177.300 0.065 0.000 1.216 73 P CA -0.141 62.984 63.100 0.042 0.000 0.771 73 P CB 0.610 32.302 31.700 -0.013 0.000 0.864 74 L N 1.897 123.171 121.223 0.085 0.000 2.325 74 L HA 0.619 4.955 4.340 -0.006 0.000 0.278 74 L C 1.148 178.064 176.870 0.078 0.000 1.023 74 L CA -0.725 54.169 54.840 0.091 0.000 0.811 74 L CB 1.748 43.883 42.059 0.126 0.000 1.249 74 L HN 0.451 nan 8.230 nan 0.000 0.431 75 G N 0.977 109.814 108.800 0.062 0.000 2.528 75 G HA2 0.551 4.507 3.960 -0.006 0.000 0.289 75 G HA3 0.551 4.507 3.960 -0.006 0.000 0.289 75 G C -0.223 174.704 174.900 0.044 0.000 1.192 75 G CA -0.468 44.661 45.100 0.048 0.000 0.921 75 G HN 0.772 nan 8.290 nan 0.000 0.512 76 A N -1.100 121.736 122.820 0.026 0.000 2.540 76 A HA 0.506 4.822 4.320 -0.006 0.000 0.239 76 A C 1.581 179.172 177.584 0.012 0.000 1.061 76 A CA 1.326 53.368 52.037 0.008 0.000 0.758 76 A CB -0.362 18.633 19.000 -0.008 0.000 0.991 76 A HN 2.554 nan 8.150 nan 0.000 0.502 77 G N 0.736 109.542 108.800 0.011 0.000 2.213 77 G HA2 0.159 4.115 3.960 -0.006 0.000 0.236 77 G HA3 0.159 4.115 3.960 -0.006 0.000 0.236 77 G C 0.660 175.586 174.900 0.043 0.000 0.991 77 G CA 0.382 45.493 45.100 0.018 0.000 0.629 77 G HN 2.260 nan 8.290 nan 0.000 0.517 78 A N 0.504 123.361 122.820 0.060 0.000 2.531 78 A HA 0.550 4.867 4.320 -0.006 0.000 0.236 78 A C 0.793 178.435 177.584 0.097 0.000 1.062 78 A CA 0.996 53.079 52.037 0.078 0.000 0.760 78 A CB 0.167 19.225 19.000 0.097 0.000 0.995 78 A HN 0.878 nan 8.150 nan 0.000 0.501 79 R N 1.727 122.276 120.500 0.082 0.000 2.265 79 R HA 0.522 4.858 4.340 -0.006 0.000 0.319 79 R C -0.837 175.515 176.300 0.085 0.000 1.006 79 R CA -0.299 55.852 56.100 0.084 0.000 0.880 79 R CB 0.757 31.091 30.300 0.058 0.000 1.077 79 R HN 0.747 nan 8.270 nan 0.000 0.454 80 V N 0.295 120.266 119.914 0.095 0.000 2.735 80 V HA 0.609 4.725 4.120 -0.006 0.000 0.310 80 V C -0.782 175.327 176.094 0.025 0.000 1.061 80 V CA -0.926 61.414 62.300 0.067 0.000 0.913 80 V CB 1.831 33.704 31.823 0.083 0.000 1.005 80 V HN 0.877 nan 8.190 nan 0.000 0.428 81 E N 1.864 122.068 120.200 0.007 0.000 2.234 81 E HA 0.772 5.118 4.350 -0.006 0.000 0.266 81 E C -0.850 175.730 176.600 -0.034 0.000 0.877 81 E CA -0.877 55.516 56.400 -0.011 0.000 0.758 81 E CB 2.133 31.836 29.700 0.004 0.000 1.170 81 E HN 1.213 nan 8.360 nan 0.000 0.415 82 A N 4.517 127.299 122.820 -0.063 0.000 2.273 82 A HA 0.523 4.839 4.320 -0.006 0.000 0.315 82 A C -0.676 176.876 177.584 -0.054 0.000 1.256 82 A CA -0.661 51.321 52.037 -0.091 0.000 0.851 82 A CB 0.535 19.430 19.000 -0.175 0.000 1.172 82 A HN 0.614 nan 8.150 nan 0.000 0.508 83 R N 2.129 122.615 120.500 -0.022 0.000 2.246 83 R HA 0.561 4.897 4.340 -0.006 0.000 0.332 83 R C -0.212 176.110 176.300 0.037 0.000 0.974 83 R CA -0.191 55.920 56.100 0.017 0.000 0.837 83 R CB 1.795 32.110 30.300 0.025 0.000 1.145 83 R HN 0.723 nan 8.270 nan 0.000 0.467 84 A N 3.097 125.950 122.820 0.054 0.000 2.290 84 A HA 0.600 4.916 4.320 -0.006 0.000 0.310 84 A C 0.024 177.712 177.584 0.173 0.000 1.202 84 A CA -0.629 51.474 52.037 0.109 0.000 0.837 84 A CB 0.846 19.888 19.000 0.070 0.000 1.139 84 A HN 0.543 nan 8.150 nan 0.000 0.509 85 V N 0.244 120.291 119.914 0.222 0.000 2.876 85 V HA 0.610 4.726 4.120 -0.006 0.000 0.312 85 V C -0.359 175.865 176.094 0.217 0.000 1.085 85 V CA -0.876 61.543 62.300 0.198 0.000 0.945 85 V CB 1.567 33.456 31.823 0.110 0.000 1.017 85 V HN 0.934 nan 8.190 nan 0.000 0.428 86 E N 1.747 122.017 120.200 0.116 0.000 2.223 86 E HA 0.419 4.765 4.350 -0.006 0.000 0.282 86 E C 0.075 176.561 176.600 -0.190 0.000 1.046 86 E CA -0.284 55.986 56.400 -0.216 0.000 0.857 86 E CB 1.828 31.446 29.700 -0.136 0.000 1.055 86 E HN 0.668 nan 8.360 nan 0.000 0.409 87 V N 3.856 123.608 119.914 -0.270 0.000 2.795 87 V HA 0.072 4.188 4.120 -0.006 0.000 0.243 87 V C 0.409 176.416 176.094 -0.146 0.000 1.069 87 V CA 0.552 62.766 62.300 -0.143 0.000 1.089 87 V CB -0.069 31.699 31.823 -0.093 0.000 0.756 87 V HN 0.669 nan 8.190 nan 0.000 0.471 88 N N -0.383 118.189 118.700 -0.213 0.000 2.371 88 N HA 0.475 5.211 4.740 -0.006 0.000 0.280 88 N C -1.787 173.620 175.510 -0.171 0.000 1.084 88 N CA -0.450 52.512 53.050 -0.147 0.000 0.892 88 N CB 2.066 40.497 38.487 -0.093 0.000 1.653 88 N HN 0.038 nan 8.380 nan 0.000 0.480 89 L N 2.366 123.525 121.223 -0.107 0.000 2.377 89 L HA 0.664 5.000 4.340 -0.006 0.000 0.270 89 L C -1.025 175.815 176.870 -0.050 0.000 0.991 89 L CA -0.031 54.765 54.840 -0.074 0.000 0.851 89 L CB 1.050 43.078 42.059 -0.052 0.000 1.218 89 L HN 0.583 nan 8.230 nan 0.000 0.420 90 S N 3.196 118.867 115.700 -0.049 0.000 2.767 90 S HA 0.496 4.962 4.470 -0.006 0.000 0.300 90 S C 0.958 175.522 174.600 -0.061 0.000 1.123 90 S CA -0.644 57.525 58.200 -0.052 0.000 0.992 90 S CB 1.869 65.035 63.200 -0.056 0.000 1.138 90 S HN 0.709 nan 8.310 nan 0.000 0.550 91 R N 0.029 120.488 120.500 -0.068 0.000 2.115 91 R HA 0.137 4.473 4.340 -0.006 0.000 0.226 91 R C 1.329 177.551 176.300 -0.130 0.000 1.100 91 R CA 1.064 57.118 56.100 -0.076 0.000 0.980 91 R CB 0.086 30.349 30.300 -0.061 0.000 0.875 91 R HN 0.300 nan 8.270 nan 0.000 0.445 92 R N -0.264 120.124 120.500 -0.186 0.000 2.373 92 R HA 0.139 4.475 4.340 -0.006 0.000 0.221 92 R C -0.003 176.034 176.300 -0.438 0.000 0.893 92 R CA 0.704 56.579 56.100 -0.374 0.000 1.049 92 R CB 1.323 31.380 30.300 -0.406 0.000 1.119 92 R HN 0.302 nan 8.270 nan 0.000 0.535 93 T N -2.542 111.885 114.554 -0.211 0.000 2.864 93 T HA 0.840 5.186 4.350 -0.006 0.000 0.299 93 T C -1.056 173.630 174.700 -0.023 0.000 1.166 93 T CA -0.842 61.194 62.100 -0.107 0.000 1.007 93 T CB 2.653 71.487 68.868 -0.056 0.000 1.219 93 T HN 0.053 nan 8.240 nan 0.000 0.506 94 A N 0.750 123.606 122.820 0.060 0.000 2.574 94 A HA 0.817 5.133 4.320 -0.006 0.000 0.297 94 A C -0.611 177.051 177.584 0.130 0.000 1.062 94 A CA -0.877 51.197 52.037 0.063 0.000 0.686 94 A CB 1.717 20.812 19.000 0.158 0.000 1.285 94 A HN 0.950 nan 8.150 nan 0.000 0.403 95 T N 1.308 115.813 114.554 -0.080 0.000 2.861 95 T HA 0.695 5.041 4.350 -0.006 0.000 0.287 95 T C -1.523 173.013 174.700 -0.274 0.000 1.003 95 T CA -0.016 62.090 62.100 0.011 0.000 0.977 95 T CB 0.733 69.596 68.868 -0.007 0.000 0.996 95 T HN 0.419 nan 8.240 nan 0.000 0.448 96 Y N 0.852 121.289 120.300 0.229 0.000 2.545 96 Y HA 0.648 5.192 4.550 -0.010 0.000 0.348 96 Y C 0.243 176.241 175.900 0.164 0.000 1.002 96 Y CA -1.346 56.887 58.100 0.223 0.000 1.039 96 Y CB 1.729 40.416 38.460 0.378 0.000 1.271 96 Y HN 0.486 nan 8.280 nan 0.000 0.467 97 R N 1.430 122.080 120.500 0.250 0.000 2.445 97 R HA 0.832 5.168 4.340 -0.006 0.000 0.308 97 R C -2.187 174.231 176.300 0.197 0.000 0.961 97 R CA -0.599 55.608 56.100 0.178 0.000 0.862 97 R CB 1.158 31.517 30.300 0.099 0.000 1.144 97 R HN 0.563 nan 8.270 nan 0.000 0.447 98 V N 4.173 124.199 119.914 0.187 0.000 2.409 98 V HA 0.268 4.384 4.120 -0.006 0.000 0.290 98 V C -0.613 175.511 176.094 0.051 0.000 1.017 98 V CA -0.782 61.565 62.300 0.077 0.000 0.841 98 V CB 1.540 33.298 31.823 -0.107 0.000 1.003 98 V HN 0.852 nan 8.190 nan 0.000 0.426 99 E N 3.197 123.420 120.200 0.039 0.000 2.200 99 E HA 0.474 4.820 4.350 -0.006 0.000 0.283 99 E C -0.963 175.643 176.600 0.010 0.000 1.015 99 E CA -0.488 55.938 56.400 0.045 0.000 0.819 99 E CB 2.238 31.972 29.700 0.057 0.000 1.081 99 E HN 0.462 nan 8.360 nan 0.000 0.397 100 V N 4.521 124.441 119.914 0.010 0.000 2.350 100 V HA 0.220 4.336 4.120 -0.006 0.000 0.276 100 V C -0.112 176.005 176.094 0.039 0.000 1.028 100 V CA -0.613 61.681 62.300 -0.009 0.000 0.860 100 V CB 1.209 33.006 31.823 -0.044 0.000 0.990 100 V HN 0.389 nan 8.190 nan 0.000 0.453 101 V N 3.840 123.774 119.914 0.033 0.000 2.628 101 V HA 0.719 4.835 4.120 -0.006 0.000 0.306 101 V C -0.067 176.057 176.094 0.049 0.000 1.045 101 V CA -0.306 62.024 62.300 0.049 0.000 0.905 101 V CB 2.093 33.939 31.823 0.037 0.000 0.997 101 V HN 0.825 nan 8.190 nan 0.000 0.436 102 S N 2.096 117.832 115.700 0.060 0.000 2.575 102 S HA 0.473 4.939 4.470 -0.006 0.000 0.278 102 S C -0.142 174.489 174.600 0.052 0.000 1.139 102 S CA -0.450 57.785 58.200 0.059 0.000 0.954 102 S CB 1.115 64.359 63.200 0.075 0.000 1.054 102 S HN 0.892 nan 8.310 nan 0.000 0.483 103 E N 2.295 122.521 120.200 0.043 0.000 2.440 103 E HA -0.250 4.096 4.350 -0.006 0.000 0.246 103 E C 0.776 177.395 176.600 0.031 0.000 1.165 103 E CA 0.771 57.192 56.400 0.035 0.000 0.726 103 E CB -1.656 28.066 29.700 0.037 0.000 1.271 103 E HN 1.485 nan 8.360 nan 0.000 0.397 104 G N -0.083 108.735 108.800 0.029 0.000 2.155 104 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.257 104 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.257 104 G C 0.098 175.014 174.900 0.028 0.000 0.983 104 G CA 1.082 46.196 45.100 0.024 0.000 0.676 104 G HN 0.286 nan 8.290 nan 0.000 0.528 105 K N -0.892 119.531 120.400 0.039 0.000 2.385 105 K HA 0.662 4.978 4.320 -0.006 0.000 0.248 105 K C -0.597 176.047 176.600 0.074 0.000 0.955 105 K CA -1.240 55.074 56.287 0.046 0.000 0.816 105 K CB 2.257 34.785 32.500 0.045 0.000 1.250 105 K HN 0.070 nan 8.250 nan 0.000 0.434 106 L N 3.286 124.562 121.223 0.087 0.000 2.369 106 L HA 0.053 4.389 4.340 -0.006 0.000 0.279 106 L C 0.520 177.556 176.870 0.277 0.000 1.108 106 L CA 0.288 55.223 54.840 0.158 0.000 0.852 106 L CB 0.977 43.129 42.059 0.155 0.000 1.169 106 L HN 0.638 nan 8.230 nan 0.000 0.452 107 V N 2.218 122.280 119.914 0.247 0.000 3.661 107 V HA 0.751 4.867 4.120 -0.006 0.000 0.271 107 V C 0.547 176.720 176.094 0.131 0.000 1.315 107 V CA 0.542 62.997 62.300 0.258 0.000 1.072 107 V CB -0.556 31.359 31.823 0.154 0.000 0.830 107 V HN 0.863 nan 8.190 nan 0.000 0.443 108 A N 0.348 123.167 122.820 -0.001 0.000 2.605 108 A HA 0.799 5.115 4.320 -0.006 0.000 0.294 108 A C -1.926 175.511 177.584 -0.244 0.000 1.062 108 A CA -0.466 51.303 52.037 -0.447 0.000 0.682 108 A CB 2.008 20.818 19.000 -0.317 0.000 1.278 108 A HN 0.621 nan 8.150 nan 0.000 0.410 109 L N 1.245 122.241 121.223 -0.378 0.000 2.409 109 L HA 0.861 5.197 4.340 -0.006 0.000 0.272 109 L C -1.600 175.219 176.870 -0.084 0.000 0.980 109 L CA -0.456 54.347 54.840 -0.061 0.000 0.826 109 L CB 1.406 43.548 42.059 0.138 0.000 1.268 109 L HN 0.760 nan 8.230 nan 0.000 0.407 110 F N 3.626 123.463 119.950 -0.189 0.000 2.495 110 F HA 0.802 5.324 4.527 -0.008 0.000 0.327 110 F C -0.613 175.076 175.800 -0.185 0.000 1.103 110 F CA -0.105 57.755 58.000 -0.233 0.000 0.949 110 F CB 1.990 40.807 39.000 -0.306 0.000 1.142 110 F HN 0.520 nan 8.300 nan 0.000 0.457 111 T N 4.260 118.500 114.554 -0.524 0.000 2.879 111 T HA 0.730 5.076 4.350 -0.006 0.000 0.290 111 T C -0.430 173.856 174.700 -0.692 0.000 0.993 111 T CA -0.765 61.130 62.100 -0.342 0.000 0.975 111 T CB 1.333 70.078 68.868 -0.204 0.000 0.981 111 T HN 0.950 nan 8.240 nan 0.000 0.439 112 G N 1.266 109.806 108.800 -0.434 0.000 2.667 112 G HA2 0.641 4.597 3.960 -0.006 0.000 0.298 112 G HA3 0.641 4.597 3.960 -0.006 0.000 0.298 112 G C -1.146 173.801 174.900 0.079 0.000 1.377 112 G CA -0.589 44.180 45.100 -0.551 0.000 0.964 112 G HN 0.607 nan 8.290 nan 0.000 0.493 113 T N 0.490 115.170 114.554 0.211 0.000 2.841 113 T HA 0.653 4.999 4.350 -0.006 0.000 0.283 113 T C 0.200 175.169 174.700 0.449 0.000 1.000 113 T CA -0.444 61.860 62.100 0.341 0.000 0.977 113 T CB 1.570 70.536 68.868 0.163 0.000 0.979 113 T HN 1.090 nan 8.240 nan 0.000 0.446 114 V N 0.679 120.836 119.914 0.404 0.000 2.994 114 V HA 0.850 4.966 4.120 -0.006 0.000 0.318 114 V C -0.947 175.288 176.094 0.235 0.000 1.085 114 V CA -1.225 61.251 62.300 0.294 0.000 0.998 114 V CB 1.659 33.563 31.823 0.135 0.000 1.063 114 V HN 0.732 nan 8.190 nan 0.000 0.447 115 F N 2.307 122.307 119.950 0.084 0.000 2.427 115 F HA 0.675 5.204 4.527 0.004 0.000 0.346 115 F C 0.506 176.327 175.800 0.036 0.000 1.120 115 F CA -0.876 57.159 58.000 0.057 0.000 1.033 115 F CB 1.316 40.344 39.000 0.047 0.000 1.126 115 F HN 0.559 nan 8.300 nan 0.000 0.462 116 R N 7.103 127.490 120.500 -0.189 0.000 2.234 116 R HA 0.418 4.754 4.340 -0.006 0.000 0.324 116 R C -0.408 175.938 176.300 0.076 0.000 1.054 116 R CA -0.560 55.514 56.100 -0.043 0.000 0.912 116 R CB 0.790 31.023 30.300 -0.111 0.000 1.030 116 R HN 0.682 nan 8.270 nan 0.000 0.455 117 L N 0.000 121.340 121.223 0.195 0.000 2.949 117 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 117 L CA 0.000 54.974 54.840 0.222 0.000 0.813 117 L CB 0.000 42.145 42.059 0.143 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502