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 1wn3_1_G 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 0.000 176.335 176.300 0.058 0.000 2.045 3 D CA 0.000 54.018 54.000 0.030 0.000 0.868 3 D CB 0.000 40.814 40.800 0.024 0.000 0.688 4 P HA -0.124 nan 4.420 nan 0.000 0.214 4 P C 1.502 178.906 177.300 0.173 0.000 1.169 4 P CA 0.772 63.932 63.100 0.101 0.000 0.908 4 P CB 0.016 31.769 31.700 0.088 0.000 0.791 5 F N -0.627 119.326 119.950 0.006 0.000 2.126 5 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 5 F C 2.296 178.099 175.800 0.005 0.000 1.096 5 F CA 1.468 59.474 58.000 0.011 0.000 1.255 5 F CB -0.987 38.018 39.000 0.008 0.000 0.997 5 F HN -0.181 nan 8.300 nan 0.000 0.479 6 M N -0.371 119.251 119.600 0.036 0.000 2.080 6 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 6 M C 2.282 178.541 176.300 -0.069 0.000 1.068 6 M CA 2.206 57.453 55.300 -0.089 0.000 1.109 6 M CB -0.723 31.850 32.600 -0.045 0.000 1.342 6 M HN 0.203 nan 8.290 nan 0.000 0.405 7 E N 0.532 120.727 120.200 -0.008 0.000 2.077 7 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 7 E C 1.947 178.555 176.600 0.013 0.000 0.989 7 E CA 1.392 57.796 56.400 0.007 0.000 0.800 7 E CB -0.013 29.701 29.700 0.024 0.000 0.746 7 E HN 0.475 nan 8.360 nan 0.000 0.452 8 A N 0.922 123.755 122.820 0.023 0.000 1.933 8 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 8 A C 2.107 179.704 177.584 0.021 0.000 1.175 8 A CA 1.078 53.139 52.037 0.041 0.000 0.628 8 A CB -0.493 18.571 19.000 0.106 0.000 0.814 8 A HN 0.339 nan 8.150 nan 0.000 0.444 9 L N -1.206 119.963 121.223 -0.090 0.000 2.599 9 L HA 0.165 4.505 4.340 -0.000 0.000 0.230 9 L C 1.609 178.539 176.870 0.099 0.000 1.141 9 L CA 0.467 55.283 54.840 -0.040 0.000 0.877 9 L CB -0.330 41.528 42.059 -0.336 0.000 1.009 9 L HN 0.587 nan 8.230 nan 0.000 0.447 10 G N 0.799 109.633 108.800 0.056 0.000 2.160 10 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 10 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 10 G C 0.151 175.077 174.900 0.044 0.000 1.008 10 G CA -0.119 45.026 45.100 0.075 0.000 0.724 10 G HN 0.242 nan 8.290 nan 0.000 0.514 11 L N -0.299 120.911 121.223 -0.021 0.000 2.375 11 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 11 L C 0.390 177.239 176.870 -0.035 0.000 1.107 11 L CA -0.531 54.277 54.840 -0.053 0.000 0.806 11 L CB 1.016 42.991 42.059 -0.140 0.000 1.146 11 L HN -0.092 nan 8.230 nan 0.000 0.447 12 K N 1.937 122.319 120.400 -0.029 0.000 2.371 12 K HA 0.447 4.767 4.320 -0.000 0.000 0.251 12 K C -1.073 175.513 176.600 -0.024 0.000 0.934 12 K CA -0.758 55.518 56.287 -0.018 0.000 0.798 12 K CB 2.675 35.174 32.500 -0.002 0.000 1.204 12 K HN 0.213 nan 8.250 nan 0.000 0.427 13 V N 5.136 125.037 119.914 -0.022 0.000 2.389 13 V HA 0.127 4.247 4.120 -0.000 0.000 0.264 13 V C 1.609 177.705 176.094 0.003 0.000 1.049 13 V CA -0.117 62.170 62.300 -0.020 0.000 0.932 13 V CB 0.328 32.131 31.823 -0.032 0.000 1.011 13 V HN 0.642 nan 8.190 nan 0.000 0.475 14 L N 3.287 124.524 121.223 0.023 0.000 2.249 14 L HA 0.234 4.574 4.340 -0.000 0.000 0.207 14 L C 0.690 177.635 176.870 0.126 0.000 1.090 14 L CA 0.759 55.631 54.840 0.054 0.000 0.802 14 L CB -0.043 42.043 42.059 0.044 0.000 0.947 14 L HN 0.712 nan 8.230 nan 0.000 0.453 15 H N -0.829 118.229 119.070 -0.020 0.000 3.038 15 H HA 0.602 5.158 4.556 -0.000 0.000 0.362 15 H C -1.694 173.622 175.328 -0.020 0.000 1.167 15 H CA -0.885 55.154 56.048 -0.016 0.000 1.197 15 H CB 1.990 31.746 29.762 -0.010 0.000 1.840 15 H HN -0.185 nan 8.280 nan 0.000 0.540 16 L N 3.826 124.747 121.223 -0.504 0.000 2.482 16 L HA 0.875 5.214 4.340 -0.000 0.000 0.269 16 L C -1.558 175.060 176.870 -0.419 0.000 0.967 16 L CA 0.094 54.739 54.840 -0.326 0.000 0.851 16 L CB 1.188 43.137 42.059 -0.184 0.000 1.242 16 L HN 0.818 nan 8.230 nan 0.000 0.404 17 A N 4.768 127.435 122.820 -0.254 0.000 2.593 17 A HA 0.962 5.282 4.320 -0.000 0.000 0.290 17 A C -2.963 174.595 177.584 -0.043 0.000 1.126 17 A CA -1.595 50.356 52.037 -0.144 0.000 0.695 17 A CB 1.372 20.335 19.000 -0.061 0.000 1.290 17 A HN 0.493 nan 8.150 nan 0.000 0.414 18 P HA 0.275 nan 4.420 nan 0.000 0.262 18 P C 0.940 178.270 177.300 0.051 0.000 1.199 18 P CA 2.315 65.422 63.100 0.013 0.000 0.763 18 P CB 0.424 32.132 31.700 0.013 0.000 0.790 19 G N 2.375 111.225 108.800 0.083 0.000 2.168 19 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.263 19 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.263 19 G C -0.082 174.940 174.900 0.203 0.000 0.977 19 G CA 0.545 45.755 45.100 0.182 0.000 0.659 19 G HN 0.673 nan 8.290 nan 0.000 0.533 20 E N -1.405 118.861 120.200 0.111 0.000 2.413 20 E HA 0.834 5.184 4.350 -0.000 0.000 0.277 20 E C -0.579 176.050 176.600 0.048 0.000 0.958 20 E CA -0.709 55.757 56.400 0.110 0.000 0.779 20 E CB 1.906 31.686 29.700 0.133 0.000 1.278 20 E HN 1.528 nan 8.360 nan 0.000 0.456 21 A N 1.145 123.997 122.820 0.053 0.000 2.594 21 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 21 A C -1.664 175.940 177.584 0.034 0.000 1.061 21 A CA -0.685 51.361 52.037 0.015 0.000 0.689 21 A CB 1.960 20.927 19.000 -0.054 0.000 1.280 21 A HN 0.394 nan 8.150 nan 0.000 0.406 22 V N 1.663 121.604 119.914 0.046 0.000 2.531 22 V HA 0.628 4.748 4.120 -0.000 0.000 0.301 22 V C -0.648 175.444 176.094 -0.003 0.000 1.034 22 V CA -0.503 61.815 62.300 0.029 0.000 0.865 22 V CB 1.659 33.519 31.823 0.061 0.000 0.995 22 V HN 0.818 nan 8.190 nan 0.000 0.424 23 V N 3.540 123.430 119.914 -0.040 0.000 2.656 23 V HA 0.946 5.066 4.120 -0.000 0.000 0.307 23 V C 0.134 176.194 176.094 -0.057 0.000 1.051 23 V CA -0.398 61.866 62.300 -0.060 0.000 0.893 23 V CB 1.885 33.645 31.823 -0.106 0.000 0.999 23 V HN 1.028 nan 8.190 nan 0.000 0.426 24 A N 2.559 125.355 122.820 -0.041 0.000 2.430 24 A HA 1.076 5.395 4.320 -0.000 0.000 0.300 24 A C -0.076 177.500 177.584 -0.013 0.000 1.124 24 A CA -0.102 51.922 52.037 -0.022 0.000 0.766 24 A CB 2.181 21.181 19.000 0.001 0.000 1.328 24 A HN 1.508 nan 8.150 nan 0.000 0.424 25 G N -0.691 108.124 108.800 0.025 0.000 2.495 25 G HA2 0.527 4.487 3.960 -0.000 0.000 0.294 25 G HA3 0.527 4.487 3.960 -0.000 0.000 0.294 25 G C -1.772 173.215 174.900 0.145 0.000 1.397 25 G CA -0.337 44.812 45.100 0.082 0.000 0.790 25 G HN 0.836 nan 8.290 nan 0.000 0.486 26 E N -0.366 119.952 120.200 0.197 0.000 2.222 26 E HA 0.554 4.904 4.350 -0.000 0.000 0.267 26 E C -0.846 175.868 176.600 0.190 0.000 0.884 26 E CA -0.692 55.807 56.400 0.164 0.000 0.764 26 E CB 2.351 32.111 29.700 0.099 0.000 1.169 26 E HN 0.257 nan 8.360 nan 0.000 0.413 27 V N 5.212 125.191 119.914 0.108 0.000 2.427 27 V HA 0.267 4.387 4.120 -0.000 0.000 0.268 27 V C 0.522 176.591 176.094 -0.042 0.000 1.046 27 V CA -0.004 62.267 62.300 -0.048 0.000 0.970 27 V CB 0.492 32.306 31.823 -0.015 0.000 1.001 27 V HN 0.633 nan 8.190 nan 0.000 0.476 28 R N 3.282 123.734 120.500 -0.081 0.000 2.797 28 R HA 0.635 4.975 4.340 -0.000 0.000 0.251 28 R C 1.433 177.580 176.300 -0.255 0.000 1.107 28 R CA -0.273 55.696 56.100 -0.219 0.000 1.084 28 R CB 1.008 31.084 30.300 -0.372 0.000 1.205 28 R HN 0.645 nan 8.270 nan 0.000 0.515 29 A N 1.019 123.718 122.820 -0.202 0.000 1.978 29 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 29 A C 1.023 178.503 177.584 -0.173 0.000 1.170 29 A CA 2.014 53.962 52.037 -0.147 0.000 0.636 29 A CB -0.507 18.429 19.000 -0.107 0.000 0.810 29 A HN 0.793 nan 8.150 nan 0.000 0.448 30 D N -1.969 118.257 120.400 -0.290 0.000 2.336 30 D HA 0.039 4.679 4.640 -0.000 0.000 0.228 30 D C 0.623 176.785 176.300 -0.229 0.000 1.120 30 D CA 0.298 54.152 54.000 -0.243 0.000 0.839 30 D CB -0.915 39.745 40.800 -0.233 0.000 0.932 30 D HN 0.712 nan 8.370 nan 0.000 0.509 31 H N -0.669 118.275 119.070 -0.209 0.000 2.755 31 H HA 0.315 4.871 4.556 -0.000 0.000 0.273 31 H C 0.417 175.649 175.328 -0.160 0.000 1.055 31 H CA -0.516 55.340 56.048 -0.319 0.000 1.191 31 H CB 1.055 30.306 29.762 -0.852 0.000 1.536 31 H HN -0.032 nan 8.280 nan 0.000 0.529 32 L N 1.933 123.161 121.223 0.008 0.000 2.439 32 L HA 0.137 4.476 4.340 -0.000 0.000 0.261 32 L C 0.434 177.364 176.870 0.101 0.000 1.153 32 L CA -0.735 54.131 54.840 0.044 0.000 0.808 32 L CB 0.572 42.635 42.059 0.006 0.000 1.126 32 L HN 0.371 nan 8.230 nan 0.000 0.460 33 N N 0.767 119.522 118.700 0.091 0.000 2.566 33 N HA 0.264 5.004 4.740 -0.000 0.000 0.299 33 N C 0.456 175.958 175.510 -0.014 0.000 1.277 33 N CA -0.809 52.281 53.050 0.066 0.000 0.965 33 N CB 0.092 38.511 38.487 -0.113 0.000 1.142 33 N HN 0.406 nan 8.380 nan 0.000 0.596 34 L N -3.266 117.890 121.223 -0.112 0.000 2.549 34 L HA 0.125 4.465 4.340 -0.000 0.000 0.229 34 L C 1.014 177.851 176.870 -0.056 0.000 1.158 34 L CA 1.387 56.156 54.840 -0.119 0.000 0.842 34 L CB -1.715 40.231 42.059 -0.188 0.000 0.952 34 L HN 0.618 nan 8.230 nan 0.000 0.452 35 H N -0.146 118.913 119.070 -0.019 0.000 2.586 35 H HA 0.426 4.981 4.556 -0.000 0.000 0.273 35 H C 1.436 176.756 175.328 -0.014 0.000 0.997 35 H CA 0.024 56.059 56.048 -0.023 0.000 1.177 35 H CB 0.488 30.226 29.762 -0.040 0.000 1.471 35 H HN 0.470 nan 8.280 nan 0.000 0.538 36 G N 1.920 110.776 108.800 0.094 0.000 2.136 36 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.242 36 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.242 36 G C 0.474 175.403 174.900 0.048 0.000 0.989 36 G CA 0.528 45.661 45.100 0.055 0.000 0.682 36 G HN 0.531 nan 8.290 nan 0.000 0.522 37 T N -2.790 111.800 114.554 0.059 0.000 2.910 37 T HA 0.856 5.206 4.350 -0.000 0.000 0.287 37 T C 0.500 175.231 174.700 0.051 0.000 1.050 37 T CA 0.267 62.398 62.100 0.050 0.000 1.011 37 T CB 1.867 70.768 68.868 0.054 0.000 1.195 37 T HN 1.811 nan 8.240 nan 0.000 0.540 38 A N 1.881 124.741 122.820 0.067 0.000 2.566 38 A HA 0.187 4.507 4.320 -0.000 0.000 0.245 38 A C 0.575 178.242 177.584 0.137 0.000 1.056 38 A CA -0.094 52.006 52.037 0.105 0.000 0.757 38 A CB -0.767 18.333 19.000 0.168 0.000 0.979 38 A HN 0.928 nan 8.150 nan 0.000 0.508 39 H N 2.425 121.546 119.070 0.086 0.000 2.964 39 H HA 0.079 4.635 4.556 -0.000 0.000 0.328 39 H C 1.604 177.012 175.328 0.134 0.000 1.030 39 H CA 1.086 57.183 56.048 0.082 0.000 1.445 39 H CB 0.975 30.797 29.762 0.100 0.000 1.449 39 H HN 0.707 nan 8.280 nan 0.000 0.581 40 G N 3.314 112.019 108.800 -0.157 0.000 2.485 40 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.221 40 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.221 40 G C 1.589 176.743 174.900 0.422 0.000 1.115 40 G CA 0.602 45.705 45.100 0.005 0.000 0.751 40 G HN 0.705 nan 8.290 nan 0.000 0.567 41 G N -0.166 109.052 108.800 0.696 0.000 2.511 41 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 41 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 41 G C 1.450 176.599 174.900 0.416 0.000 1.133 41 G CA 0.606 46.017 45.100 0.518 0.000 0.792 41 G HN 0.370 nan 8.290 nan 0.000 0.539 42 F N 1.189 121.295 119.950 0.260 0.000 2.128 42 F HA 0.172 4.699 4.527 -0.000 0.000 0.295 42 F C 2.370 178.217 175.800 0.079 0.000 1.100 42 F CA 0.891 58.927 58.000 0.060 0.000 1.260 42 F CB -0.164 38.825 39.000 -0.018 0.000 1.009 42 F HN 0.004 nan 8.300 nan 0.000 0.476 43 L N -0.871 120.484 121.223 0.220 0.000 2.083 43 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 43 L C 2.383 179.276 176.870 0.039 0.000 1.083 43 L CA 1.685 56.584 54.840 0.098 0.000 0.752 43 L CB -1.056 41.179 42.059 0.294 0.000 0.899 43 L HN 0.267 nan 8.230 nan 0.000 0.433 44 Y N 0.793 121.144 120.300 0.084 0.000 2.200 44 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 44 Y C 2.534 178.416 175.900 -0.029 0.000 1.137 44 Y CA 1.223 59.368 58.100 0.075 0.000 1.163 44 Y CB -0.260 38.319 38.460 0.198 0.000 0.988 44 Y HN 0.088 nan 8.280 nan 0.000 0.518 45 A N 0.339 123.268 122.820 0.181 0.000 1.908 45 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 45 A C 2.192 179.639 177.584 -0.228 0.000 1.181 45 A CA 1.913 53.985 52.037 0.059 0.000 0.627 45 A CB -1.310 17.688 19.000 -0.003 0.000 0.818 45 A HN 0.585 nan 8.150 nan 0.000 0.445 46 L N -0.259 120.726 121.223 -0.397 0.000 1.994 46 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 46 L C 2.654 179.297 176.870 -0.379 0.000 1.071 46 L CA 2.506 57.095 54.840 -0.419 0.000 0.745 46 L CB -0.923 40.855 42.059 -0.470 0.000 0.892 46 L HN 0.327 nan 8.230 nan 0.000 0.431 47 A N -0.858 121.683 122.820 -0.465 0.000 1.902 47 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 47 A C 2.097 179.100 177.584 -0.969 0.000 1.181 47 A CA 1.823 53.442 52.037 -0.696 0.000 0.623 47 A CB -1.113 17.403 19.000 -0.807 0.000 0.818 47 A HN 0.622 nan 8.150 nan 0.000 0.443 48 D N -0.624 119.211 120.400 -0.941 0.000 2.144 48 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 48 D C 2.074 178.253 176.300 -0.202 0.000 0.984 48 D CA 1.603 55.249 54.000 -0.589 0.000 0.834 48 D CB 0.007 40.617 40.800 -0.316 0.000 0.955 48 D HN 0.340 nan 8.370 nan 0.000 0.465 49 S N -0.407 115.166 115.700 -0.212 0.000 2.348 49 S HA -0.166 4.303 4.470 -0.000 0.000 0.221 49 S C 2.110 176.615 174.600 -0.159 0.000 1.033 49 S CA 1.191 59.308 58.200 -0.138 0.000 1.010 49 S CB -0.567 62.547 63.200 -0.145 0.000 0.891 49 S HN 0.481 nan 8.310 nan 0.000 0.442 50 A N 1.010 123.713 122.820 -0.195 0.000 1.933 50 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 50 A C 1.906 179.399 177.584 -0.152 0.000 1.175 50 A CA 1.518 53.460 52.037 -0.158 0.000 0.628 50 A CB -0.853 18.056 19.000 -0.152 0.000 0.814 50 A HN 0.515 nan 8.150 nan 0.000 0.444 51 F N 1.299 121.028 119.950 -0.369 0.000 2.095 51 F HA -0.099 4.427 4.527 -0.000 0.000 0.298 51 F C 2.428 178.019 175.800 -0.347 0.000 1.104 51 F CA 1.283 59.068 58.000 -0.358 0.000 1.232 51 F CB -0.743 38.047 39.000 -0.350 0.000 0.987 51 F HN 0.235 nan 8.300 nan 0.000 0.475 52 A N 0.892 123.451 122.820 -0.435 0.000 1.902 52 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 52 A C 2.373 179.736 177.584 -0.369 0.000 1.181 52 A CA 1.796 53.540 52.037 -0.488 0.000 0.623 52 A CB -1.234 17.630 19.000 -0.226 0.000 0.818 52 A HN 0.522 nan 8.150 nan 0.000 0.443 53 L N -0.809 120.260 121.223 -0.256 0.000 2.017 53 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 53 L C 3.139 179.877 176.870 -0.220 0.000 1.073 53 L CA 1.113 55.837 54.840 -0.194 0.000 0.745 53 L CB -0.602 41.374 42.059 -0.139 0.000 0.894 53 L HN 0.446 nan 8.230 nan 0.000 0.432 54 A N 0.322 122.979 122.820 -0.271 0.000 1.858 54 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 54 A C 2.541 179.924 177.584 -0.336 0.000 1.190 54 A CA 2.240 54.127 52.037 -0.250 0.000 0.617 54 A CB -0.909 17.952 19.000 -0.233 0.000 0.827 54 A HN 0.524 nan 8.150 nan 0.000 0.443 55 S N 0.333 115.619 115.700 -0.691 0.000 2.383 55 S HA -0.183 4.286 4.470 -0.000 0.000 0.229 55 S C 1.554 176.020 174.600 -0.222 0.000 1.030 55 S CA 1.411 59.294 58.200 -0.528 0.000 1.002 55 S CB -0.719 62.032 63.200 -0.749 0.000 0.829 55 S HN 0.578 nan 8.310 nan 0.000 0.467 56 N N 1.752 120.311 118.700 -0.235 0.000 2.550 56 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 56 N C 1.645 177.102 175.510 -0.088 0.000 1.110 56 N CA 1.424 54.391 53.050 -0.138 0.000 0.912 56 N CB -0.438 37.968 38.487 -0.137 0.000 0.968 56 N HN 0.860 nan 8.380 nan 0.000 0.448 57 T N -1.801 112.704 114.554 -0.082 0.000 3.035 57 T HA 0.076 4.425 4.350 -0.000 0.000 0.268 57 T C 1.543 176.231 174.700 -0.021 0.000 1.109 57 T CA 0.458 62.530 62.100 -0.048 0.000 1.119 57 T CB 0.157 69.002 68.868 -0.037 0.000 0.900 57 T HN -0.045 nan 8.240 nan 0.000 0.503 58 R N 1.523 122.018 120.500 -0.010 0.000 2.317 58 R HA 0.479 4.819 4.340 -0.000 0.000 0.208 58 R C 1.330 177.625 176.300 -0.010 0.000 0.914 58 R CA 0.541 56.645 56.100 0.006 0.000 1.060 58 R CB -0.241 30.084 30.300 0.041 0.000 1.015 58 R HN 0.649 nan 8.270 nan 0.000 0.498 59 G N 1.519 110.306 108.800 -0.023 0.000 2.381 59 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.672 59 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.672 59 G C -2.916 171.968 174.900 -0.027 0.000 1.324 59 G CA -1.237 43.850 45.100 -0.022 0.000 0.975 59 G HN -0.122 nan 8.290 nan 0.000 0.593 60 P HA 0.410 nan 4.420 nan 0.000 0.261 60 P C -0.118 177.183 177.300 0.001 0.000 1.183 60 P CA 1.161 64.255 63.100 -0.010 0.000 0.761 60 P CB 0.936 32.641 31.700 0.007 0.000 0.785 61 A N 3.573 126.383 122.820 -0.016 0.000 2.455 61 A HA 0.570 4.890 4.320 -0.000 0.000 0.300 61 A C -1.179 176.405 177.584 0.001 0.000 1.040 61 A CA -0.757 51.280 52.037 0.001 0.000 0.697 61 A CB 2.084 21.052 19.000 -0.054 0.000 1.265 61 A HN 0.419 nan 8.150 nan 0.000 0.407 62 V N 1.970 121.935 119.914 0.085 0.000 2.628 62 V HA 0.789 4.908 4.120 -0.000 0.000 0.306 62 V C 0.544 176.716 176.094 0.131 0.000 1.045 62 V CA -0.059 62.291 62.300 0.083 0.000 0.905 62 V CB 1.528 33.407 31.823 0.094 0.000 0.997 62 V HN 1.822 nan 8.190 nan 0.000 0.436 63 A N 5.848 128.751 122.820 0.139 0.000 2.462 63 A HA 0.529 4.848 4.320 -0.000 0.000 0.243 63 A C 0.440 178.160 177.584 0.227 0.000 1.076 63 A CA 0.017 52.218 52.037 0.272 0.000 0.773 63 A CB 0.381 19.611 19.000 0.383 0.000 1.010 63 A HN 1.003 nan 8.150 nan 0.000 0.493 64 L N 1.156 122.528 121.223 0.249 0.000 2.590 64 L HA 0.262 4.602 4.340 -0.000 0.000 0.181 64 L C 1.007 177.955 176.870 0.130 0.000 1.134 64 L CA 0.606 55.548 54.840 0.170 0.000 0.850 64 L CB 0.109 42.277 42.059 0.182 0.000 1.172 64 L HN 0.666 nan 8.230 nan 0.000 0.498 65 S N -1.082 114.689 115.700 0.119 0.000 2.547 65 S HA 0.593 5.063 4.470 -0.000 0.000 0.281 65 S C -1.183 173.385 174.600 -0.052 0.000 1.118 65 S CA -0.629 57.596 58.200 0.040 0.000 0.947 65 S CB 1.390 64.600 63.200 0.016 0.000 1.053 65 S HN 0.217 nan 8.310 nan 0.000 0.482 66 C N 3.286 122.518 119.300 -0.112 0.000 2.802 66 C HA 0.786 5.246 4.460 -0.000 0.000 0.307 66 C C -0.364 174.436 174.990 -0.316 0.000 1.222 66 C CA -0.904 57.887 59.018 -0.378 0.000 1.580 66 C CB 1.732 29.267 27.740 -0.342 0.000 2.119 66 C HN 0.988 nan 8.230 nan 0.000 0.479 67 R N 1.705 121.886 120.500 -0.531 0.000 2.686 67 R HA 0.795 5.135 4.340 -0.000 0.000 0.283 67 R C -1.582 174.490 176.300 -0.381 0.000 0.978 67 R CA -0.526 55.384 56.100 -0.318 0.000 0.897 67 R CB 1.651 31.809 30.300 -0.236 0.000 1.192 67 R HN 0.795 nan 8.270 nan 0.000 0.457 68 M N 3.255 122.735 119.600 -0.199 0.000 2.263 68 M HA 0.393 4.873 4.480 -0.000 0.000 0.295 68 M C -1.927 174.134 176.300 -0.398 0.000 1.028 68 M CA -0.231 54.909 55.300 -0.268 0.000 0.921 68 M CB 1.991 34.517 32.600 -0.122 0.000 1.601 68 M HN 0.476 nan 8.290 nan 0.000 0.440 69 D N 4.408 124.507 120.400 -0.502 0.000 2.344 69 D HA 0.279 4.919 4.640 -0.000 0.000 0.239 69 D C -1.502 174.252 176.300 -0.911 0.000 1.064 69 D CA 0.100 53.804 54.000 -0.493 0.000 0.829 69 D CB 1.128 41.769 40.800 -0.264 0.000 1.129 69 D HN 0.533 nan 8.370 nan 0.000 0.506 70 Y N 1.456 121.518 120.300 -0.396 0.000 2.320 70 Y HA 0.203 4.752 4.550 -0.000 0.000 0.334 70 Y C 0.714 176.466 175.900 -0.246 0.000 1.055 70 Y CA -0.629 57.260 58.100 -0.351 0.000 1.143 70 Y CB 0.740 39.139 38.460 -0.103 0.000 1.193 70 Y HN 0.310 nan 8.280 nan 0.000 0.477 71 F N 0.031 120.087 119.950 0.176 0.000 2.619 71 F HA 0.370 4.897 4.527 -0.000 0.000 0.281 71 F C 0.324 176.183 175.800 0.099 0.000 1.065 71 F CA -0.590 57.475 58.000 0.109 0.000 1.304 71 F CB 0.252 39.293 39.000 0.068 0.000 1.059 71 F HN 0.165 nan 8.300 nan 0.000 0.648 72 R N 1.072 121.740 120.500 0.280 0.000 2.574 72 R HA 0.421 4.761 4.340 -0.000 0.000 0.288 72 R C -2.773 173.615 176.300 0.147 0.000 1.004 72 R CA -1.778 54.434 56.100 0.185 0.000 0.895 72 R CB 1.865 32.266 30.300 0.168 0.000 1.191 72 R HN -0.170 nan 8.270 nan 0.000 0.444 73 P HA 0.269 nan 4.420 nan 0.000 0.281 73 P C -0.939 176.412 177.300 0.085 0.000 1.249 73 P CA -0.345 62.806 63.100 0.086 0.000 0.810 73 P CB 1.214 32.948 31.700 0.057 0.000 1.008 74 L N 1.171 122.446 121.223 0.086 0.000 2.362 74 L HA 0.649 4.989 4.340 -0.000 0.000 0.271 74 L C 0.951 177.856 176.870 0.059 0.000 1.002 74 L CA -0.762 54.126 54.840 0.080 0.000 0.818 74 L CB 2.205 44.327 42.059 0.105 0.000 1.298 74 L HN 0.475 nan 8.230 nan 0.000 0.420 75 G N 0.653 109.480 108.800 0.045 0.000 2.531 75 G HA2 0.645 4.605 3.960 -0.000 0.000 0.313 75 G HA3 0.645 4.605 3.960 -0.000 0.000 0.313 75 G C -0.445 174.465 174.900 0.017 0.000 1.238 75 G CA -0.496 44.620 45.100 0.028 0.000 0.994 75 G HN 0.750 nan 8.290 nan 0.000 0.493 76 A N -1.523 121.297 122.820 0.000 0.000 2.498 76 A HA 0.517 4.837 4.320 -0.000 0.000 0.239 76 A C 1.534 179.116 177.584 -0.004 0.000 1.068 76 A CA 1.310 53.337 52.037 -0.017 0.000 0.766 76 A CB -0.281 18.701 19.000 -0.031 0.000 1.003 76 A HN 2.541 nan 8.150 nan 0.000 0.497 77 G N 0.453 109.251 108.800 -0.003 0.000 2.213 77 G HA2 0.153 4.113 3.960 -0.000 0.000 0.236 77 G HA3 0.153 4.113 3.960 -0.000 0.000 0.236 77 G C 0.622 175.539 174.900 0.028 0.000 0.991 77 G CA 0.359 45.465 45.100 0.010 0.000 0.629 77 G HN 2.235 nan 8.290 nan 0.000 0.517 78 A N 0.886 123.729 122.820 0.039 0.000 2.488 78 A HA 0.627 4.947 4.320 -0.000 0.000 0.249 78 A C 0.773 178.401 177.584 0.074 0.000 1.083 78 A CA 0.221 52.292 52.037 0.056 0.000 0.768 78 A CB 0.156 19.196 19.000 0.068 0.000 1.017 78 A HN 0.494 nan 8.150 nan 0.000 0.496 79 R N 1.320 121.859 120.500 0.065 0.000 2.254 79 R HA 0.477 4.817 4.340 -0.000 0.000 0.318 79 R C -0.717 175.628 176.300 0.075 0.000 1.031 79 R CA -0.310 55.831 56.100 0.069 0.000 0.905 79 R CB 1.479 31.808 30.300 0.049 0.000 1.050 79 R HN 0.499 nan 8.270 nan 0.000 0.456 80 V N 2.325 122.291 119.914 0.087 0.000 2.823 80 V HA 0.459 4.579 4.120 -0.000 0.000 0.312 80 V C -1.019 175.095 176.094 0.032 0.000 1.072 80 V CA -0.490 61.853 62.300 0.072 0.000 0.937 80 V CB 2.053 33.942 31.823 0.110 0.000 1.013 80 V HN 0.805 nan 8.190 nan 0.000 0.430 81 E N 4.153 124.360 120.200 0.013 0.000 2.356 81 E HA 0.765 5.115 4.350 -0.000 0.000 0.275 81 E C -1.606 174.977 176.600 -0.029 0.000 0.904 81 E CA -0.642 55.751 56.400 -0.011 0.000 0.757 81 E CB 2.304 32.005 29.700 0.002 0.000 1.232 81 E HN 1.036 nan 8.360 nan 0.000 0.442 82 A N 3.867 126.653 122.820 -0.056 0.000 2.374 82 A HA 0.664 4.984 4.320 -0.000 0.000 0.305 82 A C -0.818 176.734 177.584 -0.053 0.000 1.053 82 A CA -0.716 51.276 52.037 -0.075 0.000 0.726 82 A CB 1.110 20.020 19.000 -0.151 0.000 1.229 82 A HN 0.554 nan 8.150 nan 0.000 0.431 83 R N 2.173 122.657 120.500 -0.026 0.000 2.393 83 R HA 0.679 5.019 4.340 -0.000 0.000 0.315 83 R C -0.506 175.809 176.300 0.025 0.000 0.952 83 R CA -0.129 55.974 56.100 0.005 0.000 0.842 83 R CB 1.399 31.712 30.300 0.021 0.000 1.163 83 R HN 0.942 nan 8.270 nan 0.000 0.450 84 A N 4.189 127.033 122.820 0.041 0.000 2.290 84 A HA 0.577 4.896 4.320 -0.000 0.000 0.310 84 A C -0.616 177.075 177.584 0.178 0.000 1.202 84 A CA -0.590 51.513 52.037 0.110 0.000 0.837 84 A CB 1.035 20.081 19.000 0.076 0.000 1.139 84 A HN 0.640 nan 8.150 nan 0.000 0.509 85 V N 0.367 120.419 119.914 0.229 0.000 2.709 85 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 85 V C -0.334 175.876 176.094 0.194 0.000 1.062 85 V CA -0.847 61.569 62.300 0.193 0.000 0.901 85 V CB 1.499 33.383 31.823 0.103 0.000 1.003 85 V HN 0.928 nan 8.190 nan 0.000 0.425 86 E N 1.809 122.061 120.200 0.086 0.000 2.290 86 E HA 0.371 4.721 4.350 -0.000 0.000 0.277 86 E C 0.698 177.188 176.600 -0.185 0.000 1.035 86 E CA 0.086 56.322 56.400 -0.273 0.000 0.873 86 E CB 1.725 31.294 29.700 -0.219 0.000 1.029 86 E HN 0.911 nan 8.360 nan 0.000 0.419 87 V N 1.147 120.923 119.914 -0.231 0.000 3.621 87 V HA 0.329 4.448 4.120 -0.000 0.000 0.263 87 V C 0.204 176.222 176.094 -0.126 0.000 1.272 87 V CA 0.011 62.239 62.300 -0.120 0.000 1.080 87 V CB 0.075 31.857 31.823 -0.067 0.000 0.816 87 V HN 0.546 nan 8.190 nan 0.000 0.451 88 N N -0.143 118.442 118.700 -0.192 0.000 2.431 88 N HA 0.583 5.323 4.740 -0.000 0.000 0.275 88 N C -1.857 173.550 175.510 -0.172 0.000 1.091 88 N CA -0.421 52.546 53.050 -0.139 0.000 0.922 88 N CB 2.334 40.768 38.487 -0.089 0.000 1.666 88 N HN 0.284 nan 8.380 nan 0.000 0.484 89 L N 2.719 123.875 121.223 -0.113 0.000 2.441 89 L HA 0.779 5.119 4.340 -0.000 0.000 0.270 89 L C -0.891 175.943 176.870 -0.059 0.000 0.973 89 L CA -0.155 54.632 54.840 -0.089 0.000 0.842 89 L CB 1.374 43.388 42.059 -0.075 0.000 1.239 89 L HN 0.731 nan 8.230 nan 0.000 0.406 90 S N 3.667 119.334 115.700 -0.056 0.000 2.806 90 S HA 0.582 5.052 4.470 -0.000 0.000 0.315 90 S C 0.906 175.467 174.600 -0.066 0.000 1.127 90 S CA -0.341 57.827 58.200 -0.054 0.000 0.918 90 S CB 1.498 64.667 63.200 -0.052 0.000 1.240 90 S HN 0.761 nan 8.310 nan 0.000 0.552 91 R N 0.050 120.508 120.500 -0.069 0.000 2.075 91 R HA 0.106 4.446 4.340 -0.000 0.000 0.232 91 R C 1.650 177.865 176.300 -0.141 0.000 1.126 91 R CA 1.173 57.224 56.100 -0.081 0.000 0.963 91 R CB -0.052 30.210 30.300 -0.063 0.000 0.858 91 R HN 0.544 nan 8.270 nan 0.000 0.435 92 R N -0.338 120.048 120.500 -0.190 0.000 2.335 92 R HA 0.126 4.466 4.340 -0.000 0.000 0.210 92 R C 0.185 176.230 176.300 -0.425 0.000 0.892 92 R CA 0.733 56.600 56.100 -0.389 0.000 1.048 92 R CB 1.191 31.256 30.300 -0.392 0.000 1.067 92 R HN 0.337 nan 8.270 nan 0.000 0.524 93 T N -2.414 112.023 114.554 -0.196 0.000 2.864 93 T HA 0.830 5.179 4.350 -0.000 0.000 0.299 93 T C -1.160 173.526 174.700 -0.024 0.000 1.166 93 T CA -0.822 61.222 62.100 -0.093 0.000 1.007 93 T CB 2.756 71.607 68.868 -0.029 0.000 1.219 93 T HN 0.062 nan 8.240 nan 0.000 0.506 94 A N 1.040 123.895 122.820 0.058 0.000 2.547 94 A HA 0.762 5.082 4.320 -0.000 0.000 0.297 94 A C -0.529 177.135 177.584 0.134 0.000 1.056 94 A CA -0.836 51.231 52.037 0.050 0.000 0.688 94 A CB 1.692 20.784 19.000 0.153 0.000 1.282 94 A HN 0.950 nan 8.150 nan 0.000 0.400 95 T N 1.653 116.155 114.554 -0.086 0.000 2.861 95 T HA 0.700 5.050 4.350 -0.000 0.000 0.287 95 T C -1.498 173.087 174.700 -0.192 0.000 1.003 95 T CA -0.015 62.110 62.100 0.042 0.000 0.977 95 T CB 0.702 69.573 68.868 0.005 0.000 0.996 95 T HN 0.417 nan 8.240 nan 0.000 0.448 96 Y N 0.892 121.318 120.300 0.210 0.000 2.499 96 Y HA 0.628 5.178 4.550 -0.000 0.000 0.347 96 Y C 0.251 176.239 175.900 0.147 0.000 0.987 96 Y CA -1.350 56.876 58.100 0.209 0.000 1.044 96 Y CB 1.647 40.331 38.460 0.372 0.000 1.245 96 Y HN 0.464 nan 8.280 nan 0.000 0.461 97 R N 1.648 122.296 120.500 0.246 0.000 2.393 97 R HA 0.811 5.150 4.340 -0.000 0.000 0.310 97 R C -2.114 174.306 176.300 0.200 0.000 0.968 97 R CA -0.576 55.631 56.100 0.177 0.000 0.867 97 R CB 1.044 31.403 30.300 0.098 0.000 1.124 97 R HN 0.578 nan 8.270 nan 0.000 0.450 98 V N 4.538 124.574 119.914 0.204 0.000 2.407 98 V HA 0.260 4.379 4.120 -0.000 0.000 0.291 98 V C -0.586 175.544 176.094 0.060 0.000 1.018 98 V CA -0.780 61.574 62.300 0.089 0.000 0.842 98 V CB 1.561 33.327 31.823 -0.095 0.000 0.996 98 V HN 0.842 nan 8.190 nan 0.000 0.426 99 E N 3.496 123.721 120.200 0.041 0.000 2.200 99 E HA 0.477 4.826 4.350 -0.000 0.000 0.283 99 E C -0.999 175.608 176.600 0.011 0.000 1.015 99 E CA -0.554 55.874 56.400 0.046 0.000 0.819 99 E CB 2.328 32.065 29.700 0.060 0.000 1.081 99 E HN 0.441 nan 8.360 nan 0.000 0.397 100 V N 4.295 124.214 119.914 0.008 0.000 2.370 100 V HA 0.267 4.387 4.120 -0.000 0.000 0.279 100 V C 0.160 176.278 176.094 0.040 0.000 1.029 100 V CA -0.604 61.692 62.300 -0.007 0.000 0.870 100 V CB 0.926 32.728 31.823 -0.034 0.000 0.984 100 V HN 0.487 nan 8.190 nan 0.000 0.451 101 V N 1.951 121.887 119.914 0.037 0.000 2.962 101 V HA 0.956 5.076 4.120 -0.000 0.000 0.313 101 V C -0.451 175.675 176.094 0.053 0.000 1.099 101 V CA -0.584 61.749 62.300 0.055 0.000 0.971 101 V CB 2.192 34.043 31.823 0.046 0.000 1.028 101 V HN 0.740 nan 8.190 nan 0.000 0.430 102 S N 1.254 116.991 115.700 0.061 0.000 2.614 102 S HA 0.475 4.945 4.470 -0.000 0.000 0.275 102 S C -0.274 174.357 174.600 0.051 0.000 1.161 102 S CA -0.119 58.116 58.200 0.058 0.000 0.969 102 S CB 1.032 64.275 63.200 0.072 0.000 1.059 102 S HN 1.140 nan 8.310 nan 0.000 0.482 103 E N 2.659 122.883 120.200 0.041 0.000 2.297 103 E HA -0.250 4.100 4.350 -0.000 0.000 0.228 103 E C 0.890 177.510 176.600 0.032 0.000 1.213 103 E CA 0.733 57.153 56.400 0.034 0.000 0.712 103 E CB -1.729 27.992 29.700 0.034 0.000 1.202 103 E HN 1.491 nan 8.360 nan 0.000 0.376 104 G N -0.149 108.670 108.800 0.031 0.000 2.189 104 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.267 104 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.267 104 G C 0.231 175.152 174.900 0.034 0.000 0.975 104 G CA 1.122 46.239 45.100 0.028 0.000 0.644 104 G HN 0.311 nan 8.290 nan 0.000 0.537 105 K N -0.540 119.887 120.400 0.046 0.000 2.156 105 K HA 0.638 4.958 4.320 -0.000 0.000 0.250 105 K C -0.442 176.209 176.600 0.085 0.000 0.955 105 K CA -1.175 55.146 56.287 0.057 0.000 0.855 105 K CB 2.009 34.545 32.500 0.059 0.000 1.101 105 K HN 0.052 nan 8.250 nan 0.000 0.434 106 L N 3.617 124.904 121.223 0.106 0.000 2.407 106 L HA 0.038 4.378 4.340 -0.000 0.000 0.282 106 L C 0.513 177.547 176.870 0.273 0.000 1.110 106 L CA 0.470 55.417 54.840 0.179 0.000 0.863 106 L CB 0.786 42.961 42.059 0.193 0.000 1.207 106 L HN 0.557 nan 8.230 nan 0.000 0.454 107 V N 4.683 124.719 119.914 0.203 0.000 2.649 107 V HA 0.360 4.480 4.120 -0.000 0.000 0.248 107 V C 0.886 177.042 176.094 0.105 0.000 1.054 107 V CA 1.056 63.466 62.300 0.183 0.000 1.073 107 V CB -0.541 31.357 31.823 0.125 0.000 0.699 107 V HN 0.899 nan 8.190 nan 0.000 0.463 108 A N -0.535 122.277 122.820 -0.013 0.000 2.608 108 A HA 0.723 5.043 4.320 -0.000 0.000 0.292 108 A C -2.090 175.345 177.584 -0.249 0.000 1.066 108 A CA -0.403 51.384 52.037 -0.417 0.000 0.676 108 A CB 1.642 20.434 19.000 -0.347 0.000 1.277 108 A HN 0.082 nan 8.150 nan 0.000 0.413 109 L N 0.895 121.880 121.223 -0.398 0.000 2.356 109 L HA 0.870 5.210 4.340 -0.000 0.000 0.277 109 L C -1.460 175.360 176.870 -0.084 0.000 0.996 109 L CA -0.509 54.288 54.840 -0.071 0.000 0.822 109 L CB 1.353 43.491 42.059 0.131 0.000 1.256 109 L HN 0.752 nan 8.230 nan 0.000 0.413 110 F N 3.499 123.340 119.950 -0.182 0.000 2.495 110 F HA 0.796 5.323 4.527 -0.000 0.000 0.327 110 F C -0.682 175.010 175.800 -0.180 0.000 1.103 110 F CA -0.123 57.742 58.000 -0.225 0.000 0.949 110 F CB 2.067 40.891 39.000 -0.293 0.000 1.142 110 F HN 0.508 nan 8.300 nan 0.000 0.457 111 T N 4.114 118.279 114.554 -0.648 0.000 2.879 111 T HA 0.737 5.087 4.350 -0.000 0.000 0.290 111 T C -0.460 173.728 174.700 -0.855 0.000 0.993 111 T CA -0.772 61.062 62.100 -0.444 0.000 0.975 111 T CB 1.385 70.101 68.868 -0.252 0.000 0.981 111 T HN 0.954 nan 8.240 nan 0.000 0.439 112 G N 1.187 109.655 108.800 -0.554 0.000 2.667 112 G HA2 0.647 4.606 3.960 -0.000 0.000 0.298 112 G HA3 0.647 4.606 3.960 -0.000 0.000 0.298 112 G C -1.175 173.730 174.900 0.009 0.000 1.377 112 G CA -0.594 44.102 45.100 -0.674 0.000 0.964 112 G HN 0.618 nan 8.290 nan 0.000 0.493 113 T N 0.467 115.133 114.554 0.187 0.000 2.861 113 T HA 0.647 4.997 4.350 -0.000 0.000 0.287 113 T C 0.166 175.139 174.700 0.455 0.000 1.003 113 T CA -0.441 61.865 62.100 0.343 0.000 0.977 113 T CB 1.567 70.534 68.868 0.165 0.000 0.996 113 T HN 1.081 nan 8.240 nan 0.000 0.448 114 V N 0.685 120.848 119.914 0.416 0.000 2.994 114 V HA 0.847 4.966 4.120 -0.000 0.000 0.318 114 V C -0.945 175.290 176.094 0.235 0.000 1.085 114 V CA -1.246 61.231 62.300 0.294 0.000 0.998 114 V CB 1.684 33.587 31.823 0.133 0.000 1.063 114 V HN 0.751 nan 8.190 nan 0.000 0.447 115 F N 2.308 122.310 119.950 0.086 0.000 2.411 115 F HA 0.649 5.176 4.527 -0.000 0.000 0.352 115 F C 0.545 176.368 175.800 0.039 0.000 1.123 115 F CA -0.812 57.224 58.000 0.059 0.000 1.044 115 F CB 1.226 40.254 39.000 0.048 0.000 1.135 115 F HN 0.545 nan 8.300 nan 0.000 0.461 116 R N 7.288 127.544 120.500 -0.407 0.000 2.248 116 R HA 0.385 4.725 4.340 -0.000 0.000 0.328 116 R C -0.462 175.730 176.300 -0.179 0.000 1.067 116 R CA -0.417 55.555 56.100 -0.214 0.000 0.924 116 R CB 0.668 30.847 30.300 -0.201 0.000 1.013 116 R HN 0.688 nan 8.270 nan 0.000 0.454 117 L N 0.000 121.272 121.223 0.081 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.945 54.840 0.175 0.000 0.813 117 L CB 0.000 42.161 42.059 0.170 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502