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 1wlv_1_F 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 0.000 176.338 176.300 0.063 0.000 2.045 3 D CA 0.000 54.023 54.000 0.038 0.000 0.868 3 D CB 0.000 40.819 40.800 0.032 0.000 0.688 4 P HA -0.086 nan 4.420 nan 0.000 0.215 4 P C 1.452 178.854 177.300 0.169 0.000 1.157 4 P CA 0.606 63.768 63.100 0.103 0.000 0.874 4 P CB 0.077 31.834 31.700 0.095 0.000 0.790 5 F N -0.595 119.366 119.950 0.018 0.000 2.134 5 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 5 F C 2.238 178.057 175.800 0.032 0.000 1.097 5 F CA 1.355 59.372 58.000 0.028 0.000 1.264 5 F CB -0.821 38.195 39.000 0.027 0.000 1.001 5 F HN -0.199 nan 8.300 nan 0.000 0.479 6 M N -0.322 119.299 119.600 0.034 0.000 2.108 6 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 6 M C 2.274 178.538 176.300 -0.061 0.000 1.066 6 M CA 2.136 57.394 55.300 -0.069 0.000 1.107 6 M CB -0.654 31.933 32.600 -0.021 0.000 1.356 6 M HN 0.202 nan 8.290 nan 0.000 0.406 7 E N 0.415 120.610 120.200 -0.008 0.000 2.077 7 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 7 E C 1.927 178.526 176.600 -0.001 0.000 0.989 7 E CA 1.272 57.674 56.400 0.003 0.000 0.800 7 E CB 0.028 29.741 29.700 0.021 0.000 0.746 7 E HN 0.478 nan 8.360 nan 0.000 0.452 8 A N 0.784 123.602 122.820 -0.005 0.000 1.972 8 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 8 A C 2.090 179.659 177.584 -0.025 0.000 1.169 8 A CA 0.926 52.965 52.037 0.002 0.000 0.635 8 A CB -0.444 18.593 19.000 0.061 0.000 0.810 8 A HN 0.312 nan 8.150 nan 0.000 0.446 9 L N -1.369 119.779 121.223 -0.124 0.000 2.492 9 L HA 0.145 4.485 4.340 -0.000 0.000 0.223 9 L C 1.674 178.631 176.870 0.145 0.000 1.132 9 L CA 0.559 55.388 54.840 -0.018 0.000 0.850 9 L CB -0.276 41.631 42.059 -0.254 0.000 0.966 9 L HN 0.584 nan 8.230 nan 0.000 0.454 10 G N 0.562 109.400 108.800 0.063 0.000 2.137 10 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 10 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 10 G C 0.185 175.127 174.900 0.071 0.000 1.002 10 G CA -0.223 44.923 45.100 0.077 0.000 0.702 10 G HN 0.208 nan 8.290 nan 0.000 0.515 11 L N -0.443 120.796 121.223 0.027 0.000 2.436 11 L HA 0.576 4.916 4.340 -0.000 0.000 0.265 11 L C 0.690 177.560 176.870 -0.001 0.000 1.168 11 L CA -0.204 54.637 54.840 0.002 0.000 0.815 11 L CB 1.209 43.232 42.059 -0.061 0.000 1.109 11 L HN 0.211 nan 8.230 nan 0.000 0.462 12 K N 1.202 121.602 120.400 -0.001 0.000 2.427 12 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 12 K C -1.390 175.206 176.600 -0.007 0.000 0.931 12 K CA -0.683 55.604 56.287 0.000 0.000 0.793 12 K CB 2.172 34.679 32.500 0.012 0.000 1.211 12 K HN 0.311 nan 8.250 nan 0.000 0.426 13 V N 6.552 126.461 119.914 -0.008 0.000 2.455 13 V HA 0.109 4.229 4.120 -0.000 0.000 0.273 13 V C 1.041 177.141 176.094 0.011 0.000 1.045 13 V CA -0.096 62.199 62.300 -0.009 0.000 0.976 13 V CB 0.906 32.717 31.823 -0.020 0.000 0.993 13 V HN 0.827 nan 8.190 nan 0.000 0.475 14 L N 3.229 124.470 121.223 0.031 0.000 2.357 14 L HA 0.323 4.663 4.340 -0.000 0.000 0.211 14 L C 0.555 177.500 176.870 0.125 0.000 1.075 14 L CA 0.467 55.343 54.840 0.060 0.000 0.830 14 L CB 0.136 42.226 42.059 0.053 0.000 0.996 14 L HN 0.716 nan 8.230 nan 0.000 0.467 15 H N -0.468 118.594 119.070 -0.014 0.000 2.954 15 H HA 0.622 5.178 4.556 -0.000 0.000 0.361 15 H C -1.694 173.626 175.328 -0.014 0.000 1.122 15 H CA -0.775 55.267 56.048 -0.010 0.000 1.217 15 H CB 2.012 31.771 29.762 -0.005 0.000 1.776 15 H HN -0.172 nan 8.280 nan 0.000 0.533 16 L N 4.165 125.142 121.223 -0.410 0.000 2.476 16 L HA 0.882 5.222 4.340 -0.000 0.000 0.269 16 L C -1.581 175.089 176.870 -0.333 0.000 0.965 16 L CA 0.085 54.767 54.840 -0.263 0.000 0.845 16 L CB 1.348 43.319 42.059 -0.147 0.000 1.259 16 L HN 0.833 nan 8.230 nan 0.000 0.403 17 A N 4.541 127.239 122.820 -0.204 0.000 2.588 17 A HA 0.918 5.237 4.320 -0.000 0.000 0.290 17 A C -2.964 174.598 177.584 -0.036 0.000 1.136 17 A CA -1.499 50.463 52.037 -0.125 0.000 0.681 17 A CB 1.249 20.189 19.000 -0.101 0.000 1.282 17 A HN 0.486 nan 8.150 nan 0.000 0.421 18 P HA 0.228 nan 4.420 nan 0.000 0.256 18 P C 0.960 178.293 177.300 0.055 0.000 1.173 18 P CA 2.510 65.620 63.100 0.017 0.000 0.768 18 P CB 0.184 31.894 31.700 0.016 0.000 0.758 19 G N 2.523 111.373 108.800 0.083 0.000 2.166 19 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 19 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 19 G C -0.137 174.887 174.900 0.207 0.000 0.986 19 G CA 0.481 45.694 45.100 0.188 0.000 0.683 19 G HN 0.644 nan 8.290 nan 0.000 0.527 20 E N -1.483 118.783 120.200 0.109 0.000 2.383 20 E HA 0.836 5.186 4.350 -0.000 0.000 0.275 20 E C -0.532 176.102 176.600 0.057 0.000 0.918 20 E CA -0.758 55.711 56.400 0.114 0.000 0.764 20 E CB 2.058 31.840 29.700 0.138 0.000 1.252 20 E HN 1.460 nan 8.360 nan 0.000 0.449 21 A N 1.213 124.073 122.820 0.065 0.000 2.594 21 A HA 0.576 4.896 4.320 -0.000 0.000 0.296 21 A C -1.615 175.999 177.584 0.049 0.000 1.061 21 A CA -0.725 51.331 52.037 0.033 0.000 0.689 21 A CB 1.891 20.867 19.000 -0.039 0.000 1.280 21 A HN 0.383 nan 8.150 nan 0.000 0.406 22 V N 1.743 121.696 119.914 0.065 0.000 2.483 22 V HA 0.608 4.728 4.120 -0.000 0.000 0.297 22 V C -0.537 175.564 176.094 0.011 0.000 1.027 22 V CA -0.559 61.766 62.300 0.042 0.000 0.855 22 V CB 1.488 33.354 31.823 0.071 0.000 0.995 22 V HN 0.784 nan 8.190 nan 0.000 0.424 23 V N 3.501 123.399 119.914 -0.028 0.000 2.680 23 V HA 0.934 5.054 4.120 -0.000 0.000 0.309 23 V C 0.228 176.298 176.094 -0.041 0.000 1.052 23 V CA -0.391 61.883 62.300 -0.043 0.000 0.908 23 V CB 1.936 33.709 31.823 -0.084 0.000 1.001 23 V HN 1.028 nan 8.190 nan 0.000 0.431 24 A N 2.598 125.405 122.820 -0.022 0.000 2.384 24 A HA 1.053 5.373 4.320 -0.000 0.000 0.312 24 A C -0.032 177.563 177.584 0.019 0.000 1.113 24 A CA -0.039 51.997 52.037 -0.002 0.000 0.779 24 A CB 2.083 21.092 19.000 0.016 0.000 1.307 24 A HN 1.332 nan 8.150 nan 0.000 0.436 25 G N -0.674 108.163 108.800 0.062 0.000 2.663 25 G HA2 0.579 4.539 3.960 -0.000 0.000 0.299 25 G HA3 0.579 4.539 3.960 -0.000 0.000 0.299 25 G C -1.661 173.355 174.900 0.193 0.000 1.372 25 G CA -0.324 44.864 45.100 0.147 0.000 0.781 25 G HN 0.826 nan 8.290 nan 0.000 0.491 26 E N -0.773 119.578 120.200 0.252 0.000 2.314 26 E HA 0.489 4.839 4.350 -0.000 0.000 0.272 26 E C -1.036 175.674 176.600 0.182 0.000 0.884 26 E CA -0.717 55.789 56.400 0.178 0.000 0.753 26 E CB 2.634 32.389 29.700 0.092 0.000 1.213 26 E HN 0.217 nan 8.360 nan 0.000 0.432 27 V N 5.285 125.262 119.914 0.105 0.000 2.287 27 V HA 0.175 4.295 4.120 -0.000 0.000 0.246 27 V C 0.597 176.633 176.094 -0.097 0.000 1.165 27 V CA 0.094 62.377 62.300 -0.028 0.000 1.088 27 V CB -0.586 31.253 31.823 0.026 0.000 1.242 27 V HN 0.568 nan 8.190 nan 0.000 0.497 28 R N 2.813 123.167 120.500 -0.243 0.000 2.738 28 R HA 0.397 4.737 4.340 -0.000 0.000 0.275 28 R C 1.698 177.802 176.300 -0.326 0.000 1.121 28 R CA 0.108 55.992 56.100 -0.360 0.000 1.207 28 R CB 0.403 30.347 30.300 -0.593 0.000 1.141 28 R HN 0.597 nan 8.270 nan 0.000 0.571 29 A N 1.377 124.057 122.820 -0.233 0.000 1.978 29 A HA -0.184 4.135 4.320 -0.000 0.000 0.220 29 A C 1.429 178.908 177.584 -0.175 0.000 1.170 29 A CA 1.940 53.883 52.037 -0.156 0.000 0.636 29 A CB -0.530 18.404 19.000 -0.109 0.000 0.810 29 A HN 0.894 nan 8.150 nan 0.000 0.448 30 D N -1.397 118.835 120.400 -0.280 0.000 2.363 30 D HA -0.116 4.524 4.640 -0.000 0.000 0.226 30 D C 0.838 177.042 176.300 -0.159 0.000 1.020 30 D CA 0.801 54.670 54.000 -0.219 0.000 0.892 30 D CB -0.695 39.970 40.800 -0.225 0.000 0.900 30 D HN 0.772 nan 8.370 nan 0.000 0.531 31 H N -0.368 118.565 119.070 -0.229 0.000 2.586 31 H HA 0.300 4.856 4.556 -0.000 0.000 0.273 31 H C 0.535 175.783 175.328 -0.133 0.000 0.997 31 H CA -0.584 55.266 56.048 -0.331 0.000 1.177 31 H CB 0.819 30.032 29.762 -0.915 0.000 1.471 31 H HN -0.020 nan 8.280 nan 0.000 0.538 32 L N 1.841 123.082 121.223 0.031 0.000 2.439 32 L HA 0.135 4.475 4.340 -0.000 0.000 0.261 32 L C 0.442 177.386 176.870 0.124 0.000 1.153 32 L CA -0.803 54.077 54.840 0.066 0.000 0.808 32 L CB 0.605 42.677 42.059 0.021 0.000 1.126 32 L HN 0.356 nan 8.230 nan 0.000 0.460 33 N N 0.600 119.362 118.700 0.104 0.000 2.643 33 N HA 0.290 5.030 4.740 -0.000 0.000 0.305 33 N C 0.439 175.953 175.510 0.007 0.000 1.283 33 N CA -0.830 52.265 53.050 0.076 0.000 0.946 33 N CB 0.121 38.525 38.487 -0.139 0.000 1.149 33 N HN 0.385 nan 8.380 nan 0.000 0.600 34 L N -2.917 118.262 121.223 -0.073 0.000 2.450 34 L HA 0.094 4.434 4.340 -0.000 0.000 0.224 34 L C 1.141 178.043 176.870 0.053 0.000 1.149 34 L CA 1.411 56.224 54.840 -0.046 0.000 0.816 34 L CB -1.855 40.148 42.059 -0.093 0.000 0.932 34 L HN 0.624 nan 8.230 nan 0.000 0.449 35 H N -0.067 118.994 119.070 -0.015 0.000 2.551 35 H HA 0.393 4.949 4.556 -0.000 0.000 0.271 35 H C 1.462 176.785 175.328 -0.009 0.000 0.984 35 H CA 0.022 56.059 56.048 -0.018 0.000 1.164 35 H CB 0.407 30.148 29.762 -0.035 0.000 1.437 35 H HN 0.502 nan 8.280 nan 0.000 0.550 36 G N 1.905 110.769 108.800 0.106 0.000 2.143 36 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.249 36 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.249 36 G C 0.511 175.445 174.900 0.057 0.000 0.981 36 G CA 0.536 45.674 45.100 0.063 0.000 0.665 36 G HN 0.519 nan 8.290 nan 0.000 0.528 37 T N -2.485 112.109 114.554 0.067 0.000 2.940 37 T HA 0.841 5.191 4.350 -0.000 0.000 0.288 37 T C 0.505 175.246 174.700 0.069 0.000 1.045 37 T CA 0.272 62.409 62.100 0.062 0.000 1.018 37 T CB 1.952 70.857 68.868 0.062 0.000 1.151 37 T HN 1.805 nan 8.240 nan 0.000 0.529 38 A N 2.155 125.032 122.820 0.095 0.000 2.561 38 A HA 0.154 4.474 4.320 -0.000 0.000 0.251 38 A C 0.621 178.310 177.584 0.175 0.000 1.062 38 A CA -0.058 52.073 52.037 0.157 0.000 0.761 38 A CB -0.833 18.307 19.000 0.234 0.000 0.986 38 A HN 0.921 nan 8.150 nan 0.000 0.510 39 H N 2.422 121.565 119.070 0.120 0.000 2.928 39 H HA 0.050 4.606 4.556 -0.000 0.000 0.338 39 H C 1.626 177.033 175.328 0.133 0.000 1.047 39 H CA 1.226 57.331 56.048 0.095 0.000 1.435 39 H CB 0.948 30.775 29.762 0.109 0.000 1.428 39 H HN 0.704 nan 8.280 nan 0.000 0.590 40 G N 3.256 112.018 108.800 -0.063 0.000 2.462 40 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 40 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 40 G C 1.623 176.766 174.900 0.406 0.000 1.121 40 G CA 0.588 45.708 45.100 0.033 0.000 0.758 40 G HN 0.704 nan 8.290 nan 0.000 0.559 41 G N 0.041 109.219 108.800 0.631 0.000 2.448 41 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.218 41 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.218 41 G C 1.495 176.610 174.900 0.359 0.000 1.135 41 G CA 0.720 46.078 45.100 0.429 0.000 0.784 41 G HN 0.377 nan 8.290 nan 0.000 0.543 42 F N 1.221 121.297 119.950 0.210 0.000 2.163 42 F HA 0.167 4.694 4.527 -0.000 0.000 0.297 42 F C 2.314 178.150 175.800 0.061 0.000 1.094 42 F CA 0.835 58.854 58.000 0.032 0.000 1.290 42 F CB -0.195 38.767 39.000 -0.064 0.000 1.017 42 F HN 0.022 nan 8.300 nan 0.000 0.483 43 L N -0.898 120.343 121.223 0.029 0.000 2.046 43 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 43 L C 2.412 179.251 176.870 -0.052 0.000 1.077 43 L CA 1.690 56.491 54.840 -0.066 0.000 0.747 43 L CB -1.101 41.090 42.059 0.220 0.000 0.896 43 L HN 0.252 nan 8.230 nan 0.000 0.432 44 Y N 0.875 121.193 120.300 0.031 0.000 2.145 44 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 44 Y C 2.524 178.388 175.900 -0.059 0.000 1.145 44 Y CA 1.304 59.432 58.100 0.047 0.000 1.148 44 Y CB -0.289 38.278 38.460 0.179 0.000 0.981 44 Y HN 0.092 nan 8.280 nan 0.000 0.507 45 A N 0.300 123.224 122.820 0.174 0.000 1.908 45 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 45 A C 2.192 179.643 177.584 -0.221 0.000 1.181 45 A CA 1.861 53.943 52.037 0.073 0.000 0.627 45 A CB -1.295 17.777 19.000 0.122 0.000 0.818 45 A HN 0.584 nan 8.150 nan 0.000 0.445 46 L N -0.197 120.773 121.223 -0.422 0.000 1.994 46 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 46 L C 2.650 179.282 176.870 -0.397 0.000 1.071 46 L CA 2.484 57.053 54.840 -0.450 0.000 0.745 46 L CB -0.970 40.741 42.059 -0.581 0.000 0.892 46 L HN 0.327 nan 8.230 nan 0.000 0.431 47 A N -0.829 121.699 122.820 -0.486 0.000 1.902 47 A HA -0.282 4.037 4.320 -0.000 0.000 0.217 47 A C 2.105 179.102 177.584 -0.979 0.000 1.181 47 A CA 1.875 53.495 52.037 -0.695 0.000 0.623 47 A CB -1.133 17.393 19.000 -0.790 0.000 0.818 47 A HN 0.617 nan 8.150 nan 0.000 0.443 48 D N -0.616 119.194 120.400 -0.984 0.000 2.178 48 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 48 D C 2.036 178.215 176.300 -0.202 0.000 0.980 48 D CA 1.563 55.183 54.000 -0.634 0.000 0.842 48 D CB 0.022 40.617 40.800 -0.341 0.000 0.948 48 D HN 0.356 nan 8.370 nan 0.000 0.472 49 S N -0.540 115.032 115.700 -0.213 0.000 2.371 49 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 49 S C 2.077 176.590 174.600 -0.145 0.000 1.029 49 S CA 0.878 59.000 58.200 -0.129 0.000 0.978 49 S CB -0.326 62.801 63.200 -0.122 0.000 0.833 49 S HN 0.455 nan 8.310 nan 0.000 0.466 50 A N 1.069 123.780 122.820 -0.181 0.000 1.930 50 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 50 A C 1.869 179.380 177.584 -0.121 0.000 1.175 50 A CA 1.260 53.213 52.037 -0.139 0.000 0.627 50 A CB -0.787 18.130 19.000 -0.139 0.000 0.815 50 A HN 0.499 nan 8.150 nan 0.000 0.443 51 F N 1.297 121.041 119.950 -0.343 0.000 2.102 51 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 51 F C 2.421 178.034 175.800 -0.311 0.000 1.105 51 F CA 1.056 58.863 58.000 -0.321 0.000 1.239 51 F CB -0.733 38.070 39.000 -0.328 0.000 0.991 51 F HN 0.240 nan 8.300 nan 0.000 0.474 52 A N 0.901 123.510 122.820 -0.353 0.000 1.877 52 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 52 A C 2.388 179.776 177.584 -0.328 0.000 1.186 52 A CA 1.855 53.647 52.037 -0.408 0.000 0.620 52 A CB -1.219 17.663 19.000 -0.196 0.000 0.822 52 A HN 0.498 nan 8.150 nan 0.000 0.443 53 L N -0.896 120.190 121.223 -0.228 0.000 2.056 53 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 53 L C 3.128 179.876 176.870 -0.204 0.000 1.078 53 L CA 1.046 55.780 54.840 -0.176 0.000 0.749 53 L CB -0.597 41.390 42.059 -0.120 0.000 0.901 53 L HN 0.447 nan 8.230 nan 0.000 0.433 54 A N 0.316 122.985 122.820 -0.251 0.000 1.877 54 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 54 A C 2.545 179.898 177.584 -0.385 0.000 1.186 54 A CA 2.113 54.000 52.037 -0.250 0.000 0.620 54 A CB -0.766 18.103 19.000 -0.218 0.000 0.822 54 A HN 0.522 nan 8.150 nan 0.000 0.443 55 S N 0.227 115.491 115.700 -0.728 0.000 2.383 55 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 55 S C 1.535 175.985 174.600 -0.250 0.000 1.026 55 S CA 1.264 59.087 58.200 -0.628 0.000 0.981 55 S CB -0.743 61.977 63.200 -0.800 0.000 0.818 55 S HN 0.615 nan 8.310 nan 0.000 0.472 56 N N 1.699 120.253 118.700 -0.243 0.000 2.571 56 N HA -0.026 4.714 4.740 -0.000 0.000 0.189 56 N C 1.452 176.909 175.510 -0.088 0.000 1.154 56 N CA 1.340 54.306 53.050 -0.140 0.000 0.907 56 N CB -0.260 38.146 38.487 -0.135 0.000 0.977 56 N HN 0.828 nan 8.380 nan 0.000 0.449 57 T N -1.552 112.953 114.554 -0.082 0.000 3.035 57 T HA 0.069 4.419 4.350 -0.000 0.000 0.268 57 T C 1.577 176.265 174.700 -0.019 0.000 1.109 57 T CA 0.454 62.527 62.100 -0.046 0.000 1.119 57 T CB 0.145 68.992 68.868 -0.035 0.000 0.900 57 T HN -0.012 nan 8.240 nan 0.000 0.503 58 R N 1.459 121.954 120.500 -0.008 0.000 2.334 58 R HA 0.495 4.835 4.340 -0.000 0.000 0.216 58 R C 1.292 177.589 176.300 -0.005 0.000 0.905 58 R CA 0.516 56.623 56.100 0.011 0.000 1.064 58 R CB -0.077 30.253 30.300 0.050 0.000 1.046 58 R HN 0.630 nan 8.270 nan 0.000 0.508 59 G N 1.539 110.327 108.800 -0.020 0.000 2.355 59 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.619 59 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.619 59 G C -3.002 171.882 174.900 -0.026 0.000 1.337 59 G CA -1.230 43.858 45.100 -0.020 0.000 0.993 59 G HN -0.140 nan 8.290 nan 0.000 0.599 60 P HA 0.445 nan 4.420 nan 0.000 0.263 60 P C -0.113 177.187 177.300 -0.000 0.000 1.195 60 P CA 1.028 64.120 63.100 -0.012 0.000 0.762 60 P CB 1.168 32.870 31.700 0.004 0.000 0.799 61 A N 3.272 126.081 122.820 -0.018 0.000 2.594 61 A HA 0.663 4.983 4.320 -0.000 0.000 0.295 61 A C -0.690 176.886 177.584 -0.014 0.000 1.071 61 A CA -0.599 51.441 52.037 0.005 0.000 0.685 61 A CB 1.825 20.803 19.000 -0.036 0.000 1.285 61 A HN 0.391 nan 8.150 nan 0.000 0.405 62 V N -1.014 118.936 119.914 0.060 0.000 2.823 62 V HA 0.922 5.042 4.120 -0.000 0.000 0.312 62 V C 0.424 176.576 176.094 0.097 0.000 1.072 62 V CA -0.514 61.813 62.300 0.045 0.000 0.937 62 V CB 1.104 32.962 31.823 0.058 0.000 1.013 62 V HN 2.148 nan 8.190 nan 0.000 0.430 63 A N 2.550 125.440 122.820 0.117 0.000 2.511 63 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 63 A C 0.423 178.153 177.584 0.244 0.000 1.069 63 A CA 0.242 52.459 52.037 0.301 0.000 0.763 63 A CB 0.461 19.728 19.000 0.444 0.000 1.001 63 A HN 1.275 nan 8.150 nan 0.000 0.498 64 L N 2.221 123.608 121.223 0.273 0.000 2.541 64 L HA 0.384 4.724 4.340 -0.000 0.000 0.187 64 L C 0.841 177.796 176.870 0.142 0.000 1.098 64 L CA 1.643 56.594 54.840 0.186 0.000 0.846 64 L CB 0.198 42.385 42.059 0.214 0.000 1.151 64 L HN 0.680 nan 8.230 nan 0.000 0.492 65 S N -1.060 114.722 115.700 0.137 0.000 2.575 65 S HA 0.658 5.128 4.470 -0.000 0.000 0.278 65 S C -1.329 173.251 174.600 -0.034 0.000 1.139 65 S CA -0.681 57.551 58.200 0.053 0.000 0.954 65 S CB 0.826 64.044 63.200 0.030 0.000 1.054 65 S HN 0.263 nan 8.310 nan 0.000 0.483 66 C N 3.657 122.902 119.300 -0.092 0.000 2.797 66 C HA 0.742 5.201 4.460 -0.000 0.000 0.306 66 C C -0.274 174.531 174.990 -0.308 0.000 1.207 66 C CA -0.938 57.864 59.018 -0.360 0.000 1.507 66 C CB 1.584 29.123 27.740 -0.334 0.000 2.028 66 C HN 0.987 nan 8.230 nan 0.000 0.475 67 R N 1.902 122.091 120.500 -0.519 0.000 2.670 67 R HA 0.811 5.151 4.340 -0.000 0.000 0.289 67 R C -1.360 174.703 176.300 -0.396 0.000 0.965 67 R CA -0.528 55.377 56.100 -0.325 0.000 0.899 67 R CB 1.487 31.639 30.300 -0.247 0.000 1.173 67 R HN 0.755 nan 8.270 nan 0.000 0.456 68 M N 3.384 122.852 119.600 -0.219 0.000 2.204 68 M HA 0.371 4.851 4.480 -0.000 0.000 0.293 68 M C -1.954 174.083 176.300 -0.438 0.000 0.994 68 M CA -0.278 54.846 55.300 -0.295 0.000 0.925 68 M CB 1.905 34.429 32.600 -0.127 0.000 1.577 68 M HN 0.485 nan 8.290 nan 0.000 0.439 69 D N 4.633 124.714 120.400 -0.532 0.000 2.344 69 D HA 0.266 4.906 4.640 -0.000 0.000 0.239 69 D C -1.423 174.309 176.300 -0.946 0.000 1.064 69 D CA 0.109 53.789 54.000 -0.533 0.000 0.829 69 D CB 0.990 41.599 40.800 -0.317 0.000 1.129 69 D HN 0.517 nan 8.370 nan 0.000 0.506 70 Y N 1.501 121.549 120.300 -0.420 0.000 2.313 70 Y HA 0.186 4.736 4.550 -0.000 0.000 0.332 70 Y C 0.751 176.495 175.900 -0.259 0.000 1.071 70 Y CA -0.595 57.288 58.100 -0.361 0.000 1.169 70 Y CB 0.676 39.069 38.460 -0.111 0.000 1.192 70 Y HN 0.308 nan 8.280 nan 0.000 0.487 71 F N 0.160 120.216 119.950 0.177 0.000 2.619 71 F HA 0.373 4.900 4.527 0.000 0.000 0.281 71 F C 0.421 176.282 175.800 0.101 0.000 1.065 71 F CA -0.502 57.564 58.000 0.110 0.000 1.304 71 F CB 0.243 39.283 39.000 0.068 0.000 1.059 71 F HN 0.179 nan 8.300 nan 0.000 0.648 72 R N 0.698 121.368 120.500 0.283 0.000 2.673 72 R HA 0.427 4.767 4.340 -0.000 0.000 0.281 72 R C -2.741 173.648 176.300 0.149 0.000 0.991 72 R CA -1.791 54.422 56.100 0.187 0.000 0.896 72 R CB 1.950 32.351 30.300 0.168 0.000 1.201 72 R HN -0.176 nan 8.270 nan 0.000 0.457 73 P HA 0.290 nan 4.420 nan 0.000 0.279 73 P C -0.920 176.436 177.300 0.094 0.000 1.252 73 P CA -0.359 62.794 63.100 0.089 0.000 0.811 73 P CB 1.220 32.958 31.700 0.063 0.000 1.035 74 L N 0.695 121.977 121.223 0.098 0.000 2.381 74 L HA 0.616 4.956 4.340 -0.000 0.000 0.268 74 L C 0.846 177.764 176.870 0.080 0.000 0.997 74 L CA -0.771 54.127 54.840 0.098 0.000 0.818 74 L CB 2.271 44.408 42.059 0.131 0.000 1.310 74 L HN 0.500 nan 8.230 nan 0.000 0.416 75 G N 0.745 109.584 108.800 0.064 0.000 2.488 75 G HA2 0.619 4.579 3.960 -0.000 0.000 0.318 75 G HA3 0.619 4.579 3.960 -0.000 0.000 0.318 75 G C -0.381 174.542 174.900 0.038 0.000 1.188 75 G CA -0.462 44.666 45.100 0.046 0.000 0.944 75 G HN 0.744 nan 8.290 nan 0.000 0.495 76 A N -1.115 121.716 122.820 0.019 0.000 2.540 76 A HA 0.510 4.830 4.320 -0.000 0.000 0.239 76 A C 1.604 179.191 177.584 0.004 0.000 1.061 76 A CA 1.327 53.363 52.037 -0.002 0.000 0.758 76 A CB -0.310 18.679 19.000 -0.018 0.000 0.991 76 A HN 2.570 nan 8.150 nan 0.000 0.502 77 G N 0.570 109.370 108.800 -0.001 0.000 2.217 77 G HA2 0.135 4.095 3.960 -0.000 0.000 0.246 77 G HA3 0.135 4.095 3.960 -0.000 0.000 0.246 77 G C 0.658 175.577 174.900 0.031 0.000 0.990 77 G CA 0.455 45.560 45.100 0.008 0.000 0.627 77 G HN 2.265 nan 8.290 nan 0.000 0.522 78 A N 0.670 123.519 122.820 0.048 0.000 2.511 78 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 78 A C 0.784 178.418 177.584 0.083 0.000 1.069 78 A CA 0.301 52.377 52.037 0.065 0.000 0.763 78 A CB 0.144 19.192 19.000 0.079 0.000 1.001 78 A HN 0.536 nan 8.150 nan 0.000 0.498 79 R N 1.333 121.875 120.500 0.072 0.000 2.234 79 R HA 0.462 4.802 4.340 -0.000 0.000 0.324 79 R C -0.600 175.750 176.300 0.082 0.000 1.054 79 R CA -0.294 55.851 56.100 0.075 0.000 0.912 79 R CB 1.316 31.647 30.300 0.052 0.000 1.030 79 R HN 0.487 nan 8.270 nan 0.000 0.455 80 V N 2.196 122.170 119.914 0.099 0.000 2.914 80 V HA 0.482 4.602 4.120 -0.000 0.000 0.314 80 V C -0.992 175.125 176.094 0.040 0.000 1.084 80 V CA -0.550 61.798 62.300 0.080 0.000 0.963 80 V CB 2.109 34.002 31.823 0.116 0.000 1.025 80 V HN 0.921 nan 8.190 nan 0.000 0.432 81 E N 3.893 124.101 120.200 0.013 0.000 2.356 81 E HA 0.794 5.144 4.350 -0.000 0.000 0.275 81 E C -1.470 175.108 176.600 -0.038 0.000 0.904 81 E CA -0.811 55.581 56.400 -0.013 0.000 0.757 81 E CB 2.288 31.988 29.700 0.001 0.000 1.232 81 E HN 1.035 nan 8.360 nan 0.000 0.442 82 A N 3.866 126.647 122.820 -0.065 0.000 2.319 82 A HA 0.594 4.914 4.320 -0.000 0.000 0.310 82 A C -0.890 176.661 177.584 -0.055 0.000 1.152 82 A CA -0.732 51.251 52.037 -0.089 0.000 0.783 82 A CB 0.821 19.718 19.000 -0.172 0.000 1.184 82 A HN 0.607 nan 8.150 nan 0.000 0.474 83 R N 1.895 122.379 120.500 -0.027 0.000 2.246 83 R HA 0.579 4.919 4.340 -0.000 0.000 0.332 83 R C -0.245 176.073 176.300 0.030 0.000 0.974 83 R CA -0.196 55.908 56.100 0.007 0.000 0.837 83 R CB 1.842 32.152 30.300 0.017 0.000 1.145 83 R HN 0.739 nan 8.270 nan 0.000 0.467 84 A N 3.054 125.902 122.820 0.047 0.000 2.290 84 A HA 0.599 4.919 4.320 -0.000 0.000 0.310 84 A C -0.050 177.637 177.584 0.171 0.000 1.202 84 A CA -0.656 51.447 52.037 0.110 0.000 0.837 84 A CB 0.915 19.963 19.000 0.079 0.000 1.139 84 A HN 0.548 nan 8.150 nan 0.000 0.509 85 V N 0.355 120.405 119.914 0.226 0.000 2.789 85 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 85 V C -0.362 175.869 176.094 0.228 0.000 1.073 85 V CA -0.836 61.586 62.300 0.202 0.000 0.921 85 V CB 1.559 33.447 31.823 0.108 0.000 1.009 85 V HN 0.937 nan 8.190 nan 0.000 0.426 86 E N 2.076 122.357 120.200 0.134 0.000 2.290 86 E HA 0.394 4.744 4.350 -0.000 0.000 0.277 86 E C 0.104 176.580 176.600 -0.207 0.000 1.035 86 E CA -0.245 56.011 56.400 -0.239 0.000 0.873 86 E CB 1.817 31.437 29.700 -0.132 0.000 1.029 86 E HN 0.690 nan 8.360 nan 0.000 0.419 87 V N 3.834 123.572 119.914 -0.293 0.000 2.795 87 V HA 0.083 4.203 4.120 -0.000 0.000 0.243 87 V C 0.398 176.401 176.094 -0.151 0.000 1.069 87 V CA 0.504 62.711 62.300 -0.154 0.000 1.089 87 V CB -0.062 31.698 31.823 -0.105 0.000 0.756 87 V HN 0.671 nan 8.190 nan 0.000 0.471 88 N N -0.407 118.163 118.700 -0.217 0.000 2.367 88 N HA 0.488 5.228 4.740 -0.000 0.000 0.278 88 N C -1.851 173.560 175.510 -0.166 0.000 1.117 88 N CA -0.441 52.522 53.050 -0.146 0.000 0.867 88 N CB 2.091 40.523 38.487 -0.093 0.000 1.649 88 N HN 0.031 nan 8.380 nan 0.000 0.479 89 L N 2.218 123.381 121.223 -0.100 0.000 2.406 89 L HA 0.690 5.030 4.340 -0.000 0.000 0.270 89 L C -1.130 175.714 176.870 -0.043 0.000 0.982 89 L CA -0.023 54.778 54.840 -0.065 0.000 0.843 89 L CB 1.187 43.220 42.059 -0.043 0.000 1.225 89 L HN 0.591 nan 8.230 nan 0.000 0.412 90 S N 2.759 118.435 115.700 -0.040 0.000 2.726 90 S HA 0.515 4.985 4.470 -0.000 0.000 0.308 90 S C 0.806 175.374 174.600 -0.053 0.000 1.115 90 S CA -0.618 57.556 58.200 -0.043 0.000 0.965 90 S CB 1.999 65.173 63.200 -0.044 0.000 1.145 90 S HN 0.694 nan 8.310 nan 0.000 0.532 91 R N 0.994 121.459 120.500 -0.059 0.000 2.094 91 R HA 0.010 4.350 4.340 -0.000 0.000 0.239 91 R C 1.523 177.751 176.300 -0.119 0.000 1.137 91 R CA 1.916 57.974 56.100 -0.071 0.000 0.943 91 R CB -0.159 30.103 30.300 -0.062 0.000 0.850 91 R HN 0.370 nan 8.270 nan 0.000 0.433 92 R N -0.490 119.910 120.500 -0.166 0.000 2.437 92 R HA 0.226 4.566 4.340 -0.000 0.000 0.257 92 R C -0.877 175.206 176.300 -0.362 0.000 0.927 92 R CA 0.660 56.565 56.100 -0.326 0.000 1.078 92 R CB 0.785 30.847 30.300 -0.396 0.000 1.161 92 R HN 0.512 nan 8.270 nan 0.000 0.529 93 T N -3.602 110.851 114.554 -0.167 0.000 2.868 93 T HA 0.866 5.215 4.350 -0.000 0.000 0.306 93 T C -1.060 173.639 174.700 -0.002 0.000 1.224 93 T CA -0.660 61.397 62.100 -0.072 0.000 1.012 93 T CB 2.128 70.981 68.868 -0.026 0.000 1.221 93 T HN -0.033 nan 8.240 nan 0.000 0.499 94 A N 0.918 123.786 122.820 0.080 0.000 2.574 94 A HA 0.821 5.141 4.320 -0.000 0.000 0.297 94 A C -0.576 177.099 177.584 0.152 0.000 1.062 94 A CA -0.880 51.209 52.037 0.088 0.000 0.686 94 A CB 1.758 20.886 19.000 0.214 0.000 1.285 94 A HN 0.963 nan 8.150 nan 0.000 0.403 95 T N 1.430 115.937 114.554 -0.079 0.000 2.861 95 T HA 0.690 5.040 4.350 -0.000 0.000 0.287 95 T C -1.492 173.029 174.700 -0.299 0.000 1.003 95 T CA -0.019 62.081 62.100 -0.000 0.000 0.977 95 T CB 0.709 69.566 68.868 -0.019 0.000 0.996 95 T HN 0.420 nan 8.240 nan 0.000 0.448 96 Y N 0.750 121.173 120.300 0.204 0.000 2.536 96 Y HA 0.631 5.181 4.550 -0.000 0.000 0.347 96 Y C 0.283 176.254 175.900 0.119 0.000 1.000 96 Y CA -1.306 56.913 58.100 0.197 0.000 1.051 96 Y CB 1.698 40.379 38.460 0.368 0.000 1.259 96 Y HN 0.400 nan 8.280 nan 0.000 0.468 97 R N 1.763 122.397 120.500 0.224 0.000 2.387 97 R HA 0.783 5.123 4.340 -0.000 0.000 0.314 97 R C -2.130 174.279 176.300 0.182 0.000 0.958 97 R CA -0.588 55.602 56.100 0.151 0.000 0.846 97 R CB 1.083 31.432 30.300 0.083 0.000 1.147 97 R HN 0.594 nan 8.270 nan 0.000 0.447 98 V N 4.476 124.501 119.914 0.184 0.000 2.443 98 V HA 0.288 4.408 4.120 -0.000 0.000 0.293 98 V C -0.528 175.600 176.094 0.057 0.000 1.021 98 V CA -0.822 61.532 62.300 0.090 0.000 0.848 98 V CB 1.641 33.429 31.823 -0.058 0.000 0.998 98 V HN 0.808 nan 8.190 nan 0.000 0.424 99 E N 3.182 123.405 120.200 0.038 0.000 2.197 99 E HA 0.517 4.867 4.350 -0.000 0.000 0.281 99 E C -1.059 175.545 176.600 0.007 0.000 0.995 99 E CA -0.631 55.795 56.400 0.043 0.000 0.808 99 E CB 2.479 32.215 29.700 0.060 0.000 1.093 99 E HN 0.446 nan 8.360 nan 0.000 0.394 100 V N 4.191 124.109 119.914 0.006 0.000 2.333 100 V HA 0.224 4.344 4.120 -0.000 0.000 0.274 100 V C -0.136 175.980 176.094 0.038 0.000 1.028 100 V CA -0.571 61.722 62.300 -0.011 0.000 0.851 100 V CB 1.107 32.906 31.823 -0.039 0.000 1.000 100 V HN 0.395 nan 8.190 nan 0.000 0.456 101 V N 3.653 123.587 119.914 0.032 0.000 2.769 101 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 101 V C -0.103 176.021 176.094 0.050 0.000 1.061 101 V CA -0.413 61.917 62.300 0.050 0.000 0.931 101 V CB 2.233 34.080 31.823 0.040 0.000 1.010 101 V HN 0.791 nan 8.190 nan 0.000 0.433 102 S N 2.320 118.056 115.700 0.060 0.000 2.736 102 S HA 0.466 4.936 4.470 -0.000 0.000 0.285 102 S C -0.448 174.183 174.600 0.052 0.000 1.163 102 S CA -0.445 57.791 58.200 0.060 0.000 1.025 102 S CB 0.730 63.975 63.200 0.076 0.000 1.030 102 S HN 0.813 nan 8.310 nan 0.000 0.486 103 E N 2.668 122.893 120.200 0.042 0.000 2.228 103 E HA -0.218 4.132 4.350 -0.000 0.000 0.213 103 E C 0.912 177.531 176.600 0.032 0.000 1.282 103 E CA 1.335 57.756 56.400 0.034 0.000 0.707 103 E CB -1.909 27.812 29.700 0.035 0.000 1.150 103 E HN 1.594 nan 8.360 nan 0.000 0.362 104 G N -0.806 108.012 108.800 0.030 0.000 2.189 104 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.267 104 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.267 104 G C 0.158 175.078 174.900 0.033 0.000 0.975 104 G CA 0.948 46.064 45.100 0.027 0.000 0.644 104 G HN 0.211 nan 8.290 nan 0.000 0.537 105 K N -0.255 120.173 120.400 0.046 0.000 2.221 105 K HA 0.581 4.901 4.320 -0.000 0.000 0.258 105 K C -0.325 176.326 176.600 0.084 0.000 0.944 105 K CA -1.243 55.078 56.287 0.058 0.000 0.823 105 K CB 2.205 34.744 32.500 0.064 0.000 1.113 105 K HN 0.186 nan 8.250 nan 0.000 0.431 106 L N 4.270 125.554 121.223 0.101 0.000 2.363 106 L HA 0.050 4.390 4.340 -0.000 0.000 0.286 106 L C 0.775 177.806 176.870 0.268 0.000 1.106 106 L CA 0.352 55.292 54.840 0.167 0.000 0.859 106 L CB 0.418 42.576 42.059 0.166 0.000 1.223 106 L HN 0.480 nan 8.230 nan 0.000 0.446 107 V N 4.716 124.751 119.914 0.201 0.000 2.488 107 V HA 0.275 4.395 4.120 -0.000 0.000 0.246 107 V C 0.998 177.167 176.094 0.125 0.000 1.046 107 V CA 1.193 63.606 62.300 0.188 0.000 1.053 107 V CB -0.740 31.159 31.823 0.127 0.000 0.679 107 V HN 0.910 nan 8.190 nan 0.000 0.458 108 A N -0.708 122.119 122.820 0.011 0.000 2.601 108 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 108 A C -2.052 175.388 177.584 -0.240 0.000 1.075 108 A CA -0.429 51.372 52.037 -0.392 0.000 0.671 108 A CB 1.599 20.396 19.000 -0.339 0.000 1.277 108 A HN 0.109 nan 8.150 nan 0.000 0.417 109 L N 0.805 121.782 121.223 -0.409 0.000 2.356 109 L HA 0.857 5.197 4.340 -0.000 0.000 0.277 109 L C -1.497 175.305 176.870 -0.114 0.000 0.996 109 L CA -0.490 54.297 54.840 -0.088 0.000 0.822 109 L CB 1.299 43.424 42.059 0.111 0.000 1.256 109 L HN 0.751 nan 8.230 nan 0.000 0.413 110 F N 3.767 123.592 119.950 -0.208 0.000 2.482 110 F HA 0.771 5.298 4.527 -0.000 0.000 0.331 110 F C -0.643 175.029 175.800 -0.213 0.000 1.115 110 F CA -0.117 57.728 58.000 -0.258 0.000 0.955 110 F CB 1.891 40.694 39.000 -0.328 0.000 1.136 110 F HN 0.520 nan 8.300 nan 0.000 0.452 111 T N 4.616 118.796 114.554 -0.624 0.000 2.840 111 T HA 0.719 5.069 4.350 -0.000 0.000 0.287 111 T C -0.328 173.909 174.700 -0.770 0.000 0.991 111 T CA -0.745 61.099 62.100 -0.426 0.000 0.964 111 T CB 1.230 69.951 68.868 -0.245 0.000 0.954 111 T HN 0.943 nan 8.240 nan 0.000 0.438 112 G N 1.328 109.792 108.800 -0.559 0.000 2.667 112 G HA2 0.639 4.599 3.960 -0.000 0.000 0.298 112 G HA3 0.639 4.599 3.960 -0.000 0.000 0.298 112 G C -1.093 173.809 174.900 0.004 0.000 1.377 112 G CA -0.583 44.137 45.100 -0.634 0.000 0.964 112 G HN 0.577 nan 8.290 nan 0.000 0.493 113 T N 0.582 115.245 114.554 0.182 0.000 2.824 113 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 113 T C 0.273 175.259 174.700 0.477 0.000 0.993 113 T CA -0.411 61.893 62.100 0.340 0.000 0.967 113 T CB 1.502 70.467 68.868 0.162 0.000 0.960 113 T HN 0.998 nan 8.240 nan 0.000 0.441 114 V N 0.935 121.107 119.914 0.431 0.000 2.994 114 V HA 0.825 4.945 4.120 -0.000 0.000 0.318 114 V C -0.852 175.391 176.094 0.247 0.000 1.085 114 V CA -1.201 61.275 62.300 0.295 0.000 0.998 114 V CB 1.551 33.434 31.823 0.100 0.000 1.063 114 V HN 0.743 nan 8.190 nan 0.000 0.447 115 F N 2.497 122.493 119.950 0.078 0.000 2.411 115 F HA 0.658 5.185 4.527 0.000 0.000 0.352 115 F C 0.523 176.341 175.800 0.031 0.000 1.123 115 F CA -0.828 57.204 58.000 0.054 0.000 1.044 115 F CB 1.224 40.251 39.000 0.045 0.000 1.135 115 F HN 0.554 nan 8.300 nan 0.000 0.461 116 R N 7.011 127.373 120.500 -0.230 0.000 2.298 116 R HA 0.425 4.764 4.340 -0.000 0.000 0.310 116 R C -0.478 175.782 176.300 -0.067 0.000 1.068 116 R CA -0.479 55.555 56.100 -0.110 0.000 0.957 116 R CB 0.795 31.013 30.300 -0.137 0.000 1.003 116 R HN 0.681 nan 8.270 nan 0.000 0.454 117 L N 0.000 121.277 121.223 0.090 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.924 54.840 0.141 0.000 0.813 117 L CB 0.000 42.136 42.059 0.129 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502