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 2wfj_1_A DATA FIRST_RESID 6 DATA SEQUENCE QRPRCFFDIA INNQPAGRVV FELFSDVCPK TCENFRCLCT GEKGTGKSTQ DATA SEQUENCE KPLHYKSCLF HRVVKDFMVQ GGDFSEGNGR GGESIYGGFF EDESFAVKHN DATA SEQUENCE KEFLLSMANR GKDTNGSQFF ITTKPTPHLD GHHVVFGQVI SGQEVVREIE DATA SEQUENCE NQKTDAASKP FAEVRILSCG EL 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.034 176.000 0.057 0.000 1.003 6 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 6 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 7 R N 2.436 122.978 120.500 0.069 0.000 2.401 7 R HA 0.450 4.791 4.340 0.001 0.000 0.299 7 R C -2.270 174.072 176.300 0.070 0.000 1.064 7 R CA -1.219 54.932 56.100 0.084 0.000 1.000 7 R CB 0.750 31.120 30.300 0.117 0.000 0.973 7 R HN 0.373 nan 8.270 nan 0.000 0.438 8 P HA 0.166 nan 4.420 nan 0.000 0.274 8 P C -0.858 176.488 177.300 0.075 0.000 1.237 8 P CA -0.359 62.786 63.100 0.074 0.000 0.793 8 P CB 0.866 32.617 31.700 0.084 0.000 0.977 9 R N 0.365 120.921 120.500 0.092 0.000 2.534 9 R HA 0.601 4.941 4.340 0.001 0.000 0.301 9 R C -0.903 175.499 176.300 0.170 0.000 0.961 9 R CA -0.475 55.689 56.100 0.107 0.000 0.871 9 R CB 1.356 31.704 30.300 0.081 0.000 1.170 9 R HN 0.504 nan 8.270 nan 0.000 0.446 10 C N 2.322 121.755 119.300 0.221 0.000 2.848 10 C HA 0.760 5.220 4.460 0.001 0.000 0.317 10 C C -0.951 174.226 174.990 0.312 0.000 1.260 10 C CA -0.857 58.317 59.018 0.260 0.000 1.656 10 C CB 1.162 29.075 27.740 0.288 0.000 2.174 10 C HN 0.866 nan 8.230 nan 0.000 0.479 11 F N -0.382 119.665 119.950 0.161 0.000 2.626 11 F HA 0.905 5.432 4.527 0.000 0.000 0.311 11 F C -1.744 174.233 175.800 0.296 0.000 1.088 11 F CA -1.254 56.797 58.000 0.085 0.000 0.949 11 F CB 0.886 39.915 39.000 0.050 0.000 1.322 11 F HN 0.310 nan 8.300 nan 0.000 0.461 12 F N 1.252 121.375 119.950 0.289 0.000 2.507 12 F HA 0.414 4.941 4.527 0.001 0.000 0.325 12 F C -0.556 175.417 175.800 0.288 0.000 1.116 12 F CA -1.578 56.566 58.000 0.239 0.000 0.930 12 F CB 1.642 40.819 39.000 0.296 0.000 1.146 12 F HN 0.445 nan 8.300 nan 0.000 0.447 13 D N 4.069 124.749 120.400 0.466 0.000 2.274 13 D HA 0.338 4.978 4.640 0.001 0.000 0.239 13 D C -0.042 176.380 176.300 0.203 0.000 1.104 13 D CA 0.004 54.176 54.000 0.286 0.000 0.840 13 D CB 1.903 42.851 40.800 0.246 0.000 1.100 13 D HN 0.112 nan 8.370 nan 0.000 0.477 14 I N 1.461 122.121 120.570 0.150 0.000 2.437 14 I HA 0.509 4.679 4.170 0.001 0.000 0.298 14 I C 0.416 176.571 176.117 0.062 0.000 0.984 14 I CA -0.903 60.460 61.300 0.104 0.000 1.214 14 I CB 1.311 39.345 38.000 0.057 0.000 1.365 14 I HN 0.270 nan 8.210 nan 0.000 0.469 15 A N 6.993 129.846 122.820 0.055 0.000 2.374 15 A HA 0.874 5.194 4.320 0.001 0.000 0.317 15 A C -0.770 176.834 177.584 0.033 0.000 1.094 15 A CA -0.537 51.523 52.037 0.040 0.000 0.765 15 A CB 1.462 20.487 19.000 0.042 0.000 1.268 15 A HN 0.603 nan 8.150 nan 0.000 0.438 16 I N 1.997 122.582 120.570 0.026 0.000 2.411 16 I HA 0.258 4.428 4.170 0.001 0.000 0.284 16 I C -0.335 175.802 176.117 0.033 0.000 1.012 16 I CA -0.597 60.719 61.300 0.026 0.000 1.119 16 I CB 1.372 39.380 38.000 0.013 0.000 1.261 16 I HN 0.703 nan 8.210 nan 0.000 0.448 17 N N 5.158 123.883 118.700 0.042 0.000 2.725 17 N HA -0.236 4.504 4.740 0.001 0.000 0.251 17 N C 0.215 175.745 175.510 0.033 0.000 1.031 17 N CA 0.840 53.914 53.050 0.041 0.000 0.720 17 N CB -0.917 37.594 38.487 0.041 0.000 0.930 17 N HN 0.783 nan 8.380 nan 0.000 0.543 18 N N -1.978 116.743 118.700 0.034 0.000 2.909 18 N HA -0.255 4.486 4.740 0.001 0.000 0.242 18 N C -0.140 175.386 175.510 0.027 0.000 0.975 18 N CA 1.393 54.461 53.050 0.030 0.000 0.921 18 N CB -0.883 37.620 38.487 0.027 0.000 1.112 18 N HN 0.831 nan 8.380 nan 0.000 0.581 19 Q N 0.970 120.785 119.800 0.025 0.000 2.340 19 Q HA 0.410 4.751 4.340 0.001 0.000 0.259 19 Q C -2.682 173.330 176.000 0.021 0.000 0.964 19 Q CA -1.770 54.045 55.803 0.021 0.000 0.900 19 Q CB 1.328 30.076 28.738 0.018 0.000 1.228 19 Q HN -0.045 nan 8.270 nan 0.000 0.449 20 P HA -0.031 nan 4.420 nan 0.000 0.264 20 P C -0.839 176.470 177.300 0.015 0.000 1.193 20 P CA 0.400 63.514 63.100 0.023 0.000 0.763 20 P CB 1.089 32.803 31.700 0.023 0.000 0.810 21 A N 3.005 125.834 122.820 0.015 0.000 2.259 21 A HA 0.602 4.922 4.320 0.001 0.000 0.213 21 A C 0.895 178.477 177.584 -0.003 0.000 1.209 21 A CA 0.822 52.860 52.037 0.002 0.000 0.910 21 A CB -0.358 18.638 19.000 -0.007 0.000 0.946 21 A HN 0.709 nan 8.150 nan 0.000 0.497 22 G N -0.914 107.891 108.800 0.008 0.000 2.353 22 G HA2 0.192 4.152 3.960 0.001 0.000 0.615 22 G HA3 0.192 4.152 3.960 0.001 0.000 0.615 22 G C -0.743 174.171 174.900 0.022 0.000 1.280 22 G CA -0.404 44.696 45.100 -0.001 0.000 1.000 22 G HN 0.597 nan 8.290 nan 0.000 0.516 23 R N -0.564 119.937 120.500 0.001 0.000 2.393 23 R HA 0.682 5.023 4.340 0.001 0.000 0.310 23 R C -0.590 175.680 176.300 -0.049 0.000 0.968 23 R CA -0.656 55.459 56.100 0.026 0.000 0.867 23 R CB 1.617 31.913 30.300 -0.007 0.000 1.124 23 R HN 0.538 nan 8.270 nan 0.000 0.450 24 V N 5.238 125.119 119.914 -0.055 0.000 2.398 24 V HA 0.369 4.490 4.120 0.001 0.000 0.286 24 V C -0.345 175.469 176.094 -0.465 0.000 1.026 24 V CA -0.696 61.417 62.300 -0.312 0.000 0.868 24 V CB 1.650 33.269 31.823 -0.340 0.000 0.982 24 V HN 0.513 nan 8.190 nan 0.000 0.443 25 V N 5.367 124.967 119.914 -0.524 0.000 2.513 25 V HA 0.588 4.708 4.120 0.001 0.000 0.299 25 V C -0.666 175.058 176.094 -0.617 0.000 1.035 25 V CA -0.542 61.513 62.300 -0.408 0.000 0.889 25 V CB 1.646 33.369 31.823 -0.167 0.000 0.988 25 V HN 0.677 nan 8.190 nan 0.000 0.440 26 F N 1.718 121.579 119.950 -0.148 0.000 2.508 26 F HA 0.565 5.092 4.527 0.000 0.000 0.325 26 F C 0.252 175.943 175.800 -0.182 0.000 1.090 26 F CA -0.656 57.204 58.000 -0.234 0.000 0.945 26 F CB 1.742 40.526 39.000 -0.359 0.000 1.156 26 F HN 0.481 nan 8.300 nan 0.000 0.463 27 E N 3.366 123.536 120.200 -0.050 0.000 2.175 27 E HA 0.547 4.897 4.350 0.001 0.000 0.278 27 E C -1.586 174.824 176.600 -0.316 0.000 0.969 27 E CA -0.557 55.786 56.400 -0.095 0.000 0.796 27 E CB 1.063 30.740 29.700 -0.038 0.000 1.104 27 E HN 0.610 nan 8.360 nan 0.000 0.395 28 L N 4.472 125.574 121.223 -0.202 0.000 2.307 28 L HA 0.364 4.704 4.340 0.001 0.000 0.284 28 L C -0.567 176.253 176.870 -0.085 0.000 1.023 28 L CA -1.005 53.680 54.840 -0.257 0.000 0.810 28 L CB 0.846 42.892 42.059 -0.020 0.000 1.231 28 L HN 0.645 nan 8.230 nan 0.000 0.423 29 F N 1.228 121.203 119.950 0.041 0.000 2.659 29 F HA 0.071 4.599 4.527 0.001 0.000 0.360 29 F C 1.803 177.641 175.800 0.064 0.000 1.218 29 F CA -0.717 57.307 58.000 0.040 0.000 1.317 29 F CB -0.641 38.372 39.000 0.022 0.000 1.697 29 F HN 0.551 nan 8.300 nan 0.000 0.637 30 S N -1.003 114.819 115.700 0.202 0.000 2.447 30 S HA -0.188 4.282 4.470 0.001 0.000 0.233 30 S C 1.612 176.278 174.600 0.110 0.000 1.006 30 S CA 1.032 59.313 58.200 0.135 0.000 0.957 30 S CB -0.344 62.916 63.200 0.099 0.000 0.773 30 S HN 0.570 nan 8.310 nan 0.000 0.507 31 D N 1.615 122.083 120.400 0.114 0.000 2.269 31 D HA -0.043 4.597 4.640 0.001 0.000 0.208 31 D C 1.750 178.087 176.300 0.062 0.000 0.963 31 D CA 0.685 54.728 54.000 0.072 0.000 0.864 31 D CB -0.398 40.435 40.800 0.055 0.000 0.936 31 D HN 0.488 nan 8.370 nan 0.000 0.505 32 V N -0.083 119.889 119.914 0.096 0.000 2.581 32 V HA 0.037 4.157 4.120 0.001 0.000 0.240 32 V C 1.242 177.388 176.094 0.086 0.000 1.054 32 V CA 0.583 62.930 62.300 0.078 0.000 1.076 32 V CB 0.402 32.274 31.823 0.082 0.000 0.748 32 V HN 0.252 nan 8.190 nan 0.000 0.474 33 C N 1.753 121.132 119.300 0.132 0.000 3.401 33 C HA 0.355 4.815 4.460 0.001 0.000 0.204 33 C C -0.936 174.111 174.990 0.095 0.000 1.522 33 C CA -0.755 58.336 59.018 0.122 0.000 1.409 33 C CB 0.089 27.944 27.740 0.191 0.000 1.967 33 C HN 0.403 nan 8.230 nan 0.000 0.496 34 P HA -0.162 nan 4.420 nan 0.000 0.216 34 P C 1.535 178.843 177.300 0.014 0.000 1.153 34 P CA 1.480 64.606 63.100 0.042 0.000 0.848 34 P CB 0.414 32.127 31.700 0.023 0.000 0.787 35 K N -0.403 119.982 120.400 -0.025 0.000 2.097 35 K HA -0.071 4.249 4.320 0.001 0.000 0.205 35 K C 1.989 178.526 176.600 -0.105 0.000 1.050 35 K CA 1.703 57.926 56.287 -0.107 0.000 0.938 35 K CB -0.407 31.950 32.500 -0.239 0.000 0.718 35 K HN 0.012 nan 8.250 nan 0.000 0.442 36 T N 0.217 114.778 114.554 0.011 0.000 2.777 36 T HA -0.147 4.203 4.350 0.001 0.000 0.266 36 T C 2.014 176.612 174.700 -0.169 0.000 1.040 36 T CA 1.321 63.429 62.100 0.014 0.000 1.141 36 T CB -0.405 68.459 68.868 -0.007 0.000 0.868 36 T HN 0.338 nan 8.240 nan 0.000 0.444 37 C N 1.215 120.495 119.300 -0.033 0.000 2.446 37 C HA -0.013 4.447 4.460 0.001 0.000 0.277 37 C C 2.827 177.868 174.990 0.085 0.000 1.275 37 C CA 0.645 59.710 59.018 0.078 0.000 1.727 37 C CB -0.896 26.926 27.740 0.136 0.000 2.010 37 C HN 0.598 nan 8.230 nan 0.000 0.486 38 E N 1.797 122.021 120.200 0.039 0.000 2.110 38 E HA -0.174 4.177 4.350 0.001 0.000 0.193 38 E C 1.760 178.332 176.600 -0.046 0.000 0.988 38 E CA 1.667 58.080 56.400 0.021 0.000 0.804 38 E CB -0.484 29.239 29.700 0.039 0.000 0.745 38 E HN 0.631 nan 8.360 nan 0.000 0.458 39 N N -0.763 117.879 118.700 -0.098 0.000 2.043 39 N HA -0.200 4.540 4.740 0.001 0.000 0.193 39 N C 1.642 177.116 175.510 -0.061 0.000 1.037 39 N CA 1.687 54.614 53.050 -0.206 0.000 0.851 39 N CB -0.535 37.824 38.487 -0.213 0.000 1.027 39 N HN 0.267 nan 8.380 nan 0.000 0.422 40 F N 1.306 121.209 119.950 -0.078 0.000 2.102 40 F HA -0.045 4.483 4.527 0.001 0.000 0.298 40 F C 2.605 178.423 175.800 0.030 0.000 1.105 40 F CA 1.388 59.423 58.000 0.058 0.000 1.239 40 F CB -0.348 38.747 39.000 0.159 0.000 0.991 40 F HN 0.018 nan 8.300 nan 0.000 0.474 41 R N -0.331 120.276 120.500 0.178 0.000 2.083 41 R HA -0.218 4.122 4.340 0.001 0.000 0.237 41 R C 2.288 178.533 176.300 -0.091 0.000 1.137 41 R CA 2.194 58.334 56.100 0.067 0.000 0.951 41 R CB -1.102 29.249 30.300 0.084 0.000 0.851 41 R HN 0.435 nan 8.270 nan 0.000 0.434 42 C N 0.495 119.712 119.300 -0.139 0.000 2.435 42 C HA -0.003 4.457 4.460 0.001 0.000 0.279 42 C C 2.571 177.369 174.990 -0.319 0.000 1.321 42 C CA 0.345 59.235 59.018 -0.213 0.000 1.752 42 C CB -0.835 26.764 27.740 -0.234 0.000 1.959 42 C HN 0.503 nan 8.230 nan 0.000 0.500 43 L N -0.296 120.669 121.223 -0.431 0.000 2.201 43 L HA -0.157 4.183 4.340 0.001 0.000 0.212 43 L C 2.539 179.093 176.870 -0.526 0.000 1.105 43 L CA 1.061 55.475 54.840 -0.710 0.000 0.775 43 L CB -0.591 40.701 42.059 -1.279 0.000 0.913 43 L HN 0.434 nan 8.230 nan 0.000 0.440 44 C N -0.728 118.385 119.300 -0.312 0.000 2.440 44 C HA -0.121 4.339 4.460 0.001 0.000 0.278 44 C C 3.001 177.971 174.990 -0.035 0.000 1.295 44 C CA 1.463 60.440 59.018 -0.069 0.000 1.738 44 C CB -0.928 26.753 27.740 -0.099 0.000 1.987 44 C HN 0.666 nan 8.230 nan 0.000 0.492 45 T N -2.746 111.728 114.554 -0.134 0.000 3.054 45 T HA 0.280 4.630 4.350 0.001 0.000 0.259 45 T C 1.636 176.086 174.700 -0.417 0.000 1.092 45 T CA 1.453 63.460 62.100 -0.156 0.000 1.121 45 T CB -0.189 68.602 68.868 -0.128 0.000 0.912 45 T HN 0.903 nan 8.240 nan 0.000 0.489 46 G N 2.298 110.734 108.800 -0.605 0.000 2.162 46 G HA2 -0.358 3.603 3.960 0.001 0.000 0.260 46 G HA3 -0.358 3.603 3.960 0.001 0.000 0.260 46 G C 0.705 175.313 174.900 -0.486 0.000 0.976 46 G CA 0.684 45.240 45.100 -0.906 0.000 0.655 46 G HN 0.805 nan 8.290 nan 0.000 0.533 47 E N -0.123 119.879 120.200 -0.331 0.000 2.338 47 E HA -0.039 4.312 4.350 0.001 0.000 0.197 47 E C 1.705 178.187 176.600 -0.197 0.000 1.007 47 E CA 0.901 57.167 56.400 -0.223 0.000 0.849 47 E CB -0.101 29.503 29.700 -0.159 0.000 0.774 47 E HN 0.323 nan 8.360 nan 0.000 0.506 48 K N 0.816 121.080 120.400 -0.226 0.000 2.404 48 K HA 0.150 4.470 4.320 0.001 0.000 0.194 48 K C 1.042 177.535 176.600 -0.178 0.000 1.023 48 K CA 0.677 56.849 56.287 -0.192 0.000 1.094 48 K CB 0.711 33.081 32.500 -0.218 0.000 0.841 48 K HN 0.336 nan 8.250 nan 0.000 0.523 49 G N 0.919 109.600 108.800 -0.199 0.000 2.509 49 G HA2 -0.276 3.684 3.960 0.001 0.000 0.256 49 G HA3 -0.276 3.684 3.960 0.001 0.000 0.256 49 G C -0.299 174.504 174.900 -0.160 0.000 1.152 49 G CA -0.004 45.000 45.100 -0.159 0.000 0.951 49 G HN 0.191 nan 8.290 nan 0.000 0.559 50 T N 1.694 116.183 114.554 -0.108 0.000 2.837 50 T HA 0.594 4.944 4.350 0.001 0.000 0.285 50 T C 0.886 175.552 174.700 -0.057 0.000 0.984 50 T CA 0.600 62.654 62.100 -0.077 0.000 1.049 50 T CB 1.341 70.185 68.868 -0.040 0.000 0.947 50 T HN 1.479 nan 8.240 nan 0.000 0.472 51 G N 2.188 110.977 108.800 -0.019 0.000 2.398 51 G HA2 0.223 4.183 3.960 0.001 0.000 0.246 51 G HA3 0.223 4.183 3.960 0.001 0.000 0.246 51 G C 0.758 175.683 174.900 0.041 0.000 1.289 51 G CA -0.518 44.611 45.100 0.048 0.000 0.869 51 G HN 0.495 nan 8.290 nan 0.000 0.543 52 K N 1.241 121.655 120.400 0.024 0.000 2.002 52 K HA -0.127 4.193 4.320 0.001 0.000 0.209 52 K C 2.963 179.567 176.600 0.008 0.000 1.048 52 K CA 1.897 58.189 56.287 0.009 0.000 0.930 52 K CB -0.595 31.907 32.500 0.003 0.000 0.714 52 K HN 0.579 nan 8.250 nan 0.000 0.438 53 S N -0.394 115.308 115.700 0.002 0.000 2.425 53 S HA -0.081 4.390 4.470 0.001 0.000 0.225 53 S C 2.039 176.640 174.600 0.001 0.000 1.024 53 S CA 1.357 59.547 58.200 -0.017 0.000 0.951 53 S CB -0.698 62.466 63.200 -0.060 0.000 0.796 53 S HN 0.428 nan 8.310 nan 0.000 0.498 54 T N -2.102 112.474 114.554 0.037 0.000 3.014 54 T HA 0.104 4.455 4.350 0.001 0.000 0.263 54 T C 0.690 175.433 174.700 0.072 0.000 1.078 54 T CA 0.597 62.730 62.100 0.055 0.000 1.135 54 T CB -0.488 68.448 68.868 0.114 0.000 0.895 54 T HN 0.256 nan 8.240 nan 0.000 0.480 55 Q N 0.464 120.306 119.800 0.069 0.000 2.481 55 Q HA -0.116 4.224 4.340 0.001 0.000 0.272 55 Q C -0.708 175.334 176.000 0.071 0.000 1.157 55 Q CA 0.963 56.796 55.803 0.050 0.000 0.935 55 Q CB -1.161 27.594 28.738 0.027 0.000 1.338 55 Q HN 0.559 nan 8.270 nan 0.000 0.494 56 K N -0.319 120.161 120.400 0.133 0.000 2.340 56 K HA 0.607 4.927 4.320 0.001 0.000 0.244 56 K C -2.488 174.141 176.600 0.048 0.000 0.973 56 K CA -2.327 54.053 56.287 0.155 0.000 0.828 56 K CB 1.143 33.827 32.500 0.308 0.000 1.226 56 K HN -0.241 nan 8.250 nan 0.000 0.437 57 P HA 0.137 nan 4.420 nan 0.000 0.268 57 P C -0.251 176.700 177.300 -0.581 0.000 1.204 57 P CA -0.083 62.899 63.100 -0.196 0.000 0.768 57 P CB 0.321 31.969 31.700 -0.086 0.000 0.842 58 L N 4.497 125.371 121.223 -0.583 0.000 2.382 58 L HA 0.174 4.514 4.340 0.001 0.000 0.259 58 L C 0.623 177.112 176.870 -0.635 0.000 1.291 58 L CA 0.531 54.883 54.840 -0.813 0.000 1.176 58 L CB -1.149 40.633 42.059 -0.461 0.000 1.373 58 L HN 0.515 nan 8.230 nan 0.000 0.426 59 H N -0.105 118.464 119.070 -0.836 0.000 3.087 59 H HA 0.121 4.677 4.556 0.000 0.000 0.348 59 H C -0.433 174.706 175.328 -0.316 0.000 1.092 59 H CA -0.758 54.993 56.048 -0.495 0.000 1.285 59 H CB 1.320 30.896 29.762 -0.310 0.000 1.875 59 H HN 0.206 nan 8.280 nan 0.000 0.512 60 Y N 2.339 122.582 120.300 -0.095 0.000 2.546 60 Y HA 0.022 4.573 4.550 0.000 0.000 0.287 60 Y C 1.288 176.991 175.900 -0.328 0.000 1.158 60 Y CA 0.174 58.164 58.100 -0.182 0.000 1.307 60 Y CB -0.122 38.201 38.460 -0.227 0.000 1.036 60 Y HN 0.317 nan 8.280 nan 0.000 0.532 61 K N 0.646 120.748 120.400 -0.497 0.000 2.453 61 K HA -0.007 4.314 4.320 0.001 0.000 0.280 61 K C 0.929 177.394 176.600 -0.224 0.000 1.045 61 K CA 0.922 56.923 56.287 -0.477 0.000 1.059 61 K CB 0.146 32.130 32.500 -0.859 0.000 0.901 61 K HN 0.204 nan 8.250 nan 0.000 0.475 62 S N 0.603 116.234 115.700 -0.114 0.000 2.981 62 S HA -0.216 4.255 4.470 0.001 0.000 0.274 62 S C 0.584 175.183 174.600 -0.001 0.000 1.297 62 S CA 1.122 59.299 58.200 -0.039 0.000 1.266 62 S CB -2.355 60.831 63.200 -0.024 0.000 1.542 62 S HN 0.902 nan 8.310 nan 0.000 0.674 63 C N 1.212 120.515 119.300 0.004 0.000 2.553 63 C HA 0.746 5.206 4.460 0.001 0.000 0.345 63 C C 0.890 175.895 174.990 0.025 0.000 1.369 63 C CA -1.141 57.905 59.018 0.046 0.000 2.447 63 C CB -0.397 27.415 27.740 0.119 0.000 2.358 63 C HN 0.525 nan 8.230 nan 0.000 0.676 64 L N 0.059 121.310 121.223 0.047 0.000 2.352 64 L HA 0.465 4.805 4.340 0.001 0.000 0.269 64 L C -0.425 176.479 176.870 0.056 0.000 1.034 64 L CA -0.440 54.462 54.840 0.104 0.000 0.806 64 L CB 0.852 42.981 42.059 0.117 0.000 1.244 64 L HN 0.645 nan 8.230 nan 0.000 0.447 65 F N 1.692 121.651 119.950 0.015 0.000 2.368 65 F HA 0.123 4.651 4.527 0.000 0.000 0.362 65 F C 1.545 177.307 175.800 -0.062 0.000 1.137 65 F CA -0.354 57.622 58.000 -0.041 0.000 1.161 65 F CB 0.155 39.153 39.000 -0.002 0.000 1.265 65 F HN 0.519 nan 8.300 nan 0.000 0.530 66 H N 2.293 121.371 119.070 0.014 0.000 2.553 66 H HA 0.232 4.789 4.556 0.001 0.000 0.265 66 H C 0.256 175.575 175.328 -0.015 0.000 0.964 66 H CA -0.056 55.989 56.048 -0.006 0.000 1.156 66 H CB 0.394 30.127 29.762 -0.048 0.000 1.411 66 H HN 0.509 nan 8.280 nan 0.000 0.558 67 R N 0.760 120.985 120.500 -0.458 0.000 2.522 67 R HA 0.492 4.832 4.340 0.001 0.000 0.283 67 R C -2.238 173.955 176.300 -0.178 0.000 1.074 67 R CA -0.529 55.396 56.100 -0.293 0.000 0.925 67 R CB 2.300 32.381 30.300 -0.365 0.000 1.205 67 R HN 0.022 nan 8.270 nan 0.000 0.436 68 V N 4.822 124.677 119.914 -0.099 0.000 2.638 68 V HA 0.521 4.641 4.120 0.001 0.000 0.306 68 V C -0.990 175.080 176.094 -0.040 0.000 1.052 68 V CA -0.707 61.559 62.300 -0.057 0.000 0.885 68 V CB 2.218 34.022 31.823 -0.032 0.000 0.999 68 V HN 0.540 nan 8.190 nan 0.000 0.424 69 V N 4.259 124.164 119.914 -0.016 0.000 2.447 69 V HA 0.395 4.515 4.120 0.001 0.000 0.292 69 V C -0.055 176.087 176.094 0.080 0.000 1.021 69 V CA -1.121 61.215 62.300 0.059 0.000 0.850 69 V CB 1.741 33.680 31.823 0.193 0.000 1.005 69 V HN 0.861 nan 8.190 nan 0.000 0.426 70 K N 3.949 124.382 120.400 0.055 0.000 2.489 70 K HA 0.090 4.411 4.320 0.001 0.000 0.278 70 K C 0.567 177.216 176.600 0.081 0.000 1.000 70 K CA 0.968 57.287 56.287 0.053 0.000 1.012 70 K CB -0.014 32.506 32.500 0.033 0.000 0.903 70 K HN 0.715 nan 8.250 nan 0.000 0.485 71 D N 1.904 122.349 120.400 0.075 0.000 3.076 71 D HA -0.233 4.408 4.640 0.001 0.000 0.218 71 D C -0.179 176.225 176.300 0.175 0.000 1.156 71 D CA 1.289 55.338 54.000 0.081 0.000 0.921 71 D CB -1.227 39.602 40.800 0.048 0.000 1.113 71 D HN 0.454 nan 8.370 nan 0.000 0.418 72 F N 0.025 119.971 119.950 -0.008 0.000 1.941 72 F HA 0.474 5.001 4.527 0.000 0.000 0.230 72 F C -0.262 175.556 175.800 0.031 0.000 1.181 72 F CA 1.018 59.019 58.000 0.001 0.000 1.294 72 F CB 0.088 39.072 39.000 -0.025 0.000 1.748 72 F HN -0.053 nan 8.300 nan 0.000 0.419 73 M N 0.911 120.339 119.600 -0.286 0.000 2.895 73 M HA 0.572 5.052 4.480 0.001 0.000 0.271 73 M C -1.838 174.374 176.300 -0.146 0.000 1.174 73 M CA -1.065 54.068 55.300 -0.278 0.000 0.816 73 M CB 1.795 34.066 32.600 -0.548 0.000 1.647 73 M HN 0.230 nan 8.290 nan 0.000 0.506 74 V N -0.989 118.946 119.914 0.035 0.000 2.680 74 V HA 0.897 5.018 4.120 0.001 0.000 0.309 74 V C -1.143 175.064 176.094 0.189 0.000 1.052 74 V CA -0.296 62.078 62.300 0.124 0.000 0.908 74 V CB 1.658 33.610 31.823 0.216 0.000 1.001 74 V HN 1.176 nan 8.190 nan 0.000 0.431 75 Q N 2.094 121.901 119.800 0.012 0.000 2.356 75 Q HA 0.805 5.146 4.340 0.001 0.000 0.270 75 Q C -0.434 175.205 176.000 -0.602 0.000 1.058 75 Q CA -0.057 55.576 55.803 -0.284 0.000 0.802 75 Q CB 2.311 30.821 28.738 -0.381 0.000 1.303 75 Q HN 1.306 nan 8.270 nan 0.000 0.444 76 G N -0.211 107.934 108.800 -1.091 0.000 2.782 76 G HA2 0.598 4.559 3.960 0.001 0.000 0.304 76 G HA3 0.598 4.559 3.960 0.001 0.000 0.304 76 G C 0.094 174.377 174.900 -1.030 0.000 1.315 76 G CA -0.150 44.311 45.100 -1.065 0.000 0.791 76 G HN 1.211 nan 8.290 nan 0.000 0.519 77 G N -0.744 107.759 108.800 -0.494 0.000 2.179 77 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 77 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 77 G C 0.118 175.135 174.900 0.196 0.000 0.990 77 G CA 0.659 45.778 45.100 0.032 0.000 0.646 77 G HN 0.961 nan 8.290 nan 0.000 0.517 78 D N 1.075 121.480 120.400 0.009 0.000 2.517 78 D HA 0.399 5.040 4.640 0.001 0.000 0.220 78 D C 1.637 177.884 176.300 -0.088 0.000 1.158 78 D CA -0.802 53.120 54.000 -0.130 0.000 0.992 78 D CB -0.744 39.873 40.800 -0.306 0.000 1.058 78 D HN 0.352 nan 8.370 nan 0.000 0.516 79 F N 1.321 121.310 119.950 0.066 0.000 2.502 79 F HA 0.002 4.529 4.527 0.000 0.000 0.298 79 F C 1.876 177.687 175.800 0.018 0.000 1.111 79 F CA 0.580 58.610 58.000 0.051 0.000 1.445 79 F CB -0.672 38.370 39.000 0.070 0.000 1.081 79 F HN 0.228 nan 8.300 nan 0.000 0.558 80 S N -0.574 114.900 115.700 -0.376 0.000 2.475 80 S HA 0.119 4.589 4.470 0.001 0.000 0.224 80 S C 1.415 175.949 174.600 -0.111 0.000 1.042 80 S CA 0.473 58.562 58.200 -0.183 0.000 0.935 80 S CB -0.292 62.721 63.200 -0.311 0.000 0.801 80 S HN 0.568 nan 8.310 nan 0.000 0.509 81 E N 0.266 120.375 120.200 -0.153 0.000 2.508 81 E HA 0.316 4.666 4.350 0.001 0.000 0.217 81 E C 0.980 177.511 176.600 -0.115 0.000 0.896 81 E CA 0.197 56.528 56.400 -0.115 0.000 1.118 81 E CB 0.702 30.327 29.700 -0.125 0.000 1.133 81 E HN 0.560 nan 8.360 nan 0.000 0.526 82 G N 3.017 111.733 108.800 -0.140 0.000 2.168 82 G HA2 -0.318 3.643 3.960 0.001 0.000 0.257 82 G HA3 -0.318 3.643 3.960 0.001 0.000 0.257 82 G C 0.400 175.187 174.900 -0.189 0.000 0.997 82 G CA 1.065 46.096 45.100 -0.114 0.000 0.708 82 G HN 0.423 nan 8.290 nan 0.000 0.520 83 N N -2.171 116.311 118.700 -0.363 0.000 2.036 83 N HA 0.415 5.155 4.740 0.001 0.000 0.228 83 N C 1.446 176.629 175.510 -0.544 0.000 1.368 83 N CA 1.127 53.972 53.050 -0.342 0.000 0.846 83 N CB -0.002 38.406 38.487 -0.133 0.000 1.145 83 N HN 1.482 nan 8.380 nan 0.000 0.502 84 G N 0.965 109.251 108.800 -0.857 0.000 2.232 84 G HA2 -0.330 3.630 3.960 0.001 0.000 0.226 84 G HA3 -0.330 3.630 3.960 0.001 0.000 0.226 84 G C 1.142 175.922 174.900 -0.200 0.000 0.996 84 G CA 0.261 45.074 45.100 -0.479 0.000 0.626 84 G HN 0.350 nan 8.290 nan 0.000 0.509 85 R N 0.878 121.273 120.500 -0.175 0.000 2.200 85 R HA 0.282 4.622 4.340 0.001 0.000 0.208 85 R C 1.942 178.194 176.300 -0.079 0.000 1.033 85 R CA 0.833 56.879 56.100 -0.090 0.000 1.000 85 R CB 0.047 30.303 30.300 -0.072 0.000 0.906 85 R HN 0.450 nan 8.270 nan 0.000 0.462 86 G N -0.395 108.319 108.800 -0.143 0.000 2.641 86 G HA2 0.533 4.494 3.960 0.001 0.000 0.239 86 G HA3 0.533 4.494 3.960 0.001 0.000 0.239 86 G C -0.240 174.552 174.900 -0.180 0.000 1.402 86 G CA 0.022 45.023 45.100 -0.165 0.000 1.046 86 G HN 0.367 nan 8.290 nan 0.000 0.565 87 G N -1.776 106.802 108.800 -0.371 0.000 2.662 87 G HA2 0.315 4.275 3.960 0.001 0.000 0.686 87 G HA3 0.315 4.275 3.960 0.001 0.000 0.686 87 G C -0.765 174.083 174.900 -0.086 0.000 1.271 87 G CA 0.236 45.087 45.100 -0.415 0.000 0.816 87 G HN 0.875 nan 8.290 nan 0.000 0.608 88 E N -1.094 119.177 120.200 0.118 0.000 2.380 88 E HA 0.576 4.927 4.350 0.001 0.000 0.281 88 E C 0.273 177.107 176.600 0.389 0.000 0.999 88 E CA -0.145 56.426 56.400 0.285 0.000 0.800 88 E CB 1.542 31.387 29.700 0.241 0.000 1.228 88 E HN 1.279 nan 8.360 nan 0.000 0.436 89 S N 2.291 118.214 115.700 0.372 0.000 2.669 89 S HA 0.256 4.726 4.470 0.001 0.000 0.270 89 S C 1.485 176.086 174.600 0.002 0.000 1.225 89 S CA -0.350 58.015 58.200 0.276 0.000 0.991 89 S CB 0.509 64.038 63.200 0.549 0.000 0.987 89 S HN 0.650 nan 8.310 nan 0.000 0.552 90 I N -1.939 118.434 120.570 -0.328 0.000 2.916 90 I HA 0.016 4.186 4.170 0.001 0.000 0.267 90 I C 0.746 176.588 176.117 -0.458 0.000 1.263 90 I CA 0.847 61.869 61.300 -0.464 0.000 1.471 90 I CB -0.579 37.050 38.000 -0.618 0.000 1.089 90 I HN 0.592 nan 8.210 nan 0.000 0.468 91 Y N 2.589 122.881 120.300 -0.013 0.000 2.466 91 Y HA 0.499 5.049 4.550 0.001 0.000 0.272 91 Y C 1.391 177.305 175.900 0.023 0.000 1.169 91 Y CA -0.342 57.749 58.100 -0.014 0.000 1.285 91 Y CB -0.472 37.971 38.460 -0.029 0.000 1.078 91 Y HN 0.319 nan 8.280 nan 0.000 0.523 92 G N -0.093 108.778 108.800 0.119 0.000 3.322 92 G HA2 0.328 4.288 3.960 0.001 0.000 0.686 92 G HA3 0.328 4.288 3.960 0.001 0.000 0.686 92 G C 0.436 175.385 174.900 0.082 0.000 1.015 92 G CA -0.466 44.681 45.100 0.078 0.000 0.826 92 G HN 0.986 nan 8.290 nan 0.000 0.538 93 G N 1.557 110.351 108.800 -0.010 0.000 2.582 93 G HA2 0.120 4.081 3.960 0.001 0.000 0.288 93 G HA3 0.120 4.081 3.960 0.001 0.000 0.288 93 G C 0.214 175.148 174.900 0.056 0.000 1.247 93 G CA 0.867 45.854 45.100 -0.189 0.000 0.972 93 G HN 1.755 nan 8.290 nan 0.000 0.557 94 F N 0.623 120.672 119.950 0.164 0.000 2.509 94 F HA 0.847 5.375 4.527 0.001 0.000 0.334 94 F C 0.646 176.614 175.800 0.280 0.000 1.060 94 F CA -1.044 57.063 58.000 0.178 0.000 0.997 94 F CB 1.249 40.277 39.000 0.046 0.000 1.271 94 F HN 0.627 nan 8.300 nan 0.000 0.488 95 F N -1.992 118.151 119.950 0.322 0.000 2.620 95 F HA 0.717 5.244 4.527 0.000 0.000 0.320 95 F C -0.650 175.210 175.800 0.098 0.000 1.069 95 F CA -1.555 56.545 58.000 0.167 0.000 0.953 95 F CB 0.621 39.703 39.000 0.136 0.000 1.322 95 F HN 0.455 nan 8.300 nan 0.000 0.479 96 E N 0.847 121.135 120.200 0.147 0.000 2.390 96 E HA 0.078 4.428 4.350 0.001 0.000 0.261 96 E C -0.972 175.606 176.600 -0.036 0.000 1.076 96 E CA -0.469 55.945 56.400 0.023 0.000 0.905 96 E CB 0.386 30.108 29.700 0.037 0.000 0.984 96 E HN 0.439 nan 8.360 nan 0.000 0.427 97 D N 2.784 123.135 120.400 -0.081 0.000 2.434 97 D HA -0.050 4.590 4.640 0.001 0.000 0.252 97 D C 0.506 176.698 176.300 -0.180 0.000 1.185 97 D CA 0.615 54.550 54.000 -0.109 0.000 0.886 97 D CB 0.830 41.596 40.800 -0.057 0.000 1.148 97 D HN 0.472 nan 8.370 nan 0.000 0.483 98 E N 0.660 120.791 120.200 -0.116 0.000 2.060 98 E HA -0.022 4.328 4.350 0.001 0.000 0.189 98 E C 0.440 176.915 176.600 -0.209 0.000 0.974 98 E CA 0.452 56.792 56.400 -0.099 0.000 0.808 98 E CB 0.418 30.123 29.700 0.009 0.000 0.768 98 E HN 0.235 nan 8.360 nan 0.000 0.453 99 S N -1.154 114.397 115.700 -0.249 0.000 2.535 99 S HA 0.306 4.777 4.470 0.001 0.000 0.272 99 S C -1.237 173.261 174.600 -0.170 0.000 1.149 99 S CA -0.712 57.349 58.200 -0.232 0.000 0.888 99 S CB 0.526 63.697 63.200 -0.049 0.000 1.110 99 S HN 0.059 nan 8.310 nan 0.000 0.463 100 F N 2.526 122.501 119.950 0.042 0.000 2.647 100 F HA 0.442 4.969 4.527 0.000 0.000 0.300 100 F C 1.833 177.655 175.800 0.037 0.000 1.106 100 F CA -0.044 57.985 58.000 0.048 0.000 1.313 100 F CB -0.357 38.664 39.000 0.035 0.000 1.007 100 F HN 0.690 nan 8.300 nan 0.000 0.536 101 A N -0.377 122.533 122.820 0.151 0.000 1.968 101 A HA 0.058 4.379 4.320 0.001 0.000 0.217 101 A C 1.030 178.647 177.584 0.056 0.000 1.169 101 A CA 0.755 52.843 52.037 0.085 0.000 0.638 101 A CB -0.438 18.581 19.000 0.033 0.000 0.812 101 A HN 0.019 nan 8.150 nan 0.000 0.446 102 V N 1.727 121.674 119.914 0.054 0.000 2.432 102 V HA 0.169 4.289 4.120 0.001 0.000 0.275 102 V C 0.061 176.161 176.094 0.010 0.000 1.043 102 V CA -0.579 61.723 62.300 0.003 0.000 0.925 102 V CB 1.098 32.920 31.823 -0.003 0.000 0.985 102 V HN 0.381 nan 8.190 nan 0.000 0.466 103 K N 2.855 123.263 120.400 0.014 0.000 2.154 103 K HA 0.367 4.687 4.320 0.001 0.000 0.264 103 K C -0.392 176.223 176.600 0.024 0.000 1.008 103 K CA -0.617 55.704 56.287 0.056 0.000 0.937 103 K CB 0.664 33.206 32.500 0.070 0.000 1.002 103 K HN 0.649 nan 8.250 nan 0.000 0.469 104 H N 1.625 120.744 119.070 0.081 0.000 2.768 104 H HA 0.013 4.569 4.556 0.000 0.000 0.228 104 H C 0.315 175.686 175.328 0.071 0.000 1.812 104 H CA -0.261 55.837 56.048 0.083 0.000 1.273 104 H CB -0.551 29.274 29.762 0.105 0.000 1.631 104 H HN 0.492 nan 8.280 nan 0.000 0.526 105 N N 0.887 119.667 118.700 0.134 0.000 2.235 105 N HA 0.004 4.745 4.740 0.001 0.000 0.209 105 N C -0.178 175.375 175.510 0.072 0.000 1.122 105 N CA -0.299 52.809 53.050 0.098 0.000 0.845 105 N CB 0.550 39.079 38.487 0.070 0.000 1.004 105 N HN 0.518 nan 8.380 nan 0.000 0.499 106 K N -1.291 119.151 120.400 0.070 0.000 2.617 106 K HA 0.217 4.537 4.320 0.001 0.000 0.293 106 K C -1.138 175.463 176.600 0.001 0.000 1.034 106 K CA -1.049 55.257 56.287 0.032 0.000 0.884 106 K CB 1.133 33.653 32.500 0.033 0.000 1.541 106 K HN 0.078 nan 8.250 nan 0.000 0.409 107 E N 0.719 120.858 120.200 -0.101 0.000 2.418 107 E HA 0.071 4.422 4.350 0.001 0.000 0.261 107 E C -0.762 175.732 176.600 -0.176 0.000 1.070 107 E CA -0.174 56.032 56.400 -0.323 0.000 0.931 107 E CB -0.152 29.124 29.700 -0.708 0.000 0.954 107 E HN 0.582 nan 8.360 nan 0.000 0.439 108 F N -1.263 118.716 119.950 0.048 0.000 2.965 108 F HA -0.223 4.304 4.527 0.000 0.000 0.287 108 F C -0.142 175.653 175.800 -0.009 0.000 0.790 108 F CA -0.316 57.699 58.000 0.024 0.000 1.279 108 F CB -1.614 37.391 39.000 0.008 0.000 1.409 108 F HN 0.381 nan 8.300 nan 0.000 0.446 109 L N 1.342 122.618 121.223 0.088 0.000 2.375 109 L HA 0.527 4.868 4.340 0.001 0.000 0.271 109 L C 0.057 176.808 176.870 -0.198 0.000 1.107 109 L CA -0.905 53.906 54.840 -0.048 0.000 0.806 109 L CB 1.207 43.232 42.059 -0.056 0.000 1.146 109 L HN 0.079 nan 8.230 nan 0.000 0.447 110 L N 2.491 123.453 121.223 -0.434 0.000 2.272 110 L HA 0.555 4.896 4.340 0.001 0.000 0.289 110 L C -0.239 176.076 176.870 -0.925 0.000 1.032 110 L CA 0.630 55.025 54.840 -0.742 0.000 0.810 110 L CB 1.445 42.831 42.059 -1.122 0.000 1.205 110 L HN 0.589 nan 8.230 nan 0.000 0.422 111 S N 4.927 120.170 115.700 -0.762 0.000 2.595 111 S HA 0.709 5.179 4.470 0.001 0.000 0.281 111 S C -0.837 173.751 174.600 -0.019 0.000 1.117 111 S CA -0.860 57.065 58.200 -0.458 0.000 0.873 111 S CB 1.181 63.925 63.200 -0.761 0.000 1.108 111 S HN 0.548 nan 8.310 nan 0.000 0.477 112 M N 3.151 122.991 119.600 0.400 0.000 2.146 112 M HA 0.422 4.902 4.480 0.001 0.000 0.357 112 M C 0.512 177.207 176.300 0.658 0.000 1.261 112 M CA -0.402 55.184 55.300 0.476 0.000 1.106 112 M CB 0.358 33.127 32.600 0.282 0.000 1.612 112 M HN 0.801 nan 8.290 nan 0.000 0.470 113 A N 4.689 127.845 122.820 0.560 0.000 2.366 113 A HA 0.576 4.897 4.320 0.001 0.000 0.249 113 A C 0.238 177.972 177.584 0.249 0.000 1.084 113 A CA -0.219 52.065 52.037 0.412 0.000 0.794 113 A CB 0.181 19.300 19.000 0.200 0.000 1.034 113 A HN 0.978 nan 8.150 nan 0.000 0.491 114 N N -1.154 117.660 118.700 0.191 0.000 3.364 114 N HA 0.420 5.161 4.740 0.001 0.000 0.294 114 N C -0.769 174.716 175.510 -0.041 0.000 1.562 114 N CA -0.639 52.388 53.050 -0.038 0.000 0.862 114 N CB 0.647 39.072 38.487 -0.103 0.000 1.691 114 N HN 0.536 nan 8.380 nan 0.000 0.572 115 R N -0.627 119.794 120.500 -0.132 0.000 2.776 115 R HA 0.652 4.993 4.340 0.001 0.000 0.391 115 R C 0.050 176.328 176.300 -0.036 0.000 1.116 115 R CA -0.222 55.844 56.100 -0.058 0.000 1.056 115 R CB -0.307 29.967 30.300 -0.043 0.000 1.369 115 R HN 0.967 nan 8.270 nan 0.000 0.590 116 G N 1.374 110.150 108.800 -0.040 0.000 2.384 116 G HA2 -0.172 3.788 3.960 0.001 0.000 0.668 116 G HA3 -0.172 3.788 3.960 0.001 0.000 0.668 116 G C -1.490 173.390 174.900 -0.034 0.000 1.280 116 G CA -0.932 44.158 45.100 -0.016 0.000 0.992 116 G HN 0.253 nan 8.290 nan 0.000 0.512 117 K N 0.601 121.003 120.400 0.003 0.000 2.484 117 K HA 0.280 4.600 4.320 0.001 0.000 0.280 117 K C -0.002 176.597 176.600 -0.001 0.000 1.013 117 K CA 0.932 57.226 56.287 0.012 0.000 1.029 117 K CB -0.029 32.492 32.500 0.036 0.000 0.902 117 K HN 0.584 nan 8.250 nan 0.000 0.481 118 D N 2.369 122.758 120.400 -0.018 0.000 2.699 118 D HA -0.135 4.506 4.640 0.001 0.000 0.239 118 D C -0.253 176.026 176.300 -0.034 0.000 1.136 118 D CA 1.681 55.664 54.000 -0.028 0.000 0.668 118 D CB -1.285 39.528 40.800 0.022 0.000 1.060 118 D HN 0.759 nan 8.370 nan 0.000 0.429 119 T N -3.034 111.414 114.554 -0.176 0.000 3.487 119 T HA 0.132 4.483 4.350 0.001 0.000 0.287 119 T C 0.169 174.400 174.700 -0.781 0.000 1.004 119 T CA -0.745 61.102 62.100 -0.421 0.000 0.977 119 T CB 0.211 68.824 68.868 -0.425 0.000 1.180 119 T HN -0.022 nan 8.240 nan 0.000 0.490 120 N N 1.402 119.767 118.700 -0.558 0.000 2.475 120 N HA 0.392 5.133 4.740 0.001 0.000 0.267 120 N C 0.737 176.053 175.510 -0.323 0.000 1.169 120 N CA 0.285 52.957 53.050 -0.631 0.000 0.947 120 N CB 1.767 39.504 38.487 -1.250 0.000 1.061 120 N HN 0.621 nan 8.380 nan 0.000 0.466 121 G N 0.696 109.457 108.800 -0.066 0.000 3.110 121 G HA2 0.053 4.013 3.960 0.001 0.000 0.207 121 G HA3 0.053 4.013 3.960 0.001 0.000 0.207 121 G C 0.677 175.810 174.900 0.388 0.000 1.841 121 G CA -0.061 45.248 45.100 0.348 0.000 0.751 121 G HN 0.512 nan 8.290 nan 0.000 0.771 122 S N -0.910 115.006 115.700 0.360 0.000 2.559 122 S HA 0.291 4.761 4.470 0.001 0.000 0.226 122 S C 0.641 175.566 174.600 0.541 0.000 1.030 122 S CA -0.191 58.296 58.200 0.478 0.000 0.956 122 S CB 0.266 63.807 63.200 0.568 0.000 0.900 122 S HN 0.406 nan 8.310 nan 0.000 0.510 123 Q N 1.188 121.176 119.800 0.313 0.000 2.259 123 Q HA 0.591 4.931 4.340 0.001 0.000 0.249 123 Q C -0.892 175.268 176.000 0.267 0.000 0.914 123 Q CA -0.533 55.371 55.803 0.169 0.000 0.904 123 Q CB 0.961 29.737 28.738 0.063 0.000 1.213 123 Q HN 0.638 nan 8.270 nan 0.000 0.428 124 F N -0.104 120.000 119.950 0.257 0.000 2.650 124 F HA 0.820 5.347 4.527 0.000 0.000 0.320 124 F C -1.143 174.814 175.800 0.261 0.000 1.091 124 F CA -1.590 56.575 58.000 0.276 0.000 0.962 124 F CB 1.074 40.247 39.000 0.290 0.000 1.363 124 F HN 0.429 nan 8.300 nan 0.000 0.482 125 F N -0.367 119.716 119.950 0.221 0.000 2.613 125 F HA 0.842 5.369 4.527 0.000 0.000 0.314 125 F C -1.789 174.146 175.800 0.224 0.000 1.075 125 F CA -2.096 55.972 58.000 0.113 0.000 0.945 125 F CB 1.423 40.362 39.000 -0.102 0.000 1.310 125 F HN 0.458 nan 8.300 nan 0.000 0.467 126 I N 2.314 123.099 120.570 0.359 0.000 2.362 126 I HA 0.323 4.493 4.170 0.001 0.000 0.289 126 I C 0.049 176.306 176.117 0.234 0.000 0.994 126 I CA -0.858 60.590 61.300 0.247 0.000 1.158 126 I CB 2.119 40.361 38.000 0.405 0.000 1.315 126 I HN 0.862 nan 8.210 nan 0.000 0.451 127 T N 0.740 115.391 114.554 0.161 0.000 2.926 127 T HA 0.120 4.471 4.350 0.001 0.000 0.307 127 T C 0.924 175.627 174.700 0.004 0.000 1.059 127 T CA -0.073 62.111 62.100 0.141 0.000 1.122 127 T CB 1.045 70.008 68.868 0.158 0.000 0.972 127 T HN 0.801 nan 8.240 nan 0.000 0.545 128 T N -1.944 112.590 114.554 -0.034 0.000 3.043 128 T HA 0.383 4.734 4.350 0.001 0.000 0.272 128 T C 0.239 174.842 174.700 -0.163 0.000 0.990 128 T CA -0.555 61.442 62.100 -0.173 0.000 0.897 128 T CB 0.192 69.028 68.868 -0.054 0.000 1.111 128 T HN 0.529 nan 8.240 nan 0.000 0.529 129 K N 1.017 121.389 120.400 -0.047 0.000 2.578 129 K HA 0.511 4.832 4.320 0.001 0.000 0.287 129 K C -3.358 173.278 176.600 0.060 0.000 1.010 129 K CA -2.177 54.107 56.287 -0.004 0.000 0.889 129 K CB 1.382 33.914 32.500 0.053 0.000 1.514 129 K HN -0.159 nan 8.250 nan 0.000 0.424 130 P HA 0.054 nan 4.420 nan 0.000 0.266 130 P C -0.138 177.263 177.300 0.169 0.000 1.195 130 P CA 0.226 63.393 63.100 0.111 0.000 0.768 130 P CB 0.268 32.018 31.700 0.084 0.000 0.838 131 T N -1.174 113.497 114.554 0.195 0.000 3.630 131 T HA 0.280 4.630 4.350 0.001 0.000 0.238 131 T C -1.949 172.726 174.700 -0.042 0.000 1.195 131 T CA -1.647 60.538 62.100 0.143 0.000 1.433 131 T CB 0.232 69.211 68.868 0.184 0.000 0.940 131 T HN 0.171 nan 8.240 nan 0.000 0.641 132 P HA -0.174 nan 4.420 nan 0.000 0.220 132 P C 1.561 178.879 177.300 0.030 0.000 1.148 132 P CA 1.207 64.363 63.100 0.094 0.000 0.803 132 P CB -0.221 31.550 31.700 0.118 0.000 0.782 133 H N -0.296 118.776 119.070 0.003 0.000 2.518 133 H HA 0.025 4.581 4.556 0.000 0.000 0.289 133 H C 1.635 176.973 175.328 0.017 0.000 1.051 133 H CA 0.545 56.589 56.048 -0.007 0.000 1.280 133 H CB -1.250 28.474 29.762 -0.065 0.000 1.380 133 H HN 0.194 nan 8.280 nan 0.000 0.566 134 L N 0.905 121.784 121.223 -0.573 0.000 2.554 134 L HA 0.040 4.381 4.340 0.001 0.000 0.226 134 L C 0.054 176.899 176.870 -0.041 0.000 1.137 134 L CA -0.084 54.547 54.840 -0.348 0.000 0.863 134 L CB -0.200 41.413 42.059 -0.742 0.000 0.985 134 L HN -0.019 nan 8.230 nan 0.000 0.451 135 D N 1.050 121.480 120.400 0.050 0.000 2.488 135 D HA 0.188 4.828 4.640 0.001 0.000 0.238 135 D C 1.314 177.540 176.300 -0.124 0.000 1.138 135 D CA 1.361 55.452 54.000 0.152 0.000 0.873 135 D CB 1.059 41.937 40.800 0.130 0.000 1.183 135 D HN 0.262 nan 8.370 nan 0.000 0.458 136 G N 2.142 110.643 108.800 -0.497 0.000 2.205 136 G HA2 -0.321 3.640 3.960 0.001 0.000 0.261 136 G HA3 -0.321 3.640 3.960 0.001 0.000 0.261 136 G C 0.894 175.031 174.900 -1.271 0.000 0.980 136 G CA 0.334 44.612 45.100 -1.371 0.000 0.632 136 G HN 0.663 nan 8.290 nan 0.000 0.533 137 H N -0.846 117.980 119.070 -0.407 0.000 2.695 137 H HA 0.199 4.755 4.556 0.001 0.000 0.267 137 H C 0.393 175.458 175.328 -0.437 0.000 0.973 137 H CA 0.798 56.661 56.048 -0.309 0.000 1.223 137 H CB 0.757 30.417 29.762 -0.169 0.000 1.442 137 H HN 0.550 nan 8.280 nan 0.000 0.478 138 H N 0.512 119.769 119.070 0.311 0.000 2.679 138 H HA 0.268 4.824 4.556 0.000 0.000 0.360 138 H C -0.595 175.032 175.328 0.498 0.000 1.105 138 H CA -0.597 55.709 56.048 0.430 0.000 1.196 138 H CB 2.986 33.092 29.762 0.573 0.000 1.636 138 H HN -0.145 nan 8.280 nan 0.000 0.531 139 V N 3.983 124.173 119.914 0.460 0.000 2.408 139 V HA 0.045 4.165 4.120 0.001 0.000 0.267 139 V C 0.495 176.781 176.094 0.319 0.000 1.047 139 V CA -0.557 61.967 62.300 0.373 0.000 0.937 139 V CB 0.989 32.962 31.823 0.251 0.000 0.999 139 V HN 0.423 nan 8.190 nan 0.000 0.472 140 V N 7.103 127.101 119.914 0.140 0.000 2.508 140 V HA 0.196 4.316 4.120 0.001 0.000 0.281 140 V C 0.540 176.749 176.094 0.191 0.000 1.041 140 V CA 0.244 62.530 62.300 -0.024 0.000 1.016 140 V CB 0.485 32.173 31.823 -0.225 0.000 0.984 140 V HN 0.943 nan 8.190 nan 0.000 0.478 141 F N 1.769 121.678 119.950 -0.069 0.000 2.915 141 F HA 0.804 5.332 4.527 0.000 0.000 0.347 141 F C 0.474 176.013 175.800 -0.436 0.000 1.104 141 F CA 0.007 57.970 58.000 -0.061 0.000 1.126 141 F CB 0.128 39.089 39.000 -0.065 0.000 1.145 141 F HN 0.603 nan 8.300 nan 0.000 0.541 142 G N 0.361 108.487 108.800 -1.124 0.000 2.490 142 G HA2 0.506 4.466 3.960 0.001 0.000 0.308 142 G HA3 0.506 4.466 3.960 0.001 0.000 0.308 142 G C -2.333 171.990 174.900 -0.963 0.000 1.286 142 G CA -0.656 43.532 45.100 -1.520 0.000 0.825 142 G HN 0.362 nan 8.290 nan 0.000 0.479 143 Q N -0.696 118.719 119.800 -0.642 0.000 2.426 143 Q HA 0.514 4.854 4.340 0.001 0.000 0.278 143 Q C -1.360 174.600 176.000 -0.068 0.000 1.007 143 Q CA -0.688 54.995 55.803 -0.200 0.000 0.850 143 Q CB 2.684 31.428 28.738 0.010 0.000 1.427 143 Q HN 0.561 nan 8.270 nan 0.000 0.391 144 V N 5.316 125.230 119.914 -0.001 0.000 2.572 144 V HA 0.065 4.185 4.120 0.001 0.000 0.291 144 V C 1.166 177.167 176.094 -0.154 0.000 1.039 144 V CA 0.684 62.890 62.300 -0.157 0.000 1.055 144 V CB 0.510 32.193 31.823 -0.233 0.000 0.969 144 V HN 0.775 nan 8.190 nan 0.000 0.482 145 I N 1.189 121.641 120.570 -0.198 0.000 4.187 145 I HA 0.429 4.600 4.170 0.001 0.000 0.326 145 I C 0.723 176.738 176.117 -0.171 0.000 1.302 145 I CA 0.312 61.530 61.300 -0.137 0.000 1.196 145 I CB 0.788 38.738 38.000 -0.082 0.000 1.095 145 I HN 0.533 nan 8.210 nan 0.000 0.411 146 S N 0.176 115.733 115.700 -0.239 0.000 2.550 146 S HA 0.620 5.090 4.470 0.001 0.000 0.270 146 S C 0.235 174.666 174.600 -0.283 0.000 1.145 146 S CA 0.204 58.272 58.200 -0.221 0.000 0.852 146 S CB 1.516 64.618 63.200 -0.164 0.000 1.119 146 S HN 0.946 nan 8.310 nan 0.000 0.465 147 G N 2.589 111.243 108.800 -0.244 0.000 2.132 147 G HA2 -0.229 3.731 3.960 0.001 0.000 0.228 147 G HA3 -0.229 3.731 3.960 0.001 0.000 0.228 147 G C 0.456 175.169 174.900 -0.312 0.000 1.000 147 G CA 0.776 45.734 45.100 -0.236 0.000 0.693 147 G HN 0.678 nan 8.290 nan 0.000 0.515 148 Q N 0.441 119.979 119.800 -0.438 0.000 2.152 148 Q HA -0.085 4.255 4.340 0.001 0.000 0.206 148 Q C 2.530 178.335 176.000 -0.326 0.000 0.985 148 Q CA 2.066 57.444 55.803 -0.708 0.000 0.863 148 Q CB -0.143 28.058 28.738 -0.895 0.000 0.904 148 Q HN 0.816 nan 8.270 nan 0.000 0.422 149 E N 0.198 120.292 120.200 -0.178 0.000 2.150 149 E HA -0.131 4.220 4.350 0.001 0.000 0.193 149 E C 1.881 178.448 176.600 -0.055 0.000 0.985 149 E CA 1.357 57.715 56.400 -0.070 0.000 0.814 149 E CB -0.495 29.172 29.700 -0.054 0.000 0.752 149 E HN 0.285 nan 8.360 nan 0.000 0.466 150 V N 1.693 121.554 119.914 -0.088 0.000 2.358 150 V HA -0.213 3.907 4.120 0.001 0.000 0.246 150 V C 2.788 178.842 176.094 -0.066 0.000 1.047 150 V CA 1.547 63.804 62.300 -0.072 0.000 1.035 150 V CB -0.536 31.241 31.823 -0.077 0.000 0.658 150 V HN 0.098 nan 8.190 nan 0.000 0.452 151 V N 0.090 119.968 119.914 -0.060 0.000 2.332 151 V HA -0.277 3.843 4.120 0.001 0.000 0.248 151 V C 2.626 178.770 176.094 0.084 0.000 1.055 151 V CA 2.095 64.411 62.300 0.026 0.000 1.038 151 V CB -0.854 31.056 31.823 0.145 0.000 0.651 151 V HN 0.473 nan 8.190 nan 0.000 0.450 152 R N -0.273 120.297 120.500 0.117 0.000 2.096 152 R HA -0.205 4.135 4.340 0.001 0.000 0.235 152 R C 2.377 178.703 176.300 0.044 0.000 1.127 152 R CA 1.678 57.845 56.100 0.111 0.000 0.968 152 R CB -0.294 30.084 30.300 0.130 0.000 0.861 152 R HN 0.654 nan 8.270 nan 0.000 0.440 153 E N 1.055 121.262 120.200 0.012 0.000 2.077 153 E HA -0.168 4.183 4.350 0.001 0.000 0.193 153 E C 1.934 178.522 176.600 -0.021 0.000 0.989 153 E CA 0.942 57.339 56.400 -0.004 0.000 0.800 153 E CB 0.008 29.699 29.700 -0.015 0.000 0.746 153 E HN 0.278 nan 8.360 nan 0.000 0.452 154 I N 1.090 121.626 120.570 -0.056 0.000 2.163 154 I HA -0.265 3.906 4.170 0.001 0.000 0.243 154 I C 2.665 178.760 176.117 -0.038 0.000 1.085 154 I CA 1.407 62.651 61.300 -0.093 0.000 1.347 154 I CB -0.404 37.453 38.000 -0.237 0.000 1.044 154 I HN 0.241 nan 8.210 nan 0.000 0.408 155 E N 1.128 121.326 120.200 -0.004 0.000 2.209 155 E HA -0.232 4.118 4.350 0.001 0.000 0.196 155 E C 1.351 177.960 176.600 0.015 0.000 0.993 155 E CA 1.077 57.488 56.400 0.018 0.000 0.819 155 E CB 0.053 29.781 29.700 0.047 0.000 0.745 155 E HN 0.444 nan 8.360 nan 0.000 0.477 156 N N 0.873 119.582 118.700 0.015 0.000 2.398 156 N HA -0.022 4.718 4.740 0.001 0.000 0.188 156 N C -0.243 175.278 175.510 0.017 0.000 1.122 156 N CA 0.293 53.354 53.050 0.019 0.000 0.866 156 N CB 0.289 38.790 38.487 0.022 0.000 0.970 156 N HN 0.153 nan 8.380 nan 0.000 0.462 157 Q N 0.992 120.797 119.800 0.009 0.000 2.352 157 Q HA 0.052 4.392 4.340 0.001 0.000 0.260 157 Q C 0.374 176.380 176.000 0.010 0.000 0.976 157 Q CA 0.205 56.018 55.803 0.016 0.000 0.881 157 Q CB 1.165 29.906 28.738 0.005 0.000 1.235 157 Q HN 0.129 nan 8.270 nan 0.000 0.419 158 K N 1.305 121.735 120.400 0.051 0.000 2.350 158 K HA 0.136 4.456 4.320 0.001 0.000 0.279 158 K C -0.283 176.234 176.600 -0.139 0.000 1.027 158 K CA 0.090 56.407 56.287 0.051 0.000 0.969 158 K CB 0.484 33.116 32.500 0.220 0.000 0.954 158 K HN 0.752 nan 8.250 nan 0.000 0.474 159 T N 0.144 114.501 114.554 -0.328 0.000 2.916 159 T HA 0.282 4.632 4.350 0.001 0.000 0.292 159 T C -0.301 173.851 174.700 -0.914 0.000 1.064 159 T CA -1.048 60.695 62.100 -0.594 0.000 1.011 159 T CB 1.426 70.128 68.868 -0.276 0.000 1.152 159 T HN 0.672 nan 8.240 nan 0.000 0.510 160 D N 0.739 120.595 120.400 -0.908 0.000 2.425 160 D HA 0.429 5.069 4.640 0.001 0.000 0.274 160 D C 1.600 177.788 176.300 -0.186 0.000 1.242 160 D CA -0.303 53.383 54.000 -0.523 0.000 1.060 160 D CB -0.046 40.598 40.800 -0.259 0.000 1.112 160 D HN 0.681 nan 8.370 nan 0.000 0.561 161 A N -0.965 121.825 122.820 -0.051 0.000 2.121 161 A HA 0.237 4.558 4.320 0.001 0.000 0.218 161 A C 1.865 179.433 177.584 -0.027 0.000 1.154 161 A CA 1.459 53.484 52.037 -0.020 0.000 0.679 161 A CB -0.900 18.109 19.000 0.016 0.000 0.795 161 A HN 0.645 nan 8.150 nan 0.000 0.458 162 A N -1.469 121.329 122.820 -0.035 0.000 2.379 162 A HA 0.472 4.792 4.320 0.001 0.000 0.236 162 A C 1.027 178.589 177.584 -0.036 0.000 1.272 162 A CA 0.770 52.794 52.037 -0.021 0.000 0.886 162 A CB -0.501 18.499 19.000 0.000 0.000 0.962 162 A HN 0.853 nan 8.150 nan 0.000 0.504 163 S N -1.016 114.637 115.700 -0.077 0.000 3.476 163 S HA -0.182 4.288 4.470 0.001 0.000 0.309 163 S C 0.213 174.750 174.600 -0.104 0.000 1.222 163 S CA 1.456 59.600 58.200 -0.093 0.000 0.922 163 S CB -1.577 61.590 63.200 -0.054 0.000 1.023 163 S HN 0.877 nan 8.310 nan 0.000 0.591 164 K N 1.816 122.149 120.400 -0.112 0.000 2.234 164 K HA 0.376 4.696 4.320 0.001 0.000 0.282 164 K C -2.833 173.667 176.600 -0.166 0.000 1.039 164 K CA -2.251 53.989 56.287 -0.079 0.000 0.928 164 K CB 0.695 33.188 32.500 -0.013 0.000 1.039 164 K HN -0.102 nan 8.250 nan 0.000 0.470 165 P HA -0.069 nan 4.420 nan 0.000 0.264 165 P C -0.240 177.037 177.300 -0.040 0.000 1.183 165 P CA 0.394 63.436 63.100 -0.096 0.000 0.763 165 P CB 0.255 31.954 31.700 -0.002 0.000 0.807 166 F N 1.709 121.676 119.950 0.028 0.000 2.171 166 F HA -0.119 4.408 4.527 0.001 0.000 0.300 166 F C 1.676 177.492 175.800 0.026 0.000 1.090 166 F CA 0.465 58.480 58.000 0.025 0.000 1.293 166 F CB -0.254 38.758 39.000 0.019 0.000 1.013 166 F HN 0.276 nan 8.300 nan 0.000 0.486 167 A N 0.821 123.767 122.820 0.209 0.000 2.371 167 A HA 0.078 4.398 4.320 0.001 0.000 0.257 167 A C 0.169 177.811 177.584 0.097 0.000 1.089 167 A CA -0.405 51.706 52.037 0.124 0.000 0.794 167 A CB 0.064 19.118 19.000 0.091 0.000 1.029 167 A HN 0.308 nan 8.150 nan 0.000 0.488 168 E N 1.756 122.006 120.200 0.084 0.000 2.223 168 E HA 0.378 4.728 4.350 0.001 0.000 0.282 168 E C -1.277 175.368 176.600 0.075 0.000 1.046 168 E CA -0.295 56.153 56.400 0.080 0.000 0.857 168 E CB 0.611 30.353 29.700 0.071 0.000 1.055 168 E HN 0.333 nan 8.360 nan 0.000 0.409 169 V N 6.681 126.651 119.914 0.094 0.000 2.294 169 V HA 0.323 4.443 4.120 0.001 0.000 0.272 169 V C 0.184 176.378 176.094 0.166 0.000 1.027 169 V CA -0.432 61.925 62.300 0.095 0.000 0.823 169 V CB 0.727 32.591 31.823 0.068 0.000 1.030 169 V HN 0.587 nan 8.190 nan 0.000 0.457 170 R N 4.279 124.853 120.500 0.122 0.000 2.637 170 R HA 0.635 4.975 4.340 0.001 0.000 0.291 170 R C -0.769 175.593 176.300 0.102 0.000 0.963 170 R CA -0.844 55.323 56.100 0.112 0.000 0.901 170 R CB 1.575 31.917 30.300 0.068 0.000 1.160 170 R HN 0.631 nan 8.270 nan 0.000 0.457 171 I N 6.656 127.260 120.570 0.056 0.000 2.329 171 I HA -0.004 4.166 4.170 0.001 0.000 0.295 171 I C 1.192 177.306 176.117 -0.004 0.000 1.109 171 I CA -0.034 61.257 61.300 -0.015 0.000 1.297 171 I CB 0.803 38.650 38.000 -0.255 0.000 1.433 171 I HN 0.680 nan 8.210 nan 0.000 0.509 172 L N 4.602 125.853 121.223 0.046 0.000 2.093 172 L HA -0.076 4.265 4.340 0.001 0.000 0.208 172 L C 0.812 177.707 176.870 0.041 0.000 1.085 172 L CA 0.909 55.775 54.840 0.044 0.000 0.755 172 L CB -0.389 41.711 42.059 0.068 0.000 0.904 172 L HN 0.727 nan 8.230 nan 0.000 0.435 173 S N -1.883 113.868 115.700 0.086 0.000 2.570 173 S HA 0.645 5.115 4.470 0.001 0.000 0.270 173 S C -0.768 173.912 174.600 0.133 0.000 1.149 173 S CA -1.076 57.196 58.200 0.119 0.000 0.837 173 S CB 2.080 65.407 63.200 0.212 0.000 1.124 173 S HN 0.256 nan 8.310 nan 0.000 0.465 174 C N -1.055 118.238 119.300 -0.011 0.000 3.312 174 C HA 1.073 5.533 4.460 0.001 0.000 0.332 174 C C 0.313 174.912 174.990 -0.652 0.000 1.340 174 C CA 0.166 58.967 59.018 -0.362 0.000 1.265 174 C CB 0.871 28.612 27.740 0.001 0.000 1.563 174 C HN 2.149 nan 8.230 nan 0.000 0.471 175 G N 0.101 108.255 108.800 -1.077 0.000 2.323 175 G HA2 0.497 4.457 3.960 0.001 0.000 0.291 175 G HA3 0.497 4.457 3.960 0.001 0.000 0.291 175 G C -2.269 172.465 174.900 -0.276 0.000 1.278 175 G CA -0.199 44.600 45.100 -0.501 0.000 0.860 175 G HN 1.145 nan 8.290 nan 0.000 0.504 176 E N -0.376 119.878 120.200 0.091 0.000 2.183 176 E HA 0.651 5.002 4.350 0.001 0.000 0.271 176 E C -0.157 176.619 176.600 0.293 0.000 0.919 176 E CA -0.681 55.830 56.400 0.184 0.000 0.781 176 E CB 1.419 31.178 29.700 0.099 0.000 1.140 176 E HN 0.443 nan 8.360 nan 0.000 0.402 177 L N 0.000 121.380 121.223 0.262 0.000 2.949 177 L HA 0.000 4.340 4.340 0.001 0.000 0.249 177 L CA 0.000 54.941 54.840 0.169 0.000 0.813 177 L CB 0.000 42.134 42.059 0.125 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502