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 1e3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRSKVFFDI TIGGKASGRI VMELYDDVVP KTAGNFRALC TGENGIGKSG DATA SEQUENCE KPLHFKGSKF HRIIPNFMIQ GGDFTRGNGT GGESIYGEKF PDENFKEKHT DATA SEQUENCE GPGVLSMANA GPNTNGSQFF LCTVKTEWLD GKHVVFGRVV EGLDVVKAVE DATA SEQUENCE SNGSQSGKPV KDCMIADCGQ LK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 S N 0.501 116.221 115.700 0.033 0.000 2.563 2 S HA 0.267 4.737 4.470 0.000 0.000 0.284 2 S C -0.239 174.391 174.600 0.049 0.000 1.331 2 S CA -0.081 58.141 58.200 0.036 0.000 1.047 2 S CB 0.425 63.642 63.200 0.029 0.000 0.859 2 S HN 0.646 nan 8.310 nan 0.000 0.514 3 R N 3.076 123.609 120.500 0.056 0.000 2.221 3 R HA 0.279 4.619 4.340 0.000 0.000 0.327 3 R C 0.121 176.453 176.300 0.054 0.000 1.033 3 R CA -0.381 55.761 56.100 0.071 0.000 0.887 3 R CB 1.057 31.413 30.300 0.095 0.000 1.057 3 R HN 0.595 nan 8.270 nan 0.000 0.455 4 S N 2.567 118.300 115.700 0.055 0.000 2.579 4 S HA 0.119 4.589 4.470 0.000 0.000 0.275 4 S C 0.110 174.735 174.600 0.041 0.000 1.345 4 S CA -0.159 58.072 58.200 0.052 0.000 1.031 4 S CB 0.746 63.985 63.200 0.065 0.000 0.892 4 S HN 0.353 nan 8.310 nan 0.000 0.529 5 K N 1.866 122.296 120.400 0.050 0.000 2.323 5 K HA 0.586 4.906 4.320 0.000 0.000 0.259 5 K C -0.644 176.008 176.600 0.087 0.000 0.947 5 K CA -0.595 55.722 56.287 0.050 0.000 0.819 5 K CB 1.736 34.266 32.500 0.049 0.000 1.109 5 K HN 0.523 nan 8.250 nan 0.000 0.429 6 V N -0.171 119.786 119.914 0.072 0.000 3.126 6 V HA 0.798 4.918 4.120 0.000 0.000 0.314 6 V C -0.895 175.245 176.094 0.078 0.000 1.138 6 V CA -1.042 61.301 62.300 0.072 0.000 1.034 6 V CB 1.517 33.350 31.823 0.017 0.000 1.075 6 V HN 0.720 nan 8.190 nan 0.000 0.442 7 F N -0.598 119.308 119.950 -0.074 0.000 2.626 7 F HA 0.942 5.469 4.527 0.000 0.000 0.311 7 F C -1.953 173.859 175.800 0.019 0.000 1.088 7 F CA -1.460 56.490 58.000 -0.083 0.000 0.949 7 F CB 1.766 40.773 39.000 0.011 0.000 1.322 7 F HN 0.426 nan 8.300 nan 0.000 0.461 8 F N 1.118 121.194 119.950 0.210 0.000 2.529 8 F HA 0.424 4.951 4.527 0.000 0.000 0.320 8 F C -0.623 175.349 175.800 0.287 0.000 1.118 8 F CA -1.473 56.615 58.000 0.147 0.000 0.915 8 F CB 1.601 40.698 39.000 0.162 0.000 1.161 8 F HN 0.418 nan 8.300 nan 0.000 0.445 9 D N 3.919 124.594 120.400 0.459 0.000 2.274 9 D HA 0.357 4.997 4.640 0.000 0.000 0.239 9 D C -0.122 176.316 176.300 0.230 0.000 1.104 9 D CA -0.017 54.173 54.000 0.316 0.000 0.840 9 D CB 1.867 42.829 40.800 0.270 0.000 1.100 9 D HN 0.100 nan 8.370 nan 0.000 0.477 10 I N 1.836 122.527 120.570 0.202 0.000 2.460 10 I HA 0.235 4.405 4.170 0.000 0.000 0.298 10 I C 0.907 177.094 176.117 0.116 0.000 0.989 10 I CA -0.600 60.803 61.300 0.172 0.000 1.173 10 I CB 1.460 39.575 38.000 0.190 0.000 1.338 10 I HN 0.254 nan 8.210 nan 0.000 0.456 11 T N 4.103 118.715 114.554 0.097 0.000 2.885 11 T HA 0.812 5.162 4.350 0.000 0.000 0.285 11 T C -0.414 174.327 174.700 0.069 0.000 1.019 11 T CA -0.670 61.473 62.100 0.071 0.000 1.010 11 T CB 1.959 70.859 68.868 0.053 0.000 1.022 11 T HN 0.326 nan 8.240 nan 0.000 0.466 12 I N 1.825 122.426 120.570 0.053 0.000 2.439 12 I HA 0.514 4.684 4.170 0.000 0.000 0.285 12 I C 1.087 177.225 176.117 0.035 0.000 1.021 12 I CA -0.764 60.563 61.300 0.045 0.000 1.091 12 I CB 1.477 39.499 38.000 0.036 0.000 1.242 12 I HN 1.123 nan 8.210 nan 0.000 0.439 13 G N 4.302 113.122 108.800 0.033 0.000 2.341 13 G HA2 -0.156 3.804 3.960 0.000 0.000 0.292 13 G HA3 -0.156 3.804 3.960 0.000 0.000 0.292 13 G C 1.014 175.929 174.900 0.025 0.000 1.021 13 G CA 0.735 45.851 45.100 0.027 0.000 0.905 13 G HN 1.487 nan 8.290 nan 0.000 0.508 14 G N -1.597 107.220 108.800 0.029 0.000 2.225 14 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 14 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 14 G C 0.504 175.421 174.900 0.029 0.000 0.988 14 G CA 1.009 46.125 45.100 0.027 0.000 0.625 14 G HN 1.040 nan 8.290 nan 0.000 0.527 15 K N 1.670 122.088 120.400 0.030 0.000 2.227 15 K HA 0.711 5.031 4.320 0.000 0.000 0.280 15 K C 0.744 177.367 176.600 0.037 0.000 1.041 15 K CA 0.140 56.445 56.287 0.030 0.000 0.905 15 K CB 0.790 33.305 32.500 0.025 0.000 1.068 15 K HN 0.794 nan 8.250 nan 0.000 0.470 16 A N 3.336 126.178 122.820 0.037 0.000 2.561 16 A HA 0.058 4.378 4.320 0.000 0.000 0.251 16 A C 0.469 178.080 177.584 0.045 0.000 1.062 16 A CA 0.555 52.619 52.037 0.046 0.000 0.761 16 A CB -0.045 18.979 19.000 0.041 0.000 0.986 16 A HN 0.701 nan 8.150 nan 0.000 0.510 17 S N 1.150 116.884 115.700 0.057 0.000 2.701 17 S HA 0.527 4.997 4.470 0.000 0.000 0.242 17 S C 0.637 175.272 174.600 0.057 0.000 1.025 17 S CA 0.345 58.576 58.200 0.051 0.000 1.016 17 S CB 0.013 63.243 63.200 0.050 0.000 0.977 17 S HN 2.236 nan 8.310 nan 0.000 0.546 18 G N 1.868 110.710 108.800 0.069 0.000 2.462 18 G HA2 -0.006 3.954 3.960 0.000 0.000 0.685 18 G HA3 -0.006 3.954 3.960 0.000 0.000 0.685 18 G C -1.112 173.852 174.900 0.107 0.000 1.295 18 G CA -1.136 44.006 45.100 0.070 0.000 0.941 18 G HN 0.349 nan 8.290 nan 0.000 0.554 19 R N -0.492 120.067 120.500 0.099 0.000 2.445 19 R HA 0.713 5.053 4.340 0.000 0.000 0.308 19 R C -0.340 176.037 176.300 0.130 0.000 0.961 19 R CA -0.954 55.232 56.100 0.143 0.000 0.862 19 R CB 0.816 31.174 30.300 0.096 0.000 1.144 19 R HN 0.497 nan 8.270 nan 0.000 0.447 20 I N 4.785 125.465 120.570 0.183 0.000 2.321 20 I HA 0.255 4.425 4.170 0.000 0.000 0.291 20 I C -0.504 175.658 176.117 0.075 0.000 0.998 20 I CA -0.886 60.486 61.300 0.119 0.000 1.227 20 I CB 1.839 39.934 38.000 0.159 0.000 1.368 20 I HN 0.268 nan 8.210 nan 0.000 0.466 21 V N 7.534 127.468 119.914 0.033 0.000 2.435 21 V HA 0.495 4.616 4.120 0.000 0.000 0.290 21 V C 0.046 176.109 176.094 -0.052 0.000 1.030 21 V CA -0.434 61.878 62.300 0.020 0.000 0.881 21 V CB 1.661 33.501 31.823 0.028 0.000 0.983 21 V HN 0.666 nan 8.190 nan 0.000 0.445 22 M N 3.624 123.173 119.600 -0.085 0.000 2.464 22 M HA 0.490 4.971 4.480 0.000 0.000 0.308 22 M C -0.507 175.718 176.300 -0.124 0.000 1.127 22 M CA -0.318 54.889 55.300 -0.156 0.000 0.913 22 M CB 2.500 34.948 32.600 -0.253 0.000 1.689 22 M HN 0.668 nan 8.290 nan 0.000 0.445 23 E N 3.522 123.621 120.200 -0.167 0.000 2.156 23 E HA 0.553 4.903 4.350 0.000 0.000 0.279 23 E C -1.681 174.728 176.600 -0.318 0.000 0.965 23 E CA -0.471 55.841 56.400 -0.146 0.000 0.789 23 E CB 1.033 30.695 29.700 -0.063 0.000 1.098 23 E HN 0.609 nan 8.360 nan 0.000 0.397 24 L N 3.883 124.987 121.223 -0.198 0.000 2.334 24 L HA 0.304 4.645 4.340 0.000 0.000 0.275 24 L C -0.589 176.241 176.870 -0.066 0.000 1.036 24 L CA -1.124 53.578 54.840 -0.229 0.000 0.807 24 L CB 0.766 42.827 42.059 0.003 0.000 1.231 24 L HN 0.626 nan 8.230 nan 0.000 0.438 25 Y N 0.594 120.914 120.300 0.032 0.000 2.767 25 Y HA 0.106 4.656 4.550 0.000 0.000 0.354 25 Y C 0.804 176.733 175.900 0.049 0.000 1.292 25 Y CA -1.142 56.973 58.100 0.025 0.000 1.749 25 Y CB -0.953 37.511 38.460 0.008 0.000 1.841 25 Y HN 0.583 nan 8.280 nan 0.000 0.454 26 D N 0.016 120.524 120.400 0.179 0.000 2.182 26 D HA -0.208 4.432 4.640 0.000 0.000 0.201 26 D C 1.664 178.023 176.300 0.098 0.000 0.986 26 D CA 1.807 55.879 54.000 0.121 0.000 0.847 26 D CB 0.077 40.929 40.800 0.088 0.000 0.942 26 D HN 0.499 nan 8.370 nan 0.000 0.467 27 D N 0.206 120.664 120.400 0.096 0.000 2.312 27 D HA -0.086 4.554 4.640 0.000 0.000 0.211 27 D C 1.728 178.056 176.300 0.047 0.000 0.964 27 D CA 0.499 54.533 54.000 0.056 0.000 0.877 27 D CB -0.140 40.682 40.800 0.037 0.000 0.924 27 D HN 0.212 nan 8.370 nan 0.000 0.515 28 V N 0.176 120.135 119.914 0.075 0.000 2.788 28 V HA 0.031 4.151 4.120 0.000 0.000 0.241 28 V C 1.117 177.251 176.094 0.067 0.000 1.083 28 V CA 0.820 63.151 62.300 0.051 0.000 1.103 28 V CB 0.910 32.752 31.823 0.032 0.000 0.800 28 V HN 0.254 nan 8.190 nan 0.000 0.476 29 V N -1.664 118.318 119.914 0.112 0.000 2.462 29 V HA 0.424 4.544 4.120 0.000 0.000 0.257 29 V C -1.772 174.382 176.094 0.100 0.000 0.944 29 V CA -1.231 61.129 62.300 0.100 0.000 0.903 29 V CB 0.847 32.748 31.823 0.130 0.000 1.128 29 V HN 0.163 nan 8.190 nan 0.000 0.486 30 P HA -0.137 nan 4.420 nan 0.000 0.217 30 P C 1.432 178.769 177.300 0.062 0.000 1.151 30 P CA 1.346 64.484 63.100 0.063 0.000 0.828 30 P CB 0.654 32.377 31.700 0.039 0.000 0.788 31 K N -0.386 120.042 120.400 0.046 0.000 2.097 31 K HA -0.059 4.261 4.320 0.000 0.000 0.205 31 K C 1.948 178.613 176.600 0.108 0.000 1.050 31 K CA 1.612 57.919 56.287 0.034 0.000 0.938 31 K CB -0.333 32.122 32.500 -0.075 0.000 0.718 31 K HN 0.000 nan 8.250 nan 0.000 0.442 32 T N 0.607 115.245 114.554 0.141 0.000 2.770 32 T HA -0.044 4.306 4.350 0.000 0.000 0.263 32 T C 1.881 176.540 174.700 -0.068 0.000 1.039 32 T CA 1.165 63.336 62.100 0.119 0.000 1.142 32 T CB -0.257 68.654 68.868 0.072 0.000 0.868 32 T HN 0.365 nan 8.240 nan 0.000 0.435 33 A N 1.514 124.353 122.820 0.032 0.000 1.908 33 A HA 0.081 4.401 4.320 0.000 0.000 0.218 33 A C 2.617 180.264 177.584 0.106 0.000 1.181 33 A CA 1.914 54.018 52.037 0.111 0.000 0.627 33 A CB -1.395 17.698 19.000 0.155 0.000 0.818 33 A HN 0.512 nan 8.150 nan 0.000 0.445 34 G N -0.116 108.728 108.800 0.073 0.000 2.422 34 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 34 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 34 G C 1.467 176.350 174.900 -0.027 0.000 1.146 34 G CA 1.341 46.467 45.100 0.043 0.000 0.769 34 G HN 0.637 nan 8.290 nan 0.000 0.547 35 N N 0.075 118.736 118.700 -0.065 0.000 2.058 35 N HA -0.132 4.608 4.740 0.000 0.000 0.191 35 N C 1.848 177.315 175.510 -0.072 0.000 1.037 35 N CA 1.328 54.245 53.050 -0.223 0.000 0.848 35 N CB -0.468 37.878 38.487 -0.234 0.000 1.021 35 N HN 0.245 nan 8.380 nan 0.000 0.422 36 F N 1.423 121.306 119.950 -0.112 0.000 2.134 36 F HA -0.030 4.497 4.527 0.000 0.000 0.299 36 F C 2.594 178.418 175.800 0.041 0.000 1.097 36 F CA 1.314 59.335 58.000 0.035 0.000 1.264 36 F CB -0.301 38.752 39.000 0.088 0.000 1.001 36 F HN 0.032 nan 8.300 nan 0.000 0.479 37 R N 0.350 120.960 120.500 0.182 0.000 2.083 37 R HA -0.194 4.146 4.340 0.000 0.000 0.237 37 R C 2.294 178.543 176.300 -0.084 0.000 1.137 37 R CA 1.525 57.665 56.100 0.066 0.000 0.951 37 R CB -0.724 29.621 30.300 0.074 0.000 0.851 37 R HN 0.358 nan 8.270 nan 0.000 0.434 38 A N 0.773 123.512 122.820 -0.135 0.000 2.015 38 A HA -0.070 4.250 4.320 0.000 0.000 0.219 38 A C 2.146 179.548 177.584 -0.305 0.000 1.163 38 A CA 0.964 52.878 52.037 -0.206 0.000 0.646 38 A CB -0.313 18.552 19.000 -0.226 0.000 0.806 38 A HN 0.351 nan 8.150 nan 0.000 0.448 39 L N -1.188 119.788 121.223 -0.411 0.000 2.313 39 L HA -0.141 4.200 4.340 0.000 0.000 0.214 39 L C 2.347 178.874 176.870 -0.571 0.000 1.119 39 L CA 0.478 54.897 54.840 -0.702 0.000 0.809 39 L CB -0.477 40.855 42.059 -1.212 0.000 0.933 39 L HN 0.450 nan 8.230 nan 0.000 0.449 40 C N -0.569 118.543 119.300 -0.314 0.000 2.457 40 C HA -0.098 4.362 4.460 0.000 0.000 0.278 40 C C 2.959 177.925 174.990 -0.039 0.000 1.309 40 C CA 1.390 60.364 59.018 -0.073 0.000 1.735 40 C CB -0.831 26.850 27.740 -0.099 0.000 1.992 40 C HN 0.646 nan 8.230 nan 0.000 0.493 41 T N -2.670 111.806 114.554 -0.130 0.000 3.054 41 T HA 0.287 4.637 4.350 0.000 0.000 0.259 41 T C 1.641 176.100 174.700 -0.402 0.000 1.092 41 T CA 1.352 63.360 62.100 -0.154 0.000 1.121 41 T CB -0.186 68.600 68.868 -0.136 0.000 0.912 41 T HN 0.873 nan 8.240 nan 0.000 0.489 42 G N 2.425 110.897 108.800 -0.546 0.000 2.162 42 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 42 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 42 G C 0.702 175.305 174.900 -0.494 0.000 0.976 42 G CA 0.634 45.206 45.100 -0.879 0.000 0.655 42 G HN 0.794 nan 8.290 nan 0.000 0.533 43 E N -0.207 119.791 120.200 -0.335 0.000 2.333 43 E HA -0.102 4.248 4.350 0.000 0.000 0.198 43 E C 1.428 177.905 176.600 -0.204 0.000 1.007 43 E CA 1.230 57.492 56.400 -0.230 0.000 0.845 43 E CB -0.311 29.289 29.700 -0.166 0.000 0.766 43 E HN 0.574 nan 8.360 nan 0.000 0.507 44 N N 0.528 119.091 118.700 -0.229 0.000 2.276 44 N HA 0.173 4.913 4.740 0.000 0.000 0.212 44 N C 0.427 175.830 175.510 -0.178 0.000 1.127 44 N CA 0.271 53.209 53.050 -0.186 0.000 0.834 44 N CB 1.144 39.515 38.487 -0.193 0.000 1.014 44 N HN 0.386 nan 8.380 nan 0.000 0.491 45 G N 1.120 109.796 108.800 -0.206 0.000 2.547 45 G HA2 -0.297 3.663 3.960 0.000 0.000 0.271 45 G HA3 -0.297 3.663 3.960 0.000 0.000 0.271 45 G C -0.309 174.496 174.900 -0.158 0.000 1.209 45 G CA -0.526 44.472 45.100 -0.170 0.000 0.959 45 G HN 0.102 nan 8.290 nan 0.000 0.563 46 I N 3.084 123.589 120.570 -0.109 0.000 2.371 46 I HA 0.475 4.645 4.170 0.000 0.000 0.290 46 I C 1.537 177.616 176.117 -0.063 0.000 1.028 46 I CA 0.838 62.089 61.300 -0.082 0.000 1.345 46 I CB 0.016 37.983 38.000 -0.055 0.000 1.407 46 I HN 0.874 nan 8.210 nan 0.000 0.501 47 G N 4.894 113.669 108.800 -0.042 0.000 2.537 47 G HA2 0.270 4.230 3.960 0.000 0.000 0.297 47 G HA3 0.270 4.230 3.960 0.000 0.000 0.297 47 G C 0.735 175.641 174.900 0.011 0.000 1.310 47 G CA -0.295 44.799 45.100 -0.010 0.000 1.027 47 G HN 0.475 nan 8.290 nan 0.000 0.505 48 K N -0.035 120.379 120.400 0.022 0.000 2.211 48 K HA -0.119 4.201 4.320 0.000 0.000 0.204 48 K C 2.814 179.432 176.600 0.028 0.000 1.047 48 K CA 1.544 57.844 56.287 0.023 0.000 0.935 48 K CB -0.412 32.105 32.500 0.029 0.000 0.728 48 K HN 0.469 nan 8.250 nan 0.000 0.452 49 S N -1.081 114.646 115.700 0.045 0.000 2.474 49 S HA -0.038 4.432 4.470 0.000 0.000 0.235 49 S C 1.618 176.240 174.600 0.037 0.000 0.997 49 S CA 1.199 59.428 58.200 0.048 0.000 0.949 49 S CB -0.317 62.932 63.200 0.080 0.000 0.766 49 S HN 0.445 nan 8.310 nan 0.000 0.517 50 G N 0.545 109.361 108.800 0.026 0.000 2.199 50 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 50 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 50 G C 0.023 174.931 174.900 0.012 0.000 0.982 50 G CA 0.398 45.505 45.100 0.013 0.000 0.632 50 G HN 0.592 nan 8.290 nan 0.000 0.529 51 K N 0.578 120.997 120.400 0.033 0.000 2.123 51 K HA 0.545 4.865 4.320 0.000 0.000 0.248 51 K C -2.787 173.793 176.600 -0.035 0.000 0.969 51 K CA -2.150 54.152 56.287 0.025 0.000 0.882 51 K CB 1.297 33.854 32.500 0.095 0.000 1.080 51 K HN -0.033 nan 8.250 nan 0.000 0.441 52 P HA 0.083 nan 4.420 nan 0.000 0.268 52 P C -0.299 176.737 177.300 -0.440 0.000 1.204 52 P CA 0.018 62.997 63.100 -0.201 0.000 0.768 52 P CB 0.294 31.902 31.700 -0.154 0.000 0.842 53 L N 4.359 125.328 121.223 -0.424 0.000 2.382 53 L HA 0.172 4.512 4.340 0.000 0.000 0.259 53 L C 0.638 177.077 176.870 -0.718 0.000 1.291 53 L CA 0.502 54.974 54.840 -0.614 0.000 1.176 53 L CB -1.161 40.712 42.059 -0.312 0.000 1.373 53 L HN 0.514 nan 8.230 nan 0.000 0.426 54 H N 0.356 118.677 119.070 -1.249 0.000 3.099 54 H HA 0.117 4.674 4.556 0.000 0.000 0.342 54 H C -0.053 174.880 175.328 -0.659 0.000 1.054 54 H CA -0.770 54.800 56.048 -0.797 0.000 1.328 54 H CB 1.277 30.752 29.762 -0.479 0.000 1.876 54 H HN 0.190 nan 8.280 nan 0.000 0.495 55 F N 2.166 121.947 119.950 -0.281 0.000 2.502 55 F HA 0.004 4.531 4.527 0.000 0.000 0.298 55 F C 1.510 177.072 175.800 -0.397 0.000 1.111 55 F CA 0.482 58.344 58.000 -0.230 0.000 1.445 55 F CB -0.192 38.667 39.000 -0.234 0.000 1.081 55 F HN 0.277 nan 8.300 nan 0.000 0.558 56 K N 0.225 120.286 120.400 -0.565 0.000 2.447 56 K HA 0.290 4.610 4.320 0.000 0.000 0.281 56 K C 1.258 177.695 176.600 -0.271 0.000 1.031 56 K CA 0.958 56.951 56.287 -0.491 0.000 1.019 56 K CB 0.017 32.046 32.500 -0.785 0.000 0.918 56 K HN 0.379 nan 8.250 nan 0.000 0.476 57 G N 2.256 110.960 108.800 -0.160 0.000 2.217 57 G HA2 -0.311 3.649 3.960 0.000 0.000 0.246 57 G HA3 -0.311 3.649 3.960 0.000 0.000 0.246 57 G C 0.045 174.907 174.900 -0.064 0.000 0.990 57 G CA 0.382 45.427 45.100 -0.091 0.000 0.627 57 G HN 0.861 nan 8.290 nan 0.000 0.522 58 S N -0.417 115.239 115.700 -0.074 0.000 2.681 58 S HA 0.802 5.272 4.470 0.000 0.000 0.270 58 S C -0.017 174.495 174.600 -0.146 0.000 1.209 58 S CA 0.057 58.231 58.200 -0.044 0.000 0.988 58 S CB 1.936 65.181 63.200 0.074 0.000 1.006 58 S HN 0.568 nan 8.310 nan 0.000 0.558 59 K N -0.477 119.839 120.400 -0.140 0.000 2.350 59 K HA 0.487 4.807 4.320 0.000 0.000 0.241 59 K C -1.472 174.958 176.600 -0.283 0.000 0.994 59 K CA -0.629 55.568 56.287 -0.150 0.000 0.839 59 K CB 0.887 33.382 32.500 -0.007 0.000 1.244 59 K HN 0.511 nan 8.250 nan 0.000 0.443 60 F N 3.567 123.468 119.950 -0.082 0.000 2.464 60 F HA 0.074 4.601 4.527 0.000 0.000 0.353 60 F C 1.757 177.472 175.800 -0.142 0.000 1.191 60 F CA -0.115 57.788 58.000 -0.162 0.000 1.147 60 F CB 0.066 38.973 39.000 -0.156 0.000 1.294 60 F HN 0.643 nan 8.300 nan 0.000 0.583 61 H N 1.929 120.994 119.070 -0.008 0.000 2.535 61 H HA 0.138 4.694 4.556 0.000 0.000 0.273 61 H C 0.444 175.771 175.328 -0.002 0.000 0.983 61 H CA 0.160 56.201 56.048 -0.011 0.000 1.238 61 H CB 0.368 30.104 29.762 -0.043 0.000 1.412 61 H HN 0.462 nan 8.280 nan 0.000 0.562 62 R N 0.954 121.137 120.500 -0.528 0.000 2.483 62 R HA 0.520 4.860 4.340 0.000 0.000 0.303 62 R C -1.764 174.401 176.300 -0.226 0.000 0.987 62 R CA -0.500 55.413 56.100 -0.311 0.000 0.881 62 R CB 1.185 31.267 30.300 -0.364 0.000 1.177 62 R HN 0.129 nan 8.270 nan 0.000 0.451 63 I N 6.573 127.070 120.570 -0.122 0.000 2.500 63 I HA 0.379 4.550 4.170 0.000 0.000 0.286 63 I C -0.671 175.412 176.117 -0.057 0.000 1.063 63 I CA -0.664 60.574 61.300 -0.103 0.000 1.062 63 I CB 2.166 40.121 38.000 -0.075 0.000 1.223 63 I HN 0.498 nan 8.210 nan 0.000 0.435 64 I N 7.837 128.379 120.570 -0.046 0.000 2.418 64 I HA 0.375 4.545 4.170 0.000 0.000 0.287 64 I C -2.303 173.866 176.117 0.087 0.000 1.008 64 I CA -2.099 59.231 61.300 0.049 0.000 1.104 64 I CB 2.187 40.278 38.000 0.151 0.000 1.264 64 I HN 0.208 nan 8.210 nan 0.000 0.438 65 P HA 0.039 nan 4.420 nan 0.000 0.268 65 P C -0.322 177.044 177.300 0.110 0.000 1.205 65 P CA 0.235 63.374 63.100 0.064 0.000 0.771 65 P CB 0.342 32.065 31.700 0.039 0.000 0.858 66 N N -0.365 118.399 118.700 0.106 0.000 2.741 66 N HA -0.230 4.511 4.740 0.000 0.000 0.251 66 N C -0.092 175.565 175.510 0.246 0.000 1.112 66 N CA 0.867 53.995 53.050 0.131 0.000 0.750 66 N CB -1.259 37.279 38.487 0.086 0.000 1.119 66 N HN 0.440 nan 8.380 nan 0.000 0.561 67 F N 0.059 120.043 119.950 0.056 0.000 1.901 67 F HA 0.461 4.988 4.527 -0.000 0.000 0.224 67 F C 0.025 175.850 175.800 0.042 0.000 1.236 67 F CA 1.119 59.168 58.000 0.082 0.000 1.304 67 F CB 0.051 39.096 39.000 0.077 0.000 1.866 67 F HN 0.001 nan 8.300 nan 0.000 0.262 68 M N 1.257 120.830 119.600 -0.046 0.000 2.895 68 M HA 0.435 4.915 4.480 0.000 0.000 0.271 68 M C -1.782 174.405 176.300 -0.187 0.000 1.174 68 M CA -0.849 54.351 55.300 -0.166 0.000 0.816 68 M CB 1.872 34.255 32.600 -0.362 0.000 1.647 68 M HN 0.198 nan 8.290 nan 0.000 0.506 69 I N -0.465 120.024 120.570 -0.135 0.000 2.404 69 I HA 0.794 4.965 4.170 0.000 0.000 0.293 69 I C -1.164 174.920 176.117 -0.054 0.000 0.992 69 I CA -0.493 60.702 61.300 -0.176 0.000 1.149 69 I CB 1.832 39.600 38.000 -0.386 0.000 1.315 69 I HN 0.971 nan 8.210 nan 0.000 0.446 70 Q N 4.736 124.481 119.800 -0.090 0.000 2.365 70 Q HA 0.807 5.147 4.340 0.000 0.000 0.269 70 Q C -0.943 174.853 176.000 -0.341 0.000 1.061 70 Q CA -0.625 55.058 55.803 -0.201 0.000 0.816 70 Q CB 2.406 30.962 28.738 -0.303 0.000 1.325 70 Q HN 1.068 nan 8.270 nan 0.000 0.446 71 G N -0.114 108.278 108.800 -0.679 0.000 2.815 71 G HA2 0.583 4.543 3.960 0.000 0.000 0.305 71 G HA3 0.583 4.543 3.960 0.000 0.000 0.305 71 G C 0.131 174.731 174.900 -0.501 0.000 1.277 71 G CA -0.236 44.450 45.100 -0.690 0.000 0.795 71 G HN 1.286 nan 8.290 nan 0.000 0.528 72 G N -0.733 107.967 108.800 -0.166 0.000 2.176 72 G HA2 -0.195 3.765 3.960 0.000 0.000 0.232 72 G HA3 -0.195 3.765 3.960 0.000 0.000 0.232 72 G C 0.122 175.053 174.900 0.052 0.000 0.986 72 G CA 0.724 46.014 45.100 0.317 0.000 0.643 72 G HN 0.928 nan 8.290 nan 0.000 0.522 73 D N 0.930 121.299 120.400 -0.052 0.000 2.522 73 D HA 0.453 5.093 4.640 0.000 0.000 0.218 73 D C 1.362 177.565 176.300 -0.162 0.000 1.149 73 D CA -1.011 52.850 54.000 -0.231 0.000 0.981 73 D CB -0.768 39.842 40.800 -0.316 0.000 1.041 73 D HN 0.311 nan 8.370 nan 0.000 0.518 74 F N 0.555 120.533 119.950 0.046 0.000 2.773 74 F HA 0.198 4.725 4.527 0.000 0.000 0.304 74 F C 1.623 177.418 175.800 -0.008 0.000 1.129 74 F CA 0.018 58.026 58.000 0.013 0.000 1.378 74 F CB -0.637 38.378 39.000 0.024 0.000 1.095 74 F HN 0.125 nan 8.300 nan 0.000 0.565 75 T N -3.463 111.085 114.554 -0.010 0.000 2.999 75 T HA 0.265 4.615 4.350 0.000 0.000 0.247 75 T C 1.699 176.393 174.700 -0.009 0.000 1.012 75 T CA 0.146 62.275 62.100 0.049 0.000 1.048 75 T CB 0.054 68.931 68.868 0.015 0.000 1.020 75 T HN 0.213 nan 8.240 nan 0.000 0.478 76 R N 0.098 120.556 120.500 -0.071 0.000 2.453 76 R HA 0.479 4.819 4.340 0.000 0.000 0.233 76 R C 1.578 177.819 176.300 -0.099 0.000 0.895 76 R CA 0.770 56.826 56.100 -0.074 0.000 1.028 76 R CB 0.419 30.667 30.300 -0.087 0.000 1.255 76 R HN 0.473 nan 8.270 nan 0.000 0.571 77 G N 1.518 110.235 108.800 -0.137 0.000 2.187 77 G HA2 -0.356 3.604 3.960 0.000 0.000 0.261 77 G HA3 -0.356 3.604 3.960 0.000 0.000 0.261 77 G C 0.043 174.800 174.900 -0.239 0.000 1.000 77 G CA 0.947 45.960 45.100 -0.146 0.000 0.718 77 G HN 0.537 nan 8.290 nan 0.000 0.519 78 N N -1.835 116.657 118.700 -0.347 0.000 2.116 78 N HA 0.436 5.176 4.740 0.000 0.000 0.230 78 N C 1.426 176.656 175.510 -0.466 0.000 1.326 78 N CA 0.890 53.747 53.050 -0.323 0.000 0.867 78 N CB 0.184 38.593 38.487 -0.131 0.000 1.174 78 N HN 1.433 nan 8.380 nan 0.000 0.506 79 G N -0.012 108.352 108.800 -0.727 0.000 2.213 79 G HA2 -0.334 3.626 3.960 0.000 0.000 0.226 79 G HA3 -0.334 3.626 3.960 0.000 0.000 0.226 79 G C 0.963 175.774 174.900 -0.148 0.000 0.992 79 G CA 0.677 45.552 45.100 -0.374 0.000 0.632 79 G HN 0.704 nan 8.290 nan 0.000 0.511 80 T N -1.336 113.130 114.554 -0.147 0.000 3.060 80 T HA 0.559 4.909 4.350 0.000 0.000 0.249 80 T C 1.450 176.102 174.700 -0.080 0.000 1.079 80 T CA 1.290 63.343 62.100 -0.078 0.000 1.013 80 T CB 0.771 69.604 68.868 -0.057 0.000 0.975 80 T HN 1.338 nan 8.240 nan 0.000 0.518 81 G N -0.040 108.685 108.800 -0.125 0.000 3.039 81 G HA2 0.651 4.611 3.960 0.000 0.000 0.159 81 G HA3 0.651 4.611 3.960 0.000 0.000 0.159 81 G C 0.232 175.030 174.900 -0.170 0.000 1.284 81 G CA -0.473 44.553 45.100 -0.122 0.000 0.996 81 G HN 1.147 nan 8.290 nan 0.000 0.592 82 G N -1.478 107.155 108.800 -0.278 0.000 2.663 82 G HA2 0.337 4.297 3.960 0.000 0.000 0.686 82 G HA3 0.337 4.297 3.960 0.000 0.000 0.686 82 G C -0.762 173.988 174.900 -0.251 0.000 1.246 82 G CA 0.236 45.055 45.100 -0.469 0.000 0.795 82 G HN 0.906 nan 8.290 nan 0.000 0.627 83 E N -0.355 119.712 120.200 -0.222 0.000 2.347 83 E HA 0.573 4.923 4.350 0.000 0.000 0.285 83 E C 0.379 177.064 176.600 0.142 0.000 0.925 83 E CA -0.126 56.303 56.400 0.048 0.000 0.779 83 E CB 1.448 31.222 29.700 0.123 0.000 1.233 83 E HN 1.288 nan 8.360 nan 0.000 0.414 84 S N 3.516 119.305 115.700 0.149 0.000 2.645 84 S HA 0.209 4.680 4.470 0.000 0.000 0.266 84 S C 1.614 176.152 174.600 -0.103 0.000 1.258 84 S CA -0.342 57.907 58.200 0.080 0.000 0.990 84 S CB 0.508 63.834 63.200 0.209 0.000 0.967 84 S HN 0.653 nan 8.310 nan 0.000 0.556 85 I N -1.813 118.526 120.570 -0.386 0.000 2.614 85 I HA -0.042 4.128 4.170 0.000 0.000 0.258 85 I C 1.285 177.175 176.117 -0.379 0.000 1.189 85 I CA 0.986 62.034 61.300 -0.420 0.000 1.462 85 I CB -0.616 37.052 38.000 -0.553 0.000 1.092 85 I HN 0.601 nan 8.210 nan 0.000 0.442 86 Y N 2.819 123.042 120.300 -0.128 0.000 2.457 86 Y HA 0.325 4.875 4.550 0.000 0.000 0.292 86 Y C 1.663 177.543 175.900 -0.032 0.000 1.125 86 Y CA 0.047 58.079 58.100 -0.114 0.000 1.254 86 Y CB -0.774 37.565 38.460 -0.202 0.000 1.012 86 Y HN 0.391 nan 8.280 nan 0.000 0.555 87 G N 0.503 109.364 108.800 0.101 0.000 2.943 87 G HA2 0.071 4.031 3.960 0.000 0.000 0.250 87 G HA3 0.071 4.031 3.960 0.000 0.000 0.250 87 G C -0.172 174.800 174.900 0.119 0.000 0.996 87 G CA 0.345 45.498 45.100 0.089 0.000 1.248 87 G HN 0.263 nan 8.290 nan 0.000 0.589 88 E N -0.838 119.441 120.200 0.132 0.000 3.569 88 E HA -0.136 4.214 4.350 0.000 0.000 0.178 88 E C -0.167 176.540 176.600 0.178 0.000 0.971 88 E CA 1.604 58.079 56.400 0.125 0.000 2.504 88 E CB -1.053 28.706 29.700 0.098 0.000 1.604 88 E HN 0.690 nan 8.360 nan 0.000 0.543 89 K N 0.110 120.633 120.400 0.204 0.000 2.469 89 K HA 0.616 4.936 4.320 0.000 0.000 0.254 89 K C -0.817 175.967 176.600 0.308 0.000 0.939 89 K CA -0.243 56.174 56.287 0.217 0.000 0.812 89 K CB 1.494 34.052 32.500 0.097 0.000 1.301 89 K HN 0.297 nan 8.250 nan 0.000 0.433 90 F N -0.748 119.253 119.950 0.085 0.000 2.588 90 F HA 0.699 5.226 4.527 0.000 0.000 0.314 90 F C -2.793 173.023 175.800 0.027 0.000 1.069 90 F CA -3.092 54.937 58.000 0.048 0.000 0.931 90 F CB 0.798 39.832 39.000 0.057 0.000 1.260 90 F HN 0.173 nan 8.300 nan 0.000 0.465 91 P HA 0.050 nan 4.420 nan 0.000 0.270 91 P C -0.841 176.371 177.300 -0.147 0.000 1.223 91 P CA -0.010 63.060 63.100 -0.050 0.000 0.785 91 P CB 0.503 32.207 31.700 0.007 0.000 0.923 92 D N 1.706 122.014 120.400 -0.154 0.000 2.434 92 D HA -0.068 4.573 4.640 0.000 0.000 0.252 92 D C 1.143 177.294 176.300 -0.248 0.000 1.185 92 D CA 0.475 54.325 54.000 -0.250 0.000 0.886 92 D CB 0.585 41.213 40.800 -0.287 0.000 1.148 92 D HN 0.532 nan 8.370 nan 0.000 0.483 93 E N 2.434 122.514 120.200 -0.200 0.000 2.072 93 E HA -0.174 4.176 4.350 0.000 0.000 0.190 93 E C 0.085 176.570 176.600 -0.192 0.000 0.982 93 E CA 0.770 57.100 56.400 -0.116 0.000 0.803 93 E CB 0.339 30.033 29.700 -0.009 0.000 0.755 93 E HN 0.654 nan 8.360 nan 0.000 0.453 94 N N -2.882 115.616 118.700 -0.337 0.000 3.355 94 N HA 0.069 4.810 4.740 0.000 0.000 0.238 94 N C -1.407 173.805 175.510 -0.496 0.000 1.466 94 N CA -0.654 52.186 53.050 -0.349 0.000 0.882 94 N CB -0.101 38.319 38.487 -0.112 0.000 1.406 94 N HN -0.076 nan 8.380 nan 0.000 0.500 95 F N -0.611 119.369 119.950 0.050 0.000 2.850 95 F HA 0.452 4.979 4.527 0.000 0.000 0.329 95 F C 1.732 177.553 175.800 0.036 0.000 1.182 95 F CA -0.745 57.288 58.000 0.055 0.000 1.270 95 F CB 0.547 39.585 39.000 0.063 0.000 0.979 95 F HN 0.736 nan 8.300 nan 0.000 0.506 96 K N 0.298 120.768 120.400 0.117 0.000 2.097 96 K HA -0.082 4.238 4.320 0.000 0.000 0.206 96 K C 0.545 177.173 176.600 0.047 0.000 1.049 96 K CA 1.372 57.700 56.287 0.069 0.000 0.933 96 K CB 0.142 32.654 32.500 0.020 0.000 0.717 96 K HN 0.003 nan 8.250 nan 0.000 0.442 97 E N 1.320 121.549 120.200 0.048 0.000 2.266 97 E HA 0.159 4.509 4.350 0.000 0.000 0.277 97 E C -0.631 175.967 176.600 -0.003 0.000 1.018 97 E CA -0.382 56.019 56.400 0.002 0.000 0.840 97 E CB 1.566 31.280 29.700 0.023 0.000 1.082 97 E HN 0.102 nan 8.360 nan 0.000 0.395 98 K N 1.052 121.430 120.400 -0.036 0.000 2.295 98 K HA 0.357 4.677 4.320 0.000 0.000 0.239 98 K C -0.491 176.035 176.600 -0.123 0.000 0.991 98 K CA -0.904 55.361 56.287 -0.036 0.000 0.845 98 K CB 0.510 33.034 32.500 0.039 0.000 1.197 98 K HN 0.412 nan 8.250 nan 0.000 0.441 99 H N 0.709 119.788 119.070 0.014 0.000 3.224 99 H HA 0.058 4.614 4.556 0.000 0.000 0.265 99 H C 0.833 176.142 175.328 -0.032 0.000 1.461 99 H CA 0.159 56.193 56.048 -0.023 0.000 1.509 99 H CB -0.246 29.481 29.762 -0.058 0.000 1.686 99 H HN 0.595 nan 8.280 nan 0.000 0.514 100 T N -0.702 113.878 114.554 0.044 0.000 3.037 100 T HA 0.364 4.714 4.350 0.000 0.000 0.251 100 T C 1.104 175.822 174.700 0.030 0.000 1.079 100 T CA 0.237 62.356 62.100 0.032 0.000 1.067 100 T CB 0.577 69.453 68.868 0.012 0.000 0.948 100 T HN 0.621 nan 8.240 nan 0.000 0.496 101 G N 0.947 109.765 108.800 0.029 0.000 2.320 101 G HA2 0.468 4.428 3.960 0.000 0.000 0.296 101 G HA3 0.468 4.428 3.960 0.000 0.000 0.296 101 G C -3.339 171.576 174.900 0.025 0.000 1.306 101 G CA -1.154 43.963 45.100 0.028 0.000 0.836 101 G HN -0.062 nan 8.290 nan 0.000 0.517 102 P HA 0.320 nan 4.420 nan 0.000 0.265 102 P C 1.060 178.355 177.300 -0.007 0.000 1.187 102 P CA 2.310 65.420 63.100 0.017 0.000 0.766 102 P CB 0.850 32.560 31.700 0.016 0.000 0.820 103 G N 0.672 109.458 108.800 -0.023 0.000 2.213 103 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 103 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 103 G C 0.122 174.957 174.900 -0.108 0.000 0.991 103 G CA -0.204 44.862 45.100 -0.056 0.000 0.629 103 G HN 0.552 nan 8.290 nan 0.000 0.517 104 V N 1.780 121.637 119.914 -0.096 0.000 2.585 104 V HA 0.472 4.592 4.120 0.000 0.000 0.296 104 V C 0.607 176.520 176.094 -0.302 0.000 1.035 104 V CA 0.339 62.536 62.300 -0.172 0.000 1.084 104 V CB 1.445 33.204 31.823 -0.107 0.000 0.953 104 V HN 0.575 nan 8.190 nan 0.000 0.483 105 L N 5.932 126.854 121.223 -0.501 0.000 2.296 105 L HA 0.764 5.104 4.340 0.000 0.000 0.286 105 L C -0.160 176.137 176.870 -0.954 0.000 1.023 105 L CA 0.864 55.258 54.840 -0.745 0.000 0.812 105 L CB 1.606 43.082 42.059 -0.971 0.000 1.223 105 L HN 0.717 nan 8.230 nan 0.000 0.421 106 S N 5.032 120.246 115.700 -0.808 0.000 2.607 106 S HA 0.703 5.173 4.470 0.000 0.000 0.273 106 S C -0.926 173.670 174.600 -0.006 0.000 1.148 106 S CA -0.891 57.046 58.200 -0.437 0.000 0.833 106 S CB 1.180 64.066 63.200 -0.523 0.000 1.130 106 S HN 0.568 nan 8.310 nan 0.000 0.470 107 M N 3.004 122.863 119.600 0.431 0.000 2.185 107 M HA 0.441 4.921 4.480 0.000 0.000 0.357 107 M C 0.539 177.262 176.300 0.704 0.000 1.260 107 M CA -0.323 55.291 55.300 0.523 0.000 1.124 107 M CB 0.447 33.248 32.600 0.336 0.000 1.600 107 M HN 0.821 nan 8.290 nan 0.000 0.467 108 A N 5.121 128.325 122.820 0.640 0.000 2.332 108 A HA 0.641 4.961 4.320 0.000 0.000 0.258 108 A C 0.204 178.027 177.584 0.398 0.000 1.087 108 A CA -0.431 51.925 52.037 0.533 0.000 0.802 108 A CB 0.457 19.659 19.000 0.336 0.000 1.042 108 A HN 1.025 nan 8.150 nan 0.000 0.489 109 N N -1.420 117.489 118.700 0.349 0.000 3.277 109 N HA 0.528 5.268 4.740 0.000 0.000 0.278 109 N C -0.740 174.854 175.510 0.141 0.000 1.544 109 N CA -0.227 52.935 53.050 0.187 0.000 0.869 109 N CB 1.517 40.070 38.487 0.110 0.000 1.584 109 N HN 0.670 nan 8.380 nan 0.000 0.564 110 A N -0.413 122.454 122.820 0.079 0.000 2.793 110 A HA 0.694 5.014 4.320 0.000 0.000 0.301 110 A C 0.707 178.316 177.584 0.041 0.000 1.172 110 A CA 0.248 52.323 52.037 0.063 0.000 0.973 110 A CB -0.905 18.125 19.000 0.049 0.000 1.164 110 A HN 1.422 nan 8.150 nan 0.000 0.542 111 G N -0.152 108.665 108.800 0.027 0.000 2.434 111 G HA2 0.076 4.036 3.960 0.000 0.000 0.671 111 G HA3 0.076 4.036 3.960 0.000 0.000 0.671 111 G C -3.406 171.495 174.900 0.002 0.000 1.280 111 G CA -0.818 44.286 45.100 0.007 0.000 0.975 111 G HN 0.141 nan 8.290 nan 0.000 0.510 112 P HA 0.229 nan 4.420 nan 0.000 0.265 112 P C 0.105 177.417 177.300 0.020 0.000 1.193 112 P CA 0.476 63.599 63.100 0.039 0.000 0.765 112 P CB 0.187 31.915 31.700 0.047 0.000 0.823 113 N N 0.367 119.071 118.700 0.006 0.000 2.738 113 N HA -0.135 4.605 4.740 0.000 0.000 0.249 113 N C -0.175 175.308 175.510 -0.046 0.000 1.047 113 N CA 1.572 54.601 53.050 -0.035 0.000 0.707 113 N CB -2.073 36.412 38.487 -0.003 0.000 0.937 113 N HN 0.582 nan 8.380 nan 0.000 0.545 114 T N -4.157 110.359 114.554 -0.064 0.000 3.442 114 T HA 0.157 4.507 4.350 0.000 0.000 0.295 114 T C 0.137 174.796 174.700 -0.070 0.000 1.007 114 T CA -0.655 61.422 62.100 -0.037 0.000 0.962 114 T CB 0.328 69.200 68.868 0.007 0.000 1.187 114 T HN 0.063 nan 8.240 nan 0.000 0.490 115 N N 1.453 120.006 118.700 -0.244 0.000 2.458 115 N HA 0.373 5.113 4.740 0.000 0.000 0.258 115 N C 0.697 176.153 175.510 -0.089 0.000 1.219 115 N CA 0.586 53.432 53.050 -0.340 0.000 0.902 115 N CB 1.573 39.410 38.487 -1.082 0.000 1.076 115 N HN 0.607 nan 8.380 nan 0.000 0.455 116 G N 0.302 109.173 108.800 0.119 0.000 3.244 116 G HA2 0.098 4.058 3.960 0.000 0.000 0.197 116 G HA3 0.098 4.058 3.960 0.000 0.000 0.197 116 G C 0.506 175.583 174.900 0.294 0.000 1.531 116 G CA -0.056 45.176 45.100 0.220 0.000 0.747 116 G HN 0.512 nan 8.290 nan 0.000 0.763 117 S N -0.798 115.027 115.700 0.209 0.000 2.578 117 S HA 0.286 4.756 4.470 0.000 0.000 0.228 117 S C 0.626 175.534 174.600 0.514 0.000 1.022 117 S CA -0.163 58.237 58.200 0.335 0.000 0.967 117 S CB 0.247 63.537 63.200 0.150 0.000 0.914 117 S HN 0.411 nan 8.310 nan 0.000 0.515 118 Q N 1.254 121.259 119.800 0.342 0.000 2.327 118 Q HA 0.546 4.886 4.340 0.000 0.000 0.254 118 Q C -0.812 175.501 176.000 0.522 0.000 0.952 118 Q CA -0.243 55.772 55.803 0.354 0.000 0.884 118 Q CB 0.690 29.547 28.738 0.199 0.000 1.224 118 Q HN 0.637 nan 8.270 nan 0.000 0.422 119 F N -0.061 120.101 119.950 0.353 0.000 2.685 119 F HA 0.785 5.313 4.527 0.000 0.000 0.315 119 F C -1.416 174.622 175.800 0.397 0.000 1.126 119 F CA -1.749 56.492 58.000 0.402 0.000 0.950 119 F CB 1.014 40.308 39.000 0.490 0.000 1.360 119 F HN 0.404 nan 8.300 nan 0.000 0.469 120 F N -0.318 119.762 119.950 0.215 0.000 2.626 120 F HA 0.839 5.366 4.527 0.000 0.000 0.311 120 F C -2.133 173.752 175.800 0.142 0.000 1.088 120 F CA -1.937 56.069 58.000 0.009 0.000 0.949 120 F CB 1.547 40.453 39.000 -0.157 0.000 1.322 120 F HN 0.546 nan 8.300 nan 0.000 0.461 121 L N 2.655 123.989 121.223 0.186 0.000 2.305 121 L HA 0.505 4.845 4.340 0.000 0.000 0.284 121 L C -0.659 176.258 176.870 0.078 0.000 1.013 121 L CA -0.699 54.175 54.840 0.057 0.000 0.819 121 L CB 1.496 43.609 42.059 0.090 0.000 1.227 121 L HN 0.807 nan 8.230 nan 0.000 0.417 122 C N 1.306 120.644 119.300 0.065 0.000 2.644 122 C HA 0.249 4.709 4.460 0.000 0.000 0.417 122 C C 1.724 176.750 174.990 0.060 0.000 1.304 122 C CA -0.200 58.889 59.018 0.117 0.000 2.035 122 C CB 0.606 28.424 27.740 0.129 0.000 2.673 122 C HN 0.920 nan 8.230 nan 0.000 0.602 123 T N -1.384 113.219 114.554 0.081 0.000 3.044 123 T HA 0.345 4.695 4.350 0.000 0.000 0.260 123 T C 0.053 174.799 174.700 0.076 0.000 1.019 123 T CA 0.227 62.360 62.100 0.056 0.000 0.921 123 T CB -0.396 68.497 68.868 0.041 0.000 1.053 123 T HN 0.827 nan 8.240 nan 0.000 0.533 124 V N -2.429 117.548 119.914 0.105 0.000 3.182 124 V HA 0.632 4.753 4.120 0.000 0.000 0.308 124 V C -0.796 175.341 176.094 0.072 0.000 1.240 124 V CA -1.830 60.530 62.300 0.100 0.000 1.063 124 V CB 1.924 33.835 31.823 0.146 0.000 1.076 124 V HN 0.224 nan 8.190 nan 0.000 0.446 125 K N 1.204 121.639 120.400 0.059 0.000 2.368 125 K HA 0.413 4.734 4.320 0.000 0.000 0.282 125 K C 0.097 176.647 176.600 -0.083 0.000 1.035 125 K CA 0.613 56.913 56.287 0.022 0.000 0.973 125 K CB 0.923 33.449 32.500 0.043 0.000 0.957 125 K HN 1.140 nan 8.250 nan 0.000 0.474 126 T N 1.569 115.971 114.554 -0.254 0.000 3.444 126 T HA 0.068 4.418 4.350 0.000 0.000 0.265 126 T C 0.865 175.099 174.700 -0.777 0.000 1.537 126 T CA -0.748 60.779 62.100 -0.955 0.000 1.530 126 T CB 0.526 68.806 68.868 -0.980 0.000 0.958 126 T HN 0.748 nan 8.240 nan 0.000 0.684 127 E N 1.536 121.571 120.200 -0.275 0.000 2.219 127 E HA -0.224 4.127 4.350 0.000 0.000 0.198 127 E C 1.283 177.871 176.600 -0.021 0.000 0.998 127 E CA 1.265 57.639 56.400 -0.043 0.000 0.818 127 E CB -0.751 28.999 29.700 0.084 0.000 0.741 127 E HN 0.971 nan 8.360 nan 0.000 0.477 128 W N 0.944 122.237 121.300 -0.012 0.000 2.961 128 W HA 0.218 4.878 4.660 0.000 0.000 0.240 128 W C 1.341 177.843 176.519 -0.028 0.000 1.305 128 W CA 0.014 57.342 57.345 -0.029 0.000 1.465 128 W CB -0.484 28.940 29.460 -0.061 0.000 1.135 128 W HN -0.083 nan 8.180 nan 0.000 0.688 129 L N 0.746 121.736 121.223 -0.389 0.000 2.616 129 L HA 0.154 4.494 4.340 0.000 0.000 0.229 129 L C 0.392 177.250 176.870 -0.020 0.000 1.110 129 L CA -0.314 54.370 54.840 -0.259 0.000 0.884 129 L CB -0.604 41.037 42.059 -0.697 0.000 1.115 129 L HN -0.260 nan 8.230 nan 0.000 0.481 130 D N 1.272 121.712 120.400 0.067 0.000 2.525 130 D HA 0.155 4.795 4.640 0.000 0.000 0.235 130 D C 1.353 177.639 176.300 -0.024 0.000 1.137 130 D CA 1.463 55.576 54.000 0.189 0.000 0.868 130 D CB 0.923 41.808 40.800 0.142 0.000 1.180 130 D HN 0.276 nan 8.370 nan 0.000 0.465 131 G N 2.141 110.830 108.800 -0.185 0.000 2.196 131 G HA2 -0.411 3.549 3.960 0.000 0.000 0.268 131 G HA3 -0.411 3.549 3.960 0.000 0.000 0.268 131 G C 1.037 175.201 174.900 -1.227 0.000 0.975 131 G CA 1.136 45.716 45.100 -0.866 0.000 0.648 131 G HN 0.538 nan 8.290 nan 0.000 0.538 132 K N -0.758 119.348 120.400 -0.491 0.000 2.435 132 K HA 0.272 4.593 4.320 0.000 0.000 0.199 132 K C 0.645 177.116 176.600 -0.214 0.000 1.153 132 K CA 0.181 56.272 56.287 -0.327 0.000 0.974 132 K CB 0.555 32.980 32.500 -0.125 0.000 0.997 132 K HN 0.544 nan 8.250 nan 0.000 0.547 133 H N 0.095 119.383 119.070 0.364 0.000 2.538 133 H HA 0.302 4.858 4.556 0.000 0.000 0.353 133 H C -0.907 174.800 175.328 0.632 0.000 1.109 133 H CA -0.945 55.430 56.048 0.545 0.000 1.192 133 H CB 2.149 32.278 29.762 0.612 0.000 1.555 133 H HN -0.264 nan 8.280 nan 0.000 0.518 134 V N 4.089 124.323 119.914 0.534 0.000 2.427 134 V HA 0.006 4.126 4.120 0.000 0.000 0.268 134 V C 0.500 176.777 176.094 0.305 0.000 1.046 134 V CA -0.424 62.067 62.300 0.318 0.000 0.970 134 V CB 0.821 32.695 31.823 0.085 0.000 1.001 134 V HN 0.419 nan 8.190 nan 0.000 0.476 135 V N 7.476 127.484 119.914 0.156 0.000 2.455 135 V HA 0.210 4.330 4.120 0.000 0.000 0.273 135 V C 0.478 176.660 176.094 0.146 0.000 1.045 135 V CA 0.159 62.449 62.300 -0.016 0.000 0.976 135 V CB 0.430 32.135 31.823 -0.196 0.000 0.993 135 V HN 0.924 nan 8.190 nan 0.000 0.475 136 F N 2.251 122.128 119.950 -0.122 0.000 2.825 136 F HA 0.826 5.353 4.527 0.000 0.000 0.322 136 F C 0.458 175.938 175.800 -0.534 0.000 1.127 136 F CA -0.105 57.814 58.000 -0.134 0.000 1.164 136 F CB 0.261 39.193 39.000 -0.114 0.000 1.101 136 F HN 0.566 nan 8.300 nan 0.000 0.529 137 G N 1.123 109.213 108.800 -1.182 0.000 2.430 137 G HA2 0.594 4.554 3.960 0.000 0.000 0.300 137 G HA3 0.594 4.554 3.960 0.000 0.000 0.300 137 G C -1.955 172.362 174.900 -0.972 0.000 1.330 137 G CA -0.925 43.295 45.100 -1.467 0.000 0.813 137 G HN 0.504 nan 8.290 nan 0.000 0.487 138 R N -1.429 118.666 120.500 -0.675 0.000 2.680 138 R HA 0.696 5.036 4.340 0.000 0.000 0.269 138 R C -1.412 174.736 176.300 -0.253 0.000 1.026 138 R CA -0.891 55.005 56.100 -0.341 0.000 0.889 138 R CB 1.546 31.770 30.300 -0.125 0.000 1.241 138 R HN 0.469 nan 8.270 nan 0.000 0.463 139 V N 2.534 122.344 119.914 -0.172 0.000 2.572 139 V HA 0.049 4.169 4.120 0.000 0.000 0.291 139 V C 1.167 177.218 176.094 -0.073 0.000 1.039 139 V CA 0.313 62.545 62.300 -0.114 0.000 1.055 139 V CB 1.356 33.135 31.823 -0.073 0.000 0.969 139 V HN 0.739 nan 8.190 nan 0.000 0.482 140 V N 1.180 121.060 119.914 -0.057 0.000 3.604 140 V HA 0.479 4.599 4.120 0.000 0.000 0.277 140 V C 0.412 176.496 176.094 -0.016 0.000 1.399 140 V CA 0.234 62.516 62.300 -0.029 0.000 1.034 140 V CB -0.107 31.703 31.823 -0.022 0.000 0.824 140 V HN 0.830 nan 8.190 nan 0.000 0.439 141 E N 0.101 120.293 120.200 -0.014 0.000 2.383 141 E HA 0.628 4.978 4.350 0.000 0.000 0.275 141 E C 0.375 176.979 176.600 0.006 0.000 0.918 141 E CA -0.563 55.835 56.400 -0.002 0.000 0.764 141 E CB 1.844 31.545 29.700 0.001 0.000 1.252 141 E HN 0.389 nan 8.360 nan 0.000 0.449 142 G N 1.126 109.932 108.800 0.011 0.000 2.132 142 G HA2 -0.269 3.691 3.960 0.000 0.000 0.234 142 G HA3 -0.269 3.691 3.960 0.000 0.000 0.234 142 G C 0.556 175.465 174.900 0.015 0.000 0.989 142 G CA 0.339 45.452 45.100 0.022 0.000 0.676 142 G HN 0.456 nan 8.290 nan 0.000 0.522 143 L N 1.514 122.739 121.223 0.003 0.000 2.187 143 L HA 0.013 4.353 4.340 0.000 0.000 0.213 143 L C 2.597 179.466 176.870 -0.003 0.000 1.100 143 L CA 2.906 57.744 54.840 -0.004 0.000 0.765 143 L CB -0.263 41.792 42.059 -0.007 0.000 0.904 143 L HN 0.536 nan 8.230 nan 0.000 0.437 144 D N -1.621 118.781 120.400 0.003 0.000 2.219 144 D HA -0.154 4.486 4.640 0.000 0.000 0.205 144 D C 1.929 178.230 176.300 0.002 0.000 0.970 144 D CA 1.359 55.360 54.000 0.002 0.000 0.851 144 D CB -0.598 40.206 40.800 0.006 0.000 0.943 144 D HN 0.321 nan 8.370 nan 0.000 0.488 145 V N 0.913 120.834 119.914 0.011 0.000 2.453 145 V HA -0.177 3.944 4.120 0.000 0.000 0.247 145 V C 2.914 178.998 176.094 -0.016 0.000 1.048 145 V CA 0.823 63.132 62.300 0.016 0.000 1.049 145 V CB -0.251 31.602 31.823 0.051 0.000 0.672 145 V HN 0.087 nan 8.190 nan 0.000 0.457 146 V N -0.082 119.816 119.914 -0.027 0.000 2.332 146 V HA -0.233 3.887 4.120 0.000 0.000 0.248 146 V C 2.652 178.699 176.094 -0.078 0.000 1.055 146 V CA 1.727 63.981 62.300 -0.077 0.000 1.038 146 V CB -0.694 31.096 31.823 -0.055 0.000 0.651 146 V HN 0.460 nan 8.190 nan 0.000 0.450 147 K N 0.500 120.875 120.400 -0.041 0.000 2.057 147 K HA -0.085 4.235 4.320 0.000 0.000 0.207 147 K C 2.291 178.871 176.600 -0.033 0.000 1.049 147 K CA 1.633 57.901 56.287 -0.030 0.000 0.931 147 K CB -0.948 31.544 32.500 -0.013 0.000 0.714 147 K HN 0.488 nan 8.250 nan 0.000 0.440 148 A N 1.061 123.864 122.820 -0.028 0.000 1.902 148 A HA -0.124 4.196 4.320 0.000 0.000 0.217 148 A C 2.542 180.103 177.584 -0.038 0.000 1.181 148 A CA 1.708 53.732 52.037 -0.022 0.000 0.623 148 A CB -0.689 18.307 19.000 -0.007 0.000 0.818 148 A HN 0.063 nan 8.150 nan 0.000 0.443 149 V N 0.075 119.945 119.914 -0.074 0.000 2.343 149 V HA -0.265 3.855 4.120 0.000 0.000 0.247 149 V C 2.513 178.542 176.094 -0.108 0.000 1.051 149 V CA 2.246 64.476 62.300 -0.115 0.000 1.036 149 V CB -0.732 30.932 31.823 -0.266 0.000 0.654 149 V HN 0.788 nan 8.190 nan 0.000 0.451 150 E N 0.815 120.951 120.200 -0.106 0.000 2.160 150 E HA -0.252 4.098 4.350 0.000 0.000 0.195 150 E C 2.231 178.809 176.600 -0.037 0.000 0.991 150 E CA 1.539 57.895 56.400 -0.073 0.000 0.810 150 E CB -0.151 29.519 29.700 -0.051 0.000 0.742 150 E HN 0.731 nan 8.360 nan 0.000 0.466 151 S N -0.063 115.619 115.700 -0.029 0.000 2.507 151 S HA -0.058 4.412 4.470 0.000 0.000 0.235 151 S C 1.333 175.927 174.600 -0.010 0.000 0.988 151 S CA 0.741 58.933 58.200 -0.013 0.000 0.944 151 S CB -0.095 63.099 63.200 -0.009 0.000 0.762 151 S HN 0.259 nan 8.310 nan 0.000 0.526 152 N N 1.360 120.050 118.700 -0.016 0.000 2.230 152 N HA 0.200 4.940 4.740 0.000 0.000 0.202 152 N C 0.704 176.210 175.510 -0.008 0.000 1.119 152 N CA 0.347 53.392 53.050 -0.008 0.000 0.851 152 N CB 0.679 39.163 38.487 -0.004 0.000 0.990 152 N HN 0.545 nan 8.380 nan 0.000 0.497 153 G N 0.405 109.196 108.800 -0.015 0.000 2.580 153 G HA2 0.416 4.377 3.960 0.000 0.000 0.278 153 G HA3 0.416 4.377 3.960 0.000 0.000 0.278 153 G C -0.108 174.792 174.900 0.000 0.000 1.212 153 G CA -0.145 44.948 45.100 -0.013 0.000 0.939 153 G HN 0.155 nan 8.290 nan 0.000 0.513 154 S N -1.294 114.409 115.700 0.005 0.000 2.627 154 S HA 0.326 4.796 4.470 0.000 0.000 0.283 154 S C 0.690 175.302 174.600 0.020 0.000 1.127 154 S CA -0.710 57.497 58.200 0.011 0.000 0.863 154 S CB 2.059 65.265 63.200 0.010 0.000 1.121 154 S HN 0.568 nan 8.310 nan 0.000 0.479 155 Q N 1.046 120.858 119.800 0.020 0.000 2.152 155 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 155 Q C 2.127 178.144 176.000 0.028 0.000 0.985 155 Q CA 1.889 57.708 55.803 0.026 0.000 0.863 155 Q CB -0.378 28.367 28.738 0.012 0.000 0.904 155 Q HN 0.930 nan 8.270 nan 0.000 0.422 156 S N -1.228 114.484 115.700 0.019 0.000 2.507 156 S HA 0.007 4.477 4.470 0.000 0.000 0.235 156 S C 1.581 176.194 174.600 0.021 0.000 0.988 156 S CA 0.790 59.001 58.200 0.018 0.000 0.944 156 S CB 0.022 63.230 63.200 0.014 0.000 0.762 156 S HN 0.590 nan 8.310 nan 0.000 0.526 157 G N 0.716 109.527 108.800 0.019 0.000 2.253 157 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 157 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 157 G C -0.033 174.868 174.900 0.002 0.000 0.998 157 G CA 0.244 45.346 45.100 0.004 0.000 0.621 157 G HN 0.538 nan 8.290 nan 0.000 0.524 158 K N 1.855 122.263 120.400 0.013 0.000 2.322 158 K HA 0.480 4.800 4.320 0.000 0.000 0.283 158 K C -2.417 174.191 176.600 0.014 0.000 1.042 158 K CA -2.222 54.077 56.287 0.019 0.000 0.958 158 K CB 0.813 33.326 32.500 0.022 0.000 0.984 158 K HN 0.191 nan 8.250 nan 0.000 0.473 159 P HA 0.077 nan 4.420 nan 0.000 0.271 159 P C 0.898 178.208 177.300 0.017 0.000 1.218 159 P CA -0.368 62.742 63.100 0.016 0.000 0.780 159 P CB 0.676 32.394 31.700 0.029 0.000 0.901 160 V N 1.604 121.526 119.914 0.013 0.000 2.453 160 V HA -0.123 3.997 4.120 0.000 0.000 0.247 160 V C 1.010 177.114 176.094 0.016 0.000 1.048 160 V CA 1.829 64.137 62.300 0.013 0.000 1.049 160 V CB -0.904 30.925 31.823 0.010 0.000 0.672 160 V HN 0.699 nan 8.190 nan 0.000 0.457 161 K N -1.542 118.870 120.400 0.020 0.000 2.522 161 K HA 0.419 4.739 4.320 0.000 0.000 0.275 161 K C -1.720 174.900 176.600 0.033 0.000 1.006 161 K CA -1.021 55.280 56.287 0.024 0.000 0.890 161 K CB 1.077 33.590 32.500 0.021 0.000 1.475 161 K HN -0.244 nan 8.250 nan 0.000 0.441 162 D N 1.136 121.557 120.400 0.035 0.000 2.401 162 D HA 0.099 4.740 4.640 0.000 0.000 0.254 162 D C -0.675 175.661 176.300 0.060 0.000 1.192 162 D CA -0.001 54.026 54.000 0.045 0.000 0.885 162 D CB 0.307 41.127 40.800 0.035 0.000 1.147 162 D HN 0.413 nan 8.370 nan 0.000 0.478 163 C N 4.968 124.323 119.300 0.092 0.000 2.225 163 C HA 0.390 4.850 4.460 0.000 0.000 0.323 163 C C 0.575 175.672 174.990 0.178 0.000 1.164 163 C CA -0.825 58.279 59.018 0.144 0.000 1.565 163 C CB -0.816 27.024 27.740 0.167 0.000 2.124 163 C HN 0.443 nan 8.230 nan 0.000 0.461 164 M N 2.954 122.620 119.600 0.110 0.000 2.404 164 M HA 0.492 4.972 4.480 0.000 0.000 0.338 164 M C -0.336 175.978 176.300 0.023 0.000 1.150 164 M CA -0.407 54.913 55.300 0.033 0.000 1.016 164 M CB 1.506 34.116 32.600 0.016 0.000 1.672 164 M HN 0.537 nan 8.290 nan 0.000 0.448 165 I N 2.961 123.461 120.570 -0.117 0.000 2.278 165 I HA 0.087 4.257 4.170 0.000 0.000 0.300 165 I C 1.160 177.227 176.117 -0.083 0.000 1.174 165 I CA -0.137 61.065 61.300 -0.164 0.000 1.347 165 I CB 0.475 38.180 38.000 -0.492 0.000 1.473 165 I HN 0.818 nan 8.210 nan 0.000 0.595 166 A N 3.985 126.808 122.820 0.006 0.000 1.968 166 A HA -0.063 4.257 4.320 0.000 0.000 0.217 166 A C 0.796 178.393 177.584 0.022 0.000 1.169 166 A CA 1.248 53.295 52.037 0.016 0.000 0.638 166 A CB -0.043 18.987 19.000 0.050 0.000 0.812 166 A HN 0.615 nan 8.150 nan 0.000 0.446 167 D N -2.839 117.601 120.400 0.067 0.000 2.602 167 D HA 0.553 5.193 4.640 0.000 0.000 0.236 167 D C -1.097 175.246 176.300 0.072 0.000 1.209 167 D CA 0.195 54.248 54.000 0.088 0.000 0.831 167 D CB 2.035 42.951 40.800 0.195 0.000 1.478 167 D HN 0.497 nan 8.370 nan 0.000 0.438 168 C N -0.052 119.201 119.300 -0.078 0.000 3.306 168 C HA 1.098 5.558 4.460 0.000 0.000 0.335 168 C C 0.086 174.655 174.990 -0.702 0.000 1.382 168 C CA -0.001 58.758 59.018 -0.430 0.000 1.254 168 C CB 1.158 28.884 27.740 -0.024 0.000 1.555 168 C HN 0.858 nan 8.230 nan 0.000 0.463 169 G N 0.073 108.200 108.800 -1.122 0.000 2.323 169 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 169 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 169 G C -2.354 172.377 174.900 -0.282 0.000 1.278 169 G CA -0.131 44.685 45.100 -0.473 0.000 0.860 169 G HN 1.181 nan 8.290 nan 0.000 0.504 170 Q N -0.269 119.574 119.800 0.071 0.000 2.337 170 Q HA 0.710 5.050 4.340 0.000 0.000 0.266 170 Q C -0.900 175.247 176.000 0.244 0.000 1.023 170 Q CA -0.743 55.143 55.803 0.138 0.000 0.829 170 Q CB 1.678 30.453 28.738 0.062 0.000 1.306 170 Q HN 0.517 nan 8.270 nan 0.000 0.449 171 L N 2.839 124.194 121.223 0.220 0.000 2.357 171 L HA 0.487 4.827 4.340 0.000 0.000 0.273 171 L C 0.150 177.070 176.870 0.083 0.000 1.080 171 L CA -0.871 54.058 54.840 0.148 0.000 0.803 171 L CB 0.997 43.122 42.059 0.110 0.000 1.174 171 L HN 0.533 nan 8.230 nan 0.000 0.443 172 K N 0.000 120.432 120.400 0.054 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.309 56.287 0.037 0.000 0.838 172 K CB 0.000 32.517 32.500 0.029 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543