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 2igw_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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 S N 1.349 117.068 115.700 0.031 0.000 2.416 2 S HA 0.548 5.018 4.470 0.000 0.000 0.287 2 S C -0.515 174.114 174.600 0.048 0.000 1.139 2 S CA -0.502 57.719 58.200 0.035 0.000 1.058 2 S CB -0.039 63.177 63.200 0.027 0.000 0.967 2 S HN 0.377 nan 8.310 nan 0.000 0.495 3 R N 3.184 123.718 120.500 0.057 0.000 2.340 3 R HA 0.286 4.626 4.340 0.000 0.000 0.300 3 R C 0.142 176.476 176.300 0.057 0.000 1.069 3 R CA -0.268 55.876 56.100 0.073 0.000 0.984 3 R CB 0.923 31.283 30.300 0.100 0.000 1.003 3 R HN 0.496 nan 8.270 nan 0.000 0.459 4 S N 2.453 118.189 115.700 0.059 0.000 2.580 4 S HA 0.181 4.651 4.470 0.000 0.000 0.274 4 S C -0.036 174.590 174.600 0.045 0.000 1.329 4 S CA -0.332 57.901 58.200 0.055 0.000 1.036 4 S CB 0.823 64.064 63.200 0.069 0.000 0.919 4 S HN 0.347 nan 8.310 nan 0.000 0.515 5 K N 2.209 122.640 120.400 0.051 0.000 2.413 5 K HA 0.551 4.871 4.320 0.000 0.000 0.257 5 K C -0.801 175.854 176.600 0.091 0.000 0.946 5 K CA -0.553 55.765 56.287 0.052 0.000 0.823 5 K CB 1.679 34.207 32.500 0.046 0.000 1.109 5 K HN 0.523 nan 8.250 nan 0.000 0.427 6 V N 0.014 119.976 119.914 0.080 0.000 3.074 6 V HA 0.797 4.917 4.120 0.000 0.000 0.314 6 V C -0.860 175.286 176.094 0.087 0.000 1.117 6 V CA -1.063 61.291 62.300 0.090 0.000 1.014 6 V CB 1.491 33.344 31.823 0.049 0.000 1.057 6 V HN 0.677 nan 8.190 nan 0.000 0.438 7 F N -0.170 119.729 119.950 -0.085 0.000 2.626 7 F HA 0.939 5.466 4.527 0.000 0.000 0.311 7 F C -1.922 173.874 175.800 -0.006 0.000 1.088 7 F CA -1.593 56.346 58.000 -0.103 0.000 0.949 7 F CB 1.728 40.728 39.000 0.001 0.000 1.322 7 F HN 0.413 nan 8.300 nan 0.000 0.461 8 F N 1.243 121.288 119.950 0.158 0.000 2.507 8 F HA 0.432 4.959 4.527 0.000 0.000 0.325 8 F C -0.552 175.409 175.800 0.268 0.000 1.116 8 F CA -1.499 56.569 58.000 0.114 0.000 0.930 8 F CB 1.458 40.535 39.000 0.128 0.000 1.146 8 F HN 0.406 nan 8.300 nan 0.000 0.447 9 D N 3.942 124.611 120.400 0.448 0.000 2.274 9 D HA 0.342 4.982 4.640 0.000 0.000 0.239 9 D C -0.119 176.315 176.300 0.224 0.000 1.104 9 D CA -0.022 54.163 54.000 0.308 0.000 0.840 9 D CB 1.809 42.774 40.800 0.275 0.000 1.100 9 D HN 0.093 nan 8.370 nan 0.000 0.477 10 I N 1.912 122.600 120.570 0.196 0.000 2.460 10 I HA 0.250 4.420 4.170 0.000 0.000 0.298 10 I C 0.901 177.085 176.117 0.112 0.000 0.989 10 I CA -0.630 60.770 61.300 0.166 0.000 1.173 10 I CB 1.408 39.515 38.000 0.178 0.000 1.338 10 I HN 0.258 nan 8.210 nan 0.000 0.456 11 T N 4.286 118.897 114.554 0.095 0.000 2.887 11 T HA 0.824 5.174 4.350 0.000 0.000 0.288 11 T C -0.454 174.286 174.700 0.066 0.000 1.021 11 T CA -0.683 61.458 62.100 0.069 0.000 1.000 11 T CB 2.002 70.902 68.868 0.054 0.000 1.034 11 T HN 0.317 nan 8.240 nan 0.000 0.467 12 I N 1.675 122.274 120.570 0.048 0.000 2.439 12 I HA 0.516 4.686 4.170 0.000 0.000 0.285 12 I C 1.075 177.211 176.117 0.032 0.000 1.021 12 I CA -0.776 60.548 61.300 0.041 0.000 1.091 12 I CB 1.539 39.556 38.000 0.029 0.000 1.242 12 I HN 1.136 nan 8.210 nan 0.000 0.439 13 G N 4.274 113.094 108.800 0.032 0.000 2.321 13 G HA2 -0.165 3.795 3.960 0.000 0.000 0.287 13 G HA3 -0.165 3.795 3.960 0.000 0.000 0.287 13 G C 1.030 175.945 174.900 0.025 0.000 1.018 13 G CA 0.753 45.869 45.100 0.026 0.000 0.855 13 G HN 1.499 nan 8.290 nan 0.000 0.507 14 G N -1.430 107.387 108.800 0.029 0.000 2.225 14 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 14 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 14 G C 0.486 175.402 174.900 0.027 0.000 0.988 14 G CA 1.241 46.357 45.100 0.026 0.000 0.625 14 G HN 1.095 nan 8.290 nan 0.000 0.527 15 K N 1.256 121.673 120.400 0.028 0.000 2.172 15 K HA 0.682 5.002 4.320 0.000 0.000 0.276 15 K C 0.707 177.327 176.600 0.034 0.000 1.013 15 K CA 0.094 56.397 56.287 0.028 0.000 0.913 15 K CB 1.106 33.620 32.500 0.023 0.000 1.055 15 K HN 0.593 nan 8.250 nan 0.000 0.461 16 A N 2.768 125.609 122.820 0.035 0.000 2.545 16 A HA 0.074 4.394 4.320 0.000 0.000 0.253 16 A C 0.338 177.947 177.584 0.041 0.000 1.074 16 A CA 0.346 52.408 52.037 0.042 0.000 0.760 16 A CB -0.014 19.009 19.000 0.038 0.000 1.005 16 A HN 0.743 nan 8.150 nan 0.000 0.506 17 S N 1.158 116.888 115.700 0.051 0.000 2.666 17 S HA 0.527 4.997 4.470 0.000 0.000 0.239 17 S C 0.675 175.306 174.600 0.051 0.000 1.031 17 S CA 0.331 58.557 58.200 0.044 0.000 1.015 17 S CB 0.080 63.304 63.200 0.041 0.000 0.981 17 S HN 2.212 nan 8.310 nan 0.000 0.547 18 G N 1.914 110.753 108.800 0.064 0.000 2.462 18 G HA2 -0.000 3.960 3.960 0.000 0.000 0.685 18 G HA3 -0.000 3.960 3.960 0.000 0.000 0.685 18 G C -1.124 173.838 174.900 0.104 0.000 1.295 18 G CA -1.117 44.023 45.100 0.067 0.000 0.941 18 G HN 0.360 nan 8.290 nan 0.000 0.554 19 R N -0.371 120.188 120.500 0.097 0.000 2.437 19 R HA 0.699 5.039 4.340 0.000 0.000 0.310 19 R C -0.260 176.114 176.300 0.123 0.000 0.955 19 R CA -0.933 55.251 56.100 0.140 0.000 0.851 19 R CB 0.742 31.100 30.300 0.096 0.000 1.161 19 R HN 0.514 nan 8.270 nan 0.000 0.446 20 I N 4.717 125.391 120.570 0.173 0.000 2.331 20 I HA 0.272 4.442 4.170 0.000 0.000 0.292 20 I C -0.458 175.697 176.117 0.063 0.000 0.998 20 I CA -0.937 60.426 61.300 0.105 0.000 1.267 20 I CB 1.859 39.938 38.000 0.131 0.000 1.386 20 I HN 0.279 nan 8.210 nan 0.000 0.476 21 V N 7.356 127.280 119.914 0.018 0.000 2.459 21 V HA 0.484 4.604 4.120 0.000 0.000 0.295 21 V C -0.052 176.004 176.094 -0.063 0.000 1.029 21 V CA -0.491 61.813 62.300 0.006 0.000 0.874 21 V CB 1.730 33.563 31.823 0.017 0.000 0.985 21 V HN 0.660 nan 8.190 nan 0.000 0.438 22 M N 3.746 123.286 119.600 -0.100 0.000 2.393 22 M HA 0.489 4.969 4.480 0.000 0.000 0.316 22 M C -0.381 175.845 176.300 -0.124 0.000 1.087 22 M CA -0.267 54.935 55.300 -0.163 0.000 0.937 22 M CB 2.245 34.685 32.600 -0.267 0.000 1.668 22 M HN 0.711 nan 8.290 nan 0.000 0.438 23 E N 3.821 123.928 120.200 -0.155 0.000 2.197 23 E HA 0.567 4.917 4.350 0.000 0.000 0.281 23 E C -1.685 174.756 176.600 -0.265 0.000 0.995 23 E CA -0.487 55.838 56.400 -0.124 0.000 0.808 23 E CB 1.020 30.691 29.700 -0.049 0.000 1.093 23 E HN 0.636 nan 8.360 nan 0.000 0.394 24 L N 3.587 124.714 121.223 -0.161 0.000 2.344 24 L HA 0.309 4.650 4.340 0.000 0.000 0.272 24 L C -0.611 176.236 176.870 -0.039 0.000 1.035 24 L CA -1.178 53.537 54.840 -0.208 0.000 0.807 24 L CB 0.856 42.914 42.059 -0.002 0.000 1.237 24 L HN 0.639 nan 8.230 nan 0.000 0.442 25 Y N 0.351 120.672 120.300 0.035 0.000 2.832 25 Y HA 0.117 4.667 4.550 0.000 0.000 0.372 25 Y C 0.788 176.717 175.900 0.049 0.000 1.238 25 Y CA -1.303 56.814 58.100 0.028 0.000 1.713 25 Y CB -1.043 37.425 38.460 0.014 0.000 1.809 25 Y HN 0.547 nan 8.280 nan 0.000 0.472 26 D N -0.078 120.430 120.400 0.180 0.000 2.190 26 D HA -0.225 4.415 4.640 0.000 0.000 0.200 26 D C 1.662 178.020 176.300 0.098 0.000 0.992 26 D CA 1.827 55.899 54.000 0.121 0.000 0.854 26 D CB -0.038 40.815 40.800 0.088 0.000 0.936 26 D HN 0.507 nan 8.370 nan 0.000 0.462 27 D N 0.349 120.806 120.400 0.095 0.000 2.264 27 D HA -0.095 4.546 4.640 0.000 0.000 0.208 27 D C 1.748 178.076 176.300 0.047 0.000 0.966 27 D CA 0.543 54.576 54.000 0.056 0.000 0.864 27 D CB -0.136 40.686 40.800 0.037 0.000 0.933 27 D HN 0.221 nan 8.370 nan 0.000 0.499 28 V N 0.204 120.163 119.914 0.075 0.000 3.048 28 V HA 0.015 4.135 4.120 0.000 0.000 0.241 28 V C 1.177 177.316 176.094 0.073 0.000 1.129 28 V CA 0.748 63.081 62.300 0.055 0.000 1.128 28 V CB 1.059 32.905 31.823 0.038 0.000 0.849 28 V HN 0.240 nan 8.190 nan 0.000 0.475 29 V N -2.006 117.977 119.914 0.114 0.000 2.464 29 V HA 0.403 4.523 4.120 0.000 0.000 0.255 29 V C -1.844 174.307 176.094 0.096 0.000 0.946 29 V CA -1.252 61.109 62.300 0.101 0.000 0.988 29 V CB 0.578 32.482 31.823 0.136 0.000 1.210 29 V HN 0.179 nan 8.190 nan 0.000 0.523 30 P HA -0.180 nan 4.420 nan 0.000 0.216 30 P C 1.514 178.846 177.300 0.053 0.000 1.150 30 P CA 1.571 64.706 63.100 0.059 0.000 0.837 30 P CB 0.569 32.290 31.700 0.035 0.000 0.786 31 K N -0.618 119.803 120.400 0.036 0.000 2.062 31 K HA -0.064 4.256 4.320 0.000 0.000 0.205 31 K C 1.971 178.614 176.600 0.072 0.000 1.051 31 K CA 1.671 57.967 56.287 0.015 0.000 0.941 31 K CB -0.430 32.014 32.500 -0.093 0.000 0.719 31 K HN -0.011 nan 8.250 nan 0.000 0.440 32 T N 0.769 115.392 114.554 0.116 0.000 2.737 32 T HA -0.089 4.261 4.350 0.000 0.000 0.265 32 T C 1.890 176.553 174.700 -0.061 0.000 1.038 32 T CA 1.280 63.440 62.100 0.101 0.000 1.144 32 T CB -0.300 68.597 68.868 0.049 0.000 0.866 32 T HN 0.386 nan 8.240 nan 0.000 0.434 33 A N 1.437 124.277 122.820 0.034 0.000 1.902 33 A HA 0.108 4.428 4.320 0.000 0.000 0.217 33 A C 2.625 180.273 177.584 0.107 0.000 1.181 33 A CA 1.853 53.955 52.037 0.108 0.000 0.623 33 A CB -1.349 17.738 19.000 0.145 0.000 0.818 33 A HN 0.514 nan 8.150 nan 0.000 0.443 34 G N -0.058 108.784 108.800 0.069 0.000 2.408 34 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 34 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 34 G C 1.455 176.339 174.900 -0.028 0.000 1.150 34 G CA 1.286 46.410 45.100 0.039 0.000 0.776 34 G HN 0.632 nan 8.290 nan 0.000 0.542 35 N N 0.152 118.810 118.700 -0.070 0.000 2.043 35 N HA -0.158 4.582 4.740 0.000 0.000 0.193 35 N C 1.838 177.315 175.510 -0.055 0.000 1.037 35 N CA 1.476 54.399 53.050 -0.212 0.000 0.851 35 N CB -0.470 37.873 38.487 -0.240 0.000 1.027 35 N HN 0.265 nan 8.380 nan 0.000 0.422 36 F N 1.316 121.222 119.950 -0.073 0.000 2.134 36 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 36 F C 2.607 178.453 175.800 0.077 0.000 1.097 36 F CA 1.251 59.300 58.000 0.082 0.000 1.264 36 F CB -0.333 38.764 39.000 0.162 0.000 1.001 36 F HN 0.022 nan 8.300 nan 0.000 0.479 37 R N 0.479 121.104 120.500 0.209 0.000 2.094 37 R HA -0.225 4.115 4.340 0.000 0.000 0.239 37 R C 2.302 178.561 176.300 -0.069 0.000 1.137 37 R CA 1.681 57.828 56.100 0.079 0.000 0.943 37 R CB -0.824 29.524 30.300 0.080 0.000 0.850 37 R HN 0.365 nan 8.270 nan 0.000 0.433 38 A N 0.828 123.574 122.820 -0.123 0.000 1.972 38 A HA -0.094 4.226 4.320 0.000 0.000 0.219 38 A C 2.197 179.598 177.584 -0.304 0.000 1.169 38 A CA 1.085 53.001 52.037 -0.201 0.000 0.635 38 A CB -0.367 18.501 19.000 -0.220 0.000 0.810 38 A HN 0.371 nan 8.150 nan 0.000 0.446 39 L N -1.161 119.824 121.223 -0.396 0.000 2.291 39 L HA -0.157 4.183 4.340 0.000 0.000 0.214 39 L C 2.391 178.946 176.870 -0.524 0.000 1.120 39 L CA 0.576 55.009 54.840 -0.678 0.000 0.799 39 L CB -0.459 40.933 42.059 -1.113 0.000 0.925 39 L HN 0.472 nan 8.230 nan 0.000 0.446 40 C N -0.706 118.439 119.300 -0.258 0.000 2.486 40 C HA -0.104 4.356 4.460 0.000 0.000 0.279 40 C C 3.020 177.991 174.990 -0.033 0.000 1.302 40 C CA 1.310 60.315 59.018 -0.022 0.000 1.720 40 C CB -0.867 26.840 27.740 -0.054 0.000 2.030 40 C HN 0.640 nan 8.230 nan 0.000 0.490 41 T N -2.041 112.425 114.554 -0.147 0.000 3.023 41 T HA 0.218 4.568 4.350 0.000 0.000 0.266 41 T C 1.680 176.107 174.700 -0.456 0.000 1.093 41 T CA 1.551 63.540 62.100 -0.185 0.000 1.129 41 T CB -0.408 68.373 68.868 -0.146 0.000 0.899 41 T HN 0.951 nan 8.240 nan 0.000 0.491 42 G N 2.261 110.672 108.800 -0.649 0.000 2.168 42 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 42 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 42 G C 0.683 175.287 174.900 -0.493 0.000 0.977 42 G CA 0.680 45.225 45.100 -0.925 0.000 0.659 42 G HN 0.813 nan 8.290 nan 0.000 0.533 43 E N -0.230 119.768 120.200 -0.336 0.000 2.333 43 E HA -0.090 4.260 4.350 0.000 0.000 0.198 43 E C 1.484 177.965 176.600 -0.197 0.000 1.007 43 E CA 1.197 57.461 56.400 -0.227 0.000 0.845 43 E CB -0.314 29.287 29.700 -0.166 0.000 0.766 43 E HN 0.572 nan 8.360 nan 0.000 0.507 44 N N 0.481 119.049 118.700 -0.219 0.000 2.268 44 N HA 0.148 4.888 4.740 0.000 0.000 0.204 44 N C 0.623 176.036 175.510 -0.162 0.000 1.124 44 N CA 0.312 53.258 53.050 -0.174 0.000 0.838 44 N CB 1.028 39.407 38.487 -0.180 0.000 0.994 44 N HN 0.384 nan 8.380 nan 0.000 0.489 45 G N 1.282 109.970 108.800 -0.188 0.000 2.583 45 G HA2 -0.315 3.645 3.960 0.000 0.000 0.292 45 G HA3 -0.315 3.645 3.960 0.000 0.000 0.292 45 G C -0.200 174.616 174.900 -0.138 0.000 1.203 45 G CA -0.351 44.656 45.100 -0.155 0.000 0.987 45 G HN 0.113 nan 8.290 nan 0.000 0.554 46 I N 3.263 123.777 120.570 -0.093 0.000 2.441 46 I HA 0.476 4.646 4.170 0.000 0.000 0.287 46 I C 1.556 177.644 176.117 -0.049 0.000 1.049 46 I CA 0.711 61.972 61.300 -0.066 0.000 1.381 46 I CB 0.009 37.983 38.000 -0.043 0.000 1.409 46 I HN 0.848 nan 8.210 nan 0.000 0.523 47 G N 5.183 113.968 108.800 -0.026 0.000 2.557 47 G HA2 0.284 4.244 3.960 0.000 0.000 0.292 47 G HA3 0.284 4.244 3.960 0.000 0.000 0.292 47 G C 0.735 175.645 174.900 0.016 0.000 1.237 47 G CA -0.482 44.621 45.100 0.005 0.000 0.978 47 G HN 0.641 nan 8.290 nan 0.000 0.498 48 K N -0.340 120.075 120.400 0.024 0.000 2.280 48 K HA -0.129 4.191 4.320 0.000 0.000 0.202 48 K C 2.715 179.330 176.600 0.026 0.000 1.047 48 K CA 1.537 57.837 56.287 0.022 0.000 0.942 48 K CB -0.039 32.476 32.500 0.025 0.000 0.739 48 K HN 0.470 nan 8.250 nan 0.000 0.457 49 S N -0.256 115.469 115.700 0.041 0.000 2.474 49 S HA -0.028 4.442 4.470 0.000 0.000 0.235 49 S C 1.653 176.274 174.600 0.036 0.000 0.997 49 S CA 0.782 59.008 58.200 0.044 0.000 0.949 49 S CB -0.245 63.000 63.200 0.076 0.000 0.766 49 S HN 0.475 nan 8.310 nan 0.000 0.517 50 G N 0.747 109.564 108.800 0.028 0.000 2.179 50 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 50 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 50 G C -0.008 174.903 174.900 0.019 0.000 0.977 50 G CA 0.400 45.510 45.100 0.017 0.000 0.641 50 G HN 0.549 nan 8.290 nan 0.000 0.533 51 K N 0.550 120.974 120.400 0.041 0.000 2.156 51 K HA 0.542 4.862 4.320 0.000 0.000 0.250 51 K C -2.755 173.842 176.600 -0.005 0.000 0.955 51 K CA -2.231 54.082 56.287 0.044 0.000 0.855 51 K CB 1.447 34.019 32.500 0.120 0.000 1.101 51 K HN -0.032 nan 8.250 nan 0.000 0.434 52 P HA 0.085 nan 4.420 nan 0.000 0.265 52 P C -0.288 176.781 177.300 -0.385 0.000 1.193 52 P CA -0.001 62.998 63.100 -0.168 0.000 0.765 52 P CB 0.310 31.932 31.700 -0.129 0.000 0.823 53 L N 4.260 125.256 121.223 -0.378 0.000 2.391 53 L HA 0.207 4.547 4.340 0.000 0.000 0.249 53 L C 0.583 177.039 176.870 -0.690 0.000 1.308 53 L CA 0.439 54.938 54.840 -0.569 0.000 1.209 53 L CB -1.117 40.770 42.059 -0.286 0.000 1.401 53 L HN 0.509 nan 8.230 nan 0.000 0.416 54 H N -0.076 118.302 119.070 -1.152 0.000 3.087 54 H HA 0.143 4.699 4.556 0.000 0.000 0.348 54 H C -0.041 174.861 175.328 -0.710 0.000 1.092 54 H CA -0.776 54.803 56.048 -0.782 0.000 1.285 54 H CB 1.364 30.854 29.762 -0.452 0.000 1.875 54 H HN 0.179 nan 8.280 nan 0.000 0.512 55 F N 2.014 121.788 119.950 -0.293 0.000 2.502 55 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 55 F C 1.483 177.041 175.800 -0.405 0.000 1.111 55 F CA 0.456 58.302 58.000 -0.258 0.000 1.445 55 F CB -0.120 38.737 39.000 -0.238 0.000 1.081 55 F HN 0.277 nan 8.300 nan 0.000 0.558 56 K N 0.310 120.370 120.400 -0.567 0.000 2.447 56 K HA 0.272 4.592 4.320 0.000 0.000 0.281 56 K C 1.196 177.625 176.600 -0.284 0.000 1.031 56 K CA 0.958 56.940 56.287 -0.509 0.000 1.019 56 K CB -0.094 31.921 32.500 -0.809 0.000 0.918 56 K HN 0.400 nan 8.250 nan 0.000 0.476 57 G N 2.363 111.062 108.800 -0.169 0.000 2.176 57 G HA2 -0.302 3.659 3.960 0.000 0.000 0.253 57 G HA3 -0.302 3.659 3.960 0.000 0.000 0.253 57 G C 0.027 174.890 174.900 -0.062 0.000 0.979 57 G CA 0.383 45.426 45.100 -0.094 0.000 0.641 57 G HN 0.830 nan 8.290 nan 0.000 0.530 58 S N -0.666 114.992 115.700 -0.069 0.000 2.681 58 S HA 0.826 5.296 4.470 0.000 0.000 0.270 58 S C 0.006 174.537 174.600 -0.115 0.000 1.209 58 S CA 0.026 58.208 58.200 -0.031 0.000 0.988 58 S CB 1.971 65.218 63.200 0.077 0.000 1.006 58 S HN 0.554 nan 8.310 nan 0.000 0.558 59 K N -0.679 119.657 120.400 -0.107 0.000 2.395 59 K HA 0.490 4.810 4.320 0.000 0.000 0.245 59 K C -1.493 174.972 176.600 -0.226 0.000 1.017 59 K CA -0.646 55.574 56.287 -0.112 0.000 0.852 59 K CB 0.877 33.389 32.500 0.020 0.000 1.311 59 K HN 0.513 nan 8.250 nan 0.000 0.452 60 F N 3.561 123.487 119.950 -0.040 0.000 2.509 60 F HA 0.078 4.605 4.527 0.000 0.000 0.350 60 F C 1.707 177.433 175.800 -0.123 0.000 1.220 60 F CA -0.147 57.781 58.000 -0.119 0.000 1.151 60 F CB 0.038 38.964 39.000 -0.124 0.000 1.379 60 F HN 0.634 nan 8.300 nan 0.000 0.610 61 H N 1.791 120.862 119.070 0.001 0.000 2.548 61 H HA 0.124 4.680 4.556 0.000 0.000 0.268 61 H C 0.438 175.770 175.328 0.006 0.000 0.975 61 H CA 0.163 56.210 56.048 -0.002 0.000 1.195 61 H CB 0.309 30.048 29.762 -0.037 0.000 1.397 61 H HN 0.479 nan 8.280 nan 0.000 0.572 62 R N 0.816 120.977 120.500 -0.565 0.000 2.502 62 R HA 0.520 4.860 4.340 0.000 0.000 0.298 62 R C -1.887 174.278 176.300 -0.224 0.000 1.018 62 R CA -0.497 55.409 56.100 -0.324 0.000 0.899 62 R CB 1.162 31.248 30.300 -0.356 0.000 1.181 62 R HN 0.119 nan 8.270 nan 0.000 0.444 63 I N 6.416 126.917 120.570 -0.115 0.000 2.500 63 I HA 0.390 4.560 4.170 0.000 0.000 0.286 63 I C -0.663 175.426 176.117 -0.046 0.000 1.063 63 I CA -0.631 60.615 61.300 -0.091 0.000 1.062 63 I CB 2.206 40.165 38.000 -0.068 0.000 1.223 63 I HN 0.505 nan 8.210 nan 0.000 0.435 64 I N 7.900 128.451 120.570 -0.032 0.000 2.418 64 I HA 0.360 4.530 4.170 0.000 0.000 0.287 64 I C -2.301 173.875 176.117 0.097 0.000 1.008 64 I CA -2.089 59.248 61.300 0.061 0.000 1.104 64 I CB 2.234 40.338 38.000 0.173 0.000 1.264 64 I HN 0.206 nan 8.210 nan 0.000 0.438 65 P HA 0.018 nan 4.420 nan 0.000 0.265 65 P C -0.439 176.927 177.300 0.111 0.000 1.193 65 P CA 0.299 63.440 63.100 0.067 0.000 0.765 65 P CB 0.301 32.025 31.700 0.040 0.000 0.823 66 N N 0.446 119.212 118.700 0.111 0.000 2.754 66 N HA -0.221 4.519 4.740 0.000 0.000 0.248 66 N C -0.258 175.404 175.510 0.253 0.000 1.093 66 N CA 0.755 53.886 53.050 0.135 0.000 0.699 66 N CB -1.351 37.187 38.487 0.086 0.000 1.016 66 N HN 0.451 nan 8.380 nan 0.000 0.552 67 F N -0.203 119.784 119.950 0.062 0.000 1.855 67 F HA 0.451 4.978 4.527 -0.000 0.000 0.229 67 F C -0.408 175.424 175.800 0.052 0.000 1.260 67 F CA 1.064 59.117 58.000 0.087 0.000 1.277 67 F CB 0.003 39.051 39.000 0.081 0.000 1.975 67 F HN 0.006 nan 8.300 nan 0.000 0.155 68 M N 1.550 121.088 119.600 -0.104 0.000 2.833 68 M HA 0.493 4.973 4.480 0.000 0.000 0.270 68 M C -1.732 174.461 176.300 -0.179 0.000 1.209 68 M CA -0.796 54.385 55.300 -0.198 0.000 0.826 68 M CB 1.994 34.355 32.600 -0.398 0.000 1.657 68 M HN 0.241 nan 8.290 nan 0.000 0.492 69 I N -0.740 119.766 120.570 -0.107 0.000 2.404 69 I HA 0.800 4.970 4.170 0.000 0.000 0.293 69 I C -1.187 174.933 176.117 0.006 0.000 0.992 69 I CA -0.479 60.750 61.300 -0.118 0.000 1.149 69 I CB 1.900 39.729 38.000 -0.285 0.000 1.315 69 I HN 0.936 nan 8.210 nan 0.000 0.446 70 Q N 4.311 124.092 119.800 -0.031 0.000 2.356 70 Q HA 0.779 5.119 4.340 0.000 0.000 0.270 70 Q C -0.916 174.892 176.000 -0.320 0.000 1.058 70 Q CA -0.681 55.026 55.803 -0.161 0.000 0.802 70 Q CB 2.423 30.993 28.738 -0.280 0.000 1.303 70 Q HN 1.080 nan 8.270 nan 0.000 0.444 71 G N -0.133 108.272 108.800 -0.658 0.000 2.911 71 G HA2 0.603 4.563 3.960 0.000 0.000 0.299 71 G HA3 0.603 4.563 3.960 0.000 0.000 0.299 71 G C 0.130 174.704 174.900 -0.544 0.000 1.283 71 G CA -0.180 44.512 45.100 -0.681 0.000 0.805 71 G HN 1.153 nan 8.290 nan 0.000 0.548 72 G N -0.755 107.962 108.800 -0.138 0.000 2.176 72 G HA2 -0.203 3.757 3.960 0.000 0.000 0.232 72 G HA3 -0.203 3.757 3.960 0.000 0.000 0.232 72 G C 0.160 175.117 174.900 0.095 0.000 0.986 72 G CA 0.668 46.001 45.100 0.388 0.000 0.643 72 G HN 0.906 nan 8.290 nan 0.000 0.522 73 D N 1.042 121.394 120.400 -0.081 0.000 2.558 73 D HA 0.415 5.055 4.640 0.000 0.000 0.221 73 D C 1.409 177.599 176.300 -0.182 0.000 1.143 73 D CA -0.910 52.924 54.000 -0.276 0.000 1.010 73 D CB -0.860 39.683 40.800 -0.428 0.000 1.068 73 D HN 0.354 nan 8.370 nan 0.000 0.511 74 F N 0.461 120.422 119.950 0.019 0.000 2.731 74 F HA 0.192 4.719 4.527 0.000 0.000 0.304 74 F C 1.660 177.448 175.800 -0.020 0.000 1.133 74 F CA 0.053 58.052 58.000 -0.002 0.000 1.380 74 F CB -0.603 38.404 39.000 0.012 0.000 1.079 74 F HN 0.121 nan 8.300 nan 0.000 0.550 75 T N -3.395 111.111 114.554 -0.079 0.000 3.038 75 T HA 0.244 4.594 4.350 0.000 0.000 0.244 75 T C 1.797 176.476 174.700 -0.034 0.000 1.016 75 T CA 0.178 62.275 62.100 -0.005 0.000 1.098 75 T CB 0.047 68.888 68.868 -0.045 0.000 0.954 75 T HN 0.170 nan 8.240 nan 0.000 0.469 76 R N 0.515 120.961 120.500 -0.090 0.000 2.342 76 R HA 0.481 4.821 4.340 0.000 0.000 0.204 76 R C 1.694 177.936 176.300 -0.096 0.000 0.882 76 R CA 0.786 56.837 56.100 -0.082 0.000 1.041 76 R CB 0.041 30.283 30.300 -0.097 0.000 1.188 76 R HN 0.571 nan 8.270 nan 0.000 0.598 77 G N 1.362 110.076 108.800 -0.143 0.000 2.153 77 G HA2 -0.333 3.627 3.960 0.000 0.000 0.252 77 G HA3 -0.333 3.627 3.960 0.000 0.000 0.252 77 G C 0.050 174.831 174.900 -0.199 0.000 0.994 77 G CA 0.789 45.805 45.100 -0.140 0.000 0.698 77 G HN 0.518 nan 8.290 nan 0.000 0.521 78 N N -1.555 116.968 118.700 -0.294 0.000 2.116 78 N HA 0.434 5.174 4.740 0.000 0.000 0.230 78 N C 1.452 176.782 175.510 -0.300 0.000 1.326 78 N CA 0.951 53.871 53.050 -0.217 0.000 0.867 78 N CB 0.121 38.558 38.487 -0.084 0.000 1.174 78 N HN 1.489 nan 8.380 nan 0.000 0.506 79 G N 0.091 108.526 108.800 -0.608 0.000 2.213 79 G HA2 -0.345 3.615 3.960 0.000 0.000 0.236 79 G HA3 -0.345 3.615 3.960 0.000 0.000 0.236 79 G C 0.962 175.779 174.900 -0.139 0.000 0.991 79 G CA 0.769 45.690 45.100 -0.299 0.000 0.629 79 G HN 0.736 nan 8.290 nan 0.000 0.517 80 T N -1.274 113.196 114.554 -0.140 0.000 3.081 80 T HA 0.558 4.908 4.350 0.000 0.000 0.250 80 T C 1.418 176.063 174.700 -0.092 0.000 1.100 80 T CA 1.271 63.323 62.100 -0.081 0.000 1.038 80 T CB 0.765 69.599 68.868 -0.055 0.000 0.962 80 T HN 1.357 nan 8.240 nan 0.000 0.516 81 G N -0.173 108.542 108.800 -0.142 0.000 3.008 81 G HA2 0.667 4.627 3.960 0.000 0.000 0.181 81 G HA3 0.667 4.627 3.960 0.000 0.000 0.181 81 G C 0.180 174.962 174.900 -0.197 0.000 1.309 81 G CA -0.507 44.504 45.100 -0.149 0.000 1.009 81 G HN 1.127 nan 8.290 nan 0.000 0.584 82 G N -1.535 107.080 108.800 -0.308 0.000 2.629 82 G HA2 0.369 4.329 3.960 0.000 0.000 0.686 82 G HA3 0.369 4.329 3.960 0.000 0.000 0.686 82 G C -0.808 173.923 174.900 -0.282 0.000 1.232 82 G CA 0.221 45.037 45.100 -0.473 0.000 0.803 82 G HN 0.966 nan 8.290 nan 0.000 0.638 83 E N -0.495 119.549 120.200 -0.259 0.000 2.347 83 E HA 0.562 4.912 4.350 0.000 0.000 0.285 83 E C 0.284 176.950 176.600 0.109 0.000 0.925 83 E CA -0.113 56.290 56.400 0.004 0.000 0.779 83 E CB 1.395 31.141 29.700 0.077 0.000 1.233 83 E HN 1.346 nan 8.360 nan 0.000 0.414 84 S N 3.663 119.444 115.700 0.135 0.000 2.614 84 S HA 0.189 4.659 4.470 0.000 0.000 0.265 84 S C 1.603 176.162 174.600 -0.068 0.000 1.303 84 S CA -0.258 58.001 58.200 0.097 0.000 1.000 84 S CB 0.527 63.889 63.200 0.270 0.000 0.935 84 S HN 0.674 nan 8.310 nan 0.000 0.551 85 I N -1.395 118.986 120.570 -0.315 0.000 2.567 85 I HA -0.063 4.108 4.170 0.000 0.000 0.257 85 I C 1.203 177.117 176.117 -0.339 0.000 1.184 85 I CA 1.098 62.173 61.300 -0.375 0.000 1.451 85 I CB -0.576 37.117 38.000 -0.513 0.000 1.089 85 I HN 0.627 nan 8.210 nan 0.000 0.441 86 Y N 2.477 122.717 120.300 -0.099 0.000 2.519 86 Y HA 0.343 4.893 4.550 -0.000 0.000 0.287 86 Y C 1.853 177.743 175.900 -0.016 0.000 1.128 86 Y CA 0.103 58.147 58.100 -0.093 0.000 1.282 86 Y CB -0.354 38.000 38.460 -0.176 0.000 1.027 86 Y HN 0.412 nan 8.280 nan 0.000 0.551 87 G N 0.072 108.943 108.800 0.118 0.000 2.247 87 G HA2 -0.054 3.906 3.960 0.000 0.000 0.111 87 G HA3 -0.054 3.906 3.960 0.000 0.000 0.111 87 G C 0.281 175.248 174.900 0.113 0.000 1.045 87 G CA 0.635 45.793 45.100 0.098 0.000 0.715 87 G HN 0.358 nan 8.290 nan 0.000 0.485 88 E N -1.785 118.496 120.200 0.135 0.000 3.719 88 E HA -0.157 4.193 4.350 0.000 0.000 0.136 88 E C 0.160 176.854 176.600 0.158 0.000 0.775 88 E CA 1.296 57.766 56.400 0.117 0.000 2.927 88 E CB -1.073 28.672 29.700 0.076 0.000 1.333 88 E HN 0.538 nan 8.360 nan 0.000 0.715 89 K N 0.030 120.544 120.400 0.189 0.000 2.422 89 K HA 0.649 4.969 4.320 0.000 0.000 0.251 89 K C -1.362 175.418 176.600 0.300 0.000 0.933 89 K CA -0.272 56.123 56.287 0.181 0.000 0.798 89 K CB 1.830 34.385 32.500 0.091 0.000 1.238 89 K HN 0.171 nan 8.250 nan 0.000 0.428 90 F N -0.063 119.934 119.950 0.079 0.000 2.631 90 F HA 0.648 5.175 4.527 0.000 0.000 0.308 90 F C -3.016 172.798 175.800 0.022 0.000 1.097 90 F CA -2.992 55.036 58.000 0.048 0.000 0.952 90 F CB 0.901 39.944 39.000 0.072 0.000 1.307 90 F HN 0.284 nan 8.300 nan 0.000 0.450 91 P HA 0.100 nan 4.420 nan 0.000 0.272 91 P C -0.944 176.281 177.300 -0.125 0.000 1.240 91 P CA -0.112 62.969 63.100 -0.033 0.000 0.791 91 P CB 0.543 32.251 31.700 0.014 0.000 0.978 92 D N 1.365 121.676 120.400 -0.148 0.000 2.382 92 D HA -0.046 4.594 4.640 0.000 0.000 0.259 92 D C 1.164 177.314 176.300 -0.250 0.000 1.224 92 D CA 0.420 54.265 54.000 -0.259 0.000 0.894 92 D CB 0.488 41.086 40.800 -0.337 0.000 1.127 92 D HN 0.500 nan 8.370 nan 0.000 0.487 93 E N 2.500 122.587 120.200 -0.188 0.000 2.031 93 E HA -0.217 4.133 4.350 0.000 0.000 0.193 93 E C 0.166 176.652 176.600 -0.189 0.000 0.994 93 E CA 1.122 57.456 56.400 -0.109 0.000 0.800 93 E CB 0.299 29.991 29.700 -0.014 0.000 0.752 93 E HN 0.679 nan 8.360 nan 0.000 0.447 94 N N -3.165 115.343 118.700 -0.321 0.000 3.533 94 N HA 0.058 4.798 4.740 0.000 0.000 0.229 94 N C -1.465 173.795 175.510 -0.417 0.000 1.418 94 N CA -0.620 52.239 53.050 -0.319 0.000 0.880 94 N CB -0.098 38.331 38.487 -0.097 0.000 1.415 94 N HN -0.080 nan 8.380 nan 0.000 0.491 95 F N -0.086 119.898 119.950 0.056 0.000 2.908 95 F HA 0.487 5.014 4.527 0.000 0.000 0.328 95 F C 1.774 177.603 175.800 0.048 0.000 1.211 95 F CA -0.727 57.311 58.000 0.063 0.000 1.291 95 F CB 0.414 39.455 39.000 0.068 0.000 0.962 95 F HN 0.609 nan 8.300 nan 0.000 0.505 96 K N 0.575 121.060 120.400 0.142 0.000 2.025 96 K HA -0.059 4.261 4.320 0.000 0.000 0.207 96 K C 0.465 177.103 176.600 0.063 0.000 1.049 96 K CA 1.178 57.516 56.287 0.085 0.000 0.933 96 K CB 0.188 32.711 32.500 0.039 0.000 0.714 96 K HN 0.191 nan 8.250 nan 0.000 0.438 97 E N 1.775 122.013 120.200 0.062 0.000 2.313 97 E HA 0.111 4.461 4.350 0.000 0.000 0.272 97 E C -0.177 176.434 176.600 0.019 0.000 1.038 97 E CA -0.180 56.234 56.400 0.022 0.000 0.863 97 E CB 1.276 31.002 29.700 0.044 0.000 1.060 97 E HN 0.061 nan 8.360 nan 0.000 0.402 98 K N 1.176 121.570 120.400 -0.010 0.000 2.185 98 K HA 0.342 4.662 4.320 0.000 0.000 0.240 98 K C -0.362 176.189 176.600 -0.082 0.000 0.983 98 K CA -0.863 55.424 56.287 -0.000 0.000 0.873 98 K CB 0.585 33.113 32.500 0.046 0.000 1.118 98 K HN 0.427 nan 8.250 nan 0.000 0.441 99 H N 0.803 119.878 119.070 0.008 0.000 3.092 99 H HA 0.066 4.622 4.556 0.000 0.000 0.263 99 H C 0.750 176.058 175.328 -0.034 0.000 1.611 99 H CA 0.077 56.108 56.048 -0.029 0.000 1.457 99 H CB -0.204 29.517 29.762 -0.067 0.000 1.731 99 H HN 0.586 nan 8.280 nan 0.000 0.532 100 T N -0.849 113.735 114.554 0.050 0.000 3.086 100 T HA 0.405 4.755 4.350 0.000 0.000 0.250 100 T C 1.038 175.758 174.700 0.034 0.000 1.074 100 T CA 0.155 62.278 62.100 0.038 0.000 0.988 100 T CB 0.542 69.421 68.868 0.019 0.000 0.988 100 T HN 0.604 nan 8.240 nan 0.000 0.530 101 G N 1.128 109.948 108.800 0.034 0.000 2.315 101 G HA2 0.468 4.428 3.960 0.000 0.000 0.294 101 G HA3 0.468 4.428 3.960 0.000 0.000 0.294 101 G C -3.370 171.546 174.900 0.027 0.000 1.300 101 G CA -1.119 44.000 45.100 0.031 0.000 0.843 101 G HN -0.026 nan 8.290 nan 0.000 0.527 102 P HA 0.372 nan 4.420 nan 0.000 0.267 102 P C 1.076 178.372 177.300 -0.006 0.000 1.200 102 P CA 1.960 65.071 63.100 0.019 0.000 0.772 102 P CB 0.951 32.663 31.700 0.018 0.000 0.855 103 G N 0.296 109.083 108.800 -0.022 0.000 2.217 103 G HA2 -0.229 3.732 3.960 0.000 0.000 0.246 103 G HA3 -0.229 3.732 3.960 0.000 0.000 0.246 103 G C 0.121 174.956 174.900 -0.109 0.000 0.990 103 G CA -0.141 44.925 45.100 -0.056 0.000 0.627 103 G HN 0.564 nan 8.290 nan 0.000 0.522 104 V N 1.728 121.581 119.914 -0.101 0.000 2.540 104 V HA 0.395 4.515 4.120 0.000 0.000 0.297 104 V C 0.670 176.583 176.094 -0.302 0.000 1.024 104 V CA 0.422 62.614 62.300 -0.181 0.000 1.105 104 V CB 1.339 33.086 31.823 -0.127 0.000 0.938 104 V HN 0.559 nan 8.190 nan 0.000 0.482 105 L N 6.372 127.296 121.223 -0.498 0.000 2.272 105 L HA 0.723 5.063 4.340 0.000 0.000 0.289 105 L C -0.119 176.169 176.870 -0.969 0.000 1.032 105 L CA 0.902 55.299 54.840 -0.738 0.000 0.810 105 L CB 1.478 42.967 42.059 -0.951 0.000 1.205 105 L HN 0.683 nan 8.230 nan 0.000 0.422 106 S N 5.122 120.321 115.700 -0.834 0.000 2.579 106 S HA 0.709 5.179 4.470 0.000 0.000 0.272 106 S C -0.864 173.661 174.600 -0.125 0.000 1.141 106 S CA -0.867 57.000 58.200 -0.554 0.000 0.843 106 S CB 1.132 63.859 63.200 -0.788 0.000 1.122 106 S HN 0.575 nan 8.310 nan 0.000 0.468 107 M N 3.165 122.984 119.600 0.366 0.000 2.180 107 M HA 0.427 4.907 4.480 0.000 0.000 0.358 107 M C 0.519 177.233 176.300 0.690 0.000 1.233 107 M CA -0.335 55.265 55.300 0.499 0.000 1.114 107 M CB 0.483 33.281 32.600 0.330 0.000 1.594 107 M HN 0.806 nan 8.290 nan 0.000 0.467 108 A N 5.114 128.329 122.820 0.658 0.000 2.332 108 A HA 0.633 4.953 4.320 0.000 0.000 0.258 108 A C 0.185 178.020 177.584 0.418 0.000 1.087 108 A CA -0.428 51.952 52.037 0.571 0.000 0.802 108 A CB 0.434 19.648 19.000 0.357 0.000 1.042 108 A HN 1.023 nan 8.150 nan 0.000 0.489 109 N N -1.413 117.510 118.700 0.371 0.000 3.179 109 N HA 0.505 5.245 4.740 0.000 0.000 0.250 109 N C -0.770 174.825 175.510 0.141 0.000 1.507 109 N CA -0.218 52.944 53.050 0.187 0.000 0.883 109 N CB 1.560 40.106 38.487 0.099 0.000 1.435 109 N HN 0.661 nan 8.380 nan 0.000 0.532 110 A N -0.301 122.565 122.820 0.076 0.000 2.911 110 A HA 0.689 5.009 4.320 0.000 0.000 0.304 110 A C 0.749 178.355 177.584 0.036 0.000 1.144 110 A CA 0.233 52.304 52.037 0.057 0.000 0.988 110 A CB -0.999 18.027 19.000 0.043 0.000 1.141 110 A HN 1.430 nan 8.150 nan 0.000 0.552 111 G N -0.179 108.634 108.800 0.022 0.000 2.462 111 G HA2 0.080 4.040 3.960 0.000 0.000 0.685 111 G HA3 0.080 4.040 3.960 0.000 0.000 0.685 111 G C -3.389 171.513 174.900 0.004 0.000 1.295 111 G CA -0.868 44.236 45.100 0.007 0.000 0.941 111 G HN 0.128 nan 8.290 nan 0.000 0.554 112 P HA 0.175 nan 4.420 nan 0.000 0.264 112 P C 0.203 177.516 177.300 0.021 0.000 1.183 112 P CA 0.632 63.756 63.100 0.040 0.000 0.763 112 P CB 0.143 31.873 31.700 0.049 0.000 0.807 113 N N 0.458 119.164 118.700 0.010 0.000 2.738 113 N HA -0.133 4.607 4.740 0.000 0.000 0.249 113 N C -0.082 175.403 175.510 -0.042 0.000 1.047 113 N CA 1.522 54.553 53.050 -0.030 0.000 0.707 113 N CB -1.915 36.571 38.487 -0.002 0.000 0.937 113 N HN 0.566 nan 8.380 nan 0.000 0.545 114 T N -4.145 110.376 114.554 -0.056 0.000 3.296 114 T HA 0.141 4.491 4.350 0.000 0.000 0.285 114 T C 0.302 174.959 174.700 -0.072 0.000 1.014 114 T CA -0.605 61.474 62.100 -0.035 0.000 0.920 114 T CB 0.412 69.282 68.868 0.004 0.000 1.143 114 T HN 0.067 nan 8.240 nan 0.000 0.522 115 N N 1.632 120.194 118.700 -0.230 0.000 2.454 115 N HA 0.333 5.073 4.740 0.000 0.000 0.260 115 N C 0.751 176.182 175.510 -0.132 0.000 1.218 115 N CA 0.622 53.472 53.050 -0.334 0.000 0.904 115 N CB 1.504 39.375 38.487 -1.028 0.000 1.065 115 N HN 0.573 nan 8.380 nan 0.000 0.462 116 G N 0.361 109.202 108.800 0.068 0.000 2.844 116 G HA2 0.068 4.028 3.960 0.000 0.000 0.204 116 G HA3 0.068 4.028 3.960 0.000 0.000 0.204 116 G C 0.582 175.643 174.900 0.268 0.000 1.815 116 G CA 0.041 45.250 45.100 0.182 0.000 0.739 116 G HN 0.525 nan 8.290 nan 0.000 0.807 117 S N -0.756 115.063 115.700 0.197 0.000 2.559 117 S HA 0.283 4.753 4.470 0.000 0.000 0.226 117 S C 0.629 175.542 174.600 0.520 0.000 1.030 117 S CA -0.158 58.241 58.200 0.331 0.000 0.956 117 S CB 0.238 63.525 63.200 0.145 0.000 0.900 117 S HN 0.396 nan 8.310 nan 0.000 0.510 118 Q N 1.355 121.356 119.800 0.336 0.000 2.314 118 Q HA 0.528 4.869 4.340 0.000 0.000 0.258 118 Q C -0.825 175.470 176.000 0.491 0.000 0.954 118 Q CA -0.212 55.792 55.803 0.335 0.000 0.890 118 Q CB 0.630 29.474 28.738 0.175 0.000 1.210 118 Q HN 0.646 nan 8.270 nan 0.000 0.410 119 F N 0.127 120.308 119.950 0.385 0.000 2.664 119 F HA 0.800 5.327 4.527 0.000 0.000 0.317 119 F C -1.276 174.762 175.800 0.396 0.000 1.108 119 F CA -1.787 56.461 58.000 0.412 0.000 0.957 119 F CB 1.041 40.342 39.000 0.501 0.000 1.365 119 F HN 0.399 nan 8.300 nan 0.000 0.475 120 F N -0.253 119.811 119.950 0.190 0.000 2.613 120 F HA 0.828 5.355 4.527 0.000 0.000 0.310 120 F C -2.174 173.699 175.800 0.121 0.000 1.085 120 F CA -1.856 56.160 58.000 0.026 0.000 0.945 120 F CB 1.621 40.537 39.000 -0.140 0.000 1.298 120 F HN 0.543 nan 8.300 nan 0.000 0.455 121 L N 3.095 124.439 121.223 0.201 0.000 2.298 121 L HA 0.498 4.838 4.340 0.000 0.000 0.284 121 L C -0.696 176.217 176.870 0.073 0.000 1.013 121 L CA -0.668 54.215 54.840 0.071 0.000 0.824 121 L CB 1.431 43.558 42.059 0.113 0.000 1.221 121 L HN 0.823 nan 8.230 nan 0.000 0.418 122 C N 1.163 120.497 119.300 0.056 0.000 2.605 122 C HA 0.267 4.727 4.460 0.000 0.000 0.404 122 C C 1.772 176.794 174.990 0.053 0.000 1.284 122 C CA -0.241 58.835 59.018 0.096 0.000 2.199 122 C CB 0.771 28.583 27.740 0.120 0.000 2.647 122 C HN 0.913 nan 8.230 nan 0.000 0.604 123 T N -1.542 113.056 114.554 0.073 0.000 3.010 123 T HA 0.308 4.658 4.350 0.000 0.000 0.257 123 T C 0.147 174.894 174.700 0.077 0.000 1.020 123 T CA 0.332 62.465 62.100 0.056 0.000 0.938 123 T CB -0.344 68.551 68.868 0.044 0.000 1.049 123 T HN 0.816 nan 8.240 nan 0.000 0.522 124 V N -2.309 117.671 119.914 0.110 0.000 3.182 124 V HA 0.631 4.751 4.120 0.000 0.000 0.308 124 V C -0.710 175.436 176.094 0.088 0.000 1.240 124 V CA -1.860 60.506 62.300 0.110 0.000 1.063 124 V CB 1.888 33.805 31.823 0.157 0.000 1.076 124 V HN 0.200 nan 8.190 nan 0.000 0.446 125 K N 1.154 121.599 120.400 0.074 0.000 2.368 125 K HA 0.432 4.752 4.320 0.000 0.000 0.282 125 K C 0.059 176.621 176.600 -0.063 0.000 1.035 125 K CA 0.632 56.941 56.287 0.036 0.000 0.973 125 K CB 0.875 33.407 32.500 0.054 0.000 0.957 125 K HN 1.154 nan 8.250 nan 0.000 0.474 126 T N 1.471 115.881 114.554 -0.240 0.000 3.585 126 T HA 0.083 4.433 4.350 0.000 0.000 0.252 126 T C 0.751 174.944 174.700 -0.845 0.000 1.382 126 T CA -0.740 60.790 62.100 -0.949 0.000 1.584 126 T CB 0.472 68.826 68.868 -0.857 0.000 0.892 126 T HN 0.750 nan 8.240 nan 0.000 0.671 127 E N 1.294 121.301 120.200 -0.320 0.000 2.265 127 E HA -0.182 4.168 4.350 0.000 0.000 0.196 127 E C 1.290 177.868 176.600 -0.036 0.000 0.996 127 E CA 0.862 57.220 56.400 -0.069 0.000 0.832 127 E CB -0.606 29.137 29.700 0.073 0.000 0.756 127 E HN 0.969 nan 8.360 nan 0.000 0.491 128 W N 1.098 122.393 121.300 -0.009 0.000 2.721 128 W HA 0.154 4.814 4.660 0.000 0.000 0.245 128 W C 1.317 177.822 176.519 -0.022 0.000 1.276 128 W CA 0.071 57.402 57.345 -0.023 0.000 1.342 128 W CB -0.476 28.955 29.460 -0.050 0.000 1.135 128 W HN -0.101 nan 8.180 nan 0.000 0.654 129 L N 0.927 121.905 121.223 -0.409 0.000 2.607 129 L HA 0.153 4.493 4.340 0.000 0.000 0.228 129 L C 0.332 177.175 176.870 -0.046 0.000 1.123 129 L CA -0.305 54.382 54.840 -0.256 0.000 0.890 129 L CB -0.650 41.036 42.059 -0.621 0.000 1.103 129 L HN -0.242 nan 8.230 nan 0.000 0.468 130 D N 1.250 121.669 120.400 0.031 0.000 2.488 130 D HA 0.202 4.842 4.640 0.000 0.000 0.238 130 D C 1.341 177.614 176.300 -0.045 0.000 1.138 130 D CA 1.354 55.445 54.000 0.151 0.000 0.873 130 D CB 1.059 41.936 40.800 0.128 0.000 1.183 130 D HN 0.253 nan 8.370 nan 0.000 0.458 131 G N 1.961 110.631 108.800 -0.216 0.000 2.184 131 G HA2 -0.392 3.568 3.960 0.000 0.000 0.264 131 G HA3 -0.392 3.568 3.960 0.000 0.000 0.264 131 G C 0.996 175.142 174.900 -1.257 0.000 0.975 131 G CA 0.852 45.463 45.100 -0.814 0.000 0.642 131 G HN 0.546 nan 8.290 nan 0.000 0.536 132 K N -1.049 118.996 120.400 -0.591 0.000 2.474 132 K HA 0.215 4.535 4.320 0.000 0.000 0.202 132 K C 0.388 176.891 176.600 -0.161 0.000 1.248 132 K CA -0.022 56.050 56.287 -0.358 0.000 0.946 132 K CB 0.642 33.062 32.500 -0.133 0.000 1.102 132 K HN 0.482 nan 8.250 nan 0.000 0.541 133 H N 0.508 119.783 119.070 0.341 0.000 2.589 133 H HA 0.248 4.804 4.556 0.000 0.000 0.351 133 H C -0.943 174.752 175.328 0.611 0.000 1.074 133 H CA -0.759 55.607 56.048 0.529 0.000 1.203 133 H CB 2.241 32.366 29.762 0.605 0.000 1.558 133 H HN -0.234 nan 8.280 nan 0.000 0.522 134 V N 4.552 124.790 119.914 0.539 0.000 2.405 134 V HA -0.005 4.115 4.120 0.000 0.000 0.264 134 V C 0.526 176.795 176.094 0.292 0.000 1.048 134 V CA -0.344 62.153 62.300 0.328 0.000 0.966 134 V CB 0.642 32.525 31.823 0.099 0.000 1.015 134 V HN 0.417 nan 8.190 nan 0.000 0.477 135 V N 7.497 127.499 119.914 0.146 0.000 2.508 135 V HA 0.190 4.310 4.120 0.000 0.000 0.281 135 V C 0.539 176.709 176.094 0.127 0.000 1.041 135 V CA 0.215 62.490 62.300 -0.042 0.000 1.016 135 V CB 0.530 32.216 31.823 -0.228 0.000 0.984 135 V HN 0.922 nan 8.190 nan 0.000 0.478 136 F N 2.001 121.861 119.950 -0.151 0.000 2.825 136 F HA 0.818 5.345 4.527 0.000 0.000 0.322 136 F C 0.476 175.951 175.800 -0.541 0.000 1.127 136 F CA -0.121 57.786 58.000 -0.155 0.000 1.164 136 F CB 0.170 39.098 39.000 -0.121 0.000 1.101 136 F HN 0.586 nan 8.300 nan 0.000 0.529 137 G N 1.145 109.288 108.800 -1.095 0.000 2.428 137 G HA2 0.604 4.564 3.960 0.000 0.000 0.304 137 G HA3 0.604 4.564 3.960 0.000 0.000 0.304 137 G C -1.926 172.425 174.900 -0.914 0.000 1.303 137 G CA -0.890 43.373 45.100 -1.395 0.000 0.825 137 G HN 0.495 nan 8.290 nan 0.000 0.484 138 R N -1.445 118.672 120.500 -0.640 0.000 2.629 138 R HA 0.684 5.024 4.340 0.000 0.000 0.266 138 R C -1.318 174.836 176.300 -0.243 0.000 1.051 138 R CA -0.910 54.996 56.100 -0.323 0.000 0.895 138 R CB 1.496 31.725 30.300 -0.118 0.000 1.246 138 R HN 0.488 nan 8.270 nan 0.000 0.459 139 V N 2.535 122.347 119.914 -0.170 0.000 2.637 139 V HA 0.084 4.205 4.120 0.000 0.000 0.296 139 V C 1.090 177.141 176.094 -0.073 0.000 1.046 139 V CA 0.384 62.615 62.300 -0.115 0.000 1.066 139 V CB 1.357 33.135 31.823 -0.076 0.000 0.968 139 V HN 0.774 nan 8.190 nan 0.000 0.483 140 V N 0.842 120.722 119.914 -0.057 0.000 3.497 140 V HA 0.478 4.598 4.120 0.000 0.000 0.272 140 V C 0.317 176.399 176.094 -0.019 0.000 1.474 140 V CA 0.101 62.382 62.300 -0.031 0.000 1.025 140 V CB -0.093 31.715 31.823 -0.025 0.000 0.820 140 V HN 0.834 nan 8.190 nan 0.000 0.437 141 E N 0.295 120.485 120.200 -0.018 0.000 2.383 141 E HA 0.640 4.990 4.350 0.000 0.000 0.275 141 E C 0.345 176.945 176.600 0.001 0.000 0.918 141 E CA -0.648 55.748 56.400 -0.007 0.000 0.764 141 E CB 1.812 31.510 29.700 -0.004 0.000 1.252 141 E HN 0.474 nan 8.360 nan 0.000 0.449 142 G N 1.082 109.886 108.800 0.006 0.000 2.149 142 G HA2 -0.271 3.689 3.960 0.000 0.000 0.235 142 G HA3 -0.271 3.689 3.960 0.000 0.000 0.235 142 G C 0.508 175.413 174.900 0.010 0.000 1.018 142 G CA 0.347 45.457 45.100 0.016 0.000 0.728 142 G HN 0.449 nan 8.290 nan 0.000 0.508 143 L N 1.332 122.554 121.223 -0.001 0.000 2.187 143 L HA 0.007 4.348 4.340 0.000 0.000 0.213 143 L C 2.615 179.482 176.870 -0.006 0.000 1.100 143 L CA 2.919 57.755 54.840 -0.006 0.000 0.765 143 L CB -0.278 41.776 42.059 -0.008 0.000 0.904 143 L HN 0.539 nan 8.230 nan 0.000 0.437 144 D N -1.418 118.982 120.400 -0.001 0.000 2.178 144 D HA -0.169 4.471 4.640 0.000 0.000 0.201 144 D C 1.949 178.247 176.300 -0.004 0.000 0.980 144 D CA 1.539 55.538 54.000 -0.001 0.000 0.842 144 D CB -0.742 40.060 40.800 0.002 0.000 0.948 144 D HN 0.321 nan 8.370 nan 0.000 0.472 145 V N 1.127 121.043 119.914 0.004 0.000 2.427 145 V HA -0.213 3.907 4.120 0.000 0.000 0.248 145 V C 2.983 179.061 176.094 -0.027 0.000 1.051 145 V CA 1.103 63.407 62.300 0.006 0.000 1.048 145 V CB -0.507 31.339 31.823 0.038 0.000 0.666 145 V HN 0.091 nan 8.190 nan 0.000 0.456 146 V N -0.034 119.860 119.914 -0.034 0.000 2.287 146 V HA -0.258 3.862 4.120 0.000 0.000 0.248 146 V C 2.625 178.672 176.094 -0.078 0.000 1.053 146 V CA 1.873 64.126 62.300 -0.078 0.000 1.027 146 V CB -0.750 31.043 31.823 -0.049 0.000 0.646 146 V HN 0.483 nan 8.190 nan 0.000 0.447 147 K N 0.408 120.782 120.400 -0.042 0.000 2.097 147 K HA -0.027 4.293 4.320 0.000 0.000 0.205 147 K C 2.295 178.873 176.600 -0.037 0.000 1.050 147 K CA 1.473 57.740 56.287 -0.032 0.000 0.938 147 K CB -0.796 31.695 32.500 -0.014 0.000 0.718 147 K HN 0.488 nan 8.250 nan 0.000 0.442 148 A N 1.167 123.966 122.820 -0.035 0.000 1.933 148 A HA -0.119 4.201 4.320 0.000 0.000 0.218 148 A C 2.491 180.044 177.584 -0.050 0.000 1.175 148 A CA 1.568 53.587 52.037 -0.030 0.000 0.628 148 A CB -0.590 18.400 19.000 -0.017 0.000 0.814 148 A HN 0.067 nan 8.150 nan 0.000 0.444 149 V N -0.124 119.734 119.914 -0.094 0.000 2.453 149 V HA -0.219 3.901 4.120 0.000 0.000 0.247 149 V C 2.456 178.481 176.094 -0.115 0.000 1.048 149 V CA 2.048 64.265 62.300 -0.138 0.000 1.049 149 V CB -0.631 31.008 31.823 -0.307 0.000 0.672 149 V HN 0.774 nan 8.190 nan 0.000 0.457 150 E N 0.975 121.112 120.200 -0.104 0.000 2.118 150 E HA -0.249 4.101 4.350 0.000 0.000 0.195 150 E C 2.229 178.807 176.600 -0.036 0.000 0.992 150 E CA 1.628 57.988 56.400 -0.068 0.000 0.804 150 E CB -0.128 29.546 29.700 -0.044 0.000 0.741 150 E HN 0.725 nan 8.360 nan 0.000 0.458 151 S N -0.044 115.638 115.700 -0.030 0.000 2.507 151 S HA -0.030 4.440 4.470 0.000 0.000 0.235 151 S C 1.290 175.882 174.600 -0.012 0.000 0.988 151 S CA 0.570 58.761 58.200 -0.015 0.000 0.944 151 S CB -0.090 63.104 63.200 -0.011 0.000 0.762 151 S HN 0.246 nan 8.310 nan 0.000 0.526 152 N N 1.580 120.268 118.700 -0.020 0.000 2.270 152 N HA 0.183 4.923 4.740 0.000 0.000 0.198 152 N C 0.713 176.217 175.510 -0.011 0.000 1.117 152 N CA 0.364 53.406 53.050 -0.012 0.000 0.845 152 N CB 0.549 39.030 38.487 -0.011 0.000 0.980 152 N HN 0.564 nan 8.380 nan 0.000 0.486 153 G N 0.273 109.063 108.800 -0.016 0.000 2.547 153 G HA2 0.435 4.395 3.960 0.000 0.000 0.291 153 G HA3 0.435 4.395 3.960 0.000 0.000 0.291 153 G C -0.202 174.699 174.900 0.001 0.000 1.211 153 G CA -0.195 44.898 45.100 -0.011 0.000 0.950 153 G HN 0.153 nan 8.290 nan 0.000 0.504 154 S N -1.416 114.287 115.700 0.006 0.000 2.627 154 S HA 0.325 4.796 4.470 0.000 0.000 0.283 154 S C 0.639 175.250 174.600 0.019 0.000 1.127 154 S CA -0.686 57.520 58.200 0.011 0.000 0.863 154 S CB 2.136 65.341 63.200 0.009 0.000 1.121 154 S HN 0.569 nan 8.310 nan 0.000 0.479 155 Q N 1.050 120.861 119.800 0.018 0.000 2.135 155 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 155 Q C 2.197 178.212 176.000 0.025 0.000 0.981 155 Q CA 1.828 57.645 55.803 0.022 0.000 0.856 155 Q CB -0.328 28.415 28.738 0.008 0.000 0.902 155 Q HN 0.936 nan 8.270 nan 0.000 0.425 156 S N -1.187 114.523 115.700 0.017 0.000 2.474 156 S HA -0.035 4.435 4.470 0.000 0.000 0.235 156 S C 1.599 176.211 174.600 0.020 0.000 0.997 156 S CA 1.022 59.232 58.200 0.016 0.000 0.949 156 S CB -0.004 63.203 63.200 0.012 0.000 0.766 156 S HN 0.587 nan 8.310 nan 0.000 0.517 157 G N 0.975 109.786 108.800 0.018 0.000 2.258 157 G HA2 -0.300 3.660 3.960 0.000 0.000 0.233 157 G HA3 -0.300 3.660 3.960 0.000 0.000 0.233 157 G C 0.043 174.941 174.900 -0.002 0.000 1.006 157 G CA 0.242 45.346 45.100 0.005 0.000 0.620 157 G HN 0.807 nan 8.290 nan 0.000 0.511 158 K N 2.081 122.488 120.400 0.010 0.000 2.322 158 K HA 0.476 4.796 4.320 0.000 0.000 0.283 158 K C -2.209 174.398 176.600 0.011 0.000 1.042 158 K CA -1.534 54.762 56.287 0.015 0.000 0.958 158 K CB 0.882 33.394 32.500 0.020 0.000 0.984 158 K HN 0.107 nan 8.250 nan 0.000 0.473 159 P HA -0.066 nan 4.420 nan 0.000 0.272 159 P C 0.436 177.746 177.300 0.016 0.000 1.230 159 P CA -0.448 62.661 63.100 0.015 0.000 0.788 159 P CB 0.770 32.487 31.700 0.028 0.000 0.949 160 V N -1.086 118.835 119.914 0.013 0.000 3.052 160 V HA 0.107 4.227 4.120 0.000 0.000 0.254 160 V C 0.600 176.704 176.094 0.016 0.000 1.100 160 V CA 1.056 63.364 62.300 0.013 0.000 1.112 160 V CB -1.552 30.277 31.823 0.009 0.000 0.738 160 V HN 0.634 nan 8.190 nan 0.000 0.469 161 K N -1.216 119.195 120.400 0.020 0.000 2.578 161 K HA 0.450 4.770 4.320 0.000 0.000 0.287 161 K C -1.879 174.742 176.600 0.035 0.000 1.010 161 K CA -0.935 55.367 56.287 0.024 0.000 0.889 161 K CB 0.895 33.408 32.500 0.021 0.000 1.514 161 K HN -0.131 nan 8.250 nan 0.000 0.424 162 D N 1.226 121.649 120.400 0.038 0.000 2.389 162 D HA 0.112 4.752 4.640 0.000 0.000 0.263 162 D C -0.675 175.664 176.300 0.064 0.000 1.255 162 D CA 0.025 54.055 54.000 0.050 0.000 0.914 162 D CB 0.112 40.936 40.800 0.040 0.000 1.116 162 D HN 0.430 nan 8.370 nan 0.000 0.502 163 C N 5.118 124.477 119.300 0.099 0.000 2.225 163 C HA 0.410 4.870 4.460 0.000 0.000 0.323 163 C C 0.534 175.651 174.990 0.212 0.000 1.164 163 C CA -0.871 58.236 59.018 0.148 0.000 1.565 163 C CB -0.982 26.844 27.740 0.142 0.000 2.124 163 C HN 0.419 nan 8.230 nan 0.000 0.461 164 M N 2.920 122.602 119.600 0.137 0.000 2.472 164 M HA 0.495 4.975 4.480 0.000 0.000 0.331 164 M C -0.332 176.002 176.300 0.056 0.000 1.170 164 M CA -0.448 54.891 55.300 0.065 0.000 1.009 164 M CB 1.738 34.355 32.600 0.029 0.000 1.672 164 M HN 0.463 nan 8.290 nan 0.000 0.453 165 I N 2.197 122.721 120.570 -0.077 0.000 2.243 165 I HA 0.116 4.286 4.170 0.000 0.000 0.297 165 I C 1.175 177.244 176.117 -0.080 0.000 1.161 165 I CA -0.125 61.092 61.300 -0.139 0.000 1.298 165 I CB 0.628 38.348 38.000 -0.467 0.000 1.475 165 I HN 0.866 nan 8.210 nan 0.000 0.561 166 A N 4.057 126.879 122.820 0.003 0.000 1.969 166 A HA -0.070 4.251 4.320 0.000 0.000 0.218 166 A C 0.763 178.353 177.584 0.010 0.000 1.169 166 A CA 1.302 53.346 52.037 0.012 0.000 0.635 166 A CB -0.051 18.978 19.000 0.049 0.000 0.810 166 A HN 0.618 nan 8.150 nan 0.000 0.445 167 D N -2.861 117.566 120.400 0.046 0.000 2.609 167 D HA 0.536 5.176 4.640 0.000 0.000 0.239 167 D C -1.134 175.177 176.300 0.017 0.000 1.229 167 D CA 0.218 54.255 54.000 0.062 0.000 0.808 167 D CB 2.022 42.934 40.800 0.186 0.000 1.448 167 D HN 0.502 nan 8.370 nan 0.000 0.433 168 C N 0.234 119.442 119.300 -0.154 0.000 3.306 168 C HA 1.101 5.561 4.460 0.000 0.000 0.335 168 C C 0.050 174.620 174.990 -0.700 0.000 1.382 168 C CA 0.008 58.719 59.018 -0.512 0.000 1.254 168 C CB 1.182 28.890 27.740 -0.053 0.000 1.555 168 C HN 0.864 nan 8.230 nan 0.000 0.463 169 G N 0.164 108.374 108.800 -0.983 0.000 2.317 169 G HA2 0.474 4.434 3.960 0.000 0.000 0.293 169 G HA3 0.474 4.434 3.960 0.000 0.000 0.293 169 G C -2.327 172.485 174.900 -0.147 0.000 1.287 169 G CA -0.316 44.559 45.100 -0.376 0.000 0.850 169 G HN 1.156 nan 8.290 nan 0.000 0.515 170 Q N -0.292 119.572 119.800 0.107 0.000 2.256 170 Q HA 0.709 5.050 4.340 0.000 0.000 0.257 170 Q C -0.540 175.602 176.000 0.238 0.000 0.936 170 Q CA -0.684 55.212 55.803 0.154 0.000 0.903 170 Q CB 1.362 30.145 28.738 0.075 0.000 1.263 170 Q HN 0.502 nan 8.270 nan 0.000 0.440 171 L N 3.833 125.181 121.223 0.207 0.000 2.379 171 L HA 0.503 4.843 4.340 0.000 0.000 0.269 171 L C -0.257 176.656 176.870 0.071 0.000 1.084 171 L CA -0.565 54.353 54.840 0.131 0.000 0.802 171 L CB 1.132 43.246 42.059 0.091 0.000 1.175 171 L HN 0.856 nan 8.230 nan 0.000 0.448 172 K N 0.000 120.425 120.400 0.041 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.303 56.287 0.027 0.000 0.838 172 K CB 0.000 32.514 32.500 0.023 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543