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 1dyw_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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 S N -0.099 115.624 115.700 0.039 0.000 2.546 2 S HA 0.553 5.023 4.470 0.000 0.000 0.265 2 S C -0.491 174.146 174.600 0.062 0.000 1.190 2 S CA -0.464 57.761 58.200 0.042 0.000 1.014 2 S CB 0.710 63.930 63.200 0.034 0.000 1.087 2 S HN 0.512 nan 8.310 nan 0.000 0.525 3 R N 0.924 121.461 120.500 0.062 0.000 2.483 3 R HA 0.380 4.720 4.340 0.000 0.000 0.303 3 R C -0.968 175.367 176.300 0.058 0.000 0.987 3 R CA -0.390 55.757 56.100 0.078 0.000 0.881 3 R CB 1.789 32.150 30.300 0.101 0.000 1.177 3 R HN 0.529 nan 8.270 nan 0.000 0.451 4 S N 2.397 118.133 115.700 0.060 0.000 2.585 4 S HA 0.217 4.687 4.470 0.000 0.000 0.273 4 S C -0.005 174.624 174.600 0.048 0.000 1.339 4 S CA -0.301 57.932 58.200 0.055 0.000 1.028 4 S CB 0.909 64.148 63.200 0.065 0.000 0.906 4 S HN 0.321 nan 8.310 nan 0.000 0.528 5 K N 1.809 122.242 120.400 0.055 0.000 2.345 5 K HA 0.605 4.925 4.320 0.000 0.000 0.255 5 K C -0.669 175.987 176.600 0.093 0.000 0.934 5 K CA -0.603 55.716 56.287 0.055 0.000 0.801 5 K CB 1.817 34.347 32.500 0.049 0.000 1.137 5 K HN 0.539 nan 8.250 nan 0.000 0.424 6 V N -0.317 119.648 119.914 0.085 0.000 3.141 6 V HA 0.804 4.924 4.120 0.000 0.000 0.312 6 V C -0.897 175.270 176.094 0.120 0.000 1.157 6 V CA -1.054 61.301 62.300 0.093 0.000 1.041 6 V CB 1.556 33.401 31.823 0.037 0.000 1.071 6 V HN 0.736 nan 8.190 nan 0.000 0.441 7 F N -0.839 119.085 119.950 -0.045 0.000 2.662 7 F HA 0.932 5.459 4.527 0.000 0.000 0.312 7 F C -2.016 173.836 175.800 0.087 0.000 1.113 7 F CA -1.407 56.565 58.000 -0.048 0.000 0.951 7 F CB 1.739 40.757 39.000 0.031 0.000 1.344 7 F HN 0.423 nan 8.300 nan 0.000 0.462 8 F N 1.264 121.368 119.950 0.257 0.000 2.529 8 F HA 0.433 4.960 4.527 0.000 0.000 0.320 8 F C -0.632 175.355 175.800 0.313 0.000 1.118 8 F CA -1.501 56.613 58.000 0.189 0.000 0.915 8 F CB 1.594 40.714 39.000 0.200 0.000 1.161 8 F HN 0.416 nan 8.300 nan 0.000 0.445 9 D N 3.898 124.583 120.400 0.475 0.000 2.232 9 D HA 0.374 5.014 4.640 0.000 0.000 0.242 9 D C -0.119 176.322 176.300 0.235 0.000 1.093 9 D CA -0.028 54.165 54.000 0.322 0.000 0.845 9 D CB 1.930 42.891 40.800 0.269 0.000 1.124 9 D HN 0.088 nan 8.370 nan 0.000 0.467 10 I N 1.784 122.479 120.570 0.208 0.000 2.460 10 I HA 0.248 4.418 4.170 0.000 0.000 0.298 10 I C 0.849 177.041 176.117 0.125 0.000 0.989 10 I CA -0.625 60.786 61.300 0.185 0.000 1.173 10 I CB 1.469 39.600 38.000 0.218 0.000 1.338 10 I HN 0.264 nan 8.210 nan 0.000 0.456 11 T N 4.204 118.820 114.554 0.104 0.000 2.885 11 T HA 0.823 5.173 4.350 0.000 0.000 0.285 11 T C -0.426 174.320 174.700 0.078 0.000 1.019 11 T CA -0.674 61.471 62.100 0.077 0.000 1.010 11 T CB 1.976 70.878 68.868 0.055 0.000 1.022 11 T HN 0.325 nan 8.240 nan 0.000 0.466 12 I N 1.699 122.306 120.570 0.061 0.000 2.439 12 I HA 0.515 4.685 4.170 0.000 0.000 0.285 12 I C 1.084 177.225 176.117 0.040 0.000 1.021 12 I CA -0.817 60.516 61.300 0.054 0.000 1.091 12 I CB 1.538 39.566 38.000 0.047 0.000 1.242 12 I HN 1.120 nan 8.210 nan 0.000 0.439 13 G N 4.328 113.150 108.800 0.038 0.000 2.341 13 G HA2 -0.144 3.816 3.960 0.000 0.000 0.292 13 G HA3 -0.144 3.816 3.960 0.000 0.000 0.292 13 G C 1.020 175.937 174.900 0.027 0.000 1.021 13 G CA 0.801 45.919 45.100 0.029 0.000 0.905 13 G HN 1.511 nan 8.290 nan 0.000 0.508 14 G N -1.595 107.223 108.800 0.030 0.000 2.199 14 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 14 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 14 G C 0.480 175.398 174.900 0.030 0.000 0.982 14 G CA 1.037 46.153 45.100 0.027 0.000 0.632 14 G HN 1.011 nan 8.290 nan 0.000 0.529 15 K N 1.421 121.841 120.400 0.032 0.000 2.211 15 K HA 0.707 5.027 4.320 0.000 0.000 0.275 15 K C 0.707 177.331 176.600 0.041 0.000 1.024 15 K CA 0.167 56.473 56.287 0.032 0.000 0.887 15 K CB 1.056 33.573 32.500 0.028 0.000 1.084 15 K HN 0.712 nan 8.250 nan 0.000 0.463 16 A N 3.048 125.892 122.820 0.041 0.000 2.566 16 A HA 0.058 4.378 4.320 0.000 0.000 0.245 16 A C 0.450 178.063 177.584 0.049 0.000 1.056 16 A CA 0.547 52.613 52.037 0.049 0.000 0.757 16 A CB -0.016 19.011 19.000 0.044 0.000 0.979 16 A HN 0.714 nan 8.150 nan 0.000 0.508 17 S N 1.065 116.802 115.700 0.061 0.000 2.780 17 S HA 0.527 4.997 4.470 0.000 0.000 0.248 17 S C 0.629 175.267 174.600 0.063 0.000 1.036 17 S CA 0.349 58.583 58.200 0.056 0.000 1.061 17 S CB 0.045 63.280 63.200 0.058 0.000 1.037 17 S HN 2.258 nan 8.310 nan 0.000 0.584 18 G N 2.022 110.866 108.800 0.073 0.000 2.462 18 G HA2 -0.014 3.946 3.960 0.000 0.000 0.685 18 G HA3 -0.014 3.946 3.960 0.000 0.000 0.685 18 G C -1.077 173.888 174.900 0.109 0.000 1.295 18 G CA -1.089 44.054 45.100 0.072 0.000 0.941 18 G HN 0.387 nan 8.290 nan 0.000 0.554 19 R N -0.435 120.125 120.500 0.100 0.000 2.445 19 R HA 0.705 5.045 4.340 0.000 0.000 0.308 19 R C -0.296 176.084 176.300 0.133 0.000 0.961 19 R CA -0.976 55.211 56.100 0.145 0.000 0.862 19 R CB 0.793 31.147 30.300 0.089 0.000 1.144 19 R HN 0.509 nan 8.270 nan 0.000 0.447 20 I N 4.875 125.557 120.570 0.187 0.000 2.315 20 I HA 0.230 4.401 4.170 0.000 0.000 0.291 20 I C -0.468 175.695 176.117 0.077 0.000 1.006 20 I CA -0.869 60.503 61.300 0.121 0.000 1.265 20 I CB 1.769 39.863 38.000 0.157 0.000 1.387 20 I HN 0.299 nan 8.210 nan 0.000 0.475 21 V N 7.724 127.658 119.914 0.033 0.000 2.398 21 V HA 0.469 4.590 4.120 0.000 0.000 0.286 21 V C 0.052 176.119 176.094 -0.046 0.000 1.026 21 V CA -0.418 61.897 62.300 0.024 0.000 0.868 21 V CB 1.671 33.512 31.823 0.029 0.000 0.982 21 V HN 0.667 nan 8.190 nan 0.000 0.443 22 M N 3.731 123.285 119.600 -0.077 0.000 2.465 22 M HA 0.497 4.978 4.480 0.000 0.000 0.316 22 M C -0.428 175.806 176.300 -0.110 0.000 1.121 22 M CA -0.297 54.917 55.300 -0.144 0.000 0.934 22 M CB 2.378 34.834 32.600 -0.239 0.000 1.692 22 M HN 0.666 nan 8.290 nan 0.000 0.444 23 E N 3.257 123.364 120.200 -0.155 0.000 2.175 23 E HA 0.562 4.912 4.350 0.000 0.000 0.278 23 E C -1.687 174.754 176.600 -0.266 0.000 0.969 23 E CA -0.474 55.851 56.400 -0.124 0.000 0.796 23 E CB 1.063 30.731 29.700 -0.053 0.000 1.104 23 E HN 0.617 nan 8.360 nan 0.000 0.395 24 L N 3.639 124.771 121.223 -0.151 0.000 2.344 24 L HA 0.302 4.642 4.340 0.000 0.000 0.272 24 L C -0.581 176.255 176.870 -0.057 0.000 1.035 24 L CA -1.152 53.567 54.840 -0.201 0.000 0.807 24 L CB 0.772 42.846 42.059 0.024 0.000 1.237 24 L HN 0.634 nan 8.230 nan 0.000 0.442 25 Y N 0.433 120.756 120.300 0.039 0.000 2.767 25 Y HA 0.101 4.652 4.550 0.000 0.000 0.354 25 Y C 0.759 176.693 175.900 0.056 0.000 1.292 25 Y CA -1.130 56.989 58.100 0.032 0.000 1.749 25 Y CB -0.992 37.477 38.460 0.016 0.000 1.841 25 Y HN 0.550 nan 8.280 nan 0.000 0.454 26 D N -0.011 120.501 120.400 0.185 0.000 2.218 26 D HA -0.190 4.450 4.640 0.000 0.000 0.204 26 D C 1.591 177.950 176.300 0.099 0.000 0.976 26 D CA 1.678 55.753 54.000 0.124 0.000 0.853 26 D CB 0.066 40.920 40.800 0.090 0.000 0.939 26 D HN 0.490 nan 8.370 nan 0.000 0.481 27 D N 0.150 120.608 120.400 0.097 0.000 2.224 27 D HA -0.092 4.548 4.640 0.000 0.000 0.205 27 D C 1.814 178.142 176.300 0.048 0.000 0.965 27 D CA 0.535 54.569 54.000 0.057 0.000 0.852 27 D CB -0.346 40.477 40.800 0.037 0.000 0.947 27 D HN 0.211 nan 8.370 nan 0.000 0.494 28 V N 0.170 120.129 119.914 0.075 0.000 2.788 28 V HA 0.030 4.150 4.120 0.000 0.000 0.241 28 V C 1.229 177.365 176.094 0.070 0.000 1.083 28 V CA 0.859 63.190 62.300 0.052 0.000 1.103 28 V CB 0.649 32.490 31.823 0.030 0.000 0.800 28 V HN 0.251 nan 8.190 nan 0.000 0.476 29 V N -2.101 117.882 119.914 0.115 0.000 2.464 29 V HA 0.409 4.529 4.120 0.000 0.000 0.255 29 V C -1.815 174.341 176.094 0.102 0.000 0.946 29 V CA -1.318 61.043 62.300 0.103 0.000 0.988 29 V CB 0.640 32.543 31.823 0.134 0.000 1.210 29 V HN 0.165 nan 8.190 nan 0.000 0.523 30 P HA -0.189 nan 4.420 nan 0.000 0.215 30 P C 1.505 178.839 177.300 0.056 0.000 1.153 30 P CA 1.596 64.733 63.100 0.061 0.000 0.853 30 P CB 0.552 32.274 31.700 0.036 0.000 0.788 31 K N -0.748 119.674 120.400 0.036 0.000 2.097 31 K HA -0.062 4.259 4.320 0.000 0.000 0.205 31 K C 1.926 178.569 176.600 0.071 0.000 1.050 31 K CA 1.578 57.869 56.287 0.007 0.000 0.938 31 K CB -0.278 32.163 32.500 -0.098 0.000 0.718 31 K HN 0.034 nan 8.250 nan 0.000 0.442 32 T N 0.493 115.122 114.554 0.125 0.000 2.851 32 T HA -0.019 4.331 4.350 0.000 0.000 0.262 32 T C 1.849 176.534 174.700 -0.025 0.000 1.043 32 T CA 1.087 63.267 62.100 0.132 0.000 1.140 32 T CB -0.165 68.755 68.868 0.086 0.000 0.872 32 T HN 0.339 nan 8.240 nan 0.000 0.446 33 A N 1.428 124.284 122.820 0.060 0.000 1.933 33 A HA 0.126 4.446 4.320 0.000 0.000 0.218 33 A C 2.571 180.229 177.584 0.124 0.000 1.175 33 A CA 1.800 53.921 52.037 0.140 0.000 0.628 33 A CB -1.292 17.810 19.000 0.170 0.000 0.814 33 A HN 0.505 nan 8.150 nan 0.000 0.444 34 G N 0.058 108.904 108.800 0.077 0.000 2.402 34 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 34 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 34 G C 1.479 176.361 174.900 -0.029 0.000 1.162 34 G CA 1.257 46.380 45.100 0.040 0.000 0.777 34 G HN 0.618 nan 8.290 nan 0.000 0.539 35 N N 0.044 118.708 118.700 -0.060 0.000 2.069 35 N HA -0.155 4.585 4.740 0.000 0.000 0.191 35 N C 1.843 177.310 175.510 -0.073 0.000 1.031 35 N CA 1.411 54.344 53.050 -0.195 0.000 0.852 35 N CB -0.445 37.936 38.487 -0.177 0.000 1.018 35 N HN 0.252 nan 8.380 nan 0.000 0.423 36 F N 1.392 121.287 119.950 -0.092 0.000 2.102 36 F HA -0.030 4.497 4.527 0.000 0.000 0.298 36 F C 2.613 178.428 175.800 0.025 0.000 1.105 36 F CA 1.391 59.413 58.000 0.037 0.000 1.239 36 F CB -0.361 38.714 39.000 0.126 0.000 0.991 36 F HN 0.024 nan 8.300 nan 0.000 0.474 37 R N 0.326 120.900 120.500 0.123 0.000 2.083 37 R HA -0.186 4.154 4.340 0.000 0.000 0.237 37 R C 2.292 178.519 176.300 -0.123 0.000 1.137 37 R CA 1.529 57.640 56.100 0.019 0.000 0.951 37 R CB -0.747 29.584 30.300 0.052 0.000 0.851 37 R HN 0.353 nan 8.270 nan 0.000 0.434 38 A N 0.818 123.542 122.820 -0.161 0.000 2.015 38 A HA -0.075 4.245 4.320 0.000 0.000 0.219 38 A C 2.148 179.533 177.584 -0.332 0.000 1.163 38 A CA 0.983 52.883 52.037 -0.229 0.000 0.646 38 A CB -0.328 18.528 19.000 -0.241 0.000 0.806 38 A HN 0.358 nan 8.150 nan 0.000 0.448 39 L N -1.242 119.716 121.223 -0.443 0.000 2.313 39 L HA -0.136 4.204 4.340 0.000 0.000 0.214 39 L C 2.342 178.854 176.870 -0.596 0.000 1.119 39 L CA 0.405 54.815 54.840 -0.717 0.000 0.809 39 L CB -0.448 40.897 42.059 -1.190 0.000 0.933 39 L HN 0.457 nan 8.230 nan 0.000 0.449 40 C N -0.533 118.549 119.300 -0.363 0.000 2.457 40 C HA -0.105 4.355 4.460 0.000 0.000 0.278 40 C C 2.989 177.943 174.990 -0.060 0.000 1.309 40 C CA 1.436 60.382 59.018 -0.119 0.000 1.735 40 C CB -0.766 26.892 27.740 -0.138 0.000 1.992 40 C HN 0.645 nan 8.230 nan 0.000 0.493 41 T N -2.536 111.922 114.554 -0.160 0.000 3.054 41 T HA 0.258 4.609 4.350 0.000 0.000 0.259 41 T C 1.639 176.059 174.700 -0.466 0.000 1.092 41 T CA 1.390 63.374 62.100 -0.193 0.000 1.121 41 T CB -0.262 68.509 68.868 -0.163 0.000 0.912 41 T HN 0.890 nan 8.240 nan 0.000 0.489 42 G N 2.412 110.837 108.800 -0.625 0.000 2.155 42 G HA2 -0.363 3.598 3.960 0.000 0.000 0.257 42 G HA3 -0.363 3.598 3.960 0.000 0.000 0.257 42 G C 0.682 175.280 174.900 -0.504 0.000 0.983 42 G CA 0.671 45.233 45.100 -0.897 0.000 0.676 42 G HN 0.813 nan 8.290 nan 0.000 0.528 43 E N -0.250 119.739 120.200 -0.351 0.000 2.333 43 E HA -0.088 4.263 4.350 0.000 0.000 0.198 43 E C 1.445 177.919 176.600 -0.211 0.000 1.007 43 E CA 1.158 57.413 56.400 -0.241 0.000 0.845 43 E CB -0.316 29.275 29.700 -0.181 0.000 0.766 43 E HN 0.576 nan 8.360 nan 0.000 0.507 44 N N 0.617 119.176 118.700 -0.235 0.000 2.313 44 N HA 0.152 4.892 4.740 0.000 0.000 0.207 44 N C 0.580 175.980 175.510 -0.183 0.000 1.141 44 N CA 0.267 53.202 53.050 -0.193 0.000 0.830 44 N CB 0.994 39.360 38.487 -0.203 0.000 1.008 44 N HN 0.387 nan 8.380 nan 0.000 0.481 45 G N 1.273 109.947 108.800 -0.210 0.000 2.574 45 G HA2 -0.314 3.646 3.960 0.000 0.000 0.286 45 G HA3 -0.314 3.646 3.960 0.000 0.000 0.286 45 G C -0.191 174.613 174.900 -0.160 0.000 1.212 45 G CA -0.401 44.594 45.100 -0.175 0.000 0.979 45 G HN 0.120 nan 8.290 nan 0.000 0.557 46 I N 3.113 123.617 120.570 -0.111 0.000 2.441 46 I HA 0.466 4.636 4.170 0.000 0.000 0.287 46 I C 1.534 177.612 176.117 -0.064 0.000 1.049 46 I CA 0.827 62.078 61.300 -0.081 0.000 1.381 46 I CB 0.012 37.980 38.000 -0.054 0.000 1.409 46 I HN 0.841 nan 8.210 nan 0.000 0.523 47 G N 4.964 113.739 108.800 -0.041 0.000 2.535 47 G HA2 0.277 4.237 3.960 0.000 0.000 0.303 47 G HA3 0.277 4.237 3.960 0.000 0.000 0.303 47 G C 0.740 175.647 174.900 0.011 0.000 1.237 47 G CA -0.333 44.762 45.100 -0.009 0.000 0.986 47 G HN 0.473 nan 8.290 nan 0.000 0.494 48 K N 0.044 120.458 120.400 0.023 0.000 2.211 48 K HA -0.103 4.218 4.320 0.000 0.000 0.204 48 K C 2.751 179.368 176.600 0.028 0.000 1.047 48 K CA 1.416 57.717 56.287 0.022 0.000 0.935 48 K CB -0.486 32.031 32.500 0.028 0.000 0.728 48 K HN 0.487 nan 8.250 nan 0.000 0.452 49 S N -1.099 114.628 115.700 0.044 0.000 2.515 49 S HA 0.037 4.507 4.470 0.000 0.000 0.231 49 S C 1.546 176.167 174.600 0.036 0.000 0.987 49 S CA 0.934 59.161 58.200 0.046 0.000 0.936 49 S CB -0.174 63.069 63.200 0.070 0.000 0.766 49 S HN 0.409 nan 8.310 nan 0.000 0.528 50 G N 0.691 109.507 108.800 0.027 0.000 2.175 50 G HA2 -0.200 3.761 3.960 0.000 0.000 0.244 50 G HA3 -0.200 3.761 3.960 0.000 0.000 0.244 50 G C -0.032 174.877 174.900 0.014 0.000 0.982 50 G CA 0.287 45.395 45.100 0.014 0.000 0.641 50 G HN 0.567 nan 8.290 nan 0.000 0.527 51 K N 0.644 121.065 120.400 0.036 0.000 2.156 51 K HA 0.546 4.867 4.320 0.000 0.000 0.250 51 K C -2.802 173.786 176.600 -0.019 0.000 0.955 51 K CA -2.219 54.089 56.287 0.034 0.000 0.855 51 K CB 1.409 33.974 32.500 0.108 0.000 1.101 51 K HN -0.032 nan 8.250 nan 0.000 0.434 52 P HA 0.056 nan 4.420 nan 0.000 0.264 52 P C -0.238 176.795 177.300 -0.444 0.000 1.193 52 P CA 0.081 63.067 63.100 -0.191 0.000 0.763 52 P CB 0.283 31.898 31.700 -0.141 0.000 0.810 53 L N 4.249 125.206 121.223 -0.443 0.000 2.416 53 L HA 0.176 4.516 4.340 0.000 0.000 0.243 53 L C 0.663 177.085 176.870 -0.747 0.000 1.373 53 L CA 0.424 54.874 54.840 -0.651 0.000 1.227 53 L CB -1.167 40.699 42.059 -0.322 0.000 1.428 53 L HN 0.517 nan 8.230 nan 0.000 0.425 54 H N -0.223 118.109 119.070 -1.230 0.000 3.087 54 H HA 0.138 4.694 4.556 0.000 0.000 0.348 54 H C -0.076 174.864 175.328 -0.647 0.000 1.092 54 H CA -0.784 54.790 56.048 -0.789 0.000 1.285 54 H CB 1.396 30.877 29.762 -0.469 0.000 1.875 54 H HN 0.139 nan 8.280 nan 0.000 0.512 55 F N 2.144 121.904 119.950 -0.316 0.000 2.661 55 F HA 0.030 4.557 4.527 0.000 0.000 0.298 55 F C 1.406 176.942 175.800 -0.440 0.000 1.137 55 F CA 0.386 58.229 58.000 -0.262 0.000 1.454 55 F CB -0.229 38.615 39.000 -0.261 0.000 1.103 55 F HN 0.285 nan 8.300 nan 0.000 0.577 56 K N 0.101 120.119 120.400 -0.637 0.000 2.412 56 K HA 0.328 4.648 4.320 0.000 0.000 0.281 56 K C 1.290 177.714 176.600 -0.294 0.000 1.027 56 K CA 0.951 56.914 56.287 -0.541 0.000 0.989 56 K CB 0.118 32.134 32.500 -0.806 0.000 0.935 56 K HN 0.339 nan 8.250 nan 0.000 0.475 57 G N 2.248 110.939 108.800 -0.182 0.000 2.205 57 G HA2 -0.329 3.632 3.960 0.000 0.000 0.261 57 G HA3 -0.329 3.632 3.960 0.000 0.000 0.261 57 G C 0.092 174.943 174.900 -0.081 0.000 0.980 57 G CA 0.508 45.545 45.100 -0.105 0.000 0.632 57 G HN 0.872 nan 8.290 nan 0.000 0.533 58 S N -0.594 115.051 115.700 -0.091 0.000 2.655 58 S HA 0.788 5.259 4.470 0.000 0.000 0.265 58 S C 0.062 174.562 174.600 -0.166 0.000 1.240 58 S CA 0.116 58.281 58.200 -0.058 0.000 0.986 58 S CB 1.955 65.188 63.200 0.055 0.000 0.985 58 S HN 0.539 nan 8.310 nan 0.000 0.562 59 K N -0.726 119.583 120.400 -0.152 0.000 2.352 59 K HA 0.491 4.811 4.320 0.000 0.000 0.240 59 K C -1.465 174.962 176.600 -0.287 0.000 1.017 59 K CA -0.636 55.543 56.287 -0.181 0.000 0.851 59 K CB 0.950 33.436 32.500 -0.024 0.000 1.261 59 K HN 0.522 nan 8.250 nan 0.000 0.451 60 F N 3.407 123.319 119.950 -0.064 0.000 2.423 60 F HA 0.093 4.620 4.527 0.000 0.000 0.356 60 F C 1.736 177.456 175.800 -0.134 0.000 1.170 60 F CA -0.185 57.727 58.000 -0.145 0.000 1.163 60 F CB 0.114 39.027 39.000 -0.145 0.000 1.318 60 F HN 0.626 nan 8.300 nan 0.000 0.569 61 H N 1.841 120.914 119.070 0.006 0.000 2.529 61 H HA 0.127 4.683 4.556 0.000 0.000 0.277 61 H C 0.424 175.752 175.328 0.000 0.000 0.999 61 H CA 0.226 56.271 56.048 -0.006 0.000 1.256 61 H CB 0.371 30.111 29.762 -0.037 0.000 1.402 61 H HN 0.473 nan 8.280 nan 0.000 0.566 62 R N 0.905 121.106 120.500 -0.498 0.000 2.500 62 R HA 0.500 4.840 4.340 0.000 0.000 0.299 62 R C -1.796 174.359 176.300 -0.241 0.000 1.038 62 R CA -0.463 55.446 56.100 -0.318 0.000 0.903 62 R CB 1.069 31.145 30.300 -0.374 0.000 1.177 62 R HN 0.126 nan 8.270 nan 0.000 0.455 63 I N 6.606 127.096 120.570 -0.134 0.000 2.497 63 I HA 0.370 4.540 4.170 0.000 0.000 0.284 63 I C -0.603 175.476 176.117 -0.064 0.000 1.060 63 I CA -0.624 60.609 61.300 -0.111 0.000 1.071 63 I CB 2.074 40.025 38.000 -0.081 0.000 1.216 63 I HN 0.483 nan 8.210 nan 0.000 0.442 64 I N 7.839 128.377 120.570 -0.054 0.000 2.382 64 I HA 0.370 4.540 4.170 0.000 0.000 0.286 64 I C -2.264 173.901 176.117 0.081 0.000 1.002 64 I CA -2.121 59.202 61.300 0.038 0.000 1.135 64 I CB 1.850 39.924 38.000 0.123 0.000 1.288 64 I HN 0.202 nan 8.210 nan 0.000 0.448 65 P HA 0.015 nan 4.420 nan 0.000 0.266 65 P C -0.280 177.083 177.300 0.104 0.000 1.195 65 P CA 0.271 63.407 63.100 0.060 0.000 0.768 65 P CB 0.299 32.021 31.700 0.036 0.000 0.838 66 N N 0.034 118.796 118.700 0.103 0.000 2.741 66 N HA -0.218 4.522 4.740 0.000 0.000 0.250 66 N C -0.213 175.433 175.510 0.227 0.000 1.115 66 N CA 0.749 53.872 53.050 0.122 0.000 0.724 66 N CB -1.173 37.358 38.487 0.073 0.000 1.090 66 N HN 0.429 nan 8.380 nan 0.000 0.558 67 F N -0.035 119.944 119.950 0.048 0.000 1.879 67 F HA 0.448 4.975 4.527 0.000 0.000 0.225 67 F C -0.155 175.661 175.800 0.026 0.000 1.249 67 F CA 1.187 59.226 58.000 0.067 0.000 1.298 67 F CB 0.060 39.091 39.000 0.051 0.000 1.910 67 F HN 0.011 nan 8.300 nan 0.000 0.214 68 M N 1.283 120.890 119.600 0.012 0.000 2.853 68 M HA 0.435 4.916 4.480 0.000 0.000 0.273 68 M C -1.831 174.363 176.300 -0.177 0.000 1.128 68 M CA -0.845 54.383 55.300 -0.119 0.000 0.814 68 M CB 1.676 34.122 32.600 -0.258 0.000 1.667 68 M HN 0.190 nan 8.290 nan 0.000 0.519 69 I N -0.628 119.862 120.570 -0.135 0.000 2.441 69 I HA 0.813 4.984 4.170 0.000 0.000 0.295 69 I C -1.076 174.972 176.117 -0.114 0.000 0.994 69 I CA -0.520 60.661 61.300 -0.198 0.000 1.144 69 I CB 1.845 39.613 38.000 -0.387 0.000 1.314 69 I HN 0.950 nan 8.210 nan 0.000 0.445 70 Q N 4.474 124.181 119.800 -0.154 0.000 2.356 70 Q HA 0.770 5.111 4.340 0.000 0.000 0.270 70 Q C -0.994 174.806 176.000 -0.334 0.000 1.058 70 Q CA -0.642 55.017 55.803 -0.239 0.000 0.802 70 Q CB 2.394 30.951 28.738 -0.302 0.000 1.303 70 Q HN 1.071 nan 8.270 nan 0.000 0.444 71 G N 0.047 108.480 108.800 -0.613 0.000 3.058 71 G HA2 0.621 4.582 3.960 0.000 0.000 0.282 71 G HA3 0.621 4.582 3.960 0.000 0.000 0.282 71 G C 0.197 174.849 174.900 -0.413 0.000 1.248 71 G CA -0.251 44.515 45.100 -0.556 0.000 0.822 71 G HN 1.228 nan 8.290 nan 0.000 0.579 72 G N -0.770 107.994 108.800 -0.061 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 0.150 175.102 174.900 0.086 0.000 0.986 72 G CA 0.682 46.021 45.100 0.398 0.000 0.643 72 G HN 0.910 nan 8.290 nan 0.000 0.522 73 D N 1.052 121.431 120.400 -0.034 0.000 2.522 73 D HA 0.440 5.080 4.640 0.000 0.000 0.218 73 D C 1.408 177.620 176.300 -0.147 0.000 1.149 73 D CA -1.002 52.859 54.000 -0.232 0.000 0.981 73 D CB -0.801 39.806 40.800 -0.322 0.000 1.041 73 D HN 0.322 nan 8.370 nan 0.000 0.518 74 F N 0.655 120.642 119.950 0.062 0.000 2.773 74 F HA 0.182 4.709 4.527 0.001 0.000 0.304 74 F C 1.647 177.447 175.800 0.000 0.000 1.129 74 F CA 0.137 58.152 58.000 0.025 0.000 1.378 74 F CB -0.674 38.351 39.000 0.041 0.000 1.095 74 F HN 0.142 nan 8.300 nan 0.000 0.565 75 T N -3.477 111.067 114.554 -0.017 0.000 2.999 75 T HA 0.261 4.611 4.350 0.000 0.000 0.247 75 T C 1.718 176.410 174.700 -0.014 0.000 1.012 75 T CA 0.056 62.181 62.100 0.043 0.000 1.048 75 T CB 0.126 69.005 68.868 0.019 0.000 1.020 75 T HN 0.112 nan 8.240 nan 0.000 0.478 76 R N 0.574 121.029 120.500 -0.074 0.000 2.369 76 R HA 0.511 4.851 4.340 0.000 0.000 0.210 76 R C 1.782 178.026 176.300 -0.093 0.000 0.881 76 R CA 0.330 56.386 56.100 -0.073 0.000 1.031 76 R CB -0.228 30.019 30.300 -0.088 0.000 1.184 76 R HN 0.546 nan 8.270 nan 0.000 0.581 77 G N 2.019 110.739 108.800 -0.133 0.000 2.168 77 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 77 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 77 G C 0.143 174.905 174.900 -0.230 0.000 0.997 77 G CA 0.873 45.888 45.100 -0.141 0.000 0.708 77 G HN 0.500 nan 8.290 nan 0.000 0.520 78 N N -1.690 116.807 118.700 -0.339 0.000 2.116 78 N HA 0.432 5.172 4.740 0.000 0.000 0.230 78 N C 1.424 176.695 175.510 -0.399 0.000 1.326 78 N CA 0.936 53.809 53.050 -0.294 0.000 0.867 78 N CB 0.138 38.553 38.487 -0.120 0.000 1.174 78 N HN 1.470 nan 8.380 nan 0.000 0.506 79 G N -0.021 108.377 108.800 -0.670 0.000 2.213 79 G HA2 -0.335 3.626 3.960 0.000 0.000 0.226 79 G HA3 -0.335 3.626 3.960 0.000 0.000 0.226 79 G C 0.956 175.773 174.900 -0.139 0.000 0.992 79 G CA 0.707 45.612 45.100 -0.324 0.000 0.632 79 G HN 0.711 nan 8.290 nan 0.000 0.511 80 T N -1.440 113.028 114.554 -0.143 0.000 3.044 80 T HA 0.561 4.911 4.350 0.000 0.000 0.250 80 T C 1.463 176.116 174.700 -0.079 0.000 1.081 80 T CA 1.295 63.349 62.100 -0.077 0.000 1.040 80 T CB 0.826 69.660 68.868 -0.056 0.000 0.962 80 T HN 1.351 nan 8.240 nan 0.000 0.506 81 G N 0.002 108.727 108.800 -0.124 0.000 3.175 81 G HA2 0.650 4.610 3.960 0.000 0.000 0.153 81 G HA3 0.650 4.610 3.960 0.000 0.000 0.153 81 G C 0.256 175.056 174.900 -0.167 0.000 1.216 81 G CA -0.424 44.603 45.100 -0.121 0.000 0.943 81 G HN 1.125 nan 8.290 nan 0.000 0.611 82 G N -1.389 107.247 108.800 -0.273 0.000 2.662 82 G HA2 0.368 4.328 3.960 0.000 0.000 0.686 82 G HA3 0.368 4.328 3.960 0.000 0.000 0.686 82 G C -0.639 174.117 174.900 -0.241 0.000 1.271 82 G CA 0.333 45.156 45.100 -0.461 0.000 0.816 82 G HN 1.150 nan 8.290 nan 0.000 0.608 83 E N -0.513 119.565 120.200 -0.203 0.000 2.388 83 E HA 0.557 4.907 4.350 0.000 0.000 0.289 83 E C 0.372 177.067 176.600 0.158 0.000 0.944 83 E CA -0.104 56.329 56.400 0.056 0.000 0.792 83 E CB 1.208 30.977 29.700 0.115 0.000 1.239 83 E HN 1.427 nan 8.360 nan 0.000 0.412 84 S N 3.596 119.398 115.700 0.170 0.000 2.608 84 S HA 0.167 4.637 4.470 0.000 0.000 0.261 84 S C 1.679 176.230 174.600 -0.083 0.000 1.314 84 S CA -0.167 58.098 58.200 0.109 0.000 0.992 84 S CB 0.365 63.720 63.200 0.258 0.000 0.935 84 S HN 0.680 nan 8.310 nan 0.000 0.564 85 I N -2.127 118.217 120.570 -0.377 0.000 2.756 85 I HA -0.047 4.124 4.170 0.000 0.000 0.262 85 I C 1.219 177.079 176.117 -0.429 0.000 1.225 85 I CA 1.009 62.040 61.300 -0.448 0.000 1.472 85 I CB -0.624 37.021 38.000 -0.591 0.000 1.094 85 I HN 0.584 nan 8.210 nan 0.000 0.454 86 Y N 2.362 122.595 120.300 -0.112 0.000 2.516 86 Y HA 0.296 4.846 4.550 0.000 0.000 0.291 86 Y C 2.117 178.004 175.900 -0.021 0.000 1.131 86 Y CA 0.445 58.486 58.100 -0.099 0.000 1.281 86 Y CB -0.184 38.172 38.460 -0.174 0.000 1.013 86 Y HN 0.431 nan 8.280 nan 0.000 0.554 87 G N -1.365 107.497 108.800 0.105 0.000 2.370 87 G HA2 -0.140 3.820 3.960 0.000 0.000 0.174 87 G HA3 -0.140 3.820 3.960 0.000 0.000 0.174 87 G C 0.537 175.496 174.900 0.099 0.000 1.002 87 G CA 0.353 45.505 45.100 0.086 0.000 0.730 87 G HN 0.325 nan 8.290 nan 0.000 0.497 88 E N -2.038 118.245 120.200 0.138 0.000 1.813 88 E HA 0.082 4.433 4.350 0.000 0.000 0.256 88 E C -0.717 175.987 176.600 0.172 0.000 1.062 88 E CA 0.099 56.575 56.400 0.126 0.000 1.754 88 E CB -0.079 29.674 29.700 0.089 0.000 3.730 88 E HN 0.083 nan 8.360 nan 0.000 0.961 89 K N 0.362 120.883 120.400 0.202 0.000 2.502 89 K HA 0.519 4.839 4.320 0.000 0.000 0.257 89 K C -1.187 175.601 176.600 0.313 0.000 0.938 89 K CA -0.575 55.840 56.287 0.214 0.000 0.819 89 K CB 1.612 34.172 32.500 0.101 0.000 1.333 89 K HN 0.222 nan 8.250 nan 0.000 0.434 90 F N -0.772 119.226 119.950 0.080 0.000 2.643 90 F HA 0.770 5.297 4.527 0.000 0.000 0.314 90 F C -2.864 172.944 175.800 0.013 0.000 1.096 90 F CA -2.825 55.197 58.000 0.036 0.000 0.953 90 F CB 1.098 40.119 39.000 0.035 0.000 1.345 90 F HN 0.185 nan 8.300 nan 0.000 0.468 91 P HA 0.170 nan 4.420 nan 0.000 0.276 91 P C -1.123 176.080 177.300 -0.162 0.000 1.252 91 P CA -0.267 62.793 63.100 -0.068 0.000 0.802 91 P CB 0.592 32.292 31.700 -0.000 0.000 1.035 92 D N 1.316 121.614 120.400 -0.169 0.000 2.434 92 D HA -0.060 4.580 4.640 0.000 0.000 0.252 92 D C 1.102 177.261 176.300 -0.235 0.000 1.185 92 D CA 0.475 54.317 54.000 -0.262 0.000 0.886 92 D CB 0.648 41.277 40.800 -0.286 0.000 1.148 92 D HN 0.540 nan 8.370 nan 0.000 0.483 93 E N 2.484 122.560 120.200 -0.207 0.000 2.051 93 E HA -0.169 4.181 4.350 0.000 0.000 0.189 93 E C 0.094 176.592 176.600 -0.170 0.000 0.979 93 E CA 0.766 57.100 56.400 -0.110 0.000 0.803 93 E CB 0.345 30.037 29.700 -0.013 0.000 0.761 93 E HN 0.649 nan 8.360 nan 0.000 0.451 94 N N -2.975 115.539 118.700 -0.310 0.000 3.501 94 N HA 0.069 4.809 4.740 0.000 0.000 0.235 94 N C -1.363 173.858 175.510 -0.481 0.000 1.442 94 N CA -0.641 52.230 53.050 -0.299 0.000 0.872 94 N CB -0.117 38.318 38.487 -0.087 0.000 1.414 94 N HN -0.060 nan 8.380 nan 0.000 0.485 95 F N -0.257 119.725 119.950 0.053 0.000 2.805 95 F HA 0.512 5.039 4.527 0.000 0.000 0.317 95 F C 1.754 177.580 175.800 0.043 0.000 1.146 95 F CA -0.678 57.359 58.000 0.060 0.000 1.265 95 F CB 0.385 39.424 39.000 0.065 0.000 0.992 95 F HN 0.554 nan 8.300 nan 0.000 0.511 96 K N 0.432 120.912 120.400 0.133 0.000 2.032 96 K HA -0.109 4.211 4.320 0.000 0.000 0.209 96 K C 0.558 177.191 176.600 0.056 0.000 1.048 96 K CA 1.228 57.561 56.287 0.075 0.000 0.927 96 K CB 0.139 32.656 32.500 0.027 0.000 0.712 96 K HN 0.161 nan 8.250 nan 0.000 0.441 97 E N 1.436 121.668 120.200 0.053 0.000 2.301 97 E HA 0.118 4.469 4.350 0.000 0.000 0.275 97 E C -0.290 176.321 176.600 0.019 0.000 1.030 97 E CA -0.128 56.278 56.400 0.010 0.000 0.852 97 E CB 1.431 31.147 29.700 0.026 0.000 1.060 97 E HN -0.027 nan 8.360 nan 0.000 0.401 98 K N 0.956 121.347 120.400 -0.015 0.000 2.238 98 K HA 0.362 4.683 4.320 0.000 0.000 0.239 98 K C -0.572 175.973 176.600 -0.092 0.000 0.987 98 K CA -0.912 55.373 56.287 -0.002 0.000 0.857 98 K CB 0.510 33.040 32.500 0.049 0.000 1.154 98 K HN 0.396 nan 8.250 nan 0.000 0.439 99 H N 0.487 119.565 119.070 0.014 0.000 3.067 99 H HA 0.088 4.644 4.556 0.000 0.000 0.265 99 H C 0.688 175.997 175.328 -0.032 0.000 1.234 99 H CA 0.172 56.205 56.048 -0.025 0.000 1.452 99 H CB -0.001 29.720 29.762 -0.067 0.000 1.527 99 H HN 0.569 nan 8.280 nan 0.000 0.486 100 T N -0.361 114.220 114.554 0.046 0.000 3.044 100 T HA 0.404 4.755 4.350 0.000 0.000 0.250 100 T C 1.068 175.787 174.700 0.032 0.000 1.081 100 T CA 0.181 62.301 62.100 0.034 0.000 1.040 100 T CB 0.590 69.466 68.868 0.014 0.000 0.962 100 T HN 0.649 nan 8.240 nan 0.000 0.506 101 G N 1.075 109.894 108.800 0.032 0.000 2.324 101 G HA2 0.444 4.404 3.960 0.000 0.000 0.293 101 G HA3 0.444 4.404 3.960 0.000 0.000 0.293 101 G C -3.363 171.554 174.900 0.027 0.000 1.297 101 G CA -1.139 43.979 45.100 0.031 0.000 0.853 101 G HN -0.029 nan 8.290 nan 0.000 0.535 102 P HA 0.375 nan 4.420 nan 0.000 0.267 102 P C 1.035 178.330 177.300 -0.007 0.000 1.200 102 P CA 2.160 65.272 63.100 0.019 0.000 0.772 102 P CB 0.988 32.698 31.700 0.018 0.000 0.855 103 G N 0.603 109.388 108.800 -0.025 0.000 2.234 103 G HA2 -0.223 3.737 3.960 0.000 0.000 0.235 103 G HA3 -0.223 3.737 3.960 0.000 0.000 0.235 103 G C 0.129 174.958 174.900 -0.118 0.000 0.997 103 G CA -0.214 44.849 45.100 -0.061 0.000 0.623 103 G HN 0.550 nan 8.290 nan 0.000 0.514 104 V N 1.934 121.785 119.914 -0.105 0.000 2.599 104 V HA 0.386 4.506 4.120 0.000 0.000 0.300 104 V C 0.636 176.539 176.094 -0.317 0.000 1.034 104 V CA 0.330 62.517 62.300 -0.188 0.000 1.115 104 V CB 1.365 33.112 31.823 -0.127 0.000 0.934 104 V HN 0.498 nan 8.190 nan 0.000 0.485 105 L N 6.247 127.151 121.223 -0.531 0.000 2.272 105 L HA 0.685 5.026 4.340 0.000 0.000 0.289 105 L C -0.073 176.199 176.870 -0.996 0.000 1.032 105 L CA 0.858 55.222 54.840 -0.793 0.000 0.810 105 L CB 1.370 42.798 42.059 -1.051 0.000 1.205 105 L HN 0.709 nan 8.230 nan 0.000 0.422 106 S N 5.066 120.289 115.700 -0.795 0.000 2.588 106 S HA 0.715 5.186 4.470 0.000 0.000 0.275 106 S C -0.823 173.766 174.600 -0.018 0.000 1.130 106 S CA -0.848 57.079 58.200 -0.456 0.000 0.855 106 S CB 1.143 63.926 63.200 -0.695 0.000 1.116 106 S HN 0.541 nan 8.310 nan 0.000 0.472 107 M N 3.162 122.996 119.600 0.390 0.000 2.180 107 M HA 0.409 4.889 4.480 0.000 0.000 0.358 107 M C 0.532 177.205 176.300 0.622 0.000 1.233 107 M CA -0.349 55.229 55.300 0.463 0.000 1.114 107 M CB 0.418 33.185 32.600 0.279 0.000 1.594 107 M HN 0.800 nan 8.290 nan 0.000 0.467 108 A N 4.599 127.772 122.820 0.589 0.000 2.386 108 A HA 0.556 4.876 4.320 0.000 0.000 0.248 108 A C 0.181 178.003 177.584 0.395 0.000 1.082 108 A CA -0.246 52.109 52.037 0.531 0.000 0.789 108 A CB 0.108 19.315 19.000 0.344 0.000 1.025 108 A HN 0.979 nan 8.150 nan 0.000 0.490 109 N N -1.939 116.974 118.700 0.354 0.000 3.106 109 N HA 0.568 5.309 4.740 0.000 0.000 0.253 109 N C -0.821 174.768 175.510 0.132 0.000 1.506 109 N CA -0.077 53.075 53.050 0.170 0.000 0.876 109 N CB 1.153 39.684 38.487 0.073 0.000 1.452 109 N HN 0.748 nan 8.380 nan 0.000 0.542 110 A N -0.831 122.030 122.820 0.068 0.000 2.749 110 A HA 0.806 5.126 4.320 0.000 0.000 0.299 110 A C 0.677 178.280 177.584 0.033 0.000 1.105 110 A CA 0.230 52.301 52.037 0.057 0.000 0.987 110 A CB -1.282 17.745 19.000 0.046 0.000 1.180 110 A HN 1.695 nan 8.150 nan 0.000 0.528 111 G N -0.201 108.606 108.800 0.012 0.000 2.408 111 G HA2 0.160 4.121 3.960 0.000 0.000 0.682 111 G HA3 0.160 4.121 3.960 0.000 0.000 0.682 111 G C -3.500 171.396 174.900 -0.007 0.000 1.303 111 G CA -0.834 44.267 45.100 0.001 0.000 0.966 111 G HN 0.105 nan 8.290 nan 0.000 0.560 112 P HA 0.231 nan 4.420 nan 0.000 0.268 112 P C 0.105 177.412 177.300 0.012 0.000 1.204 112 P CA 0.261 63.379 63.100 0.029 0.000 0.768 112 P CB 0.212 31.937 31.700 0.042 0.000 0.842 113 N N 0.458 119.157 118.700 -0.002 0.000 2.714 113 N HA -0.132 4.608 4.740 0.000 0.000 0.253 113 N C -0.219 175.258 175.510 -0.054 0.000 1.024 113 N CA 1.480 54.504 53.050 -0.043 0.000 0.726 113 N CB -1.823 36.658 38.487 -0.010 0.000 0.908 113 N HN 0.585 nan 8.380 nan 0.000 0.542 114 T N -3.862 110.649 114.554 -0.071 0.000 3.380 114 T HA 0.148 4.498 4.350 0.000 0.000 0.289 114 T C 0.217 174.871 174.700 -0.076 0.000 1.012 114 T CA -0.637 61.436 62.100 -0.044 0.000 0.944 114 T CB 0.345 69.212 68.868 -0.001 0.000 1.172 114 T HN 0.081 nan 8.240 nan 0.000 0.502 115 N N 1.390 119.941 118.700 -0.249 0.000 2.492 115 N HA 0.371 5.111 4.740 0.000 0.000 0.262 115 N C 0.666 176.130 175.510 -0.077 0.000 1.202 115 N CA 0.420 53.279 53.050 -0.318 0.000 0.926 115 N CB 1.619 39.549 38.487 -0.928 0.000 1.078 115 N HN 0.565 nan 8.380 nan 0.000 0.454 116 G N 0.380 109.252 108.800 0.120 0.000 3.054 116 G HA2 0.091 4.052 3.960 0.000 0.000 0.201 116 G HA3 0.091 4.052 3.960 0.000 0.000 0.201 116 G C 0.580 175.661 174.900 0.302 0.000 1.694 116 G CA -0.063 45.169 45.100 0.219 0.000 0.742 116 G HN 0.520 nan 8.290 nan 0.000 0.790 117 S N -0.853 114.986 115.700 0.231 0.000 2.549 117 S HA 0.271 4.741 4.470 0.000 0.000 0.225 117 S C 0.699 175.637 174.600 0.564 0.000 1.039 117 S CA -0.172 58.248 58.200 0.367 0.000 0.942 117 S CB 0.208 63.513 63.200 0.175 0.000 0.881 117 S HN 0.415 nan 8.310 nan 0.000 0.503 118 Q N 1.314 121.331 119.800 0.361 0.000 2.352 118 Q HA 0.527 4.867 4.340 0.000 0.000 0.260 118 Q C -0.818 175.490 176.000 0.513 0.000 0.976 118 Q CA -0.137 55.886 55.803 0.366 0.000 0.881 118 Q CB 0.608 29.468 28.738 0.203 0.000 1.235 118 Q HN 0.642 nan 8.270 nan 0.000 0.419 119 F N -0.001 120.163 119.950 0.357 0.000 2.685 119 F HA 0.779 5.306 4.527 0.000 0.000 0.315 119 F C -1.484 174.538 175.800 0.369 0.000 1.126 119 F CA -1.714 56.517 58.000 0.385 0.000 0.950 119 F CB 1.061 40.352 39.000 0.485 0.000 1.360 119 F HN 0.400 nan 8.300 nan 0.000 0.469 120 F N -0.157 119.913 119.950 0.200 0.000 2.599 120 F HA 0.818 5.345 4.527 0.001 0.000 0.311 120 F C -2.108 173.754 175.800 0.104 0.000 1.076 120 F CA -1.828 56.160 58.000 -0.019 0.000 0.937 120 F CB 1.611 40.512 39.000 -0.164 0.000 1.282 120 F HN 0.575 nan 8.300 nan 0.000 0.460 121 L N 2.895 124.225 121.223 0.178 0.000 2.280 121 L HA 0.478 4.818 4.340 0.000 0.000 0.287 121 L C -0.715 176.208 176.870 0.088 0.000 1.023 121 L CA -0.673 54.204 54.840 0.061 0.000 0.819 121 L CB 1.335 43.441 42.059 0.079 0.000 1.212 121 L HN 0.818 nan 8.230 nan 0.000 0.420 122 C N 1.311 120.663 119.300 0.087 0.000 2.601 122 C HA 0.238 4.698 4.460 0.000 0.000 0.409 122 C C 1.745 176.779 174.990 0.074 0.000 1.293 122 C CA -0.328 58.778 59.018 0.145 0.000 2.101 122 C CB 0.692 28.530 27.740 0.163 0.000 2.639 122 C HN 0.898 nan 8.230 nan 0.000 0.592 123 T N -1.366 113.244 114.554 0.094 0.000 3.054 123 T HA 0.320 4.670 4.350 0.000 0.000 0.255 123 T C 0.136 174.886 174.700 0.083 0.000 1.035 123 T CA 0.262 62.401 62.100 0.064 0.000 0.941 123 T CB -0.393 68.504 68.868 0.049 0.000 1.026 123 T HN 0.819 nan 8.240 nan 0.000 0.533 124 V N -2.463 117.519 119.914 0.114 0.000 3.182 124 V HA 0.635 4.755 4.120 0.000 0.000 0.308 124 V C -0.828 175.313 176.094 0.077 0.000 1.240 124 V CA -1.920 60.443 62.300 0.105 0.000 1.063 124 V CB 1.895 33.807 31.823 0.148 0.000 1.076 124 V HN 0.153 nan 8.190 nan 0.000 0.446 125 K N 1.356 121.793 120.400 0.062 0.000 2.383 125 K HA 0.397 4.717 4.320 0.000 0.000 0.286 125 K C 0.281 176.823 176.600 -0.095 0.000 1.051 125 K CA 0.603 56.904 56.287 0.024 0.000 0.974 125 K CB 0.678 33.207 32.500 0.048 0.000 0.968 125 K HN 1.107 nan 8.250 nan 0.000 0.475 126 T N 1.611 115.992 114.554 -0.289 0.000 3.327 126 T HA 0.062 4.412 4.350 0.000 0.000 0.244 126 T C 0.897 175.048 174.700 -0.914 0.000 1.074 126 T CA -0.699 60.754 62.100 -1.077 0.000 1.156 126 T CB 0.374 68.668 68.868 -0.957 0.000 1.087 126 T HN 0.743 nan 8.240 nan 0.000 0.575 127 E N 1.385 121.391 120.200 -0.323 0.000 2.267 127 E HA -0.220 4.130 4.350 0.000 0.000 0.197 127 E C 1.297 177.881 176.600 -0.027 0.000 0.998 127 E CA 1.094 57.459 56.400 -0.059 0.000 0.830 127 E CB -0.721 29.025 29.700 0.077 0.000 0.751 127 E HN 0.976 nan 8.360 nan 0.000 0.491 128 W N 0.936 122.226 121.300 -0.016 0.000 2.721 128 W HA 0.173 4.833 4.660 0.000 0.000 0.245 128 W C 1.437 177.942 176.519 -0.024 0.000 1.276 128 W CA 0.049 57.377 57.345 -0.029 0.000 1.342 128 W CB -0.456 28.969 29.460 -0.059 0.000 1.135 128 W HN -0.099 nan 8.180 nan 0.000 0.654 129 L N 0.878 121.875 121.223 -0.377 0.000 2.585 129 L HA 0.127 4.468 4.340 0.000 0.000 0.226 129 L C 0.317 177.182 176.870 -0.008 0.000 1.113 129 L CA -0.186 54.504 54.840 -0.249 0.000 0.876 129 L CB -0.628 41.009 42.059 -0.704 0.000 1.072 129 L HN -0.240 nan 8.230 nan 0.000 0.468 130 D N 1.402 121.836 120.400 0.056 0.000 2.487 130 D HA 0.192 4.832 4.640 0.000 0.000 0.243 130 D C 1.286 177.559 176.300 -0.044 0.000 1.154 130 D CA 1.411 55.503 54.000 0.154 0.000 0.876 130 D CB 1.055 41.926 40.800 0.119 0.000 1.161 130 D HN 0.305 nan 8.370 nan 0.000 0.478 131 G N 2.415 111.077 108.800 -0.230 0.000 2.179 131 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 131 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 131 G C 1.116 175.239 174.900 -1.295 0.000 0.977 131 G CA 0.722 45.277 45.100 -0.909 0.000 0.641 131 G HN 0.515 nan 8.290 nan 0.000 0.533 132 K N -0.783 119.293 120.400 -0.540 0.000 2.474 132 K HA 0.275 4.595 4.320 0.000 0.000 0.202 132 K C 0.623 177.200 176.600 -0.040 0.000 1.248 132 K CA 0.194 56.320 56.287 -0.268 0.000 0.946 132 K CB 0.523 32.978 32.500 -0.075 0.000 1.102 132 K HN 0.543 nan 8.250 nan 0.000 0.541 133 H N -0.009 119.305 119.070 0.405 0.000 2.538 133 H HA 0.327 4.883 4.556 0.000 0.000 0.353 133 H C -0.947 174.766 175.328 0.641 0.000 1.109 133 H CA -0.906 55.467 56.048 0.543 0.000 1.192 133 H CB 2.152 32.254 29.762 0.568 0.000 1.555 133 H HN -0.260 nan 8.280 nan 0.000 0.518 134 V N 4.032 124.247 119.914 0.502 0.000 2.432 134 V HA 0.032 4.153 4.120 0.000 0.000 0.271 134 V C 0.465 176.730 176.094 0.284 0.000 1.046 134 V CA -0.497 61.969 62.300 0.276 0.000 0.945 134 V CB 1.109 32.932 31.823 0.001 0.000 0.992 134 V HN 0.420 nan 8.190 nan 0.000 0.471 135 V N 6.995 127.004 119.914 0.158 0.000 2.530 135 V HA 0.268 4.388 4.120 0.000 0.000 0.282 135 V C 0.417 176.613 176.094 0.170 0.000 1.048 135 V CA 0.158 62.453 62.300 -0.008 0.000 0.997 135 V CB 0.732 32.435 31.823 -0.199 0.000 0.987 135 V HN 0.942 nan 8.190 nan 0.000 0.477 136 F N 1.753 121.629 119.950 -0.122 0.000 2.936 136 F HA 0.805 5.332 4.527 0.000 0.000 0.334 136 F C 0.355 175.836 175.800 -0.531 0.000 1.170 136 F CA -0.003 57.925 58.000 -0.121 0.000 1.104 136 F CB 0.176 39.115 39.000 -0.102 0.000 1.216 136 F HN 0.630 nan 8.300 nan 0.000 0.518 137 G N 1.171 109.254 108.800 -1.195 0.000 2.340 137 G HA2 0.599 4.559 3.960 0.000 0.000 0.299 137 G HA3 0.599 4.559 3.960 0.000 0.000 0.299 137 G C -1.949 172.354 174.900 -0.996 0.000 1.291 137 G CA -0.806 43.389 45.100 -1.508 0.000 0.841 137 G HN 0.521 nan 8.290 nan 0.000 0.500 138 R N -1.533 118.554 120.500 -0.689 0.000 2.663 138 R HA 0.683 5.023 4.340 0.000 0.000 0.267 138 R C -1.434 174.709 176.300 -0.262 0.000 1.038 138 R CA -0.915 54.971 56.100 -0.356 0.000 0.886 138 R CB 1.441 31.656 30.300 -0.141 0.000 1.249 138 R HN 0.492 nan 8.270 nan 0.000 0.463 139 V N 2.419 122.225 119.914 -0.180 0.000 2.572 139 V HA 0.070 4.190 4.120 0.000 0.000 0.291 139 V C 1.159 177.208 176.094 -0.076 0.000 1.039 139 V CA 0.272 62.500 62.300 -0.121 0.000 1.055 139 V CB 1.378 33.152 31.823 -0.081 0.000 0.969 139 V HN 0.740 nan 8.190 nan 0.000 0.482 140 V N 1.009 120.889 119.914 -0.057 0.000 3.604 140 V HA 0.483 4.603 4.120 0.000 0.000 0.277 140 V C 0.403 176.487 176.094 -0.017 0.000 1.399 140 V CA 0.239 62.522 62.300 -0.029 0.000 1.034 140 V CB -0.143 31.667 31.823 -0.021 0.000 0.824 140 V HN 0.839 nan 8.190 nan 0.000 0.439 141 E N 0.060 120.251 120.200 -0.015 0.000 2.383 141 E HA 0.617 4.967 4.350 0.000 0.000 0.275 141 E C 0.369 176.972 176.600 0.005 0.000 0.918 141 E CA -0.600 55.798 56.400 -0.003 0.000 0.764 141 E CB 1.850 31.550 29.700 -0.000 0.000 1.252 141 E HN 0.391 nan 8.360 nan 0.000 0.449 142 G N 1.080 109.886 108.800 0.011 0.000 2.137 142 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 142 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 142 G C 0.537 175.447 174.900 0.015 0.000 1.002 142 G CA 0.384 45.498 45.100 0.023 0.000 0.702 142 G HN 0.439 nan 8.290 nan 0.000 0.515 143 L N 1.427 122.652 121.223 0.003 0.000 2.187 143 L HA 0.017 4.357 4.340 0.000 0.000 0.213 143 L C 2.636 179.506 176.870 -0.001 0.000 1.100 143 L CA 2.862 57.700 54.840 -0.003 0.000 0.765 143 L CB -0.283 41.772 42.059 -0.006 0.000 0.904 143 L HN 0.549 nan 8.230 nan 0.000 0.437 144 D N -1.451 118.952 120.400 0.005 0.000 2.178 144 D HA -0.172 4.468 4.640 0.000 0.000 0.201 144 D C 1.905 178.209 176.300 0.006 0.000 0.980 144 D CA 1.564 55.567 54.000 0.005 0.000 0.842 144 D CB -0.645 40.160 40.800 0.009 0.000 0.948 144 D HN 0.319 nan 8.370 nan 0.000 0.472 145 V N 1.012 120.935 119.914 0.016 0.000 2.548 145 V HA -0.176 3.944 4.120 0.000 0.000 0.249 145 V C 2.936 179.027 176.094 -0.004 0.000 1.055 145 V CA 0.850 63.164 62.300 0.024 0.000 1.065 145 V CB -0.281 31.578 31.823 0.058 0.000 0.681 145 V HN 0.090 nan 8.190 nan 0.000 0.462 146 V N -0.120 119.783 119.914 -0.017 0.000 2.343 146 V HA -0.218 3.902 4.120 0.000 0.000 0.247 146 V C 2.634 178.687 176.094 -0.068 0.000 1.051 146 V CA 1.681 63.942 62.300 -0.066 0.000 1.036 146 V CB -0.667 31.126 31.823 -0.050 0.000 0.654 146 V HN 0.469 nan 8.190 nan 0.000 0.451 147 K N 0.464 120.844 120.400 -0.034 0.000 2.097 147 K HA -0.048 4.272 4.320 0.000 0.000 0.206 147 K C 2.300 178.884 176.600 -0.026 0.000 1.049 147 K CA 1.539 57.811 56.287 -0.025 0.000 0.933 147 K CB -0.867 31.627 32.500 -0.009 0.000 0.717 147 K HN 0.477 nan 8.250 nan 0.000 0.442 148 A N 1.219 124.027 122.820 -0.020 0.000 1.877 148 A HA -0.136 4.185 4.320 0.000 0.000 0.216 148 A C 2.539 180.106 177.584 -0.027 0.000 1.186 148 A CA 1.806 53.836 52.037 -0.013 0.000 0.620 148 A CB -0.764 18.237 19.000 0.002 0.000 0.822 148 A HN 0.056 nan 8.150 nan 0.000 0.443 149 V N 0.145 120.025 119.914 -0.058 0.000 2.295 149 V HA -0.294 3.826 4.120 0.000 0.000 0.246 149 V C 2.531 178.569 176.094 -0.092 0.000 1.049 149 V CA 2.338 64.581 62.300 -0.095 0.000 1.024 149 V CB -0.827 30.855 31.823 -0.235 0.000 0.648 149 V HN 0.793 nan 8.190 nan 0.000 0.447 150 E N 0.890 121.034 120.200 -0.094 0.000 2.118 150 E HA -0.263 4.088 4.350 0.000 0.000 0.195 150 E C 2.207 178.787 176.600 -0.033 0.000 0.992 150 E CA 1.625 57.986 56.400 -0.065 0.000 0.804 150 E CB -0.170 29.503 29.700 -0.045 0.000 0.741 150 E HN 0.741 nan 8.360 nan 0.000 0.458 151 S N -0.169 115.516 115.700 -0.024 0.000 2.507 151 S HA -0.039 4.432 4.470 0.000 0.000 0.235 151 S C 1.313 175.909 174.600 -0.007 0.000 0.988 151 S CA 0.649 58.843 58.200 -0.010 0.000 0.944 151 S CB -0.086 63.111 63.200 -0.005 0.000 0.762 151 S HN 0.262 nan 8.310 nan 0.000 0.526 152 N N 1.332 120.025 118.700 -0.012 0.000 2.236 152 N HA 0.184 4.925 4.740 0.000 0.000 0.196 152 N C 0.789 176.296 175.510 -0.006 0.000 1.114 152 N CA 0.348 53.395 53.050 -0.004 0.000 0.859 152 N CB 0.591 39.080 38.487 0.002 0.000 0.982 152 N HN 0.548 nan 8.380 nan 0.000 0.493 153 G N 0.460 109.251 108.800 -0.014 0.000 2.580 153 G HA2 0.400 4.360 3.960 0.000 0.000 0.278 153 G HA3 0.400 4.360 3.960 0.000 0.000 0.278 153 G C -0.121 174.779 174.900 -0.001 0.000 1.212 153 G CA -0.132 44.960 45.100 -0.013 0.000 0.939 153 G HN 0.167 nan 8.290 nan 0.000 0.513 154 S N -1.626 114.076 115.700 0.003 0.000 2.618 154 S HA 0.322 4.793 4.470 0.000 0.000 0.277 154 S C 0.654 175.264 174.600 0.017 0.000 1.138 154 S CA -0.696 57.510 58.200 0.009 0.000 0.844 154 S CB 2.025 65.230 63.200 0.008 0.000 1.127 154 S HN 0.571 nan 8.310 nan 0.000 0.474 155 Q N 1.124 120.935 119.800 0.018 0.000 2.152 155 Q HA -0.144 4.197 4.340 0.000 0.000 0.206 155 Q C 2.126 178.141 176.000 0.025 0.000 0.985 155 Q CA 1.979 57.797 55.803 0.024 0.000 0.863 155 Q CB -0.396 28.349 28.738 0.011 0.000 0.904 155 Q HN 0.936 nan 8.270 nan 0.000 0.422 156 S N -1.201 114.509 115.700 0.017 0.000 2.507 156 S HA 0.015 4.485 4.470 0.000 0.000 0.235 156 S C 1.582 176.192 174.600 0.017 0.000 0.988 156 S CA 0.769 58.979 58.200 0.016 0.000 0.944 156 S CB 0.018 63.226 63.200 0.013 0.000 0.762 156 S HN 0.598 nan 8.310 nan 0.000 0.526 157 G N 0.323 109.130 108.800 0.012 0.000 2.253 157 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 157 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 157 G C 0.059 174.956 174.900 -0.006 0.000 0.998 157 G CA 0.297 45.394 45.100 -0.006 0.000 0.621 157 G HN 0.580 nan 8.290 nan 0.000 0.524 158 K N 2.266 122.671 120.400 0.009 0.000 2.416 158 K HA 0.488 4.808 4.320 0.000 0.000 0.283 158 K C -2.162 174.445 176.600 0.011 0.000 1.037 158 K CA -1.567 54.730 56.287 0.017 0.000 0.995 158 K CB 0.706 33.217 32.500 0.019 0.000 0.938 158 K HN 0.225 nan 8.250 nan 0.000 0.475 159 P HA -0.017 nan 4.420 nan 0.000 0.274 159 P C 0.601 177.912 177.300 0.018 0.000 1.231 159 P CA -0.496 62.613 63.100 0.016 0.000 0.790 159 P CB 0.827 32.545 31.700 0.029 0.000 0.951 160 V N -0.591 119.332 119.914 0.015 0.000 2.788 160 V HA 0.153 4.273 4.120 0.000 0.000 0.251 160 V C 0.378 176.483 176.094 0.018 0.000 1.068 160 V CA 1.322 63.631 62.300 0.015 0.000 1.090 160 V CB -0.794 31.035 31.823 0.011 0.000 0.710 160 V HN 0.331 nan 8.190 nan 0.000 0.467 161 K N 0.355 120.769 120.400 0.023 0.000 2.477 161 K HA 0.428 4.749 4.320 0.000 0.000 0.255 161 K C -1.500 175.123 176.600 0.037 0.000 0.952 161 K CA -0.863 55.440 56.287 0.027 0.000 0.826 161 K CB 1.794 34.309 32.500 0.026 0.000 1.331 161 K HN 0.020 nan 8.250 nan 0.000 0.437 162 D N 1.458 121.881 120.400 0.038 0.000 2.382 162 D HA 0.042 4.683 4.640 0.000 0.000 0.259 162 D C -0.691 175.648 176.300 0.064 0.000 1.224 162 D CA 0.187 54.215 54.000 0.046 0.000 0.894 162 D CB 0.176 40.997 40.800 0.034 0.000 1.127 162 D HN 0.328 nan 8.370 nan 0.000 0.487 163 C N 4.812 124.171 119.300 0.098 0.000 2.225 163 C HA 0.417 4.877 4.460 0.000 0.000 0.323 163 C C 0.477 175.579 174.990 0.187 0.000 1.164 163 C CA -0.818 58.298 59.018 0.163 0.000 1.565 163 C CB -0.833 27.029 27.740 0.204 0.000 2.124 163 C HN 0.507 nan 8.230 nan 0.000 0.461 164 M N 3.395 123.061 119.600 0.111 0.000 2.436 164 M HA 0.555 5.035 4.480 0.000 0.000 0.331 164 M C -0.673 175.614 176.300 -0.022 0.000 1.135 164 M CA -0.490 54.814 55.300 0.007 0.000 0.987 164 M CB 1.103 33.705 32.600 0.002 0.000 1.687 164 M HN 0.549 nan 8.290 nan 0.000 0.445 165 I N 4.316 124.772 120.570 -0.189 0.000 2.260 165 I HA 0.119 4.289 4.170 0.000 0.000 0.297 165 I C 1.046 177.093 176.117 -0.116 0.000 1.143 165 I CA -0.160 61.012 61.300 -0.214 0.000 1.271 165 I CB 0.627 38.298 38.000 -0.549 0.000 1.461 165 I HN 0.871 nan 8.210 nan 0.000 0.530 166 A N 4.076 126.887 122.820 -0.016 0.000 1.968 166 A HA -0.050 4.270 4.320 0.000 0.000 0.217 166 A C 0.786 178.377 177.584 0.011 0.000 1.169 166 A CA 1.206 53.244 52.037 0.002 0.000 0.638 166 A CB -0.039 18.986 19.000 0.040 0.000 0.812 166 A HN 0.617 nan 8.150 nan 0.000 0.446 167 D N -2.811 117.622 120.400 0.056 0.000 2.583 167 D HA 0.562 5.203 4.640 0.000 0.000 0.248 167 D C -1.073 175.258 176.300 0.051 0.000 1.209 167 D CA 0.212 54.257 54.000 0.075 0.000 0.848 167 D CB 2.069 42.985 40.800 0.193 0.000 1.431 167 D HN 0.500 nan 8.370 nan 0.000 0.436 168 C N -0.226 119.007 119.300 -0.112 0.000 3.306 168 C HA 1.091 5.551 4.460 0.000 0.000 0.335 168 C C 0.023 174.548 174.990 -0.776 0.000 1.382 168 C CA -0.038 58.697 59.018 -0.472 0.000 1.254 168 C CB 1.131 28.832 27.740 -0.066 0.000 1.555 168 C HN 0.876 nan 8.230 nan 0.000 0.463 169 G N 0.067 108.166 108.800 -1.168 0.000 2.327 169 G HA2 0.483 4.443 3.960 0.000 0.000 0.291 169 G HA3 0.483 4.443 3.960 0.000 0.000 0.291 169 G C -2.356 172.366 174.900 -0.296 0.000 1.290 169 G CA -0.248 44.516 45.100 -0.560 0.000 0.857 169 G HN 1.167 nan 8.290 nan 0.000 0.520 170 Q N -0.701 119.132 119.800 0.054 0.000 2.274 170 Q HA 0.732 5.072 4.340 0.000 0.000 0.260 170 Q C 0.048 176.196 176.000 0.247 0.000 0.974 170 Q CA -0.780 55.103 55.803 0.133 0.000 0.876 170 Q CB 1.659 30.431 28.738 0.057 0.000 1.297 170 Q HN 0.469 nan 8.270 nan 0.000 0.446 171 L N 1.438 122.788 121.223 0.212 0.000 2.488 171 L HA 0.414 4.754 4.340 0.000 0.000 0.186 171 L C 0.280 177.197 176.870 0.080 0.000 1.124 171 L CA 0.177 55.104 54.840 0.144 0.000 0.838 171 L CB 0.163 42.291 42.059 0.114 0.000 1.107 171 L HN 0.440 nan 8.230 nan 0.000 0.494 172 K N 0.000 120.440 120.400 0.067 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.314 56.287 0.044 0.000 0.838 172 K CB 0.000 32.520 32.500 0.033 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543