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 2igv_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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 S N 1.748 117.465 115.700 0.028 0.000 2.616 2 S HA 0.754 5.224 4.470 0.000 0.000 0.277 2 S C -0.071 174.557 174.600 0.047 0.000 1.234 2 S CA -1.006 57.215 58.200 0.034 0.000 1.028 2 S CB 1.265 64.482 63.200 0.029 0.000 0.988 2 S HN 0.883 nan 8.310 nan 0.000 0.522 3 R N 1.274 121.808 120.500 0.057 0.000 2.623 3 R HA 0.237 4.577 4.340 0.000 0.000 0.271 3 R C 0.058 176.393 176.300 0.059 0.000 1.043 3 R CA 0.032 56.177 56.100 0.075 0.000 1.083 3 R CB 0.328 30.688 30.300 0.100 0.000 0.974 3 R HN 0.648 nan 8.270 nan 0.000 0.436 4 S N 2.507 118.244 115.700 0.062 0.000 2.580 4 S HA 0.162 4.632 4.470 0.000 0.000 0.274 4 S C -0.086 174.542 174.600 0.048 0.000 1.329 4 S CA -0.386 57.849 58.200 0.058 0.000 1.036 4 S CB 0.750 63.994 63.200 0.074 0.000 0.919 4 S HN 0.276 nan 8.310 nan 0.000 0.515 5 K N 2.470 122.902 120.400 0.054 0.000 2.323 5 K HA 0.578 4.898 4.320 0.000 0.000 0.259 5 K C -0.469 176.183 176.600 0.088 0.000 0.947 5 K CA -0.580 55.738 56.287 0.052 0.000 0.819 5 K CB 1.546 34.076 32.500 0.050 0.000 1.109 5 K HN 0.504 nan 8.250 nan 0.000 0.429 6 V N -0.411 119.547 119.914 0.073 0.000 3.102 6 V HA 0.806 4.926 4.120 0.000 0.000 0.312 6 V C -0.775 175.360 176.094 0.069 0.000 1.135 6 V CA -1.161 61.186 62.300 0.077 0.000 1.022 6 V CB 1.700 33.544 31.823 0.036 0.000 1.056 6 V HN 0.671 nan 8.190 nan 0.000 0.436 7 F N -0.371 119.536 119.950 -0.071 0.000 2.613 7 F HA 0.944 5.471 4.527 0.000 0.000 0.314 7 F C -1.912 173.904 175.800 0.027 0.000 1.075 7 F CA -1.516 56.431 58.000 -0.089 0.000 0.945 7 F CB 1.779 40.785 39.000 0.009 0.000 1.310 7 F HN 0.412 nan 8.300 nan 0.000 0.467 8 F N 1.231 121.280 119.950 0.165 0.000 2.507 8 F HA 0.413 4.940 4.527 0.000 0.000 0.325 8 F C -0.515 175.458 175.800 0.288 0.000 1.116 8 F CA -1.515 56.555 58.000 0.117 0.000 0.930 8 F CB 1.481 40.565 39.000 0.139 0.000 1.146 8 F HN 0.420 nan 8.300 nan 0.000 0.447 9 D N 3.996 124.684 120.400 0.480 0.000 2.280 9 D HA 0.323 4.963 4.640 0.000 0.000 0.243 9 D C -0.029 176.412 176.300 0.235 0.000 1.129 9 D CA 0.013 54.210 54.000 0.328 0.000 0.848 9 D CB 1.729 42.703 40.800 0.289 0.000 1.107 9 D HN 0.104 nan 8.370 nan 0.000 0.471 10 I N 1.901 122.594 120.570 0.204 0.000 2.437 10 I HA 0.231 4.401 4.170 0.000 0.000 0.298 10 I C 0.933 177.119 176.117 0.115 0.000 0.984 10 I CA -0.564 60.839 61.300 0.172 0.000 1.214 10 I CB 1.466 39.572 38.000 0.177 0.000 1.365 10 I HN 0.255 nan 8.210 nan 0.000 0.469 11 T N 4.055 118.668 114.554 0.099 0.000 2.885 11 T HA 0.809 5.159 4.350 0.000 0.000 0.285 11 T C -0.439 174.301 174.700 0.067 0.000 1.019 11 T CA -0.673 61.469 62.100 0.071 0.000 1.010 11 T CB 2.008 70.910 68.868 0.057 0.000 1.022 11 T HN 0.323 nan 8.240 nan 0.000 0.466 12 I N 1.795 122.394 120.570 0.049 0.000 2.439 12 I HA 0.522 4.692 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 -0.716 60.608 61.300 0.040 0.000 1.091 12 I CB 1.516 39.533 38.000 0.027 0.000 1.242 12 I HN 1.129 nan 8.210 nan 0.000 0.439 13 G N 4.257 113.076 108.800 0.032 0.000 2.283 13 G HA2 -0.153 3.807 3.960 0.000 0.000 0.280 13 G HA3 -0.153 3.807 3.960 0.000 0.000 0.280 13 G C 1.006 175.922 174.900 0.026 0.000 1.029 13 G CA 0.687 45.803 45.100 0.026 0.000 0.840 13 G HN 1.486 nan 8.290 nan 0.000 0.505 14 G N -1.527 107.290 108.800 0.030 0.000 2.241 14 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 14 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 14 G C 0.471 175.388 174.900 0.029 0.000 0.998 14 G CA 1.064 46.181 45.100 0.028 0.000 0.621 14 G HN 0.973 nan 8.290 nan 0.000 0.519 15 K N 1.389 121.807 120.400 0.029 0.000 2.172 15 K HA 0.663 4.983 4.320 0.000 0.000 0.276 15 K C 0.746 177.367 176.600 0.036 0.000 1.013 15 K CA 0.161 56.465 56.287 0.029 0.000 0.913 15 K CB 1.170 33.684 32.500 0.024 0.000 1.055 15 K HN 0.584 nan 8.250 nan 0.000 0.461 16 A N 2.677 125.519 122.820 0.036 0.000 2.545 16 A HA 0.045 4.365 4.320 0.000 0.000 0.253 16 A C 0.499 178.108 177.584 0.042 0.000 1.074 16 A CA 0.431 52.494 52.037 0.044 0.000 0.760 16 A CB 0.054 19.078 19.000 0.040 0.000 1.005 16 A HN 0.739 nan 8.150 nan 0.000 0.506 17 S N 1.125 116.856 115.700 0.052 0.000 2.603 17 S HA 0.512 4.982 4.470 0.000 0.000 0.232 17 S C 0.756 175.386 174.600 0.051 0.000 1.016 17 S CA 0.447 58.674 58.200 0.045 0.000 0.976 17 S CB 0.025 63.251 63.200 0.043 0.000 0.921 17 S HN 2.198 nan 8.310 nan 0.000 0.516 18 G N 1.937 110.775 108.800 0.063 0.000 2.498 18 G HA2 -0.053 3.907 3.960 0.000 0.000 0.651 18 G HA3 -0.053 3.907 3.960 0.000 0.000 0.651 18 G C -0.997 173.964 174.900 0.102 0.000 1.284 18 G CA -1.027 44.112 45.100 0.065 0.000 0.950 18 G HN 0.384 nan 8.290 nan 0.000 0.511 19 R N -0.527 120.029 120.500 0.094 0.000 2.445 19 R HA 0.712 5.052 4.340 0.000 0.000 0.308 19 R C -0.280 176.096 176.300 0.127 0.000 0.961 19 R CA -0.958 55.226 56.100 0.140 0.000 0.862 19 R CB 0.813 31.169 30.300 0.094 0.000 1.144 19 R HN 0.516 nan 8.270 nan 0.000 0.447 20 I N 4.756 125.434 120.570 0.180 0.000 2.331 20 I HA 0.255 4.425 4.170 0.000 0.000 0.292 20 I C -0.498 175.655 176.117 0.061 0.000 0.998 20 I CA -0.899 60.466 61.300 0.107 0.000 1.267 20 I CB 1.834 39.916 38.000 0.137 0.000 1.386 20 I HN 0.297 nan 8.210 nan 0.000 0.476 21 V N 7.530 127.455 119.914 0.019 0.000 2.459 21 V HA 0.491 4.611 4.120 0.000 0.000 0.295 21 V C -0.042 176.015 176.094 -0.062 0.000 1.029 21 V CA -0.486 61.820 62.300 0.010 0.000 0.874 21 V CB 1.738 33.575 31.823 0.023 0.000 0.985 21 V HN 0.662 nan 8.190 nan 0.000 0.438 22 M N 3.655 123.195 119.600 -0.100 0.000 2.395 22 M HA 0.480 4.961 4.480 0.000 0.000 0.307 22 M C -0.463 175.761 176.300 -0.127 0.000 1.091 22 M CA -0.277 54.923 55.300 -0.165 0.000 0.919 22 M CB 2.378 34.815 32.600 -0.272 0.000 1.662 22 M HN 0.693 nan 8.290 nan 0.000 0.440 23 E N 3.731 123.836 120.200 -0.159 0.000 2.197 23 E HA 0.549 4.899 4.350 0.000 0.000 0.281 23 E C -1.619 174.821 176.600 -0.267 0.000 0.995 23 E CA -0.474 55.852 56.400 -0.124 0.000 0.808 23 E CB 1.031 30.701 29.700 -0.049 0.000 1.093 23 E HN 0.624 nan 8.360 nan 0.000 0.394 24 L N 3.780 124.907 121.223 -0.159 0.000 2.344 24 L HA 0.294 4.634 4.340 0.000 0.000 0.272 24 L C -0.599 176.251 176.870 -0.033 0.000 1.035 24 L CA -1.141 53.582 54.840 -0.195 0.000 0.807 24 L CB 0.778 42.851 42.059 0.024 0.000 1.237 24 L HN 0.641 nan 8.230 nan 0.000 0.442 25 Y N 0.522 120.846 120.300 0.040 0.000 2.812 25 Y HA 0.108 4.658 4.550 0.000 0.000 0.354 25 Y C 0.792 176.723 175.900 0.052 0.000 1.276 25 Y CA -1.183 56.935 58.100 0.030 0.000 1.639 25 Y CB -0.941 37.526 38.460 0.013 0.000 1.741 25 Y HN 0.556 nan 8.280 nan 0.000 0.479 26 D N 0.011 120.524 120.400 0.188 0.000 2.182 26 D HA -0.202 4.438 4.640 0.000 0.000 0.201 26 D C 1.674 178.034 176.300 0.099 0.000 0.986 26 D CA 1.783 55.857 54.000 0.124 0.000 0.847 26 D CB 0.074 40.928 40.800 0.091 0.000 0.942 26 D HN 0.505 nan 8.370 nan 0.000 0.467 27 D N 0.239 120.697 120.400 0.097 0.000 2.183 27 D HA -0.091 4.549 4.640 0.000 0.000 0.203 27 D C 1.853 178.181 176.300 0.046 0.000 0.969 27 D CA 0.568 54.601 54.000 0.055 0.000 0.842 27 D CB -0.334 40.486 40.800 0.035 0.000 0.957 27 D HN 0.206 nan 8.370 nan 0.000 0.484 28 V N 0.403 120.359 119.914 0.070 0.000 2.795 28 V HA 0.007 4.127 4.120 0.000 0.000 0.243 28 V C 1.347 177.482 176.094 0.068 0.000 1.069 28 V CA 0.951 63.280 62.300 0.048 0.000 1.089 28 V CB 0.602 32.441 31.823 0.026 0.000 0.756 28 V HN 0.275 nan 8.190 nan 0.000 0.471 29 V N -2.159 117.823 119.914 0.113 0.000 2.464 29 V HA 0.420 4.540 4.120 0.000 0.000 0.255 29 V C -1.738 174.416 176.094 0.099 0.000 0.946 29 V CA -1.326 61.035 62.300 0.102 0.000 0.988 29 V CB 0.688 32.593 31.823 0.138 0.000 1.210 29 V HN 0.171 nan 8.190 nan 0.000 0.523 30 P HA -0.179 nan 4.420 nan 0.000 0.216 30 P C 1.446 178.781 177.300 0.059 0.000 1.150 30 P CA 1.521 64.659 63.100 0.062 0.000 0.837 30 P CB 0.577 32.299 31.700 0.037 0.000 0.786 31 K N -0.658 119.769 120.400 0.045 0.000 2.103 31 K HA -0.050 4.270 4.320 0.000 0.000 0.204 31 K C 1.932 178.588 176.600 0.093 0.000 1.052 31 K CA 1.511 57.817 56.287 0.032 0.000 0.945 31 K CB -0.241 32.217 32.500 -0.070 0.000 0.722 31 K HN 0.026 nan 8.250 nan 0.000 0.443 32 T N 0.646 115.277 114.554 0.129 0.000 2.770 32 T HA -0.037 4.313 4.350 0.000 0.000 0.263 32 T C 1.885 176.526 174.700 -0.099 0.000 1.039 32 T CA 1.118 63.281 62.100 0.105 0.000 1.142 32 T CB -0.255 68.648 68.868 0.058 0.000 0.868 32 T HN 0.339 nan 8.240 nan 0.000 0.435 33 A N 1.596 124.423 122.820 0.012 0.000 1.917 33 A HA 0.025 4.345 4.320 0.000 0.000 0.219 33 A C 2.612 180.256 177.584 0.100 0.000 1.182 33 A CA 2.032 54.128 52.037 0.099 0.000 0.633 33 A CB -1.458 17.632 19.000 0.149 0.000 0.819 33 A HN 0.516 nan 8.150 nan 0.000 0.448 34 G N -0.147 108.694 108.800 0.068 0.000 2.418 34 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 34 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 34 G C 1.476 176.358 174.900 -0.030 0.000 1.158 34 G CA 1.368 46.492 45.100 0.040 0.000 0.771 34 G HN 0.638 nan 8.290 nan 0.000 0.545 35 N N 0.136 118.790 118.700 -0.075 0.000 2.025 35 N HA -0.165 4.575 4.740 0.000 0.000 0.194 35 N C 1.871 177.347 175.510 -0.057 0.000 1.044 35 N CA 1.579 54.496 53.050 -0.222 0.000 0.851 35 N CB -0.505 37.831 38.487 -0.253 0.000 1.036 35 N HN 0.250 nan 8.380 nan 0.000 0.422 36 F N 1.383 121.276 119.950 -0.094 0.000 2.126 36 F HA -0.055 4.472 4.527 0.000 0.000 0.299 36 F C 2.618 178.464 175.800 0.076 0.000 1.096 36 F CA 1.384 59.428 58.000 0.073 0.000 1.255 36 F CB -0.316 38.751 39.000 0.112 0.000 0.997 36 F HN 0.045 nan 8.300 nan 0.000 0.479 37 R N 0.374 120.992 120.500 0.197 0.000 2.080 37 R HA -0.197 4.143 4.340 0.000 0.000 0.236 37 R C 2.310 178.570 176.300 -0.066 0.000 1.137 37 R CA 1.542 57.691 56.100 0.081 0.000 0.943 37 R CB -0.766 29.581 30.300 0.079 0.000 0.846 37 R HN 0.351 nan 8.270 nan 0.000 0.431 38 A N 0.842 123.592 122.820 -0.117 0.000 2.019 38 A HA -0.091 4.229 4.320 0.000 0.000 0.219 38 A C 2.171 179.579 177.584 -0.293 0.000 1.164 38 A CA 1.016 52.936 52.037 -0.195 0.000 0.644 38 A CB -0.353 18.516 19.000 -0.217 0.000 0.805 38 A HN 0.363 nan 8.150 nan 0.000 0.449 39 L N -1.210 119.783 121.223 -0.383 0.000 2.240 39 L HA -0.158 4.182 4.340 0.000 0.000 0.211 39 L C 2.402 178.946 176.870 -0.543 0.000 1.106 39 L CA 0.633 55.066 54.840 -0.678 0.000 0.793 39 L CB -0.421 40.986 42.059 -1.087 0.000 0.927 39 L HN 0.479 nan 8.230 nan 0.000 0.446 40 C N -0.737 118.401 119.300 -0.270 0.000 2.475 40 C HA -0.103 4.357 4.460 0.000 0.000 0.279 40 C C 3.005 177.984 174.990 -0.018 0.000 1.322 40 C CA 1.320 60.315 59.018 -0.039 0.000 1.734 40 C CB -0.836 26.863 27.740 -0.069 0.000 2.005 40 C HN 0.638 nan 8.230 nan 0.000 0.495 41 T N -2.191 112.288 114.554 -0.124 0.000 3.014 41 T HA 0.233 4.583 4.350 0.000 0.000 0.263 41 T C 1.646 176.080 174.700 -0.442 0.000 1.078 41 T CA 1.510 63.511 62.100 -0.165 0.000 1.135 41 T CB -0.368 68.418 68.868 -0.137 0.000 0.895 41 T HN 0.965 nan 8.240 nan 0.000 0.480 42 G N 2.247 110.691 108.800 -0.594 0.000 2.148 42 G HA2 -0.334 3.627 3.960 0.000 0.000 0.254 42 G HA3 -0.334 3.627 3.960 0.000 0.000 0.254 42 G C 0.636 175.243 174.900 -0.487 0.000 0.981 42 G CA 0.612 45.193 45.100 -0.865 0.000 0.670 42 G HN 0.805 nan 8.290 nan 0.000 0.528 43 E N -0.308 119.691 120.200 -0.335 0.000 2.338 43 E HA -0.066 4.284 4.350 0.000 0.000 0.197 43 E C 1.440 177.919 176.600 -0.202 0.000 1.007 43 E CA 1.071 57.333 56.400 -0.229 0.000 0.849 43 E CB -0.288 29.311 29.700 -0.167 0.000 0.774 43 E HN 0.554 nan 8.360 nan 0.000 0.506 44 N N 0.697 119.262 118.700 -0.224 0.000 2.313 44 N HA 0.154 4.894 4.740 0.000 0.000 0.207 44 N C 0.529 175.934 175.510 -0.175 0.000 1.141 44 N CA 0.289 53.230 53.050 -0.183 0.000 0.830 44 N CB 1.001 39.375 38.487 -0.189 0.000 1.008 44 N HN 0.393 nan 8.380 nan 0.000 0.481 45 G N 1.100 109.780 108.800 -0.200 0.000 2.550 45 G HA2 -0.299 3.661 3.960 0.000 0.000 0.277 45 G HA3 -0.299 3.661 3.960 0.000 0.000 0.277 45 G C -0.313 174.496 174.900 -0.152 0.000 1.190 45 G CA -0.479 44.523 45.100 -0.164 0.000 0.971 45 G HN 0.103 nan 8.290 nan 0.000 0.559 46 I N 3.141 123.648 120.570 -0.104 0.000 2.395 46 I HA 0.501 4.671 4.170 0.000 0.000 0.289 46 I C 1.551 177.633 176.117 -0.058 0.000 1.023 46 I CA 0.705 61.959 61.300 -0.077 0.000 1.350 46 I CB 0.094 38.064 38.000 -0.051 0.000 1.409 46 I HN 0.890 nan 8.210 nan 0.000 0.507 47 G N 5.130 113.909 108.800 -0.034 0.000 2.543 47 G HA2 0.245 4.205 3.960 0.000 0.000 0.290 47 G HA3 0.245 4.205 3.960 0.000 0.000 0.290 47 G C 0.828 175.735 174.900 0.011 0.000 1.310 47 G CA -0.354 44.745 45.100 -0.002 0.000 1.025 47 G HN 0.504 nan 8.290 nan 0.000 0.502 48 K N 0.024 120.437 120.400 0.021 0.000 2.211 48 K HA -0.124 4.196 4.320 0.000 0.000 0.204 48 K C 2.801 179.416 176.600 0.025 0.000 1.047 48 K CA 1.503 57.803 56.287 0.021 0.000 0.935 48 K CB -0.622 31.893 32.500 0.025 0.000 0.728 48 K HN 0.516 nan 8.250 nan 0.000 0.452 49 S N -0.657 115.067 115.700 0.041 0.000 2.474 49 S HA -0.028 4.442 4.470 0.000 0.000 0.235 49 S C 1.568 176.188 174.600 0.034 0.000 0.997 49 S CA 1.125 59.351 58.200 0.043 0.000 0.949 49 S CB -0.305 62.940 63.200 0.074 0.000 0.766 49 S HN 0.425 nan 8.310 nan 0.000 0.517 50 G N 0.624 109.439 108.800 0.026 0.000 2.176 50 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 50 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 50 G C -0.032 174.877 174.900 0.015 0.000 0.979 50 G CA 0.388 45.496 45.100 0.014 0.000 0.641 50 G HN 0.605 nan 8.290 nan 0.000 0.530 51 K N 0.534 120.955 120.400 0.036 0.000 2.166 51 K HA 0.509 4.829 4.320 0.000 0.000 0.245 51 K C -2.701 173.888 176.600 -0.018 0.000 0.967 51 K CA -2.177 54.131 56.287 0.034 0.000 0.863 51 K CB 1.734 34.296 32.500 0.104 0.000 1.107 51 K HN -0.080 nan 8.250 nan 0.000 0.436 52 P HA 0.009 nan 4.420 nan 0.000 0.265 52 P C -0.598 176.445 177.300 -0.430 0.000 1.193 52 P CA 0.139 63.125 63.100 -0.190 0.000 0.765 52 P CB 0.350 31.963 31.700 -0.144 0.000 0.823 53 L N 4.297 125.265 121.223 -0.425 0.000 2.384 53 L HA 0.212 4.552 4.340 0.000 0.000 0.258 53 L C 0.564 176.999 176.870 -0.726 0.000 1.266 53 L CA 0.424 54.886 54.840 -0.629 0.000 1.162 53 L CB -1.082 40.785 42.059 -0.320 0.000 1.375 53 L HN 0.517 nan 8.230 nan 0.000 0.420 54 H N 0.185 118.498 119.070 -1.261 0.000 3.087 54 H HA 0.127 4.683 4.556 0.000 0.000 0.348 54 H C -0.130 174.761 175.328 -0.728 0.000 1.092 54 H CA -0.751 54.803 56.048 -0.824 0.000 1.285 54 H CB 1.363 30.837 29.762 -0.480 0.000 1.875 54 H HN 0.189 nan 8.280 nan 0.000 0.512 55 F N 2.077 121.827 119.950 -0.333 0.000 2.558 55 F HA 0.040 4.567 4.527 0.000 0.000 0.298 55 F C 1.484 177.020 175.800 -0.440 0.000 1.119 55 F CA 0.361 58.191 58.000 -0.284 0.000 1.451 55 F CB -0.129 38.699 39.000 -0.286 0.000 1.091 55 F HN 0.273 nan 8.300 nan 0.000 0.563 56 K N 0.345 120.373 120.400 -0.620 0.000 2.472 56 K HA 0.240 4.560 4.320 0.000 0.000 0.280 56 K C 1.286 177.714 176.600 -0.287 0.000 1.028 56 K CA 0.975 56.940 56.287 -0.537 0.000 1.045 56 K CB -0.063 31.936 32.500 -0.835 0.000 0.902 56 K HN 0.403 nan 8.250 nan 0.000 0.478 57 G N 2.376 111.076 108.800 -0.166 0.000 2.179 57 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 57 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 57 G C 0.039 174.906 174.900 -0.056 0.000 0.977 57 G CA 0.543 45.591 45.100 -0.087 0.000 0.641 57 G HN 0.842 nan 8.290 nan 0.000 0.533 58 S N -0.488 115.175 115.700 -0.062 0.000 2.669 58 S HA 0.759 5.230 4.470 0.000 0.000 0.270 58 S C 0.114 174.654 174.600 -0.101 0.000 1.225 58 S CA -0.148 58.039 58.200 -0.021 0.000 0.991 58 S CB 1.816 65.070 63.200 0.090 0.000 0.987 58 S HN 0.547 nan 8.310 nan 0.000 0.552 59 K N -0.245 120.105 120.400 -0.083 0.000 2.238 59 K HA 0.433 4.753 4.320 0.000 0.000 0.239 59 K C -1.360 175.121 176.600 -0.197 0.000 0.987 59 K CA -0.630 55.611 56.287 -0.077 0.000 0.857 59 K CB 0.841 33.357 32.500 0.026 0.000 1.154 59 K HN 0.535 nan 8.250 nan 0.000 0.439 60 F N 3.442 123.362 119.950 -0.050 0.000 2.439 60 F HA 0.059 4.586 4.527 0.000 0.000 0.356 60 F C 1.870 177.591 175.800 -0.133 0.000 1.161 60 F CA -0.126 57.794 58.000 -0.133 0.000 1.151 60 F CB 0.164 39.084 39.000 -0.135 0.000 1.222 60 F HN 0.628 nan 8.300 nan 0.000 0.558 61 H N 2.165 121.230 119.070 -0.007 0.000 2.548 61 H HA 0.145 4.701 4.556 0.000 0.000 0.268 61 H C 0.434 175.764 175.328 0.003 0.000 0.975 61 H CA 0.123 56.166 56.048 -0.008 0.000 1.195 61 H CB 0.331 30.067 29.762 -0.042 0.000 1.397 61 H HN 0.490 nan 8.280 nan 0.000 0.572 62 R N 0.863 121.095 120.500 -0.447 0.000 2.510 62 R HA 0.512 4.852 4.340 0.000 0.000 0.294 62 R C -1.887 174.293 176.300 -0.200 0.000 1.056 62 R CA -0.478 55.463 56.100 -0.265 0.000 0.918 62 R CB 1.202 31.318 30.300 -0.306 0.000 1.187 62 R HN 0.116 nan 8.270 nan 0.000 0.437 63 I N 6.386 126.893 120.570 -0.105 0.000 2.500 63 I HA 0.389 4.559 4.170 0.000 0.000 0.286 63 I C -0.592 175.495 176.117 -0.049 0.000 1.063 63 I CA -0.659 60.587 61.300 -0.089 0.000 1.062 63 I CB 2.173 40.133 38.000 -0.065 0.000 1.223 63 I HN 0.499 nan 8.210 nan 0.000 0.435 64 I N 7.941 128.486 120.570 -0.042 0.000 2.418 64 I HA 0.361 4.531 4.170 0.000 0.000 0.287 64 I C -2.234 173.934 176.117 0.084 0.000 1.008 64 I CA -2.094 59.234 61.300 0.047 0.000 1.104 64 I CB 2.213 40.297 38.000 0.140 0.000 1.264 64 I HN 0.210 nan 8.210 nan 0.000 0.438 65 P HA 0.007 nan 4.420 nan 0.000 0.266 65 P C -0.402 176.964 177.300 0.110 0.000 1.195 65 P CA 0.277 63.416 63.100 0.065 0.000 0.768 65 P CB 0.322 32.046 31.700 0.040 0.000 0.838 66 N N -0.086 118.677 118.700 0.106 0.000 2.747 66 N HA -0.226 4.514 4.740 0.000 0.000 0.249 66 N C -0.182 175.472 175.510 0.241 0.000 1.107 66 N CA 0.799 53.926 53.050 0.127 0.000 0.707 66 N CB -1.270 37.265 38.487 0.080 0.000 1.054 66 N HN 0.459 nan 8.380 nan 0.000 0.555 67 F N -0.220 119.760 119.950 0.051 0.000 1.865 67 F HA 0.421 4.948 4.527 -0.000 0.000 0.227 67 F C -0.304 175.521 175.800 0.041 0.000 1.255 67 F CA 1.135 59.179 58.000 0.073 0.000 1.288 67 F CB 0.001 39.045 39.000 0.072 0.000 1.946 67 F HN 0.002 nan 8.300 nan 0.000 0.179 68 M N 1.607 121.158 119.600 -0.082 0.000 2.895 68 M HA 0.497 4.977 4.480 0.000 0.000 0.271 68 M C -1.771 174.422 176.300 -0.177 0.000 1.174 68 M CA -0.823 54.365 55.300 -0.186 0.000 0.816 68 M CB 2.008 34.378 32.600 -0.383 0.000 1.647 68 M HN 0.228 nan 8.290 nan 0.000 0.506 69 I N -0.814 119.695 120.570 -0.101 0.000 2.474 69 I HA 0.830 5.000 4.170 0.000 0.000 0.294 69 I C -1.358 174.770 176.117 0.018 0.000 1.005 69 I CA -0.508 60.725 61.300 -0.112 0.000 1.113 69 I CB 2.038 39.866 38.000 -0.287 0.000 1.289 69 I HN 0.963 nan 8.210 nan 0.000 0.436 70 Q N 4.186 123.977 119.800 -0.014 0.000 2.347 70 Q HA 0.763 5.103 4.340 0.000 0.000 0.271 70 Q C -1.058 174.688 176.000 -0.423 0.000 1.064 70 Q CA -0.633 55.046 55.803 -0.206 0.000 0.800 70 Q CB 2.522 31.070 28.738 -0.316 0.000 1.304 70 Q HN 1.091 nan 8.270 nan 0.000 0.438 71 G N -0.022 108.304 108.800 -0.790 0.000 2.947 71 G HA2 0.591 4.551 3.960 0.000 0.000 0.293 71 G HA3 0.591 4.551 3.960 0.000 0.000 0.293 71 G C 0.182 174.796 174.900 -0.477 0.000 1.243 71 G CA -0.150 44.515 45.100 -0.725 0.000 0.802 71 G HN 1.224 nan 8.290 nan 0.000 0.560 72 G N -0.666 108.053 108.800 -0.135 0.000 2.175 72 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 72 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 72 G C 0.153 175.115 174.900 0.102 0.000 0.982 72 G CA 0.740 46.073 45.100 0.389 0.000 0.641 72 G HN 0.905 nan 8.290 nan 0.000 0.527 73 D N 0.884 121.253 120.400 -0.052 0.000 2.517 73 D HA 0.427 5.067 4.640 0.000 0.000 0.220 73 D C 1.376 177.580 176.300 -0.161 0.000 1.158 73 D CA -0.955 52.889 54.000 -0.259 0.000 0.992 73 D CB -0.800 39.756 40.800 -0.406 0.000 1.058 73 D HN 0.334 nan 8.370 nan 0.000 0.516 74 F N 0.591 120.560 119.950 0.033 0.000 2.732 74 F HA 0.191 4.719 4.527 0.000 0.000 0.303 74 F C 1.688 177.478 175.800 -0.016 0.000 1.110 74 F CA 0.005 58.008 58.000 0.005 0.000 1.355 74 F CB -0.666 38.341 39.000 0.012 0.000 1.081 74 F HN 0.120 nan 8.300 nan 0.000 0.565 75 T N -2.564 111.962 114.554 -0.046 0.000 3.042 75 T HA 0.236 4.586 4.350 0.000 0.000 0.245 75 T C 1.708 176.397 174.700 -0.017 0.000 1.029 75 T CA 0.093 62.205 62.100 0.020 0.000 1.120 75 T CB -0.059 68.795 68.868 -0.023 0.000 0.917 75 T HN 0.334 nan 8.240 nan 0.000 0.467 76 R N 0.387 120.844 120.500 -0.072 0.000 2.469 76 R HA 0.379 4.719 4.340 0.000 0.000 0.250 76 R C 1.551 177.803 176.300 -0.081 0.000 0.909 76 R CA 0.383 56.442 56.100 -0.068 0.000 1.050 76 R CB 0.691 30.941 30.300 -0.083 0.000 1.256 76 R HN 0.512 nan 8.270 nan 0.000 0.550 77 G N 3.058 111.794 108.800 -0.107 0.000 2.203 77 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 77 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 77 G C 0.160 174.977 174.900 -0.137 0.000 1.012 77 G CA 1.071 46.114 45.100 -0.094 0.000 0.749 77 G HN 0.557 nan 8.290 nan 0.000 0.512 78 N N -2.218 116.328 118.700 -0.257 0.000 2.081 78 N HA 0.424 5.165 4.740 0.000 0.000 0.230 78 N C 1.392 176.701 175.510 -0.334 0.000 1.351 78 N CA 0.996 53.923 53.050 -0.206 0.000 0.840 78 N CB 0.038 38.474 38.487 -0.084 0.000 1.189 78 N HN 1.456 nan 8.380 nan 0.000 0.503 79 G N 0.032 108.438 108.800 -0.657 0.000 2.213 79 G HA2 -0.351 3.609 3.960 0.000 0.000 0.236 79 G HA3 -0.351 3.609 3.960 0.000 0.000 0.236 79 G C 1.032 175.816 174.900 -0.194 0.000 0.991 79 G CA 0.780 45.596 45.100 -0.475 0.000 0.629 79 G HN 0.729 nan 8.290 nan 0.000 0.517 80 T N -1.203 113.251 114.554 -0.166 0.000 3.081 80 T HA 0.519 4.869 4.350 0.000 0.000 0.255 80 T C 1.563 176.202 174.700 -0.102 0.000 1.113 80 T CA 1.448 63.491 62.100 -0.094 0.000 1.082 80 T CB 0.559 69.388 68.868 -0.065 0.000 0.939 80 T HN 1.336 nan 8.240 nan 0.000 0.506 81 G N -0.027 108.680 108.800 -0.156 0.000 2.940 81 G HA2 0.634 4.595 3.960 0.000 0.000 0.164 81 G HA3 0.634 4.595 3.960 0.000 0.000 0.164 81 G C 0.247 175.028 174.900 -0.198 0.000 1.326 81 G CA -0.445 44.564 45.100 -0.152 0.000 1.020 81 G HN 1.144 nan 8.290 nan 0.000 0.586 82 G N -1.599 107.020 108.800 -0.303 0.000 2.619 82 G HA2 0.332 4.292 3.960 0.000 0.000 0.686 82 G HA3 0.332 4.292 3.960 0.000 0.000 0.686 82 G C -0.805 173.940 174.900 -0.258 0.000 1.256 82 G CA 0.207 45.027 45.100 -0.466 0.000 0.826 82 G HN 0.895 nan 8.290 nan 0.000 0.619 83 E N -0.520 119.537 120.200 -0.238 0.000 2.397 83 E HA 0.540 4.890 4.350 0.000 0.000 0.293 83 E C 0.308 176.983 176.600 0.125 0.000 0.930 83 E CA -0.080 56.334 56.400 0.024 0.000 0.793 83 E CB 1.314 31.076 29.700 0.104 0.000 1.259 83 E HN 1.266 nan 8.360 nan 0.000 0.406 84 S N 3.653 119.435 115.700 0.137 0.000 2.645 84 S HA 0.229 4.699 4.470 0.000 0.000 0.266 84 S C 1.626 176.159 174.600 -0.111 0.000 1.258 84 S CA -0.366 57.880 58.200 0.078 0.000 0.990 84 S CB 0.536 63.871 63.200 0.225 0.000 0.967 84 S HN 0.661 nan 8.310 nan 0.000 0.556 85 I N -1.691 118.642 120.570 -0.394 0.000 2.614 85 I HA -0.061 4.109 4.170 0.000 0.000 0.258 85 I C 1.217 177.088 176.117 -0.411 0.000 1.189 85 I CA 1.126 62.157 61.300 -0.448 0.000 1.462 85 I CB -0.619 37.036 38.000 -0.575 0.000 1.092 85 I HN 0.617 nan 8.210 nan 0.000 0.442 86 Y N 2.554 122.778 120.300 -0.126 0.000 2.519 86 Y HA 0.482 5.032 4.550 0.000 0.000 0.287 86 Y C 1.496 177.381 175.900 -0.025 0.000 1.128 86 Y CA 0.069 58.105 58.100 -0.106 0.000 1.282 86 Y CB -0.527 37.828 38.460 -0.176 0.000 1.027 86 Y HN 0.436 nan 8.280 nan 0.000 0.551 87 G N -0.486 108.377 108.800 0.104 0.000 2.346 87 G HA2 -0.137 3.823 3.960 0.000 0.000 0.294 87 G HA3 -0.137 3.823 3.960 0.000 0.000 0.294 87 G C 0.237 175.217 174.900 0.132 0.000 1.294 87 G CA -0.195 44.969 45.100 0.107 0.000 0.962 87 G HN 0.054 nan 8.290 nan 0.000 0.508 88 E N -0.144 120.121 120.200 0.110 0.000 2.058 88 E HA -0.061 4.289 4.350 0.000 0.000 0.194 88 E C 0.598 177.286 176.600 0.146 0.000 0.997 88 E CA 1.345 57.805 56.400 0.100 0.000 0.801 88 E CB -0.092 29.648 29.700 0.067 0.000 0.746 88 E HN 0.405 nan 8.360 nan 0.000 0.450 89 K N -0.602 119.905 120.400 0.178 0.000 2.477 89 K HA 0.357 4.678 4.320 0.000 0.000 0.255 89 K C -1.135 175.658 176.600 0.322 0.000 0.952 89 K CA -0.781 55.624 56.287 0.197 0.000 0.826 89 K CB 1.961 34.517 32.500 0.093 0.000 1.331 89 K HN 0.009 nan 8.250 nan 0.000 0.437 90 F N -1.217 118.787 119.950 0.090 0.000 2.613 90 F HA 0.614 5.141 4.527 0.000 0.000 0.310 90 F C -3.029 172.789 175.800 0.030 0.000 1.085 90 F CA -3.222 54.813 58.000 0.059 0.000 0.945 90 F CB 0.693 39.745 39.000 0.087 0.000 1.298 90 F HN 0.236 nan 8.300 nan 0.000 0.455 91 P HA 0.080 nan 4.420 nan 0.000 0.270 91 P C -0.912 176.301 177.300 -0.145 0.000 1.223 91 P CA -0.074 63.000 63.100 -0.044 0.000 0.785 91 P CB 0.518 32.224 31.700 0.009 0.000 0.923 92 D N 1.557 121.866 120.400 -0.151 0.000 2.389 92 D HA -0.055 4.585 4.640 0.000 0.000 0.263 92 D C 1.160 177.305 176.300 -0.258 0.000 1.255 92 D CA 0.470 54.320 54.000 -0.250 0.000 0.914 92 D CB 0.439 41.083 40.800 -0.260 0.000 1.116 92 D HN 0.506 nan 8.370 nan 0.000 0.502 93 E N 2.543 122.622 120.200 -0.202 0.000 2.028 93 E HA -0.200 4.150 4.350 0.000 0.000 0.191 93 E C 0.144 176.623 176.600 -0.201 0.000 0.988 93 E CA 1.002 57.329 56.400 -0.120 0.000 0.799 93 E CB 0.327 30.019 29.700 -0.014 0.000 0.755 93 E HN 0.655 nan 8.360 nan 0.000 0.447 94 N N -3.012 115.488 118.700 -0.334 0.000 3.227 94 N HA 0.095 4.835 4.740 0.000 0.000 0.241 94 N C -1.381 173.829 175.510 -0.501 0.000 1.480 94 N CA -0.652 52.190 53.050 -0.347 0.000 0.886 94 N CB -0.009 38.412 38.487 -0.110 0.000 1.406 94 N HN -0.079 nan 8.380 nan 0.000 0.514 95 F N -0.077 119.905 119.950 0.054 0.000 2.908 95 F HA 0.511 5.038 4.527 0.000 0.000 0.328 95 F C 1.443 177.268 175.800 0.042 0.000 1.211 95 F CA -0.652 57.384 58.000 0.060 0.000 1.291 95 F CB 0.453 39.494 39.000 0.068 0.000 0.962 95 F HN 0.441 nan 8.300 nan 0.000 0.505 96 K N 0.028 120.506 120.400 0.128 0.000 2.025 96 K HA -0.052 4.268 4.320 0.000 0.000 0.207 96 K C 0.663 177.294 176.600 0.051 0.000 1.049 96 K CA 0.932 57.263 56.287 0.073 0.000 0.933 96 K CB 0.088 32.603 32.500 0.026 0.000 0.714 96 K HN 0.166 nan 8.250 nan 0.000 0.438 97 E N 1.633 121.861 120.200 0.047 0.000 2.343 97 E HA 0.123 4.473 4.350 0.000 0.000 0.269 97 E C -0.179 176.422 176.600 0.001 0.000 1.047 97 E CA -0.002 56.401 56.400 0.006 0.000 0.874 97 E CB 1.177 30.896 29.700 0.033 0.000 1.033 97 E HN -0.025 nan 8.360 nan 0.000 0.409 98 K N 1.150 121.533 120.400 -0.028 0.000 2.238 98 K HA 0.350 4.671 4.320 0.000 0.000 0.239 98 K C -0.426 176.110 176.600 -0.107 0.000 0.987 98 K CA -0.896 55.379 56.287 -0.021 0.000 0.857 98 K CB 0.577 33.102 32.500 0.042 0.000 1.154 98 K HN 0.415 nan 8.250 nan 0.000 0.439 99 H N 0.670 119.747 119.070 0.012 0.000 3.118 99 H HA 0.080 4.636 4.556 0.000 0.000 0.266 99 H C 0.761 176.072 175.328 -0.028 0.000 1.465 99 H CA 0.041 56.075 56.048 -0.023 0.000 1.460 99 H CB -0.233 29.494 29.762 -0.058 0.000 1.661 99 H HN 0.574 nan 8.280 nan 0.000 0.516 100 T N -0.833 113.753 114.554 0.052 0.000 3.060 100 T HA 0.397 4.747 4.350 0.000 0.000 0.249 100 T C 1.073 175.795 174.700 0.036 0.000 1.079 100 T CA 0.189 62.312 62.100 0.039 0.000 1.013 100 T CB 0.535 69.415 68.868 0.020 0.000 0.975 100 T HN 0.618 nan 8.240 nan 0.000 0.518 101 G N 1.084 109.907 108.800 0.037 0.000 2.321 101 G HA2 0.473 4.433 3.960 0.000 0.000 0.296 101 G HA3 0.473 4.433 3.960 0.000 0.000 0.296 101 G C -3.355 171.564 174.900 0.033 0.000 1.287 101 G CA -1.123 43.998 45.100 0.036 0.000 0.846 101 G HN -0.039 nan 8.290 nan 0.000 0.508 102 P HA 0.359 nan 4.420 nan 0.000 0.266 102 P C 1.004 178.303 177.300 -0.001 0.000 1.195 102 P CA 2.042 65.156 63.100 0.024 0.000 0.768 102 P CB 0.958 32.671 31.700 0.022 0.000 0.838 103 G N 0.754 109.544 108.800 -0.016 0.000 2.194 103 G HA2 -0.219 3.741 3.960 0.000 0.000 0.236 103 G HA3 -0.219 3.741 3.960 0.000 0.000 0.236 103 G C 0.108 174.944 174.900 -0.106 0.000 0.987 103 G CA -0.199 44.870 45.100 -0.052 0.000 0.635 103 G HN 0.544 nan 8.290 nan 0.000 0.520 104 V N 1.656 121.513 119.914 -0.095 0.000 2.599 104 V HA 0.423 4.544 4.120 0.000 0.000 0.300 104 V C 0.648 176.557 176.094 -0.308 0.000 1.034 104 V CA 0.340 62.533 62.300 -0.179 0.000 1.115 104 V CB 1.418 33.173 31.823 -0.112 0.000 0.934 104 V HN 0.536 nan 8.190 nan 0.000 0.485 105 L N 6.004 126.919 121.223 -0.514 0.000 2.287 105 L HA 0.749 5.089 4.340 0.000 0.000 0.287 105 L C -0.152 176.112 176.870 -1.010 0.000 1.022 105 L CA 0.821 55.201 54.840 -0.767 0.000 0.814 105 L CB 1.510 42.975 42.059 -0.990 0.000 1.217 105 L HN 0.714 nan 8.230 nan 0.000 0.420 106 S N 5.168 120.340 115.700 -0.880 0.000 2.579 106 S HA 0.702 5.172 4.470 0.000 0.000 0.272 106 S C -0.954 173.579 174.600 -0.112 0.000 1.141 106 S CA -0.864 56.993 58.200 -0.572 0.000 0.843 106 S CB 1.154 63.907 63.200 -0.744 0.000 1.122 106 S HN 0.557 nan 8.310 nan 0.000 0.468 107 M N 3.282 123.109 119.600 0.378 0.000 2.146 107 M HA 0.415 4.895 4.480 0.000 0.000 0.357 107 M C 0.590 177.292 176.300 0.671 0.000 1.261 107 M CA -0.328 55.277 55.300 0.508 0.000 1.106 107 M CB 0.306 33.110 32.600 0.341 0.000 1.612 107 M HN 0.819 nan 8.290 nan 0.000 0.470 108 A N 5.342 128.544 122.820 0.637 0.000 2.366 108 A HA 0.560 4.880 4.320 0.000 0.000 0.249 108 A C 0.311 178.140 177.584 0.408 0.000 1.084 108 A CA -0.306 52.071 52.037 0.568 0.000 0.794 108 A CB 0.376 19.594 19.000 0.364 0.000 1.034 108 A HN 1.031 nan 8.150 nan 0.000 0.491 109 N N -1.666 117.244 118.700 0.349 0.000 3.277 109 N HA 0.523 5.263 4.740 0.000 0.000 0.278 109 N C -0.667 174.918 175.510 0.126 0.000 1.544 109 N CA -0.226 52.926 53.050 0.170 0.000 0.869 109 N CB 1.420 39.956 38.487 0.082 0.000 1.584 109 N HN 0.676 nan 8.380 nan 0.000 0.564 110 A N -0.537 122.323 122.820 0.066 0.000 2.701 110 A HA 0.696 5.016 4.320 0.000 0.000 0.297 110 A C 0.687 178.289 177.584 0.029 0.000 1.197 110 A CA 0.298 52.365 52.037 0.050 0.000 0.963 110 A CB -0.819 18.204 19.000 0.039 0.000 1.175 110 A HN 1.395 nan 8.150 nan 0.000 0.531 111 G N -0.323 108.484 108.800 0.012 0.000 2.384 111 G HA2 0.144 4.104 3.960 0.000 0.000 0.668 111 G HA3 0.144 4.104 3.960 0.000 0.000 0.668 111 G C -3.465 171.432 174.900 -0.005 0.000 1.280 111 G CA -0.785 44.314 45.100 -0.002 0.000 0.992 111 G HN 0.085 nan 8.290 nan 0.000 0.512 112 P HA 0.223 nan 4.420 nan 0.000 0.265 112 P C 0.095 177.407 177.300 0.019 0.000 1.193 112 P CA 0.355 63.477 63.100 0.036 0.000 0.765 112 P CB 0.186 31.915 31.700 0.048 0.000 0.823 113 N N 0.305 119.010 118.700 0.008 0.000 2.738 113 N HA -0.133 4.607 4.740 0.000 0.000 0.249 113 N C -0.173 175.311 175.510 -0.043 0.000 1.047 113 N CA 1.489 54.519 53.050 -0.033 0.000 0.707 113 N CB -1.909 36.576 38.487 -0.003 0.000 0.937 113 N HN 0.596 nan 8.380 nan 0.000 0.545 114 T N -3.962 110.556 114.554 -0.061 0.000 3.380 114 T HA 0.148 4.499 4.350 0.000 0.000 0.289 114 T C 0.197 174.852 174.700 -0.076 0.000 1.012 114 T CA -0.638 61.439 62.100 -0.038 0.000 0.944 114 T CB 0.365 69.234 68.868 0.001 0.000 1.172 114 T HN 0.057 nan 8.240 nan 0.000 0.502 115 N N 1.461 120.012 118.700 -0.249 0.000 2.483 115 N HA 0.380 5.120 4.740 0.000 0.000 0.264 115 N C 0.730 176.177 175.510 -0.105 0.000 1.197 115 N CA 0.525 53.361 53.050 -0.357 0.000 0.927 115 N CB 1.624 39.439 38.487 -1.119 0.000 1.065 115 N HN 0.591 nan 8.380 nan 0.000 0.461 116 G N 0.359 109.230 108.800 0.117 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 0.501 175.585 174.900 0.306 0.000 1.815 116 G CA -0.027 45.213 45.100 0.233 0.000 0.739 116 G HN 0.520 nan 8.290 nan 0.000 0.807 117 S N -0.694 115.135 115.700 0.217 0.000 2.632 117 S HA 0.302 4.772 4.470 0.000 0.000 0.237 117 S C 0.562 175.486 174.600 0.539 0.000 1.037 117 S CA -0.182 58.235 58.200 0.361 0.000 1.009 117 S CB 0.306 63.617 63.200 0.185 0.000 0.974 117 S HN 0.390 nan 8.310 nan 0.000 0.544 118 Q N 1.281 121.291 119.800 0.349 0.000 2.327 118 Q HA 0.545 4.885 4.340 0.000 0.000 0.254 118 Q C -0.832 175.463 176.000 0.490 0.000 0.952 118 Q CA -0.213 55.794 55.803 0.340 0.000 0.884 118 Q CB 0.711 29.565 28.738 0.193 0.000 1.224 118 Q HN 0.645 nan 8.270 nan 0.000 0.422 119 F N 0.047 120.218 119.950 0.368 0.000 2.664 119 F HA 0.789 5.317 4.527 0.000 0.000 0.317 119 F C -1.384 174.635 175.800 0.366 0.000 1.108 119 F CA -1.701 56.532 58.000 0.388 0.000 0.957 119 F CB 1.072 40.359 39.000 0.477 0.000 1.365 119 F HN 0.407 nan 8.300 nan 0.000 0.475 120 F N -0.157 119.906 119.950 0.188 0.000 2.613 120 F HA 0.828 5.355 4.527 0.000 0.000 0.310 120 F C -2.182 173.691 175.800 0.122 0.000 1.085 120 F CA -1.782 56.225 58.000 0.011 0.000 0.945 120 F CB 1.619 40.527 39.000 -0.153 0.000 1.298 120 F HN 0.539 nan 8.300 nan 0.000 0.455 121 L N 3.090 124.442 121.223 0.216 0.000 2.298 121 L HA 0.500 4.840 4.340 0.000 0.000 0.284 121 L C -0.611 176.316 176.870 0.094 0.000 1.013 121 L CA -0.669 54.220 54.840 0.083 0.000 0.824 121 L CB 1.389 43.521 42.059 0.122 0.000 1.221 121 L HN 0.817 nan 8.230 nan 0.000 0.418 122 C N 1.206 120.552 119.300 0.076 0.000 2.652 122 C HA 0.247 4.707 4.460 0.000 0.000 0.412 122 C C 1.780 176.810 174.990 0.067 0.000 1.294 122 C CA -0.220 58.871 59.018 0.121 0.000 2.127 122 C CB 0.712 28.536 27.740 0.139 0.000 2.691 122 C HN 0.917 nan 8.230 nan 0.000 0.615 123 T N -1.540 113.065 114.554 0.085 0.000 3.054 123 T HA 0.326 4.676 4.350 0.000 0.000 0.255 123 T C 0.094 174.846 174.700 0.086 0.000 1.035 123 T CA 0.278 62.417 62.100 0.065 0.000 0.941 123 T CB -0.397 68.503 68.868 0.053 0.000 1.026 123 T HN 0.842 nan 8.240 nan 0.000 0.533 124 V N -2.433 117.553 119.914 0.120 0.000 3.182 124 V HA 0.625 4.745 4.120 0.000 0.000 0.308 124 V C -0.719 175.431 176.094 0.092 0.000 1.240 124 V CA -1.894 60.475 62.300 0.114 0.000 1.063 124 V CB 1.895 33.812 31.823 0.157 0.000 1.076 124 V HN 0.206 nan 8.190 nan 0.000 0.446 125 K N 1.214 121.660 120.400 0.076 0.000 2.412 125 K HA 0.400 4.720 4.320 0.000 0.000 0.281 125 K C 0.129 176.699 176.600 -0.049 0.000 1.027 125 K CA 0.707 57.020 56.287 0.042 0.000 0.989 125 K CB 0.773 33.307 32.500 0.058 0.000 0.935 125 K HN 1.164 nan 8.250 nan 0.000 0.475 126 T N 1.501 115.920 114.554 -0.225 0.000 3.532 126 T HA 0.079 4.429 4.350 0.000 0.000 0.241 126 T C 0.769 174.972 174.700 -0.829 0.000 1.238 126 T CA -0.746 60.807 62.100 -0.912 0.000 1.405 126 T CB 0.485 68.898 68.868 -0.758 0.000 0.971 126 T HN 0.747 nan 8.240 nan 0.000 0.640 127 E N 1.415 121.420 120.200 -0.325 0.000 2.265 127 E HA -0.198 4.152 4.350 0.000 0.000 0.196 127 E C 1.362 177.936 176.600 -0.043 0.000 0.996 127 E CA 1.030 57.390 56.400 -0.066 0.000 0.832 127 E CB -0.705 29.042 29.700 0.080 0.000 0.756 127 E HN 0.965 nan 8.360 nan 0.000 0.491 128 W N 1.133 122.421 121.300 -0.020 0.000 2.611 128 W HA 0.138 4.798 4.660 0.000 0.000 0.251 128 W C 1.493 177.994 176.519 -0.031 0.000 1.265 128 W CA 0.128 57.453 57.345 -0.033 0.000 1.295 128 W CB -0.527 28.895 29.460 -0.062 0.000 1.129 128 W HN -0.101 nan 8.180 nan 0.000 0.630 129 L N 0.916 121.855 121.223 -0.474 0.000 2.567 129 L HA 0.114 4.454 4.340 0.000 0.000 0.225 129 L C 0.373 177.200 176.870 -0.071 0.000 1.119 129 L CA -0.139 54.512 54.840 -0.315 0.000 0.871 129 L CB -0.736 40.867 42.059 -0.760 0.000 1.036 129 L HN -0.231 nan 8.230 nan 0.000 0.459 130 D N 1.225 121.640 120.400 0.024 0.000 2.488 130 D HA 0.202 4.843 4.640 0.000 0.000 0.238 130 D C 1.303 177.593 176.300 -0.016 0.000 1.138 130 D CA 1.387 55.502 54.000 0.191 0.000 0.873 130 D CB 1.051 41.940 40.800 0.149 0.000 1.183 130 D HN 0.267 nan 8.370 nan 0.000 0.458 131 G N 2.080 110.774 108.800 -0.177 0.000 2.179 131 G HA2 -0.381 3.579 3.960 0.000 0.000 0.260 131 G HA3 -0.381 3.579 3.960 0.000 0.000 0.260 131 G C 1.046 175.238 174.900 -1.181 0.000 0.977 131 G CA 0.747 45.381 45.100 -0.778 0.000 0.641 131 G HN 0.537 nan 8.290 nan 0.000 0.533 132 K N -0.995 119.086 120.400 -0.531 0.000 2.462 132 K HA 0.226 4.546 4.320 0.000 0.000 0.201 132 K C 0.455 176.958 176.600 -0.161 0.000 1.268 132 K CA 0.023 56.126 56.287 -0.307 0.000 0.933 132 K CB 0.579 33.029 32.500 -0.083 0.000 1.162 132 K HN 0.507 nan 8.250 nan 0.000 0.527 133 H N 0.314 119.588 119.070 0.339 0.000 2.538 133 H HA 0.267 4.823 4.556 0.000 0.000 0.353 133 H C -0.947 174.754 175.328 0.621 0.000 1.109 133 H CA -0.811 55.553 56.048 0.527 0.000 1.192 133 H CB 2.249 32.369 29.762 0.597 0.000 1.555 133 H HN -0.238 nan 8.280 nan 0.000 0.518 134 V N 4.210 124.447 119.914 0.538 0.000 2.405 134 V HA 0.008 4.129 4.120 0.000 0.000 0.264 134 V C 0.532 176.797 176.094 0.285 0.000 1.048 134 V CA -0.442 62.052 62.300 0.324 0.000 0.966 134 V CB 0.761 32.642 31.823 0.098 0.000 1.015 134 V HN 0.423 nan 8.190 nan 0.000 0.477 135 V N 7.309 127.302 119.914 0.131 0.000 2.508 135 V HA 0.185 4.306 4.120 0.000 0.000 0.281 135 V C 0.529 176.690 176.094 0.111 0.000 1.041 135 V CA 0.221 62.488 62.300 -0.055 0.000 1.016 135 V CB 0.484 32.168 31.823 -0.231 0.000 0.984 135 V HN 0.927 nan 8.190 nan 0.000 0.478 136 F N 2.066 121.927 119.950 -0.149 0.000 2.825 136 F HA 0.820 5.347 4.527 0.000 0.000 0.322 136 F C 0.462 175.914 175.800 -0.581 0.000 1.127 136 F CA -0.044 57.859 58.000 -0.162 0.000 1.164 136 F CB 0.240 39.169 39.000 -0.119 0.000 1.101 136 F HN 0.602 nan 8.300 nan 0.000 0.529 137 G N 1.191 109.268 108.800 -1.204 0.000 2.341 137 G HA2 0.573 4.533 3.960 0.000 0.000 0.299 137 G HA3 0.573 4.533 3.960 0.000 0.000 0.299 137 G C -1.949 172.374 174.900 -0.960 0.000 1.274 137 G CA -0.831 43.370 45.100 -1.498 0.000 0.853 137 G HN 0.525 nan 8.290 nan 0.000 0.493 138 R N -1.349 118.758 120.500 -0.656 0.000 2.629 138 R HA 0.658 4.998 4.340 0.000 0.000 0.266 138 R C -1.345 174.807 176.300 -0.248 0.000 1.051 138 R CA -0.883 55.019 56.100 -0.329 0.000 0.895 138 R CB 1.471 31.701 30.300 -0.116 0.000 1.246 138 R HN 0.508 nan 8.270 nan 0.000 0.459 139 V N 2.842 122.651 119.914 -0.175 0.000 2.585 139 V HA 0.034 4.154 4.120 0.000 0.000 0.296 139 V C 1.229 177.280 176.094 -0.073 0.000 1.035 139 V CA 0.394 62.624 62.300 -0.116 0.000 1.084 139 V CB 1.266 33.043 31.823 -0.078 0.000 0.953 139 V HN 0.750 nan 8.190 nan 0.000 0.483 140 V N 0.959 120.839 119.914 -0.057 0.000 3.562 140 V HA 0.479 4.599 4.120 0.000 0.000 0.270 140 V C 0.399 176.482 176.094 -0.018 0.000 1.418 140 V CA 0.202 62.484 62.300 -0.030 0.000 1.033 140 V CB -0.068 31.741 31.823 -0.023 0.000 0.820 140 V HN 0.830 nan 8.190 nan 0.000 0.441 141 E N 0.178 120.367 120.200 -0.017 0.000 2.356 141 E HA 0.612 4.962 4.350 0.000 0.000 0.275 141 E C 0.265 176.867 176.600 0.002 0.000 0.904 141 E CA -0.509 55.887 56.400 -0.006 0.000 0.757 141 E CB 1.858 31.557 29.700 -0.002 0.000 1.232 141 E HN 0.450 nan 8.360 nan 0.000 0.442 142 G N 1.401 110.206 108.800 0.007 0.000 2.149 142 G HA2 -0.258 3.702 3.960 0.000 0.000 0.235 142 G HA3 -0.258 3.702 3.960 0.000 0.000 0.235 142 G C 0.467 175.374 174.900 0.010 0.000 1.018 142 G CA 0.321 45.431 45.100 0.017 0.000 0.728 142 G HN 0.448 nan 8.290 nan 0.000 0.508 143 L N 1.238 122.461 121.223 0.000 0.000 2.191 143 L HA 0.051 4.391 4.340 0.000 0.000 0.212 143 L C 2.585 179.452 176.870 -0.004 0.000 1.103 143 L CA 2.839 57.676 54.840 -0.005 0.000 0.769 143 L CB -0.284 41.772 42.059 -0.007 0.000 0.908 143 L HN 0.507 nan 8.230 nan 0.000 0.438 144 D N -1.321 119.079 120.400 0.000 0.000 2.178 144 D HA -0.173 4.467 4.640 0.000 0.000 0.201 144 D C 1.924 178.222 176.300 -0.003 0.000 0.980 144 D CA 1.520 55.519 54.000 -0.000 0.000 0.842 144 D CB -0.709 40.093 40.800 0.003 0.000 0.948 144 D HN 0.322 nan 8.370 nan 0.000 0.472 145 V N 0.985 120.902 119.914 0.005 0.000 2.427 145 V HA -0.196 3.924 4.120 0.000 0.000 0.248 145 V C 2.957 179.034 176.094 -0.030 0.000 1.051 145 V CA 0.991 63.295 62.300 0.005 0.000 1.048 145 V CB -0.374 31.472 31.823 0.040 0.000 0.666 145 V HN 0.093 nan 8.190 nan 0.000 0.456 146 V N -0.084 119.809 119.914 -0.034 0.000 2.287 146 V HA -0.252 3.868 4.120 0.000 0.000 0.248 146 V C 2.650 178.696 176.094 -0.080 0.000 1.053 146 V CA 1.815 64.067 62.300 -0.079 0.000 1.027 146 V CB -0.746 31.048 31.823 -0.048 0.000 0.646 146 V HN 0.460 nan 8.190 nan 0.000 0.447 147 K N 0.479 120.854 120.400 -0.042 0.000 2.103 147 K HA -0.100 4.220 4.320 0.000 0.000 0.207 147 K C 2.287 178.865 176.600 -0.037 0.000 1.048 147 K CA 1.646 57.914 56.287 -0.032 0.000 0.930 147 K CB -0.929 31.563 32.500 -0.014 0.000 0.716 147 K HN 0.500 nan 8.250 nan 0.000 0.444 148 A N 1.057 123.856 122.820 -0.035 0.000 1.902 148 A HA -0.118 4.202 4.320 0.000 0.000 0.217 148 A C 2.549 180.102 177.584 -0.051 0.000 1.181 148 A CA 1.620 53.639 52.037 -0.030 0.000 0.623 148 A CB -0.653 18.337 19.000 -0.016 0.000 0.818 148 A HN 0.060 nan 8.150 nan 0.000 0.443 149 V N 0.101 119.959 119.914 -0.093 0.000 2.295 149 V HA -0.282 3.838 4.120 0.000 0.000 0.246 149 V C 2.526 178.549 176.094 -0.119 0.000 1.049 149 V CA 2.277 64.491 62.300 -0.143 0.000 1.024 149 V CB -0.772 30.859 31.823 -0.321 0.000 0.648 149 V HN 0.790 nan 8.190 nan 0.000 0.447 150 E N 0.833 120.966 120.200 -0.113 0.000 2.147 150 E HA -0.295 4.055 4.350 0.000 0.000 0.199 150 E C 2.214 178.791 176.600 -0.038 0.000 1.005 150 E CA 1.828 58.185 56.400 -0.071 0.000 0.810 150 E CB -0.186 29.486 29.700 -0.047 0.000 0.736 150 E HN 0.729 nan 8.360 nan 0.000 0.460 151 S N -0.107 115.574 115.700 -0.031 0.000 2.507 151 S HA -0.042 4.428 4.470 0.000 0.000 0.235 151 S C 1.299 175.891 174.600 -0.013 0.000 0.988 151 S CA 0.673 58.864 58.200 -0.016 0.000 0.944 151 S CB -0.100 63.093 63.200 -0.011 0.000 0.762 151 S HN 0.261 nan 8.310 nan 0.000 0.526 152 N N 1.506 120.194 118.700 -0.020 0.000 2.270 152 N HA 0.188 4.928 4.740 0.000 0.000 0.198 152 N C 0.728 176.232 175.510 -0.010 0.000 1.117 152 N CA 0.405 53.448 53.050 -0.011 0.000 0.845 152 N CB 0.566 39.048 38.487 -0.009 0.000 0.980 152 N HN 0.563 nan 8.380 nan 0.000 0.486 153 G N 0.254 109.044 108.800 -0.016 0.000 2.535 153 G HA2 0.460 4.420 3.960 0.000 0.000 0.303 153 G HA3 0.460 4.420 3.960 0.000 0.000 0.303 153 G C -0.226 174.675 174.900 0.001 0.000 1.237 153 G CA -0.198 44.895 45.100 -0.012 0.000 0.986 153 G HN 0.160 nan 8.290 nan 0.000 0.494 154 S N -1.805 113.898 115.700 0.006 0.000 2.627 154 S HA 0.320 4.790 4.470 0.000 0.000 0.283 154 S C 0.641 175.253 174.600 0.019 0.000 1.127 154 S CA -0.661 57.546 58.200 0.011 0.000 0.863 154 S CB 2.042 65.248 63.200 0.010 0.000 1.121 154 S HN 0.558 nan 8.310 nan 0.000 0.479 155 Q N 1.057 120.869 119.800 0.019 0.000 2.135 155 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 155 Q C 2.198 178.214 176.000 0.027 0.000 0.981 155 Q CA 1.870 57.688 55.803 0.025 0.000 0.856 155 Q CB -0.373 28.373 28.738 0.012 0.000 0.902 155 Q HN 0.934 nan 8.270 nan 0.000 0.425 156 S N -1.134 114.577 115.700 0.019 0.000 2.469 156 S HA -0.033 4.437 4.470 0.000 0.000 0.238 156 S C 1.624 176.236 174.600 0.021 0.000 0.998 156 S CA 0.977 59.188 58.200 0.018 0.000 0.957 156 S CB -0.033 63.175 63.200 0.014 0.000 0.764 156 S HN 0.594 nan 8.310 nan 0.000 0.514 157 G N 1.082 109.893 108.800 0.018 0.000 2.258 157 G HA2 -0.305 3.655 3.960 0.000 0.000 0.233 157 G HA3 -0.305 3.655 3.960 0.000 0.000 0.233 157 G C 0.056 174.958 174.900 0.002 0.000 1.006 157 G CA 0.217 45.321 45.100 0.005 0.000 0.620 157 G HN 0.797 nan 8.290 nan 0.000 0.511 158 K N 2.146 122.555 120.400 0.014 0.000 2.416 158 K HA 0.423 4.743 4.320 0.000 0.000 0.283 158 K C -2.225 174.383 176.600 0.014 0.000 1.037 158 K CA -1.292 55.007 56.287 0.019 0.000 0.995 158 K CB 0.702 33.214 32.500 0.021 0.000 0.938 158 K HN 0.126 nan 8.250 nan 0.000 0.475 159 P HA -0.069 nan 4.420 nan 0.000 0.274 159 P C 0.481 177.792 177.300 0.018 0.000 1.231 159 P CA -0.462 62.648 63.100 0.017 0.000 0.790 159 P CB 0.892 32.611 31.700 0.031 0.000 0.951 160 V N -0.611 119.312 119.914 0.013 0.000 3.052 160 V HA 0.098 4.219 4.120 0.000 0.000 0.254 160 V C 0.514 176.618 176.094 0.016 0.000 1.100 160 V CA 1.132 63.440 62.300 0.013 0.000 1.112 160 V CB -1.339 30.489 31.823 0.009 0.000 0.738 160 V HN 0.615 nan 8.190 nan 0.000 0.469 161 K N -1.039 119.374 120.400 0.020 0.000 2.548 161 K HA 0.466 4.786 4.320 0.000 0.000 0.282 161 K C -1.860 174.761 176.600 0.035 0.000 1.006 161 K CA -0.883 55.419 56.287 0.025 0.000 0.892 161 K CB 1.054 33.566 32.500 0.021 0.000 1.499 161 K HN -0.084 nan 8.250 nan 0.000 0.433 162 D N 1.107 121.530 120.400 0.038 0.000 2.371 162 D HA 0.151 4.791 4.640 0.000 0.000 0.256 162 D C -0.716 175.623 176.300 0.064 0.000 1.193 162 D CA -0.048 53.983 54.000 0.051 0.000 0.881 162 D CB 0.429 41.254 40.800 0.042 0.000 1.143 162 D HN 0.426 nan 8.370 nan 0.000 0.473 163 C N 4.602 123.961 119.300 0.098 0.000 2.225 163 C HA 0.438 4.898 4.460 0.000 0.000 0.323 163 C C 0.467 175.584 174.990 0.212 0.000 1.164 163 C CA -0.855 58.250 59.018 0.145 0.000 1.565 163 C CB -0.977 26.849 27.740 0.144 0.000 2.124 163 C HN 0.527 nan 8.230 nan 0.000 0.461 164 M N 3.374 123.058 119.600 0.140 0.000 2.508 164 M HA 0.585 5.065 4.480 0.000 0.000 0.327 164 M C -0.703 175.636 176.300 0.064 0.000 1.160 164 M CA -0.510 54.833 55.300 0.072 0.000 0.980 164 M CB 1.082 33.702 32.600 0.034 0.000 1.693 164 M HN 0.537 nan 8.290 nan 0.000 0.452 165 I N 4.292 124.822 120.570 -0.066 0.000 2.243 165 I HA 0.130 4.300 4.170 0.000 0.000 0.297 165 I C 1.021 177.095 176.117 -0.072 0.000 1.161 165 I CA -0.215 61.005 61.300 -0.134 0.000 1.298 165 I CB 0.526 38.249 38.000 -0.461 0.000 1.475 165 I HN 0.902 nan 8.210 nan 0.000 0.561 166 A N 4.107 126.935 122.820 0.013 0.000 1.968 166 A HA -0.065 4.255 4.320 0.000 0.000 0.217 166 A C 0.767 178.363 177.584 0.020 0.000 1.169 166 A CA 1.258 53.307 52.037 0.019 0.000 0.638 166 A CB -0.051 18.981 19.000 0.053 0.000 0.812 166 A HN 0.628 nan 8.150 nan 0.000 0.446 167 D N -3.003 117.434 120.400 0.061 0.000 2.583 167 D HA 0.554 5.195 4.640 0.000 0.000 0.248 167 D C -1.108 175.213 176.300 0.035 0.000 1.209 167 D CA 0.255 54.301 54.000 0.077 0.000 0.848 167 D CB 2.019 42.942 40.800 0.205 0.000 1.431 167 D HN 0.523 nan 8.370 nan 0.000 0.436 168 C N -0.186 119.025 119.300 -0.148 0.000 3.306 168 C HA 1.088 5.548 4.460 0.000 0.000 0.335 168 C C 0.025 174.562 174.990 -0.756 0.000 1.382 168 C CA 0.032 58.720 59.018 -0.550 0.000 1.254 168 C CB 1.121 28.819 27.740 -0.069 0.000 1.555 168 C HN 0.895 nan 8.230 nan 0.000 0.463 169 G N 0.146 108.316 108.800 -1.049 0.000 2.323 169 G HA2 0.486 4.446 3.960 0.000 0.000 0.291 169 G HA3 0.486 4.446 3.960 0.000 0.000 0.291 169 G C -2.327 172.476 174.900 -0.161 0.000 1.278 169 G CA -0.130 44.743 45.100 -0.379 0.000 0.860 169 G HN 1.202 nan 8.290 nan 0.000 0.504 170 Q N -0.288 119.572 119.800 0.099 0.000 2.312 170 Q HA 0.725 5.065 4.340 0.000 0.000 0.263 170 Q C -0.717 175.422 176.000 0.233 0.000 0.995 170 Q CA -0.733 55.158 55.803 0.146 0.000 0.853 170 Q CB 1.542 30.322 28.738 0.070 0.000 1.300 170 Q HN 0.523 nan 8.270 nan 0.000 0.448 171 L N 3.630 124.979 121.223 0.211 0.000 2.375 171 L HA 0.455 4.795 4.340 0.000 0.000 0.268 171 L C -0.177 176.739 176.870 0.077 0.000 1.058 171 L CA -0.750 54.173 54.840 0.138 0.000 0.803 171 L CB 1.204 43.327 42.059 0.107 0.000 1.212 171 L HN 0.908 nan 8.230 nan 0.000 0.451 172 K N 0.000 120.428 120.400 0.047 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.305 56.287 0.030 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