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 2zc0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYTKYLAGR ANWIKGSALA DVMKKASELQ KKGVKLISLA AGDPDPELIP DATA SEQUENCE RAVLGEIAKE VLEKEPKSVM YTPANGIPEL REELAAFLKK YDHLEVSPEN DATA SEQUENCE IVITIGGTGA LDLLGRVLID PGDVVITENP SYINTLLAFE QLGAKIEGVP DATA SEQUENCE VDNDGMRVDL LEEKIKELKA KGQKVKLIYT IPTGQNPMGV TMSMERRKAL DATA SEQUENCE LEIASKYDLL IIEDTAYNFM RYEGGDIVPL KALDNEGRVI VAGTLSKVLG DATA SEQUENCE TGFRIGWIIA EGEILKKVLM QKQPIDFCAP AISQYIALEY LKRGYFEKYH DATA SEQUENCE LEGALLGYKE KRDIMLKALE NHLPNAEFTK PIAGMFVMFF LPEGADGISF DATA SEQUENCE ANELMEREGV VVVPGKPFYT DESGKNAIRL NFSRPSKEEI PIGIKKLAKL DATA SEQUENCE YKEKF 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 0.000 176.101 176.300 -0.332 0.000 1.140 1 M CA 0.000 55.130 55.300 -0.284 0.000 0.988 1 M CB 0.000 32.282 32.600 -0.531 0.000 1.302 2 D N 2.195 122.466 120.400 -0.215 0.000 2.441 2 D HA 0.249 4.889 4.640 -0.000 0.000 0.221 2 D C -0.210 176.074 176.300 -0.027 0.000 1.156 2 D CA 0.292 54.242 54.000 -0.083 0.000 0.896 2 D CB 0.201 40.978 40.800 -0.039 0.000 1.028 2 D HN 0.482 nan 8.370 nan 0.000 0.509 3 Y N 1.557 121.966 120.300 0.182 0.000 2.583 3 Y HA -0.042 4.508 4.550 -0.000 0.000 0.293 3 Y C 2.446 178.500 175.900 0.257 0.000 1.157 3 Y CA 0.296 58.572 58.100 0.292 0.000 1.315 3 Y CB 0.137 38.660 38.460 0.104 0.000 1.021 3 Y HN 0.307 nan 8.280 nan 0.000 0.536 4 T N 0.082 114.770 114.554 0.224 0.000 2.759 4 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 4 T C 1.874 176.596 174.700 0.036 0.000 1.042 4 T CA 1.310 63.475 62.100 0.109 0.000 1.140 4 T CB -0.079 68.819 68.868 0.049 0.000 0.864 4 T HN 0.297 nan 8.240 nan 0.000 0.455 5 K N 0.320 120.682 120.400 -0.063 0.000 2.360 5 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 5 K C 1.521 177.912 176.600 -0.349 0.000 1.046 5 K CA 1.066 57.197 56.287 -0.262 0.000 0.945 5 K CB -0.220 32.020 32.500 -0.433 0.000 0.750 5 K HN 0.558 nan 8.250 nan 0.000 0.464 6 Y N 0.843 121.154 120.300 0.019 0.000 2.510 6 Y HA 0.151 4.701 4.550 0.000 0.000 0.273 6 Y C 1.159 177.067 175.900 0.012 0.000 1.119 6 Y CA -0.413 57.703 58.100 0.026 0.000 1.286 6 Y CB -0.149 38.352 38.460 0.069 0.000 1.061 6 Y HN -0.153 nan 8.280 nan 0.000 0.542 7 L N 0.724 122.028 121.223 0.136 0.000 2.499 7 L HA 0.125 4.465 4.340 -0.000 0.000 0.281 7 L C 0.728 177.595 176.870 -0.005 0.000 1.234 7 L CA -0.409 54.467 54.840 0.059 0.000 0.839 7 L CB 0.226 42.304 42.059 0.033 0.000 1.104 7 L HN 0.122 nan 8.230 nan 0.000 0.500 8 A N 1.701 124.501 122.820 -0.034 0.000 2.340 8 A HA 0.438 4.758 4.320 -0.000 0.000 0.268 8 A C 1.219 178.711 177.584 -0.153 0.000 1.100 8 A CA 0.098 52.085 52.037 -0.083 0.000 0.803 8 A CB 0.825 19.775 19.000 -0.084 0.000 1.043 8 A HN 0.943 nan 8.150 nan 0.000 0.488 9 G N 0.946 109.625 108.800 -0.202 0.000 2.462 9 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 9 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 9 G C 1.384 175.970 174.900 -0.524 0.000 1.121 9 G CA 1.036 45.963 45.100 -0.289 0.000 0.758 9 G HN 0.923 nan 8.290 nan 0.000 0.559 10 R N 0.230 120.365 120.500 -0.608 0.000 2.235 10 R HA 0.361 4.701 4.340 -0.000 0.000 0.213 10 R C 2.490 178.541 176.300 -0.414 0.000 1.059 10 R CA 1.018 56.568 56.100 -0.917 0.000 0.997 10 R CB -0.417 29.517 30.300 -0.610 0.000 0.884 10 R HN 0.167 nan 8.270 nan 0.000 0.462 11 A N 1.956 124.635 122.820 -0.236 0.000 2.070 11 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 11 A C 1.609 179.152 177.584 -0.068 0.000 1.159 11 A CA 1.375 53.356 52.037 -0.092 0.000 0.656 11 A CB -0.718 18.247 19.000 -0.059 0.000 0.800 11 A HN 0.561 nan 8.150 nan 0.000 0.453 12 N N -1.184 117.422 118.700 -0.157 0.000 2.453 12 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 12 N C 0.926 176.490 175.510 0.090 0.000 1.041 12 N CA 0.778 53.786 53.050 -0.069 0.000 0.900 12 N CB -0.105 38.310 38.487 -0.121 0.000 0.961 12 N HN 0.689 nan 8.380 nan 0.000 0.443 13 W N 1.257 122.556 121.300 -0.002 0.000 2.800 13 W HA 0.227 4.887 4.660 -0.000 0.000 0.249 13 W C 0.368 176.880 176.519 -0.011 0.000 1.294 13 W CA -0.215 57.127 57.345 -0.005 0.000 1.402 13 W CB -0.514 28.945 29.460 -0.003 0.000 1.126 13 W HN -0.061 nan 8.180 nan 0.000 0.652 14 I N 2.552 123.230 120.570 0.180 0.000 2.416 14 I HA 0.103 4.273 4.170 -0.000 0.000 0.288 14 I C 0.577 176.731 176.117 0.061 0.000 1.051 14 I CA 0.164 61.521 61.300 0.095 0.000 1.375 14 I CB 0.374 38.407 38.000 0.055 0.000 1.407 14 I HN -0.208 nan 8.210 nan 0.000 0.516 15 K N 4.229 124.649 120.400 0.034 0.000 2.439 15 K HA 0.734 5.054 4.320 -0.000 0.000 0.260 15 K C -0.201 176.393 176.600 -0.010 0.000 1.032 15 K CA -1.062 55.235 56.287 0.016 0.000 0.882 15 K CB 1.169 33.682 32.500 0.020 0.000 1.420 15 K HN 0.502 nan 8.250 nan 0.000 0.455 16 G N -0.179 108.614 108.800 -0.011 0.000 2.594 16 G HA2 0.272 4.232 3.960 -0.000 0.000 0.243 16 G HA3 0.272 4.232 3.960 -0.000 0.000 0.243 16 G C -0.845 174.028 174.900 -0.046 0.000 1.229 16 G CA -0.554 44.532 45.100 -0.024 0.000 0.843 16 G HN 0.389 nan 8.290 nan 0.000 0.578 17 S N 0.029 115.695 115.700 -0.057 0.000 2.669 17 S HA 0.499 4.969 4.470 -0.000 0.000 0.315 17 S C 1.207 175.767 174.600 -0.066 0.000 1.106 17 S CA 0.174 58.320 58.200 -0.090 0.000 1.107 17 S CB 1.035 64.165 63.200 -0.117 0.000 0.990 17 S HN 1.100 nan 8.310 nan 0.000 0.471 18 A N 4.523 127.307 122.820 -0.059 0.000 1.940 18 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 18 A C 2.424 180.001 177.584 -0.010 0.000 1.176 18 A CA 2.140 54.165 52.037 -0.020 0.000 0.631 18 A CB -1.372 17.628 19.000 0.001 0.000 0.814 18 A HN 1.630 nan 8.150 nan 0.000 0.446 19 L N -2.249 118.944 121.223 -0.051 0.000 2.642 19 L HA 0.445 4.785 4.340 -0.000 0.000 0.236 19 L C 2.183 179.058 176.870 0.009 0.000 1.169 19 L CA 2.222 57.058 54.840 -0.007 0.000 0.851 19 L CB -1.893 40.111 42.059 -0.092 0.000 0.968 19 L HN 0.820 nan 8.230 nan 0.000 0.453 20 A N -2.273 120.541 122.820 -0.011 0.000 2.498 20 A HA 0.421 4.741 4.320 -0.000 0.000 0.238 20 A C 1.773 179.359 177.584 0.002 0.000 1.225 20 A CA 1.301 53.337 52.037 -0.002 0.000 0.978 20 A CB -0.284 18.704 19.000 -0.019 0.000 1.142 20 A HN 0.636 nan 8.150 nan 0.000 0.552 21 D N -0.219 120.182 120.400 0.002 0.000 2.154 21 D HA 0.258 4.898 4.640 -0.000 0.000 0.211 21 D C 1.943 178.253 176.300 0.016 0.000 0.977 21 D CA 1.752 55.756 54.000 0.007 0.000 0.869 21 D CB -0.913 39.890 40.800 0.006 0.000 1.022 21 D HN 0.747 nan 8.370 nan 0.000 0.461 22 V N -0.146 119.784 119.914 0.025 0.000 2.759 22 V HA 0.262 4.382 4.120 -0.000 0.000 0.256 22 V C 2.994 179.107 176.094 0.032 0.000 1.080 22 V CA 3.412 65.731 62.300 0.031 0.000 1.101 22 V CB -1.247 30.602 31.823 0.044 0.000 0.698 22 V HN 0.669 nan 8.190 nan 0.000 0.477 23 M N -0.260 119.361 119.600 0.034 0.000 2.492 23 M HA 0.312 4.792 4.480 -0.000 0.000 0.262 23 M C 2.251 178.566 176.300 0.025 0.000 1.090 23 M CA 2.239 57.561 55.300 0.037 0.000 1.110 23 M CB -1.706 30.921 32.600 0.044 0.000 1.407 23 M HN 0.759 nan 8.290 nan 0.000 0.470 24 K N 0.486 120.897 120.400 0.018 0.000 2.361 24 K HA 0.443 4.763 4.320 -0.000 0.000 0.194 24 K C 2.052 178.659 176.600 0.011 0.000 1.032 24 K CA 1.211 57.506 56.287 0.012 0.000 1.048 24 K CB -1.046 31.459 32.500 0.008 0.000 0.842 24 K HN 0.816 nan 8.250 nan 0.000 0.526 25 K N 0.150 120.558 120.400 0.013 0.000 2.365 25 K HA 0.535 4.855 4.320 -0.000 0.000 0.197 25 K C 2.344 178.949 176.600 0.009 0.000 1.042 25 K CA 1.186 57.479 56.287 0.010 0.000 0.987 25 K CB -0.317 32.191 32.500 0.012 0.000 0.779 25 K HN 0.573 nan 8.250 nan 0.000 0.484 26 A N 0.363 123.191 122.820 0.013 0.000 1.997 26 A HA 0.393 4.713 4.320 -0.000 0.000 0.212 26 A C 2.752 180.342 177.584 0.010 0.000 1.178 26 A CA 1.457 53.501 52.037 0.012 0.000 0.698 26 A CB -0.462 18.549 19.000 0.018 0.000 0.842 26 A HN 0.646 nan 8.150 nan 0.000 0.458 27 S N -0.226 115.481 115.700 0.011 0.000 2.442 27 S HA 0.081 4.551 4.470 -0.000 0.000 0.236 27 S C 1.820 176.423 174.600 0.005 0.000 1.007 27 S CA 1.946 60.151 58.200 0.008 0.000 0.965 27 S CB -0.436 62.769 63.200 0.008 0.000 0.773 27 S HN 0.767 nan 8.310 nan 0.000 0.504 28 E N 0.258 120.461 120.200 0.004 0.000 2.170 28 E HA 0.406 4.756 4.350 -0.000 0.000 0.191 28 E C 2.338 178.939 176.600 0.001 0.000 0.981 28 E CA 1.129 57.530 56.400 0.002 0.000 0.830 28 E CB -1.535 28.166 29.700 0.002 0.000 0.775 28 E HN 1.012 nan 8.360 nan 0.000 0.470 29 L N 0.118 121.341 121.223 0.001 0.000 2.072 29 L HA 0.171 4.511 4.340 -0.000 0.000 0.205 29 L C 2.955 179.824 176.870 -0.001 0.000 1.079 29 L CA 2.781 57.621 54.840 -0.001 0.000 0.752 29 L CB -1.970 40.088 42.059 -0.002 0.000 0.906 29 L HN 0.682 nan 8.230 nan 0.000 0.436 30 Q N 0.503 120.304 119.800 0.001 0.000 1.993 30 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 30 Q C 2.161 178.161 176.000 0.000 0.000 0.984 30 Q CA 2.139 57.943 55.803 0.001 0.000 0.837 30 Q CB -1.220 27.520 28.738 0.004 0.000 0.902 30 Q HN 1.076 nan 8.270 nan 0.000 0.423 31 K N 0.810 121.210 120.400 0.000 0.000 2.480 31 K HA 0.560 4.880 4.320 -0.000 0.000 0.241 31 K C 0.738 177.337 176.600 -0.002 0.000 1.261 31 K CA 0.754 57.040 56.287 -0.001 0.000 1.193 31 K CB -1.340 nan 32.500 nan 0.000 1.598 31 K HN 1.093 nan 8.250 nan 0.000 0.278 32 K N -1.470 118.929 120.400 -0.002 0.000 2.313 32 K HA 0.449 4.769 4.320 -0.000 0.000 0.159 32 K C 1.417 178.015 176.600 -0.003 0.000 1.815 32 K CA 1.015 57.300 56.287 -0.003 0.000 1.013 32 K CB -0.885 nan 32.500 nan 0.000 1.728 32 K HN 1.825 nan 8.250 nan 0.000 0.502 33 G N -0.679 108.119 108.800 -0.003 0.000 2.792 33 G HA2 0.264 4.224 3.960 -0.000 0.000 0.201 33 G HA3 0.264 4.224 3.960 -0.000 0.000 0.201 33 G C 1.277 176.175 174.900 -0.004 0.000 1.322 33 G CA 0.473 45.571 45.100 -0.004 0.000 0.910 33 G HN 1.756 nan 8.290 nan 0.000 0.535 34 V N 1.829 121.740 119.914 -0.005 0.000 2.742 34 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 34 V C 0.925 177.017 176.094 -0.005 0.000 1.133 34 V CA 2.567 64.863 62.300 -0.006 0.000 1.284 34 V CB -0.792 31.027 31.823 -0.007 0.000 0.850 34 V HN 1.792 nan 8.190 nan 0.000 0.494 35 K N 4.826 125.222 120.400 -0.006 0.000 2.267 35 K HA 0.860 5.180 4.320 -0.000 0.000 0.282 35 K C -0.574 176.023 176.600 -0.005 0.000 1.078 35 K CA 0.366 56.650 56.287 -0.004 0.000 0.903 35 K CB 0.600 33.097 32.500 -0.005 0.000 1.111 35 K HN 2.491 nan 8.250 nan 0.000 0.475 36 L N 0.644 121.865 121.223 -0.002 0.000 2.325 36 L HA 0.919 5.259 4.340 -0.000 0.000 0.278 36 L C 0.531 177.401 176.870 0.001 0.000 1.023 36 L CA -0.673 54.166 54.840 -0.002 0.000 0.811 36 L CB 0.823 42.883 42.059 0.001 0.000 1.249 36 L HN 1.287 nan 8.230 nan 0.000 0.431 37 I N 1.590 122.159 120.570 -0.001 0.000 2.330 37 I HA 0.726 4.896 4.170 -0.000 0.000 0.286 37 I C 0.479 176.601 176.117 0.008 0.000 1.025 37 I CA -0.465 60.836 61.300 0.002 0.000 1.197 37 I CB 0.623 38.620 38.000 -0.006 0.000 1.358 37 I HN 0.976 nan 8.210 nan 0.000 0.467 38 S N 4.222 119.933 115.700 0.017 0.000 2.480 38 S HA 0.749 5.219 4.470 -0.000 0.000 0.286 38 S C -0.008 174.613 174.600 0.036 0.000 1.180 38 S CA -0.208 58.008 58.200 0.028 0.000 1.075 38 S CB 0.879 64.099 63.200 0.034 0.000 0.996 38 S HN 0.708 nan 8.310 nan 0.000 0.487 39 L N 4.440 125.688 121.223 0.042 0.000 3.267 39 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 39 L C 1.055 177.974 176.870 0.082 0.000 1.260 39 L CA 0.225 55.097 54.840 0.053 0.000 1.034 39 L CB -0.253 41.827 42.059 0.034 0.000 1.413 39 L HN 0.765 nan 8.230 nan 0.000 0.594 40 A N 0.010 122.883 122.820 0.087 0.000 2.901 40 A HA 0.699 5.019 4.320 -0.000 0.000 0.212 40 A C 1.213 178.897 177.584 0.166 0.000 2.026 40 A CA 0.476 52.581 52.037 0.114 0.000 0.806 40 A CB -0.951 18.103 19.000 0.091 0.000 1.353 40 A HN 0.239 nan 8.150 nan 0.000 0.496 41 A N -0.726 122.178 122.820 0.140 0.000 2.639 41 A HA 0.337 4.657 4.320 -0.000 0.000 0.229 41 A C 0.963 178.674 177.584 0.211 0.000 1.062 41 A CA 0.577 52.711 52.037 0.162 0.000 0.761 41 A CB -0.549 18.515 19.000 0.107 0.000 0.988 41 A HN 1.501 nan 8.150 nan 0.000 0.510 42 G N 1.445 110.406 108.800 0.267 0.000 3.943 42 G HA2 0.403 4.363 3.960 -0.000 0.000 0.275 42 G HA3 0.403 4.363 3.960 -0.000 0.000 0.275 42 G C -0.251 174.701 174.900 0.087 0.000 1.234 42 G CA -0.262 44.994 45.100 0.260 0.000 1.522 42 G HN 0.731 nan 8.290 nan 0.000 0.636 43 D N 1.054 121.482 120.400 0.047 0.000 2.294 43 D HA 0.309 4.949 4.640 -0.000 0.000 0.250 43 D C -2.113 174.193 176.300 0.010 0.000 1.058 43 D CA -0.891 53.130 54.000 0.035 0.000 0.950 43 D CB 2.616 43.444 40.800 0.047 0.000 1.158 43 D HN 0.126 nan 8.370 nan 0.000 0.453 44 P HA 0.097 nan 4.420 nan 0.000 0.280 44 P C -0.467 176.962 177.300 0.215 0.000 1.272 44 P CA -0.533 62.639 63.100 0.121 0.000 0.819 44 P CB 1.029 32.830 31.700 0.169 0.000 1.122 45 D N 1.513 122.142 120.400 0.382 0.000 2.346 45 D HA 0.050 4.690 4.640 -0.000 0.000 0.260 45 D C -1.167 175.218 176.300 0.141 0.000 1.252 45 D CA -1.964 52.164 54.000 0.212 0.000 0.895 45 D CB 0.542 41.425 40.800 0.138 0.000 1.097 45 D HN 0.164 nan 8.370 nan 0.000 0.489 46 P HA -0.101 nan 4.420 nan 0.000 0.228 46 P C 0.519 177.847 177.300 0.047 0.000 1.151 46 P CA 0.721 63.862 63.100 0.068 0.000 0.770 46 P CB 0.621 32.348 31.700 0.044 0.000 0.786 47 E N -0.367 119.854 120.200 0.034 0.000 2.400 47 E HA 0.113 4.463 4.350 -0.000 0.000 0.195 47 E C 1.950 178.550 176.600 -0.000 0.000 1.012 47 E CA 0.312 56.719 56.400 0.012 0.000 0.875 47 E CB -0.308 29.394 29.700 0.004 0.000 0.859 47 E HN 0.390 nan 8.360 nan 0.000 0.498 48 L N 0.581 121.801 121.223 -0.005 0.000 2.592 48 L HA 0.235 4.575 4.340 -0.000 0.000 0.227 48 L C 0.774 177.668 176.870 0.039 0.000 1.127 48 L CA 0.073 54.886 54.840 -0.044 0.000 0.884 48 L CB 0.227 42.152 42.059 -0.223 0.000 1.065 48 L HN -0.078 nan 8.230 nan 0.000 0.457 49 I N 1.959 122.570 120.570 0.068 0.000 2.359 49 I HA 0.188 4.358 4.170 -0.000 0.000 0.294 49 I C -1.685 174.434 176.117 0.004 0.000 0.987 49 I CA -1.857 59.496 61.300 0.089 0.000 1.225 49 I CB 1.726 39.800 38.000 0.123 0.000 1.366 49 I HN -0.181 nan 8.210 nan 0.000 0.466 50 P HA 0.080 nan 4.420 nan 0.000 0.235 50 P C 0.492 177.691 177.300 -0.170 0.000 1.720 50 P CA -0.031 62.896 63.100 -0.288 0.000 1.003 50 P CB -0.090 31.098 31.700 -0.853 0.000 1.968 51 R N 1.451 121.915 120.500 -0.060 0.000 2.112 51 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 51 R C 2.144 178.426 176.300 -0.029 0.000 1.137 51 R CA 2.059 58.154 56.100 -0.009 0.000 0.944 51 R CB -1.318 28.986 30.300 0.006 0.000 0.857 51 R HN 0.333 nan 8.270 nan 0.000 0.435 52 A N 0.913 123.697 122.820 -0.060 0.000 1.873 52 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 52 A C 2.507 180.047 177.584 -0.074 0.000 1.193 52 A CA 2.003 54.007 52.037 -0.054 0.000 0.629 52 A CB -0.819 18.147 19.000 -0.055 0.000 0.826 52 A HN 0.144 nan 8.150 nan 0.000 0.447 53 V N 0.283 120.097 119.914 -0.165 0.000 2.255 53 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 53 V C 2.582 178.628 176.094 -0.080 0.000 1.051 53 V CA 2.158 64.335 62.300 -0.204 0.000 1.018 53 V CB -0.950 30.559 31.823 -0.523 0.000 0.641 53 V HN 0.585 nan 8.190 nan 0.000 0.445 54 L N 0.455 121.646 121.223 -0.054 0.000 2.127 54 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 54 L C 2.605 179.518 176.870 0.073 0.000 1.089 54 L CA 1.658 56.526 54.840 0.047 0.000 0.757 54 L CB -1.170 40.943 42.059 0.090 0.000 0.899 54 L HN 0.515 nan 8.230 nan 0.000 0.434 55 G N -0.751 108.077 108.800 0.046 0.000 2.408 55 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 55 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 55 G C 1.511 176.437 174.900 0.043 0.000 1.150 55 G CA 0.240 45.370 45.100 0.049 0.000 0.776 55 G HN 0.269 nan 8.290 nan 0.000 0.542 56 E N 0.362 120.580 120.200 0.030 0.000 2.046 56 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 56 E C 2.560 179.195 176.600 0.058 0.000 0.982 56 E CA 1.100 57.523 56.400 0.037 0.000 0.800 56 E CB -0.236 29.481 29.700 0.029 0.000 0.756 56 E HN 0.616 nan 8.360 nan 0.000 0.449 57 I N -0.132 120.487 120.570 0.082 0.000 2.394 57 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 57 I C 2.204 178.368 176.117 0.080 0.000 1.136 57 I CA 1.623 62.983 61.300 0.100 0.000 1.425 57 I CB -0.271 37.822 38.000 0.154 0.000 1.079 57 I HN -0.081 nan 8.210 nan 0.000 0.425 58 A N 1.248 124.117 122.820 0.082 0.000 1.883 58 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 58 A C 2.501 180.118 177.584 0.055 0.000 1.186 58 A CA 2.168 54.255 52.037 0.084 0.000 0.624 58 A CB -0.862 18.202 19.000 0.107 0.000 0.822 58 A HN 0.601 nan 8.150 nan 0.000 0.444 59 K N -0.167 120.259 120.400 0.045 0.000 2.009 59 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 59 K C 2.119 178.729 176.600 0.017 0.000 1.049 59 K CA 1.857 58.160 56.287 0.027 0.000 0.929 59 K CB -0.303 32.212 32.500 0.024 0.000 0.714 59 K HN 0.617 nan 8.250 nan 0.000 0.440 60 E N 0.203 120.417 120.200 0.023 0.000 2.033 60 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 60 E C 1.961 178.556 176.600 -0.009 0.000 1.011 60 E CA 2.037 58.445 56.400 0.013 0.000 0.815 60 E CB -0.082 29.636 29.700 0.029 0.000 0.755 60 E HN 0.186 nan 8.360 nan 0.000 0.451 61 V N 1.341 121.253 119.914 -0.004 0.000 2.282 61 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 61 V C 2.558 178.602 176.094 -0.083 0.000 1.057 61 V CA 1.890 64.159 62.300 -0.051 0.000 1.032 61 V CB -0.494 31.332 31.823 0.005 0.000 0.645 61 V HN 0.371 nan 8.190 nan 0.000 0.447 62 L N 0.126 121.328 121.223 -0.036 0.000 2.083 62 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 62 L C 2.697 179.538 176.870 -0.048 0.000 1.083 62 L CA 2.221 57.038 54.840 -0.039 0.000 0.752 62 L CB -0.549 41.505 42.059 -0.009 0.000 0.899 62 L HN 0.618 nan 8.230 nan 0.000 0.433 63 E N -0.175 120.003 120.200 -0.037 0.000 2.122 63 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 63 E C 1.888 178.461 176.600 -0.045 0.000 0.977 63 E CA 0.532 56.912 56.400 -0.034 0.000 0.820 63 E CB -0.021 29.667 29.700 -0.019 0.000 0.770 63 E HN 0.377 nan 8.360 nan 0.000 0.462 64 K N 0.134 120.501 120.400 -0.055 0.000 2.262 64 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 64 K C 0.290 176.831 176.600 -0.098 0.000 1.049 64 K CA 0.455 56.705 56.287 -0.062 0.000 0.979 64 K CB 0.413 32.885 32.500 -0.048 0.000 0.773 64 K HN -0.029 nan 8.250 nan 0.000 0.474 65 E N 1.545 121.652 120.200 -0.155 0.000 2.149 65 E HA 0.103 4.453 4.350 -0.000 0.000 0.255 65 E C -2.066 174.401 176.600 -0.222 0.000 0.888 65 E CA -2.743 53.511 56.400 -0.242 0.000 0.742 65 E CB 1.285 30.700 29.700 -0.476 0.000 1.164 65 E HN -0.160 nan 8.360 nan 0.000 0.422 66 P HA -0.176 nan 4.420 nan 0.000 0.221 66 P C 0.417 177.665 177.300 -0.087 0.000 1.145 66 P CA 1.026 64.071 63.100 -0.093 0.000 0.795 66 P CB 0.408 32.074 31.700 -0.057 0.000 0.775 67 K N 0.465 120.796 120.400 -0.114 0.000 2.288 67 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 67 K C 2.210 178.832 176.600 0.036 0.000 1.048 67 K CA 1.365 57.647 56.287 -0.008 0.000 0.956 67 K CB -0.341 32.216 32.500 0.095 0.000 0.746 67 K HN 0.205 nan 8.250 nan 0.000 0.461 68 S N -0.045 115.551 115.700 -0.173 0.000 2.584 68 S HA -0.063 4.407 4.470 -0.000 0.000 0.240 68 S C 1.525 176.154 174.600 0.048 0.000 0.975 68 S CA 0.611 58.802 58.200 -0.015 0.000 0.949 68 S CB 0.107 63.210 63.200 -0.162 0.000 0.761 68 S HN 0.033 nan 8.310 nan 0.000 0.536 69 V N 0.152 120.065 119.914 -0.002 0.000 3.432 69 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 69 V C 0.309 176.358 176.094 -0.075 0.000 1.464 69 V CA 0.162 62.443 62.300 -0.032 0.000 1.046 69 V CB 0.104 31.898 31.823 -0.049 0.000 0.887 69 V HN 0.478 nan 8.190 nan 0.000 0.441 70 M N -1.589 117.985 119.600 -0.043 0.000 2.821 70 M HA 0.514 4.994 4.480 -0.000 0.000 0.304 70 M C -0.600 175.678 176.300 -0.036 0.000 1.233 70 M CA -0.832 54.404 55.300 -0.106 0.000 0.851 70 M CB 1.387 33.968 32.600 -0.032 0.000 1.723 70 M HN -0.051 nan 8.290 nan 0.000 0.493 71 Y N 0.708 121.016 120.300 0.013 0.000 2.546 71 Y HA 0.179 4.729 4.550 0.000 0.000 0.351 71 Y C 1.111 177.082 175.900 0.119 0.000 1.266 71 Y CA 0.041 58.172 58.100 0.052 0.000 1.487 71 Y CB 0.152 38.656 38.460 0.073 0.000 1.365 71 Y HN 0.614 nan 8.280 nan 0.000 0.642 72 T N -1.221 113.544 114.554 0.351 0.000 2.864 72 T HA 0.641 4.991 4.350 -0.000 0.000 0.289 72 T C -2.846 171.970 174.700 0.193 0.000 1.082 72 T CA -2.474 59.755 62.100 0.216 0.000 1.009 72 T CB 1.743 70.692 68.868 0.135 0.000 1.234 72 T HN 0.188 nan 8.240 nan 0.000 0.526 73 P HA 0.308 nan 4.420 nan 0.000 0.269 73 P C 0.768 178.100 177.300 0.053 0.000 1.217 73 P CA -0.144 62.996 63.100 0.067 0.000 0.783 73 P CB 0.142 31.864 31.700 0.038 0.000 0.898 74 A N 2.631 125.448 122.820 -0.004 0.000 1.940 74 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 74 A C 1.539 179.130 177.584 0.011 0.000 1.176 74 A CA 2.062 54.084 52.037 -0.024 0.000 0.631 74 A CB -1.464 17.479 19.000 -0.094 0.000 0.814 74 A HN 0.824 nan 8.150 nan 0.000 0.446 75 N N -1.389 117.317 118.700 0.010 0.000 2.383 75 N HA 0.359 5.099 4.740 -0.000 0.000 0.192 75 N C 0.626 176.151 175.510 0.024 0.000 1.141 75 N CA 0.357 53.420 53.050 0.021 0.000 0.851 75 N CB 0.039 38.535 38.487 0.014 0.000 0.976 75 N HN 0.697 nan 8.380 nan 0.000 0.465 76 G N 1.636 110.451 108.800 0.025 0.000 2.663 76 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 76 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 76 G C -0.300 174.588 174.900 -0.021 0.000 1.246 76 G CA -0.451 44.651 45.100 0.004 0.000 0.795 76 G HN 0.498 nan 8.290 nan 0.000 0.627 77 I N -0.326 120.203 120.570 -0.069 0.000 2.710 77 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 77 I C -1.024 175.052 176.117 -0.068 0.000 1.181 77 I CA -1.464 59.787 61.300 -0.082 0.000 1.430 77 I CB 0.840 38.715 38.000 -0.209 0.000 1.367 77 I HN 0.259 nan 8.210 nan 0.000 0.577 78 P HA -0.171 nan 4.420 nan 0.000 0.216 78 P C 1.087 178.362 177.300 -0.042 0.000 1.150 78 P CA 1.627 64.710 63.100 -0.028 0.000 0.843 78 P CB 0.183 31.879 31.700 -0.007 0.000 0.787 79 E N -0.823 119.351 120.200 -0.043 0.000 2.110 79 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 79 E C 2.003 178.556 176.600 -0.079 0.000 0.988 79 E CA 0.765 57.139 56.400 -0.044 0.000 0.804 79 E CB -0.890 28.800 29.700 -0.017 0.000 0.745 79 E HN 0.193 nan 8.360 nan 0.000 0.458 80 L N 0.311 121.464 121.223 -0.117 0.000 2.056 80 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 80 L C 2.281 179.068 176.870 -0.138 0.000 1.078 80 L CA 1.256 56.010 54.840 -0.143 0.000 0.749 80 L CB -0.024 41.934 42.059 -0.169 0.000 0.901 80 L HN 0.076 nan 8.230 nan 0.000 0.433 81 R N -0.162 120.273 120.500 -0.109 0.000 2.073 81 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 81 R C 2.092 178.330 176.300 -0.103 0.000 1.134 81 R CA 1.833 57.869 56.100 -0.107 0.000 0.952 81 R CB -0.223 30.038 30.300 -0.066 0.000 0.850 81 R HN 0.454 nan 8.270 nan 0.000 0.433 82 E N -0.050 120.104 120.200 -0.075 0.000 2.106 82 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 82 E C 1.850 178.412 176.600 -0.063 0.000 0.984 82 E CA 0.961 57.326 56.400 -0.059 0.000 0.806 82 E CB 0.060 29.737 29.700 -0.040 0.000 0.750 82 E HN 0.185 nan 8.360 nan 0.000 0.458 83 E N 0.844 120.998 120.200 -0.077 0.000 2.106 83 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 83 E C 1.849 178.397 176.600 -0.086 0.000 0.984 83 E CA 0.650 57.006 56.400 -0.073 0.000 0.806 83 E CB -0.025 29.621 29.700 -0.091 0.000 0.750 83 E HN 0.184 nan 8.360 nan 0.000 0.458 84 L N -0.490 120.636 121.223 -0.162 0.000 2.156 84 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 84 L C 2.322 179.118 176.870 -0.124 0.000 1.095 84 L CA 0.894 55.594 54.840 -0.235 0.000 0.770 84 L CB -0.408 41.384 42.059 -0.445 0.000 0.914 84 L HN 0.179 nan 8.230 nan 0.000 0.439 85 A N 0.091 122.845 122.820 -0.110 0.000 1.877 85 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 85 A C 2.510 180.076 177.584 -0.030 0.000 1.186 85 A CA 1.842 53.835 52.037 -0.072 0.000 0.620 85 A CB -0.740 18.224 19.000 -0.060 0.000 0.822 85 A HN 0.397 nan 8.150 nan 0.000 0.443 86 A N -1.148 121.665 122.820 -0.013 0.000 1.873 86 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 86 A C 2.092 179.693 177.584 0.028 0.000 1.186 86 A CA 1.560 53.595 52.037 -0.003 0.000 0.616 86 A CB -0.807 18.193 19.000 0.001 0.000 0.823 86 A HN 0.771 nan 8.150 nan 0.000 0.442 87 F N 0.242 120.135 119.950 -0.095 0.000 2.091 87 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 87 F C 1.761 177.550 175.800 -0.017 0.000 1.103 87 F CA 1.824 59.779 58.000 -0.074 0.000 1.228 87 F CB -0.201 38.671 39.000 -0.213 0.000 0.984 87 F HN 0.157 nan 8.300 nan 0.000 0.477 88 L N 0.903 122.109 121.223 -0.028 0.000 2.201 88 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 88 L C 2.401 179.232 176.870 -0.065 0.000 1.105 88 L CA 1.544 56.351 54.840 -0.054 0.000 0.775 88 L CB -1.210 40.863 42.059 0.025 0.000 0.913 88 L HN 0.210 nan 8.230 nan 0.000 0.440 89 K N -0.544 119.810 120.400 -0.076 0.000 2.103 89 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 89 K C 2.042 178.543 176.600 -0.166 0.000 1.052 89 K CA 0.934 57.167 56.287 -0.089 0.000 0.945 89 K CB 0.188 32.644 32.500 -0.074 0.000 0.722 89 K HN 0.213 nan 8.250 nan 0.000 0.443 90 K N -0.720 119.538 120.400 -0.237 0.000 2.167 90 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 90 K C 0.951 177.183 176.600 -0.614 0.000 1.052 90 K CA 1.012 57.037 56.287 -0.437 0.000 0.956 90 K CB 0.248 32.432 32.500 -0.527 0.000 0.735 90 K HN 0.187 nan 8.250 nan 0.000 0.451 91 Y N -1.603 118.549 120.300 -0.248 0.000 2.527 91 Y HA 0.139 4.689 4.550 -0.000 0.000 0.247 91 Y C 0.417 176.348 175.900 0.052 0.000 1.138 91 Y CA -0.306 57.714 58.100 -0.134 0.000 1.228 91 Y CB 0.984 39.260 38.460 -0.307 0.000 1.252 91 Y HN -0.106 nan 8.280 nan 0.000 0.531 92 D N -1.336 119.150 120.400 0.143 0.000 2.712 92 D HA 0.133 4.773 4.640 -0.000 0.000 0.300 92 D C -0.405 176.033 176.300 0.231 0.000 1.521 92 D CA -0.022 54.114 54.000 0.226 0.000 0.790 92 D CB -0.403 40.542 40.800 0.242 0.000 1.155 92 D HN 0.207 nan 8.370 nan 0.000 0.456 93 H N -1.426 117.659 119.070 0.024 0.000 3.141 93 H HA -0.220 4.336 4.556 -0.000 0.000 0.260 93 H C -0.353 174.981 175.328 0.010 0.000 1.132 93 H CA 0.672 56.726 56.048 0.010 0.000 1.171 93 H CB -0.956 28.817 29.762 0.018 0.000 1.274 93 H HN 0.153 nan 8.280 nan 0.000 0.329 94 L N 1.290 122.569 121.223 0.093 0.000 2.282 94 L HA 0.386 4.726 4.340 -0.000 0.000 0.288 94 L C 0.187 177.072 176.870 0.024 0.000 1.033 94 L CA -0.574 54.306 54.840 0.067 0.000 0.807 94 L CB 1.423 43.529 42.059 0.080 0.000 1.209 94 L HN 0.207 nan 8.230 nan 0.000 0.423 95 E N 4.036 124.251 120.200 0.025 0.000 2.173 95 E HA 0.450 4.800 4.350 -0.000 0.000 0.249 95 E C -1.629 174.977 176.600 0.010 0.000 0.923 95 E CA -0.180 56.224 56.400 0.007 0.000 0.754 95 E CB 0.861 30.565 29.700 0.006 0.000 1.177 95 E HN 0.333 nan 8.360 nan 0.000 0.430 96 V N 3.193 123.108 119.914 0.002 0.000 2.914 96 V HA 0.609 4.729 4.120 -0.000 0.000 0.314 96 V C -0.481 175.607 176.094 -0.009 0.000 1.084 96 V CA -0.648 61.654 62.300 0.003 0.000 0.963 96 V CB 2.180 34.008 31.823 0.008 0.000 1.025 96 V HN 0.640 nan 8.190 nan 0.000 0.432 97 S N 5.001 120.698 115.700 -0.005 0.000 2.584 97 S HA 0.443 4.913 4.470 -0.000 0.000 0.273 97 S C -1.791 172.799 174.600 -0.018 0.000 1.311 97 S CA -0.858 57.337 58.200 -0.010 0.000 1.034 97 S CB 1.449 64.647 63.200 -0.003 0.000 0.939 97 S HN 0.720 nan 8.310 nan 0.000 0.513 98 P HA 0.003 nan 4.420 nan 0.000 0.226 98 P C 0.836 178.123 177.300 -0.021 0.000 1.153 98 P CA 0.619 63.698 63.100 -0.035 0.000 0.777 98 P CB 0.155 31.834 31.700 -0.036 0.000 0.794 99 E N -0.796 119.398 120.200 -0.011 0.000 2.274 99 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 99 E C 1.044 177.647 176.600 0.006 0.000 0.996 99 E CA 0.682 57.080 56.400 -0.002 0.000 0.840 99 E CB -0.775 28.925 29.700 -0.001 0.000 0.772 99 E HN 0.484 nan 8.360 nan 0.000 0.491 100 N N 0.417 119.122 118.700 0.009 0.000 2.314 100 N HA 0.117 4.857 4.740 -0.000 0.000 0.200 100 N C 0.035 175.568 175.510 0.038 0.000 1.135 100 N CA 0.083 53.147 53.050 0.024 0.000 0.835 100 N CB 0.959 39.462 38.487 0.026 0.000 0.989 100 N HN 0.095 nan 8.380 nan 0.000 0.478 101 I N 1.581 122.165 120.570 0.023 0.000 2.354 101 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 101 I C -0.476 175.675 176.117 0.058 0.000 0.989 101 I CA -0.733 60.590 61.300 0.038 0.000 1.188 101 I CB 2.087 40.062 38.000 -0.042 0.000 1.342 101 I HN -0.323 nan 8.210 nan 0.000 0.457 102 V N 6.874 126.856 119.914 0.113 0.000 2.409 102 V HA 0.362 4.482 4.120 -0.000 0.000 0.291 102 V C 0.139 176.324 176.094 0.151 0.000 1.020 102 V CA -0.686 61.674 62.300 0.101 0.000 0.848 102 V CB 1.928 33.802 31.823 0.085 0.000 0.990 102 V HN 0.413 nan 8.190 nan 0.000 0.430 103 I N 5.302 125.942 120.570 0.117 0.000 2.379 103 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 103 I C 0.889 177.074 176.117 0.114 0.000 1.063 103 I CA 0.497 61.881 61.300 0.141 0.000 1.351 103 I CB 0.847 38.898 38.000 0.085 0.000 1.410 103 I HN 0.798 nan 8.210 nan 0.000 0.505 104 T N 4.192 118.818 114.554 0.121 0.000 2.919 104 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 104 T C 0.341 175.079 174.700 0.062 0.000 1.020 104 T CA -0.848 61.299 62.100 0.077 0.000 0.994 104 T CB 1.976 70.878 68.868 0.057 0.000 1.180 104 T HN 0.192 nan 8.240 nan 0.000 0.566 105 I N 2.390 122.988 120.570 0.048 0.000 2.366 105 I HA 0.347 4.517 4.170 -0.000 0.000 0.302 105 I C 1.599 177.727 176.117 0.017 0.000 1.194 105 I CA 0.886 62.211 61.300 0.042 0.000 1.667 105 I CB -1.543 36.482 38.000 0.043 0.000 1.501 105 I HN 1.186 nan 8.210 nan 0.000 0.776 106 G N 4.059 112.861 108.800 0.004 0.000 2.796 106 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.226 106 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.226 106 G C 0.835 175.680 174.900 -0.091 0.000 1.381 106 G CA -0.319 44.754 45.100 -0.046 0.000 0.867 106 G HN 0.652 nan 8.290 nan 0.000 0.552 107 G N -1.570 107.141 108.800 -0.148 0.000 2.484 107 G HA2 0.140 4.100 3.960 -0.000 0.000 0.218 107 G HA3 0.140 4.100 3.960 -0.000 0.000 0.218 107 G C 1.782 176.648 174.900 -0.058 0.000 1.130 107 G CA 2.229 47.235 45.100 -0.157 0.000 0.784 107 G HN 1.102 nan 8.290 nan 0.000 0.543 108 T N 1.048 115.588 114.554 -0.024 0.000 2.622 108 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 108 T C 2.534 177.225 174.700 -0.015 0.000 1.047 108 T CA 1.608 63.705 62.100 -0.004 0.000 1.159 108 T CB -0.647 68.227 68.868 0.009 0.000 0.863 108 T HN 0.332 nan 8.240 nan 0.000 0.422 109 G N 0.897 109.693 108.800 -0.006 0.000 2.422 109 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.218 109 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.218 109 G C 1.816 176.724 174.900 0.013 0.000 1.146 109 G CA 0.985 46.090 45.100 0.008 0.000 0.769 109 G HN 0.587 nan 8.290 nan 0.000 0.547 110 A N 0.701 123.521 122.820 0.000 0.000 1.877 110 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 110 A C 2.334 179.940 177.584 0.036 0.000 1.186 110 A CA 1.394 53.439 52.037 0.013 0.000 0.620 110 A CB -0.391 18.595 19.000 -0.024 0.000 0.822 110 A HN 0.274 nan 8.150 nan 0.000 0.443 111 L N 0.176 121.413 121.223 0.023 0.000 2.083 111 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 111 L C 2.127 179.066 176.870 0.114 0.000 1.083 111 L CA 2.417 57.288 54.840 0.052 0.000 0.752 111 L CB -1.586 40.416 42.059 -0.094 0.000 0.899 111 L HN 0.642 nan 8.230 nan 0.000 0.433 112 D N -0.856 119.576 120.400 0.054 0.000 2.117 112 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 112 D C 2.199 178.540 176.300 0.070 0.000 0.982 112 D CA 0.673 54.715 54.000 0.070 0.000 0.828 112 D CB 0.209 41.026 40.800 0.029 0.000 0.967 112 D HN 0.030 nan 8.370 nan 0.000 0.464 113 L N 0.263 121.518 121.223 0.052 0.000 2.017 113 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 113 L C 2.160 179.054 176.870 0.040 0.000 1.073 113 L CA 1.171 56.035 54.840 0.040 0.000 0.745 113 L CB -0.897 41.184 42.059 0.037 0.000 0.894 113 L HN 0.267 nan 8.230 nan 0.000 0.432 114 L N -0.737 120.520 121.223 0.057 0.000 2.046 114 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 114 L C 2.537 179.405 176.870 -0.002 0.000 1.077 114 L CA 1.921 56.785 54.840 0.041 0.000 0.747 114 L CB -2.127 39.975 42.059 0.072 0.000 0.896 114 L HN 0.345 nan 8.230 nan 0.000 0.432 115 G N -0.665 108.153 108.800 0.031 0.000 2.440 115 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 115 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 115 G C 1.807 176.668 174.900 -0.065 0.000 1.154 115 G CA 0.455 45.503 45.100 -0.086 0.000 0.767 115 G HN 0.320 nan 8.290 nan 0.000 0.552 116 R N -0.470 120.028 120.500 -0.003 0.000 2.120 116 R HA 0.004 4.344 4.340 -0.000 0.000 0.234 116 R C 2.361 178.653 176.300 -0.013 0.000 1.123 116 R CA 0.990 57.091 56.100 0.001 0.000 0.975 116 R CB -0.288 30.023 30.300 0.018 0.000 0.866 116 R HN 0.340 nan 8.270 nan 0.000 0.446 117 V N 0.418 120.321 119.914 -0.019 0.000 3.174 117 V HA 0.000 4.120 4.120 -0.000 0.000 0.254 117 V C 1.650 177.722 176.094 -0.037 0.000 1.120 117 V CA 1.008 63.296 62.300 -0.020 0.000 1.114 117 V CB 0.169 31.987 31.823 -0.009 0.000 0.756 117 V HN 0.244 nan 8.190 nan 0.000 0.467 118 L N -0.883 120.301 121.223 -0.065 0.000 2.638 118 L HA 0.391 4.731 4.340 -0.000 0.000 0.232 118 L C 0.252 177.049 176.870 -0.122 0.000 1.099 118 L CA 0.368 55.156 54.840 -0.087 0.000 0.883 118 L CB 0.507 42.507 42.059 -0.100 0.000 1.136 118 L HN 0.141 nan 8.230 nan 0.000 0.492 119 I N 0.110 120.598 120.570 -0.136 0.000 2.362 119 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 119 I C -0.698 175.363 176.117 -0.092 0.000 0.994 119 I CA -0.399 60.809 61.300 -0.153 0.000 1.158 119 I CB 1.622 39.482 38.000 -0.232 0.000 1.315 119 I HN -0.089 nan 8.210 nan 0.000 0.451 120 D N 7.927 128.279 120.400 -0.080 0.000 2.175 120 D HA 0.326 4.966 4.640 -0.000 0.000 0.248 120 D C -2.407 173.854 176.300 -0.065 0.000 1.047 120 D CA -1.325 52.649 54.000 -0.044 0.000 0.883 120 D CB 1.829 42.611 40.800 -0.030 0.000 1.180 120 D HN 0.109 nan 8.370 nan 0.000 0.438 121 P HA 0.089 nan 4.420 nan 0.000 0.264 121 P C 0.823 178.061 177.300 -0.105 0.000 1.183 121 P CA 0.665 63.706 63.100 -0.098 0.000 0.763 121 P CB 0.616 32.373 31.700 0.096 0.000 0.807 122 G N 2.056 110.743 108.800 -0.189 0.000 2.258 122 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.233 122 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.233 122 G C 0.067 174.897 174.900 -0.116 0.000 1.006 122 G CA -0.286 44.736 45.100 -0.131 0.000 0.620 122 G HN 0.507 nan 8.290 nan 0.000 0.511 123 D N 0.768 121.097 120.400 -0.119 0.000 2.506 123 D HA 0.371 5.011 4.640 -0.000 0.000 0.234 123 D C 0.691 176.924 176.300 -0.112 0.000 1.143 123 D CA 0.291 54.227 54.000 -0.107 0.000 0.871 123 D CB 1.481 42.208 40.800 -0.121 0.000 1.190 123 D HN 0.220 nan 8.370 nan 0.000 0.459 124 V N 2.701 122.564 119.914 -0.086 0.000 2.509 124 V HA 0.288 4.408 4.120 -0.000 0.000 0.284 124 V C 0.155 176.206 176.094 -0.072 0.000 1.047 124 V CA -0.547 61.710 62.300 -0.072 0.000 0.952 124 V CB 1.824 33.616 31.823 -0.052 0.000 0.988 124 V HN 0.311 nan 8.190 nan 0.000 0.469 125 V N 7.172 127.052 119.914 -0.056 0.000 2.531 125 V HA 0.591 4.711 4.120 -0.000 0.000 0.301 125 V C -0.387 175.727 176.094 0.034 0.000 1.034 125 V CA -0.466 61.812 62.300 -0.036 0.000 0.865 125 V CB 1.645 33.410 31.823 -0.097 0.000 0.995 125 V HN 0.736 nan 8.190 nan 0.000 0.424 126 I N 6.848 127.445 120.570 0.045 0.000 2.428 126 I HA 0.565 4.735 4.170 -0.000 0.000 0.289 126 I C 0.635 176.827 176.117 0.125 0.000 1.019 126 I CA 0.241 61.577 61.300 0.059 0.000 1.351 126 I CB 1.773 39.786 38.000 0.022 0.000 1.412 126 I HN 0.909 nan 8.210 nan 0.000 0.513 127 T N 1.381 116.009 114.554 0.122 0.000 2.838 127 T HA 0.489 4.839 4.350 -0.000 0.000 0.292 127 T C -0.477 174.269 174.700 0.077 0.000 1.113 127 T CA -0.998 61.198 62.100 0.161 0.000 1.008 127 T CB 1.536 70.552 68.868 0.248 0.000 1.259 127 T HN 0.480 nan 8.240 nan 0.000 0.520 128 E N 0.580 120.808 120.200 0.046 0.000 2.371 128 E HA 0.454 4.804 4.350 -0.000 0.000 0.257 128 E C -0.568 176.036 176.600 0.006 0.000 1.134 128 E CA -0.558 55.846 56.400 0.006 0.000 0.919 128 E CB 0.471 30.152 29.700 -0.031 0.000 1.025 128 E HN 0.578 nan 8.360 nan 0.000 0.438 129 N N 1.637 120.328 118.700 -0.015 0.000 2.504 129 N HA 0.268 5.008 4.740 -0.000 0.000 0.280 129 N C -2.790 172.646 175.510 -0.124 0.000 1.052 129 N CA -2.058 50.967 53.050 -0.042 0.000 0.887 129 N CB 1.273 39.789 38.487 0.048 0.000 1.323 129 N HN 0.130 nan 8.380 nan 0.000 0.509 130 P HA 0.264 nan 4.420 nan 0.000 0.279 130 P C -0.661 176.539 177.300 -0.166 0.000 1.282 130 P CA -0.316 62.476 63.100 -0.514 0.000 0.788 130 P CB 1.240 32.282 31.700 -1.098 0.000 1.139 131 S N -1.825 113.859 115.700 -0.027 0.000 2.705 131 S HA 0.303 4.773 4.470 -0.000 0.000 0.280 131 S C -1.475 173.284 174.600 0.265 0.000 1.174 131 S CA -0.806 57.458 58.200 0.107 0.000 0.823 131 S CB 0.409 63.700 63.200 0.152 0.000 1.162 131 S HN 0.415 nan 8.310 nan 0.000 0.487 132 Y N 2.927 123.331 120.300 0.174 0.000 2.713 132 Y HA 0.156 4.706 4.550 -0.000 0.000 0.341 132 Y C 1.574 177.496 175.900 0.036 0.000 1.167 132 Y CA 0.042 58.252 58.100 0.184 0.000 1.503 132 Y CB 0.137 38.712 38.460 0.191 0.000 1.199 132 Y HN 0.730 nan 8.280 nan 0.000 0.525 133 I N 4.833 125.293 120.570 -0.183 0.000 2.185 133 I HA -0.473 3.697 4.170 -0.000 0.000 0.246 133 I C 1.358 177.078 176.117 -0.662 0.000 1.088 133 I CA 1.866 62.826 61.300 -0.566 0.000 1.347 133 I CB -0.054 37.341 38.000 -1.008 0.000 1.041 133 I HN 0.747 nan 8.210 nan 0.000 0.415 134 N N 0.236 118.291 118.700 -1.075 0.000 2.244 134 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 134 N C 1.688 176.765 175.510 -0.721 0.000 1.016 134 N CA 1.849 54.388 53.050 -0.853 0.000 0.866 134 N CB -0.417 37.563 38.487 -0.845 0.000 0.980 134 N HN 0.398 nan 8.380 nan 0.000 0.430 135 T N 1.277 115.331 114.554 -0.834 0.000 2.812 135 T HA 0.059 4.409 4.350 -0.000 0.000 0.264 135 T C 2.058 176.265 174.700 -0.821 0.000 1.042 135 T CA 0.502 62.090 62.100 -0.853 0.000 1.140 135 T CB -0.120 68.199 68.868 -0.916 0.000 0.870 135 T HN 0.130 nan 8.240 nan 0.000 0.445 136 L N 0.351 121.276 121.223 -0.496 0.000 2.017 136 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 136 L C 2.446 179.176 176.870 -0.234 0.000 1.073 136 L CA 0.804 55.472 54.840 -0.286 0.000 0.745 136 L CB -0.661 41.298 42.059 -0.166 0.000 0.894 136 L HN 0.197 nan 8.230 nan 0.000 0.432 137 L N 0.155 121.217 121.223 -0.268 0.000 2.046 137 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 137 L C 2.767 179.545 176.870 -0.153 0.000 1.077 137 L CA 2.056 56.782 54.840 -0.190 0.000 0.747 137 L CB -1.200 40.727 42.059 -0.218 0.000 0.896 137 L HN 0.192 nan 8.230 nan 0.000 0.432 138 A N -1.199 121.474 122.820 -0.245 0.000 1.877 138 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 138 A C 2.106 179.716 177.584 0.044 0.000 1.186 138 A CA 1.687 53.631 52.037 -0.155 0.000 0.620 138 A CB -0.797 18.030 19.000 -0.287 0.000 0.822 138 A HN 0.349 nan 8.150 nan 0.000 0.443 139 F N 0.338 120.192 119.950 -0.159 0.000 2.206 139 F HA -0.030 4.497 4.527 0.000 0.000 0.298 139 F C 2.390 178.099 175.800 -0.151 0.000 1.090 139 F CA 0.990 58.900 58.000 -0.150 0.000 1.323 139 F CB -1.054 37.844 39.000 -0.170 0.000 1.028 139 F HN 0.385 nan 8.300 nan 0.000 0.492 140 E N 0.120 120.347 120.200 0.045 0.000 2.107 140 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 140 E C 2.014 178.571 176.600 -0.071 0.000 0.982 140 E CA 1.062 57.415 56.400 -0.078 0.000 0.809 140 E CB -0.389 29.266 29.700 -0.075 0.000 0.756 140 E HN 0.572 nan 8.360 nan 0.000 0.459 141 Q N 0.596 120.420 119.800 0.040 0.000 2.488 141 Q HA -0.055 4.285 4.340 -0.000 0.000 0.211 141 Q C 1.598 177.728 176.000 0.217 0.000 0.967 141 Q CA 0.693 56.594 55.803 0.164 0.000 0.926 141 Q CB -0.043 28.768 28.738 0.123 0.000 0.992 141 Q HN 0.308 nan 8.270 nan 0.000 0.506 142 L N 0.081 121.357 121.223 0.087 0.000 2.628 142 L HA 0.317 4.657 4.340 -0.000 0.000 0.229 142 L C 0.920 177.735 176.870 -0.091 0.000 1.137 142 L CA 0.370 55.260 54.840 0.083 0.000 0.909 142 L CB 0.299 42.385 42.059 0.045 0.000 1.137 142 L HN 0.538 nan 8.230 nan 0.000 0.470 143 G N -0.009 108.528 108.800 -0.437 0.000 2.176 143 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 143 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 143 G C 0.415 174.943 174.900 -0.620 0.000 0.979 143 G CA 0.036 44.484 45.100 -1.087 0.000 0.641 143 G HN 0.470 nan 8.290 nan 0.000 0.530 144 A N -0.211 122.397 122.820 -0.354 0.000 2.332 144 A HA 0.666 4.986 4.320 -0.000 0.000 0.258 144 A C 0.555 178.013 177.584 -0.210 0.000 1.087 144 A CA 0.106 51.998 52.037 -0.242 0.000 0.802 144 A CB 0.694 19.585 19.000 -0.182 0.000 1.042 144 A HN 0.258 nan 8.150 nan 0.000 0.489 145 K N 1.813 122.122 120.400 -0.151 0.000 2.265 145 K HA 0.371 4.691 4.320 -0.000 0.000 0.267 145 K C -1.042 175.526 176.600 -0.054 0.000 0.994 145 K CA -0.477 55.746 56.287 -0.107 0.000 0.860 145 K CB 0.626 33.069 32.500 -0.095 0.000 1.099 145 K HN 0.544 nan 8.250 nan 0.000 0.448 146 I N 3.724 124.278 120.570 -0.026 0.000 2.342 146 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 146 I C 0.300 176.425 176.117 0.014 0.000 1.010 146 I CA -0.270 61.039 61.300 0.015 0.000 1.308 146 I CB 1.135 39.154 38.000 0.031 0.000 1.400 146 I HN 0.362 nan 8.210 nan 0.000 0.488 147 E N 5.175 125.388 120.200 0.023 0.000 2.186 147 E HA 0.435 4.785 4.350 -0.000 0.000 0.255 147 E C 0.123 176.742 176.600 0.032 0.000 0.881 147 E CA -0.326 56.084 56.400 0.017 0.000 0.752 147 E CB 2.163 31.862 29.700 -0.001 0.000 1.176 147 E HN 0.770 nan 8.360 nan 0.000 0.421 148 G N 0.944 109.767 108.800 0.039 0.000 2.476 148 G HA2 0.476 4.436 3.960 -0.000 0.000 0.286 148 G HA3 0.476 4.436 3.960 -0.000 0.000 0.286 148 G C -0.540 174.379 174.900 0.032 0.000 1.177 148 G CA -0.332 44.795 45.100 0.044 0.000 0.870 148 G HN 0.244 nan 8.290 nan 0.000 0.528 149 V N 2.468 122.399 119.914 0.027 0.000 2.525 149 V HA 0.298 4.418 4.120 -0.000 0.000 0.299 149 V C -2.204 173.902 176.094 0.020 0.000 1.034 149 V CA -1.403 60.908 62.300 0.018 0.000 0.863 149 V CB 2.279 34.106 31.823 0.007 0.000 0.999 149 V HN 0.590 nan 8.190 nan 0.000 0.423 150 P HA 0.083 nan 4.420 nan 0.000 0.265 150 P C -0.442 176.868 177.300 0.017 0.000 1.187 150 P CA 0.420 63.540 63.100 0.033 0.000 0.766 150 P CB 0.501 32.220 31.700 0.033 0.000 0.820 151 V N -0.347 119.578 119.914 0.018 0.000 3.103 151 V HA 0.853 4.973 4.120 -0.000 0.000 0.318 151 V C -0.424 175.678 176.094 0.014 0.000 1.114 151 V CA -0.703 61.602 62.300 0.008 0.000 1.020 151 V CB 2.182 34.005 31.823 -0.001 0.000 1.085 151 V HN 0.592 nan 8.190 nan 0.000 0.446 152 D N -0.348 120.056 120.400 0.007 0.000 3.076 152 D HA 0.354 4.994 4.640 -0.000 0.000 0.301 152 D C 0.482 176.788 176.300 0.010 0.000 1.260 152 D CA -0.534 53.468 54.000 0.003 0.000 1.027 152 D CB 0.054 40.848 40.800 -0.011 0.000 1.370 152 D HN 0.267 nan 8.370 nan 0.000 0.602 153 N N -0.415 118.288 118.700 0.004 0.000 2.443 153 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 153 N C -0.182 175.335 175.510 0.011 0.000 1.037 153 N CA 0.864 53.921 53.050 0.012 0.000 0.896 153 N CB -0.114 38.373 38.487 0.001 0.000 0.959 153 N HN 0.386 nan 8.380 nan 0.000 0.442 154 D N -0.031 120.372 120.400 0.004 0.000 2.463 154 D HA 0.249 4.889 4.640 -0.000 0.000 0.224 154 D C 1.245 177.545 176.300 -0.001 0.000 1.174 154 D CA 0.099 54.101 54.000 0.002 0.000 0.829 154 D CB 0.551 41.350 40.800 -0.001 0.000 0.993 154 D HN 0.214 nan 8.370 nan 0.000 0.497 155 G N 1.433 110.233 108.800 -0.000 0.000 2.568 155 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.222 155 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.222 155 G C 0.049 174.944 174.900 -0.008 0.000 1.321 155 G CA -0.303 44.793 45.100 -0.007 0.000 0.893 155 G HN 0.249 nan 8.290 nan 0.000 0.569 156 M N 0.975 120.567 119.600 -0.014 0.000 2.260 156 M HA 0.242 4.722 4.480 -0.000 0.000 0.348 156 M C 0.729 177.025 176.300 -0.005 0.000 1.342 156 M CA -0.093 55.200 55.300 -0.011 0.000 1.040 156 M CB 0.211 32.802 32.600 -0.015 0.000 1.810 156 M HN 0.473 nan 8.290 nan 0.000 0.453 157 R N 4.742 125.241 120.500 -0.002 0.000 2.351 157 R HA 0.092 4.432 4.340 -0.000 0.000 0.321 157 R C 0.764 177.064 176.300 0.001 0.000 1.182 157 R CA -0.036 56.064 56.100 -0.001 0.000 1.011 157 R CB -0.311 29.989 30.300 -0.000 0.000 1.048 157 R HN 0.735 nan 8.270 nan 0.000 0.490 158 V N 2.403 122.318 119.914 0.003 0.000 2.594 158 V HA -0.264 3.856 4.120 -0.000 0.000 0.253 158 V C 2.004 178.106 176.094 0.012 0.000 1.069 158 V CA 2.204 64.509 62.300 0.009 0.000 1.082 158 V CB -0.419 31.411 31.823 0.012 0.000 0.680 158 V HN 0.665 nan 8.190 nan 0.000 0.469 159 D N 0.250 120.656 120.400 0.010 0.000 2.149 159 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 159 D C 1.966 178.269 176.300 0.005 0.000 0.972 159 D CA 1.098 55.105 54.000 0.012 0.000 0.835 159 D CB -0.330 40.475 40.800 0.009 0.000 0.966 159 D HN 0.442 nan 8.370 nan 0.000 0.476 160 L N 0.236 121.459 121.223 0.000 0.000 2.240 160 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 160 L C 2.646 179.508 176.870 -0.014 0.000 1.106 160 L CA 0.158 54.995 54.840 -0.005 0.000 0.793 160 L CB -0.291 41.766 42.059 -0.002 0.000 0.927 160 L HN 0.080 nan 8.230 nan 0.000 0.446 161 L N 0.624 121.839 121.223 -0.013 0.000 2.017 161 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 161 L C 2.332 179.168 176.870 -0.057 0.000 1.073 161 L CA 2.028 56.853 54.840 -0.025 0.000 0.745 161 L CB -0.328 41.726 42.059 -0.010 0.000 0.894 161 L HN 0.409 nan 8.230 nan 0.000 0.432 162 E N -0.405 119.775 120.200 -0.034 0.000 2.150 162 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 162 E C 1.944 178.494 176.600 -0.083 0.000 0.985 162 E CA 1.119 57.486 56.400 -0.056 0.000 0.814 162 E CB 0.139 29.876 29.700 0.061 0.000 0.752 162 E HN 0.427 nan 8.360 nan 0.000 0.466 163 E N 1.096 121.271 120.200 -0.042 0.000 2.072 163 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 163 E C 1.836 178.399 176.600 -0.061 0.000 0.985 163 E CA 1.434 57.812 56.400 -0.037 0.000 0.801 163 E CB -0.133 29.557 29.700 -0.016 0.000 0.750 163 E HN 0.028 nan 8.360 nan 0.000 0.452 164 K N 0.622 120.983 120.400 -0.065 0.000 2.032 164 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 164 K C 2.030 178.566 176.600 -0.108 0.000 1.048 164 K CA 1.775 58.022 56.287 -0.066 0.000 0.927 164 K CB -0.624 31.846 32.500 -0.051 0.000 0.712 164 K HN 0.282 nan 8.250 nan 0.000 0.441 165 I N 0.578 121.039 120.570 -0.181 0.000 2.179 165 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 165 I C 2.208 178.167 176.117 -0.263 0.000 1.088 165 I CA 1.543 62.667 61.300 -0.293 0.000 1.357 165 I CB -0.286 37.366 38.000 -0.579 0.000 1.051 165 I HN 0.185 nan 8.210 nan 0.000 0.409 166 K N 0.405 120.671 120.400 -0.223 0.000 2.097 166 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 166 K C 2.049 178.615 176.600 -0.057 0.000 1.049 166 K CA 1.333 57.562 56.287 -0.097 0.000 0.933 166 K CB -0.138 32.345 32.500 -0.028 0.000 0.717 166 K HN 0.321 nan 8.250 nan 0.000 0.442 167 E N 0.546 120.710 120.200 -0.060 0.000 2.017 167 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 167 E C 1.902 178.480 176.600 -0.038 0.000 0.997 167 E CA 0.901 57.279 56.400 -0.038 0.000 0.804 167 E CB 0.131 29.809 29.700 -0.036 0.000 0.757 167 E HN 0.029 nan 8.360 nan 0.000 0.448 168 L N 1.348 122.538 121.223 -0.054 0.000 1.990 168 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 168 L C 2.183 179.030 176.870 -0.037 0.000 1.072 168 L CA 1.867 56.679 54.840 -0.047 0.000 0.755 168 L CB -0.968 41.055 42.059 -0.061 0.000 0.889 168 L HN 0.105 nan 8.230 nan 0.000 0.432 169 K N -0.877 119.497 120.400 -0.043 0.000 2.147 169 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 169 K C 2.047 178.645 176.600 -0.005 0.000 1.049 169 K CA 1.189 57.466 56.287 -0.017 0.000 0.936 169 K CB -0.195 32.304 32.500 -0.001 0.000 0.722 169 K HN 0.324 nan 8.250 nan 0.000 0.446 170 A N 1.882 124.697 122.820 -0.008 0.000 1.933 170 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 170 A C 1.679 179.261 177.584 -0.003 0.000 1.175 170 A CA 1.387 53.424 52.037 -0.001 0.000 0.628 170 A CB -0.195 18.803 19.000 -0.002 0.000 0.814 170 A HN 0.199 nan 8.150 nan 0.000 0.444 171 K N -1.333 119.062 120.400 -0.008 0.000 2.486 171 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 171 K C 1.013 177.610 176.600 -0.006 0.000 1.033 171 K CA 0.481 56.763 56.287 -0.008 0.000 1.004 171 K CB -0.126 32.367 32.500 -0.011 0.000 0.798 171 K HN 0.686 nan 8.250 nan 0.000 0.495 172 G N 1.724 110.521 108.800 -0.006 0.000 2.136 172 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 172 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 172 G C -0.191 174.704 174.900 -0.008 0.000 0.989 172 G CA -0.156 44.942 45.100 -0.004 0.000 0.682 172 G HN 0.189 nan 8.290 nan 0.000 0.522 173 Q N 0.057 119.848 119.800 -0.014 0.000 2.327 173 Q HA 0.315 4.655 4.340 -0.000 0.000 0.254 173 Q C 0.450 176.437 176.000 -0.022 0.000 0.952 173 Q CA -0.025 55.765 55.803 -0.021 0.000 0.884 173 Q CB 1.392 30.114 28.738 -0.027 0.000 1.224 173 Q HN 0.549 nan 8.270 nan 0.000 0.422 174 K N 1.574 121.959 120.400 -0.024 0.000 2.201 174 K HA 0.437 4.757 4.320 -0.000 0.000 0.278 174 K C -1.061 175.518 176.600 -0.035 0.000 1.027 174 K CA -0.364 55.909 56.287 -0.024 0.000 0.909 174 K CB 1.036 33.522 32.500 -0.023 0.000 1.062 174 K HN 0.382 nan 8.250 nan 0.000 0.465 175 V N 3.981 123.876 119.914 -0.031 0.000 3.007 175 V HA 0.422 4.542 4.120 -0.000 0.000 0.311 175 V C -0.379 175.698 176.094 -0.028 0.000 1.120 175 V CA -0.359 61.917 62.300 -0.038 0.000 0.980 175 V CB 1.972 33.768 31.823 -0.045 0.000 1.033 175 V HN 1.065 nan 8.190 nan 0.000 0.429 176 K N 3.206 123.585 120.400 -0.034 0.000 2.782 176 K HA 0.390 4.710 4.320 -0.000 0.000 0.193 176 K C -0.738 175.852 176.600 -0.017 0.000 1.592 176 K CA -0.131 56.142 56.287 -0.023 0.000 1.247 176 K CB 0.563 33.040 32.500 -0.038 0.000 1.691 176 K HN 0.593 nan 8.250 nan 0.000 0.605 177 L N 2.123 123.327 121.223 -0.031 0.000 2.333 177 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 177 L C -0.528 176.360 176.870 0.031 0.000 1.010 177 L CA -1.167 53.668 54.840 -0.010 0.000 0.818 177 L CB 2.116 44.139 42.059 -0.060 0.000 1.306 177 L HN 0.001 nan 8.230 nan 0.000 0.430 178 I N 1.422 122.036 120.570 0.074 0.000 2.468 178 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 178 I C -1.360 174.869 176.117 0.187 0.000 1.039 178 I CA -0.513 60.850 61.300 0.104 0.000 1.074 178 I CB 2.032 40.069 38.000 0.061 0.000 1.228 178 I HN 0.486 nan 8.210 nan 0.000 0.436 179 Y N 6.614 126.977 120.300 0.105 0.000 2.353 179 Y HA 0.556 5.106 4.550 -0.000 0.000 0.340 179 Y C -0.186 175.767 175.900 0.090 0.000 0.972 179 Y CA -0.107 58.077 58.100 0.140 0.000 1.157 179 Y CB 1.357 39.972 38.460 0.258 0.000 1.157 179 Y HN 0.522 nan 8.280 nan 0.000 0.495 180 T N 6.841 121.156 114.554 -0.399 0.000 2.900 180 T HA 0.558 4.908 4.350 -0.000 0.000 0.295 180 T C -1.006 173.408 174.700 -0.476 0.000 1.044 180 T CA -0.693 61.163 62.100 -0.407 0.000 0.995 180 T CB 0.790 69.567 68.868 -0.152 0.000 1.072 180 T HN 0.642 nan 8.240 nan 0.000 0.473 181 I N 6.028 126.389 120.570 -0.349 0.000 2.697 181 I HA 0.291 4.461 4.170 -0.000 0.000 0.279 181 I C -1.889 174.168 176.117 -0.100 0.000 1.171 181 I CA -2.203 58.975 61.300 -0.203 0.000 1.135 181 I CB 1.728 39.644 38.000 -0.140 0.000 1.445 181 I HN 0.468 nan 8.210 nan 0.000 0.541 182 P HA -0.118 nan 4.420 nan 0.000 0.216 182 P C 0.260 177.543 177.300 -0.028 0.000 1.153 182 P CA 1.458 64.528 63.100 -0.050 0.000 0.858 182 P CB 0.141 31.813 31.700 -0.046 0.000 0.789 183 T N -1.057 113.488 114.554 -0.016 0.000 2.792 183 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 183 T C 0.569 175.288 174.700 0.032 0.000 0.990 183 T CA -0.090 62.011 62.100 0.001 0.000 0.960 183 T CB 1.222 70.083 68.868 -0.011 0.000 0.939 183 T HN 0.245 nan 8.240 nan 0.000 0.439 184 G N 3.225 112.025 108.800 -0.001 0.000 2.366 184 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.299 184 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.299 184 G C 0.164 174.976 174.900 -0.146 0.000 1.020 184 G CA 0.162 45.223 45.100 -0.066 0.000 1.026 184 G HN 0.843 nan 8.290 nan 0.000 0.512 185 Q N -0.588 119.178 119.800 -0.058 0.000 2.354 185 Q HA 0.015 4.355 4.340 -0.000 0.000 0.310 185 Q C 0.191 176.128 176.000 -0.106 0.000 1.104 185 Q CA 0.345 56.117 55.803 -0.052 0.000 0.968 185 Q CB 0.300 29.012 28.738 -0.043 0.000 1.251 185 Q HN 0.449 nan 8.270 nan 0.000 0.411 186 N N 3.677 122.334 118.700 -0.072 0.000 2.417 186 N HA 0.283 5.023 4.740 -0.000 0.000 0.274 186 N C -2.285 173.164 175.510 -0.101 0.000 0.987 186 N CA -2.088 50.859 53.050 -0.172 0.000 0.912 186 N CB 1.561 39.968 38.487 -0.133 0.000 1.177 186 N HN 0.327 nan 8.380 nan 0.000 0.490 187 P HA 0.071 nan 4.420 nan 0.000 0.259 187 P C 1.230 178.339 177.300 -0.319 0.000 1.233 187 P CA 0.149 62.904 63.100 -0.575 0.000 0.827 187 P CB 0.555 31.607 31.700 -1.081 0.000 1.154 188 M N -0.158 119.335 119.600 -0.178 0.000 2.213 188 M HA 0.046 4.526 4.480 -0.000 0.000 0.263 188 M C 1.723 178.029 176.300 0.011 0.000 1.062 188 M CA 1.855 57.121 55.300 -0.057 0.000 1.105 188 M CB -1.931 30.663 32.600 -0.011 0.000 1.385 188 M HN 0.218 nan 8.290 nan 0.000 0.417 189 G N 0.611 109.409 108.800 -0.002 0.000 2.159 189 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.256 189 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.256 189 G C 0.268 175.199 174.900 0.051 0.000 0.977 189 G CA 0.407 45.533 45.100 0.043 0.000 0.652 189 G HN 0.553 nan 8.290 nan 0.000 0.531 190 V N -1.592 118.341 119.914 0.031 0.000 2.973 190 V HA 0.971 5.091 4.120 -0.000 0.000 0.314 190 V C 0.398 176.500 176.094 0.014 0.000 1.066 190 V CA 0.152 62.472 62.300 0.034 0.000 1.021 190 V CB 1.743 33.586 31.823 0.033 0.000 1.076 190 V HN 1.317 nan 8.190 nan 0.000 0.462 191 T N 1.107 115.670 114.554 0.016 0.000 2.861 191 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 191 T C -0.425 174.274 174.700 -0.000 0.000 1.003 191 T CA -0.615 61.488 62.100 0.004 0.000 0.977 191 T CB 1.465 70.338 68.868 0.009 0.000 0.996 191 T HN 1.067 nan 8.240 nan 0.000 0.448 192 M N 4.214 123.808 119.600 -0.011 0.000 2.248 192 M HA 0.242 4.722 4.480 -0.000 0.000 0.345 192 M C 0.655 176.949 176.300 -0.009 0.000 1.243 192 M CA -0.102 55.191 55.300 -0.012 0.000 1.090 192 M CB 0.427 33.015 32.600 -0.020 0.000 1.683 192 M HN 0.986 nan 8.290 nan 0.000 0.450 193 S N 5.313 121.009 115.700 -0.006 0.000 2.592 193 S HA 0.162 4.631 4.470 -0.000 0.000 0.271 193 S C 1.086 175.680 174.600 -0.010 0.000 1.326 193 S CA -0.930 57.267 58.200 -0.005 0.000 1.024 193 S CB 1.067 64.266 63.200 -0.002 0.000 0.921 193 S HN 0.853 nan 8.310 nan 0.000 0.527 194 M N 1.020 120.612 119.600 -0.013 0.000 2.202 194 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 194 M C 2.127 178.419 176.300 -0.013 0.000 1.063 194 M CA 1.648 56.937 55.300 -0.019 0.000 1.097 194 M CB -1.687 30.900 32.600 -0.022 0.000 1.382 194 M HN 1.026 nan 8.290 nan 0.000 0.413 195 E N 0.285 120.481 120.200 -0.008 0.000 2.047 195 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 195 E C 2.107 178.705 176.600 -0.003 0.000 0.987 195 E CA 1.117 57.515 56.400 -0.004 0.000 0.799 195 E CB 0.112 29.811 29.700 -0.002 0.000 0.752 195 E HN 0.459 nan 8.360 nan 0.000 0.449 196 R N -0.077 120.421 120.500 -0.003 0.000 2.115 196 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 196 R C 2.526 178.825 176.300 -0.002 0.000 1.100 196 R CA 1.023 57.122 56.100 -0.001 0.000 0.980 196 R CB -0.111 30.187 30.300 -0.003 0.000 0.875 196 R HN 0.103 nan 8.270 nan 0.000 0.445 197 R N 0.567 121.062 120.500 -0.007 0.000 2.081 197 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 197 R C 2.060 178.358 176.300 -0.004 0.000 1.131 197 R CA 1.114 57.208 56.100 -0.009 0.000 0.960 197 R CB -0.024 30.264 30.300 -0.019 0.000 0.856 197 R HN -0.040 nan 8.270 nan 0.000 0.436 198 K N 0.282 120.680 120.400 -0.004 0.000 2.097 198 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 198 K C 1.983 178.587 176.600 0.007 0.000 1.050 198 K CA 1.358 57.645 56.287 0.000 0.000 0.938 198 K CB -0.301 32.198 32.500 -0.002 0.000 0.718 198 K HN 0.178 nan 8.250 nan 0.000 0.442 199 A N 1.269 124.094 122.820 0.009 0.000 1.930 199 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 199 A C 2.168 179.768 177.584 0.026 0.000 1.175 199 A CA 1.047 53.094 52.037 0.017 0.000 0.627 199 A CB -0.483 18.526 19.000 0.016 0.000 0.815 199 A HN 0.217 nan 8.150 nan 0.000 0.443 200 L N -0.065 121.171 121.223 0.021 0.000 2.017 200 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 200 L C 2.207 179.097 176.870 0.034 0.000 1.073 200 L CA 1.760 56.616 54.840 0.027 0.000 0.745 200 L CB -0.621 41.447 42.059 0.014 0.000 0.894 200 L HN 0.387 nan 8.230 nan 0.000 0.432 201 L N -0.684 120.554 121.223 0.024 0.000 2.131 201 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 201 L C 2.511 179.397 176.870 0.028 0.000 1.092 201 L CA 1.358 56.213 54.840 0.024 0.000 0.759 201 L CB -0.545 41.523 42.059 0.015 0.000 0.903 201 L HN 0.394 nan 8.230 nan 0.000 0.435 202 E N 0.096 120.312 120.200 0.026 0.000 2.107 202 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 202 E C 2.304 178.926 176.600 0.037 0.000 0.982 202 E CA 0.992 57.405 56.400 0.021 0.000 0.809 202 E CB 0.011 29.721 29.700 0.016 0.000 0.756 202 E HN 0.499 nan 8.360 nan 0.000 0.459 203 I N 1.085 121.701 120.570 0.077 0.000 2.252 203 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 203 I C 2.563 178.793 176.117 0.189 0.000 1.102 203 I CA 0.748 62.148 61.300 0.167 0.000 1.385 203 I CB -0.280 37.824 38.000 0.174 0.000 1.064 203 I HN 0.066 nan 8.210 nan 0.000 0.414 204 A N -0.104 122.785 122.820 0.114 0.000 1.908 204 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 204 A C 2.499 180.129 177.584 0.077 0.000 1.181 204 A CA 2.407 54.503 52.037 0.099 0.000 0.627 204 A CB -0.809 18.228 19.000 0.062 0.000 0.818 204 A HN 0.415 nan 8.150 nan 0.000 0.445 205 S N -0.691 115.033 115.700 0.041 0.000 2.368 205 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 205 S C 2.127 176.708 174.600 -0.033 0.000 1.029 205 S CA 1.766 59.970 58.200 0.007 0.000 0.988 205 S CB -0.318 62.880 63.200 -0.003 0.000 0.838 205 S HN 0.609 nan 8.310 nan 0.000 0.462 206 K N -0.900 119.455 120.400 -0.075 0.000 2.057 206 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 206 K C 1.086 177.449 176.600 -0.394 0.000 1.049 206 K CA 1.604 57.738 56.287 -0.255 0.000 0.931 206 K CB -0.225 32.062 32.500 -0.356 0.000 0.714 206 K HN 0.527 nan 8.250 nan 0.000 0.440 207 Y N 0.399 120.700 120.300 0.001 0.000 2.458 207 Y HA 0.103 4.653 4.550 -0.000 0.000 0.256 207 Y C -0.267 175.633 175.900 -0.000 0.000 1.159 207 Y CA 0.028 58.129 58.100 0.001 0.000 1.261 207 Y CB 0.376 38.837 38.460 0.001 0.000 1.119 207 Y HN 0.201 nan 8.280 nan 0.000 0.524 208 D N 0.887 121.340 120.400 0.088 0.000 2.746 208 D HA -0.188 4.452 4.640 -0.000 0.000 0.241 208 D C -1.071 175.270 176.300 0.068 0.000 1.140 208 D CA 0.560 54.594 54.000 0.057 0.000 0.707 208 D CB -1.092 39.730 40.800 0.036 0.000 1.034 208 D HN 0.284 nan 8.370 nan 0.000 0.423 209 L N 0.044 121.313 121.223 0.076 0.000 2.303 209 L HA 0.679 5.019 4.340 -0.000 0.000 0.266 209 L C 0.154 177.051 176.870 0.044 0.000 1.011 209 L CA -1.417 53.458 54.840 0.059 0.000 0.818 209 L CB 1.183 43.284 42.059 0.069 0.000 1.326 209 L HN -0.032 nan 8.230 nan 0.000 0.435 210 L N 1.472 122.715 121.223 0.033 0.000 2.331 210 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 210 L C -0.492 176.405 176.870 0.045 0.000 1.022 210 L CA -0.068 54.792 54.840 0.034 0.000 0.812 210 L CB 1.729 43.801 42.059 0.022 0.000 1.257 210 L HN 0.309 nan 8.230 nan 0.000 0.435 211 I N 4.165 124.766 120.570 0.053 0.000 2.433 211 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 211 I C -0.494 175.676 176.117 0.088 0.000 1.001 211 I CA -0.518 60.822 61.300 0.067 0.000 1.119 211 I CB 1.918 39.949 38.000 0.051 0.000 1.289 211 I HN 0.445 nan 8.210 nan 0.000 0.438 212 I N 6.136 126.788 120.570 0.137 0.000 2.330 212 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 212 I C -0.410 175.804 176.117 0.162 0.000 1.001 212 I CA -0.210 61.197 61.300 0.178 0.000 1.193 212 I CB 1.109 39.270 38.000 0.269 0.000 1.345 212 I HN 0.690 nan 8.210 nan 0.000 0.461 213 E N 6.620 126.881 120.200 0.102 0.000 2.146 213 E HA 0.123 4.473 4.350 -0.000 0.000 0.282 213 E C -1.101 175.523 176.600 0.041 0.000 0.989 213 E CA -0.659 55.764 56.400 0.038 0.000 0.799 213 E CB 0.942 30.658 29.700 0.027 0.000 1.088 213 E HN 0.572 nan 8.360 nan 0.000 0.397 214 D N 3.605 123.998 120.400 -0.012 0.000 2.347 214 D HA 0.038 4.678 4.640 -0.000 0.000 0.235 214 D C 0.254 176.512 176.300 -0.070 0.000 1.149 214 D CA -0.207 53.793 54.000 0.000 0.000 0.850 214 D CB 1.261 42.090 40.800 0.049 0.000 1.061 214 D HN 0.485 nan 8.370 nan 0.000 0.487 215 T N 0.885 115.372 114.554 -0.112 0.000 3.223 215 T HA 0.344 4.694 4.350 -0.000 0.000 0.259 215 T C 1.639 176.170 174.700 -0.281 0.000 1.015 215 T CA 0.154 62.158 62.100 -0.161 0.000 0.908 215 T CB 0.397 69.201 68.868 -0.107 0.000 1.054 215 T HN 0.254 nan 8.240 nan 0.000 0.567 216 A N 1.390 124.009 122.820 -0.334 0.000 1.927 216 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 216 A C 1.350 178.500 177.584 -0.724 0.000 1.185 216 A CA 1.349 53.037 52.037 -0.581 0.000 0.639 216 A CB -0.942 17.596 19.000 -0.770 0.000 0.820 216 A HN 0.743 nan 8.150 nan 0.000 0.451 217 Y N -0.996 119.208 120.300 -0.160 0.000 2.681 217 Y HA 0.203 4.753 4.550 -0.000 0.000 0.267 217 Y C 1.335 177.128 175.900 -0.178 0.000 1.166 217 Y CA -0.375 57.641 58.100 -0.140 0.000 1.209 217 Y CB -0.130 38.256 38.460 -0.124 0.000 1.161 217 Y HN 0.225 nan 8.280 nan 0.000 0.534 218 N N 0.161 118.700 118.700 -0.269 0.000 2.573 218 N HA -0.071 4.669 4.740 -0.000 0.000 0.187 218 N C 0.340 175.676 175.510 -0.290 0.000 1.107 218 N CA 1.106 53.942 53.050 -0.356 0.000 0.918 218 N CB -0.281 37.871 38.487 -0.557 0.000 0.966 218 N HN 0.398 nan 8.380 nan 0.000 0.448 219 F N -1.068 118.982 119.950 0.167 0.000 2.668 219 F HA 0.362 4.889 4.527 -0.000 0.000 0.301 219 F C 0.882 176.854 175.800 0.288 0.000 1.106 219 F CA -0.215 57.950 58.000 0.276 0.000 1.289 219 F CB 0.353 39.555 39.000 0.336 0.000 1.006 219 F HN -0.077 nan 8.300 nan 0.000 0.535 220 M N 0.656 120.382 119.600 0.210 0.000 2.911 220 M HA 0.242 4.722 4.480 -0.000 0.000 0.381 220 M C -0.032 175.987 176.300 -0.467 0.000 1.287 220 M CA -0.003 55.295 55.300 -0.003 0.000 0.858 220 M CB 0.630 33.261 32.600 0.051 0.000 1.385 220 M HN 0.007 nan 8.290 nan 0.000 0.504 221 R N -0.527 119.794 120.500 -0.298 0.000 2.500 221 R HA 0.338 4.678 4.340 -0.000 0.000 0.277 221 R C -0.333 175.696 176.300 -0.452 0.000 1.026 221 R CA 0.150 56.028 56.100 -0.369 0.000 1.058 221 R CB 0.951 31.212 30.300 -0.065 0.000 1.078 221 R HN 0.216 nan 8.270 nan 0.000 0.509 222 Y N 0.174 120.546 120.300 0.121 0.000 2.512 222 Y HA 0.170 4.720 4.550 0.000 0.000 0.268 222 Y C 0.649 176.595 175.900 0.077 0.000 1.102 222 Y CA -0.159 58.000 58.100 0.099 0.000 1.261 222 Y CB 0.897 39.409 38.460 0.088 0.000 1.250 222 Y HN 0.674 nan 8.280 nan 0.000 0.506 223 E N -0.231 120.086 120.200 0.194 0.000 2.798 223 E HA 0.235 4.585 4.350 -0.000 0.000 0.170 223 E C 0.579 177.234 176.600 0.093 0.000 0.912 223 E CA -0.107 56.373 56.400 0.133 0.000 1.349 223 E CB -0.166 29.610 29.700 0.127 0.000 1.023 223 E HN 0.175 nan 8.360 nan 0.000 0.475 224 G N 0.686 109.534 108.800 0.080 0.000 2.570 224 G HA2 0.453 4.413 3.960 -0.000 0.000 0.276 224 G HA3 0.453 4.413 3.960 -0.000 0.000 0.276 224 G C 0.517 175.452 174.900 0.058 0.000 1.346 224 G CA 0.001 45.136 45.100 0.059 0.000 1.034 224 G HN 0.182 nan 8.290 nan 0.000 0.512 225 G N -1.365 107.462 108.800 0.046 0.000 3.137 225 G HA2 0.312 4.272 3.960 -0.000 0.000 0.163 225 G HA3 0.312 4.272 3.960 -0.000 0.000 0.163 225 G C -0.544 174.391 174.900 0.058 0.000 1.602 225 G CA 0.060 45.189 45.100 0.048 0.000 1.067 225 G HN 0.520 nan 8.290 nan 0.000 0.568 226 D N 1.006 121.438 120.400 0.053 0.000 2.563 226 D HA 0.202 4.842 4.640 -0.000 0.000 0.222 226 D C 0.692 176.981 176.300 -0.019 0.000 1.145 226 D CA -0.379 53.664 54.000 0.072 0.000 1.001 226 D CB -0.754 40.109 40.800 0.106 0.000 1.049 226 D HN 0.323 nan 8.370 nan 0.000 0.515 227 I N 0.501 121.062 120.570 -0.016 0.000 2.352 227 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 227 I C 0.197 176.227 176.117 -0.145 0.000 1.036 227 I CA -0.992 60.270 61.300 -0.064 0.000 1.336 227 I CB 1.160 39.147 38.000 -0.022 0.000 1.407 227 I HN -0.048 nan 8.210 nan 0.000 0.497 228 V N 6.052 125.820 119.914 -0.244 0.000 2.581 228 V HA 0.651 4.771 4.120 -0.000 0.000 0.303 228 V C -2.478 173.530 176.094 -0.144 0.000 1.041 228 V CA -2.108 59.986 62.300 -0.342 0.000 0.907 228 V CB 1.581 33.014 31.823 -0.650 0.000 0.994 228 V HN 0.635 nan 8.190 nan 0.000 0.442 229 P HA 0.202 nan 4.420 nan 0.000 0.269 229 P C 0.913 178.199 177.300 -0.023 0.000 1.217 229 P CA 0.057 63.140 63.100 -0.028 0.000 0.783 229 P CB 0.482 32.189 31.700 0.012 0.000 0.898 230 L N 0.732 121.949 121.223 -0.010 0.000 2.141 230 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 230 L C 2.197 179.075 176.870 0.015 0.000 1.094 230 L CA 1.437 56.276 54.840 -0.002 0.000 0.763 230 L CB -0.632 41.429 42.059 0.003 0.000 0.908 230 L HN 0.363 nan 8.230 nan 0.000 0.437 231 K N 1.060 121.477 120.400 0.029 0.000 2.209 231 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 231 K C 1.874 178.499 176.600 0.043 0.000 1.048 231 K CA 1.370 57.684 56.287 0.044 0.000 0.940 231 K CB -0.202 32.337 32.500 0.065 0.000 0.729 231 K HN 0.228 nan 8.250 nan 0.000 0.451 232 A N -0.501 122.343 122.820 0.040 0.000 2.208 232 A HA 0.080 4.400 4.320 -0.000 0.000 0.209 232 A C 1.273 178.876 177.584 0.031 0.000 1.161 232 A CA 0.657 52.725 52.037 0.050 0.000 0.782 232 A CB -0.068 18.978 19.000 0.076 0.000 0.816 232 A HN 0.236 nan 8.150 nan 0.000 0.477 233 L N -0.876 120.356 121.223 0.014 0.000 2.638 233 L HA 0.200 4.540 4.340 -0.000 0.000 0.232 233 L C 0.254 177.132 176.870 0.014 0.000 1.099 233 L CA 0.228 55.073 54.840 0.008 0.000 0.883 233 L CB -0.183 41.873 42.059 -0.006 0.000 1.136 233 L HN 0.247 nan 8.230 nan 0.000 0.492 234 D N 0.834 121.246 120.400 0.020 0.000 2.482 234 D HA -0.064 4.576 4.640 -0.000 0.000 0.244 234 D C 1.441 177.754 176.300 0.021 0.000 1.242 234 D CA 0.170 54.184 54.000 0.022 0.000 1.097 234 D CB 0.087 40.904 40.800 0.029 0.000 1.109 234 D HN 0.247 nan 8.370 nan 0.000 0.510 235 N N 2.114 120.824 118.700 0.017 0.000 2.416 235 N HA -0.123 4.617 4.740 -0.000 0.000 0.177 235 N C 0.629 176.147 175.510 0.013 0.000 1.036 235 N CA 0.529 53.588 53.050 0.015 0.000 0.901 235 N CB 0.035 38.529 38.487 0.011 0.000 0.976 235 N HN 0.471 nan 8.380 nan 0.000 0.444 236 E N -0.153 120.056 120.200 0.014 0.000 2.474 236 E HA 0.151 4.501 4.350 -0.000 0.000 0.195 236 E C 0.266 176.875 176.600 0.016 0.000 1.039 236 E CA 0.078 56.486 56.400 0.013 0.000 0.881 236 E CB 0.049 29.756 29.700 0.011 0.000 0.970 236 E HN 0.513 nan 8.360 nan 0.000 0.486 237 G N 2.414 111.226 108.800 0.020 0.000 2.221 237 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.265 237 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.265 237 G C 0.698 175.614 174.900 0.026 0.000 1.041 237 G CA 0.405 45.519 45.100 0.024 0.000 0.807 237 G HN 0.265 nan 8.290 nan 0.000 0.502 238 R N -0.918 119.598 120.500 0.028 0.000 2.317 238 R HA 0.357 4.697 4.340 -0.000 0.000 0.208 238 R C 1.155 177.478 176.300 0.038 0.000 0.914 238 R CA 0.726 56.845 56.100 0.031 0.000 1.060 238 R CB 0.715 31.033 30.300 0.030 0.000 1.015 238 R HN 0.726 nan 8.270 nan 0.000 0.498 239 V N -0.658 119.281 119.914 0.041 0.000 2.715 239 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 239 V C -0.610 175.520 176.094 0.059 0.000 1.054 239 V CA -0.882 61.448 62.300 0.050 0.000 0.928 239 V CB 1.920 33.771 31.823 0.046 0.000 1.007 239 V HN -0.038 nan 8.190 nan 0.000 0.437 240 I N 5.346 125.959 120.570 0.072 0.000 2.509 240 I HA 0.635 4.805 4.170 -0.000 0.000 0.293 240 I C -0.346 175.831 176.117 0.100 0.000 1.020 240 I CA -0.991 60.360 61.300 0.084 0.000 1.088 240 I CB 2.116 40.164 38.000 0.080 0.000 1.267 240 I HN 0.769 nan 8.210 nan 0.000 0.430 241 V N 3.850 123.833 119.914 0.116 0.000 2.769 241 V HA 0.934 5.054 4.120 -0.000 0.000 0.312 241 V C -0.468 175.689 176.094 0.106 0.000 1.058 241 V CA -0.291 62.080 62.300 0.118 0.000 0.952 241 V CB 1.763 33.671 31.823 0.142 0.000 1.019 241 V HN 0.819 nan 8.190 nan 0.000 0.445 242 A N 3.801 126.649 122.820 0.046 0.000 2.323 242 A HA 0.928 5.248 4.320 -0.000 0.000 0.305 242 A C 0.116 177.568 177.584 -0.220 0.000 1.275 242 A CA 0.109 52.119 52.037 -0.045 0.000 0.804 242 A CB 0.593 19.611 19.000 0.030 0.000 1.152 242 A HN 1.781 nan 8.150 nan 0.000 0.487 243 G N -0.148 108.299 108.800 -0.588 0.000 2.788 243 G HA2 0.783 4.743 3.960 -0.000 0.000 0.293 243 G HA3 0.783 4.743 3.960 -0.000 0.000 0.293 243 G C -0.542 173.484 174.900 -1.458 0.000 1.305 243 G CA -0.205 44.304 45.100 -0.985 0.000 1.005 243 G HN 1.144 nan 8.290 nan 0.000 0.496 244 T N -1.448 112.270 114.554 -1.394 0.000 2.827 244 T HA 0.365 4.715 4.350 -0.000 0.000 0.328 244 T C -0.570 173.896 174.700 -0.390 0.000 1.598 244 T CA -0.556 60.986 62.100 -0.930 0.000 1.043 244 T CB 1.197 69.788 68.868 -0.462 0.000 1.447 244 T HN 0.305 nan 8.240 nan 0.000 0.491 245 L N 2.513 123.694 121.223 -0.070 0.000 2.857 245 L HA 0.228 4.568 4.340 -0.000 0.000 0.249 245 L C 2.323 179.196 176.870 0.006 0.000 1.172 245 L CA 0.295 55.188 54.840 0.089 0.000 0.980 245 L CB 0.267 42.376 42.059 0.084 0.000 1.299 245 L HN 0.844 nan 8.230 nan 0.000 0.535 246 S N -0.640 115.043 115.700 -0.028 0.000 2.399 246 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 246 S C 1.696 176.308 174.600 0.020 0.000 1.022 246 S CA 0.672 58.876 58.200 0.006 0.000 0.983 246 S CB -0.101 63.083 63.200 -0.026 0.000 0.803 246 S HN 0.232 nan 8.310 nan 0.000 0.480 247 K N 0.849 121.244 120.400 -0.010 0.000 2.487 247 K HA 0.322 4.642 4.320 -0.000 0.000 0.192 247 K C 1.499 178.185 176.600 0.143 0.000 1.027 247 K CA 0.243 56.548 56.287 0.029 0.000 1.054 247 K CB -0.136 32.339 32.500 -0.042 0.000 0.824 247 K HN 0.435 nan 8.250 nan 0.000 0.510 248 V N -0.220 119.753 119.914 0.099 0.000 2.840 248 V HA -0.000 4.120 4.120 -0.000 0.000 0.234 248 V C 1.725 177.833 176.094 0.023 0.000 1.159 248 V CA 0.257 62.596 62.300 0.064 0.000 1.194 248 V CB -0.156 31.616 31.823 -0.084 0.000 0.971 248 V HN 0.032 nan 8.190 nan 0.000 0.494 249 L N 0.678 121.819 121.223 -0.136 0.000 2.341 249 L HA 0.516 4.856 4.340 -0.000 0.000 0.214 249 L C 0.790 177.684 176.870 0.040 0.000 1.115 249 L CA 1.711 56.370 54.840 -0.300 0.000 0.820 249 L CB 0.067 41.821 42.059 -0.509 0.000 0.944 249 L HN 0.513 nan 8.230 nan 0.000 0.452 250 G N -2.303 106.604 108.800 0.179 0.000 2.760 250 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.540 250 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.540 250 G C 0.169 175.207 174.900 0.230 0.000 1.476 250 G CA -0.157 45.118 45.100 0.291 0.000 0.949 250 G HN -0.176 nan 8.290 nan 0.000 0.633 251 T N 0.728 115.344 114.554 0.103 0.000 3.007 251 T HA 0.085 4.435 4.350 -0.000 0.000 0.270 251 T C 2.247 176.957 174.700 0.017 0.000 1.107 251 T CA 2.684 64.815 62.100 0.052 0.000 1.118 251 T CB -0.292 68.597 68.868 0.033 0.000 0.889 251 T HN 1.269 nan 8.240 nan 0.000 0.506 252 G N -0.972 107.794 108.800 -0.057 0.000 2.939 252 G HA2 0.103 4.063 3.960 -0.000 0.000 0.210 252 G HA3 0.103 4.063 3.960 -0.000 0.000 0.210 252 G C 0.943 175.730 174.900 -0.189 0.000 1.160 252 G CA -0.220 44.789 45.100 -0.150 0.000 0.770 252 G HN 0.485 nan 8.290 nan 0.000 0.543 253 F N 0.775 120.718 119.950 -0.012 0.000 2.407 253 F HA 0.170 4.697 4.527 -0.000 0.000 0.299 253 F C 1.296 177.093 175.800 -0.004 0.000 1.097 253 F CA 0.354 58.348 58.000 -0.011 0.000 1.422 253 F CB 0.295 39.279 39.000 -0.027 0.000 1.067 253 F HN -0.041 nan 8.300 nan 0.000 0.539 254 R N 0.465 121.051 120.500 0.142 0.000 3.261 254 R HA -0.158 4.182 4.340 -0.000 0.000 0.257 254 R C -1.232 175.122 176.300 0.090 0.000 1.014 254 R CA 0.227 56.377 56.100 0.083 0.000 0.681 254 R CB -2.882 27.456 30.300 0.063 0.000 1.155 254 R HN 0.139 nan 8.270 nan 0.000 0.424 255 I N 0.403 121.027 120.570 0.089 0.000 2.382 255 I HA 0.531 4.701 4.170 -0.000 0.000 0.285 255 I C 1.155 177.308 176.117 0.060 0.000 1.007 255 I CA -0.142 61.211 61.300 0.089 0.000 1.142 255 I CB 1.484 39.531 38.000 0.078 0.000 1.289 255 I HN 0.360 nan 8.210 nan 0.000 0.453 256 G N 5.584 114.419 108.800 0.057 0.000 2.866 256 G HA2 0.780 4.740 3.960 -0.000 0.000 0.289 256 G HA3 0.780 4.740 3.960 -0.000 0.000 0.289 256 G C -2.253 172.717 174.900 0.117 0.000 1.396 256 G CA -0.547 44.478 45.100 -0.125 0.000 0.848 256 G HN 0.560 nan 8.290 nan 0.000 0.515 257 W N -1.393 119.922 121.300 0.025 0.000 3.153 257 W HA 0.754 5.414 4.660 -0.000 0.000 0.316 257 W C -1.900 174.642 176.519 0.039 0.000 1.255 257 W CA -1.352 56.010 57.345 0.029 0.000 1.192 257 W CB 0.724 30.201 29.460 0.028 0.000 1.400 257 W HN 0.469 nan 8.180 nan 0.000 0.568 258 I N 2.824 123.566 120.570 0.287 0.000 2.441 258 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 258 I C -0.386 175.879 176.117 0.248 0.000 0.994 258 I CA -1.245 60.176 61.300 0.203 0.000 1.144 258 I CB 1.585 39.659 38.000 0.123 0.000 1.314 258 I HN 0.395 nan 8.210 nan 0.000 0.445 259 I N 5.609 126.313 120.570 0.222 0.000 2.410 259 I HA 0.690 4.860 4.170 -0.000 0.000 0.286 259 I C -0.138 176.048 176.117 0.115 0.000 1.009 259 I CA -0.132 61.270 61.300 0.170 0.000 1.111 259 I CB 1.593 39.706 38.000 0.189 0.000 1.262 259 I HN 0.672 nan 8.210 nan 0.000 0.443 260 A N 5.481 128.351 122.820 0.084 0.000 2.529 260 A HA 0.922 5.242 4.320 -0.000 0.000 0.296 260 A C -1.328 176.284 177.584 0.046 0.000 1.205 260 A CA -0.554 51.520 52.037 0.062 0.000 0.671 260 A CB 2.048 21.082 19.000 0.057 0.000 1.301 260 A HN 0.632 nan 8.150 nan 0.000 0.450 261 E N -1.575 118.646 120.200 0.036 0.000 2.458 261 E HA 0.571 4.921 4.350 -0.000 0.000 0.278 261 E C 0.410 177.022 176.600 0.020 0.000 1.004 261 E CA -0.186 56.230 56.400 0.027 0.000 0.823 261 E CB 1.725 31.440 29.700 0.025 0.000 1.396 261 E HN 1.947 nan 8.360 nan 0.000 0.463 262 G N 0.905 109.714 108.800 0.015 0.000 2.594 262 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.297 262 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.297 262 G C 0.664 175.570 174.900 0.009 0.000 1.273 262 G CA 0.971 46.077 45.100 0.011 0.000 0.974 262 G HN 0.584 nan 8.290 nan 0.000 0.552 263 E N 0.105 120.309 120.200 0.007 0.000 2.204 263 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 263 E C 2.591 179.194 176.600 0.005 0.000 0.990 263 E CA 1.286 57.689 56.400 0.004 0.000 0.821 263 E CB -0.138 29.564 29.700 0.002 0.000 0.750 263 E HN 0.557 nan 8.360 nan 0.000 0.477 264 I N 0.046 120.621 120.570 0.009 0.000 2.202 264 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 264 I C 2.186 178.312 176.117 0.014 0.000 1.091 264 I CA 0.618 61.924 61.300 0.010 0.000 1.368 264 I CB -0.216 37.793 38.000 0.015 0.000 1.058 264 I HN 0.159 nan 8.210 nan 0.000 0.410 265 L N 1.286 122.521 121.223 0.019 0.000 2.042 265 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 265 L C 2.474 179.352 176.870 0.013 0.000 1.076 265 L CA 1.937 56.790 54.840 0.022 0.000 0.749 265 L CB -0.730 41.343 42.059 0.024 0.000 0.893 265 L HN 0.106 nan 8.230 nan 0.000 0.432 266 K N -0.694 119.711 120.400 0.008 0.000 2.009 266 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 266 K C 2.089 178.688 176.600 -0.003 0.000 1.049 266 K CA 1.579 57.867 56.287 0.001 0.000 0.929 266 K CB -0.032 32.468 32.500 -0.000 0.000 0.714 266 K HN 0.224 nan 8.250 nan 0.000 0.440 267 K N 0.484 120.884 120.400 -0.001 0.000 2.155 267 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 267 K C 2.133 178.731 176.600 -0.004 0.000 1.052 267 K CA 0.630 56.914 56.287 -0.005 0.000 0.948 267 K CB -0.295 32.203 32.500 -0.004 0.000 0.728 267 K HN 0.054 nan 8.250 nan 0.000 0.448 268 V N 1.538 121.454 119.914 0.004 0.000 2.343 268 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 268 V C 2.275 178.370 176.094 0.002 0.000 1.051 268 V CA 1.312 63.617 62.300 0.009 0.000 1.036 268 V CB -0.284 31.552 31.823 0.022 0.000 0.654 268 V HN 0.144 nan 8.190 nan 0.000 0.451 269 L N -1.258 119.964 121.223 -0.001 0.000 2.179 269 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 269 L C 2.147 178.999 176.870 -0.031 0.000 1.096 269 L CA 1.737 56.570 54.840 -0.012 0.000 0.779 269 L CB -0.529 41.526 42.059 -0.007 0.000 0.922 269 L HN 0.232 nan 8.230 nan 0.000 0.443 270 M N -0.938 118.645 119.600 -0.028 0.000 2.117 270 M HA -0.236 4.244 4.480 -0.000 0.000 0.262 270 M C 2.096 178.368 176.300 -0.048 0.000 1.065 270 M CA 2.026 57.303 55.300 -0.038 0.000 1.114 270 M CB -0.134 32.449 32.600 -0.027 0.000 1.361 270 M HN 0.481 nan 8.290 nan 0.000 0.408 271 Q N -0.349 119.430 119.800 -0.035 0.000 2.311 271 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 271 Q C 1.731 177.704 176.000 -0.044 0.000 0.954 271 Q CA 1.021 56.803 55.803 -0.034 0.000 0.885 271 Q CB -0.262 28.466 28.738 -0.016 0.000 0.963 271 Q HN 0.383 nan 8.270 nan 0.000 0.471 272 K N 1.173 121.545 120.400 -0.046 0.000 2.009 272 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 272 K C 2.286 178.829 176.600 -0.095 0.000 1.049 272 K CA 1.880 58.139 56.287 -0.048 0.000 0.929 272 K CB -0.050 32.432 32.500 -0.030 0.000 0.714 272 K HN 0.348 nan 8.250 nan 0.000 0.440 273 Q N 0.086 119.776 119.800 -0.184 0.000 2.112 273 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 273 Q C -1.083 174.737 176.000 -0.300 0.000 0.987 273 Q CA 1.851 57.428 55.803 -0.376 0.000 0.858 273 Q CB -0.445 27.952 28.738 -0.568 0.000 0.905 273 Q HN 0.288 nan 8.270 nan 0.000 0.420 274 P HA -0.065 nan 4.420 nan 0.000 0.230 274 P C 0.864 178.152 177.300 -0.020 0.000 1.158 274 P CA 0.972 64.019 63.100 -0.088 0.000 0.769 274 P CB -0.047 31.612 31.700 -0.069 0.000 0.807 275 I N -1.928 118.633 120.570 -0.014 0.000 3.300 275 I HA 0.118 4.288 4.170 -0.000 0.000 0.279 275 I C 0.918 177.068 176.117 0.055 0.000 1.172 275 I CA 0.794 62.107 61.300 0.022 0.000 1.431 275 I CB 0.243 38.253 38.000 0.017 0.000 1.240 275 I HN -0.227 nan 8.210 nan 0.000 0.453 276 D N -1.432 119.008 120.400 0.066 0.000 2.514 276 D HA 0.063 4.703 4.640 -0.000 0.000 0.225 276 D C 1.388 177.820 176.300 0.220 0.000 1.159 276 D CA -0.288 53.782 54.000 0.117 0.000 0.823 276 D CB -0.114 40.740 40.800 0.091 0.000 1.097 276 D HN 0.385 nan 8.370 nan 0.000 0.519 277 F N -0.014 119.935 119.950 -0.003 0.000 2.565 277 F HA -0.420 4.107 4.527 0.000 0.000 0.684 277 F C 0.272 176.067 175.800 -0.008 0.000 0.487 277 F CA 2.153 60.127 58.000 -0.043 0.000 0.725 277 F CB -1.007 37.960 39.000 -0.054 0.000 1.613 277 F HN 0.553 nan 8.300 nan 0.000 0.264 278 C N -1.039 118.456 119.300 0.324 0.000 3.275 278 C HA 0.792 5.252 4.460 -0.000 0.000 0.345 278 C C -0.000 175.097 174.990 0.179 0.000 1.257 278 C CA -1.062 58.092 59.018 0.226 0.000 1.203 278 C CB 0.530 28.445 27.740 0.291 0.000 1.492 278 C HN 1.398 nan 8.230 nan 0.000 0.484 279 A N 1.355 124.251 122.820 0.127 0.000 2.406 279 A HA 0.691 5.011 4.320 -0.000 0.000 0.243 279 A C -2.474 175.176 177.584 0.110 0.000 1.082 279 A CA -0.723 51.377 52.037 0.105 0.000 0.786 279 A CB -0.767 18.282 19.000 0.083 0.000 1.029 279 A HN 0.802 nan 8.150 nan 0.000 0.495 280 P HA 0.111 nan 4.420 nan 0.000 0.260 280 P C 0.627 177.987 177.300 0.100 0.000 1.185 280 P CA 0.890 64.052 63.100 0.103 0.000 0.763 280 P CB 0.762 32.528 31.700 0.109 0.000 0.776 281 A N 4.825 127.714 122.820 0.114 0.000 1.865 281 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 281 A C 1.955 179.665 177.584 0.210 0.000 1.191 281 A CA 1.660 53.788 52.037 0.152 0.000 0.623 281 A CB -1.491 17.622 19.000 0.189 0.000 0.826 281 A HN 0.566 nan 8.150 nan 0.000 0.444 282 I N 0.226 120.907 120.570 0.186 0.000 2.194 282 I HA -0.219 3.951 4.170 -0.000 0.000 0.246 282 I C 2.373 178.599 176.117 0.181 0.000 1.093 282 I CA 2.290 63.706 61.300 0.193 0.000 1.355 282 I CB -0.405 37.683 38.000 0.147 0.000 1.046 282 I HN 0.229 nan 8.210 nan 0.000 0.413 283 S N -0.066 115.737 115.700 0.171 0.000 2.402 283 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 283 S C 1.844 176.440 174.600 -0.006 0.000 1.021 283 S CA 1.112 59.398 58.200 0.142 0.000 0.974 283 S CB -0.274 63.071 63.200 0.241 0.000 0.800 283 S HN 0.594 nan 8.310 nan 0.000 0.484 284 Q N -0.468 119.322 119.800 -0.017 0.000 2.079 284 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 284 Q C 1.639 177.516 176.000 -0.206 0.000 0.974 284 Q CA 1.304 57.023 55.803 -0.139 0.000 0.840 284 Q CB -0.254 28.357 28.738 -0.210 0.000 0.898 284 Q HN 0.563 nan 8.270 nan 0.000 0.430 285 Y N 0.459 120.755 120.300 -0.006 0.000 2.314 285 Y HA -0.112 4.438 4.550 0.000 0.000 0.293 285 Y C 1.999 177.885 175.900 -0.023 0.000 1.129 285 Y CA 0.672 58.767 58.100 -0.009 0.000 1.201 285 Y CB -0.058 38.406 38.460 0.008 0.000 0.999 285 Y HN 0.073 nan 8.280 nan 0.000 0.541 286 I N -0.836 119.786 120.570 0.086 0.000 2.252 286 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 286 I C 2.530 178.608 176.117 -0.065 0.000 1.102 286 I CA 1.182 62.479 61.300 -0.006 0.000 1.385 286 I CB -0.533 37.392 38.000 -0.125 0.000 1.064 286 I HN 0.166 nan 8.210 nan 0.000 0.414 287 A N 0.686 123.411 122.820 -0.158 0.000 1.902 287 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 287 A C 2.236 179.778 177.584 -0.071 0.000 1.181 287 A CA 1.499 53.427 52.037 -0.182 0.000 0.623 287 A CB -0.812 18.054 19.000 -0.223 0.000 0.818 287 A HN 0.379 nan 8.150 nan 0.000 0.443 288 L N -0.130 121.051 121.223 -0.069 0.000 1.970 288 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 288 L C 2.228 179.096 176.870 -0.004 0.000 1.071 288 L CA 2.542 57.351 54.840 -0.052 0.000 0.751 288 L CB -0.675 41.358 42.059 -0.043 0.000 0.889 288 L HN 0.373 nan 8.230 nan 0.000 0.432 289 E N -1.202 119.024 120.200 0.043 0.000 2.110 289 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 289 E C 2.142 178.737 176.600 -0.008 0.000 0.988 289 E CA 1.562 57.976 56.400 0.023 0.000 0.804 289 E CB -0.521 29.221 29.700 0.070 0.000 0.745 289 E HN 0.708 nan 8.360 nan 0.000 0.458 290 Y N 1.260 121.534 120.300 -0.044 0.000 2.165 290 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 290 Y C 2.152 178.003 175.900 -0.082 0.000 1.155 290 Y CA 1.568 59.687 58.100 0.030 0.000 1.164 290 Y CB -0.216 38.257 38.460 0.021 0.000 0.978 290 Y HN -0.043 nan 8.280 nan 0.000 0.513 291 L N -0.104 121.159 121.223 0.067 0.000 2.072 291 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 291 L C 2.452 179.256 176.870 -0.110 0.000 1.079 291 L CA 1.391 56.202 54.840 -0.048 0.000 0.752 291 L CB -0.503 41.491 42.059 -0.110 0.000 0.906 291 L HN 0.081 nan 8.230 nan 0.000 0.436 292 K N 0.124 120.455 120.400 -0.114 0.000 2.209 292 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 292 K C 1.844 178.330 176.600 -0.190 0.000 1.048 292 K CA 1.039 57.258 56.287 -0.113 0.000 0.940 292 K CB 0.027 32.481 32.500 -0.077 0.000 0.729 292 K HN 0.241 nan 8.250 nan 0.000 0.451 293 R N -0.351 119.925 120.500 -0.372 0.000 2.334 293 R HA 0.045 4.385 4.340 -0.000 0.000 0.220 293 R C 0.631 176.591 176.300 -0.567 0.000 0.917 293 R CA 0.431 56.187 56.100 -0.574 0.000 1.073 293 R CB 0.474 30.135 30.300 -1.065 0.000 1.056 293 R HN 0.297 nan 8.270 nan 0.000 0.506 294 G N 0.715 109.318 108.800 -0.330 0.000 2.198 294 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 294 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 294 G C 0.404 175.266 174.900 -0.063 0.000 1.025 294 G CA 0.211 45.235 45.100 -0.127 0.000 0.769 294 G HN 0.550 nan 8.290 nan 0.000 0.507 295 Y N -1.749 118.401 120.300 -0.251 0.000 2.571 295 Y HA 0.088 4.638 4.550 -0.000 0.000 0.294 295 Y C 2.451 178.175 175.900 -0.294 0.000 1.141 295 Y CA 0.450 58.361 58.100 -0.314 0.000 1.308 295 Y CB -0.114 37.949 38.460 -0.663 0.000 1.002 295 Y HN 0.402 nan 8.280 nan 0.000 0.551 296 F N 1.433 121.235 119.950 -0.248 0.000 2.146 296 F HA -0.187 4.340 4.527 0.000 0.000 0.298 296 F C 2.266 178.120 175.800 0.090 0.000 1.096 296 F CA 1.684 59.708 58.000 0.040 0.000 1.275 296 F CB -0.277 38.740 39.000 0.029 0.000 1.008 296 F HN 0.007 nan 8.300 nan 0.000 0.480 297 E N 0.255 120.459 120.200 0.006 0.000 2.021 297 E HA -0.221 4.129 4.350 -0.000 0.000 0.189 297 E C 2.353 178.896 176.600 -0.096 0.000 0.980 297 E CA 0.871 57.230 56.400 -0.069 0.000 0.803 297 E CB -0.257 29.485 29.700 0.070 0.000 0.766 297 E HN 0.349 nan 8.360 nan 0.000 0.449 298 K N -0.849 119.497 120.400 -0.091 0.000 2.113 298 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 298 K C 1.602 177.914 176.600 -0.481 0.000 1.047 298 K CA 1.839 57.951 56.287 -0.292 0.000 0.928 298 K CB -0.015 32.282 32.500 -0.339 0.000 0.716 298 K HN 0.214 nan 8.250 nan 0.000 0.446 299 Y N -2.741 117.561 120.300 0.003 0.000 2.609 299 Y HA 0.035 4.585 4.550 -0.000 0.000 0.281 299 Y C 2.381 178.302 175.900 0.035 0.000 1.132 299 Y CA 0.362 58.472 58.100 0.017 0.000 1.264 299 Y CB -0.184 38.304 38.460 0.048 0.000 1.325 299 Y HN 0.139 nan 8.280 nan 0.000 0.514 300 H N 0.856 119.986 119.070 0.099 0.000 2.266 300 H HA -0.065 4.491 4.556 -0.000 0.000 0.308 300 H C 2.015 177.260 175.328 -0.139 0.000 1.057 300 H CA 1.785 57.830 56.048 -0.007 0.000 1.330 300 H CB -0.295 29.423 29.762 -0.074 0.000 1.400 300 H HN 0.211 nan 8.280 nan 0.000 0.503 301 L N 0.712 121.731 121.223 -0.341 0.000 2.013 301 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 301 L C 2.077 178.851 176.870 -0.161 0.000 1.073 301 L CA 1.545 56.214 54.840 -0.286 0.000 0.753 301 L CB -0.354 41.541 42.059 -0.273 0.000 0.890 301 L HN 0.404 nan 8.230 nan 0.000 0.432 302 E N -0.773 119.349 120.200 -0.130 0.000 2.465 302 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 302 E C 1.287 177.836 176.600 -0.085 0.000 1.053 302 E CA 0.564 56.909 56.400 -0.092 0.000 0.869 302 E CB 0.738 30.382 29.700 -0.093 0.000 0.977 302 E HN 0.551 nan 8.360 nan 0.000 0.483 303 G N 0.970 109.718 108.800 -0.087 0.000 2.467 303 G HA2 0.204 4.164 3.960 -0.000 0.000 0.178 303 G HA3 0.204 4.164 3.960 -0.000 0.000 0.178 303 G C 1.444 176.278 174.900 -0.111 0.000 1.461 303 G CA 0.387 45.452 45.100 -0.060 0.000 0.675 303 G HN 0.203 nan 8.290 nan 0.000 0.659 304 A N 0.690 123.439 122.820 -0.117 0.000 1.873 304 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 304 A C 2.439 179.869 177.584 -0.257 0.000 1.193 304 A CA 1.739 53.633 52.037 -0.239 0.000 0.629 304 A CB -0.884 18.115 19.000 -0.001 0.000 0.826 304 A HN 0.359 nan 8.150 nan 0.000 0.447 305 L N -0.785 120.312 121.223 -0.209 0.000 1.978 305 L HA -0.242 4.098 4.340 -0.000 0.000 0.218 305 L C 2.623 179.562 176.870 0.114 0.000 1.075 305 L CA 1.457 56.308 54.840 0.019 0.000 0.767 305 L CB -0.378 41.619 42.059 -0.104 0.000 0.890 305 L HN 0.370 nan 8.230 nan 0.000 0.434 306 L N -0.562 120.658 121.223 -0.005 0.000 2.079 306 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 306 L C 2.611 179.448 176.870 -0.055 0.000 1.081 306 L CA 2.115 56.947 54.840 -0.012 0.000 0.752 306 L CB -1.983 40.055 42.059 -0.035 0.000 0.896 306 L HN 0.371 nan 8.230 nan 0.000 0.433 307 G N -1.532 107.188 108.800 -0.133 0.000 2.421 307 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 307 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 307 G C 1.390 176.212 174.900 -0.131 0.000 1.171 307 G CA 0.477 45.467 45.100 -0.183 0.000 0.775 307 G HN 0.273 nan 8.290 nan 0.000 0.543 308 Y N 0.811 121.151 120.300 0.067 0.000 2.181 308 Y HA -0.030 4.520 4.550 0.000 0.000 0.288 308 Y C 2.709 178.571 175.900 -0.062 0.000 1.146 308 Y CA 1.237 59.417 58.100 0.133 0.000 1.164 308 Y CB -0.423 38.216 38.460 0.299 0.000 0.982 308 Y HN 0.177 nan 8.280 nan 0.000 0.515 309 K N 0.693 121.048 120.400 -0.076 0.000 2.063 309 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 309 K C 2.158 178.578 176.600 -0.300 0.000 1.048 309 K CA 1.839 57.833 56.287 -0.489 0.000 0.928 309 K CB -0.171 32.186 32.500 -0.239 0.000 0.713 309 K HN 0.442 nan 8.250 nan 0.000 0.442 310 E N 0.769 120.879 120.200 -0.151 0.000 2.051 310 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 310 E C 1.698 178.218 176.600 -0.133 0.000 0.991 310 E CA 1.408 57.734 56.400 -0.124 0.000 0.799 310 E CB 0.112 29.764 29.700 -0.080 0.000 0.748 310 E HN 0.241 nan 8.360 nan 0.000 0.449 311 K N 0.268 120.622 120.400 -0.076 0.000 2.152 311 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 311 K C 2.434 178.887 176.600 -0.244 0.000 1.048 311 K CA 1.203 57.471 56.287 -0.031 0.000 0.933 311 K CB -0.177 32.436 32.500 0.189 0.000 0.721 311 K HN 0.104 nan 8.250 nan 0.000 0.447 312 R N 1.291 121.468 120.500 -0.538 0.000 2.062 312 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 312 R C 1.407 177.361 176.300 -0.577 0.000 1.136 312 R CA 1.851 57.279 56.100 -1.121 0.000 0.948 312 R CB -0.105 29.484 30.300 -1.185 0.000 0.845 312 R HN 0.135 nan 8.270 nan 0.000 0.430 313 D N 0.833 121.008 120.400 -0.374 0.000 2.123 313 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 313 D C 2.023 178.220 176.300 -0.172 0.000 0.992 313 D CA 1.446 55.312 54.000 -0.223 0.000 0.833 313 D CB -0.247 40.456 40.800 -0.162 0.000 0.954 313 D HN 0.364 nan 8.370 nan 0.000 0.455 314 I N 0.665 121.136 120.570 -0.164 0.000 2.226 314 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 314 I C 2.623 178.668 176.117 -0.119 0.000 1.100 314 I CA 0.829 62.062 61.300 -0.112 0.000 1.374 314 I CB -0.235 37.715 38.000 -0.082 0.000 1.057 314 I HN -0.002 nan 8.210 nan 0.000 0.413 315 M N 0.762 120.259 119.600 -0.172 0.000 2.099 315 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 315 M C 2.268 178.458 176.300 -0.182 0.000 1.067 315 M CA 1.865 57.067 55.300 -0.163 0.000 1.124 315 M CB 0.022 32.524 32.600 -0.162 0.000 1.353 315 M HN 0.148 nan 8.290 nan 0.000 0.410 316 L N -0.007 121.108 121.223 -0.180 0.000 2.093 316 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 316 L C 2.641 179.493 176.870 -0.029 0.000 1.085 316 L CA 1.225 56.015 54.840 -0.084 0.000 0.755 316 L CB -0.773 41.281 42.059 -0.009 0.000 0.904 316 L HN 0.380 nan 8.230 nan 0.000 0.435 317 K N 0.455 120.826 120.400 -0.049 0.000 2.032 317 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 317 K C 2.122 178.716 176.600 -0.012 0.000 1.048 317 K CA 1.585 57.862 56.287 -0.018 0.000 0.927 317 K CB -0.081 32.398 32.500 -0.034 0.000 0.712 317 K HN 0.276 nan 8.250 nan 0.000 0.441 318 A N 1.191 123.986 122.820 -0.042 0.000 1.930 318 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 318 A C 2.124 179.685 177.584 -0.038 0.000 1.175 318 A CA 1.099 53.120 52.037 -0.027 0.000 0.627 318 A CB -0.482 18.489 19.000 -0.048 0.000 0.815 318 A HN 0.317 nan 8.150 nan 0.000 0.443 319 L N -0.790 120.349 121.223 -0.140 0.000 2.201 319 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 319 L C 2.499 179.369 176.870 0.001 0.000 1.105 319 L CA 1.321 56.007 54.840 -0.257 0.000 0.775 319 L CB -0.341 41.226 42.059 -0.820 0.000 0.913 319 L HN 0.499 nan 8.230 nan 0.000 0.440 320 E N 0.047 120.319 120.200 0.120 0.000 2.112 320 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 320 E C 1.600 178.282 176.600 0.136 0.000 0.979 320 E CA 1.281 57.815 56.400 0.224 0.000 0.814 320 E CB -0.025 29.793 29.700 0.197 0.000 0.762 320 E HN 0.644 nan 8.360 nan 0.000 0.460 321 N N -0.613 118.140 118.700 0.088 0.000 2.424 321 N HA -0.107 4.633 4.740 -0.000 0.000 0.178 321 N C 1.474 177.017 175.510 0.055 0.000 1.060 321 N CA 0.860 53.942 53.050 0.053 0.000 0.901 321 N CB 0.082 38.579 38.487 0.016 0.000 0.979 321 N HN 0.048 nan 8.380 nan 0.000 0.451 322 H N -0.918 118.171 119.070 0.032 0.000 2.755 322 H HA 0.402 4.958 4.556 -0.000 0.000 0.273 322 H C -0.516 174.845 175.328 0.056 0.000 1.055 322 H CA -0.152 55.918 56.048 0.036 0.000 1.191 322 H CB 0.658 30.428 29.762 0.013 0.000 1.536 322 H HN 0.097 nan 8.280 nan 0.000 0.529 323 L N 2.191 123.537 121.223 0.206 0.000 2.685 323 L HA 0.252 4.592 4.340 -0.000 0.000 0.297 323 L C -1.963 175.037 176.870 0.216 0.000 1.367 323 L CA -0.867 54.078 54.840 0.175 0.000 0.703 323 L CB 1.410 43.524 42.059 0.091 0.000 1.039 323 L HN -0.092 nan 8.230 nan 0.000 0.529 324 P HA -0.059 nan 4.420 nan 0.000 0.226 324 P C 0.382 177.757 177.300 0.125 0.000 1.153 324 P CA 0.980 64.178 63.100 0.162 0.000 0.777 324 P CB 0.371 32.136 31.700 0.109 0.000 0.794 325 N N -0.187 118.591 118.700 0.131 0.000 2.336 325 N HA 0.139 4.879 4.740 -0.000 0.000 0.189 325 N C 0.683 176.241 175.510 0.080 0.000 1.113 325 N CA 0.088 53.199 53.050 0.101 0.000 0.858 325 N CB 0.342 38.908 38.487 0.131 0.000 0.970 325 N HN 0.148 nan 8.380 nan 0.000 0.471 326 A N 0.619 123.488 122.820 0.081 0.000 2.303 326 A HA 0.406 4.726 4.320 -0.000 0.000 0.317 326 A C 0.142 177.703 177.584 -0.039 0.000 1.149 326 A CA -0.489 51.531 52.037 -0.029 0.000 0.822 326 A CB 1.398 20.273 19.000 -0.210 0.000 1.131 326 A HN -0.033 nan 8.150 nan 0.000 0.493 327 E N 0.825 120.940 120.200 -0.141 0.000 2.216 327 E HA 0.585 4.935 4.350 -0.000 0.000 0.279 327 E C -1.358 175.236 176.600 -0.009 0.000 0.997 327 E CA 0.053 56.333 56.400 -0.201 0.000 0.817 327 E CB 1.462 31.040 29.700 -0.205 0.000 1.096 327 E HN 0.522 nan 8.360 nan 0.000 0.393 328 F N -1.909 118.074 119.950 0.055 0.000 2.686 328 F HA 0.430 4.957 4.527 -0.000 0.000 0.311 328 F C -0.015 175.875 175.800 0.150 0.000 1.128 328 F CA -1.309 56.783 58.000 0.155 0.000 0.946 328 F CB 0.559 39.651 39.000 0.154 0.000 1.336 328 F HN 0.176 nan 8.300 nan 0.000 0.457 329 T N -0.475 114.309 114.554 0.384 0.000 2.882 329 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 329 T C -0.617 174.247 174.700 0.274 0.000 1.014 329 T CA -0.874 61.372 62.100 0.244 0.000 1.049 329 T CB 1.003 70.002 68.868 0.218 0.000 1.001 329 T HN 0.606 nan 8.240 nan 0.000 0.525 330 K N 2.849 123.345 120.400 0.159 0.000 2.540 330 K HA 0.343 4.663 4.320 -0.000 0.000 0.218 330 K C -2.606 174.071 176.600 0.128 0.000 1.017 330 K CA -1.870 54.503 56.287 0.143 0.000 1.029 330 K CB 1.039 33.587 32.500 0.079 0.000 1.348 330 K HN 0.595 nan 8.250 nan 0.000 0.508 331 P HA 0.188 nan 4.420 nan 0.000 0.271 331 P C 0.655 178.085 177.300 0.216 0.000 1.216 331 P CA -0.346 62.867 63.100 0.188 0.000 0.776 331 P CB 0.849 32.707 31.700 0.263 0.000 0.881 332 I N -1.074 119.613 120.570 0.196 0.000 3.928 332 I HA 0.606 4.776 4.170 -0.000 0.000 0.335 332 I C 0.217 176.478 176.117 0.240 0.000 1.325 332 I CA -0.405 61.035 61.300 0.232 0.000 1.107 332 I CB 0.239 38.319 38.000 0.133 0.000 1.014 332 I HN 0.270 nan 8.210 nan 0.000 0.400 333 A N 0.207 123.145 122.820 0.197 0.000 2.597 333 A HA 0.752 5.072 4.320 -0.000 0.000 0.292 333 A C -0.060 177.539 177.584 0.025 0.000 1.057 333 A CA -0.086 51.903 52.037 -0.080 0.000 0.674 333 A CB 0.373 19.316 19.000 -0.095 0.000 1.278 333 A HN 1.036 nan 8.150 nan 0.000 0.416 334 G N -0.367 108.375 108.800 -0.097 0.000 2.482 334 G HA2 0.276 4.236 3.960 -0.000 0.000 0.214 334 G HA3 0.276 4.236 3.960 -0.000 0.000 0.214 334 G C 0.259 174.980 174.900 -0.298 0.000 1.271 334 G CA 0.669 45.614 45.100 -0.258 0.000 0.944 334 G HN 2.368 nan 8.290 nan 0.000 0.568 335 M N -2.079 117.023 119.600 -0.832 0.000 2.783 335 M HA 0.619 5.099 4.480 -0.000 0.000 0.443 335 M C -0.604 174.623 176.300 -1.789 0.000 1.265 335 M CA -0.201 54.191 55.300 -1.514 0.000 0.844 335 M CB 0.484 32.314 32.600 -1.285 0.000 1.596 335 M HN 0.326 nan 8.290 nan 0.000 0.546 336 F N 0.408 120.017 119.950 -0.568 0.000 2.577 336 F HA 0.803 5.330 4.527 -0.000 0.000 0.318 336 F C -0.418 175.424 175.800 0.070 0.000 1.065 336 F CA -1.301 56.537 58.000 -0.271 0.000 0.929 336 F CB 2.358 41.188 39.000 -0.285 0.000 1.237 336 F HN -0.256 nan 8.300 nan 0.000 0.468 337 V N 2.933 123.042 119.914 0.326 0.000 2.577 337 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 337 V C -0.754 175.426 176.094 0.144 0.000 1.042 337 V CA -0.668 61.796 62.300 0.273 0.000 0.872 337 V CB 1.943 33.930 31.823 0.273 0.000 0.998 337 V HN 0.683 nan 8.190 nan 0.000 0.423 338 M N 5.981 125.634 119.600 0.089 0.000 2.080 338 M HA 0.527 5.006 4.480 -0.000 0.000 0.350 338 M C -1.212 175.021 176.300 -0.111 0.000 1.173 338 M CA -0.296 54.938 55.300 -0.110 0.000 1.052 338 M CB 0.593 33.083 32.600 -0.184 0.000 1.577 338 M HN 0.531 nan 8.290 nan 0.000 0.455 339 F N 5.232 124.980 119.950 -0.337 0.000 2.425 339 F HA 0.730 5.257 4.527 -0.000 0.000 0.331 339 F C -1.711 173.805 175.800 -0.474 0.000 1.085 339 F CA -0.588 57.286 58.000 -0.210 0.000 1.028 339 F CB 0.857 39.765 39.000 -0.153 0.000 1.177 339 F HN 0.498 nan 8.300 nan 0.000 0.487 340 F N 5.791 125.363 119.950 -0.630 0.000 2.507 340 F HA 0.492 5.019 4.527 -0.000 0.000 0.325 340 F C -0.809 174.651 175.800 -0.566 0.000 1.116 340 F CA -0.901 56.841 58.000 -0.430 0.000 0.930 340 F CB 1.333 40.164 39.000 -0.281 0.000 1.146 340 F HN 0.175 nan 8.300 nan 0.000 0.447 341 L N 3.833 124.978 121.223 -0.130 0.000 2.469 341 L HA 0.524 4.864 4.340 -0.000 0.000 0.253 341 L C -2.111 174.593 176.870 -0.276 0.000 1.143 341 L CA -2.617 52.097 54.840 -0.211 0.000 0.804 341 L CB -0.106 41.773 42.059 -0.300 0.000 1.214 341 L HN 0.319 nan 8.230 nan 0.000 0.476 342 P HA 0.038 nan 4.420 nan 0.000 0.267 342 P C -0.969 176.189 177.300 -0.237 0.000 1.200 342 P CA -0.358 62.529 63.100 -0.355 0.000 0.772 342 P CB 0.189 31.605 31.700 -0.474 0.000 0.855 343 E N 2.360 122.469 120.200 -0.151 0.000 2.558 343 E HA 0.098 4.448 4.350 -0.000 0.000 0.255 343 E C 1.250 177.800 176.600 -0.083 0.000 0.968 343 E CA 0.753 57.089 56.400 -0.106 0.000 0.939 343 E CB -0.672 28.971 29.700 -0.095 0.000 0.921 343 E HN 0.811 nan 8.360 nan 0.000 0.477 344 G N 1.901 110.665 108.800 -0.059 0.000 2.313 344 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 344 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 344 G C 0.466 175.367 174.900 0.001 0.000 1.023 344 G CA 0.023 45.108 45.100 -0.025 0.000 0.626 344 G HN 0.977 nan 8.290 nan 0.000 0.503 345 A N 0.363 123.165 122.820 -0.029 0.000 2.483 345 A HA 0.491 4.811 4.320 -0.000 0.000 0.238 345 A C 0.066 177.693 177.584 0.072 0.000 1.070 345 A CA 1.106 53.170 52.037 0.045 0.000 0.770 345 A CB 0.208 19.135 19.000 -0.121 0.000 1.008 345 A HN 0.605 nan 8.150 nan 0.000 0.497 346 D N 1.115 121.605 120.400 0.149 0.000 2.359 346 D HA 0.460 5.100 4.640 -0.000 0.000 0.230 346 D C 1.315 177.732 176.300 0.194 0.000 1.118 346 D CA 0.639 54.721 54.000 0.137 0.000 0.844 346 D CB 0.848 41.726 40.800 0.130 0.000 1.059 346 D HN 0.453 nan 8.370 nan 0.000 0.493 347 G N 3.355 112.243 108.800 0.147 0.000 2.408 347 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 347 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 347 G C 1.502 176.540 174.900 0.230 0.000 1.150 347 G CA 0.355 45.568 45.100 0.188 0.000 0.776 347 G HN 0.608 nan 8.290 nan 0.000 0.542 348 I N 0.805 121.475 120.570 0.167 0.000 2.179 348 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 348 I C 3.037 179.242 176.117 0.147 0.000 1.088 348 I CA 1.395 62.781 61.300 0.143 0.000 1.357 348 I CB -0.204 37.858 38.000 0.103 0.000 1.051 348 I HN 0.297 nan 8.210 nan 0.000 0.409 349 S N 0.645 116.438 115.700 0.155 0.000 2.368 349 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 349 S C 2.105 176.802 174.600 0.162 0.000 1.030 349 S CA 1.283 59.564 58.200 0.135 0.000 0.999 349 S CB -0.487 62.794 63.200 0.135 0.000 0.844 349 S HN 0.425 nan 8.310 nan 0.000 0.459 350 F N 2.222 122.236 119.950 0.106 0.000 2.134 350 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 350 F C 2.332 178.187 175.800 0.092 0.000 1.097 350 F CA 1.184 59.259 58.000 0.126 0.000 1.264 350 F CB -0.763 38.361 39.000 0.206 0.000 1.001 350 F HN 0.299 nan 8.300 nan 0.000 0.479 351 A N 0.527 123.498 122.820 0.252 0.000 1.877 351 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 351 A C 2.088 179.681 177.584 0.015 0.000 1.186 351 A CA 1.959 54.080 52.037 0.140 0.000 0.620 351 A CB -0.928 18.167 19.000 0.160 0.000 0.822 351 A HN 0.505 nan 8.150 nan 0.000 0.443 352 N N -0.035 118.675 118.700 0.016 0.000 2.142 352 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 352 N C 1.656 177.127 175.510 -0.065 0.000 1.023 352 N CA 1.461 54.503 53.050 -0.012 0.000 0.852 352 N CB -0.418 38.072 38.487 0.006 0.000 0.998 352 N HN 0.646 nan 8.380 nan 0.000 0.424 353 E N 1.012 121.142 120.200 -0.117 0.000 2.072 353 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 353 E C 2.095 178.561 176.600 -0.223 0.000 0.985 353 E CA 0.310 56.607 56.400 -0.172 0.000 0.801 353 E CB -0.122 29.444 29.700 -0.224 0.000 0.750 353 E HN 0.258 nan 8.360 nan 0.000 0.452 354 L N 0.760 121.788 121.223 -0.325 0.000 2.012 354 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 354 L C 2.619 179.407 176.870 -0.138 0.000 1.073 354 L CA 1.244 55.915 54.840 -0.281 0.000 0.748 354 L CB -0.174 41.718 42.059 -0.277 0.000 0.891 354 L HN 0.282 nan 8.230 nan 0.000 0.431 355 M N -0.611 118.933 119.600 -0.094 0.000 2.117 355 M HA -0.266 4.214 4.480 -0.000 0.000 0.262 355 M C 1.984 178.253 176.300 -0.052 0.000 1.065 355 M CA 1.840 57.109 55.300 -0.052 0.000 1.114 355 M CB -0.087 32.497 32.600 -0.026 0.000 1.361 355 M HN 0.237 nan 8.290 nan 0.000 0.408 356 E N -0.333 119.830 120.200 -0.061 0.000 2.106 356 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 356 E C 1.844 178.409 176.600 -0.057 0.000 0.984 356 E CA 1.094 57.463 56.400 -0.052 0.000 0.806 356 E CB 0.131 29.800 29.700 -0.051 0.000 0.750 356 E HN 0.539 nan 8.360 nan 0.000 0.458 357 R N -0.413 120.039 120.500 -0.079 0.000 2.308 357 R HA 0.083 4.423 4.340 -0.000 0.000 0.202 357 R C 0.932 177.192 176.300 -0.068 0.000 0.898 357 R CA 0.376 56.432 56.100 -0.074 0.000 1.046 357 R CB 0.631 30.875 30.300 -0.093 0.000 1.026 357 R HN -0.030 nan 8.270 nan 0.000 0.512 358 E N -1.003 119.155 120.200 -0.071 0.000 2.665 358 E HA 0.134 4.484 4.350 -0.000 0.000 0.225 358 E C 0.646 177.219 176.600 -0.045 0.000 0.922 358 E CA 0.496 56.861 56.400 -0.058 0.000 1.242 358 E CB 1.537 31.195 29.700 -0.070 0.000 1.197 358 E HN 0.298 nan 8.360 nan 0.000 0.581 359 G N 1.724 110.498 108.800 -0.042 0.000 2.179 359 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 359 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 359 G C 0.251 175.137 174.900 -0.024 0.000 1.010 359 G CA 0.675 45.758 45.100 -0.029 0.000 0.736 359 G HN 0.124 nan 8.290 nan 0.000 0.513 360 V N 0.366 120.262 119.914 -0.031 0.000 2.435 360 V HA 0.601 4.721 4.120 -0.000 0.000 0.290 360 V C 0.521 176.609 176.094 -0.010 0.000 1.030 360 V CA -0.854 61.433 62.300 -0.021 0.000 0.881 360 V CB 1.969 33.773 31.823 -0.031 0.000 0.983 360 V HN 0.286 nan 8.190 nan 0.000 0.445 361 V N 5.982 125.900 119.914 0.007 0.000 2.394 361 V HA 0.670 4.790 4.120 -0.000 0.000 0.282 361 V C 0.006 176.124 176.094 0.040 0.000 1.031 361 V CA -0.433 61.881 62.300 0.023 0.000 0.881 361 V CB 1.422 33.263 31.823 0.029 0.000 0.982 361 V HN 0.762 nan 8.190 nan 0.000 0.451 362 V N 2.815 122.763 119.914 0.057 0.000 3.141 362 V HA 0.789 4.909 4.120 -0.000 0.000 0.312 362 V C -0.563 175.586 176.094 0.092 0.000 1.157 362 V CA -0.918 61.426 62.300 0.072 0.000 1.041 362 V CB 2.232 34.106 31.823 0.083 0.000 1.071 362 V HN 0.432 nan 8.190 nan 0.000 0.441 363 V N 3.123 123.091 119.914 0.090 0.000 2.370 363 V HA 0.381 4.501 4.120 -0.000 0.000 0.279 363 V C -1.097 175.077 176.094 0.133 0.000 1.029 363 V CA -1.293 61.081 62.300 0.122 0.000 0.870 363 V CB 1.222 33.124 31.823 0.133 0.000 0.984 363 V HN 0.905 nan 8.190 nan 0.000 0.451 364 P HA -0.218 nan 4.420 nan 0.000 0.214 364 P C 1.147 178.557 177.300 0.184 0.000 1.172 364 P CA 2.707 65.914 63.100 0.178 0.000 0.925 364 P CB 0.305 32.107 31.700 0.171 0.000 0.793 365 G N -0.910 108.088 108.800 0.331 0.000 2.397 365 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.211 365 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.211 365 G C 1.226 176.478 174.900 0.587 0.000 1.077 365 G CA 0.708 46.004 45.100 0.327 0.000 0.649 365 G HN 0.495 nan 8.290 nan 0.000 0.511 366 K N 2.212 122.823 120.400 0.352 0.000 2.089 366 K HA -0.014 4.306 4.320 -0.000 0.000 0.210 366 K C -0.098 176.717 176.600 0.359 0.000 1.048 366 K CA 2.407 58.854 56.287 0.266 0.000 0.926 366 K CB -1.280 31.285 32.500 0.108 0.000 0.714 366 K HN 0.440 nan 8.250 nan 0.000 0.448 367 P HA -0.093 nan 4.420 nan 0.000 0.223 367 P C 0.397 177.695 177.300 -0.004 0.000 1.144 367 P CA 1.036 64.174 63.100 0.064 0.000 0.783 367 P CB -0.071 31.578 31.700 -0.085 0.000 0.771 368 F N -3.542 116.479 119.950 0.119 0.000 2.780 368 F HA 0.093 4.620 4.527 -0.000 0.000 0.299 368 F C 1.029 176.786 175.800 -0.071 0.000 1.146 368 F CA -0.014 57.984 58.000 -0.002 0.000 1.428 368 F CB -0.927 38.022 39.000 -0.086 0.000 1.115 368 F HN -0.095 nan 8.300 nan 0.000 0.583 369 Y N -0.061 120.345 120.300 0.176 0.000 2.307 369 Y HA 0.204 4.754 4.550 -0.000 0.000 0.324 369 Y C 1.845 177.786 175.900 0.068 0.000 1.238 369 Y CA -0.296 57.874 58.100 0.118 0.000 1.280 369 Y CB 0.925 39.449 38.460 0.106 0.000 1.248 369 Y HN -0.103 nan 8.280 nan 0.000 0.508 370 T N -3.280 111.385 114.554 0.186 0.000 3.107 370 T HA 0.111 4.461 4.350 -0.000 0.000 0.249 370 T C -0.175 174.588 174.700 0.106 0.000 1.096 370 T CA 0.429 62.595 62.100 0.111 0.000 1.012 370 T CB -0.353 68.560 68.868 0.075 0.000 0.977 370 T HN 0.702 nan 8.240 nan 0.000 0.527 371 D N -0.092 120.394 120.400 0.144 0.000 3.225 371 D HA 0.302 4.942 4.640 -0.000 0.000 0.294 371 D C 0.518 176.867 176.300 0.083 0.000 1.306 371 D CA -0.631 53.425 54.000 0.094 0.000 1.019 371 D CB 0.081 40.928 40.800 0.079 0.000 1.344 371 D HN -0.213 nan 8.370 nan 0.000 0.615 372 E N -0.420 119.807 120.200 0.045 0.000 2.481 372 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 372 E C 0.472 177.054 176.600 -0.029 0.000 1.047 372 E CA 0.158 56.566 56.400 0.014 0.000 0.867 372 E CB -0.412 29.292 29.700 0.007 0.000 0.858 372 E HN 0.471 nan 8.360 nan 0.000 0.513 373 S N -1.511 114.170 115.700 -0.033 0.000 2.641 373 S HA 0.469 4.939 4.470 -0.000 0.000 0.261 373 S C 1.316 175.619 174.600 -0.495 0.000 1.257 373 S CA -0.063 58.050 58.200 -0.145 0.000 0.983 373 S CB 1.209 64.382 63.200 -0.046 0.000 0.990 373 S HN 0.235 nan 8.310 nan 0.000 0.572 374 G N 0.171 108.537 108.800 -0.724 0.000 2.136 374 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 374 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 374 G C 0.550 175.159 174.900 -0.485 0.000 0.989 374 G CA 0.624 44.971 45.100 -1.255 0.000 0.682 374 G HN 0.872 nan 8.290 nan 0.000 0.522 375 K N 0.938 121.192 120.400 -0.243 0.000 2.097 375 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 375 K C 2.184 178.764 176.600 -0.033 0.000 1.049 375 K CA 1.696 57.928 56.287 -0.092 0.000 0.933 375 K CB -0.169 32.299 32.500 -0.054 0.000 0.717 375 K HN 0.527 nan 8.250 nan 0.000 0.442 376 N N 0.101 118.784 118.700 -0.028 0.000 2.322 376 N HA 0.033 4.773 4.740 -0.000 0.000 0.194 376 N C -0.428 175.106 175.510 0.039 0.000 1.126 376 N CA 0.126 53.182 53.050 0.010 0.000 0.845 376 N CB 0.182 38.666 38.487 -0.005 0.000 0.976 376 N HN 0.104 nan 8.380 nan 0.000 0.475 377 A N 0.570 123.396 122.820 0.011 0.000 2.354 377 A HA 0.608 4.928 4.320 -0.000 0.000 0.269 377 A C -0.525 177.009 177.584 -0.083 0.000 1.109 377 A CA -0.313 51.647 52.037 -0.127 0.000 0.800 377 A CB 0.216 19.220 19.000 0.007 0.000 1.045 377 A HN 0.224 nan 8.150 nan 0.000 0.489 378 I N 1.075 121.548 120.570 -0.162 0.000 2.534 378 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 378 I C 0.170 176.228 176.117 -0.098 0.000 1.077 378 I CA -0.085 61.200 61.300 -0.025 0.000 1.051 378 I CB 2.063 40.127 38.000 0.107 0.000 1.234 378 I HN 0.765 nan 8.210 nan 0.000 0.425 379 R N 6.503 126.933 120.500 -0.117 0.000 2.312 379 R HA 0.767 5.107 4.340 -0.000 0.000 0.311 379 R C -1.587 174.692 176.300 -0.035 0.000 1.004 379 R CA -0.525 55.468 56.100 -0.178 0.000 0.902 379 R CB 0.852 30.888 30.300 -0.440 0.000 1.073 379 R HN 0.612 nan 8.270 nan 0.000 0.457 380 L N 3.755 125.006 121.223 0.047 0.000 2.365 380 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 380 L C -0.262 176.734 176.870 0.211 0.000 1.000 380 L CA -0.921 53.980 54.840 0.103 0.000 0.819 380 L CB 1.905 43.998 42.059 0.056 0.000 1.284 380 L HN 0.622 nan 8.230 nan 0.000 0.418 381 N N 2.419 121.216 118.700 0.161 0.000 2.400 381 N HA 0.294 5.034 4.740 -0.000 0.000 0.288 381 N C -0.345 175.145 175.510 -0.032 0.000 1.024 381 N CA -0.443 52.601 53.050 -0.010 0.000 0.894 381 N CB 1.780 40.288 38.487 0.035 0.000 1.173 381 N HN 0.604 nan 8.380 nan 0.000 0.487 382 F N 1.538 121.442 119.950 -0.076 0.000 2.706 382 F HA 0.302 4.829 4.527 -0.000 0.000 0.313 382 F C 1.706 177.513 175.800 0.010 0.000 1.096 382 F CA -0.448 57.531 58.000 -0.035 0.000 1.219 382 F CB -0.135 38.842 39.000 -0.040 0.000 1.051 382 F HN 0.359 nan 8.300 nan 0.000 0.568 383 S N 0.840 116.402 115.700 -0.229 0.000 2.362 383 S HA -0.081 4.389 4.470 -0.000 0.000 0.221 383 S C 2.160 176.879 174.600 0.199 0.000 1.032 383 S CA 0.646 58.850 58.200 0.006 0.000 0.973 383 S CB -0.546 62.391 63.200 -0.438 0.000 0.849 383 S HN 0.482 nan 8.310 nan 0.000 0.465 384 R N 2.480 123.017 120.500 0.062 0.000 2.062 384 R HA 0.108 4.448 4.340 -0.000 0.000 0.229 384 R C -1.647 174.706 176.300 0.087 0.000 1.128 384 R CA 0.300 56.454 56.100 0.091 0.000 0.960 384 R CB -1.400 28.930 30.300 0.050 0.000 0.855 384 R HN 0.376 nan 8.270 nan 0.000 0.432 385 P HA -0.002 nan 4.420 nan 0.000 0.268 385 P C -0.456 176.882 177.300 0.062 0.000 1.205 385 P CA 0.317 63.453 63.100 0.061 0.000 0.771 385 P CB 0.999 32.733 31.700 0.056 0.000 0.858 386 S N 2.230 117.953 115.700 0.039 0.000 2.576 386 S HA 0.018 4.488 4.470 -0.000 0.000 0.272 386 S C 1.332 175.946 174.600 0.023 0.000 1.352 386 S CA -0.241 57.975 58.200 0.026 0.000 1.021 386 S CB 0.393 63.602 63.200 0.014 0.000 0.887 386 S HN 0.551 nan 8.310 nan 0.000 0.542 387 K N 0.340 120.746 120.400 0.010 0.000 2.442 387 K HA -0.011 4.309 4.320 -0.000 0.000 0.198 387 K C 1.480 178.078 176.600 -0.003 0.000 1.042 387 K CA 0.994 57.282 56.287 0.001 0.000 0.958 387 K CB -0.068 32.424 32.500 -0.013 0.000 0.766 387 K HN 0.641 nan 8.250 nan 0.000 0.474 388 E N 1.671 121.870 120.200 -0.001 0.000 2.122 388 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 388 E C 1.540 178.139 176.600 -0.001 0.000 0.977 388 E CA 0.670 57.068 56.400 -0.003 0.000 0.820 388 E CB 0.255 29.954 29.700 -0.002 0.000 0.770 388 E HN 0.455 nan 8.360 nan 0.000 0.462 389 E N 0.479 120.681 120.200 0.003 0.000 2.152 389 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 389 E C 2.213 178.813 176.600 -0.001 0.000 0.983 389 E CA 0.473 56.875 56.400 0.003 0.000 0.818 389 E CB 0.033 29.739 29.700 0.010 0.000 0.758 389 E HN 0.255 nan 8.360 nan 0.000 0.467 390 I N 1.884 122.456 120.570 0.003 0.000 2.091 390 I HA -0.239 3.931 4.170 -0.000 0.000 0.239 390 I C -0.540 175.561 176.117 -0.026 0.000 1.061 390 I CA 1.272 62.569 61.300 -0.004 0.000 1.317 390 I CB -1.538 36.465 38.000 0.004 0.000 1.031 390 I HN 0.126 nan 8.210 nan 0.000 0.401 391 P HA -0.158 nan 4.420 nan 0.000 0.216 391 P C 1.934 179.218 177.300 -0.025 0.000 1.153 391 P CA 1.783 64.869 63.100 -0.024 0.000 0.848 391 P CB -0.122 31.572 31.700 -0.010 0.000 0.787 392 I N -0.110 120.449 120.570 -0.019 0.000 2.208 392 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 392 I C 2.726 178.820 176.117 -0.039 0.000 1.097 392 I CA 1.825 63.111 61.300 -0.022 0.000 1.363 392 I CB -1.360 36.632 38.000 -0.014 0.000 1.051 392 I HN 0.015 nan 8.210 nan 0.000 0.413 393 G N 2.083 110.860 108.800 -0.039 0.000 2.453 393 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 393 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 393 G C 1.629 176.480 174.900 -0.082 0.000 1.201 393 G CA 1.133 46.204 45.100 -0.049 0.000 0.784 393 G HN 0.547 nan 8.290 nan 0.000 0.545 394 I N -0.988 119.520 120.570 -0.103 0.000 2.614 394 I HA 0.211 4.381 4.170 -0.000 0.000 0.258 394 I C 2.253 178.267 176.117 -0.170 0.000 1.189 394 I CA 1.488 62.690 61.300 -0.163 0.000 1.462 394 I CB -0.056 37.827 38.000 -0.196 0.000 1.092 394 I HN -0.060 nan 8.210 nan 0.000 0.442 395 K N 1.681 121.997 120.400 -0.140 0.000 2.026 395 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 395 K C 2.081 178.553 176.600 -0.213 0.000 1.048 395 K CA 1.725 57.888 56.287 -0.208 0.000 0.929 395 K CB -0.197 32.245 32.500 -0.097 0.000 0.713 395 K HN 0.369 nan 8.250 nan 0.000 0.439 396 K N 0.270 120.597 120.400 -0.122 0.000 2.097 396 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 396 K C 1.886 178.446 176.600 -0.067 0.000 1.050 396 K CA 0.942 57.177 56.287 -0.088 0.000 0.938 396 K CB -0.241 32.221 32.500 -0.064 0.000 0.718 396 K HN 0.124 nan 8.250 nan 0.000 0.442 397 L N 1.231 122.409 121.223 -0.075 0.000 2.042 397 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 397 L C 2.189 179.092 176.870 0.054 0.000 1.076 397 L CA 2.065 56.896 54.840 -0.016 0.000 0.749 397 L CB -1.035 40.935 42.059 -0.148 0.000 0.893 397 L HN 0.136 nan 8.230 nan 0.000 0.432 398 A N 0.136 122.911 122.820 -0.075 0.000 1.902 398 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 398 A C 2.294 179.941 177.584 0.105 0.000 1.181 398 A CA 1.918 53.944 52.037 -0.018 0.000 0.623 398 A CB -0.418 18.447 19.000 -0.224 0.000 0.818 398 A HN 0.505 nan 8.150 nan 0.000 0.443 399 K N -0.519 119.876 120.400 -0.009 0.000 2.009 399 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 399 K C 1.999 178.657 176.600 0.096 0.000 1.049 399 K CA 1.490 57.796 56.287 0.031 0.000 0.929 399 K CB -0.412 32.073 32.500 -0.025 0.000 0.714 399 K HN 0.463 nan 8.250 nan 0.000 0.440 400 L N 0.300 121.580 121.223 0.095 0.000 2.042 400 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 400 L C 2.373 179.398 176.870 0.258 0.000 1.076 400 L CA 1.489 56.375 54.840 0.077 0.000 0.749 400 L CB -0.310 41.703 42.059 -0.076 0.000 0.893 400 L HN 0.261 nan 8.230 nan 0.000 0.432 401 Y N 0.979 121.498 120.300 0.366 0.000 2.030 401 Y HA -0.349 4.201 4.550 -0.000 0.000 0.274 401 Y C 2.637 178.710 175.900 0.288 0.000 1.153 401 Y CA 1.917 60.311 58.100 0.491 0.000 1.115 401 Y CB -0.154 38.583 38.460 0.462 0.000 0.969 401 Y HN -0.001 nan 8.280 nan 0.000 0.488 402 K N 0.763 121.410 120.400 0.413 0.000 2.113 402 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 402 K C 1.744 178.374 176.600 0.051 0.000 1.047 402 K CA 2.024 58.454 56.287 0.239 0.000 0.928 402 K CB -0.742 31.918 32.500 0.266 0.000 0.716 402 K HN 0.802 nan 8.250 nan 0.000 0.446 403 E N -0.147 120.059 120.200 0.010 0.000 2.482 403 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 403 E C 1.443 177.941 176.600 -0.171 0.000 1.047 403 E CA 0.566 56.934 56.400 -0.053 0.000 0.869 403 E CB 0.186 29.866 29.700 -0.034 0.000 0.836 403 E HN -0.017 nan 8.360 nan 0.000 0.520 404 K N -0.011 120.177 120.400 -0.353 0.000 2.287 404 K HA 0.218 4.538 4.320 -0.000 0.000 0.199 404 K C 0.179 176.244 176.600 -0.892 0.000 1.061 404 K CA 0.473 56.317 56.287 -0.737 0.000 0.976 404 K CB 0.431 32.226 32.500 -1.175 0.000 0.898 404 K HN 0.068 nan 8.250 nan 0.000 0.492 405 F N 0.000 119.844 119.950 -0.177 0.000 2.286 405 F HA 0.000 4.527 4.527 0.000 0.000 0.279 405 F CA 0.000 57.872 58.000 -0.213 0.000 1.383 405 F CB 0.000 38.722 39.000 -0.463 0.000 1.145 405 F HN 0.000 nan 8.300 nan 0.000 0.574