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 3meb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSVFSGFPAS PPDAILNLTV LYNADTNPKK VNLGVGAYRD ESGKPWILPA DATA SEQUENCE VKEAEAIISS DLSKYNKEYP PVAGFPLFLE AAQFLMFGKD SKAAQEGRIA DATA SEQUENCE SCQSLSGTGS LHIGFEFLHL WMPKAEFYMP STTWPNHYGI YDKVFNKLKV DATA SEQUENCE PYKEYTYLRK DGELEIDFSN TKKDIQSAPE KSIFLFHACA HNPSGIDFTE DATA SEQUENCE AQWKELLPIM KEKKHIAFFD SAYQGFATGS FEADAFAVRM FVDAGVEVLV DATA SEQUENCE AQSFSKNFGL YGERIGCLHV VHAGVEGSVE KNKALSAAMV SGMTLQIRKT DATA SEQUENCE WSMSAIHGAY IVQVIVHDKR LLQMFYDNVK EMSARIHRMR SLLHASLAKR DATA SEQUENCE KTPGPGSKGT WDHILTAIGM FTFTGLTPEH VDYLKEKWSI YLVKAGGRMS DATA SEQUENCE MCGLTESNCD YVAEAIHDAV TKLPFK 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N -0.394 115.314 115.700 0.012 0.000 2.541 2 S HA 0.614 5.083 4.470 -0.002 0.000 0.283 2 S C 1.144 175.705 174.600 -0.064 0.000 1.196 2 S CA 0.325 58.531 58.200 0.009 0.000 1.062 2 S CB 1.643 64.899 63.200 0.093 0.000 1.009 2 S HN 1.445 nan 8.310 nan 0.000 0.502 3 V N 4.839 124.620 119.914 -0.221 0.000 2.913 3 V HA 0.055 4.174 4.120 -0.002 0.000 0.260 3 V C 0.680 176.509 176.094 -0.441 0.000 1.098 3 V CA 1.595 63.665 62.300 -0.384 0.000 1.121 3 V CB -0.825 30.672 31.823 -0.544 0.000 0.714 3 V HN 0.878 nan 8.190 nan 0.000 0.487 4 F N 0.060 120.050 119.950 0.067 0.000 2.727 4 F HA 0.373 4.899 4.527 -0.002 0.000 0.302 4 F C 1.504 177.384 175.800 0.133 0.000 1.097 4 F CA 0.098 58.166 58.000 0.113 0.000 1.330 4 F CB -0.527 38.500 39.000 0.045 0.000 1.084 4 F HN 0.050 nan 8.300 nan 0.000 0.578 5 S N 0.401 116.212 115.700 0.185 0.000 2.544 5 S HA 0.353 4.822 4.470 -0.002 0.000 0.290 5 S C 1.344 176.028 174.600 0.141 0.000 1.276 5 S CA 0.808 59.092 58.200 0.140 0.000 1.075 5 S CB 0.059 63.303 63.200 0.074 0.000 0.849 5 S HN 0.866 nan 8.310 nan 0.000 0.494 6 G N 3.909 112.793 108.800 0.139 0.000 2.159 6 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.256 6 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.256 6 G C 0.082 175.060 174.900 0.129 0.000 0.977 6 G CA 0.039 45.203 45.100 0.107 0.000 0.652 6 G HN 0.837 nan 8.290 nan 0.000 0.531 7 F N 3.581 123.579 119.950 0.079 0.000 2.612 7 F HA 0.401 4.927 4.527 -0.002 0.000 0.389 7 F C -0.367 175.460 175.800 0.046 0.000 1.055 7 F CA -0.850 57.197 58.000 0.077 0.000 1.232 7 F CB 0.487 39.546 39.000 0.098 0.000 1.044 7 F HN 0.121 nan 8.300 nan 0.000 0.560 8 P HA 0.290 nan 4.420 nan 0.000 0.279 8 P C -1.460 175.900 177.300 0.100 0.000 1.239 8 P CA -0.559 62.506 63.100 -0.058 0.000 0.789 8 P CB 1.218 32.812 31.700 -0.177 0.000 0.933 9 A N 2.756 125.637 122.820 0.102 0.000 2.404 9 A HA 0.358 4.677 4.320 -0.002 0.000 0.273 9 A C 0.500 178.126 177.584 0.071 0.000 1.144 9 A CA -0.170 51.932 52.037 0.109 0.000 0.806 9 A CB -0.295 18.750 19.000 0.076 0.000 1.080 9 A HN 0.503 nan 8.150 nan 0.000 0.509 10 S N 3.817 119.568 115.700 0.084 0.000 2.513 10 S HA 0.471 4.940 4.470 -0.002 0.000 0.276 10 S C -2.083 172.543 174.600 0.043 0.000 1.254 10 S CA -0.712 57.520 58.200 0.053 0.000 1.053 10 S CB 0.393 63.630 63.200 0.063 0.000 0.958 10 S HN 0.694 nan 8.310 nan 0.000 0.491 11 P HA 0.280 nan 4.420 nan 0.000 0.269 11 P C -2.483 174.834 177.300 0.029 0.000 1.215 11 P CA -1.048 62.070 63.100 0.030 0.000 0.780 11 P CB -0.682 31.033 31.700 0.025 0.000 0.898 12 P HA 0.092 nan 4.420 nan 0.000 0.270 12 P C -0.543 176.771 177.300 0.023 0.000 1.223 12 P CA -0.150 62.967 63.100 0.028 0.000 0.785 12 P CB 0.205 31.925 31.700 0.033 0.000 0.923 13 D N 0.269 120.678 120.400 0.016 0.000 2.487 13 D HA 0.140 4.778 4.640 -0.002 0.000 0.243 13 D C 1.175 177.486 176.300 0.018 0.000 1.154 13 D CA 0.172 54.174 54.000 0.003 0.000 0.876 13 D CB 0.463 41.259 40.800 -0.006 0.000 1.161 13 D HN 0.330 nan 8.370 nan 0.000 0.478 14 A N 3.914 126.741 122.820 0.011 0.000 2.070 14 A HA -0.125 4.194 4.320 -0.002 0.000 0.220 14 A C 1.822 179.434 177.584 0.047 0.000 1.159 14 A CA 1.091 53.146 52.037 0.031 0.000 0.656 14 A CB -0.453 18.562 19.000 0.024 0.000 0.800 14 A HN 0.750 nan 8.150 nan 0.000 0.453 15 I N -1.576 119.016 120.570 0.038 0.000 2.681 15 I HA -0.024 4.145 4.170 -0.002 0.000 0.247 15 I C 2.176 178.338 176.117 0.076 0.000 1.091 15 I CA 0.342 61.683 61.300 0.068 0.000 1.442 15 I CB -0.423 37.626 38.000 0.082 0.000 1.219 15 I HN 0.160 nan 8.210 nan 0.000 0.451 16 L N 1.204 122.464 121.223 0.063 0.000 2.079 16 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 16 L C 2.292 179.192 176.870 0.050 0.000 1.081 16 L CA 1.621 56.498 54.840 0.060 0.000 0.752 16 L CB -0.712 41.378 42.059 0.051 0.000 0.896 16 L HN 0.367 nan 8.230 nan 0.000 0.433 17 N N 0.220 118.951 118.700 0.052 0.000 2.364 17 N HA -0.167 4.572 4.740 -0.002 0.000 0.183 17 N C 1.766 177.317 175.510 0.068 0.000 1.022 17 N CA 0.908 53.990 53.050 0.054 0.000 0.883 17 N CB -0.097 38.424 38.487 0.057 0.000 0.965 17 N HN 0.251 nan 8.380 nan 0.000 0.438 18 L N -0.662 120.614 121.223 0.088 0.000 2.042 18 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 18 L C 2.047 178.920 176.870 0.006 0.000 1.076 18 L CA 1.390 56.300 54.840 0.117 0.000 0.749 18 L CB -0.879 41.275 42.059 0.158 0.000 0.893 18 L HN 0.229 nan 8.230 nan 0.000 0.432 19 T N -0.678 113.878 114.554 0.004 0.000 2.867 19 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 19 T C 2.011 176.725 174.700 0.025 0.000 1.057 19 T CA 1.119 63.215 62.100 -0.005 0.000 1.136 19 T CB -0.122 68.741 68.868 -0.009 0.000 0.874 19 T HN 0.071 nan 8.240 nan 0.000 0.466 20 V N 1.678 121.600 119.914 0.013 0.000 2.270 20 V HA -0.107 4.012 4.120 -0.002 0.000 0.245 20 V C 2.496 178.578 176.094 -0.020 0.000 1.043 20 V CA 1.487 63.791 62.300 0.006 0.000 1.014 20 V CB -0.732 31.102 31.823 0.018 0.000 0.645 20 V HN 0.437 nan 8.190 nan 0.000 0.447 21 L N -1.158 120.057 121.223 -0.015 0.000 2.083 21 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 21 L C 2.526 179.257 176.870 -0.230 0.000 1.083 21 L CA 2.059 56.892 54.840 -0.012 0.000 0.752 21 L CB -0.751 41.414 42.059 0.177 0.000 0.899 21 L HN 0.442 nan 8.230 nan 0.000 0.433 22 Y N 1.424 121.333 120.300 -0.651 0.000 2.145 22 Y HA -0.244 4.304 4.550 -0.002 0.000 0.286 22 Y C 2.516 178.225 175.900 -0.318 0.000 1.145 22 Y CA 1.717 59.329 58.100 -0.815 0.000 1.148 22 Y CB -0.250 37.774 38.460 -0.728 0.000 0.981 22 Y HN 0.177 nan 8.280 nan 0.000 0.507 23 N N 0.586 119.167 118.700 -0.199 0.000 2.205 23 N HA -0.163 4.576 4.740 -0.002 0.000 0.186 23 N C 1.853 177.235 175.510 -0.212 0.000 1.015 23 N CA 1.424 54.355 53.050 -0.199 0.000 0.862 23 N CB -0.657 37.813 38.487 -0.028 0.000 0.986 23 N HN 0.552 nan 8.380 nan 0.000 0.429 24 A N 0.222 122.949 122.820 -0.155 0.000 2.066 24 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 24 A C 0.856 178.376 177.584 -0.107 0.000 1.157 24 A CA 0.248 52.225 52.037 -0.100 0.000 0.670 24 A CB -0.143 18.830 19.000 -0.045 0.000 0.804 24 A HN 0.100 nan 8.150 nan 0.000 0.453 25 D N 0.430 120.735 120.400 -0.158 0.000 2.390 25 D HA 0.135 4.774 4.640 -0.002 0.000 0.249 25 D C 1.207 177.432 176.300 -0.126 0.000 1.144 25 D CA 0.980 54.928 54.000 -0.087 0.000 0.880 25 D CB 1.138 41.930 40.800 -0.013 0.000 1.182 25 D HN 0.266 nan 8.370 nan 0.000 0.451 26 T N 0.446 114.959 114.554 -0.069 0.000 3.107 26 T HA 0.004 4.353 4.350 -0.002 0.000 0.249 26 T C 0.862 175.527 174.700 -0.059 0.000 1.096 26 T CA -0.646 61.412 62.100 -0.070 0.000 1.012 26 T CB -0.064 68.775 68.868 -0.048 0.000 0.977 26 T HN 0.199 nan 8.240 nan 0.000 0.527 27 N N 3.159 121.834 118.700 -0.042 0.000 2.438 27 N HA 0.138 4.877 4.740 -0.002 0.000 0.267 27 N C -1.849 173.632 175.510 -0.048 0.000 1.222 27 N CA -1.983 51.051 53.050 -0.027 0.000 0.930 27 N CB 1.573 40.071 38.487 0.017 0.000 1.083 27 N HN 0.023 nan 8.380 nan 0.000 0.476 28 P HA -0.091 nan 4.420 nan 0.000 0.221 28 P C 0.172 177.419 177.300 -0.089 0.000 1.145 28 P CA 1.414 64.474 63.100 -0.067 0.000 0.795 28 P CB 0.261 31.924 31.700 -0.061 0.000 0.775 29 K N 0.141 120.469 120.400 -0.121 0.000 2.437 29 K HA 0.052 4.371 4.320 -0.002 0.000 0.198 29 K C 0.594 177.109 176.600 -0.141 0.000 1.024 29 K CA -0.139 55.982 56.287 -0.277 0.000 1.148 29 K CB -0.096 32.079 32.500 -0.542 0.000 0.860 29 K HN 0.344 nan 8.250 nan 0.000 0.515 30 K N 0.790 121.213 120.400 0.038 0.000 2.469 30 K HA 0.102 4.421 4.320 -0.002 0.000 0.274 30 K C -0.361 176.458 176.600 0.364 0.000 0.983 30 K CA -0.071 56.359 56.287 0.238 0.000 0.974 30 K CB 0.728 33.301 32.500 0.122 0.000 0.913 30 K HN -0.273 nan 8.250 nan 0.000 0.493 31 V N 2.154 122.363 119.914 0.492 0.000 2.577 31 V HA 0.133 4.252 4.120 -0.002 0.000 0.303 31 V C -0.896 175.354 176.094 0.259 0.000 1.042 31 V CA -1.073 61.431 62.300 0.339 0.000 0.872 31 V CB 1.585 33.568 31.823 0.267 0.000 0.998 31 V HN 0.872 nan 8.190 nan 0.000 0.423 32 N N 4.661 123.251 118.700 -0.183 0.000 2.462 32 N HA 0.427 5.166 4.740 -0.002 0.000 0.242 32 N C -0.319 175.101 175.510 -0.150 0.000 1.010 32 N CA -0.272 52.519 53.050 -0.433 0.000 0.939 32 N CB 0.875 38.664 38.487 -1.163 0.000 1.127 32 N HN 0.692 nan 8.380 nan 0.000 0.509 33 L N 2.339 123.571 121.223 0.015 0.000 3.141 33 L HA 0.427 4.766 4.340 -0.002 0.000 0.267 33 L C 1.404 178.344 176.870 0.116 0.000 1.281 33 L CA -0.465 54.408 54.840 0.055 0.000 1.037 33 L CB 0.654 42.760 42.059 0.079 0.000 1.407 33 L HN 0.502 nan 8.230 nan 0.000 0.566 34 G N 0.131 108.988 108.800 0.094 0.000 2.593 34 G HA2 0.135 4.094 3.960 -0.002 0.000 0.212 34 G HA3 0.135 4.094 3.960 -0.002 0.000 0.212 34 G C 0.409 175.428 174.900 0.198 0.000 1.934 34 G CA -0.105 45.080 45.100 0.141 0.000 0.861 34 G HN -0.061 nan 8.290 nan 0.000 0.629 35 V N 2.105 122.106 119.914 0.145 0.000 2.720 35 V HA 0.317 4.436 4.120 -0.002 0.000 0.307 35 V C 1.422 177.653 176.094 0.228 0.000 1.071 35 V CA 0.444 62.858 62.300 0.191 0.000 1.199 35 V CB 0.797 32.675 31.823 0.092 0.000 0.900 35 V HN 0.518 nan 8.190 nan 0.000 0.494 36 G N 4.142 113.182 108.800 0.401 0.000 2.778 36 G HA2 0.473 4.432 3.960 -0.002 0.000 0.287 36 G HA3 0.473 4.432 3.960 -0.002 0.000 0.287 36 G C 0.108 175.096 174.900 0.147 0.000 0.747 36 G CA 0.463 45.710 45.100 0.244 0.000 1.961 36 G HN 1.176 nan 8.290 nan 0.000 0.539 37 A N 2.506 125.334 122.820 0.013 0.000 2.359 37 A HA 0.573 4.892 4.320 -0.002 0.000 0.303 37 A C -0.761 176.838 177.584 0.025 0.000 1.066 37 A CA -0.839 51.150 52.037 -0.081 0.000 0.730 37 A CB 1.072 19.806 19.000 -0.443 0.000 1.211 37 A HN 0.583 nan 8.150 nan 0.000 0.439 38 Y N 3.006 123.399 120.300 0.154 0.000 2.702 38 Y HA 0.290 4.838 4.550 -0.002 0.000 0.336 38 Y C 0.379 176.347 175.900 0.114 0.000 1.235 38 Y CA 0.960 59.161 58.100 0.168 0.000 1.492 38 Y CB 0.448 39.123 38.460 0.358 0.000 1.308 38 Y HN 0.625 nan 8.280 nan 0.000 0.589 39 R N 4.249 124.197 120.500 -0.921 0.000 2.744 39 R HA 0.216 4.555 4.340 -0.002 0.000 0.279 39 R C -0.673 175.043 176.300 -0.973 0.000 0.977 39 R CA -0.884 54.835 56.100 -0.636 0.000 0.906 39 R CB 1.361 31.459 30.300 -0.336 0.000 1.197 39 R HN 0.840 nan 8.270 nan 0.000 0.463 40 D N 0.550 120.675 120.400 -0.457 0.000 2.398 40 D HA 0.006 4.645 4.640 -0.002 0.000 0.264 40 D C 0.490 176.643 176.300 -0.246 0.000 1.263 40 D CA -0.253 53.526 54.000 -0.368 0.000 1.037 40 D CB 0.508 41.165 40.800 -0.238 0.000 1.101 40 D HN 0.337 nan 8.370 nan 0.000 0.551 41 E N -1.019 119.079 120.200 -0.170 0.000 2.267 41 E HA -0.071 4.278 4.350 -0.002 0.000 0.197 41 E C 1.506 178.063 176.600 -0.073 0.000 0.998 41 E CA 1.178 57.515 56.400 -0.105 0.000 0.830 41 E CB -0.160 29.497 29.700 -0.073 0.000 0.751 41 E HN 0.301 nan 8.360 nan 0.000 0.491 42 S N -1.217 114.447 115.700 -0.059 0.000 2.556 42 S HA 0.252 4.721 4.470 -0.002 0.000 0.216 42 S C 1.170 175.750 174.600 -0.033 0.000 0.970 42 S CA 0.427 58.609 58.200 -0.029 0.000 0.912 42 S CB 0.630 63.829 63.200 -0.001 0.000 0.790 42 S HN 0.458 nan 8.310 nan 0.000 0.504 43 G N 1.784 110.542 108.800 -0.071 0.000 2.136 43 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.242 43 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.242 43 G C -0.161 174.707 174.900 -0.053 0.000 0.989 43 G CA 0.043 45.098 45.100 -0.074 0.000 0.682 43 G HN 0.459 nan 8.290 nan 0.000 0.522 44 K N 0.232 120.611 120.400 -0.034 0.000 2.221 44 K HA 0.573 4.892 4.320 -0.002 0.000 0.243 44 K C -2.581 174.050 176.600 0.052 0.000 0.968 44 K CA -2.397 53.902 56.287 0.020 0.000 0.846 44 K CB 1.861 34.396 32.500 0.058 0.000 1.141 44 K HN -0.074 nan 8.250 nan 0.000 0.434 45 P HA -0.075 nan 4.420 nan 0.000 0.268 45 P C -1.404 176.088 177.300 0.320 0.000 1.208 45 P CA 0.037 63.236 63.100 0.165 0.000 0.777 45 P CB 0.332 32.104 31.700 0.121 0.000 0.875 46 W N 4.282 125.693 121.300 0.185 0.000 2.715 46 W HA 0.390 5.049 4.660 -0.001 0.000 0.331 46 W C -1.545 175.114 176.519 0.233 0.000 1.031 46 W CA -0.560 56.919 57.345 0.225 0.000 1.237 46 W CB 0.943 30.615 29.460 0.353 0.000 1.378 46 W HN 0.146 nan 8.180 nan 0.000 0.454 47 I N 7.185 127.634 120.570 -0.202 0.000 2.352 47 I HA 0.083 4.252 4.170 -0.002 0.000 0.290 47 I C 0.283 175.929 176.117 -0.785 0.000 1.036 47 I CA -0.852 60.278 61.300 -0.284 0.000 1.336 47 I CB 0.384 38.295 38.000 -0.148 0.000 1.407 47 I HN 0.198 nan 8.210 nan 0.000 0.497 48 L N 10.117 130.970 121.223 -0.616 0.000 2.525 48 L HA 0.051 4.390 4.340 -0.002 0.000 0.278 48 L C -1.194 175.387 176.870 -0.481 0.000 1.218 48 L CA -0.432 53.951 54.840 -0.762 0.000 0.878 48 L CB -0.315 41.589 42.059 -0.258 0.000 1.127 48 L HN 0.385 nan 8.230 nan 0.000 0.492 49 P HA -0.243 nan 4.420 nan 0.000 0.216 49 P C 1.287 178.520 177.300 -0.111 0.000 1.154 49 P CA 1.912 64.896 63.100 -0.193 0.000 0.865 49 P CB 0.182 31.831 31.700 -0.085 0.000 0.789 50 A N -0.950 121.824 122.820 -0.076 0.000 1.933 50 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 50 A C 2.305 179.868 177.584 -0.035 0.000 1.175 50 A CA 1.770 53.790 52.037 -0.029 0.000 0.628 50 A CB -1.597 17.425 19.000 0.037 0.000 0.814 50 A HN 0.066 nan 8.150 nan 0.000 0.444 51 V N -0.058 119.835 119.914 -0.035 0.000 2.407 51 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 51 V C 2.467 178.525 176.094 -0.059 0.000 1.041 51 V CA 2.141 64.425 62.300 -0.027 0.000 1.040 51 V CB -0.575 31.256 31.823 0.014 0.000 0.671 51 V HN 0.691 nan 8.190 nan 0.000 0.455 52 K N 0.020 120.370 120.400 -0.084 0.000 2.063 52 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 52 K C 2.159 178.722 176.600 -0.062 0.000 1.048 52 K CA 1.721 57.965 56.287 -0.072 0.000 0.928 52 K CB -0.081 32.366 32.500 -0.088 0.000 0.713 52 K HN 0.403 nan 8.250 nan 0.000 0.442 53 E N 0.110 120.270 120.200 -0.066 0.000 2.072 53 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 53 E C 1.994 178.543 176.600 -0.087 0.000 0.985 53 E CA 1.119 57.481 56.400 -0.064 0.000 0.801 53 E CB -0.188 29.479 29.700 -0.056 0.000 0.750 53 E HN 0.451 nan 8.360 nan 0.000 0.452 54 A N 1.774 124.534 122.820 -0.100 0.000 1.902 54 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 54 A C 2.050 179.528 177.584 -0.177 0.000 1.181 54 A CA 1.287 53.234 52.037 -0.150 0.000 0.623 54 A CB -0.324 18.587 19.000 -0.149 0.000 0.818 54 A HN 0.082 nan 8.150 nan 0.000 0.443 55 E N -0.094 120.035 120.200 -0.118 0.000 2.085 55 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 55 E C 2.350 178.900 176.600 -0.084 0.000 0.994 55 E CA 1.249 57.599 56.400 -0.083 0.000 0.801 55 E CB -0.508 29.183 29.700 -0.015 0.000 0.743 55 E HN 0.582 nan 8.360 nan 0.000 0.453 56 A N 0.985 123.759 122.820 -0.076 0.000 1.933 56 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 56 A C 2.303 179.837 177.584 -0.084 0.000 1.175 56 A CA 1.095 53.095 52.037 -0.062 0.000 0.628 56 A CB -0.557 18.413 19.000 -0.049 0.000 0.814 56 A HN 0.164 nan 8.150 nan 0.000 0.444 57 I N 0.145 120.639 120.570 -0.127 0.000 2.163 57 I HA -0.219 3.949 4.170 -0.002 0.000 0.240 57 I C 2.481 178.464 176.117 -0.223 0.000 1.081 57 I CA 1.774 62.984 61.300 -0.149 0.000 1.353 57 I CB -0.306 37.590 38.000 -0.174 0.000 1.054 57 I HN 0.568 nan 8.210 nan 0.000 0.407 58 I N -2.278 118.046 120.570 -0.410 0.000 2.617 58 I HA -0.078 4.091 4.170 -0.002 0.000 0.256 58 I C 2.152 178.146 176.117 -0.206 0.000 1.167 58 I CA 1.143 62.056 61.300 -0.646 0.000 1.469 58 I CB -0.298 37.106 38.000 -0.992 0.000 1.098 58 I HN -0.027 nan 8.210 nan 0.000 0.436 59 S N 0.688 116.328 115.700 -0.100 0.000 2.489 59 S HA 0.029 4.498 4.470 -0.002 0.000 0.228 59 S C 1.914 176.510 174.600 -0.006 0.000 0.995 59 S CA 0.987 59.181 58.200 -0.010 0.000 0.934 59 S CB -0.050 63.154 63.200 0.007 0.000 0.771 59 S HN 0.500 nan 8.310 nan 0.000 0.522 60 S N 0.809 116.497 115.700 -0.020 0.000 2.528 60 S HA 0.091 4.560 4.470 -0.002 0.000 0.219 60 S C 0.322 174.929 174.600 0.011 0.000 0.985 60 S CA 0.199 58.395 58.200 -0.006 0.000 0.914 60 S CB 0.120 63.310 63.200 -0.016 0.000 0.776 60 S HN 0.348 nan 8.310 nan 0.000 0.526 61 D N 0.750 121.175 120.400 0.041 0.000 2.468 61 D HA 0.254 4.893 4.640 -0.002 0.000 0.272 61 D C 0.508 176.846 176.300 0.063 0.000 1.221 61 D CA -0.159 53.871 54.000 0.051 0.000 0.860 61 D CB -0.004 40.841 40.800 0.075 0.000 1.190 61 D HN 0.101 nan 8.370 nan 0.000 0.509 62 L N 0.403 121.645 121.223 0.031 0.000 2.478 62 L HA 0.018 4.357 4.340 -0.002 0.000 0.223 62 L C 2.107 178.971 176.870 -0.011 0.000 1.140 62 L CA 0.263 55.123 54.840 0.032 0.000 0.842 62 L CB -0.080 42.001 42.059 0.037 0.000 0.953 62 L HN 0.133 nan 8.230 nan 0.000 0.452 63 S N 0.231 115.907 115.700 -0.040 0.000 2.345 63 S HA -0.197 4.272 4.470 -0.002 0.000 0.220 63 S C 2.024 176.544 174.600 -0.134 0.000 1.031 63 S CA 1.478 59.638 58.200 -0.067 0.000 0.996 63 S CB -0.016 63.145 63.200 -0.065 0.000 0.882 63 S HN 0.375 nan 8.310 nan 0.000 0.445 64 K N 0.050 120.316 120.400 -0.223 0.000 2.007 64 K HA -0.055 4.264 4.320 -0.002 0.000 0.206 64 K C -0.120 176.073 176.600 -0.679 0.000 1.047 64 K CA 1.020 57.034 56.287 -0.456 0.000 0.937 64 K CB -0.134 32.015 32.500 -0.585 0.000 0.718 64 K HN 0.318 nan 8.250 nan 0.000 0.438 65 Y N 2.723 122.829 120.300 -0.325 0.000 2.767 65 Y HA 0.105 4.653 4.550 -0.002 0.000 0.354 65 Y C -0.020 175.794 175.900 -0.143 0.000 1.292 65 Y CA -1.245 56.521 58.100 -0.557 0.000 1.749 65 Y CB -0.686 37.292 38.460 -0.803 0.000 1.841 65 Y HN 0.274 nan 8.280 nan 0.000 0.454 66 N N 0.060 118.792 118.700 0.053 0.000 2.366 66 N HA 0.150 4.889 4.740 -0.002 0.000 0.277 66 N C -0.010 175.643 175.510 0.239 0.000 1.275 66 N CA -0.612 52.509 53.050 0.119 0.000 0.964 66 N CB 0.681 39.196 38.487 0.047 0.000 1.167 66 N HN 0.195 nan 8.380 nan 0.000 0.568 67 K N -1.086 119.399 120.400 0.141 0.000 2.593 67 K HA 0.188 4.507 4.320 -0.002 0.000 0.208 67 K C -0.528 176.091 176.600 0.032 0.000 1.051 67 K CA -0.374 55.985 56.287 0.120 0.000 1.111 67 K CB 0.332 32.876 32.500 0.073 0.000 0.849 67 K HN 0.492 nan 8.250 nan 0.000 0.479 68 E N 0.400 120.632 120.200 0.053 0.000 2.371 68 E HA 0.052 4.401 4.350 -0.002 0.000 0.257 68 E C -0.168 176.447 176.600 0.024 0.000 1.134 68 E CA -0.222 56.162 56.400 -0.027 0.000 0.919 68 E CB 0.312 30.034 29.700 0.037 0.000 1.025 68 E HN 0.013 nan 8.360 nan 0.000 0.438 69 Y N 1.632 121.969 120.300 0.062 0.000 2.717 69 Y HA 0.006 4.555 4.550 -0.001 0.000 0.330 69 Y C -1.310 174.606 175.900 0.027 0.000 1.217 69 Y CA -0.922 57.195 58.100 0.029 0.000 1.506 69 Y CB -0.678 37.792 38.460 0.017 0.000 1.268 69 Y HN 0.235 nan 8.280 nan 0.000 0.561 70 P HA 0.195 nan 4.420 nan 0.000 0.276 70 P C -2.617 174.647 177.300 -0.060 0.000 1.261 70 P CA -1.630 61.406 63.100 -0.106 0.000 0.800 70 P CB 0.281 31.616 31.700 -0.609 0.000 1.066 71 P HA -0.066 nan 4.420 nan 0.000 0.268 71 P C 1.314 178.569 177.300 -0.075 0.000 1.208 71 P CA -0.038 63.046 63.100 -0.028 0.000 0.777 71 P CB 0.081 31.792 31.700 0.018 0.000 0.875 72 V N 0.087 119.971 119.914 -0.050 0.000 2.490 72 V HA -0.209 3.910 4.120 -0.002 0.000 0.250 72 V C 1.776 177.839 176.094 -0.052 0.000 1.061 72 V CA 2.020 64.282 62.300 -0.063 0.000 1.064 72 V CB -2.030 29.753 31.823 -0.066 0.000 0.670 72 V HN 0.538 nan 8.190 nan 0.000 0.461 73 A N -0.064 122.739 122.820 -0.029 0.000 2.218 73 A HA 0.559 4.878 4.320 -0.002 0.000 0.209 73 A C 1.397 178.993 177.584 0.019 0.000 1.168 73 A CA 1.004 53.041 52.037 0.000 0.000 0.804 73 A CB -0.728 18.284 19.000 0.019 0.000 0.834 73 A HN 1.905 nan 8.150 nan 0.000 0.482 74 G N -1.676 107.091 108.800 -0.055 0.000 2.555 74 G HA2 0.105 4.064 3.960 -0.002 0.000 0.686 74 G HA3 0.105 4.064 3.960 -0.002 0.000 0.686 74 G C -0.572 174.296 174.900 -0.052 0.000 1.275 74 G CA -0.780 44.239 45.100 -0.135 0.000 0.871 74 G HN 0.377 nan 8.290 nan 0.000 0.603 75 F N 0.816 120.839 119.950 0.122 0.000 2.572 75 F HA 0.344 4.870 4.527 -0.002 0.000 0.370 75 F C -0.467 175.442 175.800 0.182 0.000 1.103 75 F CA -0.918 57.163 58.000 0.136 0.000 1.286 75 F CB 0.334 39.419 39.000 0.143 0.000 1.105 75 F HN 0.205 nan 8.300 nan 0.000 0.583 76 P HA -0.199 nan 4.420 nan 0.000 0.216 76 P C 1.942 179.368 177.300 0.210 0.000 1.153 76 P CA 1.516 64.739 63.100 0.206 0.000 0.858 76 P CB 0.153 31.934 31.700 0.135 0.000 0.789 77 L N -2.636 118.701 121.223 0.191 0.000 2.083 77 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 77 L C 2.379 179.443 176.870 0.324 0.000 1.083 77 L CA 1.297 56.209 54.840 0.120 0.000 0.752 77 L CB -0.789 41.194 42.059 -0.126 0.000 0.899 77 L HN -0.028 nan 8.230 nan 0.000 0.433 78 F N 0.689 120.782 119.950 0.239 0.000 2.134 78 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 78 F C 2.144 178.069 175.800 0.208 0.000 1.097 78 F CA 1.476 59.602 58.000 0.211 0.000 1.264 78 F CB -0.170 38.961 39.000 0.217 0.000 1.001 78 F HN -0.128 nan 8.300 nan 0.000 0.479 79 L N 0.138 121.427 121.223 0.110 0.000 2.056 79 L HA -0.188 4.150 4.340 -0.002 0.000 0.207 79 L C 2.558 179.462 176.870 0.057 0.000 1.078 79 L CA 1.839 56.688 54.840 0.016 0.000 0.749 79 L CB -0.925 41.224 42.059 0.151 0.000 0.901 79 L HN 0.243 nan 8.230 nan 0.000 0.433 80 E N 0.559 120.837 120.200 0.130 0.000 2.085 80 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 80 E C 2.230 178.908 176.600 0.129 0.000 0.994 80 E CA 1.291 57.789 56.400 0.162 0.000 0.801 80 E CB 0.005 29.836 29.700 0.218 0.000 0.743 80 E HN 0.455 nan 8.360 nan 0.000 0.453 81 A N 1.215 124.075 122.820 0.066 0.000 1.908 81 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 81 A C 2.390 179.991 177.584 0.028 0.000 1.181 81 A CA 1.979 53.982 52.037 -0.057 0.000 0.627 81 A CB -0.801 18.117 19.000 -0.136 0.000 0.818 81 A HN 0.428 nan 8.150 nan 0.000 0.445 82 A N -0.730 122.038 122.820 -0.086 0.000 1.877 82 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 82 A C 2.133 179.842 177.584 0.208 0.000 1.186 82 A CA 1.679 53.783 52.037 0.111 0.000 0.620 82 A CB -0.660 18.316 19.000 -0.039 0.000 0.822 82 A HN 0.645 nan 8.150 nan 0.000 0.443 83 Q N -1.691 118.254 119.800 0.241 0.000 2.096 83 Q HA -0.200 4.139 4.340 -0.002 0.000 0.204 83 Q C 1.936 178.060 176.000 0.207 0.000 0.982 83 Q CA 1.737 57.698 55.803 0.263 0.000 0.850 83 Q CB -0.387 28.522 28.738 0.286 0.000 0.901 83 Q HN 0.757 nan 8.270 nan 0.000 0.422 84 F N 1.320 121.312 119.950 0.070 0.000 2.069 84 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 84 F C 1.765 177.604 175.800 0.064 0.000 1.113 84 F CA 1.422 59.449 58.000 0.045 0.000 1.214 84 F CB -0.235 38.750 39.000 -0.026 0.000 0.978 84 F HN -0.043 nan 8.300 nan 0.000 0.474 85 L N -0.658 120.561 121.223 -0.008 0.000 2.046 85 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 85 L C 2.439 179.283 176.870 -0.043 0.000 1.077 85 L CA 1.554 56.412 54.840 0.030 0.000 0.747 85 L CB -0.620 41.680 42.059 0.402 0.000 0.896 85 L HN 0.335 nan 8.230 nan 0.000 0.432 86 M N -0.758 118.715 119.600 -0.212 0.000 2.216 86 M HA -0.053 4.426 4.480 -0.002 0.000 0.264 86 M C 1.469 177.339 176.300 -0.717 0.000 1.080 86 M CA 1.894 56.838 55.300 -0.593 0.000 1.153 86 M CB -0.163 31.783 32.600 -1.090 0.000 1.356 86 M HN 0.046 nan 8.290 nan 0.000 0.432 87 F N -0.065 119.761 119.950 -0.208 0.000 2.720 87 F HA 0.576 5.102 4.527 -0.002 0.000 0.301 87 F C 1.260 176.952 175.800 -0.180 0.000 1.103 87 F CA 0.211 58.090 58.000 -0.201 0.000 1.291 87 F CB -0.371 38.516 39.000 -0.189 0.000 1.086 87 F HN 0.261 nan 8.300 nan 0.000 0.592 88 G N 1.093 109.825 108.800 -0.114 0.000 2.662 88 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.686 88 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.686 88 G C -0.859 174.031 174.900 -0.018 0.000 1.271 88 G CA -1.220 43.773 45.100 -0.177 0.000 0.816 88 G HN 0.204 nan 8.290 nan 0.000 0.608 89 K N 1.150 121.607 120.400 0.094 0.000 2.416 89 K HA 0.414 4.733 4.320 -0.002 0.000 0.283 89 K C 0.668 177.363 176.600 0.158 0.000 1.037 89 K CA 0.881 57.361 56.287 0.321 0.000 0.995 89 K CB 0.145 32.888 32.500 0.404 0.000 0.938 89 K HN 0.673 nan 8.250 nan 0.000 0.475 90 D N 2.381 122.866 120.400 0.141 0.000 2.697 90 D HA -0.183 4.456 4.640 -0.002 0.000 0.235 90 D C -0.746 175.581 176.300 0.044 0.000 1.167 90 D CA 1.314 55.361 54.000 0.077 0.000 0.656 90 D CB -1.333 39.505 40.800 0.065 0.000 1.025 90 D HN 0.661 nan 8.370 nan 0.000 0.419 91 S N -1.015 114.706 115.700 0.035 0.000 2.584 91 S HA 0.091 4.560 4.470 -0.002 0.000 0.270 91 S C 1.475 176.057 174.600 -0.030 0.000 1.346 91 S CA -0.231 57.970 58.200 0.002 0.000 1.018 91 S CB 2.526 65.725 63.200 -0.003 0.000 0.899 91 S HN 0.356 nan 8.310 nan 0.000 0.542 92 K N 1.249 121.627 120.400 -0.038 0.000 2.052 92 K HA -0.275 4.044 4.320 -0.002 0.000 0.215 92 K C 2.232 178.779 176.600 -0.088 0.000 1.053 92 K CA 1.833 58.089 56.287 -0.052 0.000 0.934 92 K CB -1.009 31.461 32.500 -0.050 0.000 0.717 92 K HN 0.804 nan 8.250 nan 0.000 0.450 93 A N 0.707 123.444 122.820 -0.138 0.000 1.877 93 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 93 A C 2.337 179.798 177.584 -0.205 0.000 1.186 93 A CA 2.068 53.976 52.037 -0.215 0.000 0.620 93 A CB -0.846 17.947 19.000 -0.346 0.000 0.822 93 A HN 0.549 nan 8.150 nan 0.000 0.443 94 A N -0.843 121.874 122.820 -0.173 0.000 1.877 94 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 94 A C 2.126 179.671 177.584 -0.065 0.000 1.186 94 A CA 1.710 53.680 52.037 -0.112 0.000 0.620 94 A CB -0.644 18.324 19.000 -0.053 0.000 0.822 94 A HN 0.639 nan 8.150 nan 0.000 0.443 95 Q N -0.543 119.228 119.800 -0.049 0.000 2.135 95 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 95 Q C 1.612 177.591 176.000 -0.034 0.000 0.981 95 Q CA 1.747 57.533 55.803 -0.028 0.000 0.856 95 Q CB -0.169 28.557 28.738 -0.019 0.000 0.902 95 Q HN 0.770 nan 8.270 nan 0.000 0.425 96 E N -0.926 119.240 120.200 -0.058 0.000 2.502 96 E HA 0.036 4.385 4.350 -0.002 0.000 0.194 96 E C 0.550 177.115 176.600 -0.058 0.000 1.062 96 E CA 0.261 56.628 56.400 -0.055 0.000 0.867 96 E CB 0.285 29.941 29.700 -0.073 0.000 0.888 96 E HN 0.491 nan 8.360 nan 0.000 0.510 97 G N 1.921 110.682 108.800 -0.066 0.000 2.198 97 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.257 97 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.257 97 G C 0.663 175.514 174.900 -0.082 0.000 1.042 97 G CA 0.358 45.435 45.100 -0.037 0.000 0.791 97 G HN 0.266 nan 8.290 nan 0.000 0.502 98 R N -0.916 119.431 120.500 -0.255 0.000 2.312 98 R HA 0.344 4.683 4.340 -0.002 0.000 0.205 98 R C 0.994 177.068 176.300 -0.377 0.000 0.904 98 R CA 0.213 55.952 56.100 -0.602 0.000 1.052 98 R CB 0.453 30.389 30.300 -0.607 0.000 1.014 98 R HN 0.522 nan 8.270 nan 0.000 0.503 99 I N 1.215 121.651 120.570 -0.223 0.000 2.321 99 I HA 0.308 4.477 4.170 -0.002 0.000 0.291 99 I C -0.239 175.863 176.117 -0.026 0.000 0.998 99 I CA -0.744 60.449 61.300 -0.178 0.000 1.227 99 I CB 1.711 39.545 38.000 -0.276 0.000 1.368 99 I HN -0.061 nan 8.210 nan 0.000 0.466 100 A N 5.051 127.881 122.820 0.017 0.000 2.267 100 A HA 0.727 5.046 4.320 -0.002 0.000 0.315 100 A C -0.355 177.247 177.584 0.031 0.000 1.297 100 A CA -0.346 51.706 52.037 0.025 0.000 0.865 100 A CB 0.704 19.706 19.000 0.005 0.000 1.165 100 A HN 0.631 nan 8.150 nan 0.000 0.513 101 S N 0.560 116.287 115.700 0.046 0.000 2.500 101 S HA 0.658 5.127 4.470 -0.002 0.000 0.301 101 S C -0.996 173.589 174.600 -0.025 0.000 1.092 101 S CA -0.531 57.677 58.200 0.014 0.000 1.030 101 S CB 1.449 64.736 63.200 0.145 0.000 1.031 101 S HN 1.085 nan 8.310 nan 0.000 0.483 102 C N 3.854 123.107 119.300 -0.079 0.000 2.705 102 C HA 0.427 4.886 4.460 -0.002 0.000 0.369 102 C C -0.292 174.720 174.990 0.038 0.000 1.069 102 C CA -0.534 58.477 59.018 -0.012 0.000 1.260 102 C CB 0.591 28.309 27.740 -0.036 0.000 1.764 102 C HN 1.033 nan 8.230 nan 0.000 0.469 103 Q N 3.580 123.462 119.800 0.136 0.000 2.333 103 Q HA 0.418 4.757 4.340 -0.002 0.000 0.299 103 Q C 0.075 176.168 176.000 0.156 0.000 1.067 103 Q CA 0.963 56.889 55.803 0.205 0.000 0.943 103 Q CB 0.650 29.440 28.738 0.086 0.000 1.233 103 Q HN 0.888 nan 8.270 nan 0.000 0.401 104 S N 2.273 118.072 115.700 0.165 0.000 2.840 104 S HA 0.486 4.955 4.470 -0.002 0.000 0.307 104 S C -1.146 173.506 174.600 0.087 0.000 1.180 104 S CA -0.849 57.502 58.200 0.252 0.000 0.846 104 S CB 0.802 64.179 63.200 0.295 0.000 1.233 104 S HN 0.644 nan 8.310 nan 0.000 0.548 105 L N 2.678 123.888 121.223 -0.021 0.000 2.422 105 L HA 0.365 4.704 4.340 -0.002 0.000 0.256 105 L C 0.710 177.512 176.870 -0.115 0.000 1.202 105 L CA 0.035 54.736 54.840 -0.231 0.000 1.119 105 L CB -0.357 41.324 42.059 -0.630 0.000 1.383 105 L HN 0.850 nan 8.230 nan 0.000 0.411 106 S N 1.829 117.493 115.700 -0.059 0.000 3.251 106 S HA -0.249 4.219 4.470 -0.002 0.000 0.633 106 S C 1.542 176.114 174.600 -0.048 0.000 2.788 106 S CA 0.906 59.075 58.200 -0.052 0.000 3.086 106 S CB -1.034 62.141 63.200 -0.042 0.000 0.327 106 S HN 0.803 nan 8.310 nan 0.000 1.718 107 G N -0.195 108.561 108.800 -0.073 0.000 2.433 107 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.216 107 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.216 107 G C 1.468 176.380 174.900 0.020 0.000 1.186 107 G CA 1.797 46.858 45.100 -0.066 0.000 0.779 107 G HN 0.901 nan 8.290 nan 0.000 0.543 108 T N 0.994 115.584 114.554 0.060 0.000 2.708 108 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 108 T C 2.485 177.248 174.700 0.105 0.000 1.037 108 T CA 1.512 63.695 62.100 0.138 0.000 1.146 108 T CB -0.604 68.370 68.868 0.176 0.000 0.865 108 T HN 0.359 nan 8.240 nan 0.000 0.435 109 G N 0.898 109.736 108.800 0.063 0.000 2.422 109 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.218 109 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.218 109 G C 1.858 176.924 174.900 0.277 0.000 1.146 109 G CA 0.998 46.183 45.100 0.142 0.000 0.769 109 G HN 0.503 nan 8.290 nan 0.000 0.547 110 S N 0.434 116.235 115.700 0.168 0.000 2.383 110 S HA 0.023 4.492 4.470 -0.002 0.000 0.227 110 S C 2.265 176.984 174.600 0.199 0.000 1.026 110 S CA 0.613 58.917 58.200 0.173 0.000 0.981 110 S CB -0.175 63.092 63.200 0.112 0.000 0.818 110 S HN 0.309 nan 8.310 nan 0.000 0.472 111 L N 0.527 121.805 121.223 0.093 0.000 2.056 111 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 111 L C 2.538 179.197 176.870 -0.351 0.000 1.078 111 L CA 1.665 56.373 54.840 -0.222 0.000 0.749 111 L CB -0.623 41.199 42.059 -0.396 0.000 0.901 111 L HN 0.370 nan 8.230 nan 0.000 0.433 112 H N 0.266 119.260 119.070 -0.127 0.000 2.293 112 H HA -0.171 4.383 4.556 -0.002 0.000 0.300 112 H C 2.133 177.549 175.328 0.147 0.000 1.082 112 H CA 1.892 57.943 56.048 0.006 0.000 1.308 112 H CB 0.099 29.937 29.762 0.127 0.000 1.375 112 H HN 0.043 nan 8.280 nan 0.000 0.495 113 I N 0.562 121.152 120.570 0.034 0.000 2.315 113 I HA -0.102 4.067 4.170 -0.002 0.000 0.248 113 I C 2.697 178.918 176.117 0.173 0.000 1.117 113 I CA 1.368 62.677 61.300 0.015 0.000 1.404 113 I CB -1.693 36.371 38.000 0.106 0.000 1.071 113 I HN 0.537 nan 8.210 nan 0.000 0.419 114 G N 0.616 109.603 108.800 0.312 0.000 2.404 114 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.215 114 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.215 114 G C 1.541 176.975 174.900 0.891 0.000 1.174 114 G CA 0.260 45.721 45.100 0.602 0.000 0.780 114 G HN 0.140 nan 8.290 nan 0.000 0.537 115 F N 1.134 121.346 119.950 0.437 0.000 2.075 115 F HA -0.004 4.522 4.527 -0.002 0.000 0.297 115 F C 2.547 178.436 175.800 0.148 0.000 1.113 115 F CA 1.072 59.270 58.000 0.329 0.000 1.218 115 F CB -1.025 38.075 39.000 0.166 0.000 0.984 115 F HN 0.312 nan 8.300 nan 0.000 0.472 116 E N -0.309 120.000 120.200 0.182 0.000 2.058 116 E HA -0.284 4.065 4.350 -0.002 0.000 0.194 116 E C 2.345 179.028 176.600 0.139 0.000 0.997 116 E CA 1.288 57.693 56.400 0.007 0.000 0.801 116 E CB -0.517 29.101 29.700 -0.137 0.000 0.746 116 E HN 0.289 nan 8.360 nan 0.000 0.450 117 F N 1.213 121.226 119.950 0.106 0.000 2.091 117 F HA -0.244 4.282 4.527 -0.002 0.000 0.299 117 F C 1.896 177.832 175.800 0.227 0.000 1.103 117 F CA 1.703 59.787 58.000 0.140 0.000 1.228 117 F CB -0.135 38.956 39.000 0.152 0.000 0.984 117 F HN 0.025 nan 8.300 nan 0.000 0.477 118 L N -1.067 120.439 121.223 0.472 0.000 2.072 118 L HA -0.184 4.154 4.340 -0.002 0.000 0.205 118 L C 2.463 179.507 176.870 0.289 0.000 1.079 118 L CA 1.378 56.482 54.840 0.439 0.000 0.752 118 L CB -0.992 41.458 42.059 0.652 0.000 0.906 118 L HN 0.191 nan 8.230 nan 0.000 0.436 119 H N 0.454 119.536 119.070 0.021 0.000 2.421 119 H HA -0.116 4.439 4.556 -0.002 0.000 0.298 119 H C 2.069 177.320 175.328 -0.128 0.000 1.087 119 H CA 1.542 57.459 56.048 -0.219 0.000 1.330 119 H CB 0.018 29.248 29.762 -0.887 0.000 1.388 119 H HN 0.163 nan 8.280 nan 0.000 0.526 120 L N -1.286 119.851 121.223 -0.144 0.000 2.072 120 L HA -0.127 4.212 4.340 -0.002 0.000 0.205 120 L C 2.541 179.367 176.870 -0.073 0.000 1.079 120 L CA 1.061 55.803 54.840 -0.164 0.000 0.752 120 L CB -0.473 41.528 42.059 -0.097 0.000 0.906 120 L HN 0.462 nan 8.230 nan 0.000 0.436 121 W N 1.791 122.944 121.300 -0.246 0.000 2.494 121 W HA 0.011 4.670 4.660 -0.002 0.000 0.286 121 W C 0.756 177.210 176.519 -0.110 0.000 1.218 121 W CA 0.499 57.711 57.345 -0.222 0.000 1.313 121 W CB 0.389 29.631 29.460 -0.364 0.000 1.105 121 W HN 0.061 nan 8.180 nan 0.000 0.561 122 M N 0.812 120.348 119.600 -0.107 0.000 2.389 122 M HA 0.332 4.811 4.480 -0.002 0.000 0.206 122 M C -2.257 174.044 176.300 0.001 0.000 0.976 122 M CA -1.559 53.662 55.300 -0.133 0.000 0.648 122 M CB 0.902 33.508 32.600 0.010 0.000 1.474 122 M HN -0.384 nan 8.290 nan 0.000 0.398 123 P HA -0.102 nan 4.420 nan 0.000 0.222 123 P C 0.488 177.843 177.300 0.092 0.000 1.147 123 P CA 1.198 64.257 63.100 -0.070 0.000 0.790 123 P CB 0.098 31.671 31.700 -0.211 0.000 0.780 124 K N -0.494 119.940 120.400 0.056 0.000 2.374 124 K HA 0.256 4.575 4.320 -0.002 0.000 0.196 124 K C 0.992 177.669 176.600 0.129 0.000 1.023 124 K CA -0.223 56.117 56.287 0.087 0.000 1.103 124 K CB 0.120 32.641 32.500 0.034 0.000 0.848 124 K HN 0.043 nan 8.250 nan 0.000 0.528 125 A N 2.299 125.221 122.820 0.170 0.000 2.450 125 A HA 0.089 4.408 4.320 -0.002 0.000 0.255 125 A C 0.226 177.945 177.584 0.226 0.000 1.096 125 A CA -0.159 51.998 52.037 0.200 0.000 0.778 125 A CB 0.256 19.399 19.000 0.239 0.000 1.031 125 A HN 0.053 nan 8.150 nan 0.000 0.494 126 E N 0.874 121.172 120.200 0.163 0.000 2.373 126 E HA 0.199 4.548 4.350 -0.002 0.000 0.267 126 E C -1.263 175.373 176.600 0.061 0.000 1.032 126 E CA 0.321 56.770 56.400 0.082 0.000 0.889 126 E CB 0.970 30.681 29.700 0.020 0.000 0.984 126 E HN 0.516 nan 8.360 nan 0.000 0.425 127 F N 3.060 122.887 119.950 -0.205 0.000 2.449 127 F HA 0.265 4.791 4.527 -0.002 0.000 0.342 127 F C -1.171 174.365 175.800 -0.439 0.000 1.127 127 F CA -0.742 57.087 58.000 -0.285 0.000 0.975 127 F CB 0.670 39.445 39.000 -0.375 0.000 1.146 127 F HN 0.283 nan 8.300 nan 0.000 0.444 128 Y N 6.442 126.274 120.300 -0.780 0.000 2.331 128 Y HA 0.463 5.012 4.550 -0.002 0.000 0.338 128 Y C -0.043 175.605 175.900 -0.421 0.000 0.992 128 Y CA -0.903 56.867 58.100 -0.550 0.000 1.121 128 Y CB 1.405 39.322 38.460 -0.905 0.000 1.184 128 Y HN 0.357 nan 8.280 nan 0.000 0.469 129 M N 5.859 125.399 119.600 -0.100 0.000 2.367 129 M HA 0.388 4.866 4.480 -0.002 0.000 0.339 129 M C -2.582 173.485 176.300 -0.388 0.000 1.177 129 M CA -2.089 53.110 55.300 -0.168 0.000 1.068 129 M CB 1.205 33.693 32.600 -0.188 0.000 1.602 129 M HN 0.317 nan 8.290 nan 0.000 0.457 130 P HA 0.095 nan 4.420 nan 0.000 0.272 130 P C 0.483 177.594 177.300 -0.315 0.000 1.223 130 P CA -0.053 62.513 63.100 -0.891 0.000 0.784 130 P CB 0.200 31.492 31.700 -0.680 0.000 0.923 131 S N 0.194 115.776 115.700 -0.196 0.000 2.442 131 S HA -0.037 4.432 4.470 -0.002 0.000 0.236 131 S C 0.664 175.308 174.600 0.073 0.000 1.007 131 S CA 0.862 59.064 58.200 0.004 0.000 0.965 131 S CB -0.897 62.332 63.200 0.047 0.000 0.773 131 S HN 0.522 nan 8.310 nan 0.000 0.504 132 T N 1.152 115.733 114.554 0.044 0.000 2.824 132 T HA 0.676 5.025 4.350 -0.002 0.000 0.282 132 T C -0.597 174.158 174.700 0.090 0.000 0.993 132 T CA -0.439 61.716 62.100 0.091 0.000 0.967 132 T CB 1.932 70.839 68.868 0.065 0.000 0.960 132 T HN 0.256 nan 8.240 nan 0.000 0.441 133 T N 0.925 115.531 114.554 0.086 0.000 2.739 133 T HA 0.409 4.758 4.350 -0.002 0.000 0.303 133 T C -1.848 172.882 174.700 0.050 0.000 1.389 133 T CA -0.721 61.436 62.100 0.095 0.000 1.001 133 T CB 0.711 69.686 68.868 0.179 0.000 1.436 133 T HN 0.567 nan 8.240 nan 0.000 0.500 134 W N 3.579 124.784 121.300 -0.159 0.000 2.322 134 W HA 0.326 4.985 4.660 -0.002 0.000 0.328 134 W C -2.147 174.130 176.519 -0.405 0.000 1.395 134 W CA -1.533 55.603 57.345 -0.348 0.000 1.267 134 W CB 0.480 29.564 29.460 -0.627 0.000 1.259 134 W HN 0.537 nan 8.180 nan 0.000 0.560 135 P HA -0.247 nan 4.420 nan 0.000 0.218 135 P C 1.360 178.324 177.300 -0.560 0.000 1.148 135 P CA 1.816 64.690 63.100 -0.377 0.000 0.822 135 P CB 0.252 31.833 31.700 -0.198 0.000 0.784 136 N N -1.362 116.683 118.700 -1.092 0.000 2.520 136 N HA -0.138 4.601 4.740 -0.002 0.000 0.185 136 N C 1.441 176.666 175.510 -0.475 0.000 1.068 136 N CA 0.861 53.343 53.050 -0.947 0.000 0.911 136 N CB -0.680 36.868 38.487 -1.566 0.000 0.961 136 N HN 0.313 nan 8.380 nan 0.000 0.446 137 H N -1.783 117.073 119.070 -0.356 0.000 2.387 137 H HA -0.159 4.396 4.556 -0.002 0.000 0.299 137 H C 0.992 176.249 175.328 -0.118 0.000 1.099 137 H CA 1.566 57.542 56.048 -0.119 0.000 1.315 137 H CB 0.070 29.730 29.762 -0.171 0.000 1.380 137 H HN 0.321 nan 8.280 nan 0.000 0.513 138 Y N -0.285 120.026 120.300 0.018 0.000 2.200 138 Y HA -0.104 4.445 4.550 -0.002 0.000 0.290 138 Y C 2.739 178.697 175.900 0.097 0.000 1.137 138 Y CA 0.959 59.040 58.100 -0.032 0.000 1.163 138 Y CB -0.914 37.511 38.460 -0.058 0.000 0.988 138 Y HN 0.204 nan 8.280 nan 0.000 0.518 139 G N 0.190 109.096 108.800 0.176 0.000 2.421 139 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.216 139 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.216 139 G C 1.758 176.752 174.900 0.157 0.000 1.171 139 G CA 1.223 46.397 45.100 0.124 0.000 0.775 139 G HN 0.385 nan 8.290 nan 0.000 0.543 140 I N -0.677 119.989 120.570 0.160 0.000 2.163 140 I HA -0.206 3.963 4.170 -0.002 0.000 0.243 140 I C 2.456 178.799 176.117 0.377 0.000 1.085 140 I CA 1.379 62.807 61.300 0.213 0.000 1.347 140 I CB -0.364 37.703 38.000 0.112 0.000 1.044 140 I HN 0.236 nan 8.210 nan 0.000 0.408 141 Y N 1.760 122.259 120.300 0.331 0.000 2.128 141 Y HA -0.380 4.169 4.550 -0.002 0.000 0.284 141 Y C 2.261 178.299 175.900 0.230 0.000 1.154 141 Y CA 2.309 60.537 58.100 0.213 0.000 1.149 141 Y CB -0.311 38.060 38.460 -0.148 0.000 0.976 141 Y HN 0.222 nan 8.280 nan 0.000 0.505 142 D N -0.087 120.476 120.400 0.272 0.000 2.097 142 D HA -0.226 4.413 4.640 -0.002 0.000 0.195 142 D C 2.173 178.522 176.300 0.082 0.000 0.989 142 D CA 1.755 55.859 54.000 0.174 0.000 0.827 142 D CB -0.322 40.597 40.800 0.197 0.000 0.966 142 D HN 0.370 nan 8.370 nan 0.000 0.456 143 K N -0.409 120.059 120.400 0.114 0.000 2.147 143 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 143 K C 1.814 178.463 176.600 0.081 0.000 1.049 143 K CA 0.990 57.337 56.287 0.102 0.000 0.936 143 K CB 0.081 32.653 32.500 0.120 0.000 0.722 143 K HN 0.058 nan 8.250 nan 0.000 0.446 144 V N 0.087 120.036 119.914 0.059 0.000 2.379 144 V HA -0.101 4.018 4.120 -0.002 0.000 0.243 144 V C 1.668 177.542 176.094 -0.367 0.000 1.035 144 V CA 1.434 63.676 62.300 -0.096 0.000 1.035 144 V CB -0.327 31.436 31.823 -0.100 0.000 0.673 144 V HN 0.216 nan 8.190 nan 0.000 0.457 145 F N -0.719 118.878 119.950 -0.588 0.000 2.582 145 F HA 0.334 4.860 4.527 -0.002 0.000 0.290 145 F C 1.090 176.654 175.800 -0.394 0.000 1.115 145 F CA 0.361 57.863 58.000 -0.829 0.000 1.445 145 F CB 0.075 38.273 39.000 -1.338 0.000 1.126 145 F HN 0.199 nan 8.300 nan 0.000 0.574 146 N N 1.336 119.999 118.700 -0.061 0.000 2.411 146 N HA -0.209 4.530 4.740 -0.002 0.000 0.286 146 N C 0.605 176.159 175.510 0.074 0.000 1.382 146 N CA 0.268 53.332 53.050 0.023 0.000 0.630 146 N CB -0.439 38.066 38.487 0.029 0.000 0.904 146 N HN 0.340 nan 8.380 nan 0.000 0.516 147 K N 1.684 122.172 120.400 0.146 0.000 2.189 147 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 147 K C 1.539 178.180 176.600 0.068 0.000 1.046 147 K CA 1.416 57.817 56.287 0.189 0.000 0.928 147 K CB 0.036 32.643 32.500 0.178 0.000 0.720 147 K HN 0.351 nan 8.250 nan 0.000 0.458 148 L N 0.985 122.236 121.223 0.045 0.000 2.179 148 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 148 L C 1.837 178.718 176.870 0.019 0.000 1.096 148 L CA 1.643 56.492 54.840 0.016 0.000 0.779 148 L CB -0.335 41.732 42.059 0.013 0.000 0.922 148 L HN 0.058 nan 8.230 nan 0.000 0.443 149 K N -1.162 119.261 120.400 0.038 0.000 2.166 149 K HA 0.184 4.503 4.320 -0.002 0.000 0.201 149 K C -0.028 176.609 176.600 0.061 0.000 1.052 149 K CA 0.490 56.804 56.287 0.045 0.000 0.969 149 K CB 0.587 33.121 32.500 0.057 0.000 0.761 149 K HN 0.038 nan 8.250 nan 0.000 0.459 150 V N 2.987 122.951 119.914 0.083 0.000 2.564 150 V HA 0.194 4.313 4.120 -0.002 0.000 0.259 150 V C -2.756 173.418 176.094 0.134 0.000 0.936 150 V CA -1.801 60.569 62.300 0.116 0.000 0.867 150 V CB 0.768 32.703 31.823 0.187 0.000 1.076 150 V HN -0.012 nan 8.190 nan 0.000 0.476 151 P HA 0.118 nan 4.420 nan 0.000 0.266 151 P C -0.419 176.747 177.300 -0.224 0.000 1.195 151 P CA 0.123 63.141 63.100 -0.136 0.000 0.768 151 P CB 0.216 31.779 31.700 -0.229 0.000 0.838 152 Y N 0.583 120.643 120.300 -0.400 0.000 2.330 152 Y HA 0.408 4.957 4.550 -0.002 0.000 0.341 152 Y C 0.476 176.116 175.900 -0.433 0.000 1.278 152 Y CA -0.432 57.275 58.100 -0.656 0.000 1.453 152 Y CB 0.392 38.187 38.460 -1.108 0.000 1.342 152 Y HN 0.200 nan 8.280 nan 0.000 0.590 153 K N 1.037 121.239 120.400 -0.330 0.000 2.245 153 K HA 0.479 4.798 4.320 -0.002 0.000 0.234 153 K C -1.098 175.383 176.600 -0.198 0.000 1.021 153 K CA -1.015 54.991 56.287 -0.469 0.000 0.898 153 K CB 1.553 33.389 32.500 -1.106 0.000 1.163 153 K HN 0.740 nan 8.250 nan 0.000 0.459 154 E N 0.640 120.799 120.200 -0.069 0.000 2.293 154 E HA 0.230 4.578 4.350 -0.002 0.000 0.270 154 E C -1.608 175.202 176.600 0.351 0.000 0.879 154 E CA -0.792 55.680 56.400 0.120 0.000 0.756 154 E CB 1.800 31.550 29.700 0.083 0.000 1.208 154 E HN 0.441 nan 8.360 nan 0.000 0.428 155 Y N -1.376 119.122 120.300 0.329 0.000 2.446 155 Y HA 0.520 5.069 4.550 -0.002 0.000 0.338 155 Y C 0.016 176.063 175.900 0.244 0.000 1.055 155 Y CA -1.153 57.129 58.100 0.303 0.000 1.101 155 Y CB 0.791 39.453 38.460 0.337 0.000 1.221 155 Y HN 0.170 nan 8.280 nan 0.000 0.460 156 T N 3.746 118.512 114.554 0.353 0.000 2.867 156 T HA -0.024 4.325 4.350 -0.002 0.000 0.297 156 T C -0.575 174.341 174.700 0.359 0.000 0.989 156 T CA 0.673 62.923 62.100 0.250 0.000 1.159 156 T CB 0.061 69.039 68.868 0.184 0.000 0.928 156 T HN 0.812 nan 8.240 nan 0.000 0.538 157 Y N 2.920 123.253 120.300 0.055 0.000 3.052 157 Y HA 0.468 5.017 4.550 -0.002 0.000 0.176 157 Y C 0.567 176.443 175.900 -0.039 0.000 0.916 157 Y CA -0.283 57.816 58.100 -0.002 0.000 1.720 157 Y CB -0.017 38.330 38.460 -0.188 0.000 1.299 157 Y HN 0.440 nan 8.280 nan 0.000 0.428 158 L N 3.057 124.254 121.223 -0.044 0.000 2.464 158 L HA 0.217 4.556 4.340 -0.002 0.000 0.264 158 L C 0.263 177.113 176.870 -0.033 0.000 1.199 158 L CA -0.465 54.309 54.840 -0.111 0.000 0.818 158 L CB 0.349 42.375 42.059 -0.055 0.000 1.102 158 L HN 0.292 nan 8.230 nan 0.000 0.473 159 R N 1.339 121.814 120.500 -0.041 0.000 2.640 159 R HA -0.005 4.333 4.340 -0.002 0.000 0.270 159 R C 1.019 177.325 176.300 0.010 0.000 1.024 159 R CA 0.345 56.438 56.100 -0.011 0.000 1.085 159 R CB -0.065 30.224 30.300 -0.019 0.000 0.963 159 R HN 0.711 nan 8.270 nan 0.000 0.426 160 K N 2.291 122.702 120.400 0.018 0.000 2.283 160 K HA -0.124 4.195 4.320 -0.002 0.000 0.202 160 K C 1.200 177.810 176.600 0.017 0.000 1.048 160 K CA 1.870 58.172 56.287 0.025 0.000 0.948 160 K CB -0.635 31.880 32.500 0.025 0.000 0.742 160 K HN 0.823 nan 8.250 nan 0.000 0.458 161 D N -1.869 118.534 120.400 0.005 0.000 2.378 161 D HA 0.134 4.773 4.640 -0.002 0.000 0.227 161 D C 1.274 177.571 176.300 -0.006 0.000 1.012 161 D CA 1.067 55.065 54.000 -0.003 0.000 0.905 161 D CB -0.246 40.546 40.800 -0.012 0.000 0.895 161 D HN 0.586 nan 8.370 nan 0.000 0.532 162 G N -0.288 108.516 108.800 0.007 0.000 2.358 162 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.224 162 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.224 162 G C 0.167 175.065 174.900 -0.004 0.000 1.073 162 G CA 0.052 45.161 45.100 0.014 0.000 0.635 162 G HN 0.395 nan 8.290 nan 0.000 0.509 163 E N 0.774 120.951 120.200 -0.038 0.000 2.442 163 E HA 0.194 4.543 4.350 -0.002 0.000 0.262 163 E C 0.848 177.416 176.600 -0.054 0.000 1.004 163 E CA -0.085 56.275 56.400 -0.067 0.000 0.928 163 E CB 0.453 30.111 29.700 -0.069 0.000 0.937 163 E HN 0.456 nan 8.360 nan 0.000 0.446 164 L N 3.085 124.267 121.223 -0.069 0.000 2.376 164 L HA 0.077 4.416 4.340 -0.002 0.000 0.250 164 L C 0.729 177.556 176.870 -0.072 0.000 1.335 164 L CA 0.335 55.148 54.840 -0.046 0.000 1.214 164 L CB -0.330 41.720 42.059 -0.014 0.000 1.395 164 L HN 0.456 nan 8.230 nan 0.000 0.424 165 E N 1.759 121.899 120.200 -0.101 0.000 2.352 165 E HA 0.352 4.701 4.350 -0.002 0.000 0.280 165 E C -0.976 175.514 176.600 -0.183 0.000 0.930 165 E CA -0.838 55.487 56.400 -0.125 0.000 0.765 165 E CB 2.006 31.659 29.700 -0.080 0.000 1.219 165 E HN 0.198 nan 8.360 nan 0.000 0.434 166 I N 2.953 123.373 120.570 -0.250 0.000 2.471 166 I HA 0.025 4.193 4.170 -0.002 0.000 0.286 166 I C 0.195 176.276 176.117 -0.060 0.000 1.079 166 I CA 0.108 61.233 61.300 -0.293 0.000 1.398 166 I CB 0.513 38.268 38.000 -0.408 0.000 1.403 166 I HN 0.469 nan 8.210 nan 0.000 0.530 167 D N 6.466 126.853 120.400 -0.022 0.000 2.551 167 D HA -0.041 4.598 4.640 -0.002 0.000 0.223 167 D C 0.729 177.095 176.300 0.110 0.000 1.144 167 D CA 0.003 54.027 54.000 0.041 0.000 1.025 167 D CB 0.002 40.816 40.800 0.024 0.000 1.085 167 D HN 0.391 nan 8.370 nan 0.000 0.506 168 F N 1.856 121.801 119.950 -0.009 0.000 2.407 168 F HA -0.073 4.453 4.527 -0.002 0.000 0.299 168 F C 2.282 178.087 175.800 0.007 0.000 1.097 168 F CA 0.898 58.910 58.000 0.021 0.000 1.422 168 F CB -0.018 38.984 39.000 0.003 0.000 1.067 168 F HN 0.308 nan 8.300 nan 0.000 0.539 169 S N 0.156 115.845 115.700 -0.019 0.000 2.368 169 S HA -0.228 4.241 4.470 -0.002 0.000 0.225 169 S C 1.803 176.323 174.600 -0.133 0.000 1.030 169 S CA 2.059 60.200 58.200 -0.097 0.000 0.999 169 S CB -0.591 62.601 63.200 -0.013 0.000 0.844 169 S HN 0.605 nan 8.310 nan 0.000 0.459 170 N N -0.190 118.472 118.700 -0.064 0.000 2.300 170 N HA 0.016 4.755 4.740 -0.002 0.000 0.179 170 N C 1.662 177.151 175.510 -0.036 0.000 1.016 170 N CA 1.401 54.432 53.050 -0.030 0.000 0.876 170 N CB -0.186 38.315 38.487 0.023 0.000 0.979 170 N HN 0.356 nan 8.380 nan 0.000 0.432 171 T N 0.957 115.475 114.554 -0.060 0.000 2.652 171 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 171 T C 1.635 176.186 174.700 -0.248 0.000 1.039 171 T CA 1.216 63.296 62.100 -0.035 0.000 1.153 171 T CB -0.146 68.757 68.868 0.059 0.000 0.863 171 T HN 0.225 nan 8.240 nan 0.000 0.428 172 K N 0.840 120.935 120.400 -0.508 0.000 2.057 172 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 172 K C 2.469 178.926 176.600 -0.238 0.000 1.049 172 K CA 1.173 57.182 56.287 -0.463 0.000 0.931 172 K CB -0.103 32.075 32.500 -0.536 0.000 0.714 172 K HN 0.304 nan 8.250 nan 0.000 0.440 173 K N 0.700 121.001 120.400 -0.164 0.000 2.057 173 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 173 K C 1.673 178.251 176.600 -0.036 0.000 1.049 173 K CA 1.535 57.775 56.287 -0.079 0.000 0.931 173 K CB -0.059 32.414 32.500 -0.045 0.000 0.714 173 K HN 0.126 nan 8.250 nan 0.000 0.440 174 D N 0.951 121.345 120.400 -0.011 0.000 2.117 174 D HA -0.114 4.525 4.640 -0.002 0.000 0.197 174 D C 1.904 178.196 176.300 -0.012 0.000 0.987 174 D CA 1.072 55.109 54.000 0.061 0.000 0.829 174 D CB -0.151 40.757 40.800 0.180 0.000 0.961 174 D HN 0.188 nan 8.370 nan 0.000 0.460 175 I N 0.369 120.843 120.570 -0.160 0.000 2.353 175 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 175 I C 2.419 178.473 176.117 -0.104 0.000 1.119 175 I CA 0.715 61.793 61.300 -0.371 0.000 1.417 175 I CB -0.101 37.518 38.000 -0.635 0.000 1.078 175 I HN -0.080 nan 8.210 nan 0.000 0.421 176 Q N 0.959 120.707 119.800 -0.088 0.000 2.124 176 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 176 Q C 2.096 178.108 176.000 0.019 0.000 0.977 176 Q CA 1.993 57.771 55.803 -0.041 0.000 0.850 176 Q CB -0.073 28.624 28.738 -0.069 0.000 0.901 176 Q HN 0.322 nan 8.270 nan 0.000 0.429 177 S N 0.026 115.747 115.700 0.036 0.000 2.528 177 S HA 0.350 4.819 4.470 -0.002 0.000 0.219 177 S C 0.500 175.173 174.600 0.122 0.000 0.985 177 S CA 0.110 58.349 58.200 0.065 0.000 0.914 177 S CB -0.045 63.190 63.200 0.058 0.000 0.776 177 S HN 0.552 nan 8.310 nan 0.000 0.526 178 A N 3.020 125.936 122.820 0.160 0.000 2.448 178 A HA 0.405 4.724 4.320 -0.002 0.000 0.239 178 A C -2.452 175.299 177.584 0.279 0.000 1.080 178 A CA -1.055 51.126 52.037 0.240 0.000 0.779 178 A CB -0.422 18.643 19.000 0.109 0.000 1.026 178 A HN 0.110 nan 8.150 nan 0.000 0.499 179 P HA 0.133 nan 4.420 nan 0.000 0.269 179 P C -0.299 177.183 177.300 0.302 0.000 1.209 179 P CA -0.118 63.121 63.100 0.232 0.000 0.776 179 P CB 0.325 32.142 31.700 0.196 0.000 0.876 180 E N 1.971 122.269 120.200 0.162 0.000 2.437 180 E HA -0.083 4.266 4.350 -0.002 0.000 0.263 180 E C 0.148 176.862 176.600 0.191 0.000 1.030 180 E CA 0.337 56.790 56.400 0.087 0.000 0.934 180 E CB -0.017 29.686 29.700 0.005 0.000 0.943 180 E HN 0.349 nan 8.360 nan 0.000 0.444 181 K N 0.100 120.634 120.400 0.223 0.000 3.167 181 K HA -0.142 4.177 4.320 -0.002 0.000 0.272 181 K C -0.567 176.235 176.600 0.335 0.000 1.137 181 K CA 0.083 56.531 56.287 0.269 0.000 0.800 181 K CB -1.572 31.027 32.500 0.164 0.000 1.253 181 K HN 0.297 nan 8.250 nan 0.000 0.497 182 S N 0.200 116.197 115.700 0.494 0.000 2.693 182 S HA 0.597 5.066 4.470 -0.002 0.000 0.276 182 S C 0.477 175.172 174.600 0.159 0.000 1.192 182 S CA -0.703 57.649 58.200 0.252 0.000 0.994 182 S CB 1.084 64.373 63.200 0.148 0.000 1.012 182 S HN 0.246 nan 8.310 nan 0.000 0.550 183 I N 1.629 122.163 120.570 -0.060 0.000 2.377 183 I HA 0.390 4.559 4.170 -0.002 0.000 0.293 183 I C -1.277 174.486 176.117 -0.590 0.000 0.987 183 I CA -0.213 61.012 61.300 -0.125 0.000 1.185 183 I CB 0.947 38.886 38.000 -0.102 0.000 1.341 183 I HN 0.418 nan 8.210 nan 0.000 0.455 184 F N 6.432 126.155 119.950 -0.379 0.000 2.427 184 F HA 0.384 4.910 4.527 -0.002 0.000 0.348 184 F C -0.234 175.135 175.800 -0.717 0.000 1.125 184 F CA -0.758 56.865 58.000 -0.629 0.000 0.989 184 F CB 1.621 40.104 39.000 -0.861 0.000 1.165 184 F HN 0.233 nan 8.300 nan 0.000 0.442 185 L N 5.203 126.120 121.223 -0.511 0.000 2.361 185 L HA 0.453 4.792 4.340 -0.002 0.000 0.278 185 L C -1.415 175.379 176.870 -0.127 0.000 1.113 185 L CA 0.218 54.892 54.840 -0.275 0.000 0.849 185 L CB -0.361 41.517 42.059 -0.302 0.000 1.155 185 L HN 0.317 nan 8.230 nan 0.000 0.452 186 F N 3.382 123.483 119.950 0.250 0.000 2.551 186 F HA 0.447 4.973 4.527 -0.002 0.000 0.316 186 F C 0.269 176.366 175.800 0.494 0.000 1.089 186 F CA -0.693 57.554 58.000 0.412 0.000 0.915 186 F CB 1.279 40.429 39.000 0.251 0.000 1.186 186 F HN 0.418 nan 8.300 nan 0.000 0.456 187 H N 1.630 121.082 119.070 0.637 0.000 2.646 187 H HA 0.338 4.893 4.556 -0.002 0.000 0.325 187 H C 0.526 176.265 175.328 0.684 0.000 1.075 187 H CA -0.004 56.371 56.048 0.545 0.000 1.421 187 H CB 1.740 31.749 29.762 0.412 0.000 1.461 187 H HN 0.867 nan 8.280 nan 0.000 0.525 188 A N 3.511 126.730 122.820 0.665 0.000 1.930 188 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 188 A C 1.085 178.911 177.584 0.404 0.000 1.175 188 A CA 1.377 53.694 52.037 0.465 0.000 0.627 188 A CB -0.268 18.803 19.000 0.118 0.000 0.815 188 A HN 0.837 nan 8.150 nan 0.000 0.443 189 C N -6.476 113.068 119.300 0.406 0.000 3.275 189 C HA 0.692 5.151 4.460 -0.002 0.000 0.340 189 C C 0.565 175.760 174.990 0.342 0.000 1.366 189 C CA -0.657 58.577 59.018 0.361 0.000 1.227 189 C CB 0.814 28.694 27.740 0.233 0.000 1.512 189 C HN 2.218 nan 8.230 nan 0.000 0.461 190 A N 0.492 123.460 122.820 0.248 0.000 2.466 190 A HA -0.162 4.157 4.320 -0.002 0.000 0.295 190 A C 0.126 177.809 177.584 0.165 0.000 1.465 190 A CA 1.501 53.617 52.037 0.133 0.000 0.744 190 A CB -2.493 16.480 19.000 -0.044 0.000 1.098 190 A HN 2.543 nan 8.150 nan 0.000 0.402 191 H N 0.608 119.742 119.070 0.106 0.000 3.167 191 H HA 0.279 4.834 4.556 -0.002 0.000 0.306 191 H C 0.431 175.730 175.328 -0.048 0.000 0.965 191 H CA 1.582 57.595 56.048 -0.058 0.000 1.408 191 H CB 0.369 30.008 29.762 -0.206 0.000 1.406 191 H HN 0.633 nan 8.280 nan 0.000 0.576 192 N N 6.019 124.442 118.700 -0.461 0.000 2.417 192 N HA 0.207 4.946 4.740 -0.002 0.000 0.274 192 N C -2.326 172.916 175.510 -0.447 0.000 0.987 192 N CA -2.521 50.384 53.050 -0.241 0.000 0.912 192 N CB 1.774 40.287 38.487 0.043 0.000 1.177 192 N HN 0.441 nan 8.380 nan 0.000 0.490 193 P HA 0.096 nan 4.420 nan 0.000 0.264 193 P C 0.701 177.934 177.300 -0.111 0.000 1.259 193 P CA 0.227 63.232 63.100 -0.158 0.000 0.841 193 P CB 0.332 32.066 31.700 0.057 0.000 1.232 194 S N -0.341 115.278 115.700 -0.136 0.000 2.436 194 S HA 0.126 4.595 4.470 -0.002 0.000 0.228 194 S C 1.894 176.529 174.600 0.058 0.000 1.014 194 S CA 1.091 59.138 58.200 -0.255 0.000 0.950 194 S CB -1.748 61.354 63.200 -0.163 0.000 0.784 194 S HN 0.248 nan 8.310 nan 0.000 0.504 195 G N 1.072 109.962 108.800 0.149 0.000 2.166 195 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.260 195 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.260 195 G C -0.025 174.941 174.900 0.109 0.000 0.986 195 G CA 0.473 45.663 45.100 0.150 0.000 0.683 195 G HN 0.551 nan 8.290 nan 0.000 0.527 196 I N 0.986 121.602 120.570 0.077 0.000 2.362 196 I HA 0.503 4.672 4.170 -0.002 0.000 0.289 196 I C -0.605 175.488 176.117 -0.040 0.000 0.994 196 I CA -1.235 60.053 61.300 -0.020 0.000 1.158 196 I CB 1.431 39.350 38.000 -0.135 0.000 1.315 196 I HN -0.121 nan 8.210 nan 0.000 0.451 197 D N 4.721 125.098 120.400 -0.040 0.000 2.269 197 D HA 0.442 5.081 4.640 -0.002 0.000 0.244 197 D C -0.328 175.875 176.300 -0.161 0.000 0.992 197 D CA -0.310 53.676 54.000 -0.022 0.000 0.894 197 D CB 1.313 42.197 40.800 0.139 0.000 1.248 197 D HN 0.009 nan 8.370 nan 0.000 0.468 198 F N 0.989 120.839 119.950 -0.166 0.000 2.607 198 F HA 0.076 4.602 4.527 -0.002 0.000 0.374 198 F C 1.807 177.436 175.800 -0.285 0.000 1.104 198 F CA -0.420 57.282 58.000 -0.495 0.000 1.296 198 F CB -0.275 37.977 39.000 -1.246 0.000 1.085 198 F HN 0.066 nan 8.300 nan 0.000 0.584 199 T N -0.501 114.000 114.554 -0.089 0.000 2.788 199 T HA 0.158 4.507 4.350 -0.002 0.000 0.287 199 T C 1.188 175.929 174.700 0.068 0.000 1.007 199 T CA -0.630 61.455 62.100 -0.026 0.000 1.005 199 T CB 0.738 69.547 68.868 -0.098 0.000 1.012 199 T HN 0.682 nan 8.240 nan 0.000 0.530 200 E N 0.633 120.843 120.200 0.016 0.000 2.086 200 E HA -0.228 4.121 4.350 -0.002 0.000 0.200 200 E C 2.491 179.142 176.600 0.085 0.000 1.012 200 E CA 1.413 57.777 56.400 -0.060 0.000 0.812 200 E CB -0.547 28.863 29.700 -0.483 0.000 0.743 200 E HN 0.800 nan 8.360 nan 0.000 0.453 201 A N 1.062 123.872 122.820 -0.017 0.000 1.917 201 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 201 A C 2.039 179.595 177.584 -0.047 0.000 1.182 201 A CA 1.773 53.802 52.037 -0.014 0.000 0.633 201 A CB -0.502 18.463 19.000 -0.058 0.000 0.819 201 A HN 0.236 nan 8.150 nan 0.000 0.448 202 Q N -1.880 117.787 119.800 -0.222 0.000 2.083 202 Q HA -0.184 4.155 4.340 -0.002 0.000 0.198 202 Q C 1.979 177.831 176.000 -0.246 0.000 0.969 202 Q CA 1.441 56.898 55.803 -0.576 0.000 0.838 202 Q CB -0.245 27.767 28.738 -1.211 0.000 0.900 202 Q HN 0.874 nan 8.270 nan 0.000 0.436 203 W N 1.525 122.781 121.300 -0.073 0.000 2.342 203 W HA -0.180 4.479 4.660 -0.002 0.000 0.297 203 W C 2.131 178.754 176.519 0.173 0.000 1.213 203 W CA 0.760 58.141 57.345 0.060 0.000 1.251 203 W CB 0.078 29.681 29.460 0.238 0.000 1.136 203 W HN 0.064 nan 8.180 nan 0.000 0.526 204 K N 0.194 120.841 120.400 0.412 0.000 2.147 204 K HA -0.172 4.147 4.320 -0.002 0.000 0.205 204 K C 1.635 178.347 176.600 0.186 0.000 1.049 204 K CA 1.415 57.875 56.287 0.288 0.000 0.936 204 K CB -0.280 32.358 32.500 0.231 0.000 0.722 204 K HN 0.294 nan 8.250 nan 0.000 0.446 205 E N 0.765 121.066 120.200 0.169 0.000 2.152 205 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 205 E C 2.004 178.671 176.600 0.113 0.000 0.983 205 E CA 0.591 57.083 56.400 0.154 0.000 0.818 205 E CB 0.032 29.888 29.700 0.259 0.000 0.758 205 E HN 0.259 nan 8.360 nan 0.000 0.467 206 L N 0.666 121.977 121.223 0.147 0.000 2.093 206 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 206 L C 2.528 179.388 176.870 -0.017 0.000 1.085 206 L CA 0.266 55.132 54.840 0.043 0.000 0.755 206 L CB -0.380 41.713 42.059 0.058 0.000 0.904 206 L HN 0.210 nan 8.230 nan 0.000 0.435 207 L N 1.540 122.783 121.223 0.034 0.000 1.978 207 L HA -0.159 4.180 4.340 -0.002 0.000 0.218 207 L C -0.366 176.399 176.870 -0.175 0.000 1.075 207 L CA 2.392 57.137 54.840 -0.159 0.000 0.767 207 L CB -1.771 40.276 42.059 -0.020 0.000 0.890 207 L HN 0.104 nan 8.230 nan 0.000 0.434 208 P HA -0.157 nan 4.420 nan 0.000 0.218 208 P C 2.112 179.345 177.300 -0.111 0.000 1.149 208 P CA 1.758 64.805 63.100 -0.088 0.000 0.817 208 P CB -0.131 31.540 31.700 -0.049 0.000 0.785 209 I N -1.116 119.383 120.570 -0.118 0.000 2.202 209 I HA -0.205 3.964 4.170 -0.002 0.000 0.242 209 I C 2.635 178.649 176.117 -0.172 0.000 1.091 209 I CA 1.308 62.525 61.300 -0.137 0.000 1.368 209 I CB -0.780 37.134 38.000 -0.143 0.000 1.058 209 I HN -0.141 nan 8.210 nan 0.000 0.410 210 M N 0.577 120.067 119.600 -0.183 0.000 2.108 210 M HA -0.178 4.301 4.480 -0.002 0.000 0.261 210 M C 2.257 178.447 176.300 -0.184 0.000 1.066 210 M CA 1.711 56.904 55.300 -0.178 0.000 1.107 210 M CB -1.068 31.346 32.600 -0.310 0.000 1.356 210 M HN 0.172 nan 8.290 nan 0.000 0.406 211 K N 0.183 120.472 120.400 -0.185 0.000 2.025 211 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 211 K C 1.890 178.416 176.600 -0.124 0.000 1.049 211 K CA 1.276 57.482 56.287 -0.135 0.000 0.933 211 K CB -0.556 31.875 32.500 -0.116 0.000 0.714 211 K HN 0.515 nan 8.250 nan 0.000 0.438 212 E N 0.989 121.110 120.200 -0.133 0.000 2.150 212 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 212 E C 1.202 177.706 176.600 -0.160 0.000 0.985 212 E CA 1.032 57.361 56.400 -0.120 0.000 0.814 212 E CB 0.288 29.925 29.700 -0.104 0.000 0.752 212 E HN 0.012 nan 8.360 nan 0.000 0.466 213 K N -0.253 119.985 120.400 -0.270 0.000 2.404 213 K HA 0.011 4.330 4.320 -0.002 0.000 0.194 213 K C 0.883 177.252 176.600 -0.384 0.000 1.023 213 K CA 0.907 56.937 56.287 -0.429 0.000 1.094 213 K CB 0.687 32.669 32.500 -0.863 0.000 0.841 213 K HN 0.161 nan 8.250 nan 0.000 0.523 214 K N 1.696 121.969 120.400 -0.212 0.000 3.016 214 K HA -0.193 4.126 4.320 -0.002 0.000 0.262 214 K C -0.121 176.506 176.600 0.045 0.000 1.043 214 K CA 1.525 57.776 56.287 -0.061 0.000 0.761 214 K CB -2.932 29.560 32.500 -0.013 0.000 1.230 214 K HN 0.377 nan 8.250 nan 0.000 0.485 215 H N -1.176 117.939 119.070 0.074 0.000 2.771 215 H HA 0.535 5.090 4.556 -0.002 0.000 0.364 215 H C 0.689 176.130 175.328 0.188 0.000 1.133 215 H CA -0.442 55.702 56.048 0.159 0.000 1.423 215 H CB 0.686 30.528 29.762 0.134 0.000 1.425 215 H HN 0.401 nan 8.280 nan 0.000 0.606 216 I N 1.234 122.039 120.570 0.391 0.000 2.331 216 I HA 0.256 4.425 4.170 -0.002 0.000 0.292 216 I C 0.468 176.804 176.117 0.366 0.000 0.998 216 I CA -0.271 61.230 61.300 0.336 0.000 1.267 216 I CB 1.187 39.381 38.000 0.323 0.000 1.386 216 I HN 0.556 nan 8.210 nan 0.000 0.476 217 A N 6.876 129.936 122.820 0.400 0.000 2.309 217 A HA 0.440 4.759 4.320 -0.002 0.000 0.290 217 A C -0.696 177.066 177.584 0.297 0.000 1.206 217 A CA -0.208 52.088 52.037 0.433 0.000 0.850 217 A CB -0.199 19.155 19.000 0.591 0.000 1.118 217 A HN 0.623 nan 8.150 nan 0.000 0.523 218 F N 3.663 123.664 119.950 0.085 0.000 2.308 218 F HA 0.551 5.077 4.527 -0.002 0.000 0.370 218 F C -0.953 174.923 175.800 0.127 0.000 1.100 218 F CA -0.742 57.354 58.000 0.160 0.000 1.108 218 F CB 0.361 39.458 39.000 0.160 0.000 1.293 218 F HN 0.529 nan 8.300 nan 0.000 0.478 219 F N 3.777 124.037 119.950 0.517 0.000 2.410 219 F HA 0.192 4.718 4.527 -0.002 0.000 0.348 219 F C 0.356 176.421 175.800 0.441 0.000 1.106 219 F CA -0.489 57.777 58.000 0.444 0.000 1.163 219 F CB 0.679 39.810 39.000 0.218 0.000 1.129 219 F HN 0.318 nan 8.300 nan 0.000 0.516 220 D N 2.214 122.929 120.400 0.525 0.000 2.373 220 D HA 0.120 4.759 4.640 -0.002 0.000 0.227 220 D C -0.938 175.492 176.300 0.216 0.000 1.091 220 D CA -0.015 54.169 54.000 0.306 0.000 0.840 220 D CB 1.413 42.291 40.800 0.129 0.000 1.060 220 D HN 0.381 nan 8.370 nan 0.000 0.502 221 S N 2.847 118.620 115.700 0.122 0.000 2.406 221 S HA 0.572 5.041 4.470 -0.002 0.000 0.224 221 S C 0.251 174.801 174.600 -0.084 0.000 1.426 221 S CA -0.371 57.855 58.200 0.043 0.000 1.179 221 S CB 0.373 63.567 63.200 -0.010 0.000 1.042 221 S HN 0.489 nan 8.310 nan 0.000 0.479 222 A N 3.465 126.182 122.820 -0.172 0.000 2.382 222 A HA 0.403 4.722 4.320 -0.002 0.000 0.228 222 A C 0.127 177.371 177.584 -0.566 0.000 1.217 222 A CA 0.109 51.886 52.037 -0.433 0.000 0.923 222 A CB 0.046 18.633 19.000 -0.688 0.000 0.979 222 A HN 0.743 nan 8.150 nan 0.000 0.515 223 Y N 0.127 120.457 120.300 0.051 0.000 2.706 223 Y HA 0.303 4.852 4.550 -0.002 0.000 0.255 223 Y C 0.679 176.651 175.900 0.119 0.000 1.163 223 Y CA -0.852 57.329 58.100 0.135 0.000 1.174 223 Y CB -0.009 38.508 38.460 0.095 0.000 1.200 223 Y HN 0.333 nan 8.280 nan 0.000 0.544 224 Q N 0.755 120.575 119.800 0.034 0.000 2.255 224 Q HA 0.308 4.647 4.340 -0.002 0.000 0.280 224 Q C 1.098 176.747 176.000 -0.584 0.000 1.068 224 Q CA 1.473 57.100 55.803 -0.293 0.000 0.911 224 Q CB 0.221 28.706 28.738 -0.422 0.000 1.157 224 Q HN 0.805 nan 8.270 nan 0.000 0.380 225 G N 3.318 111.786 108.800 -0.554 0.000 2.259 225 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 225 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 225 G C 0.200 174.903 174.900 -0.329 0.000 1.001 225 G CA 0.015 44.843 45.100 -0.454 0.000 0.627 225 G HN 0.644 nan 8.290 nan 0.000 0.501 226 F N 1.533 121.457 119.950 -0.044 0.000 2.695 226 F HA 0.635 5.161 4.527 -0.002 0.000 0.303 226 F C 2.343 178.128 175.800 -0.024 0.000 1.091 226 F CA 1.091 59.084 58.000 -0.011 0.000 1.300 226 F CB 0.476 39.509 39.000 0.055 0.000 1.071 226 F HN 0.374 nan 8.300 nan 0.000 0.578 227 A N -0.045 122.853 122.820 0.130 0.000 1.896 227 A HA -0.033 4.285 4.320 -0.002 0.000 0.213 227 A C 2.121 179.758 177.584 0.088 0.000 1.306 227 A CA 1.613 53.713 52.037 0.106 0.000 0.626 227 A CB -1.102 17.964 19.000 0.110 0.000 0.994 227 A HN 0.246 nan 8.150 nan 0.000 0.475 228 T N -4.261 110.319 114.554 0.043 0.000 3.086 228 T HA 0.414 4.763 4.350 -0.002 0.000 0.250 228 T C 1.393 176.094 174.700 0.002 0.000 1.074 228 T CA 1.125 63.241 62.100 0.028 0.000 0.988 228 T CB 0.324 69.188 68.868 -0.007 0.000 0.988 228 T HN 1.804 nan 8.240 nan 0.000 0.530 229 G N 1.044 109.823 108.800 -0.034 0.000 2.245 229 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.264 229 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.264 229 G C 0.251 175.102 174.900 -0.081 0.000 0.985 229 G CA 0.357 45.405 45.100 -0.086 0.000 0.625 229 G HN 1.112 nan 8.290 nan 0.000 0.536 230 S N -0.550 115.109 115.700 -0.068 0.000 2.433 230 S HA 0.681 5.150 4.470 -0.002 0.000 0.310 230 S C 1.115 175.691 174.600 -0.041 0.000 1.097 230 S CA -0.240 57.925 58.200 -0.058 0.000 1.103 230 S CB 0.655 63.814 63.200 -0.068 0.000 0.992 230 S HN 0.255 nan 8.310 nan 0.000 0.469 231 F N 3.552 123.390 119.950 -0.186 0.000 2.095 231 F HA 0.001 4.527 4.527 -0.002 0.000 0.298 231 F C 2.874 178.600 175.800 -0.125 0.000 1.104 231 F CA 2.213 60.143 58.000 -0.116 0.000 1.232 231 F CB -0.912 38.048 39.000 -0.067 0.000 0.987 231 F HN 0.819 nan 8.300 nan 0.000 0.475 232 E N 0.101 120.311 120.200 0.017 0.000 2.058 232 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 232 E C 2.279 178.857 176.600 -0.037 0.000 0.997 232 E CA 1.599 57.976 56.400 -0.040 0.000 0.801 232 E CB -1.398 28.266 29.700 -0.060 0.000 0.746 232 E HN 0.413 nan 8.360 nan 0.000 0.450 233 A N 1.174 123.975 122.820 -0.033 0.000 1.930 233 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 233 A C 1.989 179.571 177.584 -0.002 0.000 1.175 233 A CA 1.756 53.788 52.037 -0.008 0.000 0.627 233 A CB -0.231 18.750 19.000 -0.032 0.000 0.815 233 A HN 0.413 nan 8.150 nan 0.000 0.443 234 D N -0.168 120.196 120.400 -0.060 0.000 2.348 234 D HA 0.123 4.762 4.640 -0.002 0.000 0.216 234 D C 1.567 177.795 176.300 -0.120 0.000 0.970 234 D CA 1.050 55.007 54.000 -0.071 0.000 0.889 234 D CB -0.068 40.651 40.800 -0.135 0.000 0.912 234 D HN 0.432 nan 8.370 nan 0.000 0.524 235 A N -0.509 122.217 122.820 -0.155 0.000 2.307 235 A HA 0.112 4.431 4.320 -0.002 0.000 0.218 235 A C 1.527 178.938 177.584 -0.288 0.000 1.228 235 A CA -0.447 51.434 52.037 -0.260 0.000 0.857 235 A CB -0.783 18.056 19.000 -0.268 0.000 0.897 235 A HN 0.190 nan 8.150 nan 0.000 0.495 236 F N 1.239 121.010 119.950 -0.300 0.000 2.063 236 F HA -0.290 4.236 4.527 -0.002 0.000 0.298 236 F C 2.313 177.835 175.800 -0.464 0.000 1.109 236 F CA 2.103 59.926 58.000 -0.295 0.000 1.212 236 F CB -0.181 38.694 39.000 -0.207 0.000 0.973 236 F HN 0.286 nan 8.300 nan 0.000 0.480 237 A N -0.385 121.955 122.820 -0.801 0.000 1.929 237 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 237 A C 2.224 179.029 177.584 -1.299 0.000 1.176 237 A CA 1.491 52.691 52.037 -1.395 0.000 0.628 237 A CB -1.250 16.343 19.000 -2.347 0.000 0.816 237 A HN 0.297 nan 8.150 nan 0.000 0.444 238 V N 0.434 119.592 119.914 -1.261 0.000 2.233 238 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 238 V C 2.621 178.418 176.094 -0.495 0.000 1.050 238 V CA 2.357 63.988 62.300 -1.115 0.000 1.010 238 V CB -0.902 30.327 31.823 -0.990 0.000 0.637 238 V HN 0.540 nan 8.190 nan 0.000 0.444 239 R N -0.685 119.558 120.500 -0.429 0.000 2.115 239 R HA -0.102 4.237 4.340 -0.002 0.000 0.230 239 R C 2.313 178.464 176.300 -0.249 0.000 1.111 239 R CA 1.449 57.408 56.100 -0.235 0.000 0.976 239 R CB -0.401 29.773 30.300 -0.210 0.000 0.870 239 R HN 0.428 nan 8.270 nan 0.000 0.445 240 M N 0.163 119.493 119.600 -0.449 0.000 2.099 240 M HA -0.146 4.333 4.480 -0.002 0.000 0.262 240 M C 1.555 177.853 176.300 -0.003 0.000 1.067 240 M CA 1.778 56.871 55.300 -0.345 0.000 1.124 240 M CB -0.185 31.987 32.600 -0.714 0.000 1.353 240 M HN 0.042 nan 8.290 nan 0.000 0.410 241 F N 0.269 120.080 119.950 -0.231 0.000 2.102 241 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 241 F C 2.547 178.327 175.800 -0.033 0.000 1.105 241 F CA 1.200 59.163 58.000 -0.061 0.000 1.239 241 F CB -1.536 37.513 39.000 0.081 0.000 0.991 241 F HN -0.052 nan 8.300 nan 0.000 0.474 242 V N 0.032 120.038 119.914 0.153 0.000 2.287 242 V HA -0.289 3.829 4.120 -0.002 0.000 0.248 242 V C 2.049 178.139 176.094 -0.007 0.000 1.053 242 V CA 2.139 64.471 62.300 0.053 0.000 1.027 242 V CB -0.606 31.225 31.823 0.012 0.000 0.646 242 V HN 0.195 nan 8.190 nan 0.000 0.447 243 D N 0.269 120.655 120.400 -0.024 0.000 2.218 243 D HA -0.069 4.570 4.640 -0.002 0.000 0.204 243 D C 1.974 178.257 176.300 -0.029 0.000 0.976 243 D CA 1.483 55.460 54.000 -0.038 0.000 0.853 243 D CB -0.139 40.630 40.800 -0.051 0.000 0.939 243 D HN 0.480 nan 8.370 nan 0.000 0.481 244 A N -0.650 122.158 122.820 -0.021 0.000 2.251 244 A HA 0.430 4.749 4.320 -0.002 0.000 0.209 244 A C 1.726 179.290 177.584 -0.033 0.000 1.187 244 A CA 1.008 53.027 52.037 -0.031 0.000 0.823 244 A CB -0.010 18.963 19.000 -0.045 0.000 0.846 244 A HN 0.227 nan 8.150 nan 0.000 0.486 245 G N -1.332 107.457 108.800 -0.019 0.000 2.141 245 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.242 245 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.242 245 G C 0.172 175.074 174.900 0.003 0.000 0.982 245 G CA 0.032 45.127 45.100 -0.009 0.000 0.662 245 G HN 0.759 nan 8.290 nan 0.000 0.527 246 V N 1.260 121.169 119.914 -0.008 0.000 2.585 246 V HA 0.225 4.344 4.120 -0.002 0.000 0.296 246 V C 0.908 177.072 176.094 0.116 0.000 1.035 246 V CA 0.153 62.459 62.300 0.010 0.000 1.084 246 V CB 1.134 32.897 31.823 -0.100 0.000 0.953 246 V HN 0.415 nan 8.190 nan 0.000 0.483 247 E N 3.268 123.554 120.200 0.143 0.000 2.289 247 E HA 0.462 4.811 4.350 -0.002 0.000 0.278 247 E C -0.395 176.353 176.600 0.247 0.000 1.032 247 E CA -0.223 56.286 56.400 0.182 0.000 0.854 247 E CB 1.766 31.581 29.700 0.192 0.000 1.046 247 E HN 0.624 nan 8.360 nan 0.000 0.409 248 V N 1.071 121.130 119.914 0.241 0.000 2.962 248 V HA 0.625 4.744 4.120 -0.002 0.000 0.313 248 V C -1.304 174.900 176.094 0.184 0.000 1.099 248 V CA -1.006 61.472 62.300 0.297 0.000 0.971 248 V CB 1.618 33.719 31.823 0.463 0.000 1.028 248 V HN 0.415 nan 8.190 nan 0.000 0.430 249 L N 3.276 124.545 121.223 0.078 0.000 2.342 249 L HA 0.853 5.191 4.340 -0.002 0.000 0.271 249 L C -0.456 176.354 176.870 -0.100 0.000 1.008 249 L CA -0.519 54.213 54.840 -0.181 0.000 0.818 249 L CB 2.194 43.842 42.059 -0.686 0.000 1.296 249 L HN 0.668 nan 8.230 nan 0.000 0.427 250 V N 1.482 121.400 119.914 0.007 0.000 2.525 250 V HA 0.740 4.859 4.120 -0.002 0.000 0.299 250 V C -0.246 175.936 176.094 0.147 0.000 1.034 250 V CA -0.885 61.507 62.300 0.154 0.000 0.863 250 V CB 1.663 33.592 31.823 0.176 0.000 0.999 250 V HN 0.807 nan 8.190 nan 0.000 0.423 251 A N 4.279 127.242 122.820 0.239 0.000 2.294 251 A HA 0.619 4.938 4.320 -0.002 0.000 0.316 251 A C -0.170 177.462 177.584 0.080 0.000 1.359 251 A CA -0.325 51.837 52.037 0.210 0.000 0.956 251 A CB 0.459 19.677 19.000 0.363 0.000 1.155 251 A HN 0.835 nan 8.150 nan 0.000 0.544 252 Q N 2.707 122.490 119.800 -0.028 0.000 2.368 252 Q HA 0.469 4.807 4.340 -0.002 0.000 0.263 252 Q C -0.607 175.146 176.000 -0.411 0.000 1.009 252 Q CA -0.223 55.463 55.803 -0.195 0.000 0.818 252 Q CB 1.064 29.707 28.738 -0.158 0.000 1.239 252 Q HN 0.676 nan 8.270 nan 0.000 0.464 253 S N 3.351 118.824 115.700 -0.378 0.000 2.541 253 S HA 0.449 4.918 4.470 -0.002 0.000 0.283 253 S C -0.341 174.029 174.600 -0.383 0.000 1.196 253 S CA -0.518 57.462 58.200 -0.367 0.000 1.062 253 S CB 0.423 63.474 63.200 -0.247 0.000 1.009 253 S HN 0.618 nan 8.310 nan 0.000 0.502 254 F N 2.520 122.515 119.950 0.075 0.000 2.647 254 F HA 0.338 4.864 4.527 -0.002 0.000 0.300 254 F C 2.069 177.902 175.800 0.055 0.000 1.106 254 F CA -0.405 57.696 58.000 0.168 0.000 1.313 254 F CB -0.475 38.583 39.000 0.096 0.000 1.007 254 F HN 0.494 nan 8.300 nan 0.000 0.536 255 S N 0.369 116.074 115.700 0.010 0.000 2.356 255 S HA -0.172 4.297 4.470 -0.002 0.000 0.223 255 S C 2.007 176.210 174.600 -0.662 0.000 1.032 255 S CA 1.580 59.602 58.200 -0.296 0.000 1.005 255 S CB 0.044 63.116 63.200 -0.214 0.000 0.867 255 S HN 0.296 nan 8.310 nan 0.000 0.449 256 K N 1.489 121.726 120.400 -0.272 0.000 2.121 256 K HA 0.104 4.423 4.320 -0.002 0.000 0.203 256 K C 1.840 178.638 176.600 0.330 0.000 1.041 256 K CA 1.046 57.276 56.287 -0.095 0.000 0.969 256 K CB -0.257 32.160 32.500 -0.138 0.000 0.799 256 K HN 0.360 nan 8.250 nan 0.000 0.456 257 N N 0.218 119.206 118.700 0.480 0.000 2.188 257 N HA -0.132 4.607 4.740 -0.002 0.000 0.184 257 N C 1.111 176.886 175.510 0.443 0.000 1.018 257 N CA 1.381 54.760 53.050 0.549 0.000 0.858 257 N CB -0.546 38.274 38.487 0.554 0.000 0.989 257 N HN 0.110 nan 8.380 nan 0.000 0.426 258 F N -0.477 119.720 119.950 0.412 0.000 2.749 258 F HA 0.388 4.914 4.527 -0.002 0.000 0.300 258 F C 1.600 177.487 175.800 0.145 0.000 1.103 258 F CA 0.122 58.299 58.000 0.295 0.000 1.342 258 F CB 0.143 39.184 39.000 0.068 0.000 1.098 258 F HN 0.214 nan 8.300 nan 0.000 0.586 259 G N 1.374 110.299 108.800 0.208 0.000 2.249 259 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.273 259 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.273 259 G C 0.483 175.431 174.900 0.081 0.000 1.036 259 G CA 0.201 45.359 45.100 0.097 0.000 0.824 259 G HN 0.426 nan 8.290 nan 0.000 0.504 260 L N -0.515 120.691 121.223 -0.027 0.000 2.848 260 L HA 0.258 4.597 4.340 -0.002 0.000 0.240 260 L C 2.187 179.089 176.870 0.054 0.000 1.232 260 L CA -0.788 54.092 54.840 0.067 0.000 1.031 260 L CB -0.446 41.662 42.059 0.080 0.000 1.338 260 L HN 0.308 nan 8.230 nan 0.000 0.509 261 Y N 1.168 121.553 120.300 0.143 0.000 2.024 261 Y HA -0.371 4.178 4.550 -0.002 0.000 0.257 261 Y C 2.487 178.430 175.900 0.070 0.000 1.233 261 Y CA 2.046 60.208 58.100 0.103 0.000 1.087 261 Y CB -1.072 37.452 38.460 0.106 0.000 0.905 261 Y HN 0.311 nan 8.280 nan 0.000 0.503 262 G N -0.991 107.958 108.800 0.250 0.000 2.650 262 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.214 262 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.214 262 G C 1.354 176.302 174.900 0.080 0.000 1.136 262 G CA 0.468 45.649 45.100 0.135 0.000 0.789 262 G HN 0.315 nan 8.290 nan 0.000 0.536 263 E N 0.614 120.866 120.200 0.087 0.000 2.274 263 E HA -0.040 4.309 4.350 -0.002 0.000 0.194 263 E C 0.515 177.117 176.600 0.003 0.000 0.996 263 E CA 0.158 56.593 56.400 0.057 0.000 0.840 263 E CB 0.013 29.761 29.700 0.080 0.000 0.772 263 E HN 0.169 nan 8.360 nan 0.000 0.491 264 R N -0.064 120.438 120.500 0.004 0.000 3.144 264 R HA -0.197 4.142 4.340 -0.002 0.000 0.255 264 R C -0.432 175.831 176.300 -0.062 0.000 0.949 264 R CA 0.233 56.306 56.100 -0.044 0.000 0.649 264 R CB -2.931 27.308 30.300 -0.101 0.000 1.229 264 R HN 0.168 nan 8.270 nan 0.000 0.440 265 I N -0.655 119.911 120.570 -0.008 0.000 2.465 265 I HA 0.788 4.957 4.170 -0.002 0.000 0.291 265 I C 0.532 176.721 176.117 0.120 0.000 1.014 265 I CA 0.115 61.431 61.300 0.026 0.000 1.093 265 I CB 2.053 40.066 38.000 0.021 0.000 1.267 265 I HN 0.461 nan 8.210 nan 0.000 0.431 266 G N 4.741 113.615 108.800 0.123 0.000 2.554 266 G HA2 0.569 4.528 3.960 -0.002 0.000 0.306 266 G HA3 0.569 4.528 3.960 -0.002 0.000 0.306 266 G C -2.057 172.946 174.900 0.171 0.000 1.320 266 G CA -0.436 44.660 45.100 -0.005 0.000 0.800 266 G HN 0.707 nan 8.290 nan 0.000 0.481 267 C N -0.503 118.792 119.300 -0.008 0.000 2.880 267 C HA 0.766 5.225 4.460 -0.002 0.000 0.320 267 C C -1.202 173.677 174.990 -0.185 0.000 1.176 267 C CA -0.673 58.327 59.018 -0.031 0.000 1.390 267 C CB 0.769 28.455 27.740 -0.091 0.000 1.846 267 C HN 0.939 nan 8.230 nan 0.000 0.478 268 L N 6.119 127.217 121.223 -0.209 0.000 2.307 268 L HA 0.671 5.010 4.340 -0.002 0.000 0.284 268 L C -0.559 176.101 176.870 -0.350 0.000 1.023 268 L CA 0.414 55.151 54.840 -0.170 0.000 0.810 268 L CB 0.753 42.781 42.059 -0.051 0.000 1.231 268 L HN 0.713 nan 8.230 nan 0.000 0.423 269 H N 4.221 123.302 119.070 0.018 0.000 2.572 269 H HA 0.604 5.159 4.556 -0.002 0.000 0.359 269 H C -1.139 174.163 175.328 -0.043 0.000 1.134 269 H CA -0.827 55.247 56.048 0.043 0.000 1.187 269 H CB 2.185 32.092 29.762 0.243 0.000 1.597 269 H HN 0.385 nan 8.280 nan 0.000 0.524 270 V N 3.109 123.041 119.914 0.030 0.000 2.448 270 V HA 0.196 4.315 4.120 -0.002 0.000 0.295 270 V C -0.064 176.046 176.094 0.027 0.000 1.025 270 V CA -0.797 61.496 62.300 -0.011 0.000 0.859 270 V CB 1.835 33.583 31.823 -0.127 0.000 0.988 270 V HN 0.466 nan 8.190 nan 0.000 0.431 271 V N 5.140 125.074 119.914 0.032 0.000 2.326 271 V HA 0.380 4.499 4.120 -0.002 0.000 0.281 271 V C 0.003 176.102 176.094 0.007 0.000 1.015 271 V CA -0.750 61.507 62.300 -0.071 0.000 0.823 271 V CB 0.766 32.483 31.823 -0.177 0.000 1.009 271 V HN 1.112 nan 8.190 nan 0.000 0.436 272 H N 2.967 122.036 119.070 -0.001 0.000 2.509 272 H HA 0.687 5.242 4.556 -0.002 0.000 0.359 272 H C 1.240 176.578 175.328 0.017 0.000 1.253 272 H CA -0.057 56.010 56.048 0.031 0.000 1.373 272 H CB 1.183 30.965 29.762 0.032 0.000 1.555 272 H HN 0.484 nan 8.280 nan 0.000 0.586 273 A N 0.844 123.777 122.820 0.187 0.000 2.125 273 A HA 0.115 4.434 4.320 -0.002 0.000 0.219 273 A C 2.032 179.647 177.584 0.052 0.000 1.156 273 A CA 0.988 53.081 52.037 0.093 0.000 0.671 273 A CB -1.453 17.616 19.000 0.114 0.000 0.794 273 A HN 1.662 nan 8.150 nan 0.000 0.459 274 G N -1.537 107.342 108.800 0.132 0.000 2.160 274 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.244 274 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.244 274 G C 0.565 175.532 174.900 0.113 0.000 1.022 274 G CA 0.744 45.888 45.100 0.073 0.000 0.741 274 G HN 1.705 nan 8.290 nan 0.000 0.508 275 V N -3.141 116.860 119.914 0.146 0.000 3.099 275 V HA 0.496 4.615 4.120 -0.002 0.000 0.356 275 V C 1.364 177.500 176.094 0.071 0.000 1.364 275 V CA 0.423 62.775 62.300 0.085 0.000 1.229 275 V CB 0.608 32.473 31.823 0.070 0.000 1.227 275 V HN 0.146 nan 8.190 nan 0.000 0.493 276 E N 2.128 122.376 120.200 0.080 0.000 2.435 276 E HA 0.200 4.549 4.350 -0.002 0.000 0.195 276 E C 1.881 178.501 176.600 0.033 0.000 1.029 276 E CA 1.033 57.457 56.400 0.040 0.000 0.865 276 E CB 0.498 30.208 29.700 0.017 0.000 0.833 276 E HN 0.974 nan 8.360 nan 0.000 0.510 277 G N 0.994 109.817 108.800 0.038 0.000 2.211 277 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.201 277 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.201 277 G C 0.309 175.223 174.900 0.025 0.000 0.997 277 G CA 0.311 45.427 45.100 0.028 0.000 0.652 277 G HN 0.479 nan 8.290 nan 0.000 0.500 278 S N -1.880 113.838 115.700 0.030 0.000 2.587 278 S HA 0.606 5.075 4.470 -0.002 0.000 0.269 278 S C 0.800 175.419 174.600 0.033 0.000 1.154 278 S CA 0.187 58.402 58.200 0.026 0.000 0.824 278 S CB 1.460 64.672 63.200 0.020 0.000 1.118 278 S HN 0.951 nan 8.310 nan 0.000 0.462 279 V N 1.406 121.335 119.914 0.025 0.000 2.332 279 V HA -0.147 3.972 4.120 -0.002 0.000 0.248 279 V C 2.465 178.578 176.094 0.032 0.000 1.055 279 V CA 2.540 64.855 62.300 0.026 0.000 1.038 279 V CB -1.286 30.546 31.823 0.014 0.000 0.651 279 V HN 0.914 nan 8.190 nan 0.000 0.450 280 E N 0.175 120.391 120.200 0.026 0.000 2.072 280 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 280 E C 2.232 178.848 176.600 0.027 0.000 0.985 280 E CA 0.994 57.408 56.400 0.024 0.000 0.801 280 E CB -0.271 29.440 29.700 0.017 0.000 0.750 280 E HN 0.538 nan 8.360 nan 0.000 0.452 281 K N 0.407 120.823 120.400 0.027 0.000 2.097 281 K HA -0.053 4.266 4.320 -0.002 0.000 0.205 281 K C 1.737 178.356 176.600 0.033 0.000 1.050 281 K CA 0.995 57.295 56.287 0.021 0.000 0.938 281 K CB -0.070 32.440 32.500 0.017 0.000 0.718 281 K HN 0.059 nan 8.250 nan 0.000 0.442 282 N N 1.329 120.078 118.700 0.082 0.000 2.104 282 N HA -0.154 4.585 4.740 -0.002 0.000 0.190 282 N C 1.457 177.081 175.510 0.189 0.000 1.024 282 N CA 1.299 54.469 53.050 0.200 0.000 0.853 282 N CB -0.064 38.552 38.487 0.216 0.000 1.008 282 N HN 0.210 nan 8.380 nan 0.000 0.424 283 K N 0.674 121.133 120.400 0.098 0.000 2.097 283 K HA 0.054 4.373 4.320 -0.002 0.000 0.205 283 K C 2.076 178.704 176.600 0.048 0.000 1.050 283 K CA 1.028 57.358 56.287 0.071 0.000 0.938 283 K CB -0.091 32.433 32.500 0.041 0.000 0.718 283 K HN 0.120 nan 8.250 nan 0.000 0.442 284 A N 1.569 124.404 122.820 0.025 0.000 1.902 284 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 284 A C 2.106 179.676 177.584 -0.024 0.000 1.181 284 A CA 1.247 53.284 52.037 0.001 0.000 0.623 284 A CB -0.526 18.471 19.000 -0.006 0.000 0.818 284 A HN 0.256 nan 8.150 nan 0.000 0.443 285 L N -0.060 121.128 121.223 -0.058 0.000 2.046 285 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 285 L C 2.425 179.244 176.870 -0.085 0.000 1.077 285 L CA 2.639 57.391 54.840 -0.147 0.000 0.747 285 L CB -0.826 41.018 42.059 -0.358 0.000 0.896 285 L HN 0.270 nan 8.230 nan 0.000 0.432 286 S N 0.067 115.788 115.700 0.034 0.000 2.359 286 S HA -0.169 4.300 4.470 -0.002 0.000 0.224 286 S C 2.113 176.733 174.600 0.034 0.000 1.035 286 S CA 1.229 59.486 58.200 0.095 0.000 1.018 286 S CB -0.722 62.564 63.200 0.143 0.000 0.876 286 S HN 0.705 nan 8.310 nan 0.000 0.448 287 A N 1.692 124.526 122.820 0.023 0.000 1.908 287 A HA 0.037 4.356 4.320 -0.002 0.000 0.218 287 A C 2.382 179.965 177.584 -0.002 0.000 1.181 287 A CA 1.851 53.894 52.037 0.011 0.000 0.627 287 A CB -1.223 17.784 19.000 0.011 0.000 0.818 287 A HN 0.526 nan 8.150 nan 0.000 0.445 288 A N -0.392 122.417 122.820 -0.019 0.000 1.892 288 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 288 A C 2.296 179.870 177.584 -0.016 0.000 1.188 288 A CA 2.074 54.090 52.037 -0.035 0.000 0.631 288 A CB -0.607 18.347 19.000 -0.076 0.000 0.822 288 A HN 0.559 nan 8.150 nan 0.000 0.447 289 M N -0.782 118.819 119.600 0.001 0.000 2.117 289 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 289 M C 2.132 178.470 176.300 0.063 0.000 1.065 289 M CA 1.422 56.780 55.300 0.096 0.000 1.114 289 M CB -0.563 32.098 32.600 0.102 0.000 1.361 289 M HN 0.265 nan 8.290 nan 0.000 0.408 290 V N 0.589 120.505 119.914 0.004 0.000 2.332 290 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 290 V C 2.623 178.719 176.094 0.003 0.000 1.055 290 V CA 2.222 64.515 62.300 -0.012 0.000 1.038 290 V CB -1.156 30.664 31.823 -0.004 0.000 0.651 290 V HN 0.637 nan 8.190 nan 0.000 0.450 291 S N 1.039 116.744 115.700 0.008 0.000 2.382 291 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 291 S C 2.082 176.691 174.600 0.014 0.000 1.027 291 S CA 1.593 59.794 58.200 0.002 0.000 0.991 291 S CB -0.903 62.294 63.200 -0.005 0.000 0.823 291 S HN 0.551 nan 8.310 nan 0.000 0.469 292 G N 1.445 110.276 108.800 0.053 0.000 2.402 292 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.216 292 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.216 292 G C 1.544 176.512 174.900 0.113 0.000 1.162 292 G CA 0.920 46.073 45.100 0.088 0.000 0.777 292 G HN 0.527 nan 8.290 nan 0.000 0.539 293 M N 1.188 120.860 119.600 0.119 0.000 2.117 293 M HA -0.079 4.400 4.480 -0.002 0.000 0.262 293 M C 2.973 179.251 176.300 -0.036 0.000 1.065 293 M CA 1.942 57.268 55.300 0.043 0.000 1.114 293 M CB -0.671 31.897 32.600 -0.053 0.000 1.361 293 M HN 0.414 nan 8.290 nan 0.000 0.408 294 T N -0.514 114.014 114.554 -0.043 0.000 2.867 294 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 294 T C 1.661 176.298 174.700 -0.104 0.000 1.057 294 T CA 0.987 63.038 62.100 -0.082 0.000 1.136 294 T CB -0.535 68.297 68.868 -0.059 0.000 0.874 294 T HN 0.274 nan 8.240 nan 0.000 0.466 295 L N 1.262 122.445 121.223 -0.067 0.000 2.046 295 L HA 0.005 4.344 4.340 -0.002 0.000 0.208 295 L C 2.703 179.515 176.870 -0.097 0.000 1.077 295 L CA 1.697 56.495 54.840 -0.071 0.000 0.747 295 L CB -0.985 41.050 42.059 -0.039 0.000 0.896 295 L HN 0.280 nan 8.230 nan 0.000 0.432 296 Q N -0.487 119.261 119.800 -0.087 0.000 2.061 296 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 296 Q C 2.316 178.171 176.000 -0.242 0.000 0.984 296 Q CA 2.345 58.079 55.803 -0.114 0.000 0.846 296 Q CB -0.294 28.404 28.738 -0.068 0.000 0.902 296 Q HN 0.582 nan 8.270 nan 0.000 0.421 297 I N 0.110 120.471 120.570 -0.348 0.000 2.252 297 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 297 I C 2.489 178.277 176.117 -0.550 0.000 1.102 297 I CA 0.725 61.607 61.300 -0.696 0.000 1.385 297 I CB -0.103 37.499 38.000 -0.662 0.000 1.064 297 I HN 0.099 nan 8.210 nan 0.000 0.414 298 R N 2.017 122.330 120.500 -0.311 0.000 2.103 298 R HA -0.197 4.142 4.340 -0.002 0.000 0.242 298 R C 1.730 177.927 176.300 -0.171 0.000 1.142 298 R CA 1.780 57.753 56.100 -0.212 0.000 0.960 298 R CB -0.373 29.841 30.300 -0.144 0.000 0.858 298 R HN 0.268 nan 8.270 nan 0.000 0.439 299 K N -0.959 119.348 120.400 -0.154 0.000 2.487 299 K HA 0.091 4.410 4.320 -0.002 0.000 0.192 299 K C 0.713 177.268 176.600 -0.075 0.000 1.027 299 K CA 1.033 57.265 56.287 -0.092 0.000 1.054 299 K CB 0.583 33.046 32.500 -0.062 0.000 0.824 299 K HN 0.272 nan 8.250 nan 0.000 0.510 300 T N -0.978 113.489 114.554 -0.146 0.000 3.221 300 T HA 0.014 4.363 4.350 -0.002 0.000 0.250 300 T C 0.601 175.367 174.700 0.110 0.000 0.988 300 T CA -0.035 62.035 62.100 -0.050 0.000 1.163 300 T CB 0.007 68.792 68.868 -0.138 0.000 1.098 300 T HN 0.568 nan 8.240 nan 0.000 0.422 301 W N 0.476 121.781 121.300 0.009 0.000 2.036 301 W HA 0.765 5.424 4.660 -0.002 0.000 0.298 301 W C 0.699 177.205 176.519 -0.022 0.000 0.885 301 W CA -0.286 57.056 57.345 -0.004 0.000 1.488 301 W CB 0.004 29.463 29.460 -0.002 0.000 1.079 301 W HN 0.244 nan 8.180 nan 0.000 0.506 302 S N 0.686 116.334 115.700 -0.085 0.000 1.991 302 S HA -0.295 4.174 4.470 -0.002 0.000 0.246 302 S C 0.440 174.963 174.600 -0.128 0.000 0.933 302 S CA 2.707 60.839 58.200 -0.113 0.000 1.899 302 S CB -1.491 61.662 63.200 -0.079 0.000 1.228 302 S HN 0.952 nan 8.310 nan 0.000 0.496 303 M N -0.024 119.598 119.600 0.037 0.000 2.773 303 M HA 0.751 5.230 4.480 -0.002 0.000 0.270 303 M C -0.649 175.821 176.300 0.284 0.000 1.238 303 M CA -0.394 54.952 55.300 0.077 0.000 0.832 303 M CB 1.037 33.621 32.600 -0.028 0.000 1.672 303 M HN 0.251 nan 8.290 nan 0.000 0.480 304 S N 0.782 116.597 115.700 0.191 0.000 2.713 304 S HA 0.874 5.343 4.470 -0.002 0.000 0.277 304 S C -0.060 174.514 174.600 -0.043 0.000 1.168 304 S CA -0.228 58.062 58.200 0.151 0.000 0.994 304 S CB 1.213 64.489 63.200 0.127 0.000 1.054 304 S HN 0.880 nan 8.310 nan 0.000 0.555 305 A N 1.080 123.830 122.820 -0.117 0.000 2.320 305 A HA 0.442 4.761 4.320 -0.002 0.000 0.287 305 A C 1.155 178.622 177.584 -0.195 0.000 1.181 305 A CA -0.615 51.347 52.037 -0.124 0.000 0.831 305 A CB -0.520 18.415 19.000 -0.110 0.000 1.102 305 A HN 0.854 nan 8.150 nan 0.000 0.513 306 I N -0.029 120.435 120.570 -0.178 0.000 2.500 306 I HA -0.096 4.073 4.170 -0.002 0.000 0.252 306 I C 1.892 177.831 176.117 -0.296 0.000 1.142 306 I CA 1.727 62.850 61.300 -0.296 0.000 1.451 306 I CB -0.512 37.326 38.000 -0.271 0.000 1.093 306 I HN 0.855 nan 8.210 nan 0.000 0.430 307 H N 1.740 120.708 119.070 -0.170 0.000 2.321 307 H HA -0.026 4.529 4.556 -0.002 0.000 0.300 307 H C 2.327 177.628 175.328 -0.045 0.000 1.087 307 H CA 2.156 58.182 56.048 -0.037 0.000 1.319 307 H CB -0.495 29.274 29.762 0.012 0.000 1.379 307 H HN 0.398 nan 8.280 nan 0.000 0.501 308 G N -0.393 108.369 108.800 -0.064 0.000 2.422 308 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 308 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 308 G C 1.873 176.644 174.900 -0.216 0.000 1.140 308 G CA 0.747 45.770 45.100 -0.127 0.000 0.775 308 G HN 0.595 nan 8.290 nan 0.000 0.545 309 A N 0.273 122.908 122.820 -0.307 0.000 1.877 309 A HA 0.021 4.340 4.320 -0.002 0.000 0.216 309 A C 2.218 179.813 177.584 0.018 0.000 1.186 309 A CA 1.457 53.265 52.037 -0.382 0.000 0.620 309 A CB -0.630 18.052 19.000 -0.530 0.000 0.822 309 A HN 0.320 nan 8.150 nan 0.000 0.443 310 Y N 0.120 120.406 120.300 -0.024 0.000 2.128 310 Y HA -0.193 4.356 4.550 -0.001 0.000 0.284 310 Y C 2.318 178.078 175.900 -0.233 0.000 1.154 310 Y CA 0.796 58.829 58.100 -0.112 0.000 1.149 310 Y CB -0.901 37.431 38.460 -0.213 0.000 0.976 310 Y HN 0.236 nan 8.280 nan 0.000 0.505 311 I N -1.118 119.365 120.570 -0.145 0.000 2.127 311 I HA -0.318 3.850 4.170 -0.002 0.000 0.241 311 I C 2.264 178.227 176.117 -0.258 0.000 1.075 311 I CA 1.443 62.606 61.300 -0.228 0.000 1.334 311 I CB -0.759 37.101 38.000 -0.233 0.000 1.040 311 I HN -0.001 nan 8.210 nan 0.000 0.405 312 V N 1.374 121.061 119.914 -0.378 0.000 2.332 312 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 312 V C 2.570 178.510 176.094 -0.256 0.000 1.055 312 V CA 2.383 64.305 62.300 -0.630 0.000 1.038 312 V CB -0.970 30.350 31.823 -0.838 0.000 0.651 312 V HN 0.633 nan 8.190 nan 0.000 0.450 313 Q N -0.398 119.411 119.800 0.014 0.000 2.172 313 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 313 Q C 2.089 178.167 176.000 0.130 0.000 0.964 313 Q CA 1.812 57.718 55.803 0.171 0.000 0.855 313 Q CB -0.385 28.531 28.738 0.297 0.000 0.918 313 Q HN 0.440 nan 8.270 nan 0.000 0.444 314 V N 1.236 121.153 119.914 0.006 0.000 2.427 314 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 314 V C 2.264 178.321 176.094 -0.061 0.000 1.051 314 V CA 1.448 63.725 62.300 -0.039 0.000 1.048 314 V CB -0.367 31.365 31.823 -0.151 0.000 0.666 314 V HN 0.350 nan 8.190 nan 0.000 0.456 315 I N -0.552 119.954 120.570 -0.106 0.000 2.193 315 I HA -0.166 4.003 4.170 -0.002 0.000 0.240 315 I C 2.328 178.339 176.117 -0.176 0.000 1.084 315 I CA 1.199 62.422 61.300 -0.128 0.000 1.365 315 I CB -0.370 37.559 38.000 -0.118 0.000 1.064 315 I HN 0.103 nan 8.210 nan 0.000 0.410 316 V N 0.183 119.964 119.914 -0.221 0.000 2.490 316 V HA -0.273 3.846 4.120 -0.002 0.000 0.250 316 V C 2.016 177.851 176.094 -0.432 0.000 1.061 316 V CA 1.663 63.755 62.300 -0.347 0.000 1.064 316 V CB -0.940 30.662 31.823 -0.369 0.000 0.670 316 V HN 0.460 nan 8.190 nan 0.000 0.461 317 H N -0.939 118.016 119.070 -0.190 0.000 2.526 317 H HA 0.191 4.746 4.556 -0.002 0.000 0.274 317 H C 0.274 175.519 175.328 -0.138 0.000 0.999 317 H CA 0.182 56.128 56.048 -0.170 0.000 1.157 317 H CB 0.331 30.025 29.762 -0.114 0.000 1.407 317 H HN 0.419 nan 8.280 nan 0.000 0.568 318 D N 0.631 120.995 120.400 -0.061 0.000 2.408 318 D HA 0.158 4.797 4.640 -0.002 0.000 0.243 318 D C 1.193 177.438 176.300 -0.092 0.000 1.075 318 D CA -0.075 53.889 54.000 -0.060 0.000 0.832 318 D CB 1.497 42.266 40.800 -0.052 0.000 1.162 318 D HN 0.181 nan 8.370 nan 0.000 0.515 319 K N 4.097 124.453 120.400 -0.074 0.000 2.063 319 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 319 K C 1.995 178.563 176.600 -0.054 0.000 1.048 319 K CA 1.681 57.927 56.287 -0.069 0.000 0.928 319 K CB -0.486 31.988 32.500 -0.042 0.000 0.713 319 K HN 0.566 nan 8.250 nan 0.000 0.442 320 R N -0.076 120.398 120.500 -0.044 0.000 2.070 320 R HA 0.022 4.361 4.340 -0.002 0.000 0.233 320 R C 2.452 178.724 176.300 -0.046 0.000 1.137 320 R CA 1.584 57.664 56.100 -0.034 0.000 0.945 320 R CB -0.417 29.866 30.300 -0.028 0.000 0.845 320 R HN 0.443 nan 8.270 nan 0.000 0.430 321 L N 0.746 121.932 121.223 -0.062 0.000 2.141 321 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 321 L C 2.466 179.279 176.870 -0.096 0.000 1.094 321 L CA 0.455 55.254 54.840 -0.068 0.000 0.763 321 L CB -0.430 41.585 42.059 -0.075 0.000 0.908 321 L HN 0.292 nan 8.230 nan 0.000 0.437 322 L N 0.032 121.163 121.223 -0.153 0.000 2.056 322 L HA -0.215 4.124 4.340 -0.002 0.000 0.207 322 L C 2.526 179.198 176.870 -0.331 0.000 1.078 322 L CA 1.733 56.401 54.840 -0.287 0.000 0.749 322 L CB -0.594 41.280 42.059 -0.309 0.000 0.901 322 L HN 0.179 nan 8.230 nan 0.000 0.433 323 Q N -0.559 119.165 119.800 -0.126 0.000 2.119 323 Q HA -0.239 4.100 4.340 -0.002 0.000 0.201 323 Q C 2.314 178.313 176.000 -0.001 0.000 0.972 323 Q CA 2.377 58.186 55.803 0.010 0.000 0.847 323 Q CB -0.456 28.313 28.738 0.051 0.000 0.903 323 Q HN 0.615 nan 8.270 nan 0.000 0.433 324 M N -0.954 118.632 119.600 -0.023 0.000 2.080 324 M HA -0.174 4.305 4.480 -0.002 0.000 0.260 324 M C 1.776 178.059 176.300 -0.028 0.000 1.068 324 M CA 1.885 57.178 55.300 -0.012 0.000 1.109 324 M CB -0.334 32.260 32.600 -0.011 0.000 1.342 324 M HN 0.362 nan 8.290 nan 0.000 0.405 325 F N 0.573 120.387 119.950 -0.226 0.000 2.069 325 F HA -0.283 4.243 4.527 -0.002 0.000 0.298 325 F C 1.651 177.301 175.800 -0.250 0.000 1.113 325 F CA 1.777 59.583 58.000 -0.323 0.000 1.214 325 F CB -0.986 37.708 39.000 -0.510 0.000 0.978 325 F HN 0.197 nan 8.300 nan 0.000 0.474 326 Y N 1.137 121.179 120.300 -0.430 0.000 2.151 326 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 326 Y C 2.542 178.243 175.900 -0.333 0.000 1.166 326 Y CA 1.561 59.376 58.100 -0.474 0.000 1.163 326 Y CB -1.383 36.935 38.460 -0.237 0.000 0.974 326 Y HN 0.153 nan 8.280 nan 0.000 0.511 327 D N -0.528 119.850 120.400 -0.038 0.000 2.117 327 D HA -0.142 4.497 4.640 -0.002 0.000 0.198 327 D C 1.711 177.979 176.300 -0.054 0.000 0.982 327 D CA 1.189 55.169 54.000 -0.033 0.000 0.828 327 D CB -0.611 40.192 40.800 0.006 0.000 0.967 327 D HN 0.501 nan 8.370 nan 0.000 0.464 328 N N 0.105 118.768 118.700 -0.062 0.000 2.104 328 N HA -0.128 4.611 4.740 -0.002 0.000 0.190 328 N C 1.898 177.357 175.510 -0.086 0.000 1.024 328 N CA 0.802 53.873 53.050 0.036 0.000 0.853 328 N CB 0.115 38.602 38.487 -0.000 0.000 1.008 328 N HN -0.008 nan 8.380 nan 0.000 0.424 329 V N 1.443 121.168 119.914 -0.315 0.000 2.358 329 V HA -0.190 3.928 4.120 -0.002 0.000 0.246 329 V C 2.075 177.964 176.094 -0.341 0.000 1.047 329 V CA 1.523 63.569 62.300 -0.423 0.000 1.035 329 V CB -0.417 31.096 31.823 -0.517 0.000 0.658 329 V HN 0.248 nan 8.190 nan 0.000 0.452 330 K N 0.337 120.607 120.400 -0.217 0.000 2.044 330 K HA -0.235 4.084 4.320 -0.002 0.000 0.210 330 K C 2.474 178.999 176.600 -0.125 0.000 1.049 330 K CA 2.044 58.243 56.287 -0.146 0.000 0.927 330 K CB -0.408 32.039 32.500 -0.089 0.000 0.713 330 K HN 0.660 nan 8.250 nan 0.000 0.443 331 E N 1.361 121.494 120.200 -0.112 0.000 2.058 331 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 331 E C 1.815 178.308 176.600 -0.178 0.000 0.997 331 E CA 1.846 58.181 56.400 -0.109 0.000 0.801 331 E CB -0.707 28.951 29.700 -0.070 0.000 0.746 331 E HN 0.326 nan 8.360 nan 0.000 0.450 332 M N 0.283 119.696 119.600 -0.310 0.000 2.086 332 M HA -0.117 4.362 4.480 -0.002 0.000 0.261 332 M C 2.781 179.026 176.300 -0.091 0.000 1.067 332 M CA 1.861 56.898 55.300 -0.439 0.000 1.116 332 M CB -0.269 31.893 32.600 -0.730 0.000 1.348 332 M HN 0.406 nan 8.290 nan 0.000 0.407 333 S N 0.229 115.841 115.700 -0.147 0.000 2.368 333 S HA -0.120 4.349 4.470 -0.002 0.000 0.225 333 S C 1.961 176.575 174.600 0.023 0.000 1.030 333 S CA 1.452 59.618 58.200 -0.056 0.000 0.999 333 S CB -0.151 62.986 63.200 -0.106 0.000 0.844 333 S HN 0.499 nan 8.310 nan 0.000 0.459 334 A N 1.357 124.196 122.820 0.032 0.000 1.930 334 A HA -0.004 4.315 4.320 -0.002 0.000 0.217 334 A C 2.215 179.845 177.584 0.075 0.000 1.175 334 A CA 1.385 53.471 52.037 0.083 0.000 0.627 334 A CB -0.644 18.372 19.000 0.027 0.000 0.815 334 A HN 0.576 nan 8.150 nan 0.000 0.443 335 R N -0.360 120.168 120.500 0.048 0.000 2.073 335 R HA -0.077 4.262 4.340 -0.002 0.000 0.234 335 R C 1.975 178.311 176.300 0.061 0.000 1.134 335 R CA 1.626 57.760 56.100 0.057 0.000 0.952 335 R CB -0.411 29.939 30.300 0.084 0.000 0.850 335 R HN 0.576 nan 8.270 nan 0.000 0.433 336 I N -0.013 120.601 120.570 0.073 0.000 2.151 336 I HA -0.357 3.812 4.170 -0.002 0.000 0.243 336 I C 2.291 178.386 176.117 -0.037 0.000 1.080 336 I CA 1.365 62.664 61.300 -0.002 0.000 1.339 336 I CB -0.506 37.473 38.000 -0.036 0.000 1.039 336 I HN 0.322 nan 8.210 nan 0.000 0.409 337 H N 0.890 119.978 119.070 0.030 0.000 2.387 337 H HA -0.084 4.471 4.556 -0.002 0.000 0.299 337 H C 2.461 177.791 175.328 0.003 0.000 1.090 337 H CA 1.308 57.362 56.048 0.010 0.000 1.332 337 H CB -0.181 29.582 29.762 0.001 0.000 1.386 337 H HN 0.325 nan 8.280 nan 0.000 0.516 338 R N -0.325 120.246 120.500 0.119 0.000 2.083 338 R HA -0.114 4.225 4.340 -0.002 0.000 0.237 338 R C 2.318 178.643 176.300 0.040 0.000 1.137 338 R CA 1.241 57.378 56.100 0.061 0.000 0.951 338 R CB -0.019 30.302 30.300 0.036 0.000 0.851 338 R HN 0.203 nan 8.270 nan 0.000 0.434 339 M N 0.249 119.865 119.600 0.026 0.000 2.229 339 M HA -0.102 4.377 4.480 -0.002 0.000 0.264 339 M C 2.032 178.342 176.300 0.017 0.000 1.063 339 M CA 1.499 56.804 55.300 0.008 0.000 1.114 339 M CB -0.793 31.799 32.600 -0.013 0.000 1.387 339 M HN 0.109 nan 8.290 nan 0.000 0.420 340 R N -0.390 120.130 120.500 0.032 0.000 2.080 340 R HA -0.092 4.247 4.340 -0.002 0.000 0.236 340 R C 2.475 178.812 176.300 0.062 0.000 1.137 340 R CA 1.798 57.925 56.100 0.046 0.000 0.943 340 R CB -0.575 29.767 30.300 0.069 0.000 0.846 340 R HN 0.298 nan 8.270 nan 0.000 0.431 341 S N 1.097 116.833 115.700 0.060 0.000 2.368 341 S HA -0.121 4.348 4.470 -0.002 0.000 0.225 341 S C 1.807 176.456 174.600 0.082 0.000 1.030 341 S CA 0.966 59.204 58.200 0.063 0.000 0.999 341 S CB -0.225 63.000 63.200 0.041 0.000 0.844 341 S HN 0.137 nan 8.310 nan 0.000 0.459 342 L N 1.335 122.586 121.223 0.047 0.000 2.056 342 L HA 0.070 4.409 4.340 -0.002 0.000 0.207 342 L C 2.029 178.902 176.870 0.005 0.000 1.078 342 L CA 1.407 56.261 54.840 0.023 0.000 0.749 342 L CB -0.777 41.286 42.059 0.008 0.000 0.901 342 L HN 0.276 nan 8.230 nan 0.000 0.433 343 L N -1.003 120.219 121.223 -0.001 0.000 2.056 343 L HA -0.221 4.118 4.340 -0.002 0.000 0.207 343 L C 2.656 179.488 176.870 -0.063 0.000 1.078 343 L CA 1.935 56.742 54.840 -0.056 0.000 0.749 343 L CB -1.056 40.959 42.059 -0.073 0.000 0.901 343 L HN 0.497 nan 8.230 nan 0.000 0.433 344 H N -0.326 118.699 119.070 -0.075 0.000 2.319 344 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 344 H C 1.895 177.203 175.328 -0.035 0.000 1.092 344 H CA 1.754 57.774 56.048 -0.046 0.000 1.302 344 H CB 0.213 29.977 29.762 0.004 0.000 1.373 344 H HN 0.470 nan 8.280 nan 0.000 0.497 345 A N 0.202 123.034 122.820 0.020 0.000 1.933 345 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 345 A C 2.751 180.278 177.584 -0.095 0.000 1.175 345 A CA 1.659 53.682 52.037 -0.023 0.000 0.628 345 A CB -0.618 18.403 19.000 0.035 0.000 0.814 345 A HN 0.495 nan 8.150 nan 0.000 0.444 346 S N -0.154 115.487 115.700 -0.099 0.000 2.402 346 S HA -0.037 4.432 4.470 -0.002 0.000 0.229 346 S C 1.751 176.245 174.600 -0.177 0.000 1.021 346 S CA 1.284 59.410 58.200 -0.123 0.000 0.974 346 S CB -0.366 62.766 63.200 -0.113 0.000 0.800 346 S HN 0.506 nan 8.310 nan 0.000 0.484 347 L N 0.880 121.960 121.223 -0.238 0.000 2.156 347 L HA -0.017 4.322 4.340 -0.002 0.000 0.208 347 L C 2.719 179.487 176.870 -0.169 0.000 1.095 347 L CA 0.998 55.674 54.840 -0.272 0.000 0.770 347 L CB -0.568 41.205 42.059 -0.476 0.000 0.914 347 L HN 0.317 nan 8.230 nan 0.000 0.439 348 A N 0.564 123.253 122.820 -0.218 0.000 1.897 348 A HA -0.180 4.139 4.320 -0.002 0.000 0.215 348 A C 2.655 180.189 177.584 -0.083 0.000 1.181 348 A CA 1.986 53.933 52.037 -0.151 0.000 0.620 348 A CB -0.685 18.190 19.000 -0.209 0.000 0.821 348 A HN 0.298 nan 8.150 nan 0.000 0.443 349 K N 0.298 120.641 120.400 -0.095 0.000 2.160 349 K HA -0.137 4.182 4.320 -0.002 0.000 0.206 349 K C 1.983 178.529 176.600 -0.089 0.000 1.047 349 K CA 1.822 58.064 56.287 -0.075 0.000 0.930 349 K CB -0.678 31.776 32.500 -0.077 0.000 0.720 349 K HN 0.655 nan 8.250 nan 0.000 0.450 350 R N -1.280 119.145 120.500 -0.124 0.000 2.317 350 R HA 0.123 4.462 4.340 -0.002 0.000 0.208 350 R C 1.171 177.428 176.300 -0.071 0.000 0.914 350 R CA 0.588 56.572 56.100 -0.193 0.000 1.060 350 R CB 0.063 30.142 30.300 -0.368 0.000 1.015 350 R HN 0.481 nan 8.270 nan 0.000 0.498 351 K N 0.818 121.222 120.400 0.008 0.000 3.035 351 K HA -0.182 4.137 4.320 -0.002 0.000 0.262 351 K C 0.019 176.737 176.600 0.197 0.000 1.024 351 K CA 1.609 57.947 56.287 0.086 0.000 0.748 351 K CB -3.126 29.416 32.500 0.070 0.000 1.247 351 K HN 0.317 nan 8.250 nan 0.000 0.482 352 T N 2.341 117.048 114.554 0.256 0.000 2.853 352 T HA 0.366 4.715 4.350 -0.002 0.000 0.298 352 T C -1.765 173.197 174.700 0.436 0.000 0.978 352 T CA -0.327 62.020 62.100 0.412 0.000 1.152 352 T CB 0.904 69.973 68.868 0.334 0.000 0.914 352 T HN 0.473 nan 8.240 nan 0.000 0.539 353 P HA 0.300 nan 4.420 nan 0.000 0.267 353 P C 0.228 177.726 177.300 0.331 0.000 1.200 353 P CA 0.003 63.255 63.100 0.253 0.000 0.772 353 P CB 0.514 32.334 31.700 0.200 0.000 0.855 354 G N 2.106 110.812 108.800 -0.156 0.000 2.788 354 G HA2 0.675 4.634 3.960 -0.002 0.000 0.293 354 G HA3 0.675 4.634 3.960 -0.002 0.000 0.293 354 G C -2.877 171.361 174.900 -1.104 0.000 1.305 354 G CA -1.601 42.952 45.100 -0.912 0.000 1.005 354 G HN 0.266 nan 8.290 nan 0.000 0.496 355 P HA 0.516 nan 4.420 nan 0.000 0.282 355 P C 0.582 177.426 177.300 -0.759 0.000 1.287 355 P CA 0.798 63.002 63.100 -1.494 0.000 0.792 355 P CB 1.064 32.083 31.700 -1.136 0.000 1.163 356 G N -0.524 107.961 108.800 -0.526 0.000 2.855 356 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.352 356 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.352 356 G C 0.901 175.656 174.900 -0.242 0.000 1.415 356 G CA 0.137 45.044 45.100 -0.322 0.000 0.871 356 G HN 0.564 nan 8.290 nan 0.000 0.543 357 S N -0.531 115.070 115.700 -0.165 0.000 2.368 357 S HA -0.071 4.398 4.470 -0.002 0.000 0.225 357 S C 2.250 176.778 174.600 -0.120 0.000 1.030 357 S CA 2.070 60.200 58.200 -0.117 0.000 0.999 357 S CB -0.326 62.825 63.200 -0.083 0.000 0.844 357 S HN 0.643 nan 8.310 nan 0.000 0.459 358 K N -0.001 120.316 120.400 -0.138 0.000 2.211 358 K HA 0.053 4.372 4.320 -0.002 0.000 0.203 358 K C 1.397 177.909 176.600 -0.147 0.000 1.050 358 K CA 0.627 56.843 56.287 -0.118 0.000 0.945 358 K CB -0.520 31.920 32.500 -0.100 0.000 0.732 358 K HN 0.544 nan 8.250 nan 0.000 0.451 359 G N 2.554 111.210 108.800 -0.239 0.000 2.249 359 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.273 359 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.273 359 G C 0.210 174.931 174.900 -0.300 0.000 1.036 359 G CA 0.904 45.827 45.100 -0.294 0.000 0.824 359 G HN 0.478 nan 8.290 nan 0.000 0.504 360 T N -4.610 109.767 114.554 -0.296 0.000 2.927 360 T HA 0.635 4.984 4.350 -0.002 0.000 0.286 360 T C 0.337 174.875 174.700 -0.270 0.000 1.040 360 T CA -0.588 61.397 62.100 -0.192 0.000 1.010 360 T CB 1.574 70.439 68.868 -0.004 0.000 1.177 360 T HN 0.319 nan 8.240 nan 0.000 0.546 361 W N -0.202 121.189 121.300 0.153 0.000 2.966 361 W HA 0.309 4.968 4.660 -0.002 0.000 0.406 361 W C 0.657 177.268 176.519 0.153 0.000 1.027 361 W CA -0.543 56.865 57.345 0.104 0.000 1.930 361 W CB 0.400 29.865 29.460 0.008 0.000 1.144 361 W HN 0.699 nan 8.180 nan 0.000 0.626 362 D N -0.244 120.392 120.400 0.394 0.000 2.263 362 D HA -0.205 4.434 4.640 -0.002 0.000 0.208 362 D C 2.247 178.644 176.300 0.162 0.000 0.971 362 D CA 1.338 55.484 54.000 0.243 0.000 0.867 362 D CB -0.399 40.501 40.800 0.167 0.000 0.929 362 D HN 0.392 nan 8.370 nan 0.000 0.492 363 H N 0.079 119.227 119.070 0.129 0.000 2.518 363 H HA -0.032 4.523 4.556 -0.002 0.000 0.289 363 H C 2.101 177.523 175.328 0.156 0.000 1.051 363 H CA 0.456 56.574 56.048 0.116 0.000 1.280 363 H CB -0.750 29.073 29.762 0.102 0.000 1.380 363 H HN 0.217 nan 8.280 nan 0.000 0.566 364 I N 0.833 121.343 120.570 -0.100 0.000 2.315 364 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 364 I C 2.498 178.631 176.117 0.026 0.000 1.117 364 I CA 0.874 62.166 61.300 -0.013 0.000 1.404 364 I CB -0.128 37.893 38.000 0.035 0.000 1.071 364 I HN 0.139 nan 8.210 nan 0.000 0.419 365 L N -0.061 121.150 121.223 -0.019 0.000 2.156 365 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 365 L C 2.476 179.364 176.870 0.030 0.000 1.095 365 L CA 1.717 56.530 54.840 -0.045 0.000 0.770 365 L CB -0.775 41.165 42.059 -0.199 0.000 0.914 365 L HN 0.405 nan 8.230 nan 0.000 0.439 366 T N -3.305 111.280 114.554 0.052 0.000 3.022 366 T HA 0.336 4.685 4.350 -0.002 0.000 0.250 366 T C 0.918 175.674 174.700 0.094 0.000 1.060 366 T CA 0.150 62.290 62.100 0.068 0.000 1.013 366 T CB -0.018 68.884 68.868 0.055 0.000 0.982 366 T HN 0.151 nan 8.240 nan 0.000 0.508 367 A N 2.494 125.382 122.820 0.112 0.000 2.565 367 A HA 0.458 4.777 4.320 -0.002 0.000 0.237 367 A C 0.303 177.942 177.584 0.091 0.000 1.053 367 A CA -0.194 51.914 52.037 0.118 0.000 0.755 367 A CB -0.290 18.798 19.000 0.146 0.000 0.980 367 A HN 0.463 nan 8.150 nan 0.000 0.506 368 I N 2.216 122.837 120.570 0.085 0.000 2.331 368 I HA 0.591 4.760 4.170 -0.002 0.000 0.292 368 I C 1.028 177.153 176.117 0.014 0.000 0.998 368 I CA 1.261 62.601 61.300 0.067 0.000 1.267 368 I CB -0.168 37.885 38.000 0.090 0.000 1.386 368 I HN 1.195 nan 8.210 nan 0.000 0.476 369 G N 6.391 115.167 108.800 -0.040 0.000 2.445 369 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.212 369 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.212 369 G C 0.350 175.088 174.900 -0.269 0.000 1.217 369 G CA -0.141 44.864 45.100 -0.157 0.000 1.002 369 G HN 0.396 nan 8.290 nan 0.000 0.574 370 M N -0.095 119.158 119.600 -0.578 0.000 2.447 370 M HA 0.325 4.804 4.480 -0.002 0.000 0.264 370 M C 0.262 176.164 176.300 -0.662 0.000 1.095 370 M CA 0.961 55.826 55.300 -0.724 0.000 1.125 370 M CB 0.049 31.955 32.600 -1.157 0.000 1.389 370 M HN 0.254 nan 8.290 nan 0.000 0.459 371 F N -0.839 119.061 119.950 -0.082 0.000 2.541 371 F HA 0.404 4.930 4.527 -0.002 0.000 0.331 371 F C 0.264 176.099 175.800 0.059 0.000 1.057 371 F CA -0.986 57.019 58.000 0.008 0.000 0.975 371 F CB 1.110 40.136 39.000 0.044 0.000 1.246 371 F HN -0.358 nan 8.300 nan 0.000 0.484 372 T N 1.284 116.038 114.554 0.333 0.000 2.812 372 T HA 0.288 4.637 4.350 -0.002 0.000 0.282 372 T C -1.064 173.869 174.700 0.389 0.000 0.990 372 T CA -0.355 61.930 62.100 0.308 0.000 0.960 372 T CB 0.769 69.760 68.868 0.205 0.000 0.948 372 T HN 0.308 nan 8.240 nan 0.000 0.438 373 F N 4.316 124.408 119.950 0.236 0.000 2.600 373 F HA 0.187 4.713 4.527 -0.002 0.000 0.345 373 F C 2.019 178.002 175.800 0.305 0.000 1.271 373 F CA -0.737 57.391 58.000 0.212 0.000 1.138 373 F CB -0.061 39.038 39.000 0.166 0.000 1.449 373 F HN 0.757 nan 8.300 nan 0.000 0.645 374 T N 0.258 114.954 114.554 0.236 0.000 2.867 374 T HA 0.046 4.395 4.350 -0.002 0.000 0.268 374 T C 1.891 176.836 174.700 0.408 0.000 1.057 374 T CA 1.018 63.375 62.100 0.428 0.000 1.136 374 T CB -0.548 68.549 68.868 0.381 0.000 0.874 374 T HN 1.017 nan 8.240 nan 0.000 0.466 375 G N 1.048 109.904 108.800 0.094 0.000 2.175 375 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.244 375 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.244 375 G C -0.002 175.052 174.900 0.257 0.000 0.982 375 G CA 0.068 45.187 45.100 0.032 0.000 0.641 375 G HN 0.671 nan 8.290 nan 0.000 0.527 376 L N 2.228 123.671 121.223 0.367 0.000 2.456 376 L HA 0.420 4.759 4.340 -0.002 0.000 0.272 376 L C 1.702 178.756 176.870 0.308 0.000 1.189 376 L CA 0.368 55.525 54.840 0.528 0.000 0.846 376 L CB 0.562 42.860 42.059 0.399 0.000 1.111 376 L HN 0.433 nan 8.230 nan 0.000 0.475 377 T N -0.368 114.332 114.554 0.242 0.000 2.788 377 T HA 0.214 4.563 4.350 -0.002 0.000 0.287 377 T C -1.833 172.844 174.700 -0.040 0.000 1.007 377 T CA -1.671 60.406 62.100 -0.038 0.000 1.005 377 T CB 1.062 69.737 68.868 -0.321 0.000 1.012 377 T HN 0.350 nan 8.240 nan 0.000 0.530 378 P HA -0.097 nan 4.420 nan 0.000 0.216 378 P C 1.215 178.500 177.300 -0.026 0.000 1.150 378 P CA 1.139 64.227 63.100 -0.020 0.000 0.843 378 P CB 0.015 31.702 31.700 -0.022 0.000 0.787 379 E N -1.602 118.537 120.200 -0.103 0.000 2.051 379 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 379 E C 1.952 178.555 176.600 0.005 0.000 0.991 379 E CA 1.270 57.616 56.400 -0.090 0.000 0.799 379 E CB -1.075 28.506 29.700 -0.199 0.000 0.748 379 E HN 0.520 nan 8.360 nan 0.000 0.449 380 H N -0.562 118.499 119.070 -0.015 0.000 2.387 380 H HA -0.078 4.477 4.556 -0.002 0.000 0.299 380 H C 2.003 177.377 175.328 0.078 0.000 1.090 380 H CA 1.004 57.060 56.048 0.013 0.000 1.332 380 H CB 0.111 29.860 29.762 -0.022 0.000 1.386 380 H HN -0.026 nan 8.280 nan 0.000 0.516 381 V N 0.986 121.001 119.914 0.169 0.000 2.307 381 V HA -0.235 3.883 4.120 -0.002 0.000 0.245 381 V C 1.812 177.952 176.094 0.077 0.000 1.045 381 V CA 1.879 64.242 62.300 0.106 0.000 1.024 381 V CB -0.282 31.586 31.823 0.074 0.000 0.651 381 V HN 0.475 nan 8.190 nan 0.000 0.449 382 D N -0.978 119.469 120.400 0.079 0.000 2.104 382 D HA -0.230 4.409 4.640 -0.002 0.000 0.194 382 D C 1.938 178.292 176.300 0.089 0.000 0.994 382 D CA 1.835 55.872 54.000 0.062 0.000 0.830 382 D CB -0.339 40.500 40.800 0.065 0.000 0.959 382 D HN 0.580 nan 8.370 nan 0.000 0.452 383 Y N 1.253 121.575 120.300 0.037 0.000 2.145 383 Y HA -0.170 4.379 4.550 -0.002 0.000 0.286 383 Y C 2.325 178.293 175.900 0.113 0.000 1.145 383 Y CA 1.314 59.458 58.100 0.073 0.000 1.148 383 Y CB -0.318 38.200 38.460 0.097 0.000 0.981 383 Y HN -0.097 nan 8.280 nan 0.000 0.507 384 L N 0.389 121.721 121.223 0.182 0.000 2.131 384 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 384 L C 2.586 179.442 176.870 -0.025 0.000 1.092 384 L CA 1.845 56.740 54.840 0.091 0.000 0.759 384 L CB -0.528 41.557 42.059 0.044 0.000 0.903 384 L HN 0.193 nan 8.230 nan 0.000 0.435 385 K N -0.139 120.183 120.400 -0.129 0.000 2.001 385 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 385 K C 2.055 178.518 176.600 -0.229 0.000 1.048 385 K CA 1.196 57.278 56.287 -0.342 0.000 0.932 385 K CB 0.132 32.416 32.500 -0.360 0.000 0.715 385 K HN 0.164 nan 8.250 nan 0.000 0.437 386 E N 0.097 120.206 120.200 -0.152 0.000 2.076 386 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 386 E C 2.259 178.741 176.600 -0.197 0.000 0.979 386 E CA 1.632 57.952 56.400 -0.134 0.000 0.807 386 E CB -0.043 29.604 29.700 -0.089 0.000 0.761 386 E HN 0.402 nan 8.360 nan 0.000 0.454 387 K N -0.156 120.043 120.400 -0.335 0.000 2.166 387 K HA -0.030 4.289 4.320 -0.002 0.000 0.201 387 K C 1.541 177.862 176.600 -0.465 0.000 1.052 387 K CA 0.793 56.775 56.287 -0.508 0.000 0.969 387 K CB -0.639 31.298 32.500 -0.938 0.000 0.761 387 K HN 0.160 nan 8.250 nan 0.000 0.459 388 W N -0.321 120.840 121.300 -0.232 0.000 2.871 388 W HA 0.341 4.999 4.660 -0.002 0.000 0.340 388 W C 0.480 177.045 176.519 0.076 0.000 1.058 388 W CA 0.220 57.516 57.345 -0.082 0.000 1.633 388 W CB 0.572 29.920 29.460 -0.187 0.000 1.067 388 W HN 0.080 nan 8.180 nan 0.000 0.554 389 S N 1.107 116.899 115.700 0.153 0.000 3.698 389 S HA -0.207 4.262 4.470 -0.002 0.000 0.338 389 S C -0.201 174.570 174.600 0.284 0.000 1.089 389 S CA 0.496 58.801 58.200 0.175 0.000 0.991 389 S CB -1.978 61.381 63.200 0.264 0.000 0.909 389 S HN 0.200 nan 8.310 nan 0.000 0.485 390 I N 1.558 122.194 120.570 0.110 0.000 2.355 390 I HA 0.348 4.517 4.170 -0.002 0.000 0.288 390 I C -0.389 175.725 176.117 -0.005 0.000 0.999 390 I CA -0.501 60.903 61.300 0.174 0.000 1.163 390 I CB 1.038 39.110 38.000 0.121 0.000 1.316 390 I HN 0.167 nan 8.210 nan 0.000 0.454 391 Y N 7.074 127.458 120.300 0.139 0.000 2.434 391 Y HA 0.502 5.051 4.550 -0.002 0.000 0.341 391 Y C -0.060 175.887 175.900 0.077 0.000 0.965 391 Y CA -0.459 57.709 58.100 0.113 0.000 1.205 391 Y CB 0.806 39.344 38.460 0.131 0.000 1.121 391 Y HN 0.356 nan 8.280 nan 0.000 0.507 392 L N 2.733 124.045 121.223 0.149 0.000 2.313 392 L HA 0.591 4.930 4.340 -0.002 0.000 0.268 392 L C -0.411 176.532 176.870 0.121 0.000 1.010 392 L CA -1.491 53.425 54.840 0.126 0.000 0.814 392 L CB 1.485 43.599 42.059 0.091 0.000 1.304 392 L HN 0.180 nan 8.230 nan 0.000 0.441 393 V N 1.462 121.439 119.914 0.105 0.000 2.508 393 V HA -0.007 4.112 4.120 -0.002 0.000 0.281 393 V C 1.172 177.299 176.094 0.054 0.000 1.041 393 V CA 0.008 62.355 62.300 0.079 0.000 1.016 393 V CB 0.994 32.852 31.823 0.059 0.000 0.984 393 V HN 0.761 nan 8.190 nan 0.000 0.478 394 K N 4.812 125.243 120.400 0.052 0.000 2.002 394 K HA -0.044 4.275 4.320 -0.002 0.000 0.209 394 K C 1.085 177.694 176.600 0.015 0.000 1.048 394 K CA 1.326 57.635 56.287 0.037 0.000 0.930 394 K CB -0.147 32.376 32.500 0.039 0.000 0.714 394 K HN 0.827 nan 8.250 nan 0.000 0.438 395 A N 0.630 123.466 122.820 0.026 0.000 2.526 395 A HA 0.309 4.628 4.320 -0.002 0.000 0.267 395 A C 0.976 178.530 177.584 -0.051 0.000 1.095 395 A CA 0.641 52.696 52.037 0.030 0.000 0.775 395 A CB -0.996 18.056 19.000 0.087 0.000 1.036 395 A HN 0.753 nan 8.150 nan 0.000 0.510 396 G N 1.894 110.578 108.800 -0.193 0.000 2.189 396 G HA2 0.086 4.045 3.960 -0.002 0.000 0.267 396 G HA3 0.086 4.045 3.960 -0.002 0.000 0.267 396 G C 1.643 176.214 174.900 -0.549 0.000 0.975 396 G CA 0.915 45.578 45.100 -0.729 0.000 0.644 396 G HN 2.760 nan 8.290 nan 0.000 0.537 397 G N -0.432 108.257 108.800 -0.186 0.000 2.323 397 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.292 397 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.292 397 G C 0.309 175.197 174.900 -0.020 0.000 1.040 397 G CA 1.274 46.350 45.100 -0.040 0.000 0.942 397 G HN 1.225 nan 8.290 nan 0.000 0.506 398 R N -0.385 120.100 120.500 -0.025 0.000 2.484 398 R HA 0.390 4.729 4.340 -0.002 0.000 0.293 398 R C 0.585 176.975 176.300 0.149 0.000 1.023 398 R CA 0.033 56.183 56.100 0.084 0.000 1.037 398 R CB 0.164 30.493 30.300 0.048 0.000 0.951 398 R HN 0.440 nan 8.270 nan 0.000 0.418 399 M N 3.788 123.528 119.600 0.234 0.000 2.243 399 M HA 0.150 4.629 4.480 -0.002 0.000 0.324 399 M C -0.880 175.624 176.300 0.341 0.000 1.031 399 M CA -0.263 55.173 55.300 0.227 0.000 0.949 399 M CB 1.931 34.620 32.600 0.147 0.000 1.615 399 M HN 0.517 nan 8.290 nan 0.000 0.430 400 S N 5.358 121.233 115.700 0.291 0.000 2.400 400 S HA 0.216 4.685 4.470 -0.002 0.000 0.295 400 S C 1.207 175.809 174.600 0.003 0.000 1.113 400 S CA -0.732 57.558 58.200 0.150 0.000 1.064 400 S CB 0.434 63.712 63.200 0.130 0.000 0.990 400 S HN 0.868 nan 8.310 nan 0.000 0.502 401 M N 3.382 122.949 119.600 -0.055 0.000 2.374 401 M HA -0.041 4.438 4.480 -0.002 0.000 0.264 401 M C 2.052 178.304 176.300 -0.080 0.000 1.067 401 M CA 0.740 56.008 55.300 -0.053 0.000 1.103 401 M CB -2.050 30.517 32.600 -0.056 0.000 1.402 401 M HN 0.698 nan 8.290 nan 0.000 0.444 402 C N 0.435 119.666 119.300 -0.116 0.000 2.419 402 C HA -0.033 4.426 4.460 -0.002 0.000 0.281 402 C C 2.717 177.595 174.990 -0.187 0.000 1.336 402 C CA 0.930 59.854 59.018 -0.156 0.000 1.770 402 C CB -1.947 25.704 27.740 -0.147 0.000 1.929 402 C HN 0.699 nan 8.230 nan 0.000 0.509 403 G N -0.110 108.611 108.800 -0.131 0.000 2.776 403 G HA2 0.164 4.123 3.960 -0.002 0.000 0.209 403 G HA3 0.164 4.123 3.960 -0.002 0.000 0.209 403 G C 0.495 175.345 174.900 -0.083 0.000 1.145 403 G CA 0.088 45.113 45.100 -0.123 0.000 0.791 403 G HN 0.485 nan 8.290 nan 0.000 0.530 404 L N 1.275 122.455 121.223 -0.072 0.000 2.375 404 L HA 0.529 4.868 4.340 -0.002 0.000 0.271 404 L C 0.675 177.510 176.870 -0.059 0.000 1.107 404 L CA -0.509 54.305 54.840 -0.044 0.000 0.806 404 L CB 1.747 43.785 42.059 -0.034 0.000 1.146 404 L HN 0.117 nan 8.230 nan 0.000 0.447 405 T N -2.770 111.762 114.554 -0.037 0.000 2.865 405 T HA 0.288 4.637 4.350 -0.002 0.000 0.294 405 T C 0.562 175.250 174.700 -0.021 0.000 1.119 405 T CA -0.806 61.270 62.100 -0.040 0.000 1.007 405 T CB 1.665 70.509 68.868 -0.040 0.000 1.225 405 T HN 0.588 nan 8.240 nan 0.000 0.515 406 E N 0.459 120.647 120.200 -0.020 0.000 2.160 406 E HA -0.103 4.246 4.350 -0.002 0.000 0.195 406 E C 2.008 178.607 176.600 -0.003 0.000 0.991 406 E CA 1.501 57.895 56.400 -0.010 0.000 0.810 406 E CB -0.146 29.548 29.700 -0.010 0.000 0.742 406 E HN 0.604 nan 8.360 nan 0.000 0.466 407 S N 0.631 116.328 115.700 -0.005 0.000 2.447 407 S HA -0.114 4.355 4.470 -0.002 0.000 0.233 407 S C 1.324 175.931 174.600 0.012 0.000 1.006 407 S CA 1.250 59.450 58.200 -0.001 0.000 0.957 407 S CB -0.125 63.068 63.200 -0.011 0.000 0.773 407 S HN 0.412 nan 8.310 nan 0.000 0.507 408 N N -0.745 117.969 118.700 0.023 0.000 2.166 408 N HA 0.137 4.876 4.740 -0.002 0.000 0.213 408 N C 1.097 176.661 175.510 0.089 0.000 1.222 408 N CA -0.048 53.043 53.050 0.069 0.000 0.900 408 N CB -1.017 37.505 38.487 0.059 0.000 1.055 408 N HN 0.158 nan 8.380 nan 0.000 0.515 409 C N 0.620 119.940 119.300 0.033 0.000 2.413 409 C HA -0.079 4.380 4.460 -0.002 0.000 0.276 409 C C 2.243 177.222 174.990 -0.019 0.000 1.236 409 C CA 1.486 60.502 59.018 -0.002 0.000 1.735 409 C CB -1.119 26.610 27.740 -0.018 0.000 2.031 409 C HN 0.542 nan 8.230 nan 0.000 0.474 410 D N -1.430 118.972 120.400 0.002 0.000 2.144 410 D HA -0.160 4.479 4.640 -0.002 0.000 0.200 410 D C 1.854 178.152 176.300 -0.004 0.000 0.978 410 D CA 0.983 54.972 54.000 -0.019 0.000 0.833 410 D CB -0.264 40.536 40.800 -0.000 0.000 0.961 410 D HN 0.630 nan 8.370 nan 0.000 0.470 411 Y N 0.294 120.563 120.300 -0.052 0.000 2.145 411 Y HA -0.205 4.344 4.550 -0.002 0.000 0.286 411 Y C 2.072 177.889 175.900 -0.139 0.000 1.145 411 Y CA 1.348 59.425 58.100 -0.038 0.000 1.148 411 Y CB -0.389 38.096 38.460 0.041 0.000 0.981 411 Y HN -0.113 nan 8.280 nan 0.000 0.507 412 V N 0.404 120.279 119.914 -0.065 0.000 2.343 412 V HA -0.331 3.788 4.120 -0.002 0.000 0.247 412 V C 2.678 178.560 176.094 -0.354 0.000 1.051 412 V CA 1.765 63.936 62.300 -0.216 0.000 1.036 412 V CB -1.600 30.171 31.823 -0.086 0.000 0.654 412 V HN 0.574 nan 8.190 nan 0.000 0.451 413 A N -0.497 122.150 122.820 -0.288 0.000 1.908 413 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 413 A C 2.306 179.678 177.584 -0.353 0.000 1.181 413 A CA 2.122 53.967 52.037 -0.321 0.000 0.627 413 A CB -0.512 18.342 19.000 -0.245 0.000 0.818 413 A HN 0.630 nan 8.150 nan 0.000 0.445 414 E N -0.230 119.735 120.200 -0.392 0.000 2.051 414 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 414 E C 2.215 178.330 176.600 -0.808 0.000 0.991 414 E CA 1.002 57.135 56.400 -0.444 0.000 0.799 414 E CB -0.261 29.232 29.700 -0.345 0.000 0.748 414 E HN 0.528 nan 8.360 nan 0.000 0.449 415 A N 1.163 123.161 122.820 -1.369 0.000 1.908 415 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 415 A C 2.168 179.206 177.584 -0.910 0.000 1.181 415 A CA 1.463 52.319 52.037 -1.968 0.000 0.627 415 A CB -0.670 17.273 19.000 -1.763 0.000 0.818 415 A HN 0.333 nan 8.150 nan 0.000 0.445 416 I N -1.630 118.589 120.570 -0.585 0.000 2.179 416 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 416 I C 2.506 178.462 176.117 -0.270 0.000 1.088 416 I CA 1.857 62.931 61.300 -0.377 0.000 1.357 416 I CB -0.521 37.236 38.000 -0.406 0.000 1.051 416 I HN 0.552 nan 8.210 nan 0.000 0.409 417 H N 0.835 119.717 119.070 -0.313 0.000 2.319 417 H HA -0.265 4.290 4.556 -0.002 0.000 0.299 417 H C 1.900 177.147 175.328 -0.135 0.000 1.092 417 H CA 2.396 58.336 56.048 -0.179 0.000 1.302 417 H CB -0.144 29.521 29.762 -0.162 0.000 1.373 417 H HN 0.298 nan 8.280 nan 0.000 0.497 418 D N -0.341 120.010 120.400 -0.082 0.000 2.097 418 D HA -0.140 4.499 4.640 -0.002 0.000 0.195 418 D C 2.269 178.536 176.300 -0.056 0.000 0.989 418 D CA 1.567 55.588 54.000 0.035 0.000 0.827 418 D CB -0.535 40.451 40.800 0.310 0.000 0.966 418 D HN 0.501 nan 8.370 nan 0.000 0.456 419 A N -0.176 122.584 122.820 -0.100 0.000 1.883 419 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 419 A C 2.523 179.879 177.584 -0.381 0.000 1.186 419 A CA 1.834 53.730 52.037 -0.236 0.000 0.624 419 A CB -0.826 18.105 19.000 -0.115 0.000 0.822 419 A HN 0.229 nan 8.150 nan 0.000 0.444 420 V N -0.694 118.955 119.914 -0.442 0.000 2.591 420 V HA -0.143 3.976 4.120 -0.002 0.000 0.249 420 V C 2.634 178.565 176.094 -0.272 0.000 1.053 420 V CA 2.167 64.198 62.300 -0.448 0.000 1.068 420 V CB -0.951 30.712 31.823 -0.267 0.000 0.689 420 V HN 0.586 nan 8.190 nan 0.000 0.462 421 T N -0.220 114.158 114.554 -0.292 0.000 2.788 421 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 421 T C 1.858 176.460 174.700 -0.163 0.000 1.044 421 T CA 1.391 63.350 62.100 -0.234 0.000 1.139 421 T CB -0.141 68.565 68.868 -0.270 0.000 0.867 421 T HN 0.457 nan 8.240 nan 0.000 0.454 422 K N 0.214 120.497 120.400 -0.194 0.000 2.361 422 K HA 0.210 4.529 4.320 -0.002 0.000 0.196 422 K C 0.067 176.557 176.600 -0.184 0.000 1.039 422 K CA 0.552 56.725 56.287 -0.189 0.000 1.001 422 K CB 0.287 32.628 32.500 -0.264 0.000 0.795 422 K HN 0.276 nan 8.250 nan 0.000 0.495 423 L N 1.737 122.858 121.223 -0.171 0.000 2.470 423 L HA 0.321 4.660 4.340 -0.002 0.000 0.256 423 L C -2.712 174.100 176.870 -0.097 0.000 1.357 423 L CA -1.980 52.785 54.840 -0.124 0.000 0.902 423 L CB 1.159 43.137 42.059 -0.135 0.000 1.121 423 L HN -0.232 nan 8.230 nan 0.000 0.507 424 P HA 0.057 nan 4.420 nan 0.000 0.268 424 P C -0.153 177.072 177.300 -0.125 0.000 1.208 424 P CA 0.128 63.164 63.100 -0.106 0.000 0.777 424 P CB 0.403 32.086 31.700 -0.030 0.000 0.875 425 F N -0.342 119.646 119.950 0.064 0.000 2.595 425 F HA 0.228 4.754 4.527 -0.002 0.000 0.359 425 F C 1.803 177.598 175.800 -0.009 0.000 1.147 425 F CA 0.464 58.483 58.000 0.031 0.000 1.341 425 F CB -0.270 38.736 39.000 0.011 0.000 1.104 425 F HN 0.234 nan 8.300 nan 0.000 0.603 426 K N 0.000 120.501 120.400 0.168 0.000 2.780 426 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 426 K CA 0.000 56.331 56.287 0.074 0.000 0.838 426 K CB 0.000 32.526 32.500 0.043 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543