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 2p4j_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLCGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSACH VHDEFRTAAV EGPFVTLDME DCGYN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.641 176.600 0.068 0.000 1.382 1 E CA 0.000 56.432 56.400 0.053 0.000 0.976 1 E CB 0.000 29.739 29.700 0.066 0.000 0.812 2 M N 1.377 121.012 119.600 0.060 0.000 2.367 2 M HA 0.254 4.734 4.480 0.001 0.000 0.256 2 M C 0.248 176.570 176.300 0.037 0.000 1.091 2 M CA 0.006 55.349 55.300 0.072 0.000 1.049 2 M CB 1.573 34.227 32.600 0.090 0.000 1.406 2 M HN -0.102 nan 8.290 nan 0.000 0.498 3 V N 2.564 122.485 119.914 0.012 0.000 2.673 3 V HA -0.101 4.019 4.120 0.001 0.000 0.303 3 V C 0.122 176.193 176.094 -0.038 0.000 1.046 3 V CA 0.880 63.173 62.300 -0.010 0.000 1.126 3 V CB 0.412 32.222 31.823 -0.022 0.000 0.934 3 V HN 0.577 nan 8.190 nan 0.000 0.487 4 D N 2.450 122.828 120.400 -0.037 0.000 2.981 4 D HA -0.171 4.469 4.640 0.001 0.000 0.223 4 D C 0.801 177.059 176.300 -0.071 0.000 1.151 4 D CA 1.174 55.142 54.000 -0.055 0.000 0.827 4 D CB -1.050 39.711 40.800 -0.065 0.000 1.101 4 D HN 0.898 nan 8.370 nan 0.000 0.426 5 N N 0.239 118.915 118.700 -0.040 0.000 2.370 5 N HA -0.000 4.740 4.740 0.001 0.000 0.198 5 N C 0.197 175.709 175.510 0.003 0.000 1.156 5 N CA 0.226 53.270 53.050 -0.009 0.000 0.839 5 N CB 0.179 38.715 38.487 0.080 0.000 0.989 5 N HN 0.371 nan 8.380 nan 0.000 0.468 6 L N -0.170 121.029 121.223 -0.040 0.000 2.322 6 L HA 0.575 4.915 4.340 0.001 0.000 0.269 6 L C 0.303 177.079 176.870 -0.157 0.000 1.012 6 L CA -0.929 53.859 54.840 -0.088 0.000 0.815 6 L CB 1.830 43.850 42.059 -0.064 0.000 1.295 6 L HN -0.035 nan 8.230 nan 0.000 0.438 7 R N -0.236 120.038 120.500 -0.376 0.000 2.799 7 R HA 0.601 4.942 4.340 0.001 0.000 0.270 7 R C -0.347 175.598 176.300 -0.591 0.000 1.010 7 R CA -0.392 55.422 56.100 -0.476 0.000 0.916 7 R CB 2.037 32.002 30.300 -0.559 0.000 1.228 7 R HN 0.848 nan 8.270 nan 0.000 0.469 8 G N 1.503 110.128 108.800 -0.291 0.000 2.189 8 G HA2 -0.195 3.766 3.960 0.001 0.000 0.113 8 G HA3 -0.195 3.766 3.960 0.001 0.000 0.113 8 G C -0.357 174.377 174.900 -0.277 0.000 1.038 8 G CA -0.433 44.532 45.100 -0.225 0.000 0.704 8 G HN 0.423 nan 8.290 nan 0.000 0.490 9 K N 0.808 121.153 120.400 -0.092 0.000 2.339 9 K HA 0.482 4.802 4.320 0.001 0.000 0.286 9 K C 1.245 177.773 176.600 -0.120 0.000 1.050 9 K CA 0.481 56.744 56.287 -0.040 0.000 0.956 9 K CB 0.118 32.605 32.500 -0.020 0.000 0.990 9 K HN 0.502 nan 8.250 nan 0.000 0.475 10 S N 1.317 116.936 115.700 -0.136 0.000 3.521 10 S HA -0.175 4.295 4.470 0.001 0.000 0.328 10 S C 0.293 174.814 174.600 -0.132 0.000 1.165 10 S CA 0.846 58.961 58.200 -0.142 0.000 0.941 10 S CB -1.204 61.885 63.200 -0.185 0.000 0.951 10 S HN 1.002 nan 8.310 nan 0.000 0.539 11 G N -0.332 108.361 108.800 -0.177 0.000 2.828 11 G HA2 0.569 4.529 3.960 0.001 0.000 0.244 11 G HA3 0.569 4.529 3.960 0.001 0.000 0.244 11 G C -0.279 174.541 174.900 -0.134 0.000 1.365 11 G CA -0.323 44.700 45.100 -0.127 0.000 1.041 11 G HN 0.220 nan 8.290 nan 0.000 0.560 12 Q N 0.474 120.243 119.800 -0.051 0.000 2.553 12 Q HA 0.439 4.779 4.340 0.001 0.000 0.395 12 Q C 0.074 176.155 176.000 0.135 0.000 0.971 12 Q CA 0.059 55.863 55.803 0.002 0.000 1.090 12 Q CB 0.582 29.319 28.738 -0.001 0.000 1.328 12 Q HN 1.082 nan 8.270 nan 0.000 0.413 13 G N 0.555 109.316 108.800 -0.065 0.000 2.435 13 G HA2 -0.078 3.883 3.960 0.001 0.000 0.603 13 G HA3 -0.078 3.883 3.960 0.001 0.000 0.603 13 G C -1.643 173.145 174.900 -0.187 0.000 1.496 13 G CA -1.036 44.008 45.100 -0.093 0.000 0.896 13 G HN 0.172 nan 8.290 nan 0.000 0.657 14 Y N 1.309 121.564 120.300 -0.074 0.000 2.341 14 Y HA 0.618 5.168 4.550 0.001 0.000 0.340 14 Y C 0.719 176.535 175.900 -0.140 0.000 0.997 14 Y CA -0.302 57.716 58.100 -0.137 0.000 1.149 14 Y CB 1.231 39.615 38.460 -0.126 0.000 1.171 14 Y HN 0.726 nan 8.280 nan 0.000 0.494 15 Y N 0.787 121.112 120.300 0.042 0.000 2.602 15 Y HA 0.833 5.383 4.550 0.001 0.000 0.342 15 Y C -1.579 174.344 175.900 0.039 0.000 1.029 15 Y CA -1.760 56.333 58.100 -0.011 0.000 1.080 15 Y CB 0.883 39.351 38.460 0.013 0.000 1.284 15 Y HN 0.350 nan 8.280 nan 0.000 0.485 16 V N 1.049 121.083 119.914 0.201 0.000 2.960 16 V HA 0.449 4.569 4.120 0.001 0.000 0.315 16 V C -0.846 175.370 176.094 0.203 0.000 1.087 16 V CA -0.899 61.486 62.300 0.141 0.000 0.982 16 V CB 1.917 33.775 31.823 0.058 0.000 1.039 16 V HN 0.986 nan 8.190 nan 0.000 0.437 17 E N 4.107 124.412 120.200 0.175 0.000 2.331 17 E HA 0.552 4.903 4.350 0.001 0.000 0.272 17 E C -0.846 175.789 176.600 0.058 0.000 1.036 17 E CA -0.298 56.184 56.400 0.136 0.000 0.864 17 E CB 1.039 30.818 29.700 0.132 0.000 1.035 17 E HN 0.673 nan 8.360 nan 0.000 0.408 18 M N 1.772 121.397 119.600 0.042 0.000 2.618 18 M HA 0.321 4.801 4.480 0.001 0.000 0.281 18 M C -1.036 175.272 176.300 0.014 0.000 1.267 18 M CA -0.920 54.386 55.300 0.011 0.000 0.845 18 M CB 2.561 35.166 32.600 0.008 0.000 1.732 18 M HN 0.609 nan 8.290 nan 0.000 0.461 19 T N -0.250 114.310 114.554 0.010 0.000 2.861 19 T HA 0.816 5.166 4.350 0.001 0.000 0.287 19 T C -0.732 173.982 174.700 0.024 0.000 1.003 19 T CA -0.788 61.320 62.100 0.013 0.000 0.977 19 T CB 1.560 70.434 68.868 0.010 0.000 0.996 19 T HN 0.676 nan 8.240 nan 0.000 0.448 20 V N -0.946 118.973 119.914 0.009 0.000 2.789 20 V HA 1.001 5.121 4.120 0.001 0.000 0.311 20 V C 0.449 176.589 176.094 0.078 0.000 1.073 20 V CA 0.074 62.372 62.300 -0.003 0.000 0.921 20 V CB 0.715 32.402 31.823 -0.226 0.000 1.009 20 V HN 2.033 nan 8.190 nan 0.000 0.426 21 G N 2.776 111.656 108.800 0.134 0.000 2.829 21 G HA2 0.078 4.038 3.960 0.001 0.000 0.628 21 G HA3 0.078 4.038 3.960 0.001 0.000 0.628 21 G C -0.349 174.623 174.900 0.120 0.000 1.412 21 G CA -0.223 44.989 45.100 0.186 0.000 0.864 21 G HN 1.740 nan 8.290 nan 0.000 0.544 22 S N 2.623 118.391 115.700 0.112 0.000 2.659 22 S HA 0.704 5.175 4.470 0.001 0.000 0.312 22 S C -2.070 172.567 174.600 0.063 0.000 1.114 22 S CA -0.617 57.628 58.200 0.075 0.000 1.063 22 S CB 2.582 65.822 63.200 0.068 0.000 0.996 22 S HN 0.771 nan 8.310 nan 0.000 0.478 23 P HA 0.299 nan 4.420 nan 0.000 0.274 23 P C -2.887 174.440 177.300 0.046 0.000 1.237 23 P CA -1.747 61.376 63.100 0.038 0.000 0.793 23 P CB -0.739 30.975 31.700 0.024 0.000 0.977 24 P HA 0.052 nan 4.420 nan 0.000 0.262 24 P C -0.456 176.863 177.300 0.032 0.000 1.182 24 P CA 0.787 63.909 63.100 0.035 0.000 0.761 24 P CB 0.121 31.833 31.700 0.020 0.000 0.795 25 Q N 1.621 121.445 119.800 0.041 0.000 2.348 25 Q HA 0.283 4.624 4.340 0.001 0.000 0.265 25 Q C -0.370 175.639 176.000 0.014 0.000 0.998 25 Q CA -0.486 55.337 55.803 0.033 0.000 0.831 25 Q CB 1.208 29.994 28.738 0.080 0.000 1.251 25 Q HN 0.360 nan 8.270 nan 0.000 0.456 26 T N 3.839 118.394 114.554 0.002 0.000 2.851 26 T HA 0.425 4.776 4.350 0.001 0.000 0.298 26 T C -0.226 174.472 174.700 -0.002 0.000 0.977 26 T CA 0.003 62.104 62.100 0.002 0.000 1.126 26 T CB 0.178 69.048 68.868 0.004 0.000 0.916 26 T HN 0.343 nan 8.240 nan 0.000 0.529 27 L N 3.593 124.820 121.223 0.008 0.000 2.493 27 L HA 0.403 4.743 4.340 0.001 0.000 0.265 27 L C -0.132 176.760 176.870 0.037 0.000 0.954 27 L CA -0.872 53.970 54.840 0.004 0.000 0.844 27 L CB 2.159 44.210 42.059 -0.014 0.000 1.302 27 L HN 0.572 nan 8.230 nan 0.000 0.405 28 N N 3.451 122.163 118.700 0.019 0.000 2.458 28 N HA 0.455 5.196 4.740 0.001 0.000 0.270 28 N C -1.015 174.558 175.510 0.105 0.000 1.102 28 N CA -0.487 52.592 53.050 0.049 0.000 0.967 28 N CB 1.111 39.464 38.487 -0.224 0.000 1.078 28 N HN 0.257 nan 8.380 nan 0.000 0.471 29 I N 3.095 123.764 120.570 0.165 0.000 2.433 29 I HA 0.214 4.384 4.170 0.001 0.000 0.292 29 I C -0.041 176.106 176.117 0.050 0.000 1.001 29 I CA -0.873 60.505 61.300 0.129 0.000 1.119 29 I CB 1.308 39.389 38.000 0.135 0.000 1.289 29 I HN 0.415 nan 8.210 nan 0.000 0.438 30 L N 7.457 128.560 121.223 -0.201 0.000 2.462 30 L HA 0.204 4.544 4.340 0.001 0.000 0.272 30 L C -0.168 176.537 176.870 -0.276 0.000 1.166 30 L CA 0.242 54.770 54.840 -0.519 0.000 0.880 30 L CB 0.773 42.008 42.059 -1.374 0.000 1.142 30 L HN 0.339 nan 8.230 nan 0.000 0.473 31 V N 5.159 124.964 119.914 -0.182 0.000 2.470 31 V HA 0.172 4.292 4.120 0.001 0.000 0.276 31 V C -0.254 175.747 176.094 -0.156 0.000 1.040 31 V CA -0.043 62.170 62.300 -0.144 0.000 1.008 31 V CB 0.922 32.684 31.823 -0.103 0.000 0.990 31 V HN 0.845 nan 8.190 nan 0.000 0.477 32 D N 2.719 123.039 120.400 -0.134 0.000 2.421 32 D HA 0.279 4.919 4.640 0.001 0.000 0.254 32 D C 0.914 177.195 176.300 -0.032 0.000 1.238 32 D CA -0.185 53.766 54.000 -0.082 0.000 0.919 32 D CB 1.557 42.319 40.800 -0.063 0.000 1.152 32 D HN 0.592 nan 8.370 nan 0.000 0.552 33 T N -0.140 114.395 114.554 -0.032 0.000 3.148 33 T HA 0.164 4.515 4.350 0.001 0.000 0.253 33 T C 1.597 176.437 174.700 0.233 0.000 1.134 33 T CA 0.231 62.357 62.100 0.044 0.000 1.051 33 T CB 0.347 69.097 68.868 -0.197 0.000 0.959 33 T HN 0.302 nan 8.240 nan 0.000 0.525 34 G N 1.017 109.926 108.800 0.181 0.000 3.042 34 G HA2 0.375 4.336 3.960 0.001 0.000 0.212 34 G HA3 0.375 4.336 3.960 0.001 0.000 0.212 34 G C 0.499 175.546 174.900 0.245 0.000 1.166 34 G CA 0.206 45.457 45.100 0.251 0.000 0.767 34 G HN 0.743 nan 8.290 nan 0.000 0.546 35 S N -1.739 114.071 115.700 0.184 0.000 2.806 35 S HA 0.670 5.141 4.470 0.001 0.000 0.306 35 S C 0.024 174.676 174.600 0.086 0.000 1.167 35 S CA -0.249 58.041 58.200 0.151 0.000 0.847 35 S CB 1.931 65.340 63.200 0.350 0.000 1.216 35 S HN -0.062 nan 8.310 nan 0.000 0.532 36 S N 0.077 115.822 115.700 0.074 0.000 2.937 36 S HA 0.381 4.851 4.470 0.001 0.000 0.252 36 S C -0.704 173.981 174.600 0.142 0.000 1.022 36 S CA -0.501 57.742 58.200 0.072 0.000 1.079 36 S CB -0.436 62.775 63.200 0.018 0.000 1.035 36 S HN 0.674 nan 8.310 nan 0.000 0.594 37 N N 1.318 120.145 118.700 0.212 0.000 2.399 37 N HA 0.477 5.218 4.740 0.001 0.000 0.295 37 N C -1.327 174.394 175.510 0.352 0.000 1.048 37 N CA -0.443 52.780 53.050 0.289 0.000 0.886 37 N CB 1.116 39.819 38.487 0.360 0.000 1.185 37 N HN 0.295 nan 8.380 nan 0.000 0.487 38 F N 2.222 122.252 119.950 0.133 0.000 2.411 38 F HA 0.664 5.191 4.527 0.001 0.000 0.355 38 F C -0.249 175.559 175.800 0.012 0.000 1.117 38 F CA -0.548 57.476 58.000 0.039 0.000 1.139 38 F CB 0.380 39.385 39.000 0.009 0.000 1.120 38 F HN 0.465 nan 8.300 nan 0.000 0.493 39 A N 5.505 128.099 122.820 -0.377 0.000 2.539 39 A HA 0.774 5.094 4.320 0.001 0.000 0.296 39 A C -1.481 175.773 177.584 -0.549 0.000 1.073 39 A CA -0.427 51.274 52.037 -0.560 0.000 0.700 39 A CB 1.773 20.333 19.000 -0.733 0.000 1.296 39 A HN 1.138 nan 8.150 nan 0.000 0.405 40 V N -1.130 118.506 119.914 -0.463 0.000 3.012 40 V HA 0.904 5.024 4.120 0.001 0.000 0.307 40 V C 0.238 176.312 176.094 -0.035 0.000 1.166 40 V CA -0.212 61.966 62.300 -0.204 0.000 0.974 40 V CB 1.290 32.936 31.823 -0.295 0.000 1.040 40 V HN 1.930 nan 8.190 nan 0.000 0.428 41 G N 1.500 110.378 108.800 0.129 0.000 2.272 41 G HA2 0.515 4.475 3.960 0.001 0.000 0.247 41 G HA3 0.515 4.475 3.960 0.001 0.000 0.247 41 G C 0.655 175.602 174.900 0.078 0.000 1.272 41 G CA 0.199 45.351 45.100 0.088 0.000 0.921 41 G HN 1.920 nan 8.290 nan 0.000 0.495 42 A N 1.747 124.572 122.820 0.009 0.000 2.431 42 A HA 0.774 5.094 4.320 0.001 0.000 0.239 42 A C 1.034 178.484 177.584 -0.224 0.000 1.230 42 A CA 0.882 52.922 52.037 0.006 0.000 0.928 42 A CB 0.228 19.214 19.000 -0.022 0.000 1.006 42 A HN 1.640 nan 8.150 nan 0.000 0.520 43 A N 0.389 122.912 122.820 -0.495 0.000 2.587 43 A HA 0.759 5.080 4.320 0.001 0.000 0.293 43 A C -3.142 173.784 177.584 -1.097 0.000 1.087 43 A CA -1.728 49.813 52.037 -0.828 0.000 0.692 43 A CB 0.919 19.701 19.000 -0.363 0.000 1.291 43 A HN 0.028 nan 8.150 nan 0.000 0.407 44 P HA 0.192 nan 4.420 nan 0.000 0.267 44 P C -1.013 176.185 177.300 -0.169 0.000 1.200 44 P CA 0.655 63.480 63.100 -0.458 0.000 0.772 44 P CB 0.449 32.067 31.700 -0.137 0.000 0.855 45 H N 2.041 121.008 119.070 -0.172 0.000 3.046 45 H HA 0.244 4.800 4.556 0.001 0.000 0.363 45 H C -2.166 173.080 175.328 -0.137 0.000 1.203 45 H CA -1.631 54.313 56.048 -0.174 0.000 1.169 45 H CB 1.629 31.249 29.762 -0.236 0.000 1.851 45 H HN 0.052 nan 8.280 nan 0.000 0.546 46 P HA -0.114 nan 4.420 nan 0.000 0.216 46 P C 1.148 178.631 177.300 0.306 0.000 1.157 46 P CA 1.661 64.752 63.100 -0.014 0.000 0.880 46 P CB -0.024 31.466 31.700 -0.350 0.000 0.791 47 F N -2.154 117.990 119.950 0.324 0.000 2.797 47 F HA 0.125 4.653 4.527 0.001 0.000 0.302 47 F C 0.936 176.555 175.800 -0.301 0.000 1.130 47 F CA -0.588 57.375 58.000 -0.061 0.000 1.387 47 F CB 0.034 38.943 39.000 -0.152 0.000 1.107 47 F HN -0.179 nan 8.300 nan 0.000 0.577 48 L N -0.019 121.151 121.223 -0.088 0.000 2.295 48 L HA 0.242 4.582 4.340 0.001 0.000 0.285 48 L C 0.728 177.611 176.870 0.023 0.000 1.035 48 L CA -0.370 54.333 54.840 -0.228 0.000 0.806 48 L CB 1.232 43.081 42.059 -0.351 0.000 1.214 48 L HN 0.140 nan 8.230 nan 0.000 0.426 49 H N 2.844 121.855 119.070 -0.098 0.000 2.553 49 H HA 0.152 4.708 4.556 0.001 0.000 0.265 49 H C -0.074 175.195 175.328 -0.097 0.000 0.964 49 H CA -0.212 55.793 56.048 -0.072 0.000 1.156 49 H CB 0.473 30.185 29.762 -0.083 0.000 1.411 49 H HN 0.505 nan 8.280 nan 0.000 0.558 50 R N -0.214 120.286 120.500 -0.000 0.000 2.690 50 R HA 0.306 4.646 4.340 0.001 0.000 0.269 50 R C -2.082 174.169 176.300 -0.081 0.000 1.037 50 R CA -1.036 54.978 56.100 -0.142 0.000 0.877 50 R CB 1.260 31.488 30.300 -0.120 0.000 1.255 50 R HN 0.032 nan 8.270 nan 0.000 0.467 51 Y N -1.678 118.590 120.300 -0.054 0.000 2.638 51 Y HA 0.484 5.034 4.550 0.001 0.000 0.335 51 Y C -1.446 174.472 175.900 0.031 0.000 1.155 51 Y CA -1.788 56.284 58.100 -0.046 0.000 1.046 51 Y CB 0.475 38.887 38.460 -0.081 0.000 1.303 51 Y HN 0.585 nan 8.280 nan 0.000 0.460 52 Y N 2.731 123.103 120.300 0.120 0.000 2.569 52 Y HA 0.263 4.814 4.550 0.001 0.000 0.332 52 Y C -0.447 175.498 175.900 0.074 0.000 1.120 52 Y CA -0.456 57.656 58.100 0.020 0.000 1.416 52 Y CB 0.611 39.037 38.460 -0.058 0.000 1.210 52 Y HN 0.701 nan 8.280 nan 0.000 0.528 53 Q N 7.295 127.047 119.800 -0.080 0.000 2.506 53 Q HA 0.275 4.615 4.340 0.001 0.000 0.242 53 Q C 0.948 176.662 176.000 -0.477 0.000 1.060 53 Q CA -0.461 55.216 55.803 -0.211 0.000 0.826 53 Q CB 1.036 29.726 28.738 -0.079 0.000 1.169 53 Q HN 0.798 nan 8.270 nan 0.000 0.521 54 R N 0.918 120.924 120.500 -0.824 0.000 2.083 54 R HA -0.202 4.138 4.340 0.001 0.000 0.237 54 R C 1.411 177.475 176.300 -0.392 0.000 1.137 54 R CA 1.588 57.137 56.100 -0.919 0.000 0.951 54 R CB 0.061 29.565 30.300 -1.327 0.000 0.851 54 R HN 0.584 nan 8.270 nan 0.000 0.434 55 Q N 0.393 120.043 119.800 -0.250 0.000 2.515 55 Q HA -0.109 4.231 4.340 0.001 0.000 0.215 55 Q C 1.266 177.229 176.000 -0.061 0.000 0.983 55 Q CA 0.770 56.514 55.803 -0.099 0.000 0.905 55 Q CB 0.016 28.712 28.738 -0.070 0.000 0.961 55 Q HN 0.411 nan 8.270 nan 0.000 0.503 56 L N -0.669 120.503 121.223 -0.085 0.000 2.728 56 L HA 0.209 4.549 4.340 0.001 0.000 0.238 56 L C 0.377 177.248 176.870 0.002 0.000 1.143 56 L CA -0.293 54.526 54.840 -0.035 0.000 0.937 56 L CB 0.865 42.900 42.059 -0.039 0.000 1.225 56 L HN -0.136 nan 8.230 nan 0.000 0.507 57 S N -0.630 115.079 115.700 0.015 0.000 2.530 57 S HA 0.192 4.663 4.470 0.001 0.000 0.322 57 S C 1.140 175.812 174.600 0.120 0.000 1.085 57 S CA -0.488 57.766 58.200 0.090 0.000 1.096 57 S CB 1.294 64.592 63.200 0.163 0.000 0.988 57 S HN 0.306 nan 8.310 nan 0.000 0.466 58 S N 2.853 118.610 115.700 0.095 0.000 2.515 58 S HA -0.075 4.396 4.470 0.001 0.000 0.231 58 S C 1.264 175.922 174.600 0.097 0.000 0.987 58 S CA 1.107 59.358 58.200 0.084 0.000 0.936 58 S CB -0.570 62.664 63.200 0.057 0.000 0.766 58 S HN 0.803 nan 8.310 nan 0.000 0.528 59 T N -2.381 112.250 114.554 0.128 0.000 3.054 59 T HA 0.252 4.602 4.350 0.001 0.000 0.255 59 T C 0.202 175.004 174.700 0.170 0.000 1.035 59 T CA -0.608 61.565 62.100 0.122 0.000 0.941 59 T CB -0.543 68.389 68.868 0.107 0.000 1.026 59 T HN 0.402 nan 8.240 nan 0.000 0.533 60 Y N 3.195 123.547 120.300 0.087 0.000 2.550 60 Y HA 0.419 4.969 4.550 0.001 0.000 0.343 60 Y C 0.151 176.094 175.900 0.071 0.000 1.245 60 Y CA -1.070 57.093 58.100 0.105 0.000 1.462 60 Y CB 0.452 38.960 38.460 0.080 0.000 1.340 60 Y HN 0.046 nan 8.280 nan 0.000 0.604 61 R N 4.078 124.147 120.500 -0.718 0.000 2.510 61 R HA 0.150 4.491 4.340 0.001 0.000 0.294 61 R C -1.800 173.942 176.300 -0.930 0.000 1.056 61 R CA -0.945 54.796 56.100 -0.599 0.000 0.918 61 R CB 1.159 31.318 30.300 -0.235 0.000 1.187 61 R HN 0.598 nan 8.270 nan 0.000 0.437 62 D N 3.880 123.827 120.400 -0.754 0.000 2.339 62 D HA 0.081 4.721 4.640 0.001 0.000 0.241 62 D C 0.642 176.853 176.300 -0.149 0.000 1.183 62 D CA -0.228 53.530 54.000 -0.403 0.000 0.859 62 D CB 1.015 41.751 40.800 -0.107 0.000 1.067 62 D HN 0.500 nan 8.370 nan 0.000 0.484 63 L N 3.844 125.025 121.223 -0.070 0.000 2.650 63 L HA 0.114 4.454 4.340 0.001 0.000 0.235 63 L C 1.186 178.065 176.870 0.015 0.000 1.149 63 L CA -0.042 54.789 54.840 -0.015 0.000 0.887 63 L CB -0.364 41.707 42.059 0.019 0.000 1.021 63 L HN 0.456 nan 8.230 nan 0.000 0.441 64 R N 0.241 120.756 120.500 0.024 0.000 3.591 64 R HA -0.232 4.108 4.340 0.001 0.000 0.268 64 R C 0.217 176.543 176.300 0.043 0.000 1.102 64 R CA 0.823 56.945 56.100 0.036 0.000 0.732 64 R CB -1.691 28.622 30.300 0.020 0.000 1.117 64 R HN 0.333 nan 8.270 nan 0.000 0.472 65 K N 0.180 120.615 120.400 0.058 0.000 2.378 65 K HA 0.493 4.814 4.320 0.001 0.000 0.252 65 K C 0.006 176.655 176.600 0.082 0.000 0.931 65 K CA -0.207 56.116 56.287 0.061 0.000 0.794 65 K CB 1.868 34.402 32.500 0.057 0.000 1.181 65 K HN 0.132 nan 8.250 nan 0.000 0.425 66 G N 1.336 110.182 108.800 0.076 0.000 2.451 66 G HA2 0.537 4.498 3.960 0.001 0.000 0.303 66 G HA3 0.537 4.498 3.960 0.001 0.000 0.303 66 G C -1.371 173.596 174.900 0.111 0.000 1.166 66 G CA -0.552 44.606 45.100 0.096 0.000 0.884 66 G HN 0.439 nan 8.290 nan 0.000 0.514 67 V N 1.061 121.067 119.914 0.153 0.000 2.932 67 V HA 0.717 4.838 4.120 0.001 0.000 0.307 67 V C -2.027 174.166 176.094 0.165 0.000 1.147 67 V CA -0.972 61.419 62.300 0.152 0.000 0.951 67 V CB 1.954 33.886 31.823 0.182 0.000 1.031 67 V HN 0.841 nan 8.190 nan 0.000 0.426 68 Y N 5.153 125.380 120.300 -0.122 0.000 2.425 68 Y HA 0.821 5.372 4.550 0.001 0.000 0.344 68 Y C -1.270 174.311 175.900 -0.532 0.000 0.969 68 Y CA -0.769 57.168 58.100 -0.272 0.000 1.052 68 Y CB 2.223 40.579 38.460 -0.173 0.000 1.215 68 Y HN 0.482 nan 8.280 nan 0.000 0.451 69 V N 8.618 127.568 119.914 -1.606 0.000 2.524 69 V HA 0.516 4.636 4.120 0.001 0.000 0.297 69 V C -2.630 172.441 176.094 -1.705 0.000 1.035 69 V CA -1.452 59.843 62.300 -1.676 0.000 0.867 69 V CB 2.023 32.685 31.823 -1.935 0.000 1.004 69 V HN 0.702 nan 8.190 nan 0.000 0.426 70 P HA 0.635 nan 4.420 nan 0.000 0.298 70 P C -1.887 175.009 177.300 -0.674 0.000 1.334 70 P CA -0.645 61.973 63.100 -0.803 0.000 0.942 70 P CB 2.173 33.582 31.700 -0.485 0.000 1.162 71 Y N -1.053 119.161 120.300 -0.143 0.000 2.662 71 Y HA 0.305 4.855 4.550 0.001 0.000 0.335 71 Y C 2.245 178.143 175.900 -0.003 0.000 1.066 71 Y CA -0.377 57.703 58.100 -0.033 0.000 1.116 71 Y CB 0.508 39.002 38.460 0.056 0.000 1.308 71 Y HN 0.174 nan 8.280 nan 0.000 0.502 72 T N -0.244 114.427 114.554 0.196 0.000 2.737 72 T HA -0.227 4.123 4.350 0.001 0.000 0.269 72 T C 0.330 175.092 174.700 0.102 0.000 1.040 72 T CA 1.584 63.743 62.100 0.098 0.000 1.142 72 T CB -0.131 68.775 68.868 0.063 0.000 0.861 72 T HN 0.463 nan 8.240 nan 0.000 0.456 73 Q N -0.088 119.797 119.800 0.142 0.000 2.337 73 Q HA 0.473 4.813 4.340 0.001 0.000 0.260 73 Q C -0.623 175.485 176.000 0.180 0.000 0.982 73 Q CA -0.263 55.613 55.803 0.122 0.000 0.734 73 Q CB 1.076 29.859 28.738 0.074 0.000 1.272 73 Q HN 0.447 nan 8.270 nan 0.000 0.461 74 G N 2.906 111.829 108.800 0.205 0.000 2.619 74 G HA2 -0.069 3.891 3.960 0.001 0.000 0.686 74 G HA3 -0.069 3.891 3.960 0.001 0.000 0.686 74 G C -1.527 173.577 174.900 0.340 0.000 1.256 74 G CA -0.313 44.960 45.100 0.288 0.000 0.826 74 G HN 0.773 nan 8.290 nan 0.000 0.619 75 K N -0.850 119.715 120.400 0.275 0.000 2.607 75 K HA 0.769 5.089 4.320 0.001 0.000 0.287 75 K C -0.850 175.743 176.600 -0.012 0.000 0.996 75 K CA -0.977 55.312 56.287 0.003 0.000 0.876 75 K CB 1.752 34.202 32.500 -0.084 0.000 1.496 75 K HN 1.743 nan 8.250 nan 0.000 0.415 76 W N -0.022 121.141 121.300 -0.229 0.000 3.066 76 W HA 0.525 5.185 4.660 0.001 0.000 0.330 76 W C -1.632 174.839 176.519 -0.079 0.000 1.253 76 W CA -0.600 56.622 57.345 -0.205 0.000 1.187 76 W CB 1.015 30.187 29.460 -0.479 0.000 1.434 76 W HN 0.621 nan 8.180 nan 0.000 0.572 77 E N 0.609 121.080 120.200 0.453 0.000 2.222 77 E HA 0.641 4.991 4.350 0.001 0.000 0.267 77 E C -0.163 176.680 176.600 0.405 0.000 0.884 77 E CA -0.565 56.072 56.400 0.396 0.000 0.764 77 E CB 2.714 32.565 29.700 0.251 0.000 1.169 77 E HN 0.669 nan 8.360 nan 0.000 0.413 78 G N 1.711 110.747 108.800 0.393 0.000 2.870 78 G HA2 0.480 4.440 3.960 0.001 0.000 0.299 78 G HA3 0.480 4.440 3.960 0.001 0.000 0.299 78 G C -1.254 173.760 174.900 0.191 0.000 1.324 78 G CA -0.600 44.643 45.100 0.237 0.000 0.808 78 G HN 0.404 nan 8.290 nan 0.000 0.535 79 E N 0.091 120.378 120.200 0.146 0.000 2.218 79 E HA 0.388 4.739 4.350 0.001 0.000 0.263 79 E C -0.489 176.213 176.600 0.171 0.000 0.879 79 E CA -0.517 55.969 56.400 0.144 0.000 0.762 79 E CB 2.572 32.344 29.700 0.121 0.000 1.166 79 E HN 0.258 nan 8.360 nan 0.000 0.415 80 L N 2.134 123.455 121.223 0.163 0.000 2.439 80 L HA 0.567 4.907 4.340 0.001 0.000 0.269 80 L C 0.800 177.778 176.870 0.180 0.000 1.179 80 L CA 0.185 55.126 54.840 0.168 0.000 0.828 80 L CB 0.545 42.685 42.059 0.134 0.000 1.106 80 L HN 0.745 nan 8.230 nan 0.000 0.467 81 G N 0.455 109.376 108.800 0.201 0.000 2.489 81 G HA2 0.570 4.530 3.960 0.001 0.000 0.305 81 G HA3 0.570 4.530 3.960 0.001 0.000 0.305 81 G C -1.261 173.739 174.900 0.168 0.000 1.311 81 G CA 0.068 45.258 45.100 0.149 0.000 0.813 81 G HN 0.643 nan 8.290 nan 0.000 0.480 82 T N -2.157 112.460 114.554 0.105 0.000 2.883 82 T HA 0.769 5.119 4.350 0.001 0.000 0.301 82 T C -1.630 173.201 174.700 0.218 0.000 1.158 82 T CA -0.574 61.620 62.100 0.157 0.000 1.007 82 T CB 3.018 71.933 68.868 0.078 0.000 1.186 82 T HN 0.719 nan 8.240 nan 0.000 0.499 83 D N -0.212 120.325 120.400 0.228 0.000 2.713 83 D HA 0.368 5.008 4.640 0.001 0.000 0.306 83 D C -1.052 175.350 176.300 0.169 0.000 1.299 83 D CA -0.624 53.519 54.000 0.238 0.000 0.823 83 D CB 1.781 42.791 40.800 0.351 0.000 1.353 83 D HN 0.690 nan 8.370 nan 0.000 0.447 84 L N 1.029 122.339 121.223 0.145 0.000 2.326 84 L HA 0.543 4.884 4.340 0.001 0.000 0.278 84 L C -0.120 176.818 176.870 0.113 0.000 1.092 84 L CA -0.617 54.287 54.840 0.107 0.000 0.810 84 L CB 1.303 43.411 42.059 0.081 0.000 1.153 84 L HN 0.074 nan 8.230 nan 0.000 0.439 85 V N 1.804 121.788 119.914 0.116 0.000 2.823 85 V HA 0.630 4.750 4.120 0.001 0.000 0.312 85 V C -0.330 175.822 176.094 0.097 0.000 1.072 85 V CA -0.449 61.926 62.300 0.125 0.000 0.937 85 V CB 2.257 34.204 31.823 0.207 0.000 1.013 85 V HN 0.830 nan 8.190 nan 0.000 0.430 86 S N 2.758 118.497 115.700 0.064 0.000 2.537 86 S HA 0.684 5.155 4.470 0.001 0.000 0.270 86 S C -1.052 173.558 174.600 0.017 0.000 1.142 86 S CA -0.486 57.739 58.200 0.042 0.000 0.870 86 S CB 1.790 65.001 63.200 0.018 0.000 1.112 86 S HN 0.552 nan 8.310 nan 0.000 0.466 87 I N 3.245 123.825 120.570 0.017 0.000 2.405 87 I HA 0.279 4.449 4.170 0.001 0.000 0.280 87 I C -1.963 174.127 176.117 -0.045 0.000 1.027 87 I CA -2.307 58.992 61.300 -0.003 0.000 1.161 87 I CB 1.754 39.776 38.000 0.036 0.000 1.300 87 I HN 0.392 nan 8.210 nan 0.000 0.463 88 P HA -0.202 nan 4.420 nan 0.000 0.216 88 P C 0.608 177.718 177.300 -0.317 0.000 1.157 88 P CA 1.625 64.553 63.100 -0.285 0.000 0.880 88 P CB 0.055 31.479 31.700 -0.461 0.000 0.791 89 H N -1.288 117.804 119.070 0.036 0.000 2.591 89 H HA 0.512 5.069 4.556 0.001 0.000 0.302 89 H C 1.032 176.385 175.328 0.041 0.000 1.163 89 H CA 0.002 56.071 56.048 0.035 0.000 1.049 89 H CB -0.369 29.412 29.762 0.032 0.000 1.543 89 H HN 0.107 nan 8.280 nan 0.000 0.523 90 G N 0.852 109.712 108.800 0.098 0.000 3.211 90 G HA2 0.363 4.324 3.960 0.001 0.000 0.262 90 G HA3 0.363 4.324 3.960 0.001 0.000 0.262 90 G C -2.605 172.338 174.900 0.071 0.000 1.352 90 G CA -1.545 43.610 45.100 0.091 0.000 1.004 90 G HN -0.059 nan 8.290 nan 0.000 0.559 91 P HA 0.052 nan 4.420 nan 0.000 0.269 91 P C -0.716 176.600 177.300 0.027 0.000 1.215 91 P CA -0.382 62.744 63.100 0.043 0.000 0.780 91 P CB 0.836 32.553 31.700 0.029 0.000 0.898 92 N N 1.762 120.476 118.700 0.023 0.000 2.605 92 N HA 0.224 4.964 4.740 0.001 0.000 0.258 92 N C -0.591 174.920 175.510 0.002 0.000 1.156 92 N CA 0.016 53.074 53.050 0.014 0.000 1.008 92 N CB -0.522 37.976 38.487 0.018 0.000 1.354 92 N HN 0.243 nan 8.380 nan 0.000 0.509 93 V N -0.353 119.557 119.914 -0.007 0.000 3.216 93 V HA 0.640 4.761 4.120 0.001 0.000 0.302 93 V C -0.380 175.701 176.094 -0.021 0.000 1.286 93 V CA -0.842 61.444 62.300 -0.024 0.000 1.048 93 V CB 1.804 33.595 31.823 -0.053 0.000 1.081 93 V HN 0.194 nan 8.190 nan 0.000 0.442 94 T N 2.126 116.662 114.554 -0.029 0.000 2.824 94 T HA 0.780 5.130 4.350 0.001 0.000 0.282 94 T C -0.491 174.185 174.700 -0.040 0.000 0.993 94 T CA -0.280 61.812 62.100 -0.014 0.000 0.967 94 T CB 1.425 70.293 68.868 0.000 0.000 0.960 94 T HN 1.758 nan 8.240 nan 0.000 0.441 95 V N 1.446 121.342 119.914 -0.030 0.000 2.789 95 V HA 0.750 4.870 4.120 0.001 0.000 0.311 95 V C -0.511 175.578 176.094 -0.007 0.000 1.073 95 V CA -1.423 60.832 62.300 -0.074 0.000 0.921 95 V CB 1.942 33.638 31.823 -0.211 0.000 1.009 95 V HN 0.870 nan 8.190 nan 0.000 0.426 96 R N 3.119 123.610 120.500 -0.015 0.000 2.221 96 R HA 0.817 5.158 4.340 0.001 0.000 0.327 96 R C -0.256 176.067 176.300 0.038 0.000 1.033 96 R CA 0.426 56.548 56.100 0.035 0.000 0.887 96 R CB 0.991 31.305 30.300 0.023 0.000 1.057 96 R HN 1.280 nan 8.270 nan 0.000 0.455 97 A N 3.925 126.817 122.820 0.120 0.000 2.485 97 A HA 0.448 4.768 4.320 0.001 0.000 0.292 97 A C -1.089 176.628 177.584 0.222 0.000 1.147 97 A CA -1.095 51.036 52.037 0.157 0.000 0.750 97 A CB 1.289 20.444 19.000 0.258 0.000 1.331 97 A HN 0.780 nan 8.150 nan 0.000 0.419 98 N N 0.211 119.045 118.700 0.224 0.000 2.492 98 N HA 0.403 5.144 4.740 0.001 0.000 0.260 98 N C -0.917 174.780 175.510 0.311 0.000 1.215 98 N CA 0.623 53.809 53.050 0.226 0.000 0.923 98 N CB 0.617 39.219 38.487 0.192 0.000 1.092 98 N HN 0.500 nan 8.380 nan 0.000 0.448 99 I N 0.798 121.511 120.570 0.239 0.000 2.548 99 I HA 0.255 4.426 4.170 0.001 0.000 0.287 99 I C -0.442 175.735 176.117 0.100 0.000 1.103 99 I CA -0.941 60.440 61.300 0.135 0.000 1.049 99 I CB 1.872 39.917 38.000 0.075 0.000 1.232 99 I HN 0.373 nan 8.210 nan 0.000 0.429 100 A N 5.052 127.870 122.820 -0.004 0.000 2.302 100 A HA 0.732 5.053 4.320 0.001 0.000 0.295 100 A C 0.355 177.862 177.584 -0.129 0.000 1.235 100 A CA -0.345 51.691 52.037 -0.002 0.000 0.876 100 A CB 0.455 19.465 19.000 0.018 0.000 1.133 100 A HN 0.810 nan 8.150 nan 0.000 0.533 101 A N 4.316 127.143 122.820 0.011 0.000 2.415 101 A HA 0.520 4.840 4.320 0.001 0.000 0.309 101 A C 0.197 177.746 177.584 -0.057 0.000 1.356 101 A CA -0.376 51.671 52.037 0.017 0.000 0.998 101 A CB -0.464 18.573 19.000 0.062 0.000 1.145 101 A HN 0.775 nan 8.150 nan 0.000 0.545 102 I N 3.357 123.830 120.570 -0.163 0.000 2.587 102 I HA 0.009 4.179 4.170 0.001 0.000 0.284 102 I C 1.537 177.653 176.117 -0.002 0.000 1.134 102 I CA 0.587 61.801 61.300 -0.142 0.000 1.410 102 I CB 0.804 38.657 38.000 -0.246 0.000 1.392 102 I HN 0.844 nan 8.210 nan 0.000 0.545 103 T N 1.169 115.754 114.554 0.051 0.000 2.964 103 T HA 0.244 4.594 4.350 0.001 0.000 0.249 103 T C 0.507 175.252 174.700 0.075 0.000 1.000 103 T CA -0.132 61.992 62.100 0.039 0.000 0.992 103 T CB 0.580 69.468 68.868 0.033 0.000 1.087 103 T HN 0.422 nan 8.240 nan 0.000 0.489 104 E N 1.840 122.119 120.200 0.131 0.000 2.275 104 E HA 0.607 4.958 4.350 0.001 0.000 0.270 104 E C -1.251 175.475 176.600 0.210 0.000 0.882 104 E CA -0.426 56.061 56.400 0.146 0.000 0.758 104 E CB 2.317 32.092 29.700 0.124 0.000 1.195 104 E HN 0.468 nan 8.360 nan 0.000 0.419 105 S N 1.101 116.938 115.700 0.229 0.000 2.541 105 S HA 0.618 5.089 4.470 0.001 0.000 0.271 105 S C -1.384 173.360 174.600 0.239 0.000 1.133 105 S CA -0.954 57.390 58.200 0.239 0.000 0.876 105 S CB 2.416 65.740 63.200 0.205 0.000 1.105 105 S HN 0.277 nan 8.310 nan 0.000 0.470 106 D N 0.670 121.205 120.400 0.226 0.000 2.542 106 D HA 0.419 5.059 4.640 0.001 0.000 0.252 106 D C -0.628 175.808 176.300 0.227 0.000 1.222 106 D CA -0.359 53.762 54.000 0.201 0.000 0.895 106 D CB 0.843 41.735 40.800 0.154 0.000 1.207 106 D HN 0.725 nan 8.370 nan 0.000 0.558 107 K N 1.893 122.431 120.400 0.229 0.000 3.088 107 K HA -0.265 4.056 4.320 0.001 0.000 0.273 107 K C 0.308 177.049 176.600 0.235 0.000 1.111 107 K CA 0.620 57.038 56.287 0.218 0.000 0.803 107 K CB -1.316 31.285 32.500 0.167 0.000 1.226 107 K HN 0.443 nan 8.250 nan 0.000 0.485 108 F N 0.266 120.252 119.950 0.060 0.000 2.202 108 F HA 0.241 4.769 4.527 0.001 0.000 0.279 108 F C 0.737 176.477 175.800 -0.100 0.000 1.077 108 F CA 0.183 58.153 58.000 -0.050 0.000 1.193 108 F CB 0.221 39.115 39.000 -0.177 0.000 1.090 108 F HN -0.056 nan 8.300 nan 0.000 0.516 109 F N 2.259 122.223 119.950 0.023 0.000 2.572 109 F HA 0.187 4.714 4.527 0.001 0.000 0.370 109 F C 0.101 175.777 175.800 -0.207 0.000 1.103 109 F CA -0.016 57.760 58.000 -0.374 0.000 1.286 109 F CB 0.135 38.879 39.000 -0.426 0.000 1.105 109 F HN -0.197 nan 8.300 nan 0.000 0.583 110 I N 3.270 123.631 120.570 -0.349 0.000 2.354 110 I HA 0.118 4.288 4.170 0.001 0.000 0.292 110 I C 0.111 175.902 176.117 -0.544 0.000 0.989 110 I CA -0.628 60.483 61.300 -0.315 0.000 1.188 110 I CB 1.278 39.111 38.000 -0.277 0.000 1.342 110 I HN 0.611 nan 8.210 nan 0.000 0.457 111 N N 4.704 122.835 118.700 -0.947 0.000 2.411 111 N HA 0.011 4.752 4.740 0.001 0.000 0.261 111 N C 1.118 176.275 175.510 -0.589 0.000 1.248 111 N CA 1.120 53.469 53.050 -1.170 0.000 0.885 111 N CB 0.535 38.032 38.487 -1.650 0.000 1.062 111 N HN 0.993 nan 8.380 nan 0.000 0.471 112 G N 1.729 110.249 108.800 -0.467 0.000 2.234 112 G HA2 -0.388 3.572 3.960 0.001 0.000 0.260 112 G HA3 -0.388 3.572 3.960 0.001 0.000 0.260 112 G C 1.035 175.768 174.900 -0.279 0.000 0.987 112 G CA 0.729 45.642 45.100 -0.312 0.000 0.625 112 G HN 0.800 nan 8.290 nan 0.000 0.532 113 S N 0.441 115.921 115.700 -0.367 0.000 2.400 113 S HA -0.140 4.330 4.470 0.001 0.000 0.232 113 S C 1.403 175.870 174.600 -0.223 0.000 1.025 113 S CA 1.630 59.665 58.200 -0.275 0.000 0.993 113 S CB -0.355 62.511 63.200 -0.557 0.000 0.808 113 S HN 1.881 nan 8.310 nan 0.000 0.478 114 N N -0.121 118.326 118.700 -0.422 0.000 2.925 114 N HA -0.120 4.620 4.740 0.001 0.000 0.244 114 N C -0.393 174.750 175.510 -0.610 0.000 1.000 114 N CA 1.409 54.200 53.050 -0.431 0.000 0.895 114 N CB -1.790 36.563 38.487 -0.222 0.000 1.119 114 N HN 0.879 nan 8.380 nan 0.000 0.569 115 W N -0.261 120.708 121.300 -0.552 0.000 2.689 115 W HA 0.694 5.355 4.660 0.000 0.000 0.340 115 W C -0.113 176.263 176.519 -0.239 0.000 1.060 115 W CA -0.658 56.392 57.345 -0.492 0.000 1.218 115 W CB 0.571 29.814 29.460 -0.363 0.000 1.410 115 W HN 0.006 nan 8.180 nan 0.000 0.528 116 E N 1.566 121.829 120.200 0.106 0.000 2.660 116 E HA 0.381 4.731 4.350 0.001 0.000 0.216 116 E C 0.499 177.296 176.600 0.330 0.000 0.986 116 E CA -0.099 56.321 56.400 0.033 0.000 1.037 116 E CB 1.374 31.004 29.700 -0.117 0.000 1.041 116 E HN 0.615 nan 8.360 nan 0.000 0.480 117 G N 0.308 109.407 108.800 0.498 0.000 2.649 117 G HA2 0.632 4.593 3.960 0.001 0.000 0.290 117 G HA3 0.632 4.593 3.960 0.001 0.000 0.290 117 G C -1.788 173.260 174.900 0.246 0.000 1.426 117 G CA -0.728 44.564 45.100 0.319 0.000 0.794 117 G HN 0.087 nan 8.290 nan 0.000 0.483 118 I N -0.098 120.548 120.570 0.127 0.000 2.582 118 I HA 0.661 4.831 4.170 0.001 0.000 0.292 118 I C -1.541 174.676 176.117 0.167 0.000 1.066 118 I CA -1.257 60.085 61.300 0.069 0.000 1.053 118 I CB 2.079 40.200 38.000 0.202 0.000 1.241 118 I HN 0.434 nan 8.210 nan 0.000 0.421 119 L N 8.008 129.294 121.223 0.105 0.000 2.313 119 L HA 0.614 4.955 4.340 0.001 0.000 0.273 119 L C 0.035 176.934 176.870 0.048 0.000 1.028 119 L CA -0.103 54.809 54.840 0.118 0.000 0.871 119 L CB 0.916 42.920 42.059 -0.092 0.000 1.242 119 L HN 0.639 nan 8.230 nan 0.000 0.434 120 G N 5.153 114.038 108.800 0.141 0.000 2.389 120 G HA2 0.285 4.245 3.960 0.001 0.000 0.287 120 G HA3 0.285 4.245 3.960 0.001 0.000 0.287 120 G C 0.591 175.518 174.900 0.045 0.000 1.126 120 G CA -0.336 44.833 45.100 0.115 0.000 1.073 120 G HN 0.743 nan 8.290 nan 0.000 0.429 121 L N 1.891 123.094 121.223 -0.033 0.000 2.591 121 L HA 0.194 4.535 4.340 0.001 0.000 0.228 121 L C 2.005 178.877 176.870 0.004 0.000 1.133 121 L CA -0.143 54.621 54.840 -0.127 0.000 0.880 121 L CB -0.158 41.635 42.059 -0.443 0.000 1.033 121 L HN 0.584 nan 8.230 nan 0.000 0.450 122 A N -0.893 121.931 122.820 0.008 0.000 2.260 122 A HA 0.330 4.650 4.320 0.001 0.000 0.278 122 A C -0.601 176.769 177.584 -0.357 0.000 1.269 122 A CA -0.178 51.711 52.037 -0.246 0.000 0.824 122 A CB 0.011 18.942 19.000 -0.116 0.000 1.238 122 A HN 0.102 nan 8.150 nan 0.000 0.507 123 Y N -1.476 118.728 120.300 -0.159 0.000 2.300 123 Y HA 0.401 4.952 4.550 0.001 0.000 0.328 123 Y C 1.684 177.571 175.900 -0.022 0.000 1.270 123 Y CA 0.274 58.340 58.100 -0.057 0.000 1.352 123 Y CB 0.708 39.139 38.460 -0.048 0.000 1.286 123 Y HN 0.683 nan 8.280 nan 0.000 0.536 124 A N 0.956 123.885 122.820 0.182 0.000 1.948 124 A HA -0.294 4.026 4.320 0.001 0.000 0.220 124 A C 1.982 179.620 177.584 0.090 0.000 1.177 124 A CA 2.056 54.160 52.037 0.112 0.000 0.636 124 A CB -0.795 18.269 19.000 0.108 0.000 0.815 124 A HN 0.900 nan 8.150 nan 0.000 0.449 125 E N 0.707 120.978 120.200 0.119 0.000 2.233 125 E HA -0.199 4.152 4.350 0.001 0.000 0.199 125 E C 1.410 178.059 176.600 0.081 0.000 1.004 125 E CA 1.820 58.282 56.400 0.103 0.000 0.819 125 E CB -0.468 29.315 29.700 0.137 0.000 0.738 125 E HN 0.822 nan 8.360 nan 0.000 0.478 126 I N -3.360 117.219 120.570 0.014 0.000 4.154 126 I HA 0.498 4.668 4.170 0.001 0.000 0.334 126 I C 0.683 176.745 176.117 -0.091 0.000 1.371 126 I CA -0.369 60.875 61.300 -0.093 0.000 1.110 126 I CB 0.134 37.891 38.000 -0.405 0.000 1.085 126 I HN 0.051 nan 8.210 nan 0.000 0.398 127 A N 2.257 125.060 122.820 -0.029 0.000 2.445 127 A HA 0.506 4.827 4.320 0.001 0.000 0.242 127 A C 0.046 177.618 177.584 -0.020 0.000 1.075 127 A CA -0.076 51.956 52.037 -0.008 0.000 0.777 127 A CB 0.294 19.319 19.000 0.042 0.000 1.013 127 A HN 0.312 nan 8.150 nan 0.000 0.493 128 R N 1.754 122.232 120.500 -0.037 0.000 2.474 128 R HA 0.393 4.734 4.340 0.001 0.000 0.295 128 R C -2.216 174.091 176.300 0.012 0.000 0.980 128 R CA -2.476 53.594 56.100 -0.051 0.000 0.934 128 R CB 0.401 30.604 30.300 -0.162 0.000 1.101 128 R HN 0.406 nan 8.270 nan 0.000 0.469 129 P HA -0.092 nan 4.420 nan 0.000 0.216 129 P C -0.257 177.052 177.300 0.014 0.000 1.153 129 P CA 1.364 64.474 63.100 0.017 0.000 0.844 129 P CB 0.401 32.122 31.700 0.035 0.000 0.787 130 D N -2.392 118.023 120.400 0.024 0.000 2.752 130 D HA 0.028 4.668 4.640 0.001 0.000 0.313 130 D C -0.561 175.759 176.300 0.033 0.000 1.225 130 D CA -0.435 53.580 54.000 0.025 0.000 0.976 130 D CB 0.225 41.039 40.800 0.025 0.000 1.443 130 D HN -0.094 nan 8.370 nan 0.000 0.515 131 D N -1.129 119.292 120.400 0.034 0.000 2.371 131 D HA -0.086 4.555 4.640 0.001 0.000 0.234 131 D C 1.415 177.741 176.300 0.044 0.000 1.049 131 D CA 0.599 54.625 54.000 0.043 0.000 0.907 131 D CB -0.049 40.776 40.800 0.042 0.000 0.891 131 D HN 0.256 nan 8.370 nan 0.000 0.531 132 S N -0.571 115.153 115.700 0.040 0.000 2.528 132 S HA 0.015 4.485 4.470 0.001 0.000 0.219 132 S C 0.804 175.433 174.600 0.047 0.000 0.985 132 S CA -0.581 57.642 58.200 0.039 0.000 0.914 132 S CB -0.304 62.915 63.200 0.032 0.000 0.776 132 S HN 0.245 nan 8.310 nan 0.000 0.526 133 L N 3.461 124.718 121.223 0.057 0.000 2.356 133 L HA 0.370 4.711 4.340 0.001 0.000 0.282 133 L C 0.211 177.128 176.870 0.079 0.000 1.132 133 L CA -0.234 54.650 54.840 0.072 0.000 0.923 133 L CB -0.194 41.916 42.059 0.085 0.000 1.278 133 L HN 0.273 nan 8.230 nan 0.000 0.436 134 E N 5.911 126.152 120.200 0.068 0.000 2.694 134 E HA -0.011 4.340 4.350 0.001 0.000 0.250 134 E C -2.154 174.497 176.600 0.085 0.000 0.963 134 E CA -1.079 55.358 56.400 0.062 0.000 0.949 134 E CB 0.508 30.229 29.700 0.035 0.000 0.911 134 E HN 0.419 nan 8.360 nan 0.000 0.500 135 P HA 0.003 nan 4.420 nan 0.000 0.274 135 P C -0.106 177.259 177.300 0.109 0.000 1.231 135 P CA -0.307 62.866 63.100 0.122 0.000 0.790 135 P CB 0.423 32.182 31.700 0.098 0.000 0.951 136 F N 1.971 121.915 119.950 -0.009 0.000 2.087 136 F HA -0.255 4.272 4.527 0.001 0.000 0.299 136 F C 1.899 177.631 175.800 -0.114 0.000 1.100 136 F CA 1.700 59.630 58.000 -0.116 0.000 1.226 136 F CB -0.722 38.108 39.000 -0.283 0.000 0.983 136 F HN 0.216 nan 8.300 nan 0.000 0.479 137 F N 1.174 121.020 119.950 -0.173 0.000 2.216 137 F HA -0.141 4.386 4.527 0.001 0.000 0.300 137 F C 1.973 177.637 175.800 -0.226 0.000 1.085 137 F CA 1.979 59.821 58.000 -0.263 0.000 1.326 137 F CB -0.669 38.226 39.000 -0.174 0.000 1.027 137 F HN 0.014 nan 8.300 nan 0.000 0.497 138 D N -1.149 119.200 120.400 -0.084 0.000 2.144 138 D HA -0.140 4.500 4.640 0.001 0.000 0.200 138 D C 2.386 178.564 176.300 -0.203 0.000 0.978 138 D CA 1.498 55.447 54.000 -0.085 0.000 0.833 138 D CB -0.160 40.646 40.800 0.011 0.000 0.961 138 D HN 0.127 nan 8.370 nan 0.000 0.470 139 S N 0.474 116.017 115.700 -0.263 0.000 2.348 139 S HA -0.144 4.326 4.470 0.001 0.000 0.221 139 S C 1.866 176.228 174.600 -0.396 0.000 1.033 139 S CA 0.516 58.547 58.200 -0.283 0.000 1.010 139 S CB -0.434 62.602 63.200 -0.275 0.000 0.891 139 S HN 0.210 nan 8.310 nan 0.000 0.442 140 L N 1.960 122.796 121.223 -0.646 0.000 2.081 140 L HA -0.086 4.255 4.340 0.001 0.000 0.212 140 L C 2.138 178.705 176.870 -0.504 0.000 1.080 140 L CA 1.595 56.034 54.840 -0.668 0.000 0.754 140 L CB -0.598 40.879 42.059 -0.970 0.000 0.893 140 L HN 0.134 nan 8.230 nan 0.000 0.433 141 V N -0.428 119.187 119.914 -0.499 0.000 2.283 141 V HA -0.238 3.882 4.120 0.001 0.000 0.243 141 V C 2.581 178.553 176.094 -0.204 0.000 1.039 141 V CA 2.036 64.142 62.300 -0.323 0.000 1.016 141 V CB -0.479 31.200 31.823 -0.240 0.000 0.650 141 V HN 0.447 nan 8.190 nan 0.000 0.449 142 K N -0.404 119.891 120.400 -0.176 0.000 2.152 142 K HA -0.214 4.107 4.320 0.001 0.000 0.206 142 K C 2.158 178.669 176.600 -0.148 0.000 1.048 142 K CA 1.564 57.777 56.287 -0.124 0.000 0.933 142 K CB -0.136 32.307 32.500 -0.095 0.000 0.721 142 K HN 0.532 nan 8.250 nan 0.000 0.447 143 Q N -0.149 119.536 119.800 -0.191 0.000 2.354 143 Q HA -0.015 4.325 4.340 0.001 0.000 0.203 143 Q C 0.714 176.571 176.000 -0.239 0.000 0.933 143 Q CA 0.866 56.554 55.803 -0.191 0.000 0.901 143 Q CB 0.657 29.286 28.738 -0.181 0.000 1.007 143 Q HN 0.349 nan 8.270 nan 0.000 0.495 144 T N -4.024 110.372 114.554 -0.263 0.000 2.807 144 T HA 0.275 4.625 4.350 0.001 0.000 0.277 144 T C 0.090 174.616 174.700 -0.291 0.000 1.006 144 T CA -0.736 61.186 62.100 -0.296 0.000 1.006 144 T CB 0.864 69.606 68.868 -0.210 0.000 1.274 144 T HN 0.071 nan 8.240 nan 0.000 0.569 145 H N -1.113 117.919 119.070 -0.065 0.000 2.526 145 H HA 0.409 4.965 4.556 0.001 0.000 0.274 145 H C 0.223 175.527 175.328 -0.039 0.000 0.999 145 H CA -0.439 55.584 56.048 -0.043 0.000 1.157 145 H CB 0.124 29.871 29.762 -0.025 0.000 1.407 145 H HN 0.222 nan 8.280 nan 0.000 0.568 146 V N 3.382 123.300 119.914 0.008 0.000 2.540 146 V HA 0.001 4.121 4.120 0.001 0.000 0.297 146 V C -1.850 174.252 176.094 0.012 0.000 1.024 146 V CA -1.429 60.867 62.300 -0.007 0.000 1.105 146 V CB 0.403 32.166 31.823 -0.100 0.000 0.938 146 V HN 0.185 nan 8.190 nan 0.000 0.482 147 P HA 0.040 nan 4.420 nan 0.000 0.266 147 P C -0.030 177.369 177.300 0.166 0.000 1.195 147 P CA -0.239 62.923 63.100 0.103 0.000 0.768 147 P CB 0.247 32.011 31.700 0.107 0.000 0.838 148 N N 3.629 122.435 118.700 0.176 0.000 2.814 148 N HA 0.142 4.883 4.740 0.001 0.000 0.304 148 N C -0.791 174.948 175.510 0.383 0.000 1.211 148 N CA 0.457 53.687 53.050 0.300 0.000 1.158 148 N CB -1.190 37.433 38.487 0.227 0.000 1.458 148 N HN 0.394 nan 8.380 nan 0.000 0.519 149 L N 1.816 123.347 121.223 0.513 0.000 2.765 149 L HA 0.470 4.811 4.340 0.001 0.000 0.254 149 L C -1.966 175.137 176.870 0.388 0.000 0.939 149 L CA -0.910 54.131 54.840 0.334 0.000 0.949 149 L CB 0.696 42.859 42.059 0.174 0.000 1.521 149 L HN 0.143 nan 8.230 nan 0.000 0.434 150 F N 1.590 121.524 119.950 -0.027 0.000 2.645 150 F HA 0.930 5.457 4.527 0.001 0.000 0.310 150 F C -1.073 174.684 175.800 -0.072 0.000 1.102 150 F CA -0.322 57.637 58.000 -0.069 0.000 0.952 150 F CB 1.677 40.502 39.000 -0.290 0.000 1.326 150 F HN 0.515 nan 8.300 nan 0.000 0.456 151 S N 1.898 117.536 115.700 -0.103 0.000 2.570 151 S HA 0.884 5.354 4.470 0.001 0.000 0.286 151 S C -1.560 172.988 174.600 -0.088 0.000 1.099 151 S CA -0.861 57.166 58.200 -0.288 0.000 0.913 151 S CB 1.914 64.842 63.200 -0.454 0.000 1.085 151 S HN 0.872 nan 8.310 nan 0.000 0.480 152 L N 1.547 122.671 121.223 -0.165 0.000 2.386 152 L HA 0.601 4.942 4.340 0.001 0.000 0.271 152 L C -0.468 176.421 176.870 0.031 0.000 0.993 152 L CA -0.485 54.346 54.840 -0.014 0.000 0.819 152 L CB 2.134 44.194 42.059 0.002 0.000 1.294 152 L HN 0.779 nan 8.230 nan 0.000 0.414 153 Q N 4.330 124.191 119.800 0.101 0.000 2.464 153 Q HA 0.464 4.805 4.340 0.001 0.000 0.256 153 Q C -1.691 174.245 176.000 -0.105 0.000 1.020 153 Q CA -0.494 55.374 55.803 0.110 0.000 0.716 153 Q CB 1.304 30.143 28.738 0.168 0.000 1.230 153 Q HN 0.622 nan 8.270 nan 0.000 0.494 154 L N 3.136 124.218 121.223 -0.234 0.000 2.276 154 L HA 0.468 4.808 4.340 0.001 0.000 0.286 154 L C -0.536 176.127 176.870 -0.345 0.000 1.061 154 L CA -0.793 53.685 54.840 -0.602 0.000 0.807 154 L CB 1.133 42.667 42.059 -0.875 0.000 1.177 154 L HN 0.639 nan 8.230 nan 0.000 0.429 155 C N 3.283 122.436 119.300 -0.245 0.000 2.251 155 C HA 0.583 5.043 4.460 0.001 0.000 0.323 155 C C 1.096 176.145 174.990 0.098 0.000 1.241 155 C CA -0.894 58.104 59.018 -0.035 0.000 1.601 155 C CB 0.078 27.807 27.740 -0.019 0.000 2.251 155 C HN 0.947 nan 8.230 nan 0.000 0.488 156 G N 1.641 110.486 108.800 0.075 0.000 2.580 156 G HA2 0.515 4.476 3.960 0.001 0.000 0.278 156 G HA3 0.515 4.476 3.960 0.001 0.000 0.278 156 G C 0.597 175.475 174.900 -0.038 0.000 1.212 156 G CA 0.273 45.417 45.100 0.075 0.000 0.939 156 G HN 0.912 nan 8.290 nan 0.000 0.513 157 A N -2.010 120.733 122.820 -0.128 0.000 2.127 157 A HA 0.522 4.842 4.320 0.001 0.000 0.204 157 A C 1.912 179.332 177.584 -0.273 0.000 1.243 157 A CA 1.236 53.084 52.037 -0.315 0.000 0.887 157 A CB -0.162 18.468 19.000 -0.617 0.000 0.933 157 A HN 2.305 nan 8.150 nan 0.000 0.479 158 G N -1.334 107.407 108.800 -0.098 0.000 2.253 158 G HA2 -0.232 3.728 3.960 0.001 0.000 0.251 158 G HA3 -0.232 3.728 3.960 0.001 0.000 0.251 158 G C 0.155 175.259 174.900 0.339 0.000 0.998 158 G CA 0.707 45.876 45.100 0.115 0.000 0.621 158 G HN 1.599 nan 8.290 nan 0.000 0.524 159 F N -0.968 119.059 119.950 0.129 0.000 2.654 159 F HA 0.806 5.333 4.527 0.001 0.000 0.308 159 F C -2.773 173.054 175.800 0.044 0.000 1.108 159 F CA -2.805 55.258 58.000 0.104 0.000 0.957 159 F CB 0.875 39.926 39.000 0.086 0.000 1.309 159 F HN 0.002 nan 8.300 nan 0.000 0.446 160 P HA 0.333 nan 4.420 nan 0.000 0.275 160 P C -1.113 176.203 177.300 0.026 0.000 1.227 160 P CA -0.035 63.060 63.100 -0.008 0.000 0.781 160 P CB 1.764 33.468 31.700 0.007 0.000 0.906 161 L N 2.543 123.736 121.223 -0.050 0.000 2.333 161 L HA 0.473 4.813 4.340 0.001 0.000 0.269 161 L C 1.071 177.941 176.870 0.001 0.000 1.010 161 L CA -0.950 53.887 54.840 -0.006 0.000 0.818 161 L CB 1.844 43.866 42.059 -0.063 0.000 1.306 161 L HN 0.481 nan 8.230 nan 0.000 0.430 162 N N -0.071 118.641 118.700 0.021 0.000 2.502 162 N HA 0.156 4.896 4.740 0.001 0.000 0.280 162 N C 0.359 175.874 175.510 0.008 0.000 1.223 162 N CA -0.739 52.317 53.050 0.011 0.000 0.966 162 N CB 1.242 39.740 38.487 0.018 0.000 1.203 162 N HN 0.525 nan 8.380 nan 0.000 0.565 163 Q N 0.879 120.681 119.800 0.003 0.000 2.103 163 Q HA -0.294 4.047 4.340 0.001 0.000 0.213 163 Q C 1.825 177.837 176.000 0.021 0.000 1.008 163 Q CA 3.227 59.035 55.803 0.008 0.000 0.879 163 Q CB -0.706 28.036 28.738 0.006 0.000 0.946 163 Q HN 0.798 nan 8.270 nan 0.000 0.413 164 S N -1.058 114.655 115.700 0.022 0.000 2.423 164 S HA -0.095 4.376 4.470 0.001 0.000 0.231 164 S C 1.724 176.342 174.600 0.030 0.000 1.014 164 S CA 1.099 59.315 58.200 0.026 0.000 0.965 164 S CB -0.246 62.968 63.200 0.023 0.000 0.785 164 S HN 0.541 nan 8.310 nan 0.000 0.495 165 E N 1.027 121.245 120.200 0.030 0.000 2.122 165 E HA -0.020 4.330 4.350 0.001 0.000 0.190 165 E C 2.217 178.830 176.600 0.020 0.000 0.977 165 E CA 1.042 57.462 56.400 0.032 0.000 0.820 165 E CB -0.171 29.557 29.700 0.047 0.000 0.770 165 E HN 0.585 nan 8.360 nan 0.000 0.462 166 V N -0.810 119.112 119.914 0.014 0.000 2.970 166 V HA -0.082 4.038 4.120 0.001 0.000 0.260 166 V C 1.838 177.959 176.094 0.045 0.000 1.100 166 V CA 1.108 63.414 62.300 0.009 0.000 1.122 166 V CB -0.436 31.388 31.823 0.000 0.000 0.721 166 V HN 0.157 nan 8.190 nan 0.000 0.483 167 L N 0.489 121.746 121.223 0.056 0.000 2.221 167 L HA 0.372 4.713 4.340 0.001 0.000 0.202 167 L C 2.327 179.237 176.870 0.067 0.000 1.074 167 L CA 1.042 55.934 54.840 0.086 0.000 0.795 167 L CB -0.385 41.718 42.059 0.075 0.000 0.960 167 L HN 0.379 nan 8.230 nan 0.000 0.458 168 A N -0.779 122.068 122.820 0.044 0.000 2.797 168 A HA 0.323 4.643 4.320 0.001 0.000 0.287 168 A C 0.374 177.971 177.584 0.023 0.000 1.369 168 A CA 0.117 52.175 52.037 0.034 0.000 0.968 168 A CB -0.136 18.883 19.000 0.031 0.000 1.069 168 A HN 0.189 nan 8.150 nan 0.000 0.571 169 S N -0.582 115.127 115.700 0.015 0.000 2.541 169 S HA 0.514 4.984 4.470 0.001 0.000 0.280 169 S C -0.541 174.051 174.600 -0.013 0.000 1.112 169 S CA -0.423 57.779 58.200 0.003 0.000 0.925 169 S CB 1.433 64.634 63.200 0.001 0.000 1.067 169 S HN 0.277 nan 8.310 nan 0.000 0.479 170 V N 4.078 123.982 119.914 -0.016 0.000 2.585 170 V HA 0.339 4.460 4.120 0.001 0.000 0.296 170 V C 1.547 177.632 176.094 -0.016 0.000 1.035 170 V CA 0.965 63.249 62.300 -0.027 0.000 1.084 170 V CB 0.970 32.776 31.823 -0.028 0.000 0.953 170 V HN 1.087 nan 8.190 nan 0.000 0.483 171 G N 2.242 111.031 108.800 -0.017 0.000 3.192 171 G HA2 0.594 4.554 3.960 0.001 0.000 0.239 171 G HA3 0.594 4.554 3.960 0.001 0.000 0.239 171 G C 0.465 175.375 174.900 0.016 0.000 1.084 171 G CA 0.519 45.656 45.100 0.062 0.000 0.784 171 G HN 1.382 nan 8.290 nan 0.000 0.540 172 G N -0.799 107.977 108.800 -0.040 0.000 2.315 172 G HA2 0.348 4.308 3.960 0.001 0.000 0.296 172 G HA3 0.348 4.308 3.960 0.001 0.000 0.296 172 G C -1.137 173.736 174.900 -0.046 0.000 1.289 172 G CA -0.170 44.886 45.100 -0.074 0.000 0.996 172 G HN 0.707 nan 8.290 nan 0.000 0.487 173 S N -0.514 115.174 115.700 -0.021 0.000 2.541 173 S HA 0.732 5.202 4.470 0.001 0.000 0.280 173 S C -0.460 174.175 174.600 0.060 0.000 1.112 173 S CA -0.388 57.826 58.200 0.023 0.000 0.925 173 S CB 1.733 64.957 63.200 0.040 0.000 1.067 173 S HN 0.956 nan 8.310 nan 0.000 0.479 174 M N 4.386 124.028 119.600 0.069 0.000 2.046 174 M HA 0.490 4.970 4.480 0.001 0.000 0.309 174 M C -1.800 174.582 176.300 0.137 0.000 0.935 174 M CA -0.688 54.673 55.300 0.102 0.000 0.915 174 M CB 0.263 32.900 32.600 0.062 0.000 1.474 174 M HN 0.425 nan 8.290 nan 0.000 0.415 175 I N 6.398 127.072 120.570 0.174 0.000 2.301 175 I HA 0.241 4.411 4.170 0.001 0.000 0.292 175 I C -0.345 175.904 176.117 0.220 0.000 1.046 175 I CA -0.595 60.808 61.300 0.172 0.000 1.282 175 I CB 0.216 38.320 38.000 0.173 0.000 1.409 175 I HN 0.648 nan 8.210 nan 0.000 0.484 176 I N 5.728 126.429 120.570 0.220 0.000 2.322 176 I HA 0.425 4.595 4.170 0.001 0.000 0.292 176 I C 1.195 177.468 176.117 0.259 0.000 1.060 176 I CA 0.489 61.971 61.300 0.303 0.000 1.309 176 I CB 0.643 38.793 38.000 0.250 0.000 1.415 176 I HN 0.866 nan 8.210 nan 0.000 0.492 177 G N 3.488 112.486 108.800 0.330 0.000 2.176 177 G HA2 -0.038 3.922 3.960 0.001 0.000 0.232 177 G HA3 -0.038 3.922 3.960 0.001 0.000 0.232 177 G C 0.305 175.303 174.900 0.162 0.000 0.986 177 G CA -0.263 44.974 45.100 0.229 0.000 0.643 177 G HN 1.144 nan 8.290 nan 0.000 0.522 178 G N -1.139 107.750 108.800 0.149 0.000 2.650 178 G HA2 0.670 4.630 3.960 0.001 0.000 0.310 178 G HA3 0.670 4.630 3.960 0.001 0.000 0.310 178 G C -1.585 173.362 174.900 0.079 0.000 1.270 178 G CA -0.400 44.758 45.100 0.097 0.000 0.810 178 G HN 0.748 nan 8.290 nan 0.000 0.493 179 I N 0.769 121.364 120.570 0.042 0.000 2.533 179 I HA 0.328 4.499 4.170 0.001 0.000 0.290 179 I C -1.511 174.567 176.117 -0.066 0.000 1.056 179 I CA -0.618 60.712 61.300 0.051 0.000 1.057 179 I CB 2.514 40.508 38.000 -0.010 0.000 1.240 179 I HN 0.379 nan 8.210 nan 0.000 0.423 180 D N 5.632 126.043 120.400 0.019 0.000 2.472 180 D HA 0.165 4.806 4.640 0.001 0.000 0.234 180 D C 1.056 177.287 176.300 -0.116 0.000 1.088 180 D CA -0.332 53.608 54.000 -0.100 0.000 0.882 180 D CB 0.615 41.388 40.800 -0.045 0.000 1.037 180 D HN 0.515 nan 8.370 nan 0.000 0.520 181 H N 1.446 120.591 119.070 0.125 0.000 2.523 181 H HA -0.157 4.399 4.556 0.001 0.000 0.296 181 H C 1.748 176.943 175.328 -0.221 0.000 1.106 181 H CA 1.375 57.452 56.048 0.048 0.000 1.230 181 H CB -0.050 29.704 29.762 -0.013 0.000 1.359 181 H HN 0.366 nan 8.280 nan 0.000 0.552 182 S N 0.018 115.672 115.700 -0.076 0.000 2.593 182 S HA 0.080 4.550 4.470 0.001 0.000 0.217 182 S C 1.676 176.172 174.600 -0.173 0.000 0.966 182 S CA -0.215 57.909 58.200 -0.127 0.000 0.914 182 S CB -0.258 62.897 63.200 -0.076 0.000 0.776 182 S HN 0.285 nan 8.310 nan 0.000 0.523 183 L N 0.573 121.641 121.223 -0.259 0.000 2.607 183 L HA 0.374 4.714 4.340 0.001 0.000 0.228 183 L C 0.314 177.075 176.870 -0.181 0.000 1.123 183 L CA -0.324 54.306 54.840 -0.350 0.000 0.890 183 L CB -0.144 41.448 42.059 -0.779 0.000 1.103 183 L HN 0.591 nan 8.230 nan 0.000 0.468 184 Y N -2.487 117.647 120.300 -0.277 0.000 2.728 184 Y HA 0.748 5.298 4.550 0.001 0.000 0.330 184 Y C -0.373 175.520 175.900 -0.012 0.000 1.234 184 Y CA -1.584 56.470 58.100 -0.076 0.000 1.070 184 Y CB 0.746 39.228 38.460 0.036 0.000 1.300 184 Y HN -0.110 nan 8.280 nan 0.000 0.467 185 T N -1.722 112.844 114.554 0.021 0.000 2.864 185 T HA 0.764 5.114 4.350 0.001 0.000 0.289 185 T C 0.447 175.206 174.700 0.099 0.000 1.082 185 T CA -0.399 61.659 62.100 -0.070 0.000 1.009 185 T CB 1.050 69.913 68.868 -0.008 0.000 1.234 185 T HN 2.256 nan 8.240 nan 0.000 0.526 186 G N 1.370 110.201 108.800 0.052 0.000 2.633 186 G HA2 -0.008 3.953 3.960 0.001 0.000 0.263 186 G HA3 -0.008 3.953 3.960 0.001 0.000 0.263 186 G C 0.099 175.129 174.900 0.217 0.000 1.310 186 G CA 0.096 45.274 45.100 0.130 0.000 0.914 186 G HN 1.952 nan 8.290 nan 0.000 0.569 187 S N -1.419 114.421 115.700 0.234 0.000 2.745 187 S HA 0.824 5.294 4.470 0.001 0.000 0.292 187 S C -0.134 174.569 174.600 0.173 0.000 1.127 187 S CA -0.749 57.573 58.200 0.204 0.000 1.007 187 S CB 1.843 65.053 63.200 0.017 0.000 1.165 187 S HN 0.982 nan 8.310 nan 0.000 0.544 188 L N 0.519 121.710 121.223 -0.052 0.000 2.322 188 L HA 0.527 4.867 4.340 0.001 0.000 0.281 188 L C -1.512 175.068 176.870 -0.484 0.000 1.014 188 L CA -0.391 54.302 54.840 -0.245 0.000 0.815 188 L CB 1.286 43.128 42.059 -0.360 0.000 1.247 188 L HN 0.719 nan 8.230 nan 0.000 0.421 189 W N 2.384 123.353 121.300 -0.553 0.000 2.529 189 W HA 0.487 5.147 4.660 0.001 0.000 0.321 189 W C -0.775 175.217 176.519 -0.878 0.000 1.047 189 W CA -0.250 56.594 57.345 -0.835 0.000 1.216 189 W CB 1.136 29.683 29.460 -1.522 0.000 1.357 189 W HN 0.205 nan 8.180 nan 0.000 0.489 190 Y N 1.513 121.647 120.300 -0.275 0.000 2.387 190 Y HA 0.545 5.095 4.550 0.001 0.000 0.336 190 Y C 0.560 176.630 175.900 0.283 0.000 1.067 190 Y CA -0.711 57.387 58.100 -0.003 0.000 1.114 190 Y CB 2.149 40.586 38.460 -0.038 0.000 1.208 190 Y HN 0.158 nan 8.280 nan 0.000 0.458 191 T N 4.779 119.661 114.554 0.547 0.000 2.848 191 T HA 0.484 4.835 4.350 0.001 0.000 0.285 191 T C -2.925 171.966 174.700 0.319 0.000 0.995 191 T CA -2.604 59.792 62.100 0.493 0.000 0.970 191 T CB 0.997 70.128 68.868 0.438 0.000 0.976 191 T HN 0.231 nan 8.240 nan 0.000 0.441 192 P HA 0.200 nan 4.420 nan 0.000 0.266 192 P C -0.506 176.907 177.300 0.188 0.000 1.195 192 P CA -0.033 63.178 63.100 0.185 0.000 0.768 192 P CB 0.246 32.035 31.700 0.148 0.000 0.838 193 I N 3.768 124.448 120.570 0.183 0.000 2.322 193 I HA 0.134 4.304 4.170 0.001 0.000 0.292 193 I C 1.970 178.185 176.117 0.163 0.000 1.060 193 I CA -0.063 61.363 61.300 0.211 0.000 1.309 193 I CB 0.553 38.698 38.000 0.242 0.000 1.415 193 I HN 0.435 nan 8.210 nan 0.000 0.492 194 R N 5.418 126.027 120.500 0.183 0.000 2.073 194 R HA 0.026 4.366 4.340 0.001 0.000 0.234 194 R C 0.698 177.066 176.300 0.113 0.000 1.134 194 R CA 1.319 57.509 56.100 0.149 0.000 0.952 194 R CB 0.314 30.721 30.300 0.179 0.000 0.850 194 R HN 0.516 nan 8.270 nan 0.000 0.433 195 R N 0.587 121.193 120.500 0.176 0.000 2.522 195 R HA 0.103 4.444 4.340 0.001 0.000 0.283 195 R C -1.384 175.008 176.300 0.154 0.000 1.074 195 R CA -0.340 55.805 56.100 0.076 0.000 0.925 195 R CB 1.773 32.009 30.300 -0.106 0.000 1.205 195 R HN 0.169 nan 8.270 nan 0.000 0.436 196 E N 4.771 124.877 120.200 -0.157 0.000 2.053 196 E HA -0.028 4.323 4.350 0.001 0.000 0.297 196 E C 0.226 176.674 176.600 -0.253 0.000 1.173 196 E CA 0.214 56.227 56.400 -0.646 0.000 1.219 196 E CB 0.120 29.189 29.700 -1.052 0.000 1.103 196 E HN 0.480 nan 8.360 nan 0.000 0.476 197 W N 0.983 122.190 121.300 -0.154 0.000 4.559 197 W HA 0.177 4.837 4.660 0.000 0.000 0.172 197 W C -0.242 176.286 176.519 0.015 0.000 3.305 197 W CA -0.215 57.111 57.345 -0.031 0.000 1.529 197 W CB -0.411 29.030 29.460 -0.032 0.000 1.951 197 W HN -0.014 nan 8.180 nan 0.000 0.514 198 Y N 0.432 120.439 120.300 -0.488 0.000 2.344 198 Y HA 0.322 4.872 4.550 0.001 0.000 0.330 198 Y C -0.222 175.635 175.900 -0.071 0.000 1.330 198 Y CA -0.481 57.387 58.100 -0.386 0.000 1.479 198 Y CB 0.216 38.267 38.460 -0.682 0.000 1.428 198 Y HN -0.165 nan 8.280 nan 0.000 0.544 199 Y N 1.165 121.666 120.300 0.334 0.000 2.568 199 Y HA 0.101 4.652 4.550 0.001 0.000 0.338 199 Y C 0.293 176.358 175.900 0.275 0.000 1.245 199 Y CA -0.304 58.027 58.100 0.384 0.000 1.667 199 Y CB -0.218 38.505 38.460 0.437 0.000 1.568 199 Y HN 0.410 nan 8.280 nan 0.000 0.471 200 E N 2.832 123.254 120.200 0.370 0.000 2.259 200 E HA 0.480 4.830 4.350 0.001 0.000 0.281 200 E C -0.853 175.913 176.600 0.276 0.000 1.027 200 E CA -0.649 55.940 56.400 0.315 0.000 0.838 200 E CB 0.835 30.814 29.700 0.465 0.000 1.066 200 E HN 0.382 nan 8.360 nan 0.000 0.401 201 V N 1.289 121.330 119.914 0.213 0.000 3.158 201 V HA 0.656 4.777 4.120 0.001 0.000 0.311 201 V C -0.759 175.413 176.094 0.131 0.000 1.181 201 V CA -1.083 61.319 62.300 0.169 0.000 1.054 201 V CB 1.499 33.410 31.823 0.145 0.000 1.085 201 V HN 0.586 nan 8.190 nan 0.000 0.446 202 I N 1.640 122.267 120.570 0.096 0.000 2.436 202 I HA 0.537 4.707 4.170 0.001 0.000 0.289 202 I C -0.344 175.790 176.117 0.030 0.000 1.010 202 I CA -0.266 61.084 61.300 0.084 0.000 1.098 202 I CB 1.600 39.655 38.000 0.093 0.000 1.266 202 I HN 0.498 nan 8.210 nan 0.000 0.434 203 I N 6.546 127.146 120.570 0.050 0.000 2.315 203 I HA 0.193 4.364 4.170 0.001 0.000 0.291 203 I C 1.107 177.291 176.117 0.112 0.000 1.006 203 I CA -0.402 60.909 61.300 0.018 0.000 1.265 203 I CB 1.504 39.510 38.000 0.010 0.000 1.387 203 I HN 0.562 nan 8.210 nan 0.000 0.475 204 V N 3.152 123.108 119.914 0.069 0.000 3.565 204 V HA 0.361 4.481 4.120 0.001 0.000 0.260 204 V C 0.685 176.861 176.094 0.137 0.000 1.231 204 V CA 0.324 62.687 62.300 0.106 0.000 1.100 204 V CB -0.047 31.801 31.823 0.041 0.000 0.807 204 V HN 0.833 nan 8.190 nan 0.000 0.454 205 R N -0.444 120.085 120.500 0.048 0.000 2.629 205 R HA 0.680 5.020 4.340 0.001 0.000 0.266 205 R C -2.376 173.798 176.300 -0.210 0.000 1.051 205 R CA -0.404 55.645 56.100 -0.083 0.000 0.895 205 R CB 2.711 32.718 30.300 -0.489 0.000 1.246 205 R HN 0.099 nan 8.270 nan 0.000 0.459 206 V N 2.782 122.464 119.914 -0.388 0.000 2.577 206 V HA 0.463 4.583 4.120 0.001 0.000 0.303 206 V C -0.731 175.277 176.094 -0.143 0.000 1.042 206 V CA -0.735 61.347 62.300 -0.363 0.000 0.872 206 V CB 1.916 33.303 31.823 -0.727 0.000 0.998 206 V HN 0.790 nan 8.190 nan 0.000 0.423 207 E N 4.093 124.267 120.200 -0.043 0.000 2.256 207 E HA 0.623 4.973 4.350 0.001 0.000 0.267 207 E C -1.427 175.172 176.600 -0.002 0.000 0.892 207 E CA -0.838 55.560 56.400 -0.004 0.000 0.775 207 E CB 2.528 32.264 29.700 0.059 0.000 1.207 207 E HN 0.402 nan 8.360 nan 0.000 0.420 208 I N 2.811 123.388 120.570 0.012 0.000 2.437 208 I HA 0.193 4.363 4.170 0.001 0.000 0.279 208 I C -0.027 176.123 176.117 0.055 0.000 1.028 208 I CA -0.300 61.023 61.300 0.039 0.000 1.142 208 I CB 0.320 38.337 38.000 0.027 0.000 1.266 208 I HN 0.767 nan 8.210 nan 0.000 0.461 209 N N 4.743 123.490 118.700 0.077 0.000 2.714 209 N HA -0.232 4.508 4.740 0.001 0.000 0.253 209 N C 1.210 176.749 175.510 0.049 0.000 1.024 209 N CA 0.607 53.703 53.050 0.076 0.000 0.726 209 N CB -0.330 38.208 38.487 0.085 0.000 0.908 209 N HN 1.132 nan 8.380 nan 0.000 0.542 210 G N -0.222 108.602 108.800 0.040 0.000 2.304 210 G HA2 -0.397 3.564 3.960 0.001 0.000 0.252 210 G HA3 -0.397 3.564 3.960 0.001 0.000 0.252 210 G C -0.047 174.858 174.900 0.010 0.000 1.014 210 G CA 0.714 45.830 45.100 0.027 0.000 0.619 210 G HN 0.596 nan 8.290 nan 0.000 0.525 211 Q N 1.254 121.060 119.800 0.010 0.000 2.295 211 Q HA 0.452 4.793 4.340 0.001 0.000 0.259 211 Q C -0.415 175.577 176.000 -0.013 0.000 0.976 211 Q CA -0.380 55.421 55.803 -0.004 0.000 0.923 211 Q CB 0.582 29.320 28.738 0.000 0.000 1.185 211 Q HN 0.323 nan 8.270 nan 0.000 0.410 212 D N 3.643 124.025 120.400 -0.029 0.000 2.348 212 D HA -0.038 4.602 4.640 0.001 0.000 0.253 212 D C 0.533 176.830 176.300 -0.005 0.000 1.161 212 D CA -0.256 53.722 54.000 -0.037 0.000 0.876 212 D CB 0.868 41.627 40.800 -0.069 0.000 1.160 212 D HN 0.575 nan 8.370 nan 0.000 0.459 213 L N 3.735 124.971 121.223 0.021 0.000 2.450 213 L HA -0.032 4.309 4.340 0.001 0.000 0.224 213 L C 1.327 178.247 176.870 0.083 0.000 1.149 213 L CA 0.985 55.862 54.840 0.062 0.000 0.816 213 L CB -1.225 40.901 42.059 0.110 0.000 0.932 213 L HN 0.771 nan 8.230 nan 0.000 0.449 214 K N 0.052 120.494 120.400 0.069 0.000 3.490 214 K HA -0.245 4.075 4.320 0.001 0.000 0.273 214 K C -0.328 176.275 176.600 0.005 0.000 0.916 214 K CA 0.501 56.804 56.287 0.027 0.000 0.718 214 K CB -0.781 31.715 32.500 -0.007 0.000 1.477 214 K HN 0.319 nan 8.250 nan 0.000 0.452 215 M N 0.362 119.964 119.600 0.003 0.000 2.777 215 M HA 0.190 4.670 4.480 0.001 0.000 0.307 215 M C -0.096 176.022 176.300 -0.304 0.000 1.228 215 M CA -1.046 54.151 55.300 -0.171 0.000 0.871 215 M CB 1.143 33.590 32.600 -0.256 0.000 1.721 215 M HN 0.118 nan 8.290 nan 0.000 0.487 216 D N 0.717 120.941 120.400 -0.293 0.000 2.371 216 D HA 0.084 4.724 4.640 0.001 0.000 0.256 216 D C 1.078 177.130 176.300 -0.412 0.000 1.193 216 D CA -0.418 53.432 54.000 -0.250 0.000 0.881 216 D CB 0.985 41.685 40.800 -0.167 0.000 1.143 216 D HN 0.750 nan 8.370 nan 0.000 0.473 217 C N 4.096 123.212 119.300 -0.306 0.000 2.385 217 C HA -0.190 4.270 4.460 0.001 0.000 0.275 217 C C 2.340 177.219 174.990 -0.186 0.000 1.199 217 C CA 0.545 59.406 59.018 -0.262 0.000 1.782 217 C CB -0.903 26.840 27.740 0.005 0.000 2.068 217 C HN 0.735 nan 8.230 nan 0.000 0.471 218 K N 0.865 121.207 120.400 -0.096 0.000 2.207 218 K HA -0.220 4.101 4.320 0.001 0.000 0.208 218 K C 2.215 178.837 176.600 0.036 0.000 1.046 218 K CA 2.251 58.548 56.287 0.016 0.000 0.929 218 K CB -0.188 32.326 32.500 0.024 0.000 0.720 218 K HN 0.700 nan 8.250 nan 0.000 0.463 219 E N -0.647 119.484 120.200 -0.115 0.000 2.158 219 E HA -0.148 4.203 4.350 0.001 0.000 0.191 219 E C 1.835 178.494 176.600 0.098 0.000 0.982 219 E CA 0.867 57.241 56.400 -0.044 0.000 0.823 219 E CB -0.121 29.485 29.700 -0.157 0.000 0.766 219 E HN 0.554 nan 8.360 nan 0.000 0.468 220 Y N 1.201 121.540 120.300 0.065 0.000 2.384 220 Y HA -0.094 4.456 4.550 0.001 0.000 0.289 220 Y C 1.478 177.412 175.900 0.056 0.000 1.152 220 Y CA 0.269 58.398 58.100 0.048 0.000 1.258 220 Y CB 0.134 38.606 38.460 0.020 0.000 0.979 220 Y HN 0.042 nan 8.280 nan 0.000 0.549 221 N N -1.155 117.677 118.700 0.219 0.000 2.291 221 N HA -0.046 4.694 4.740 0.001 0.000 0.244 221 N C -0.661 174.937 175.510 0.147 0.000 1.216 221 N CA -0.179 52.970 53.050 0.165 0.000 0.879 221 N CB 0.040 38.633 38.487 0.177 0.000 1.167 221 N HN 0.157 nan 8.380 nan 0.000 0.515 222 Y N 3.466 123.746 120.300 -0.034 0.000 2.770 222 Y HA -0.071 4.480 4.550 0.000 0.000 0.342 222 Y C 1.167 176.862 175.900 -0.341 0.000 1.221 222 Y CA 0.499 58.471 58.100 -0.213 0.000 1.560 222 Y CB -0.271 38.097 38.460 -0.154 0.000 1.213 222 Y HN 0.223 nan 8.280 nan 0.000 0.525 223 D N 2.304 122.214 120.400 -0.816 0.000 3.598 223 D HA -0.218 4.423 4.640 0.001 0.000 0.217 223 D C -0.659 175.553 176.300 -0.146 0.000 1.006 223 D CA 1.905 55.465 54.000 -0.734 0.000 2.236 223 D CB -1.021 39.361 40.800 -0.697 0.000 1.213 223 D HN 0.776 nan 8.370 nan 0.000 0.510 224 K N -1.048 119.292 120.400 -0.099 0.000 2.931 224 K HA 0.587 4.907 4.320 0.001 0.000 0.292 224 K C -1.784 174.807 176.600 -0.015 0.000 1.077 224 K CA -0.727 55.585 56.287 0.042 0.000 0.829 224 K CB 0.909 33.472 32.500 0.106 0.000 1.488 224 K HN 0.023 nan 8.250 nan 0.000 0.358 225 S N 0.966 116.687 115.700 0.034 0.000 2.647 225 S HA 0.630 5.101 4.470 0.001 0.000 0.300 225 S C -0.591 174.027 174.600 0.029 0.000 1.129 225 S CA -0.845 57.366 58.200 0.018 0.000 1.029 225 S CB 0.535 63.769 63.200 0.056 0.000 1.007 225 S HN 0.563 nan 8.310 nan 0.000 0.484 226 I N -0.327 120.236 120.570 -0.011 0.000 3.002 226 I HA 0.811 4.981 4.170 0.001 0.000 0.310 226 I C -1.313 174.874 176.117 0.116 0.000 1.087 226 I CA -1.226 60.106 61.300 0.054 0.000 1.017 226 I CB 1.852 39.815 38.000 -0.062 0.000 1.226 226 I HN 0.250 nan 8.210 nan 0.000 0.443 227 V N 2.628 122.674 119.914 0.220 0.000 2.347 227 V HA 0.369 4.489 4.120 0.001 0.000 0.280 227 V C -1.009 175.232 176.094 0.244 0.000 1.021 227 V CA 0.027 62.461 62.300 0.223 0.000 0.847 227 V CB 0.943 32.903 31.823 0.229 0.000 0.990 227 V HN 0.760 nan 8.190 nan 0.000 0.444 228 D N 2.863 123.362 120.400 0.165 0.000 2.421 228 D HA 0.256 4.896 4.640 0.001 0.000 0.254 228 D C 1.164 177.520 176.300 0.094 0.000 1.238 228 D CA 0.046 54.127 54.000 0.134 0.000 0.919 228 D CB 1.942 42.805 40.800 0.104 0.000 1.152 228 D HN 0.452 nan 8.370 nan 0.000 0.552 229 S N 1.694 117.434 115.700 0.068 0.000 2.419 229 S HA -0.080 4.390 4.470 0.001 0.000 0.235 229 S C 1.923 176.547 174.600 0.040 0.000 1.019 229 S CA 0.936 59.163 58.200 0.045 0.000 0.982 229 S CB -0.226 62.964 63.200 -0.017 0.000 0.789 229 S HN 0.440 nan 8.310 nan 0.000 0.490 230 G N 0.349 109.150 108.800 0.002 0.000 2.920 230 G HA2 0.232 4.193 3.960 0.001 0.000 0.208 230 G HA3 0.232 4.193 3.960 0.001 0.000 0.208 230 G C 0.215 175.100 174.900 -0.026 0.000 1.159 230 G CA 0.234 45.303 45.100 -0.051 0.000 0.784 230 G HN 0.495 nan 8.290 nan 0.000 0.535 231 T N 0.405 114.970 114.554 0.018 0.000 2.771 231 T HA 0.356 4.706 4.350 0.001 0.000 0.281 231 T C 1.427 176.147 174.700 0.033 0.000 0.982 231 T CA -0.350 61.761 62.100 0.018 0.000 0.978 231 T CB 1.802 70.683 68.868 0.021 0.000 0.930 231 T HN -0.002 nan 8.240 nan 0.000 0.447 232 T N 3.544 118.111 114.554 0.021 0.000 2.708 232 T HA -0.039 4.311 4.350 0.001 0.000 0.266 232 T C 1.055 175.771 174.700 0.026 0.000 1.037 232 T CA 1.076 63.193 62.100 0.028 0.000 1.146 232 T CB -0.056 68.817 68.868 0.009 0.000 0.865 232 T HN 0.434 nan 8.240 nan 0.000 0.435 233 N N 0.602 119.302 118.700 0.001 0.000 2.478 233 N HA 0.370 5.110 4.740 0.001 0.000 0.275 233 N C -0.875 174.628 175.510 -0.013 0.000 1.221 233 N CA -0.727 52.310 53.050 -0.022 0.000 0.979 233 N CB 0.477 38.926 38.487 -0.063 0.000 1.202 233 N HN 0.116 nan 8.380 nan 0.000 0.564 234 L N 1.307 122.511 121.223 -0.031 0.000 2.255 234 L HA 0.358 4.698 4.340 0.001 0.000 0.289 234 L C -0.470 176.378 176.870 -0.038 0.000 1.046 234 L CA -0.400 54.430 54.840 -0.016 0.000 0.816 234 L CB 0.089 42.138 42.059 -0.018 0.000 1.197 234 L HN 0.310 nan 8.230 nan 0.000 0.427 235 R N 6.357 126.838 120.500 -0.032 0.000 2.346 235 R HA 0.641 4.981 4.340 0.001 0.000 0.311 235 R C -1.149 175.140 176.300 -0.018 0.000 0.983 235 R CA -0.750 55.317 56.100 -0.054 0.000 0.880 235 R CB 2.023 32.281 30.300 -0.069 0.000 1.100 235 R HN 0.625 nan 8.270 nan 0.000 0.453 236 L N 3.406 124.634 121.223 0.008 0.000 2.370 236 L HA 0.460 4.801 4.340 0.001 0.000 0.266 236 L C -2.363 174.563 176.870 0.092 0.000 1.002 236 L CA -2.725 52.165 54.840 0.083 0.000 0.818 236 L CB 2.442 44.611 42.059 0.184 0.000 1.325 236 L HN 0.238 nan 8.230 nan 0.000 0.418 237 P HA -0.053 nan 4.420 nan 0.000 0.261 237 P C 0.399 177.809 177.300 0.183 0.000 1.183 237 P CA 0.122 63.294 63.100 0.120 0.000 0.761 237 P CB 0.558 32.367 31.700 0.182 0.000 0.785 238 K N 5.299 125.793 120.400 0.156 0.000 2.128 238 K HA -0.359 3.962 4.320 0.001 0.000 0.220 238 K C 1.667 178.409 176.600 0.235 0.000 1.049 238 K CA 2.414 58.826 56.287 0.208 0.000 0.948 238 K CB -0.258 32.331 32.500 0.148 0.000 0.742 238 K HN 0.233 nan 8.250 nan 0.000 0.465 239 K N -0.051 120.452 120.400 0.171 0.000 2.032 239 K HA -0.126 4.194 4.320 0.001 0.000 0.209 239 K C 2.029 178.702 176.600 0.122 0.000 1.048 239 K CA 1.791 58.148 56.287 0.116 0.000 0.927 239 K CB 0.005 32.548 32.500 0.072 0.000 0.712 239 K HN 0.138 nan 8.250 nan 0.000 0.441 240 V N 0.942 120.958 119.914 0.171 0.000 2.427 240 V HA -0.206 3.915 4.120 0.001 0.000 0.248 240 V C 1.973 178.167 176.094 0.166 0.000 1.051 240 V CA 1.588 64.003 62.300 0.192 0.000 1.048 240 V CB -0.577 31.407 31.823 0.268 0.000 0.666 240 V HN 0.323 nan 8.190 nan 0.000 0.456 241 F N 1.757 121.751 119.950 0.073 0.000 2.134 241 F HA -0.158 4.369 4.527 0.000 0.000 0.299 241 F C 2.453 178.286 175.800 0.054 0.000 1.097 241 F CA 1.845 59.885 58.000 0.067 0.000 1.264 241 F CB -0.318 38.724 39.000 0.071 0.000 1.001 241 F HN 0.213 nan 8.300 nan 0.000 0.479 242 E N 0.806 120.919 120.200 -0.146 0.000 2.058 242 E HA -0.243 4.107 4.350 0.001 0.000 0.194 242 E C 2.463 178.919 176.600 -0.240 0.000 0.997 242 E CA 1.357 57.610 56.400 -0.245 0.000 0.801 242 E CB -0.968 28.701 29.700 -0.053 0.000 0.746 242 E HN 0.512 nan 8.360 nan 0.000 0.450 243 A N 1.989 124.739 122.820 -0.117 0.000 1.877 243 A HA -0.082 4.239 4.320 0.001 0.000 0.216 243 A C 2.526 180.036 177.584 -0.123 0.000 1.186 243 A CA 2.112 54.096 52.037 -0.089 0.000 0.620 243 A CB -0.754 18.240 19.000 -0.009 0.000 0.822 243 A HN 0.289 nan 8.150 nan 0.000 0.443 244 A N -0.442 122.310 122.820 -0.113 0.000 1.873 244 A HA -0.085 4.236 4.320 0.001 0.000 0.218 244 A C 2.250 179.726 177.584 -0.180 0.000 1.193 244 A CA 2.116 54.092 52.037 -0.102 0.000 0.629 244 A CB -1.160 17.818 19.000 -0.037 0.000 0.826 244 A HN 0.486 nan 8.150 nan 0.000 0.447 245 V N 0.334 120.034 119.914 -0.357 0.000 2.332 245 V HA -0.298 3.823 4.120 0.001 0.000 0.248 245 V C 2.541 178.333 176.094 -0.503 0.000 1.055 245 V CA 2.443 64.448 62.300 -0.491 0.000 1.038 245 V CB -0.755 30.636 31.823 -0.721 0.000 0.651 245 V HN 0.701 nan 8.190 nan 0.000 0.450 246 K N -0.154 120.023 120.400 -0.372 0.000 2.103 246 K HA -0.213 4.108 4.320 0.001 0.000 0.207 246 K C 2.471 178.939 176.600 -0.220 0.000 1.048 246 K CA 1.783 57.898 56.287 -0.288 0.000 0.930 246 K CB -0.243 32.139 32.500 -0.195 0.000 0.716 246 K HN 0.412 nan 8.250 nan 0.000 0.444 247 S N 0.387 115.987 115.700 -0.168 0.000 2.371 247 S HA -0.016 4.454 4.470 0.001 0.000 0.224 247 S C 1.856 176.414 174.600 -0.070 0.000 1.029 247 S CA 0.819 58.963 58.200 -0.094 0.000 0.978 247 S CB -0.146 63.020 63.200 -0.056 0.000 0.833 247 S HN 0.333 nan 8.310 nan 0.000 0.466 248 I N 1.031 121.549 120.570 -0.087 0.000 2.394 248 I HA -0.137 4.033 4.170 0.001 0.000 0.251 248 I C 2.507 178.618 176.117 -0.011 0.000 1.136 248 I CA 1.050 62.376 61.300 0.043 0.000 1.425 248 I CB -0.220 37.880 38.000 0.168 0.000 1.079 248 I HN 0.241 nan 8.210 nan 0.000 0.425 249 K N 0.876 121.082 120.400 -0.324 0.000 2.097 249 K HA -0.116 4.205 4.320 0.001 0.000 0.205 249 K C 2.265 178.823 176.600 -0.070 0.000 1.050 249 K CA 1.422 57.532 56.287 -0.293 0.000 0.938 249 K CB -0.176 32.012 32.500 -0.520 0.000 0.718 249 K HN 0.299 nan 8.250 nan 0.000 0.442 250 A N 1.150 123.920 122.820 -0.084 0.000 1.930 250 A HA -0.065 4.255 4.320 0.001 0.000 0.217 250 A C 2.252 179.832 177.584 -0.007 0.000 1.175 250 A CA 1.713 53.724 52.037 -0.044 0.000 0.627 250 A CB -0.447 18.522 19.000 -0.051 0.000 0.815 250 A HN 0.330 nan 8.150 nan 0.000 0.443 251 A N -0.057 122.776 122.820 0.022 0.000 2.016 251 A HA 0.077 4.397 4.320 0.001 0.000 0.217 251 A C 2.040 179.638 177.584 0.024 0.000 1.162 251 A CA 1.687 53.749 52.037 0.041 0.000 0.662 251 A CB -0.458 18.594 19.000 0.087 0.000 0.812 251 A HN 0.950 nan 8.150 nan 0.000 0.450 252 S N -0.284 115.441 115.700 0.043 0.000 2.574 252 S HA 0.095 4.565 4.470 0.001 0.000 0.242 252 S C 1.225 175.832 174.600 0.011 0.000 0.982 252 S CA 0.518 58.698 58.200 -0.033 0.000 0.977 252 S CB -0.387 62.747 63.200 -0.111 0.000 0.814 252 S HN 0.686 nan 8.310 nan 0.000 0.464 253 S N 1.691 117.394 115.700 0.005 0.000 2.537 253 S HA -0.147 4.323 4.470 0.001 0.000 0.240 253 S C 1.761 176.324 174.600 -0.062 0.000 0.981 253 S CA 1.176 59.362 58.200 -0.023 0.000 0.948 253 S CB -1.427 61.758 63.200 -0.025 0.000 0.759 253 S HN 0.755 nan 8.310 nan 0.000 0.531 254 T N -1.284 113.231 114.554 -0.064 0.000 3.113 254 T HA 0.165 4.515 4.350 0.001 0.000 0.263 254 T C 0.363 175.007 174.700 -0.094 0.000 1.143 254 T CA 0.348 62.408 62.100 -0.066 0.000 1.090 254 T CB -0.273 68.564 68.868 -0.052 0.000 0.922 254 T HN 0.572 nan 8.240 nan 0.000 0.521 255 E N 0.203 120.308 120.200 -0.158 0.000 2.340 255 E HA 0.488 4.838 4.350 0.001 0.000 0.273 255 E C -1.043 175.197 176.600 -0.599 0.000 0.891 255 E CA -1.070 55.148 56.400 -0.303 0.000 0.757 255 E CB 1.616 31.201 29.700 -0.192 0.000 1.231 255 E HN -0.010 nan 8.360 nan 0.000 0.439 256 K N 1.997 121.987 120.400 -0.682 0.000 2.270 256 K HA 0.534 4.855 4.320 0.001 0.000 0.255 256 K C -1.009 175.095 176.600 -0.827 0.000 0.936 256 K CA -0.530 55.395 56.287 -0.603 0.000 0.809 256 K CB 1.150 33.513 32.500 -0.229 0.000 1.131 256 K HN 0.358 nan 8.250 nan 0.000 0.427 257 F N 2.368 122.384 119.950 0.110 0.000 2.532 257 F HA 0.369 4.896 4.527 0.000 0.000 0.321 257 F C -1.691 174.175 175.800 0.111 0.000 1.089 257 F CA -2.245 55.727 58.000 -0.045 0.000 0.926 257 F CB 1.195 39.942 39.000 -0.421 0.000 1.168 257 F HN 0.308 nan 8.300 nan 0.000 0.459 258 P HA -0.028 nan 4.420 nan 0.000 0.266 258 P C 0.043 177.530 177.300 0.312 0.000 1.193 258 P CA 0.072 63.294 63.100 0.203 0.000 0.770 258 P CB 1.016 32.792 31.700 0.128 0.000 0.836 259 D N 2.269 122.846 120.400 0.296 0.000 2.271 259 D HA -0.125 4.515 4.640 0.001 0.000 0.207 259 D C 2.042 178.516 176.300 0.291 0.000 0.983 259 D CA 1.695 55.901 54.000 0.344 0.000 0.878 259 D CB -0.551 40.381 40.800 0.220 0.000 0.920 259 D HN 0.635 nan 8.370 nan 0.000 0.479 260 G N 0.212 109.141 108.800 0.216 0.000 2.443 260 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 260 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 260 G C 1.357 176.358 174.900 0.170 0.000 1.131 260 G CA 0.049 45.252 45.100 0.171 0.000 0.775 260 G HN 0.257 nan 8.290 nan 0.000 0.547 261 F N 0.217 120.163 119.950 -0.007 0.000 2.163 261 F HA 0.081 4.608 4.527 0.001 0.000 0.297 261 F C 2.078 177.772 175.800 -0.177 0.000 1.094 261 F CA 0.740 58.642 58.000 -0.165 0.000 1.290 261 F CB -0.260 38.506 39.000 -0.391 0.000 1.017 261 F HN 0.208 nan 8.300 nan 0.000 0.483 262 W N 0.367 121.585 121.300 -0.136 0.000 2.699 262 W HA 0.065 4.725 4.660 0.000 0.000 0.249 262 W C 1.385 177.902 176.519 -0.004 0.000 1.280 262 W CA 0.272 57.379 57.345 -0.397 0.000 1.345 262 W CB -0.184 29.152 29.460 -0.207 0.000 1.128 262 W HN -0.029 nan 8.180 nan 0.000 0.642 263 L N 0.250 121.632 121.223 0.265 0.000 2.700 263 L HA 0.344 4.684 4.340 0.001 0.000 0.234 263 L C 1.707 178.686 176.870 0.182 0.000 1.156 263 L CA 0.391 55.397 54.840 0.276 0.000 0.946 263 L CB -0.499 41.693 42.059 0.221 0.000 1.216 263 L HN 0.177 nan 8.230 nan 0.000 0.493 264 G N 0.203 109.090 108.800 0.145 0.000 2.168 264 G HA2 -0.282 3.678 3.960 0.001 0.000 0.257 264 G HA3 -0.282 3.678 3.960 0.001 0.000 0.257 264 G C 0.900 175.843 174.900 0.071 0.000 0.997 264 G CA 0.500 45.655 45.100 0.091 0.000 0.708 264 G HN 0.363 nan 8.290 nan 0.000 0.520 265 E N -0.121 120.129 120.200 0.083 0.000 2.140 265 E HA 0.021 4.371 4.350 0.001 0.000 0.191 265 E C 1.642 178.287 176.600 0.074 0.000 0.973 265 E CA 1.553 57.998 56.400 0.076 0.000 0.829 265 E CB 0.093 29.844 29.700 0.085 0.000 0.781 265 E HN 0.952 nan 8.360 nan 0.000 0.466 266 Q N -0.113 119.744 119.800 0.096 0.000 2.458 266 Q HA 0.602 4.942 4.340 0.001 0.000 0.282 266 Q C -0.353 175.728 176.000 0.136 0.000 1.106 266 Q CA -0.732 55.127 55.803 0.094 0.000 0.814 266 Q CB 1.639 30.428 28.738 0.085 0.000 1.425 266 Q HN -0.114 nan 8.270 nan 0.000 0.437 267 L N 0.276 121.549 121.223 0.084 0.000 2.431 267 L HA 0.695 5.035 4.340 0.001 0.000 0.260 267 L C -0.435 176.422 176.870 -0.021 0.000 1.098 267 L CA -1.243 53.645 54.840 0.080 0.000 0.800 267 L CB 1.413 43.474 42.059 0.003 0.000 1.210 267 L HN 0.396 nan 8.230 nan 0.000 0.465 268 V N -0.345 119.485 119.914 -0.140 0.000 2.735 268 V HA 0.455 4.575 4.120 0.001 0.000 0.310 268 V C -0.706 175.049 176.094 -0.565 0.000 1.061 268 V CA -0.504 61.479 62.300 -0.528 0.000 0.913 268 V CB 1.958 33.155 31.823 -1.044 0.000 1.005 268 V HN 0.844 nan 8.190 nan 0.000 0.428 269 C N 3.731 122.617 119.300 -0.689 0.000 2.563 269 C HA 0.732 5.193 4.460 0.001 0.000 0.314 269 C C -0.931 173.708 174.990 -0.584 0.000 1.199 269 C CA -0.976 57.762 59.018 -0.467 0.000 1.564 269 C CB 1.558 29.159 27.740 -0.232 0.000 2.173 269 C HN 0.869 nan 8.230 nan 0.000 0.485 270 W N 0.916 122.230 121.300 0.023 0.000 3.033 270 W HA 0.391 5.051 4.660 0.001 0.000 0.336 270 W C -0.419 176.111 176.519 0.017 0.000 1.173 270 W CA -0.530 56.828 57.345 0.020 0.000 1.185 270 W CB 1.080 30.549 29.460 0.016 0.000 1.425 270 W HN 0.682 nan 8.180 nan 0.000 0.536 271 Q N 1.134 121.075 119.800 0.234 0.000 2.369 271 Q HA 0.230 4.570 4.340 0.001 0.000 0.295 271 Q C 0.541 176.629 176.000 0.147 0.000 1.075 271 Q CA 0.197 56.083 55.803 0.139 0.000 0.941 271 Q CB 0.571 29.372 28.738 0.104 0.000 1.260 271 Q HN 0.439 nan 8.270 nan 0.000 0.417 272 A N 1.730 124.610 122.820 0.100 0.000 2.608 272 A HA 0.167 4.487 4.320 0.001 0.000 0.239 272 A C 1.307 178.948 177.584 0.094 0.000 1.018 272 A CA 0.841 52.932 52.037 0.090 0.000 0.766 272 A CB -0.802 18.230 19.000 0.052 0.000 0.928 272 A HN 1.110 nan 8.150 nan 0.000 0.512 273 G N 1.878 110.746 108.800 0.112 0.000 2.212 273 G HA2 -0.255 3.705 3.960 0.001 0.000 0.267 273 G HA3 -0.255 3.705 3.960 0.001 0.000 0.267 273 G C 0.730 175.677 174.900 0.079 0.000 1.002 273 G CA 1.579 46.740 45.100 0.102 0.000 0.729 273 G HN 2.332 nan 8.290 nan 0.000 0.517 274 T N -2.976 111.617 114.554 0.064 0.000 3.132 274 T HA 0.406 4.757 4.350 0.001 0.000 0.274 274 T C 0.796 175.361 174.700 -0.225 0.000 1.011 274 T CA 0.728 62.823 62.100 -0.007 0.000 0.899 274 T CB 0.425 69.326 68.868 0.054 0.000 1.089 274 T HN 0.314 nan 8.240 nan 0.000 0.543 275 T N 6.084 120.432 114.554 -0.344 0.000 2.822 275 T HA 0.143 4.494 4.350 0.001 0.000 0.288 275 T C -2.067 171.975 174.700 -1.097 0.000 0.991 275 T CA -0.422 61.039 62.100 -1.065 0.000 1.176 275 T CB 0.613 68.785 68.868 -1.160 0.000 0.951 275 T HN 0.256 nan 8.240 nan 0.000 0.526 276 P HA 0.115 nan 4.420 nan 0.000 0.220 276 P C 0.327 177.449 177.300 -0.296 0.000 1.806 276 P CA -0.385 62.389 63.100 -0.543 0.000 0.976 276 P CB -0.315 31.146 31.700 -0.398 0.000 1.952 277 W N 2.181 123.399 121.300 -0.137 0.000 2.290 277 W HA -0.298 4.362 4.660 0.001 0.000 0.311 277 W C 2.110 178.684 176.519 0.093 0.000 1.238 277 W CA 1.647 58.980 57.345 -0.021 0.000 1.255 277 W CB -1.510 27.919 29.460 -0.052 0.000 1.145 277 W HN 0.300 nan 8.180 nan 0.000 0.506 278 N N 1.532 120.383 118.700 0.253 0.000 2.443 278 N HA -0.184 4.556 4.740 0.001 0.000 0.184 278 N C 1.380 176.946 175.510 0.094 0.000 1.037 278 N CA 1.936 55.076 53.050 0.149 0.000 0.896 278 N CB -0.974 37.536 38.487 0.038 0.000 0.959 278 N HN 0.445 nan 8.380 nan 0.000 0.442 279 I N -4.149 116.444 120.570 0.039 0.000 3.226 279 I HA 0.246 4.416 4.170 0.001 0.000 0.277 279 I C -0.415 175.642 176.117 -0.100 0.000 1.243 279 I CA -0.193 61.057 61.300 -0.083 0.000 1.459 279 I CB -0.244 37.629 38.000 -0.213 0.000 1.093 279 I HN -0.178 nan 8.210 nan 0.000 0.453 280 F N 4.211 124.271 119.950 0.184 0.000 2.396 280 F HA 0.482 5.009 4.527 0.000 0.000 0.343 280 F C -1.915 174.060 175.800 0.292 0.000 1.104 280 F CA -2.578 55.602 58.000 0.300 0.000 1.161 280 F CB 0.289 39.483 39.000 0.323 0.000 1.146 280 F HN -0.098 nan 8.300 nan 0.000 0.522 281 P HA 0.193 nan 4.420 nan 0.000 0.276 281 P C -0.717 176.828 177.300 0.409 0.000 1.244 281 P CA -0.276 63.035 63.100 0.352 0.000 0.801 281 P CB 1.562 33.419 31.700 0.261 0.000 1.006 282 V N -0.075 120.004 119.914 0.274 0.000 3.083 282 V HA 0.498 4.618 4.120 0.001 0.000 0.306 282 V C 0.201 176.426 176.094 0.217 0.000 1.077 282 V CA -0.586 61.867 62.300 0.255 0.000 1.073 282 V CB 0.331 32.248 31.823 0.156 0.000 1.081 282 V HN 0.322 nan 8.190 nan 0.000 0.474 283 I N 1.776 122.463 120.570 0.195 0.000 2.465 283 I HA 0.498 4.668 4.170 0.001 0.000 0.291 283 I C -0.201 175.932 176.117 0.027 0.000 1.014 283 I CA -0.187 61.171 61.300 0.097 0.000 1.093 283 I CB 2.140 40.185 38.000 0.076 0.000 1.267 283 I HN 0.700 nan 8.210 nan 0.000 0.431 284 S N 6.686 122.365 115.700 -0.037 0.000 2.502 284 S HA 0.650 5.121 4.470 0.001 0.000 0.304 284 S C -0.575 173.914 174.600 -0.185 0.000 1.097 284 S CA -0.597 57.518 58.200 -0.141 0.000 1.045 284 S CB 1.439 64.531 63.200 -0.180 0.000 1.019 284 S HN 0.339 nan 8.310 nan 0.000 0.481 285 L N 3.570 124.614 121.223 -0.299 0.000 2.325 285 L HA 0.503 4.843 4.340 0.001 0.000 0.281 285 L C -1.337 175.273 176.870 -0.434 0.000 1.004 285 L CA -0.791 53.869 54.840 -0.300 0.000 0.823 285 L CB 0.883 42.758 42.059 -0.306 0.000 1.236 285 L HN 0.614 nan 8.230 nan 0.000 0.415 286 Y N 3.880 123.947 120.300 -0.387 0.000 2.327 286 Y HA 0.471 5.022 4.550 0.001 0.000 0.336 286 Y C 0.103 175.739 175.900 -0.439 0.000 1.035 286 Y CA -0.208 57.643 58.100 -0.415 0.000 1.165 286 Y CB 1.110 39.376 38.460 -0.324 0.000 1.181 286 Y HN 0.365 nan 8.280 nan 0.000 0.494 287 L N 4.395 125.269 121.223 -0.582 0.000 2.334 287 L HA 0.489 4.830 4.340 0.001 0.000 0.273 287 L C -0.018 176.625 176.870 -0.378 0.000 1.013 287 L CA -1.119 53.373 54.840 -0.580 0.000 0.816 287 L CB 1.755 43.225 42.059 -0.982 0.000 1.278 287 L HN 0.628 nan 8.230 nan 0.000 0.431 288 M N 1.689 121.223 119.600 -0.110 0.000 2.238 288 M HA 0.281 4.761 4.480 0.001 0.000 0.350 288 M C 0.500 176.912 176.300 0.185 0.000 1.321 288 M CA 0.264 55.594 55.300 0.050 0.000 1.097 288 M CB 0.778 33.426 32.600 0.080 0.000 1.713 288 M HN 0.663 nan 8.290 nan 0.000 0.455 289 G N 3.581 112.555 108.800 0.291 0.000 2.535 289 G HA2 0.214 4.174 3.960 0.001 0.000 0.282 289 G HA3 0.214 4.174 3.960 0.001 0.000 0.282 289 G C 0.020 175.100 174.900 0.301 0.000 1.350 289 G CA -0.370 45.002 45.100 0.455 0.000 1.039 289 G HN 0.909 nan 8.290 nan 0.000 0.509 290 E N -1.510 118.850 120.200 0.267 0.000 2.102 290 E HA 0.024 4.374 4.350 0.001 0.000 0.190 290 E C 0.780 177.456 176.600 0.126 0.000 0.971 290 E CA 0.003 56.503 56.400 0.166 0.000 0.821 290 E CB 0.124 29.895 29.700 0.117 0.000 0.777 290 E HN 0.100 nan 8.360 nan 0.000 0.460 291 V N 3.008 123.002 119.914 0.133 0.000 2.655 291 V HA -0.038 4.082 4.120 0.001 0.000 0.300 291 V C 0.397 176.558 176.094 0.111 0.000 1.044 291 V CA 0.313 62.675 62.300 0.103 0.000 1.095 291 V CB 1.127 33.013 31.823 0.105 0.000 0.952 291 V HN 0.213 nan 8.190 nan 0.000 0.485 292 T N 6.083 120.687 114.554 0.083 0.000 2.928 292 T HA 0.051 4.402 4.350 0.001 0.000 0.305 292 T C 0.998 175.747 174.700 0.082 0.000 1.035 292 T CA 0.128 62.274 62.100 0.076 0.000 1.145 292 T CB -0.127 68.774 68.868 0.055 0.000 0.963 292 T HN 0.855 nan 8.240 nan 0.000 0.545 293 N N 0.553 119.302 118.700 0.083 0.000 2.828 293 N HA -0.163 4.577 4.740 0.001 0.000 0.248 293 N C -0.013 175.561 175.510 0.107 0.000 1.044 293 N CA 0.968 54.068 53.050 0.082 0.000 0.851 293 N CB -0.600 37.925 38.487 0.065 0.000 1.136 293 N HN 0.785 nan 8.380 nan 0.000 0.572 294 Q N 0.086 119.969 119.800 0.138 0.000 2.297 294 Q HA 0.671 5.011 4.340 0.001 0.000 0.269 294 Q C -0.335 175.801 176.000 0.226 0.000 1.051 294 Q CA -0.392 55.519 55.803 0.180 0.000 0.869 294 Q CB 1.828 30.684 28.738 0.197 0.000 1.346 294 Q HN 0.319 nan 8.270 nan 0.000 0.457 295 S N 0.432 116.299 115.700 0.279 0.000 2.636 295 S HA 0.715 5.185 4.470 0.001 0.000 0.266 295 S C -1.409 173.411 174.600 0.368 0.000 1.147 295 S CA -0.845 57.538 58.200 0.304 0.000 0.815 295 S CB 0.799 64.120 63.200 0.202 0.000 1.119 295 S HN 0.631 nan 8.310 nan 0.000 0.470 296 F N -0.862 119.134 119.950 0.078 0.000 2.664 296 F HA 0.917 5.444 4.527 0.001 0.000 0.317 296 F C -0.740 174.915 175.800 -0.242 0.000 1.108 296 F CA -1.274 56.635 58.000 -0.151 0.000 0.957 296 F CB 1.394 40.038 39.000 -0.593 0.000 1.365 296 F HN 0.966 nan 8.300 nan 0.000 0.475 297 R N 2.228 122.532 120.500 -0.325 0.000 2.621 297 R HA 0.798 5.138 4.340 0.001 0.000 0.292 297 R C -1.478 174.541 176.300 -0.469 0.000 0.969 297 R CA -0.885 54.764 56.100 -0.752 0.000 0.887 297 R CB 2.308 31.760 30.300 -1.414 0.000 1.180 297 R HN 0.981 nan 8.270 nan 0.000 0.450 298 I N -0.391 119.841 120.570 -0.564 0.000 2.412 298 I HA 0.560 4.730 4.170 0.001 0.000 0.296 298 I C -1.030 174.931 176.117 -0.260 0.000 0.987 298 I CA -0.710 60.280 61.300 -0.516 0.000 1.180 298 I CB 2.414 39.750 38.000 -1.106 0.000 1.340 298 I HN 0.534 nan 8.210 nan 0.000 0.455 299 T N 7.170 121.758 114.554 0.057 0.000 2.848 299 T HA 0.646 4.997 4.350 0.001 0.000 0.285 299 T C -0.172 174.681 174.700 0.254 0.000 0.995 299 T CA -0.466 61.696 62.100 0.102 0.000 0.970 299 T CB 1.772 70.655 68.868 0.025 0.000 0.976 299 T HN 0.670 nan 8.240 nan 0.000 0.441 300 I N 0.552 121.236 120.570 0.191 0.000 2.910 300 I HA 0.788 4.958 4.170 0.001 0.000 0.310 300 I C -1.129 175.073 176.117 0.141 0.000 1.043 300 I CA -1.420 59.962 61.300 0.136 0.000 1.053 300 I CB 1.393 39.505 38.000 0.186 0.000 1.242 300 I HN 0.448 nan 8.210 nan 0.000 0.452 301 L N 1.602 122.865 121.223 0.067 0.000 2.298 301 L HA 0.589 4.929 4.340 0.001 0.000 0.268 301 L C -1.737 175.033 176.870 -0.167 0.000 1.010 301 L CA -1.746 53.117 54.840 0.038 0.000 0.812 301 L CB 1.335 43.381 42.059 -0.022 0.000 1.331 301 L HN 0.397 nan 8.230 nan 0.000 0.450 302 P HA -0.140 nan 4.420 nan 0.000 0.225 302 P C 0.889 177.921 177.300 -0.447 0.000 1.148 302 P CA 1.021 63.590 63.100 -0.886 0.000 0.779 302 P CB 0.308 31.841 31.700 -0.278 0.000 0.780 303 Q N -0.337 119.213 119.800 -0.416 0.000 2.291 303 Q HA -0.165 4.176 4.340 0.001 0.000 0.206 303 Q C 2.178 178.037 176.000 -0.235 0.000 0.976 303 Q CA 1.569 57.032 55.803 -0.566 0.000 0.875 303 Q CB -0.505 27.855 28.738 -0.630 0.000 0.927 303 Q HN 0.298 nan 8.270 nan 0.000 0.450 304 Q N -1.918 117.775 119.800 -0.178 0.000 2.226 304 Q HA -0.010 4.330 4.340 0.001 0.000 0.199 304 Q C 1.200 177.212 176.000 0.019 0.000 0.945 304 Q CA 0.900 56.676 55.803 -0.046 0.000 0.861 304 Q CB 0.076 28.822 28.738 0.013 0.000 0.953 304 Q HN 0.684 nan 8.270 nan 0.000 0.490 305 Y N -1.798 118.510 120.300 0.013 0.000 2.482 305 Y HA 0.398 4.948 4.550 0.001 0.000 0.270 305 Y C -0.045 175.824 175.900 -0.052 0.000 1.152 305 Y CA -0.231 57.839 58.100 -0.052 0.000 1.292 305 Y CB 0.006 38.406 38.460 -0.100 0.000 1.070 305 Y HN -0.171 nan 8.280 nan 0.000 0.528 306 L N 3.803 124.995 121.223 -0.052 0.000 2.321 306 L HA 0.416 4.756 4.340 0.001 0.000 0.272 306 L C -0.261 176.750 176.870 0.234 0.000 1.050 306 L CA -0.411 54.467 54.840 0.063 0.000 0.893 306 L CB 0.609 42.543 42.059 -0.208 0.000 1.272 306 L HN 0.126 nan 8.230 nan 0.000 0.435 307 R N 4.092 124.732 120.500 0.235 0.000 2.438 307 R HA 0.295 4.635 4.340 0.001 0.000 0.287 307 R C -2.317 174.164 176.300 0.302 0.000 1.077 307 R CA -1.607 54.631 56.100 0.230 0.000 1.034 307 R CB 0.478 30.846 30.300 0.113 0.000 0.993 307 R HN 0.269 nan 8.270 nan 0.000 0.459 308 P HA 0.101 nan 4.420 nan 0.000 0.278 308 P C -0.638 176.640 177.300 -0.036 0.000 1.238 308 P CA -0.289 62.830 63.100 0.032 0.000 0.794 308 P CB 1.377 33.122 31.700 0.075 0.000 0.955 309 V N -1.072 118.776 119.914 -0.110 0.000 3.049 309 V HA 0.559 4.679 4.120 0.001 0.000 0.309 309 V C -0.471 175.573 176.094 -0.084 0.000 1.148 309 V CA -1.444 60.814 62.300 -0.070 0.000 0.990 309 V CB 1.823 33.619 31.823 -0.044 0.000 1.039 309 V HN 0.397 nan 8.190 nan 0.000 0.430 310 E N 2.008 122.176 120.200 -0.054 0.000 2.257 310 E HA 0.265 4.616 4.350 0.001 0.000 0.278 310 E C -0.216 176.357 176.600 -0.045 0.000 1.049 310 E CA 0.076 56.451 56.400 -0.042 0.000 0.876 310 E CB 0.737 30.421 29.700 -0.026 0.000 1.035 310 E HN 0.892 nan 8.360 nan 0.000 0.419 311 D N 3.116 123.486 120.400 -0.050 0.000 2.478 311 D HA -0.098 4.543 4.640 0.001 0.000 0.234 311 D C 1.295 177.576 176.300 -0.032 0.000 1.154 311 D CA 0.503 54.474 54.000 -0.048 0.000 0.874 311 D CB 0.989 41.760 40.800 -0.048 0.000 1.198 311 D HN 0.283 nan 8.370 nan 0.000 0.455 312 V N 2.104 122.000 119.914 -0.030 0.000 2.221 312 V HA -0.111 4.009 4.120 0.001 0.000 0.244 312 V C 1.203 177.287 176.094 -0.018 0.000 1.043 312 V CA 1.511 63.798 62.300 -0.021 0.000 0.996 312 V CB -1.668 30.143 31.823 -0.019 0.000 0.636 312 V HN 0.666 nan 8.190 nan 0.000 0.454 313 A N 1.227 124.037 122.820 -0.017 0.000 2.332 313 A HA 0.490 4.810 4.320 0.001 0.000 0.258 313 A C 0.805 178.381 177.584 -0.012 0.000 1.087 313 A CA 0.391 52.420 52.037 -0.013 0.000 0.802 313 A CB -0.254 18.738 19.000 -0.013 0.000 1.042 313 A HN 1.098 nan 8.150 nan 0.000 0.489 314 T N 0.311 114.860 114.554 -0.008 0.000 2.771 314 T HA 0.448 4.798 4.350 0.001 0.000 0.277 314 T C 0.228 174.925 174.700 -0.005 0.000 0.919 314 T CA 0.281 62.378 62.100 -0.006 0.000 1.163 314 T CB -0.924 67.942 68.868 -0.003 0.000 0.876 314 T HN 1.554 nan 8.240 nan 0.000 0.545 315 S N 2.662 118.359 115.700 -0.005 0.000 2.625 315 S HA 0.409 4.879 4.470 0.001 0.000 0.271 315 S C 0.665 175.267 174.600 0.002 0.000 1.161 315 S CA -1.060 57.139 58.200 -0.003 0.000 0.820 315 S CB 1.784 64.980 63.200 -0.008 0.000 1.137 315 S HN 0.424 nan 8.310 nan 0.000 0.470 316 Q N 0.763 120.568 119.800 0.009 0.000 2.033 316 Q HA 0.075 4.415 4.340 0.001 0.000 0.196 316 Q C -0.525 175.489 176.000 0.024 0.000 0.970 316 Q CA 1.033 56.847 55.803 0.018 0.000 0.828 316 Q CB -1.094 27.658 28.738 0.023 0.000 0.895 316 Q HN 0.818 nan 8.270 nan 0.000 0.440 317 D N 2.673 123.089 120.400 0.026 0.000 3.968 317 D HA -0.125 4.515 4.640 0.001 0.000 0.171 317 D C -0.737 175.576 176.300 0.022 0.000 1.016 317 D CA 0.963 54.983 54.000 0.033 0.000 0.663 317 D CB 0.155 40.953 40.800 -0.004 0.000 1.137 317 D HN -0.005 nan 8.370 nan 0.000 0.571 318 D N 1.827 122.274 120.400 0.078 0.000 2.280 318 D HA 0.271 4.912 4.640 0.001 0.000 0.243 318 D C -0.299 175.926 176.300 -0.126 0.000 1.129 318 D CA -0.240 53.765 54.000 0.009 0.000 0.848 318 D CB 0.699 41.626 40.800 0.210 0.000 1.107 318 D HN 0.224 nan 8.370 nan 0.000 0.471 319 C N 2.746 121.790 119.300 -0.426 0.000 2.493 319 C HA 0.659 5.120 4.460 0.001 0.000 0.326 319 C C -0.579 173.982 174.990 -0.715 0.000 1.200 319 C CA -0.821 57.956 59.018 -0.402 0.000 1.739 319 C CB 0.085 27.703 27.740 -0.204 0.000 2.300 319 C HN 0.535 nan 8.230 nan 0.000 0.500 320 Y N 0.061 120.399 120.300 0.063 0.000 2.609 320 Y HA 0.663 5.213 4.550 0.001 0.000 0.342 320 Y C -0.116 175.871 175.900 0.144 0.000 1.058 320 Y CA -1.029 57.143 58.100 0.120 0.000 1.055 320 Y CB 1.251 39.815 38.460 0.173 0.000 1.292 320 Y HN 0.451 nan 8.280 nan 0.000 0.476 321 K N 0.957 121.535 120.400 0.298 0.000 2.345 321 K HA 0.452 4.772 4.320 0.001 0.000 0.255 321 K C -1.630 175.069 176.600 0.164 0.000 0.934 321 K CA -0.628 55.775 56.287 0.193 0.000 0.801 321 K CB 0.831 33.393 32.500 0.103 0.000 1.137 321 K HN 0.517 nan 8.250 nan 0.000 0.424 322 F N 3.699 123.514 119.950 -0.224 0.000 2.502 322 F HA 0.302 4.829 4.527 0.001 0.000 0.371 322 F C 0.406 176.165 175.800 -0.069 0.000 1.083 322 F CA -0.155 57.657 58.000 -0.313 0.000 1.174 322 F CB 0.565 39.018 39.000 -0.913 0.000 1.096 322 F HN 0.648 nan 8.300 nan 0.000 0.545 323 A N 7.975 130.590 122.820 -0.342 0.000 2.640 323 A HA 0.379 4.699 4.320 0.001 0.000 0.282 323 A C 0.095 177.442 177.584 -0.395 0.000 1.357 323 A CA -0.260 51.623 52.037 -0.257 0.000 0.946 323 A CB -1.059 17.895 19.000 -0.077 0.000 1.065 323 A HN 0.646 nan 8.150 nan 0.000 0.541 324 I N 1.526 121.599 120.570 -0.828 0.000 2.389 324 I HA 0.340 4.510 4.170 0.001 0.000 0.288 324 I C -0.017 176.057 176.117 -0.073 0.000 0.999 324 I CA -0.274 60.742 61.300 -0.473 0.000 1.129 324 I CB 2.007 39.656 38.000 -0.585 0.000 1.288 324 I HN 0.333 nan 8.210 nan 0.000 0.444 325 S N 4.395 120.013 115.700 -0.136 0.000 2.667 325 S HA 0.487 4.957 4.470 0.001 0.000 0.292 325 S C -0.817 173.349 174.600 -0.724 0.000 1.126 325 S CA -0.933 57.006 58.200 -0.434 0.000 0.881 325 S CB 1.984 65.033 63.200 -0.250 0.000 1.132 325 S HN 0.616 nan 8.310 nan 0.000 0.492 326 Q N 0.429 119.588 119.800 -1.068 0.000 2.327 326 Q HA 0.537 4.877 4.340 0.001 0.000 0.254 326 Q C -0.772 175.061 176.000 -0.279 0.000 0.952 326 Q CA -0.167 55.224 55.803 -0.687 0.000 0.884 326 Q CB 0.988 29.385 28.738 -0.569 0.000 1.224 326 Q HN 0.755 nan 8.270 nan 0.000 0.422 327 S N 0.917 116.528 115.700 -0.148 0.000 2.547 327 S HA 0.343 4.813 4.470 0.001 0.000 0.281 327 S C -0.192 174.361 174.600 -0.079 0.000 1.118 327 S CA -0.298 57.840 58.200 -0.104 0.000 0.947 327 S CB 1.474 64.616 63.200 -0.098 0.000 1.053 327 S HN 0.692 nan 8.310 nan 0.000 0.482 328 S N 1.570 117.218 115.700 -0.085 0.000 2.554 328 S HA 0.134 4.604 4.470 0.001 0.000 0.226 328 S C 0.798 175.300 174.600 -0.164 0.000 0.980 328 S CA 0.398 58.543 58.200 -0.092 0.000 0.939 328 S CB -0.219 62.951 63.200 -0.050 0.000 0.832 328 S HN 0.906 nan 8.310 nan 0.000 0.486 329 T N -1.873 112.578 114.554 -0.171 0.000 3.296 329 T HA 0.621 4.972 4.350 0.001 0.000 0.285 329 T C 0.902 175.453 174.700 -0.249 0.000 1.014 329 T CA 0.082 62.058 62.100 -0.207 0.000 0.920 329 T CB -0.062 68.712 68.868 -0.157 0.000 1.143 329 T HN 1.223 nan 8.240 nan 0.000 0.522 330 G N 1.183 109.826 108.800 -0.262 0.000 2.660 330 G HA2 -0.064 3.896 3.960 0.001 0.000 0.247 330 G HA3 -0.064 3.896 3.960 0.001 0.000 0.247 330 G C -0.459 174.369 174.900 -0.120 0.000 1.328 330 G CA -0.597 44.377 45.100 -0.212 0.000 0.884 330 G HN 0.539 nan 8.290 nan 0.000 0.531 331 T N 0.065 114.576 114.554 -0.071 0.000 2.889 331 T HA 0.539 4.890 4.350 0.001 0.000 0.291 331 T C 0.196 174.861 174.700 -0.057 0.000 0.995 331 T CA -0.007 62.071 62.100 -0.037 0.000 1.092 331 T CB 1.538 70.409 68.868 0.006 0.000 0.954 331 T HN 1.105 nan 8.240 nan 0.000 0.506 332 V N 4.568 124.457 119.914 -0.042 0.000 2.443 332 V HA 0.342 4.462 4.120 0.001 0.000 0.293 332 V C -0.178 175.920 176.094 0.007 0.000 1.021 332 V CA -0.714 61.569 62.300 -0.029 0.000 0.848 332 V CB 1.462 33.262 31.823 -0.038 0.000 0.998 332 V HN 0.895 nan 8.190 nan 0.000 0.424 333 M N 4.631 124.254 119.600 0.038 0.000 2.664 333 M HA 0.408 4.888 4.480 0.001 0.000 0.332 333 M C 0.977 177.331 176.300 0.090 0.000 1.354 333 M CA 0.145 55.483 55.300 0.065 0.000 1.399 333 M CB 0.632 33.283 32.600 0.085 0.000 1.224 333 M HN 0.813 nan 8.290 nan 0.000 0.479 334 G N 0.826 109.669 108.800 0.071 0.000 2.504 334 G HA2 0.450 4.410 3.960 0.001 0.000 0.257 334 G HA3 0.450 4.410 3.960 0.001 0.000 0.257 334 G C 0.934 175.896 174.900 0.104 0.000 1.451 334 G CA 0.058 45.205 45.100 0.079 0.000 1.059 334 G HN 0.692 nan 8.290 nan 0.000 0.550 335 A N -1.514 121.372 122.820 0.110 0.000 2.024 335 A HA 0.020 4.340 4.320 0.001 0.000 0.220 335 A C 2.506 180.166 177.584 0.126 0.000 1.164 335 A CA 1.806 53.930 52.037 0.145 0.000 0.643 335 A CB -0.634 18.500 19.000 0.222 0.000 0.806 335 A HN 0.435 nan 8.150 nan 0.000 0.451 336 V N 0.247 120.222 119.914 0.102 0.000 2.332 336 V HA -0.261 3.860 4.120 0.001 0.000 0.248 336 V C 2.399 178.569 176.094 0.127 0.000 1.055 336 V CA 1.978 64.338 62.300 0.099 0.000 1.038 336 V CB -0.468 31.400 31.823 0.074 0.000 0.651 336 V HN 0.541 nan 8.190 nan 0.000 0.450 337 I N -0.982 119.681 120.570 0.155 0.000 2.296 337 I HA -0.136 4.034 4.170 0.001 0.000 0.242 337 I C 2.407 178.722 176.117 0.329 0.000 1.087 337 I CA 1.616 63.068 61.300 0.253 0.000 1.393 337 I CB -1.024 37.105 38.000 0.215 0.000 1.093 337 I HN 0.283 nan 8.210 nan 0.000 0.421 338 M N 0.253 119.992 119.600 0.232 0.000 2.149 338 M HA -0.214 4.267 4.480 0.001 0.000 0.261 338 M C 1.692 178.046 176.300 0.092 0.000 1.064 338 M CA 1.607 57.020 55.300 0.188 0.000 1.102 338 M CB -0.649 32.008 32.600 0.095 0.000 1.369 338 M HN 0.216 nan 8.290 nan 0.000 0.408 339 E N -0.096 120.130 120.200 0.043 0.000 2.510 339 E HA -0.083 4.267 4.350 0.001 0.000 0.202 339 E C 1.693 178.248 176.600 -0.075 0.000 1.072 339 E CA 0.488 56.879 56.400 -0.015 0.000 0.883 339 E CB -0.182 29.539 29.700 0.037 0.000 0.818 339 E HN 0.625 nan 8.360 nan 0.000 0.548 340 G N -0.191 108.481 108.800 -0.213 0.000 2.944 340 G HA2 0.168 4.128 3.960 0.001 0.000 0.220 340 G HA3 0.168 4.128 3.960 0.001 0.000 0.220 340 G C 0.111 174.345 174.900 -1.109 0.000 1.100 340 G CA -0.207 44.471 45.100 -0.704 0.000 0.780 340 G HN -0.005 nan 8.290 nan 0.000 0.539 341 F N -1.735 118.247 119.950 0.055 0.000 2.629 341 F HA 0.530 5.058 4.527 0.001 0.000 0.316 341 F C -0.997 174.849 175.800 0.075 0.000 1.081 341 F CA -1.885 56.163 58.000 0.080 0.000 0.954 341 F CB 1.313 40.401 39.000 0.147 0.000 1.337 341 F HN -0.091 nan 8.300 nan 0.000 0.474 342 Y N 1.919 122.280 120.300 0.102 0.000 2.350 342 Y HA 0.658 5.209 4.550 0.001 0.000 0.340 342 Y C -1.038 174.739 175.900 -0.205 0.000 1.006 342 Y CA -1.457 56.610 58.100 -0.055 0.000 1.166 342 Y CB 0.827 39.250 38.460 -0.063 0.000 1.168 342 Y HN 0.312 nan 8.280 nan 0.000 0.502 343 V N 7.495 127.063 119.914 -0.577 0.000 2.384 343 V HA 0.364 4.485 4.120 0.001 0.000 0.287 343 V C -0.605 174.907 176.094 -0.970 0.000 1.020 343 V CA -1.034 60.753 62.300 -0.856 0.000 0.850 343 V CB 1.258 32.636 31.823 -0.741 0.000 0.987 343 V HN 0.570 nan 8.190 nan 0.000 0.436 344 V N 5.559 124.850 119.914 -1.038 0.000 2.370 344 V HA 0.412 4.533 4.120 0.001 0.000 0.279 344 V C -0.389 175.216 176.094 -0.815 0.000 1.029 344 V CA -0.254 61.566 62.300 -0.800 0.000 0.870 344 V CB 1.169 32.641 31.823 -0.585 0.000 0.984 344 V HN 0.719 nan 8.190 nan 0.000 0.451 345 F N 2.942 122.416 119.950 -0.793 0.000 2.384 345 F HA 0.278 4.805 4.527 0.001 0.000 0.359 345 F C 0.872 176.440 175.800 -0.387 0.000 1.143 345 F CA -0.400 57.147 58.000 -0.755 0.000 1.216 345 F CB 0.503 38.577 39.000 -1.542 0.000 1.512 345 F HN 0.428 nan 8.300 nan 0.000 0.573 346 D N 3.089 123.458 120.400 -0.052 0.000 2.551 346 D HA 0.080 4.720 4.640 0.001 0.000 0.223 346 D C 1.411 177.805 176.300 0.157 0.000 1.144 346 D CA 0.117 54.153 54.000 0.060 0.000 1.025 346 D CB 0.238 41.077 40.800 0.065 0.000 1.085 346 D HN 0.463 nan 8.370 nan 0.000 0.506 347 R N 1.282 121.928 120.500 0.243 0.000 2.120 347 R HA -0.108 4.233 4.340 0.001 0.000 0.234 347 R C 2.118 178.574 176.300 0.259 0.000 1.123 347 R CA 1.345 57.662 56.100 0.362 0.000 0.975 347 R CB 0.015 30.582 30.300 0.445 0.000 0.866 347 R HN 0.305 nan 8.270 nan 0.000 0.446 348 A N 1.347 124.283 122.820 0.193 0.000 1.902 348 A HA -0.142 4.179 4.320 0.001 0.000 0.217 348 A C 1.756 179.390 177.584 0.083 0.000 1.181 348 A CA 1.214 53.330 52.037 0.132 0.000 0.623 348 A CB -0.203 18.861 19.000 0.107 0.000 0.818 348 A HN 0.219 nan 8.150 nan 0.000 0.443 349 R N -1.183 119.350 120.500 0.055 0.000 2.388 349 R HA 0.191 4.531 4.340 0.001 0.000 0.247 349 R C -0.103 176.221 176.300 0.040 0.000 0.931 349 R CA 0.229 56.334 56.100 0.008 0.000 1.082 349 R CB -0.056 30.194 30.300 -0.082 0.000 1.135 349 R HN 0.481 nan 8.270 nan 0.000 0.525 350 K N 2.016 122.476 120.400 0.100 0.000 3.653 350 K HA -0.229 4.091 4.320 0.001 0.000 0.275 350 K C -1.115 175.566 176.600 0.135 0.000 0.962 350 K CA 0.776 57.140 56.287 0.127 0.000 0.773 350 K CB -0.656 31.889 32.500 0.075 0.000 1.463 350 K HN 0.505 nan 8.250 nan 0.000 0.450 351 R N 0.133 120.729 120.500 0.160 0.000 2.690 351 R HA 0.520 4.860 4.340 0.001 0.000 0.269 351 R C -1.058 175.337 176.300 0.158 0.000 1.037 351 R CA -1.156 55.051 56.100 0.178 0.000 0.877 351 R CB 0.968 31.361 30.300 0.155 0.000 1.255 351 R HN 0.067 nan 8.270 nan 0.000 0.467 352 I N 1.034 121.676 120.570 0.120 0.000 2.433 352 I HA 0.509 4.679 4.170 0.001 0.000 0.292 352 I C 0.213 176.184 176.117 -0.242 0.000 1.001 352 I CA -0.989 60.186 61.300 -0.208 0.000 1.119 352 I CB 2.268 40.059 38.000 -0.348 0.000 1.289 352 I HN 0.850 nan 8.210 nan 0.000 0.438 353 G N 5.014 113.396 108.800 -0.696 0.000 2.388 353 G HA2 0.722 4.682 3.960 0.001 0.000 0.330 353 G HA3 0.722 4.682 3.960 0.001 0.000 0.330 353 G C -1.340 173.013 174.900 -0.912 0.000 1.142 353 G CA -0.239 44.223 45.100 -1.062 0.000 0.908 353 G HN 0.323 nan 8.290 nan 0.000 0.473 354 F N 0.520 120.158 119.950 -0.519 0.000 2.540 354 F HA 0.748 5.276 4.527 0.001 0.000 0.317 354 F C 0.378 176.065 175.800 -0.187 0.000 1.104 354 F CA -0.596 57.222 58.000 -0.303 0.000 0.913 354 F CB 2.797 41.663 39.000 -0.223 0.000 1.170 354 F HN 0.715 nan 8.300 nan 0.000 0.450 355 A N 1.527 124.431 122.820 0.140 0.000 2.574 355 A HA 0.678 4.998 4.320 0.001 0.000 0.297 355 A C -1.444 176.396 177.584 0.427 0.000 1.062 355 A CA -0.827 51.350 52.037 0.234 0.000 0.686 355 A CB 1.083 20.088 19.000 0.009 0.000 1.285 355 A HN 0.463 nan 8.150 nan 0.000 0.403 356 V N 2.206 122.362 119.914 0.403 0.000 2.475 356 V HA 0.132 4.253 4.120 0.001 0.000 0.292 356 V C 1.312 177.546 176.094 0.233 0.000 1.003 356 V CA 0.752 63.198 62.300 0.244 0.000 1.120 356 V CB 0.651 32.557 31.823 0.139 0.000 0.937 356 V HN 0.974 nan 8.190 nan 0.000 0.476 357 S N 4.669 120.451 115.700 0.136 0.000 2.549 357 S HA 0.261 4.731 4.470 0.001 0.000 0.286 357 S C 1.293 176.013 174.600 0.200 0.000 1.314 357 S CA -0.137 58.171 58.200 0.180 0.000 1.062 357 S CB 1.002 64.263 63.200 0.103 0.000 0.865 357 S HN 1.036 nan 8.310 nan 0.000 0.498 358 A N 3.321 126.204 122.820 0.106 0.000 2.235 358 A HA 0.102 4.422 4.320 0.001 0.000 0.208 358 A C 1.602 179.190 177.584 0.007 0.000 1.172 358 A CA 0.698 52.757 52.037 0.038 0.000 0.786 358 A CB -1.179 17.804 19.000 -0.028 0.000 0.804 358 A HN 1.308 nan 8.150 nan 0.000 0.479 359 C N -1.651 117.664 119.300 0.025 0.000 3.657 359 C HA 0.333 4.793 4.460 0.001 0.000 0.291 359 C C 0.737 175.710 174.990 -0.027 0.000 1.572 359 C CA -0.176 58.830 59.018 -0.021 0.000 1.818 359 C CB -1.625 26.103 27.740 -0.021 0.000 2.903 359 C HN 0.676 nan 8.230 nan 0.000 0.632 360 H N 1.007 120.054 119.070 -0.037 0.000 2.852 360 H HA 0.470 5.027 4.556 0.001 0.000 0.362 360 H C -0.608 174.723 175.328 0.005 0.000 1.122 360 H CA 0.281 56.288 56.048 -0.068 0.000 1.419 360 H CB 0.717 30.378 29.762 -0.168 0.000 1.401 360 H HN 0.187 nan 8.280 nan 0.000 0.609 361 V N 5.269 125.153 119.914 -0.051 0.000 2.583 361 V HA 0.199 4.319 4.120 0.001 0.000 0.287 361 V C 0.554 176.578 176.094 -0.117 0.000 1.051 361 V CA -0.002 62.200 62.300 -0.164 0.000 1.010 361 V CB 0.575 32.306 31.823 -0.154 0.000 0.988 361 V HN 1.055 nan 8.190 nan 0.000 0.478 362 H N 1.981 120.864 119.070 -0.312 0.000 2.932 362 H HA 0.562 5.119 4.556 0.001 0.000 0.307 362 H C -1.485 173.673 175.328 -0.283 0.000 1.391 362 H CA -0.971 54.922 56.048 -0.259 0.000 1.130 362 H CB 1.723 31.411 29.762 -0.123 0.000 1.836 362 H HN 0.657 nan 8.280 nan 0.000 0.522 363 D N -1.002 119.275 120.400 -0.205 0.000 2.616 363 D HA 0.107 4.747 4.640 0.001 0.000 0.260 363 D C 0.984 177.218 176.300 -0.110 0.000 1.158 363 D CA -0.732 53.131 54.000 -0.227 0.000 1.085 363 D CB 1.235 41.957 40.800 -0.129 0.000 1.222 363 D HN 0.719 nan 8.370 nan 0.000 0.626 364 E N -1.221 118.814 120.200 -0.275 0.000 2.347 364 E HA -0.096 4.254 4.350 0.001 0.000 0.196 364 E C 0.744 177.103 176.600 -0.401 0.000 1.008 364 E CA 0.689 56.851 56.400 -0.395 0.000 0.852 364 E CB -0.149 29.167 29.700 -0.640 0.000 0.783 364 E HN 0.552 nan 8.360 nan 0.000 0.505 365 F N -0.054 119.928 119.950 0.053 0.000 2.656 365 F HA 0.328 4.855 4.527 0.001 0.000 0.291 365 F C 1.051 176.886 175.800 0.058 0.000 1.122 365 F CA -0.077 57.955 58.000 0.053 0.000 1.427 365 F CB 0.557 39.588 39.000 0.052 0.000 1.125 365 F HN -0.280 nan 8.300 nan 0.000 0.583 366 R N -0.577 120.054 120.500 0.218 0.000 2.774 366 R HA 0.562 4.902 4.340 0.001 0.000 0.272 366 R C -0.840 175.531 176.300 0.118 0.000 1.000 366 R CA -0.596 55.594 56.100 0.150 0.000 0.906 366 R CB 2.267 32.655 30.300 0.147 0.000 1.227 366 R HN -0.001 nan 8.270 nan 0.000 0.468 367 T N -2.050 112.540 114.554 0.061 0.000 2.864 367 T HA 0.714 5.065 4.350 0.001 0.000 0.299 367 T C -0.252 174.428 174.700 -0.034 0.000 1.166 367 T CA -0.831 61.290 62.100 0.035 0.000 1.007 367 T CB 1.776 70.576 68.868 -0.113 0.000 1.219 367 T HN 0.653 nan 8.240 nan 0.000 0.506 368 A N 0.804 123.465 122.820 -0.265 0.000 2.366 368 A HA 0.813 5.133 4.320 0.001 0.000 0.250 368 A C 0.545 178.020 177.584 -0.182 0.000 1.099 368 A CA -0.067 51.722 52.037 -0.413 0.000 0.794 368 A CB -0.536 17.822 19.000 -1.071 0.000 1.056 368 A HN 1.985 nan 8.150 nan 0.000 0.499 369 A N -0.702 122.162 122.820 0.074 0.000 2.612 369 A HA 0.619 4.939 4.320 0.001 0.000 0.293 369 A C -1.388 176.331 177.584 0.225 0.000 1.075 369 A CA -0.351 51.767 52.037 0.135 0.000 0.680 369 A CB 1.264 20.297 19.000 0.055 0.000 1.279 369 A HN 1.495 nan 8.150 nan 0.000 0.411 370 V N 1.562 121.563 119.914 0.144 0.000 2.447 370 V HA 0.553 4.674 4.120 0.001 0.000 0.292 370 V C -0.614 175.434 176.094 -0.077 0.000 1.021 370 V CA -0.293 62.033 62.300 0.043 0.000 0.850 370 V CB 1.117 33.039 31.823 0.165 0.000 1.005 370 V HN 0.938 nan 8.190 nan 0.000 0.426 371 E N 2.342 122.402 120.200 -0.233 0.000 2.317 371 E HA 0.881 5.232 4.350 0.001 0.000 0.270 371 E C -0.016 176.169 176.600 -0.692 0.000 0.885 371 E CA -0.689 55.514 56.400 -0.329 0.000 0.760 371 E CB 2.903 32.566 29.700 -0.061 0.000 1.227 371 E HN 0.886 nan 8.360 nan 0.000 0.434 372 G N 1.381 109.565 108.800 -1.026 0.000 2.495 372 G HA2 0.485 4.445 3.960 0.001 0.000 0.294 372 G HA3 0.485 4.445 3.960 0.001 0.000 0.294 372 G C -2.977 171.500 174.900 -0.706 0.000 1.397 372 G CA -0.791 43.487 45.100 -1.369 0.000 0.790 372 G HN 0.374 nan 8.290 nan 0.000 0.486 373 P HA 0.789 nan 4.420 nan 0.000 0.285 373 P C -1.556 175.323 177.300 -0.702 0.000 1.285 373 P CA -0.637 62.209 63.100 -0.424 0.000 0.854 373 P CB 1.788 33.548 31.700 0.101 0.000 1.180 374 F N -1.308 118.678 119.950 0.060 0.000 2.563 374 F HA 0.375 4.903 4.527 0.001 0.000 0.316 374 F C -0.023 175.818 175.800 0.068 0.000 1.076 374 F CA -1.042 57.000 58.000 0.070 0.000 0.921 374 F CB 2.188 41.255 39.000 0.111 0.000 1.209 374 F HN -0.118 nan 8.300 nan 0.000 0.462 375 V N 1.773 121.821 119.914 0.223 0.000 2.275 375 V HA 0.393 4.513 4.120 0.001 0.000 0.272 375 V C -0.511 175.642 176.094 0.098 0.000 1.028 375 V CA -0.554 61.827 62.300 0.134 0.000 0.810 375 V CB 0.720 32.599 31.823 0.093 0.000 1.043 375 V HN 0.826 nan 8.190 nan 0.000 0.453 376 T N 3.306 117.910 114.554 0.083 0.000 2.812 376 T HA 0.744 5.095 4.350 0.001 0.000 0.282 376 T C -0.311 174.410 174.700 0.035 0.000 0.990 376 T CA -0.653 61.466 62.100 0.031 0.000 0.960 376 T CB 1.587 70.450 68.868 -0.008 0.000 0.948 376 T HN 0.206 nan 8.240 nan 0.000 0.438 377 L N 1.418 122.654 121.223 0.021 0.000 2.482 377 L HA 0.332 4.673 4.340 0.001 0.000 0.242 377 L C 0.231 177.111 176.870 0.017 0.000 1.210 377 L CA -0.710 54.143 54.840 0.022 0.000 0.819 377 L CB -0.010 42.058 42.059 0.015 0.000 1.203 377 L HN 0.710 nan 8.230 nan 0.000 0.495 378 D N 1.065 121.476 120.400 0.018 0.000 2.916 378 D HA -0.218 4.422 4.640 0.001 0.000 0.211 378 D C 0.607 176.918 176.300 0.018 0.000 1.260 378 D CA 0.929 54.938 54.000 0.015 0.000 0.711 378 D CB -0.305 40.498 40.800 0.005 0.000 0.915 378 D HN 0.411 nan 8.370 nan 0.000 0.391 379 M N -0.351 119.268 119.600 0.030 0.000 2.495 379 M HA 0.014 4.495 4.480 0.001 0.000 0.237 379 M C 1.732 178.058 176.300 0.043 0.000 1.131 379 M CA 0.200 55.523 55.300 0.038 0.000 1.032 379 M CB 0.393 33.023 32.600 0.050 0.000 1.513 379 M HN 0.090 nan 8.290 nan 0.000 0.488 380 E N 0.926 121.148 120.200 0.036 0.000 2.442 380 E HA -0.093 4.258 4.350 0.001 0.000 0.195 380 E C 0.325 176.943 176.600 0.031 0.000 1.030 380 E CA 0.478 56.901 56.400 0.037 0.000 0.869 380 E CB 0.415 30.133 29.700 0.030 0.000 0.857 380 E HN 0.405 nan 8.360 nan 0.000 0.505 381 D N -0.033 120.380 120.400 0.022 0.000 2.324 381 D HA -0.029 4.611 4.640 0.001 0.000 0.235 381 D C 0.970 177.284 176.300 0.023 0.000 1.095 381 D CA 0.147 54.154 54.000 0.013 0.000 0.871 381 D CB 0.093 40.893 40.800 -0.001 0.000 0.906 381 D HN 0.269 nan 8.370 nan 0.000 0.522 382 C N 0.267 119.593 119.300 0.044 0.000 2.527 382 C HA 0.244 4.705 4.460 0.001 0.000 0.280 382 C C 1.754 176.809 174.990 0.108 0.000 1.353 382 C CA -0.383 58.674 59.018 0.065 0.000 1.749 382 C CB -0.635 27.151 27.740 0.076 0.000 2.088 382 C HN 0.284 nan 8.230 nan 0.000 0.508 383 G N -0.543 108.319 108.800 0.104 0.000 2.559 383 G HA2 0.272 4.233 3.960 0.001 0.000 0.235 383 G HA3 0.272 4.233 3.960 0.001 0.000 0.235 383 G C -1.025 173.980 174.900 0.176 0.000 1.266 383 G CA 0.265 45.448 45.100 0.138 0.000 0.847 383 G HN 0.449 nan 8.290 nan 0.000 0.583 384 Y N 1.751 122.109 120.300 0.095 0.000 2.360 384 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 384 Y C 0.284 176.232 175.900 0.081 0.000 1.039 384 Y CA -0.889 57.276 58.100 0.108 0.000 1.109 384 Y CB 1.267 39.824 38.460 0.162 0.000 1.201 384 Y HN 0.572 nan 8.280 nan 0.000 0.458 385 N N 0.000 118.314 118.700 -0.643 0.000 1.763 385 N HA 0.000 4.740 4.740 0.001 0.000 0.220 385 N CA 0.000 52.800 53.050 -0.417 0.000 0.885 385 N CB 0.000 38.354 38.487 -0.222 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667