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 3nix_1_H DATA FIRST_RESID 5 DATA SEQUENCE KVDVLVIGAG PAGTVAASLV NKSGFKVKIV EKQKFPRFVI GESLLPRCXE DATA SEQUENCE HLDEAGFLDA VKAQGFQQKF GAKFVRGKEI ADFNFSDQFS NGWNWTWQVP DATA SEQUENCE RGNFDKTLAD EAARQGVDVE YEVGVTDIKF FGTDSVTTIE DINGNKREIE DATA SEQUENCE ARFIIDASGY GRVIPRXFGL DKPSGFESRR TLFTHIKDVK RPVXXXXXGN DATA SEQUENCE RITAVVHKPK VWIWVIPFSN GNTSVGFVGE PSYFDEYTGT PEERXRAXIA DATA SEQUENCE NEGHIAERFK SEEFLFEPRT IEGYAISASK LYGDGFVLTG NATEFLDPIF DATA SEQUENCE SSGATFAXES GSKGGKLAVQ FLKGEEVNWE KDFVEHXXQG IDTFRSFVTG DATA SEQUENCE WYDGTLHAVF FAKNPDPDHK RXICSVLAGY VWDKNNPFVK KHNTILKTLA DATA SEQUENCE KVIQXGEE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.621 176.600 0.034 0.000 0.988 5 K CA 0.000 56.300 56.287 0.022 0.000 0.838 5 K CB 0.000 32.514 32.500 0.023 0.000 1.064 6 V N 0.140 120.080 119.914 0.043 0.000 2.994 6 V HA 0.710 4.830 4.120 -0.000 0.000 0.318 6 V C 0.721 176.870 176.094 0.091 0.000 1.085 6 V CA -0.413 61.924 62.300 0.062 0.000 0.998 6 V CB 1.653 33.507 31.823 0.052 0.000 1.063 6 V HN 0.631 nan 8.190 nan 0.000 0.447 7 D N 0.291 120.762 120.400 0.117 0.000 2.084 7 D HA 0.074 4.714 4.640 -0.000 0.000 0.199 7 D C 0.323 176.712 176.300 0.149 0.000 0.981 7 D CA 1.874 55.959 54.000 0.143 0.000 0.841 7 D CB 0.430 41.345 40.800 0.192 0.000 0.997 7 D HN 0.347 nan 8.370 nan 0.000 0.454 8 V N 1.540 121.538 119.914 0.141 0.000 2.448 8 V HA 0.273 4.393 4.120 -0.000 0.000 0.295 8 V C -0.464 175.704 176.094 0.124 0.000 1.025 8 V CA -0.864 61.537 62.300 0.168 0.000 0.859 8 V CB 2.158 34.074 31.823 0.154 0.000 0.988 8 V HN 0.005 nan 8.190 nan 0.000 0.431 9 L N 6.728 128.019 121.223 0.113 0.000 2.265 9 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 9 L C -0.363 176.544 176.870 0.062 0.000 1.033 9 L CA 0.167 55.042 54.840 0.059 0.000 0.814 9 L CB 1.462 43.532 42.059 0.018 0.000 1.203 9 L HN 0.445 nan 8.230 nan 0.000 0.423 10 V N 7.308 127.251 119.914 0.047 0.000 2.348 10 V HA 0.300 4.420 4.120 -0.000 0.000 0.270 10 V C 0.437 176.538 176.094 0.013 0.000 1.037 10 V CA -0.279 62.048 62.300 0.046 0.000 0.872 10 V CB 0.885 32.736 31.823 0.047 0.000 1.002 10 V HN 0.579 nan 8.190 nan 0.000 0.464 11 I N 5.385 125.967 120.570 0.020 0.000 2.281 11 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 11 I C 0.846 176.976 176.117 0.021 0.000 1.085 11 I CA 0.172 61.476 61.300 0.006 0.000 1.257 11 I CB 0.426 38.429 38.000 0.006 0.000 1.430 11 I HN 0.826 nan 8.210 nan 0.000 0.489 12 G N 4.374 113.177 108.800 0.005 0.000 3.187 12 G HA2 0.144 4.104 3.960 -0.000 0.000 0.682 12 G HA3 0.144 4.104 3.960 -0.000 0.000 0.682 12 G C -0.387 174.535 174.900 0.036 0.000 1.266 12 G CA -0.404 44.716 45.100 0.034 0.000 0.902 12 G HN 0.802 nan 8.290 nan 0.000 0.589 13 A N 1.457 124.306 122.820 0.050 0.000 3.012 13 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 13 A C 1.341 179.111 177.584 0.311 0.000 1.338 13 A CA 1.093 53.185 52.037 0.092 0.000 0.981 13 A CB -0.285 18.633 19.000 -0.135 0.000 1.091 13 A HN 2.035 nan 8.150 nan 0.000 0.602 14 G N -0.255 108.675 108.800 0.217 0.000 2.532 14 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 14 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 14 G C -1.456 173.529 174.900 0.142 0.000 1.349 14 G CA -1.161 44.048 45.100 0.183 0.000 1.038 14 G HN 0.098 nan 8.290 nan 0.000 0.518 15 P HA -0.078 nan 4.420 nan 0.000 0.216 15 P C 1.894 179.280 177.300 0.142 0.000 1.150 15 P CA 2.165 65.359 63.100 0.156 0.000 0.837 15 P CB 0.140 31.942 31.700 0.170 0.000 0.786 16 A N -0.396 122.493 122.820 0.114 0.000 1.898 16 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 16 A C 2.473 180.128 177.584 0.118 0.000 1.183 16 A CA 1.753 53.855 52.037 0.108 0.000 0.622 16 A CB -1.761 17.301 19.000 0.103 0.000 0.824 16 A HN 0.253 nan 8.150 nan 0.000 0.444 17 G N -0.042 108.826 108.800 0.113 0.000 2.433 17 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 17 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 17 G C 1.746 176.719 174.900 0.121 0.000 1.186 17 G CA 2.141 47.304 45.100 0.105 0.000 0.779 17 G HN 0.592 nan 8.290 nan 0.000 0.543 18 T N -0.230 114.408 114.554 0.140 0.000 2.720 18 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 18 T C 2.270 177.175 174.700 0.343 0.000 1.037 18 T CA 1.382 63.590 62.100 0.181 0.000 1.144 18 T CB -0.551 68.370 68.868 0.088 0.000 0.864 18 T HN 0.009 nan 8.240 nan 0.000 0.444 19 V N 1.787 121.884 119.914 0.304 0.000 2.453 19 V HA 0.008 4.128 4.120 -0.000 0.000 0.247 19 V C 3.140 179.292 176.094 0.097 0.000 1.048 19 V CA 1.325 63.746 62.300 0.201 0.000 1.049 19 V CB -1.251 30.647 31.823 0.125 0.000 0.672 19 V HN 0.662 nan 8.190 nan 0.000 0.457 20 A N 0.205 123.090 122.820 0.108 0.000 1.865 20 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 20 A C 2.440 180.081 177.584 0.096 0.000 1.191 20 A CA 2.352 54.445 52.037 0.094 0.000 0.623 20 A CB -0.965 18.102 19.000 0.112 0.000 0.826 20 A HN 0.572 nan 8.150 nan 0.000 0.444 21 A N -0.960 121.929 122.820 0.116 0.000 1.902 21 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 21 A C 2.504 180.156 177.584 0.113 0.000 1.181 21 A CA 2.308 54.411 52.037 0.109 0.000 0.623 21 A CB -1.041 18.019 19.000 0.100 0.000 0.818 21 A HN 0.622 nan 8.150 nan 0.000 0.443 22 S N -0.731 115.053 115.700 0.140 0.000 2.368 22 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 22 S C 1.921 176.536 174.600 0.024 0.000 1.030 22 S CA 1.527 59.784 58.200 0.095 0.000 0.999 22 S CB -0.420 62.787 63.200 0.012 0.000 0.844 22 S HN 0.484 nan 8.310 nan 0.000 0.459 23 L N 0.648 121.879 121.223 0.013 0.000 2.109 23 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 23 L C 2.441 179.340 176.870 0.048 0.000 1.086 23 L CA 0.702 55.546 54.840 0.007 0.000 0.760 23 L CB -0.318 41.739 42.059 -0.003 0.000 0.910 23 L HN 0.213 nan 8.230 nan 0.000 0.437 24 V N 0.088 120.045 119.914 0.071 0.000 2.358 24 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 24 V C 2.252 178.437 176.094 0.152 0.000 1.047 24 V CA 2.081 64.449 62.300 0.113 0.000 1.035 24 V CB -0.717 31.166 31.823 0.101 0.000 0.658 24 V HN 0.591 nan 8.190 nan 0.000 0.452 25 N N 0.746 119.513 118.700 0.111 0.000 2.244 25 N HA -0.221 4.519 4.740 -0.000 0.000 0.183 25 N C 1.938 177.488 175.510 0.067 0.000 1.016 25 N CA 1.305 54.413 53.050 0.096 0.000 0.866 25 N CB -0.073 38.463 38.487 0.082 0.000 0.980 25 N HN 0.521 nan 8.380 nan 0.000 0.430 26 K N 0.150 120.583 120.400 0.055 0.000 2.515 26 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 26 K C 0.489 177.103 176.600 0.024 0.000 1.038 26 K CA 0.739 57.043 56.287 0.028 0.000 0.967 26 K CB 0.163 32.670 32.500 0.011 0.000 0.780 26 K HN -0.002 nan 8.250 nan 0.000 0.483 27 S N -0.909 114.822 115.700 0.052 0.000 2.650 27 S HA 0.239 4.709 4.470 -0.000 0.000 0.240 27 S C 0.646 175.183 174.600 -0.104 0.000 1.007 27 S CA 0.098 58.319 58.200 0.036 0.000 0.984 27 S CB 1.301 64.593 63.200 0.154 0.000 0.910 27 S HN 0.635 nan 8.310 nan 0.000 0.509 28 G N 1.332 110.062 108.800 -0.116 0.000 2.279 28 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.223 28 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.223 28 G C 0.049 174.785 174.900 -0.273 0.000 1.015 28 G CA -0.552 44.396 45.100 -0.252 0.000 0.621 28 G HN 0.443 nan 8.290 nan 0.000 0.506 29 F N 1.798 121.754 119.950 0.011 0.000 2.444 29 F HA 0.546 5.073 4.527 -0.000 0.000 0.331 29 F C 1.179 176.995 175.800 0.027 0.000 1.167 29 F CA -0.019 57.994 58.000 0.021 0.000 1.262 29 F CB 0.683 39.700 39.000 0.028 0.000 1.196 29 F HN -0.229 nan 8.300 nan 0.000 0.583 30 K N 1.809 122.356 120.400 0.244 0.000 2.240 30 K HA 0.524 4.844 4.320 -0.000 0.000 0.271 30 K C -1.188 175.492 176.600 0.133 0.000 1.018 30 K CA -0.555 55.817 56.287 0.142 0.000 0.874 30 K CB 2.038 34.595 32.500 0.095 0.000 1.098 30 K HN 0.458 nan 8.250 nan 0.000 0.458 31 V N 3.125 123.100 119.914 0.102 0.000 2.735 31 V HA 0.471 4.591 4.120 -0.000 0.000 0.310 31 V C -1.129 174.993 176.094 0.047 0.000 1.061 31 V CA -0.761 61.589 62.300 0.084 0.000 0.913 31 V CB 1.901 33.782 31.823 0.096 0.000 1.005 31 V HN 0.760 nan 8.190 nan 0.000 0.428 32 K N 5.708 126.125 120.400 0.028 0.000 2.259 32 K HA 0.646 4.966 4.320 -0.000 0.000 0.249 32 K C -1.425 175.159 176.600 -0.027 0.000 0.942 32 K CA -0.847 55.433 56.287 -0.011 0.000 0.816 32 K CB 1.944 34.433 32.500 -0.018 0.000 1.155 32 K HN 0.760 nan 8.250 nan 0.000 0.428 33 I N 4.453 124.977 120.570 -0.078 0.000 2.339 33 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 33 I C -0.212 175.806 176.117 -0.165 0.000 0.994 33 I CA -1.216 60.019 61.300 -0.108 0.000 1.191 33 I CB 1.771 39.683 38.000 -0.147 0.000 1.343 33 I HN 0.359 nan 8.210 nan 0.000 0.458 34 V N 2.941 122.783 119.914 -0.121 0.000 2.348 34 V HA 0.490 4.610 4.120 -0.000 0.000 0.270 34 V C -0.288 175.724 176.094 -0.137 0.000 1.037 34 V CA -0.462 61.760 62.300 -0.131 0.000 0.872 34 V CB 1.114 32.889 31.823 -0.079 0.000 1.002 34 V HN 0.771 nan 8.190 nan 0.000 0.464 35 E N 4.047 124.123 120.200 -0.206 0.000 2.166 35 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 35 E C 0.648 177.212 176.600 -0.061 0.000 0.941 35 E CA -0.566 55.735 56.400 -0.165 0.000 0.784 35 E CB 2.073 31.558 29.700 -0.358 0.000 1.115 35 E HN 0.704 nan 8.360 nan 0.000 0.399 36 K N 2.752 123.152 120.400 0.000 0.000 2.057 36 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 36 K C 0.190 176.825 176.600 0.059 0.000 1.050 36 K CA 1.172 57.476 56.287 0.028 0.000 0.935 36 K CB 0.216 32.741 32.500 0.041 0.000 0.715 36 K HN 0.630 nan 8.250 nan 0.000 0.439 37 Q N 0.352 120.214 119.800 0.103 0.000 2.180 37 Q HA 0.194 4.534 4.340 -0.000 0.000 0.241 37 Q C -1.031 175.058 176.000 0.148 0.000 0.970 37 Q CA -0.676 55.208 55.803 0.136 0.000 0.919 37 Q CB 1.624 30.482 28.738 0.199 0.000 1.222 37 Q HN -0.050 nan 8.270 nan 0.000 0.482 38 K N 0.881 121.352 120.400 0.118 0.000 2.205 38 K HA 0.253 4.573 4.320 -0.000 0.000 0.279 38 K C -1.187 175.502 176.600 0.150 0.000 1.027 38 K CA -0.315 55.997 56.287 0.041 0.000 0.932 38 K CB 0.529 33.034 32.500 0.008 0.000 1.032 38 K HN 0.293 nan 8.250 nan 0.000 0.466 39 F N 4.407 124.120 119.950 -0.396 0.000 2.399 39 F HA 0.376 4.903 4.527 -0.000 0.000 0.334 39 F C -1.506 174.150 175.800 -0.241 0.000 1.097 39 F CA -2.739 55.065 58.000 -0.325 0.000 1.076 39 F CB 0.708 39.423 39.000 -0.476 0.000 1.162 39 F HN 0.523 nan 8.300 nan 0.000 0.495 40 P HA 0.362 nan 4.420 nan 0.000 0.278 40 P C -0.918 176.318 177.300 -0.106 0.000 1.258 40 P CA -0.488 62.490 63.100 -0.203 0.000 0.811 40 P CB 1.454 33.048 31.700 -0.178 0.000 1.063 41 R N 0.737 121.123 120.500 -0.190 0.000 2.808 41 R HA 0.438 4.778 4.340 -0.000 0.000 0.272 41 R C -1.505 174.754 176.300 -0.069 0.000 0.995 41 R CA -0.972 55.102 56.100 -0.044 0.000 0.917 41 R CB 0.069 30.405 30.300 0.059 0.000 1.217 41 R HN 0.381 nan 8.270 nan 0.000 0.471 42 F N 1.396 121.258 119.950 -0.146 0.000 2.429 42 F HA 0.519 5.046 4.527 -0.000 0.000 0.348 42 F C -0.515 175.218 175.800 -0.111 0.000 1.109 42 F CA 0.235 58.136 58.000 -0.165 0.000 1.232 42 F CB 0.924 39.767 39.000 -0.262 0.000 1.157 42 F HN 0.310 nan 8.300 nan 0.000 0.564 43 V N 7.725 127.081 119.914 -0.930 0.000 3.077 43 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 43 V C -1.063 174.408 176.094 -1.039 0.000 1.276 43 V CA -0.825 61.062 62.300 -0.687 0.000 0.993 43 V CB 1.870 33.544 31.823 -0.247 0.000 1.076 43 V HN 0.818 nan 8.190 nan 0.000 0.434 44 I N 4.305 124.476 120.570 -0.665 0.000 3.156 44 I HA 0.833 5.003 4.170 -0.000 0.000 0.306 44 I C 0.734 176.632 176.117 -0.365 0.000 1.048 44 I CA 1.322 62.316 61.300 -0.510 0.000 1.207 44 I CB 1.605 39.362 38.000 -0.405 0.000 1.456 44 I HN 1.385 nan 8.210 nan 0.000 0.616 45 G N 3.885 112.460 108.800 -0.374 0.000 2.943 45 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.250 45 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.250 45 G C -0.126 174.591 174.900 -0.305 0.000 0.996 45 G CA 0.026 44.928 45.100 -0.330 0.000 1.248 45 G HN 0.696 nan 8.290 nan 0.000 0.589 46 E N -0.184 119.836 120.200 -0.301 0.000 2.514 46 E HA 0.222 4.572 4.350 -0.000 0.000 0.215 46 E C 1.029 177.530 176.600 -0.165 0.000 0.946 46 E CA 0.305 56.596 56.400 -0.183 0.000 1.038 46 E CB 0.979 30.741 29.700 0.103 0.000 1.069 46 E HN 0.339 nan 8.360 nan 0.000 0.503 47 S N 1.198 116.770 115.700 -0.213 0.000 2.422 47 S HA 0.319 4.789 4.470 -0.000 0.000 0.298 47 S C -0.535 173.961 174.600 -0.173 0.000 1.118 47 S CA -0.640 57.470 58.200 -0.150 0.000 1.083 47 S CB 0.174 63.292 63.200 -0.138 0.000 0.971 47 S HN -0.008 nan 8.310 nan 0.000 0.478 48 L N 4.452 125.578 121.223 -0.163 0.000 2.431 48 L HA 0.615 4.955 4.340 -0.000 0.000 0.260 48 L C -0.013 176.763 176.870 -0.157 0.000 1.098 48 L CA -0.268 54.456 54.840 -0.193 0.000 0.800 48 L CB 0.676 42.596 42.059 -0.230 0.000 1.210 48 L HN 0.588 nan 8.230 nan 0.000 0.465 49 L N 1.380 122.475 121.223 -0.212 0.000 2.342 49 L HA 0.388 4.728 4.340 -0.000 0.000 0.271 49 L C -1.619 175.046 176.870 -0.340 0.000 1.008 49 L CA -1.594 53.081 54.840 -0.274 0.000 0.818 49 L CB 1.657 43.557 42.059 -0.266 0.000 1.296 49 L HN 0.362 nan 8.230 nan 0.000 0.427 50 P HA -0.179 nan 4.420 nan 0.000 0.218 50 P C 1.363 178.491 177.300 -0.287 0.000 1.146 50 P CA 0.876 63.777 63.100 -0.330 0.000 0.813 50 P CB 0.122 31.687 31.700 -0.225 0.000 0.778 51 R N 0.607 120.890 120.500 -0.362 0.000 2.133 51 R HA -0.154 4.186 4.340 -0.000 0.000 0.247 51 R C 1.003 177.069 176.300 -0.390 0.000 1.151 51 R CA 1.348 57.144 56.100 -0.507 0.000 0.971 51 R CB -1.706 28.279 30.300 -0.525 0.000 0.866 51 R HN 0.379 nan 8.270 nan 0.000 0.447 55 H N 0.422 119.416 119.070 -0.126 0.000 2.465 55 H HA 0.100 4.656 4.556 -0.000 0.000 0.289 55 H C 2.013 177.284 175.328 -0.095 0.000 1.022 55 H CA 0.629 56.621 56.048 -0.094 0.000 1.340 55 H CB 0.420 30.142 29.762 -0.066 0.000 1.437 55 H HN 0.023 nan 8.280 nan 0.000 0.539 56 L N 1.509 122.750 121.223 0.030 0.000 2.201 56 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 56 L C 2.024 178.900 176.870 0.010 0.000 1.105 56 L CA 1.510 56.394 54.840 0.074 0.000 0.775 56 L CB -0.551 41.584 42.059 0.126 0.000 0.913 56 L HN 0.203 nan 8.230 nan 0.000 0.440 57 D N -0.979 119.399 120.400 -0.037 0.000 2.183 57 D HA -0.188 4.452 4.640 -0.000 0.000 0.205 57 D C 2.091 178.388 176.300 -0.006 0.000 0.962 57 D CA 0.910 54.925 54.000 0.026 0.000 0.849 57 D CB 0.181 41.040 40.800 0.100 0.000 0.978 57 D HN 0.404 nan 8.370 nan 0.000 0.488 58 E N -0.749 119.425 120.200 -0.044 0.000 2.285 58 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 58 E C 1.182 177.697 176.600 -0.141 0.000 0.997 58 E CA 0.544 56.911 56.400 -0.055 0.000 0.845 58 E CB 0.005 29.689 29.700 -0.026 0.000 0.782 58 E HN 0.252 nan 8.360 nan 0.000 0.491 59 A N 0.151 122.796 122.820 -0.292 0.000 2.337 59 A HA 0.328 4.648 4.320 -0.000 0.000 0.227 59 A C 1.347 178.516 177.584 -0.692 0.000 1.259 59 A CA 0.544 52.212 52.037 -0.614 0.000 0.870 59 A CB -0.315 18.068 19.000 -1.028 0.000 0.927 59 A HN 0.329 nan 8.150 nan 0.000 0.497 60 G N -1.304 107.341 108.800 -0.259 0.000 2.249 60 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 60 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 60 G C 0.200 175.213 174.900 0.188 0.000 1.036 60 G CA 0.589 45.673 45.100 -0.026 0.000 0.824 60 G HN 0.387 nan 8.290 nan 0.000 0.504 61 F N -1.227 118.740 119.950 0.030 0.000 2.678 61 F HA 0.396 4.923 4.527 -0.000 0.000 0.305 61 F C 2.098 177.903 175.800 0.008 0.000 1.090 61 F CA -0.334 57.664 58.000 -0.003 0.000 1.272 61 F CB -0.100 38.881 39.000 -0.031 0.000 1.060 61 F HN 0.281 nan 8.300 nan 0.000 0.576 62 L N -0.550 120.812 121.223 0.231 0.000 2.375 62 L HA 0.035 4.375 4.340 -0.000 0.000 0.215 62 L C 1.919 178.931 176.870 0.236 0.000 1.108 62 L CA 1.153 56.136 54.840 0.238 0.000 0.830 62 L CB -0.254 41.943 42.059 0.230 0.000 0.959 62 L HN -0.153 nan 8.230 nan 0.000 0.457 63 D N -0.143 120.366 120.400 0.181 0.000 2.137 63 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 63 D C 2.116 178.462 176.300 0.077 0.000 0.970 63 D CA 1.308 55.397 54.000 0.148 0.000 0.837 63 D CB 0.247 41.121 40.800 0.124 0.000 0.981 63 D HN 0.436 nan 8.370 nan 0.000 0.475 64 A N 0.512 123.357 122.820 0.042 0.000 2.015 64 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 64 A C 2.450 179.967 177.584 -0.111 0.000 1.163 64 A CA 0.760 52.777 52.037 -0.034 0.000 0.646 64 A CB -0.390 18.580 19.000 -0.049 0.000 0.806 64 A HN 0.121 nan 8.150 nan 0.000 0.448 65 V N -0.014 119.832 119.914 -0.113 0.000 2.323 65 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 65 V C 2.395 178.251 176.094 -0.397 0.000 1.041 65 V CA 2.216 64.360 62.300 -0.260 0.000 1.025 65 V CB -0.620 31.041 31.823 -0.271 0.000 0.656 65 V HN 0.532 nan 8.190 nan 0.000 0.451 66 K N 0.644 120.958 120.400 -0.142 0.000 2.044 66 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 66 K C 2.174 178.739 176.600 -0.059 0.000 1.049 66 K CA 1.690 58.015 56.287 0.064 0.000 0.927 66 K CB -0.537 32.160 32.500 0.328 0.000 0.713 66 K HN 0.461 nan 8.250 nan 0.000 0.443 67 A N 1.148 123.926 122.820 -0.070 0.000 2.186 67 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 67 A C 1.844 179.310 177.584 -0.197 0.000 1.159 67 A CA 1.289 53.272 52.037 -0.089 0.000 0.680 67 A CB -0.259 18.705 19.000 -0.060 0.000 0.787 67 A HN 0.254 nan 8.150 nan 0.000 0.467 68 Q N -1.462 118.111 119.800 -0.378 0.000 2.269 68 Q HA 0.082 4.422 4.340 -0.000 0.000 0.201 68 Q C 1.286 176.915 176.000 -0.618 0.000 0.946 68 Q CA 0.872 56.294 55.803 -0.635 0.000 0.877 68 Q CB -0.279 27.730 28.738 -1.215 0.000 0.963 68 Q HN 1.001 nan 8.270 nan 0.000 0.472 69 G N 1.675 110.212 108.800 -0.437 0.000 2.272 69 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 69 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 69 G C -0.263 174.552 174.900 -0.142 0.000 1.067 69 G CA -0.053 44.938 45.100 -0.181 0.000 0.902 69 G HN 0.116 nan 8.290 nan 0.000 0.500 70 F N -0.593 119.334 119.950 -0.039 0.000 2.480 70 F HA 0.442 4.969 4.527 -0.000 0.000 0.319 70 F C 1.125 177.083 175.800 0.263 0.000 1.230 70 F CA -0.460 57.560 58.000 0.034 0.000 1.285 70 F CB 0.470 39.393 39.000 -0.129 0.000 1.208 70 F HN 0.268 nan 8.300 nan 0.000 0.579 71 Q N 1.502 121.604 119.800 0.504 0.000 2.289 71 Q HA 0.069 4.409 4.340 -0.000 0.000 0.273 71 Q C -0.842 175.413 176.000 0.424 0.000 1.029 71 Q CA 0.174 56.201 55.803 0.374 0.000 0.896 71 Q CB 0.367 29.283 28.738 0.297 0.000 1.182 71 Q HN 0.512 nan 8.270 nan 0.000 0.385 72 Q N 2.761 122.725 119.800 0.273 0.000 2.332 72 Q HA 0.140 4.480 4.340 -0.000 0.000 0.263 72 Q C -0.815 175.073 176.000 -0.187 0.000 0.979 72 Q CA 0.185 56.045 55.803 0.096 0.000 0.885 72 Q CB 0.893 29.553 28.738 -0.130 0.000 1.218 72 Q HN 0.427 nan 8.270 nan 0.000 0.405 73 K N 2.474 122.832 120.400 -0.070 0.000 2.358 73 K HA 0.261 4.581 4.320 -0.000 0.000 0.260 73 K C -0.941 175.800 176.600 0.235 0.000 0.956 73 K CA -0.375 55.910 56.287 -0.003 0.000 0.834 73 K CB 0.624 33.220 32.500 0.161 0.000 1.102 73 K HN 0.467 nan 8.250 nan 0.000 0.431 74 F N 1.816 121.886 119.950 0.200 0.000 2.682 74 F HA 0.386 4.913 4.527 -0.000 0.000 0.308 74 F C 0.811 176.448 175.800 -0.271 0.000 1.093 74 F CA -0.476 57.634 58.000 0.184 0.000 1.244 74 F CB 1.225 40.282 39.000 0.094 0.000 1.052 74 F HN 0.719 nan 8.300 nan 0.000 0.573 75 G N -0.365 108.187 108.800 -0.414 0.000 2.342 75 G HA2 0.587 4.547 3.960 -0.000 0.000 0.297 75 G HA3 0.587 4.547 3.960 -0.000 0.000 0.297 75 G C -2.064 172.548 174.900 -0.479 0.000 1.313 75 G CA -0.196 44.256 45.100 -1.080 0.000 0.830 75 G HN 0.222 nan 8.290 nan 0.000 0.506 76 A N 0.058 122.670 122.820 -0.345 0.000 2.343 76 A HA 0.814 5.134 4.320 -0.000 0.000 0.308 76 A C -0.425 177.015 177.584 -0.241 0.000 1.092 76 A CA -0.548 51.352 52.037 -0.230 0.000 0.751 76 A CB 1.734 20.652 19.000 -0.136 0.000 1.203 76 A HN 0.722 nan 8.150 nan 0.000 0.452 77 K N 2.633 122.828 120.400 -0.341 0.000 2.244 77 K HA 0.642 4.962 4.320 -0.000 0.000 0.260 77 K C -1.813 174.577 176.600 -0.350 0.000 0.951 77 K CA -0.371 55.802 56.287 -0.191 0.000 0.826 77 K CB 0.736 33.198 32.500 -0.063 0.000 1.108 77 K HN 0.540 nan 8.250 nan 0.000 0.433 78 F N 3.112 123.144 119.950 0.136 0.000 2.444 78 F HA 0.365 4.892 4.527 0.000 0.000 0.342 78 F C -0.099 175.925 175.800 0.372 0.000 1.121 78 F CA -0.969 57.203 58.000 0.287 0.000 0.997 78 F CB 1.858 41.068 39.000 0.349 0.000 1.130 78 F HN 0.025 nan 8.300 nan 0.000 0.454 79 V N 4.163 124.287 119.914 0.351 0.000 2.555 79 V HA 0.609 4.729 4.120 -0.000 0.000 0.302 79 V C -0.569 175.488 176.094 -0.062 0.000 1.038 79 V CA -0.804 61.520 62.300 0.040 0.000 0.887 79 V CB 2.058 33.669 31.823 -0.354 0.000 0.991 79 V HN 0.760 nan 8.190 nan 0.000 0.434 80 R N 3.309 123.618 120.500 -0.318 0.000 2.631 80 R HA 0.538 4.878 4.340 -0.000 0.000 0.289 80 R C 0.488 176.611 176.300 -0.296 0.000 1.303 80 R CA 0.567 56.422 56.100 -0.408 0.000 0.989 80 R CB 1.099 30.908 30.300 -0.820 0.000 1.208 80 R HN 1.082 nan 8.270 nan 0.000 0.461 81 G N 3.938 112.653 108.800 -0.142 0.000 2.565 81 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.295 81 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.295 81 G C 0.223 175.105 174.900 -0.031 0.000 1.165 81 G CA 0.352 45.410 45.100 -0.071 0.000 0.977 81 G HN 0.520 nan 8.290 nan 0.000 0.546 82 K N 2.144 122.525 120.400 -0.032 0.000 2.379 82 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 82 K C 0.980 177.574 176.600 -0.010 0.000 1.031 82 K CA 0.448 56.738 56.287 0.006 0.000 1.037 82 K CB 0.203 32.710 32.500 0.012 0.000 0.824 82 K HN 0.741 nan 8.250 nan 0.000 0.516 83 E N 1.348 121.496 120.200 -0.086 0.000 2.392 83 E HA 0.212 4.562 4.350 -0.000 0.000 0.264 83 E C -0.236 176.375 176.600 0.019 0.000 1.024 83 E CA 0.247 56.600 56.400 -0.079 0.000 0.903 83 E CB 0.772 30.293 29.700 -0.297 0.000 0.963 83 E HN 0.051 nan 8.360 nan 0.000 0.432 84 I N 1.373 122.064 120.570 0.202 0.000 2.571 84 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 84 I C -0.893 175.407 176.117 0.305 0.000 1.115 84 I CA -0.821 60.643 61.300 0.273 0.000 1.045 84 I CB 2.035 40.117 38.000 0.137 0.000 1.238 84 I HN 0.454 nan 8.210 nan 0.000 0.424 85 A N 3.995 127.022 122.820 0.345 0.000 2.293 85 A HA 0.539 4.859 4.320 -0.000 0.000 0.312 85 A C -0.960 176.645 177.584 0.035 0.000 1.309 85 A CA -0.438 51.627 52.037 0.048 0.000 0.839 85 A CB 0.686 19.597 19.000 -0.149 0.000 1.155 85 A HN 0.751 nan 8.150 nan 0.000 0.501 86 D N 1.712 122.026 120.400 -0.143 0.000 2.232 86 D HA 0.544 5.184 4.640 -0.000 0.000 0.242 86 D C -1.229 174.886 176.300 -0.309 0.000 1.093 86 D CA 0.056 53.990 54.000 -0.109 0.000 0.845 86 D CB 0.370 41.118 40.800 -0.087 0.000 1.124 86 D HN 0.269 nan 8.370 nan 0.000 0.467 87 F N 3.350 123.244 119.950 -0.094 0.000 2.347 87 F HA 0.292 4.819 4.527 -0.000 0.000 0.366 87 F C 0.496 176.142 175.800 -0.256 0.000 1.107 87 F CA -1.009 56.916 58.000 -0.125 0.000 1.058 87 F CB 1.032 39.998 39.000 -0.057 0.000 1.236 87 F HN 0.291 nan 8.300 nan 0.000 0.456 88 N N 3.535 122.193 118.700 -0.070 0.000 2.426 88 N HA 0.111 4.851 4.740 -0.000 0.000 0.257 88 N C 0.589 176.108 175.510 0.015 0.000 1.002 88 N CA -0.169 52.818 53.050 -0.107 0.000 0.942 88 N CB 0.467 38.924 38.487 -0.049 0.000 1.112 88 N HN 0.332 nan 8.380 nan 0.000 0.499 89 F N 1.240 121.285 119.950 0.160 0.000 2.494 89 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 89 F C 2.274 178.131 175.800 0.095 0.000 1.106 89 F CA 0.365 58.454 58.000 0.148 0.000 1.452 89 F CB -0.416 38.699 39.000 0.192 0.000 1.085 89 F HN 0.442 nan 8.300 nan 0.000 0.569 90 S N -1.460 114.360 115.700 0.199 0.000 2.522 90 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 90 S C 0.565 175.198 174.600 0.055 0.000 0.986 90 S CA 0.575 58.827 58.200 0.086 0.000 0.929 90 S CB -0.251 62.947 63.200 -0.003 0.000 0.769 90 S HN 0.234 nan 8.310 nan 0.000 0.529 91 D N 1.813 122.260 120.400 0.078 0.000 2.458 91 D HA 0.286 4.926 4.640 -0.000 0.000 0.258 91 D C -0.272 176.087 176.300 0.099 0.000 1.134 91 D CA -0.465 53.567 54.000 0.054 0.000 0.915 91 D CB 0.106 40.920 40.800 0.023 0.000 1.028 91 D HN 0.400 nan 8.370 nan 0.000 0.508 92 Q N 1.086 120.941 119.800 0.091 0.000 2.605 92 Q HA 0.353 4.693 4.340 -0.000 0.000 0.296 92 Q C -0.328 175.742 176.000 0.116 0.000 1.056 92 Q CA -0.971 54.909 55.803 0.129 0.000 0.778 92 Q CB 0.869 29.695 28.738 0.148 0.000 1.497 92 Q HN 0.201 nan 8.270 nan 0.000 0.443 93 F N 0.797 120.750 119.950 0.006 0.000 2.270 93 F HA 0.235 4.762 4.527 -0.000 0.000 0.295 93 F C 0.363 176.148 175.800 -0.026 0.000 1.087 93 F CA 0.467 58.468 58.000 0.002 0.000 1.365 93 F CB 0.683 39.697 39.000 0.024 0.000 1.056 93 F HN 0.487 nan 8.300 nan 0.000 0.506 94 S N 0.937 116.661 115.700 0.040 0.000 2.646 94 S HA 0.213 4.683 4.470 -0.000 0.000 0.276 94 S C -0.530 173.922 174.600 -0.247 0.000 1.222 94 S CA -0.861 57.275 58.200 -0.107 0.000 1.014 94 S CB 0.709 63.888 63.200 -0.036 0.000 0.991 94 S HN 0.140 nan 8.310 nan 0.000 0.533 95 N N 1.317 119.863 118.700 -0.257 0.000 2.454 95 N HA 0.521 5.261 4.740 -0.000 0.000 0.254 95 N C 0.336 175.547 175.510 -0.499 0.000 1.228 95 N CA 0.540 53.426 53.050 -0.274 0.000 0.900 95 N CB 0.734 39.113 38.487 -0.180 0.000 1.089 95 N HN 0.898 nan 8.380 nan 0.000 0.449 96 G N 0.161 108.711 108.800 -0.417 0.000 2.339 96 G HA2 0.095 4.055 3.960 -0.000 0.000 0.302 96 G HA3 0.095 4.055 3.960 -0.000 0.000 0.302 96 G C -1.562 173.272 174.900 -0.111 0.000 1.425 96 G CA -1.102 43.703 45.100 -0.492 0.000 0.899 96 G HN 0.359 nan 8.290 nan 0.000 0.619 97 W N 0.566 121.863 121.300 -0.004 0.000 2.160 97 W HA 0.358 5.018 4.660 -0.000 0.000 0.352 97 W C 1.666 178.203 176.519 0.029 0.000 1.288 97 W CA 1.028 58.376 57.345 0.004 0.000 1.279 97 W CB 0.501 29.913 29.460 -0.080 0.000 1.181 97 W HN 0.720 nan 8.180 nan 0.000 0.593 98 N N 1.179 120.091 118.700 0.354 0.000 2.241 98 N HA 0.138 4.878 4.740 -0.000 0.000 0.238 98 N C -0.901 174.964 175.510 0.591 0.000 1.244 98 N CA -0.579 52.696 53.050 0.375 0.000 0.880 98 N CB 0.423 39.062 38.487 0.252 0.000 1.179 98 N HN 0.477 nan 8.380 nan 0.000 0.513 99 W N 0.039 121.533 121.300 0.323 0.000 3.146 99 W HA 0.643 5.303 4.660 -0.000 0.000 0.319 99 W C -1.718 174.843 176.519 0.071 0.000 1.258 99 W CA -0.702 56.852 57.345 0.348 0.000 1.189 99 W CB 1.057 30.747 29.460 0.382 0.000 1.412 99 W HN -0.163 nan 8.180 nan 0.000 0.567 100 T N -0.590 113.918 114.554 -0.077 0.000 2.644 100 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 100 T C -2.063 172.446 174.700 -0.319 0.000 1.332 100 T CA -0.178 61.559 62.100 -0.605 0.000 1.077 100 T CB 0.394 69.038 68.868 -0.373 0.000 1.799 100 T HN 0.558 nan 8.240 nan 0.000 0.451 101 W N 1.291 122.603 121.300 0.021 0.000 3.029 101 W HA 0.548 5.208 4.660 0.000 0.000 0.339 101 W C -0.883 175.617 176.519 -0.032 0.000 1.198 101 W CA -0.600 56.790 57.345 0.074 0.000 1.148 101 W CB 1.715 31.238 29.460 0.105 0.000 1.451 101 W HN 0.546 nan 8.180 nan 0.000 0.564 102 Q N 2.364 122.336 119.800 0.287 0.000 2.340 102 Q HA 0.417 4.757 4.340 -0.000 0.000 0.259 102 Q C -0.244 175.803 176.000 0.078 0.000 0.964 102 Q CA -0.525 55.390 55.803 0.187 0.000 0.900 102 Q CB 2.045 30.939 28.738 0.260 0.000 1.228 102 Q HN 0.356 nan 8.270 nan 0.000 0.449 103 V N -0.023 119.744 119.914 -0.244 0.000 2.588 103 V HA 0.653 4.773 4.120 -0.000 0.000 0.304 103 V C -2.831 172.757 176.094 -0.843 0.000 1.042 103 V CA -2.857 58.956 62.300 -0.810 0.000 0.877 103 V CB 2.071 33.175 31.823 -1.199 0.000 0.996 103 V HN 0.414 nan 8.190 nan 0.000 0.425 104 P HA 0.410 nan 4.420 nan 0.000 0.276 104 P C 0.413 177.460 177.300 -0.422 0.000 1.243 104 P CA -0.301 62.344 63.100 -0.759 0.000 0.768 104 P CB 0.724 32.068 31.700 -0.594 0.000 0.856 105 R N 2.906 123.207 120.500 -0.332 0.000 2.148 105 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 105 R C 2.226 178.390 176.300 -0.228 0.000 1.088 105 R CA 1.315 57.263 56.100 -0.252 0.000 0.985 105 R CB -1.243 28.876 30.300 -0.302 0.000 0.880 105 R HN 0.611 nan 8.270 nan 0.000 0.451 106 G N 1.924 110.583 108.800 -0.236 0.000 2.480 106 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 106 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 106 G C 1.230 175.996 174.900 -0.224 0.000 1.200 106 G CA 0.745 45.696 45.100 -0.248 0.000 0.782 106 G HN 0.292 nan 8.290 nan 0.000 0.554 107 N N 0.093 118.733 118.700 -0.099 0.000 2.142 107 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 107 N C 1.775 177.306 175.510 0.036 0.000 1.023 107 N CA 0.831 53.882 53.050 0.002 0.000 0.852 107 N CB -0.579 38.001 38.487 0.155 0.000 0.998 107 N HN 0.370 nan 8.380 nan 0.000 0.424 108 F N 1.954 121.797 119.950 -0.179 0.000 2.102 108 F HA -0.148 4.379 4.527 0.000 0.000 0.298 108 F C 1.522 177.218 175.800 -0.173 0.000 1.105 108 F CA 1.443 59.318 58.000 -0.209 0.000 1.239 108 F CB -0.022 38.687 39.000 -0.484 0.000 0.991 108 F HN -0.080 nan 8.300 nan 0.000 0.474 109 D N 0.068 120.373 120.400 -0.158 0.000 2.194 109 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 109 D C 2.122 178.299 176.300 -0.204 0.000 0.964 109 D CA 0.909 54.782 54.000 -0.212 0.000 0.846 109 D CB -0.412 40.276 40.800 -0.187 0.000 0.962 109 D HN 0.314 nan 8.370 nan 0.000 0.490 110 K N 0.463 120.681 120.400 -0.304 0.000 2.097 110 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 110 K C 1.707 178.272 176.600 -0.059 0.000 1.049 110 K CA 1.207 57.465 56.287 -0.047 0.000 0.933 110 K CB 0.043 32.472 32.500 -0.119 0.000 0.717 110 K HN -0.028 nan 8.250 nan 0.000 0.442 111 T N 1.497 115.943 114.554 -0.180 0.000 2.788 111 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 111 T C 1.617 176.113 174.700 -0.340 0.000 1.044 111 T CA 1.040 63.005 62.100 -0.224 0.000 1.139 111 T CB -0.040 68.689 68.868 -0.232 0.000 0.867 111 T HN 0.069 nan 8.240 nan 0.000 0.454 112 L N 0.898 121.833 121.223 -0.480 0.000 2.109 112 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 112 L C 2.749 179.294 176.870 -0.541 0.000 1.086 112 L CA 1.236 55.651 54.840 -0.710 0.000 0.760 112 L CB -1.065 40.592 42.059 -0.670 0.000 0.910 112 L HN 0.200 nan 8.230 nan 0.000 0.437 113 A N -0.738 121.976 122.820 -0.177 0.000 1.930 113 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 113 A C 1.979 179.561 177.584 -0.003 0.000 1.175 113 A CA 1.698 53.736 52.037 0.002 0.000 0.627 113 A CB -0.514 18.674 19.000 0.313 0.000 0.815 113 A HN 0.365 nan 8.150 nan 0.000 0.443 114 D N -0.712 119.686 120.400 -0.003 0.000 2.178 114 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 114 D C 1.864 178.139 176.300 -0.041 0.000 0.974 114 D CA 1.483 55.487 54.000 0.007 0.000 0.841 114 D CB -0.177 40.628 40.800 0.009 0.000 0.953 114 D HN 0.582 nan 8.370 nan 0.000 0.478 115 E N 0.889 121.012 120.200 -0.128 0.000 2.152 115 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 115 E C 1.865 178.459 176.600 -0.009 0.000 0.983 115 E CA 1.035 57.383 56.400 -0.088 0.000 0.818 115 E CB -0.171 29.438 29.700 -0.152 0.000 0.758 115 E HN 0.127 nan 8.360 nan 0.000 0.467 116 A N 0.901 123.671 122.820 -0.084 0.000 1.902 116 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 116 A C 2.426 180.042 177.584 0.054 0.000 1.181 116 A CA 2.014 54.091 52.037 0.068 0.000 0.623 116 A CB -1.068 17.953 19.000 0.035 0.000 0.818 116 A HN 0.388 nan 8.150 nan 0.000 0.443 117 A N -0.132 122.697 122.820 0.016 0.000 1.835 117 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 117 A C 2.256 179.857 177.584 0.028 0.000 1.199 117 A CA 1.895 53.942 52.037 0.017 0.000 0.615 117 A CB -0.714 18.298 19.000 0.020 0.000 0.838 117 A HN 0.546 nan 8.150 nan 0.000 0.444 118 R N -0.222 120.295 120.500 0.029 0.000 2.153 118 R HA -0.269 4.071 4.340 -0.000 0.000 0.252 118 R C 2.141 178.469 176.300 0.046 0.000 1.158 118 R CA 2.227 58.346 56.100 0.033 0.000 0.975 118 R CB -0.414 29.904 30.300 0.029 0.000 0.871 118 R HN 0.733 nan 8.270 nan 0.000 0.450 119 Q N -1.564 118.276 119.800 0.067 0.000 2.291 119 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 119 Q C 1.128 177.162 176.000 0.058 0.000 0.970 119 Q CA 1.039 56.889 55.803 0.078 0.000 0.876 119 Q CB 0.366 29.180 28.738 0.127 0.000 0.935 119 Q HN 0.757 nan 8.270 nan 0.000 0.455 120 G N -0.316 108.512 108.800 0.048 0.000 2.227 120 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.168 120 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.168 120 G C 0.089 175.010 174.900 0.035 0.000 1.006 120 G CA -0.172 44.950 45.100 0.036 0.000 0.684 120 G HN 0.141 nan 8.290 nan 0.000 0.489 121 V N 3.167 123.107 119.914 0.043 0.000 2.740 121 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 121 V C 0.326 176.420 176.094 -0.001 0.000 1.054 121 V CA 0.286 62.604 62.300 0.030 0.000 1.106 121 V CB 1.392 33.239 31.823 0.040 0.000 0.957 121 V HN 0.519 nan 8.190 nan 0.000 0.486 122 D N 4.570 124.960 120.400 -0.017 0.000 2.329 122 D HA 0.270 4.910 4.640 -0.000 0.000 0.232 122 D C -0.633 175.603 176.300 -0.106 0.000 1.088 122 D CA -0.368 53.604 54.000 -0.046 0.000 0.835 122 D CB 1.722 42.503 40.800 -0.032 0.000 1.078 122 D HN 0.204 nan 8.370 nan 0.000 0.495 123 V N 2.894 122.705 119.914 -0.171 0.000 2.311 123 V HA 0.247 4.367 4.120 -0.000 0.000 0.275 123 V C 0.456 176.265 176.094 -0.475 0.000 1.022 123 V CA -0.800 61.281 62.300 -0.365 0.000 0.830 123 V CB 0.727 32.269 31.823 -0.469 0.000 1.012 123 V HN 0.581 nan 8.190 nan 0.000 0.452 124 E N 3.443 123.408 120.200 -0.392 0.000 2.200 124 E HA 0.448 4.798 4.350 -0.000 0.000 0.283 124 E C -1.276 175.079 176.600 -0.408 0.000 1.015 124 E CA -0.441 55.782 56.400 -0.295 0.000 0.819 124 E CB 0.937 30.548 29.700 -0.147 0.000 1.081 124 E HN 0.621 nan 8.360 nan 0.000 0.397 125 Y N 1.554 121.774 120.300 -0.134 0.000 2.565 125 Y HA 0.142 4.692 4.550 -0.000 0.000 0.325 125 Y C 0.755 176.596 175.900 -0.099 0.000 1.221 125 Y CA -0.534 57.465 58.100 -0.169 0.000 1.316 125 Y CB 0.780 39.126 38.460 -0.190 0.000 1.404 125 Y HN 0.625 nan 8.280 nan 0.000 0.527 126 E N -0.907 119.362 120.200 0.115 0.000 2.450 126 E HA -0.187 4.163 4.350 -0.000 0.000 0.244 126 E C -1.344 175.269 176.600 0.021 0.000 1.226 126 E CA 0.268 56.702 56.400 0.057 0.000 0.720 126 E CB -1.302 28.429 29.700 0.051 0.000 1.254 126 E HN 0.136 nan 8.360 nan 0.000 0.399 127 V N 0.390 120.304 119.914 -0.001 0.000 2.483 127 V HA 0.568 4.688 4.120 -0.000 0.000 0.297 127 V C 0.512 176.593 176.094 -0.021 0.000 1.027 127 V CA -0.077 62.212 62.300 -0.019 0.000 0.855 127 V CB 1.946 33.745 31.823 -0.038 0.000 0.995 127 V HN 0.234 nan 8.190 nan 0.000 0.424 128 G N 4.085 112.876 108.800 -0.015 0.000 2.422 128 G HA2 0.539 4.499 3.960 -0.000 0.000 0.317 128 G HA3 0.539 4.499 3.960 -0.000 0.000 0.317 128 G C -0.582 174.306 174.900 -0.021 0.000 1.210 128 G CA -0.481 44.612 45.100 -0.011 0.000 0.930 128 G HN 0.560 nan 8.290 nan 0.000 0.468 129 V N 1.985 121.885 119.914 -0.023 0.000 2.557 129 V HA 0.154 4.274 4.120 -0.000 0.000 0.301 129 V C 1.417 177.491 176.094 -0.033 0.000 1.026 129 V CA 1.066 63.347 62.300 -0.032 0.000 1.137 129 V CB 1.237 33.041 31.823 -0.031 0.000 0.917 129 V HN 0.860 nan 8.190 nan 0.000 0.484 130 T N 1.933 116.461 114.554 -0.044 0.000 2.975 130 T HA 0.213 4.563 4.350 -0.000 0.000 0.261 130 T C -0.176 174.484 174.700 -0.066 0.000 0.984 130 T CA 0.333 62.404 62.100 -0.048 0.000 0.911 130 T CB -0.057 68.786 68.868 -0.041 0.000 1.127 130 T HN 0.824 nan 8.240 nan 0.000 0.514 131 D N -0.173 120.183 120.400 -0.074 0.000 2.745 131 D HA 0.398 5.038 4.640 -0.000 0.000 0.221 131 D C -1.649 174.591 176.300 -0.099 0.000 1.237 131 D CA -0.455 53.488 54.000 -0.095 0.000 0.781 131 D CB 1.317 42.065 40.800 -0.087 0.000 1.575 131 D HN 0.223 nan 8.370 nan 0.000 0.482 132 I N 1.934 122.443 120.570 -0.102 0.000 2.499 132 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 132 I C -0.703 175.354 176.117 -0.100 0.000 1.048 132 I CA -0.956 60.255 61.300 -0.148 0.000 1.062 132 I CB 2.042 39.950 38.000 -0.153 0.000 1.238 132 I HN 0.059 nan 8.210 nan 0.000 0.426 133 K N 5.356 125.644 120.400 -0.187 0.000 2.450 133 K HA 0.574 4.894 4.320 -0.000 0.000 0.257 133 K C -1.143 175.373 176.600 -0.140 0.000 0.953 133 K CA -0.267 55.991 56.287 -0.049 0.000 0.844 133 K CB 1.081 33.577 32.500 -0.007 0.000 1.103 133 K HN 0.225 nan 8.250 nan 0.000 0.429 134 F N 2.859 122.893 119.950 0.140 0.000 2.375 134 F HA 0.436 4.963 4.527 0.000 0.000 0.333 134 F C 0.013 175.928 175.800 0.192 0.000 1.104 134 F CA -0.463 57.595 58.000 0.097 0.000 1.149 134 F CB 0.697 39.692 39.000 -0.010 0.000 1.190 134 F HN 0.336 nan 8.300 nan 0.000 0.533 135 F N 2.502 122.564 119.950 0.187 0.000 2.716 135 F HA 0.560 5.087 4.527 0.000 0.000 0.354 135 F C 0.354 176.228 175.800 0.123 0.000 1.168 135 F CA -0.375 57.699 58.000 0.122 0.000 1.045 135 F CB 0.510 39.555 39.000 0.075 0.000 1.311 135 F HN 0.711 nan 8.300 nan 0.000 0.477 136 G N 3.927 112.590 108.800 -0.229 0.000 2.611 136 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.301 136 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.301 136 G C 0.984 175.902 174.900 0.029 0.000 1.233 136 G CA 0.750 45.763 45.100 -0.145 0.000 0.993 136 G HN 1.264 nan 8.290 nan 0.000 0.553 137 T N -1.398 113.214 114.554 0.097 0.000 3.067 137 T HA 0.240 4.590 4.350 -0.000 0.000 0.257 137 T C 0.677 175.528 174.700 0.251 0.000 1.105 137 T CA 1.364 63.558 62.100 0.157 0.000 1.104 137 T CB -0.002 69.051 68.868 0.307 0.000 0.925 137 T HN 0.558 nan 8.240 nan 0.000 0.498 138 D N 2.585 123.139 120.400 0.258 0.000 2.339 138 D HA 0.425 5.065 4.640 -0.000 0.000 0.245 138 D C 0.004 176.434 176.300 0.217 0.000 1.115 138 D CA 0.174 54.321 54.000 0.245 0.000 0.917 138 D CB 1.602 42.546 40.800 0.239 0.000 1.192 138 D HN 0.535 nan 8.370 nan 0.000 0.428 139 S N -0.701 115.056 115.700 0.094 0.000 2.564 139 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 139 S C -1.001 173.543 174.600 -0.094 0.000 1.124 139 S CA -0.869 57.277 58.200 -0.091 0.000 0.869 139 S CB 1.680 64.657 63.200 -0.372 0.000 1.105 139 S HN 0.142 nan 8.310 nan 0.000 0.472 140 V N 2.265 122.096 119.914 -0.138 0.000 2.378 140 V HA 0.558 4.678 4.120 -0.000 0.000 0.288 140 V C -0.268 175.738 176.094 -0.148 0.000 1.016 140 V CA -0.352 61.883 62.300 -0.108 0.000 0.840 140 V CB 1.446 33.224 31.823 -0.076 0.000 0.994 140 V HN 1.047 nan 8.190 nan 0.000 0.431 141 T N 3.277 117.755 114.554 -0.127 0.000 2.824 141 T HA 0.438 4.788 4.350 -0.000 0.000 0.280 141 T C 0.122 174.772 174.700 -0.083 0.000 0.995 141 T CA -0.313 61.714 62.100 -0.122 0.000 1.009 141 T CB 1.362 70.161 68.868 -0.115 0.000 0.955 141 T HN 0.638 nan 8.240 nan 0.000 0.452 142 T N 4.221 118.729 114.554 -0.077 0.000 2.795 142 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 142 T C 0.300 174.969 174.700 -0.052 0.000 0.980 142 T CA -0.587 61.477 62.100 -0.059 0.000 1.012 142 T CB 0.113 68.947 68.868 -0.057 0.000 0.936 142 T HN 0.581 nan 8.240 nan 0.000 0.457 143 I N -0.206 120.338 120.570 -0.043 0.000 2.797 143 I HA 0.773 4.943 4.170 -0.000 0.000 0.307 143 I C -0.448 175.651 176.117 -0.030 0.000 1.033 143 I CA -1.066 60.211 61.300 -0.037 0.000 1.071 143 I CB 2.254 40.230 38.000 -0.039 0.000 1.255 143 I HN 0.446 nan 8.210 nan 0.000 0.445 144 E N 2.756 122.941 120.200 -0.025 0.000 2.218 144 E HA 0.246 4.596 4.350 -0.000 0.000 0.263 144 E C -1.484 175.108 176.600 -0.013 0.000 0.879 144 E CA -0.686 55.703 56.400 -0.019 0.000 0.762 144 E CB 1.566 31.255 29.700 -0.018 0.000 1.166 144 E HN 0.811 nan 8.360 nan 0.000 0.415 145 D N 2.908 123.301 120.400 -0.012 0.000 2.447 145 D HA 0.056 4.696 4.640 -0.000 0.000 0.265 145 D C 1.365 177.664 176.300 -0.001 0.000 1.250 145 D CA -0.278 53.718 54.000 -0.006 0.000 1.046 145 D CB 0.569 41.365 40.800 -0.006 0.000 1.095 145 D HN 0.467 nan 8.370 nan 0.000 0.555 146 I N -0.917 119.655 120.570 0.003 0.000 2.530 146 I HA -0.183 3.987 4.170 -0.000 0.000 0.257 146 I C 0.949 177.067 176.117 0.001 0.000 1.179 146 I CA 0.866 62.168 61.300 0.005 0.000 1.440 146 I CB -0.574 37.431 38.000 0.008 0.000 1.087 146 I HN 0.293 nan 8.210 nan 0.000 0.440 147 N N 0.679 119.378 118.700 -0.001 0.000 2.234 147 N HA 0.167 4.907 4.740 -0.000 0.000 0.227 147 N C 1.208 176.715 175.510 -0.005 0.000 1.151 147 N CA 0.820 53.868 53.050 -0.003 0.000 0.865 147 N CB 1.358 39.843 38.487 -0.002 0.000 1.066 147 N HN 0.429 nan 8.380 nan 0.000 0.515 148 G N 0.997 109.793 108.800 -0.006 0.000 2.176 148 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 148 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 148 G C -0.036 174.857 174.900 -0.011 0.000 0.979 148 G CA -0.337 44.758 45.100 -0.009 0.000 0.641 148 G HN 0.323 nan 8.290 nan 0.000 0.530 149 N N 1.430 120.124 118.700 -0.011 0.000 2.442 149 N HA 0.456 5.196 4.740 -0.000 0.000 0.265 149 N C 0.149 175.649 175.510 -0.016 0.000 1.138 149 N CA 0.357 53.400 53.050 -0.013 0.000 0.956 149 N CB 0.740 39.220 38.487 -0.011 0.000 1.067 149 N HN 0.388 nan 8.380 nan 0.000 0.474 150 K N 2.318 122.706 120.400 -0.019 0.000 2.130 150 K HA 0.464 4.784 4.320 -0.000 0.000 0.268 150 K C 0.011 176.596 176.600 -0.024 0.000 0.983 150 K CA -0.657 55.616 56.287 -0.023 0.000 0.893 150 K CB 1.376 33.860 32.500 -0.027 0.000 1.066 150 K HN 0.624 nan 8.250 nan 0.000 0.450 151 R N 0.774 121.257 120.500 -0.027 0.000 2.774 151 R HA 0.376 4.716 4.340 -0.000 0.000 0.272 151 R C -1.083 175.197 176.300 -0.033 0.000 1.000 151 R CA -1.012 55.071 56.100 -0.028 0.000 0.906 151 R CB 1.436 31.721 30.300 -0.024 0.000 1.227 151 R HN 0.459 nan 8.270 nan 0.000 0.468 152 E N 1.596 121.776 120.200 -0.034 0.000 2.283 152 E HA 0.458 4.808 4.350 -0.000 0.000 0.271 152 E C -0.491 176.088 176.600 -0.035 0.000 1.031 152 E CA -0.771 55.606 56.400 -0.039 0.000 0.868 152 E CB 1.782 31.457 29.700 -0.040 0.000 1.094 152 E HN 0.351 nan 8.360 nan 0.000 0.401 153 I N 1.595 122.141 120.570 -0.041 0.000 2.478 153 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 153 I C -0.432 175.665 176.117 -0.032 0.000 1.042 153 I CA -0.570 60.711 61.300 -0.031 0.000 1.067 153 I CB 1.920 39.900 38.000 -0.033 0.000 1.233 153 I HN 0.532 nan 8.210 nan 0.000 0.431 154 E N 6.041 126.233 120.200 -0.014 0.000 2.191 154 E HA 0.795 5.145 4.350 -0.000 0.000 0.278 154 E C -1.385 175.229 176.600 0.023 0.000 0.972 154 E CA -0.511 55.887 56.400 -0.003 0.000 0.804 154 E CB 1.884 31.586 29.700 0.004 0.000 1.110 154 E HN 0.730 nan 8.360 nan 0.000 0.394 155 A N 4.050 126.892 122.820 0.036 0.000 2.556 155 A HA 0.420 4.740 4.320 -0.000 0.000 0.294 155 A C 0.088 177.754 177.584 0.138 0.000 1.091 155 A CA -0.705 51.381 52.037 0.081 0.000 0.704 155 A CB 1.603 20.645 19.000 0.070 0.000 1.300 155 A HN 0.822 nan 8.150 nan 0.000 0.406 156 R N -0.694 119.924 120.500 0.197 0.000 2.240 156 R HA 0.271 4.611 4.340 -0.000 0.000 0.203 156 R C -0.872 175.712 176.300 0.474 0.000 1.011 156 R CA 0.939 57.220 56.100 0.302 0.000 1.007 156 R CB 0.180 30.630 30.300 0.251 0.000 0.911 156 R HN 0.572 nan 8.270 nan 0.000 0.468 157 F N -0.206 119.839 119.950 0.158 0.000 2.690 157 F HA 0.369 4.896 4.527 -0.000 0.000 0.311 157 F C -1.654 174.192 175.800 0.077 0.000 1.111 157 F CA -0.958 57.102 58.000 0.100 0.000 1.003 157 F CB 1.396 40.447 39.000 0.084 0.000 1.283 157 F HN -0.315 nan 8.300 nan 0.000 0.442 158 I N 6.389 126.736 120.570 -0.372 0.000 2.406 158 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 158 I C -0.854 175.233 176.117 -0.050 0.000 0.999 158 I CA -0.749 60.487 61.300 -0.106 0.000 1.124 158 I CB 1.948 39.904 38.000 -0.074 0.000 1.289 158 I HN 0.407 nan 8.210 nan 0.000 0.441 159 I N 4.972 125.625 120.570 0.137 0.000 2.330 159 I HA 0.144 4.314 4.170 -0.000 0.000 0.286 159 I C -0.219 175.960 176.117 0.104 0.000 1.025 159 I CA -0.404 60.998 61.300 0.170 0.000 1.197 159 I CB 1.094 39.222 38.000 0.214 0.000 1.358 159 I HN 0.475 nan 8.210 nan 0.000 0.467 160 D N 6.651 127.107 120.400 0.092 0.000 2.374 160 D HA 0.276 4.916 4.640 -0.000 0.000 0.240 160 D C 0.301 176.654 176.300 0.088 0.000 1.229 160 D CA -0.047 53.992 54.000 0.066 0.000 0.895 160 D CB 1.272 42.095 40.800 0.039 0.000 1.046 160 D HN 0.616 nan 8.370 nan 0.000 0.498 161 A N 3.018 125.885 122.820 0.078 0.000 2.793 161 A HA 0.166 4.486 4.320 -0.000 0.000 0.301 161 A C 1.275 178.897 177.584 0.063 0.000 1.172 161 A CA -0.196 51.890 52.037 0.082 0.000 0.973 161 A CB -0.284 18.771 19.000 0.092 0.000 1.164 161 A HN 0.436 nan 8.150 nan 0.000 0.542 162 S N -0.989 114.742 115.700 0.052 0.000 2.660 162 S HA 0.337 4.807 4.470 -0.000 0.000 0.223 162 S C 1.517 176.141 174.600 0.041 0.000 0.963 162 S CA 0.766 58.996 58.200 0.050 0.000 0.932 162 S CB -0.726 62.501 63.200 0.044 0.000 0.775 162 S HN 1.712 nan 8.310 nan 0.000 0.531 163 G N 2.027 110.828 108.800 0.002 0.000 2.698 163 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.346 163 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.346 163 G C 0.501 175.342 174.900 -0.098 0.000 1.287 163 G CA 1.122 46.157 45.100 -0.108 0.000 0.990 163 G HN 0.531 nan 8.290 nan 0.000 0.545 164 Y N 1.946 122.241 120.300 -0.008 0.000 2.465 164 Y HA 0.046 4.596 4.550 -0.000 0.000 0.289 164 Y C 3.017 178.929 175.900 0.021 0.000 1.150 164 Y CA 1.611 59.707 58.100 -0.006 0.000 1.293 164 Y CB -0.674 37.771 38.460 -0.025 0.000 0.977 164 Y HN 0.501 nan 8.280 nan 0.000 0.556 165 G N -0.323 108.567 108.800 0.150 0.000 2.448 165 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 165 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 165 G C 0.716 175.661 174.900 0.075 0.000 1.135 165 G CA 0.188 45.349 45.100 0.102 0.000 0.784 165 G HN 0.261 nan 8.290 nan 0.000 0.543 166 R N -0.553 119.985 120.500 0.063 0.000 3.322 166 R HA -0.160 4.180 4.340 -0.000 0.000 0.253 166 R C 1.390 177.716 176.300 0.044 0.000 0.987 166 R CA 0.525 56.658 56.100 0.054 0.000 0.666 166 R CB -2.543 27.797 30.300 0.067 0.000 1.072 166 R HN 0.333 nan 8.270 nan 0.000 0.447 167 V N 0.666 120.602 119.914 0.036 0.000 2.219 167 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 167 V C 2.575 178.689 176.094 0.034 0.000 1.053 167 V CA 2.619 64.934 62.300 0.025 0.000 1.009 167 V CB -0.297 31.537 31.823 0.017 0.000 0.636 167 V HN 0.452 nan 8.190 nan 0.000 0.445 168 I N -0.137 120.446 120.570 0.023 0.000 2.286 168 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 168 I C -0.174 175.985 176.117 0.071 0.000 1.104 168 I CA 1.324 62.644 61.300 0.035 0.000 1.397 168 I CB -1.403 36.457 38.000 -0.232 0.000 1.072 168 I HN 0.381 nan 8.210 nan 0.000 0.417 169 P HA -0.113 nan 4.420 nan 0.000 0.216 169 P C 0.629 177.967 177.300 0.063 0.000 1.150 169 P CA 1.279 64.413 63.100 0.056 0.000 0.837 169 P CB -0.017 31.718 31.700 0.060 0.000 0.786 173 G N 1.882 110.730 108.800 0.081 0.000 2.323 173 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.292 173 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.292 173 G C 0.594 175.531 174.900 0.061 0.000 1.040 173 G CA 0.654 45.786 45.100 0.053 0.000 0.942 173 G HN 0.472 nan 8.290 nan 0.000 0.506 174 L N -0.861 120.404 121.223 0.069 0.000 2.611 174 L HA 0.203 4.543 4.340 -0.000 0.000 0.229 174 L C 0.495 177.398 176.870 0.055 0.000 1.137 174 L CA -0.491 54.383 54.840 0.057 0.000 0.901 174 L CB -0.074 42.019 42.059 0.056 0.000 1.098 174 L HN 0.057 nan 8.230 nan 0.000 0.456 175 D N 2.822 123.254 120.400 0.053 0.000 2.417 175 D HA 0.121 4.761 4.640 -0.000 0.000 0.250 175 D C 0.256 176.586 176.300 0.050 0.000 1.166 175 D CA 0.480 54.514 54.000 0.057 0.000 0.881 175 D CB 0.903 41.736 40.800 0.055 0.000 1.164 175 D HN 0.168 nan 8.370 nan 0.000 0.467 176 K N 2.184 122.617 120.400 0.055 0.000 2.316 176 K HA 0.625 4.945 4.320 -0.000 0.000 0.251 176 K C -3.032 173.600 176.600 0.053 0.000 0.934 176 K CA -1.944 54.370 56.287 0.046 0.000 0.802 176 K CB 2.250 34.773 32.500 0.039 0.000 1.171 176 K HN -0.041 nan 8.250 nan 0.000 0.426 177 P HA -0.011 nan 4.420 nan 0.000 0.271 177 P C -0.608 176.718 177.300 0.044 0.000 1.218 177 P CA -0.367 62.761 63.100 0.047 0.000 0.780 177 P CB 1.238 32.957 31.700 0.033 0.000 0.901 178 S N 1.023 116.761 115.700 0.064 0.000 2.603 178 S HA 0.362 4.832 4.470 -0.000 0.000 0.268 178 S C 1.621 176.218 174.600 -0.005 0.000 1.317 178 S CA 0.063 58.294 58.200 0.051 0.000 1.012 178 S CB -0.005 63.290 63.200 0.158 0.000 0.926 178 S HN 0.547 nan 8.310 nan 0.000 0.539 179 G N 1.687 110.418 108.800 -0.115 0.000 2.777 179 G HA2 0.143 4.103 3.960 -0.000 0.000 0.211 179 G HA3 0.143 4.103 3.960 -0.000 0.000 0.211 179 G C 0.028 174.851 174.900 -0.128 0.000 1.149 179 G CA -0.207 44.805 45.100 -0.148 0.000 0.785 179 G HN 0.555 nan 8.290 nan 0.000 0.536 180 F N 2.435 122.398 119.950 0.022 0.000 2.504 180 F HA 0.222 4.749 4.527 -0.000 0.000 0.369 180 F C 1.188 176.973 175.800 -0.024 0.000 1.082 180 F CA -1.727 56.277 58.000 0.007 0.000 1.216 180 F CB 0.503 39.518 39.000 0.025 0.000 1.108 180 F HN 0.282 nan 8.300 nan 0.000 0.554 181 E N 0.903 121.204 120.200 0.168 0.000 2.418 181 E HA 0.108 4.458 4.350 -0.000 0.000 0.261 181 E C 0.077 176.685 176.600 0.014 0.000 1.070 181 E CA -0.550 55.889 56.400 0.065 0.000 0.931 181 E CB 0.637 30.364 29.700 0.044 0.000 0.954 181 E HN 0.465 nan 8.360 nan 0.000 0.439 182 S N 1.421 117.113 115.700 -0.013 0.000 2.558 182 S HA 0.064 4.534 4.470 -0.000 0.000 0.288 182 S C -0.244 174.301 174.600 -0.091 0.000 1.318 182 S CA -0.161 57.995 58.200 -0.074 0.000 1.056 182 S CB 0.255 63.427 63.200 -0.047 0.000 0.853 182 S HN 0.509 nan 8.310 nan 0.000 0.505 183 R N 1.700 122.079 120.500 -0.203 0.000 2.854 183 R HA 0.543 4.883 4.340 -0.000 0.000 0.271 183 R C -0.593 175.662 176.300 -0.075 0.000 0.994 183 R CA -0.934 55.121 56.100 -0.075 0.000 0.945 183 R CB 1.671 32.004 30.300 0.054 0.000 1.194 183 R HN 0.652 nan 8.270 nan 0.000 0.476 184 R N 0.281 120.786 120.500 0.008 0.000 2.740 184 R HA 0.444 4.784 4.340 -0.000 0.000 0.282 184 R C -1.298 174.893 176.300 -0.182 0.000 0.969 184 R CA -0.351 55.614 56.100 -0.224 0.000 0.918 184 R CB 2.411 32.331 30.300 -0.633 0.000 1.175 184 R HN 0.562 nan 8.270 nan 0.000 0.464 185 T N 3.231 117.727 114.554 -0.097 0.000 2.893 185 T HA 0.489 4.839 4.350 -0.000 0.000 0.293 185 T C -1.431 173.347 174.700 0.129 0.000 1.027 185 T CA -0.587 61.602 62.100 0.147 0.000 0.988 185 T CB 0.934 70.040 68.868 0.396 0.000 1.043 185 T HN 0.350 nan 8.240 nan 0.000 0.461 186 L N 6.007 127.395 121.223 0.275 0.000 2.385 186 L HA 0.802 5.142 4.340 -0.000 0.000 0.273 186 L C -1.332 175.595 176.870 0.095 0.000 0.990 186 L CA -0.878 54.038 54.840 0.128 0.000 0.821 186 L CB 1.322 43.473 42.059 0.154 0.000 1.279 186 L HN 0.848 nan 8.230 nan 0.000 0.412 187 F N 1.263 121.160 119.950 -0.088 0.000 2.711 187 F HA 0.849 5.376 4.527 -0.000 0.000 0.313 187 F C -0.689 175.002 175.800 -0.182 0.000 1.141 187 F CA -0.662 57.224 58.000 -0.191 0.000 0.941 187 F CB 2.095 41.062 39.000 -0.055 0.000 1.349 187 F HN 0.358 nan 8.300 nan 0.000 0.464 188 T N -1.474 113.000 114.554 -0.134 0.000 2.700 188 T HA 0.353 4.703 4.350 -0.000 0.000 0.307 188 T C -2.289 172.202 174.700 -0.349 0.000 1.580 188 T CA -0.703 61.004 62.100 -0.654 0.000 0.992 188 T CB 1.208 69.438 68.868 -1.063 0.000 1.577 188 T HN 0.889 nan 8.240 nan 0.000 0.496 189 H N 0.843 119.377 119.070 -0.892 0.000 2.467 189 H HA 0.618 5.174 4.556 -0.000 0.000 0.326 189 H C -0.498 174.619 175.328 -0.352 0.000 1.094 189 H CA -0.715 55.148 56.048 -0.308 0.000 1.253 189 H CB 1.241 31.093 29.762 0.150 0.000 1.439 189 H HN 0.306 nan 8.280 nan 0.000 0.479 190 I N 2.986 123.461 120.570 -0.158 0.000 2.406 190 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 190 I C 0.039 176.213 176.117 0.094 0.000 0.999 190 I CA -0.715 60.539 61.300 -0.077 0.000 1.124 190 I CB 1.884 39.722 38.000 -0.269 0.000 1.289 190 I HN 0.395 nan 8.210 nan 0.000 0.441 191 K N 4.986 125.478 120.400 0.153 0.000 2.307 191 K HA -0.027 4.293 4.320 -0.000 0.000 0.285 191 K C -0.110 176.594 176.600 0.173 0.000 1.073 191 K CA -0.046 56.334 56.287 0.155 0.000 0.996 191 K CB 0.126 32.707 32.500 0.135 0.000 0.994 191 K HN 0.424 nan 8.250 nan 0.000 0.452 192 D N 4.774 125.275 120.400 0.168 0.000 2.801 192 D HA -0.001 4.639 4.640 -0.000 0.000 0.232 192 D C 1.045 177.400 176.300 0.092 0.000 1.128 192 D CA -0.122 53.980 54.000 0.170 0.000 1.003 192 D CB 0.168 41.063 40.800 0.158 0.000 1.110 192 D HN 0.296 nan 8.370 nan 0.000 0.477 193 V N 1.520 121.485 119.914 0.086 0.000 2.332 193 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 193 V C 2.387 178.493 176.094 0.019 0.000 1.055 193 V CA 2.463 64.793 62.300 0.052 0.000 1.038 193 V CB -0.678 31.175 31.823 0.050 0.000 0.651 193 V HN 0.574 nan 8.190 nan 0.000 0.450 194 K N 0.556 120.952 120.400 -0.007 0.000 2.684 194 K HA 0.242 4.562 4.320 -0.000 0.000 0.215 194 K C 0.741 177.291 176.600 -0.083 0.000 1.073 194 K CA -0.350 55.907 56.287 -0.050 0.000 1.197 194 K CB -0.480 31.974 32.500 -0.076 0.000 0.955 194 K HN 0.509 nan 8.250 nan 0.000 0.473 195 R N 2.050 122.522 120.500 -0.047 0.000 2.484 195 R HA 0.090 4.430 4.340 -0.000 0.000 0.293 195 R C -2.165 174.107 176.300 -0.046 0.000 1.023 195 R CA -1.100 54.970 56.100 -0.050 0.000 1.037 195 R CB -0.088 30.213 30.300 0.002 0.000 0.951 195 R HN 0.140 nan 8.270 nan 0.000 0.418 196 P HA -0.085 nan 4.420 nan 0.000 0.267 196 P C -0.317 176.972 177.300 -0.019 0.000 1.201 196 P CA -0.304 62.768 63.100 -0.046 0.000 0.775 196 P CB 0.422 32.091 31.700 -0.051 0.000 0.854 204 N N 0.165 118.825 118.700 -0.067 0.000 2.291 204 N HA 0.303 5.043 4.740 -0.000 0.000 0.244 204 N C 0.165 175.608 175.510 -0.112 0.000 1.216 204 N CA -0.361 52.582 53.050 -0.178 0.000 0.879 204 N CB 0.617 38.944 38.487 -0.267 0.000 1.167 204 N HN 0.112 nan 8.380 nan 0.000 0.515 205 R N 0.352 120.818 120.500 -0.057 0.000 2.837 205 R HA 0.436 4.776 4.340 -0.000 0.000 0.271 205 R C -0.665 175.612 176.300 -0.038 0.000 0.993 205 R CA -0.753 55.313 56.100 -0.057 0.000 0.931 205 R CB 2.180 32.444 30.300 -0.061 0.000 1.206 205 R HN 0.217 nan 8.270 nan 0.000 0.474 206 I N 0.827 121.369 120.570 -0.047 0.000 2.365 206 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 206 I C -0.617 175.443 176.117 -0.095 0.000 1.004 206 I CA -0.003 61.271 61.300 -0.043 0.000 1.311 206 I CB 1.340 39.315 38.000 -0.042 0.000 1.401 206 I HN 0.435 nan 8.210 nan 0.000 0.491 207 T N 7.316 121.852 114.554 -0.030 0.000 2.767 207 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 207 T C -0.187 174.513 174.700 0.001 0.000 0.973 207 T CA -0.528 61.541 62.100 -0.052 0.000 0.996 207 T CB 1.344 70.237 68.868 0.041 0.000 0.927 207 T HN 0.702 nan 8.240 nan 0.000 0.456 208 A N 3.163 125.920 122.820 -0.104 0.000 2.271 208 A HA 0.679 4.999 4.320 -0.000 0.000 0.317 208 A C -0.302 177.445 177.584 0.271 0.000 1.245 208 A CA -0.661 51.451 52.037 0.125 0.000 0.857 208 A CB 0.586 19.527 19.000 -0.098 0.000 1.175 208 A HN 0.698 nan 8.150 nan 0.000 0.512 209 V N 3.842 123.947 119.914 0.318 0.000 2.370 209 V HA 0.195 4.315 4.120 -0.000 0.000 0.279 209 V C 0.194 176.507 176.094 0.364 0.000 1.029 209 V CA -0.576 61.864 62.300 0.232 0.000 0.870 209 V CB 1.482 33.362 31.823 0.094 0.000 0.984 209 V HN 0.611 nan 8.190 nan 0.000 0.451 210 V N 5.135 125.227 119.914 0.296 0.000 2.421 210 V HA 0.035 4.155 4.120 -0.000 0.000 0.271 210 V C 1.058 177.250 176.094 0.164 0.000 1.031 210 V CA 0.321 62.756 62.300 0.226 0.000 1.032 210 V CB 0.068 31.855 31.823 -0.060 0.000 1.009 210 V HN 1.003 nan 8.190 nan 0.000 0.477 211 H N 4.738 123.871 119.070 0.105 0.000 2.406 211 H HA 0.303 4.859 4.556 0.000 0.000 0.304 211 H C 0.703 176.026 175.328 -0.007 0.000 1.042 211 H CA 1.046 57.112 56.048 0.030 0.000 1.360 211 H CB 0.544 30.297 29.762 -0.015 0.000 1.448 211 H HN 0.469 nan 8.280 nan 0.000 0.553 212 K N -0.799 119.596 120.400 -0.008 0.000 2.469 212 K HA 0.235 4.555 4.320 -0.000 0.000 0.268 212 K C -2.063 174.561 176.600 0.041 0.000 1.027 212 K CA -1.830 54.411 56.287 -0.076 0.000 0.893 212 K CB 0.696 33.090 32.500 -0.177 0.000 1.460 212 K HN -0.137 nan 8.250 nan 0.000 0.449 213 P HA -0.152 nan 4.420 nan 0.000 0.217 213 P C 0.106 177.462 177.300 0.094 0.000 1.151 213 P CA 1.699 64.826 63.100 0.046 0.000 0.849 213 P CB 0.288 32.006 31.700 0.029 0.000 0.787 214 K N -1.229 119.272 120.400 0.168 0.000 2.592 214 K HA 0.314 4.634 4.320 -0.000 0.000 0.203 214 K C -0.625 176.237 176.600 0.436 0.000 1.070 214 K CA -0.058 56.428 56.287 0.331 0.000 1.062 214 K CB 1.483 34.140 32.500 0.262 0.000 0.814 214 K HN -0.055 nan 8.250 nan 0.000 0.502 215 V N 2.492 122.619 119.914 0.355 0.000 2.623 215 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 215 V C -0.760 175.596 176.094 0.436 0.000 1.054 215 V CA -0.998 61.499 62.300 0.329 0.000 0.882 215 V CB 1.516 33.340 31.823 0.002 0.000 1.002 215 V HN 0.300 nan 8.190 nan 0.000 0.424 216 W N 4.318 125.781 121.300 0.272 0.000 3.055 216 W HA 0.922 5.582 4.660 -0.000 0.000 0.340 216 W C -1.827 174.674 176.519 -0.031 0.000 1.180 216 W CA -1.566 55.908 57.345 0.216 0.000 1.077 216 W CB 1.650 31.402 29.460 0.487 0.000 1.479 216 W HN 0.411 nan 8.180 nan 0.000 0.593 217 I N 1.408 121.989 120.570 0.017 0.000 2.607 217 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 217 I C -1.194 174.917 176.117 -0.011 0.000 1.129 217 I CA -0.551 60.466 61.300 -0.472 0.000 1.042 217 I CB 1.949 39.525 38.000 -0.708 0.000 1.242 217 I HN 0.522 nan 8.210 nan 0.000 0.421 218 W N 7.410 128.613 121.300 -0.162 0.000 2.516 218 W HA 0.806 5.465 4.660 -0.000 0.000 0.343 218 W C -1.715 174.778 176.519 -0.043 0.000 1.094 218 W CA -1.191 56.157 57.345 0.006 0.000 1.250 218 W CB 0.684 30.163 29.460 0.033 0.000 1.308 218 W HN 0.085 nan 8.180 nan 0.000 0.588 219 V N 5.508 125.623 119.914 0.335 0.000 2.445 219 V HA 0.318 4.438 4.120 -0.000 0.000 0.283 219 V C -0.556 175.632 176.094 0.157 0.000 1.014 219 V CA -0.862 61.563 62.300 0.209 0.000 0.852 219 V CB 0.566 32.507 31.823 0.196 0.000 1.021 219 V HN 0.586 nan 8.190 nan 0.000 0.435 220 I N 7.172 127.792 120.570 0.084 0.000 2.359 220 I HA 0.407 4.577 4.170 -0.000 0.000 0.284 220 I C -2.448 173.442 176.117 -0.380 0.000 1.018 220 I CA -1.892 59.334 61.300 -0.124 0.000 1.173 220 I CB 2.535 40.432 38.000 -0.172 0.000 1.326 220 I HN 0.360 nan 8.210 nan 0.000 0.462 221 P HA 0.260 nan 4.420 nan 0.000 0.292 221 P C -0.868 176.389 177.300 -0.072 0.000 1.326 221 P CA -0.202 62.795 63.100 -0.172 0.000 0.787 221 P CB 0.447 32.132 31.700 -0.024 0.000 0.903 222 F N 0.970 120.949 119.950 0.048 0.000 2.370 222 F HA 0.181 4.708 4.527 0.000 0.000 0.324 222 F C 2.102 177.968 175.800 0.111 0.000 1.116 222 F CA -0.854 57.193 58.000 0.078 0.000 1.123 222 F CB 0.192 39.231 39.000 0.065 0.000 1.238 222 F HN 0.283 nan 8.300 nan 0.000 0.536 223 S N -0.183 115.733 115.700 0.361 0.000 2.561 223 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 223 S C 1.161 175.883 174.600 0.204 0.000 0.977 223 S CA 0.605 58.949 58.200 0.239 0.000 0.926 223 S CB -0.827 62.502 63.200 0.215 0.000 0.769 223 S HN 0.713 nan 8.310 nan 0.000 0.533 224 N N 1.693 120.543 118.700 0.250 0.000 2.521 224 N HA 0.150 4.890 4.740 -0.000 0.000 0.188 224 N C 1.249 176.873 175.510 0.189 0.000 1.146 224 N CA 0.850 54.022 53.050 0.202 0.000 0.893 224 N CB -0.743 37.873 38.487 0.216 0.000 0.975 224 N HN 0.614 nan 8.380 nan 0.000 0.451 225 G N -0.999 107.913 108.800 0.188 0.000 2.175 225 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 225 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 225 G C -0.390 174.601 174.900 0.153 0.000 0.982 225 G CA 0.140 45.328 45.100 0.147 0.000 0.641 225 G HN 0.594 nan 8.290 nan 0.000 0.527 226 N N -0.443 118.375 118.700 0.196 0.000 2.471 226 N HA 0.755 5.495 4.740 -0.000 0.000 0.288 226 N C -0.687 174.821 175.510 -0.002 0.000 1.220 226 N CA -0.233 52.911 53.050 0.157 0.000 0.893 226 N CB 1.558 40.193 38.487 0.247 0.000 1.256 226 N HN 0.057 nan 8.380 nan 0.000 0.534 227 T N -0.273 114.205 114.554 -0.126 0.000 2.991 227 T HA 0.296 4.646 4.350 -0.000 0.000 0.303 227 T C -0.843 173.598 174.700 -0.432 0.000 1.015 227 T CA -0.589 61.306 62.100 -0.341 0.000 1.007 227 T CB 1.204 70.047 68.868 -0.041 0.000 1.034 227 T HN 0.371 nan 8.240 nan 0.000 0.446 228 S N 2.684 117.980 115.700 -0.673 0.000 2.505 228 S HA 0.526 4.996 4.470 -0.000 0.000 0.276 228 S C -0.272 174.335 174.600 0.012 0.000 1.274 228 S CA -0.382 57.695 58.200 -0.204 0.000 1.053 228 S CB -0.000 63.194 63.200 -0.009 0.000 0.919 228 S HN 0.495 nan 8.310 nan 0.000 0.490 229 V N 4.270 124.068 119.914 -0.194 0.000 2.588 229 V HA 0.816 4.936 4.120 -0.000 0.000 0.304 229 V C 0.507 176.041 176.094 -0.934 0.000 1.042 229 V CA -0.460 61.482 62.300 -0.597 0.000 0.877 229 V CB 1.754 33.177 31.823 -0.666 0.000 0.996 229 V HN 1.001 nan 8.190 nan 0.000 0.425 230 G N 2.964 110.706 108.800 -1.764 0.000 2.701 230 G HA2 0.681 4.641 3.960 -0.000 0.000 0.300 230 G HA3 0.681 4.641 3.960 -0.000 0.000 0.300 230 G C -1.585 172.740 174.900 -0.957 0.000 1.410 230 G CA -0.447 43.655 45.100 -1.662 0.000 1.014 230 G HN 0.301 nan 8.290 nan 0.000 0.509 231 F N 1.212 120.834 119.950 -0.547 0.000 2.404 231 F HA 0.621 5.148 4.527 -0.000 0.000 0.345 231 F C 0.415 176.184 175.800 -0.052 0.000 1.110 231 F CA -0.556 57.261 58.000 -0.305 0.000 1.130 231 F CB 2.164 41.015 39.000 -0.248 0.000 1.129 231 F HN 0.206 nan 8.300 nan 0.000 0.500 232 V N 2.046 121.901 119.914 -0.099 0.000 2.841 232 V HA 0.969 5.089 4.120 -0.000 0.000 0.310 232 V C 0.038 176.283 176.094 0.251 0.000 1.090 232 V CA -0.429 61.898 62.300 0.044 0.000 0.930 232 V CB 1.307 32.841 31.823 -0.482 0.000 1.014 232 V HN 1.049 nan 8.190 nan 0.000 0.425 233 G N 2.228 111.349 108.800 0.535 0.000 2.373 233 G HA2 0.135 4.095 3.960 -0.000 0.000 0.250 233 G HA3 0.135 4.095 3.960 -0.000 0.000 0.250 233 G C -1.061 174.137 174.900 0.497 0.000 1.304 233 G CA -0.865 44.556 45.100 0.535 0.000 0.948 233 G HN 0.509 nan 8.290 nan 0.000 0.474 234 E N 1.404 121.845 120.200 0.402 0.000 2.694 234 E HA 0.067 4.417 4.350 -0.000 0.000 0.250 234 E C -1.372 175.517 176.600 0.481 0.000 0.963 234 E CA -0.508 56.097 56.400 0.342 0.000 0.949 234 E CB 1.423 31.295 29.700 0.286 0.000 0.911 234 E HN 0.070 nan 8.360 nan 0.000 0.500 235 P HA -0.195 nan 4.420 nan 0.000 0.218 235 P C 1.570 179.096 177.300 0.377 0.000 1.148 235 P CA 1.505 64.807 63.100 0.337 0.000 0.822 235 P CB 0.155 31.937 31.700 0.136 0.000 0.784 236 S N -1.368 114.506 115.700 0.290 0.000 2.374 236 S HA -0.287 4.183 4.470 -0.000 0.000 0.227 236 S C 2.083 176.852 174.600 0.280 0.000 1.037 236 S CA 1.180 59.521 58.200 0.234 0.000 1.024 236 S CB -1.847 61.466 63.200 0.188 0.000 0.861 236 S HN 0.082 nan 8.310 nan 0.000 0.456 237 Y N 1.736 122.170 120.300 0.222 0.000 2.165 237 Y HA -0.102 4.448 4.550 -0.000 0.000 0.286 237 Y C 1.804 177.809 175.900 0.176 0.000 1.155 237 Y CA 1.435 59.632 58.100 0.161 0.000 1.164 237 Y CB -0.800 37.726 38.460 0.111 0.000 0.978 237 Y HN 0.298 nan 8.280 nan 0.000 0.513 238 F N 0.402 120.453 119.950 0.168 0.000 2.216 238 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 238 F C 2.109 177.943 175.800 0.057 0.000 1.085 238 F CA 1.684 59.734 58.000 0.083 0.000 1.326 238 F CB -0.549 38.505 39.000 0.089 0.000 1.027 238 F HN 0.038 nan 8.300 nan 0.000 0.497 239 D N 0.076 120.604 120.400 0.213 0.000 2.350 239 D HA -0.122 4.518 4.640 -0.000 0.000 0.216 239 D C 1.753 178.057 176.300 0.007 0.000 0.968 239 D CA 0.725 54.789 54.000 0.106 0.000 0.894 239 D CB -0.353 40.502 40.800 0.091 0.000 0.909 239 D HN 0.443 nan 8.370 nan 0.000 0.520 240 E N -0.723 119.423 120.200 -0.089 0.000 2.418 240 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 240 E C -0.221 176.095 176.600 -0.472 0.000 1.026 240 E CA 0.323 56.537 56.400 -0.310 0.000 0.862 240 E CB 0.240 29.634 29.700 -0.511 0.000 0.799 240 E HN 0.355 nan 8.360 nan 0.000 0.518 241 Y N -0.171 120.024 120.300 -0.174 0.000 2.335 241 Y HA 0.220 4.770 4.550 -0.000 0.000 0.338 241 Y C 0.455 176.306 175.900 -0.082 0.000 0.977 241 Y CA -0.740 57.272 58.100 -0.147 0.000 1.114 241 Y CB 1.898 40.237 38.460 -0.202 0.000 1.182 241 Y HN -0.282 nan 8.280 nan 0.000 0.463 242 T N 1.575 116.160 114.554 0.053 0.000 2.929 242 T HA 0.809 5.159 4.350 -0.000 0.000 0.284 242 T C 0.298 175.014 174.700 0.026 0.000 1.014 242 T CA 0.435 62.550 62.100 0.025 0.000 1.051 242 T CB 1.059 69.923 68.868 -0.006 0.000 1.028 242 T HN 1.168 nan 8.240 nan 0.000 0.485 243 G N 1.496 110.302 108.800 0.011 0.000 2.297 243 G HA2 0.084 4.044 3.960 -0.000 0.000 0.209 243 G HA3 0.084 4.044 3.960 -0.000 0.000 0.209 243 G C -0.151 174.744 174.900 -0.008 0.000 1.267 243 G CA -0.143 44.956 45.100 -0.002 0.000 1.127 243 G HN 0.969 nan 8.290 nan 0.000 0.498 244 T N 1.349 115.892 114.554 -0.018 0.000 2.899 244 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 244 T C -0.776 173.907 174.700 -0.028 0.000 1.004 244 T CA -0.691 61.395 62.100 -0.024 0.000 1.043 244 T CB 1.248 70.097 68.868 -0.031 0.000 1.013 244 T HN 0.218 nan 8.240 nan 0.000 0.518 245 P HA -0.162 nan 4.420 nan 0.000 0.217 245 P C 1.255 178.541 177.300 -0.024 0.000 1.162 245 P CA 1.333 64.410 63.100 -0.038 0.000 0.901 245 P CB 0.109 31.780 31.700 -0.047 0.000 0.793 246 E N -0.387 119.808 120.200 -0.009 0.000 2.110 246 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 246 E C 1.906 178.484 176.600 -0.037 0.000 0.988 246 E CA 1.108 57.515 56.400 0.011 0.000 0.804 246 E CB -0.203 29.453 29.700 -0.074 0.000 0.745 246 E HN 0.282 nan 8.360 nan 0.000 0.458 247 E N 0.175 120.343 120.200 -0.053 0.000 2.047 247 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 247 E C 0.841 177.408 176.600 -0.055 0.000 0.987 247 E CA 0.572 56.940 56.400 -0.054 0.000 0.799 247 E CB 0.142 29.820 29.700 -0.038 0.000 0.752 247 E HN 0.153 nan 8.360 nan 0.000 0.449 254 A N 0.906 123.791 122.820 0.110 0.000 1.978 254 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 254 A C 1.562 179.248 177.584 0.171 0.000 1.170 254 A CA 2.143 54.258 52.037 0.129 0.000 0.636 254 A CB -0.612 18.442 19.000 0.091 0.000 0.810 254 A HN 0.482 nan 8.150 nan 0.000 0.448 255 N N -0.057 118.772 118.700 0.216 0.000 2.501 255 N HA 0.028 4.768 4.740 -0.000 0.000 0.195 255 N C -0.290 175.481 175.510 0.435 0.000 1.213 255 N CA 0.463 53.700 53.050 0.311 0.000 0.864 255 N CB -0.007 38.727 38.487 0.413 0.000 0.999 255 N HN 0.591 nan 8.380 nan 0.000 0.454 256 E N -1.538 118.892 120.200 0.383 0.000 2.255 256 E HA 0.427 4.777 4.350 -0.000 0.000 0.256 256 E C 1.015 177.770 176.600 0.259 0.000 0.887 256 E CA -0.681 55.962 56.400 0.406 0.000 0.782 256 E CB 0.666 30.653 29.700 0.479 0.000 1.214 256 E HN 0.012 nan 8.360 nan 0.000 0.417 257 G N 2.834 111.754 108.800 0.199 0.000 2.442 257 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 257 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 257 G C 1.243 176.223 174.900 0.132 0.000 1.141 257 G CA 1.192 46.375 45.100 0.138 0.000 0.763 257 G HN 0.738 nan 8.290 nan 0.000 0.554 258 H N 0.550 119.669 119.070 0.082 0.000 2.491 258 H HA 0.088 4.644 4.556 -0.000 0.000 0.290 258 H C 2.205 177.557 175.328 0.040 0.000 1.050 258 H CA 1.586 57.668 56.048 0.056 0.000 1.309 258 H CB 0.051 29.853 29.762 0.067 0.000 1.392 258 H HN 0.530 nan 8.280 nan 0.000 0.554 259 I N -4.902 115.736 120.570 0.112 0.000 4.592 259 I HA 0.457 4.627 4.170 -0.000 0.000 0.329 259 I C 2.097 178.256 176.117 0.071 0.000 1.309 259 I CA 0.427 61.764 61.300 0.062 0.000 1.243 259 I CB -0.007 38.200 38.000 0.345 0.000 1.241 259 I HN 0.100 nan 8.210 nan 0.000 0.434 260 A N 2.049 124.943 122.820 0.125 0.000 1.896 260 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 260 A C 2.262 179.887 177.584 0.067 0.000 1.206 260 A CA 2.837 54.950 52.037 0.128 0.000 0.647 260 A CB -0.803 18.267 19.000 0.117 0.000 0.828 260 A HN 0.589 nan 8.150 nan 0.000 0.455 261 E N -0.354 119.845 120.200 -0.002 0.000 2.107 261 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 261 E C 2.146 178.699 176.600 -0.079 0.000 0.982 261 E CA 1.346 57.730 56.400 -0.028 0.000 0.809 261 E CB -0.311 29.363 29.700 -0.043 0.000 0.756 261 E HN 0.613 nan 8.360 nan 0.000 0.459 262 R N -1.033 119.346 120.500 -0.201 0.000 2.120 262 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 262 R C 0.967 177.057 176.300 -0.351 0.000 1.123 262 R CA 1.397 57.273 56.100 -0.373 0.000 0.975 262 R CB -0.224 29.681 30.300 -0.658 0.000 0.866 262 R HN 0.183 nan 8.270 nan 0.000 0.446 263 F N 0.751 120.723 119.950 0.036 0.000 2.678 263 F HA 0.303 4.830 4.527 -0.000 0.000 0.305 263 F C 0.466 176.312 175.800 0.076 0.000 1.090 263 F CA -0.430 57.612 58.000 0.069 0.000 1.272 263 F CB 0.003 39.054 39.000 0.085 0.000 1.060 263 F HN -0.148 nan 8.300 nan 0.000 0.576 264 K N 0.743 121.245 120.400 0.170 0.000 2.472 264 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 264 K C 1.035 177.679 176.600 0.074 0.000 1.028 264 K CA 0.892 57.241 56.287 0.103 0.000 1.045 264 K CB 0.223 32.755 32.500 0.055 0.000 0.902 264 K HN 0.185 nan 8.250 nan 0.000 0.478 265 S N 1.120 116.841 115.700 0.036 0.000 3.011 265 S HA -0.126 4.344 4.470 -0.000 0.000 0.278 265 S C -0.426 174.181 174.600 0.011 0.000 1.300 265 S CA 1.339 59.536 58.200 -0.005 0.000 1.248 265 S CB -0.941 62.258 63.200 -0.001 0.000 1.517 265 S HN 0.767 nan 8.310 nan 0.000 0.685 266 E N 1.596 121.848 120.200 0.087 0.000 2.343 266 E HA 0.314 4.664 4.350 -0.000 0.000 0.269 266 E C 0.480 177.143 176.600 0.105 0.000 1.047 266 E CA -0.283 56.199 56.400 0.137 0.000 0.874 266 E CB 0.472 30.332 29.700 0.267 0.000 1.033 266 E HN 0.512 nan 8.360 nan 0.000 0.409 267 E N 1.638 121.903 120.200 0.108 0.000 2.354 267 E HA 0.119 4.469 4.350 -0.000 0.000 0.269 267 E C -0.777 176.004 176.600 0.302 0.000 1.036 267 E CA -0.343 56.104 56.400 0.078 0.000 0.876 267 E CB 0.467 30.204 29.700 0.063 0.000 1.009 267 E HN 0.121 nan 8.360 nan 0.000 0.416 268 F N 4.122 124.023 119.950 -0.081 0.000 2.415 268 F HA 0.154 4.681 4.527 -0.000 0.000 0.348 268 F C 1.094 176.813 175.800 -0.134 0.000 1.119 268 F CA -1.090 56.813 58.000 -0.162 0.000 1.069 268 F CB 1.007 39.869 39.000 -0.231 0.000 1.124 268 F HN 0.493 nan 8.300 nan 0.000 0.472 269 L N 2.920 124.159 121.223 0.027 0.000 2.201 269 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 269 L C 0.063 177.025 176.870 0.155 0.000 1.105 269 L CA 1.384 56.284 54.840 0.101 0.000 0.775 269 L CB -0.947 41.243 42.059 0.219 0.000 0.913 269 L HN 0.522 nan 8.230 nan 0.000 0.440 270 F N -2.769 117.177 119.950 -0.006 0.000 2.645 270 F HA 0.459 4.986 4.527 -0.000 0.000 0.310 270 F C 0.236 176.004 175.800 -0.053 0.000 1.102 270 F CA -1.901 56.050 58.000 -0.083 0.000 0.952 270 F CB 0.634 39.499 39.000 -0.225 0.000 1.326 270 F HN -0.192 nan 8.300 nan 0.000 0.456 271 E N 3.000 123.268 120.200 0.114 0.000 2.558 271 E HA 0.144 4.494 4.350 -0.000 0.000 0.255 271 E C -2.304 174.289 176.600 -0.011 0.000 0.968 271 E CA -1.394 55.030 56.400 0.040 0.000 0.939 271 E CB 0.379 30.086 29.700 0.012 0.000 0.921 271 E HN 0.323 nan 8.360 nan 0.000 0.477 272 P HA -0.086 nan 4.420 nan 0.000 0.266 272 P C -1.032 176.109 177.300 -0.266 0.000 1.186 272 P CA 0.761 63.716 63.100 -0.242 0.000 0.767 272 P CB 0.469 32.061 31.700 -0.179 0.000 0.820 273 R N 0.852 121.028 120.500 -0.539 0.000 2.711 273 R HA 0.626 4.966 4.340 -0.000 0.000 0.284 273 R C -0.445 175.565 176.300 -0.483 0.000 0.968 273 R CA -0.716 55.065 56.100 -0.531 0.000 0.924 273 R CB 1.365 31.297 30.300 -0.613 0.000 1.162 273 R HN 0.294 nan 8.270 nan 0.000 0.465 274 T N 2.909 117.345 114.554 -0.198 0.000 2.794 274 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 274 T C -0.150 174.578 174.700 0.048 0.000 0.987 274 T CA -0.446 61.612 62.100 -0.070 0.000 0.993 274 T CB 0.732 69.550 68.868 -0.083 0.000 0.939 274 T HN 0.320 nan 8.240 nan 0.000 0.449 275 I N 2.598 123.262 120.570 0.155 0.000 2.499 275 I HA 0.466 4.636 4.170 -0.000 0.000 0.288 275 I C -0.200 176.021 176.117 0.174 0.000 1.048 275 I CA -0.732 60.682 61.300 0.189 0.000 1.062 275 I CB 2.339 40.513 38.000 0.289 0.000 1.238 275 I HN 0.527 nan 8.210 nan 0.000 0.426 276 E N 3.678 123.937 120.200 0.097 0.000 2.266 276 E HA 0.570 4.920 4.350 -0.000 0.000 0.268 276 E C 0.207 176.796 176.600 -0.018 0.000 0.879 276 E CA -0.500 55.906 56.400 0.011 0.000 0.762 276 E CB 2.019 31.690 29.700 -0.049 0.000 1.199 276 E HN 0.826 nan 8.360 nan 0.000 0.422 277 G N 3.128 111.818 108.800 -0.183 0.000 2.298 277 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.287 277 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.287 277 G C 0.111 174.974 174.900 -0.062 0.000 1.075 277 G CA 0.891 45.887 45.100 -0.172 0.000 0.960 277 G HN 0.587 nan 8.290 nan 0.000 0.502 278 Y N -2.217 118.221 120.300 0.230 0.000 2.561 278 Y HA 0.597 5.147 4.550 -0.000 0.000 0.291 278 Y C 1.622 177.790 175.900 0.446 0.000 1.141 278 Y CA -0.610 57.696 58.100 0.343 0.000 1.303 278 Y CB -0.388 38.337 38.460 0.442 0.000 1.015 278 Y HN 0.857 nan 8.280 nan 0.000 0.547 279 A N 1.629 124.646 122.820 0.327 0.000 2.354 279 A HA 0.580 4.900 4.320 -0.000 0.000 0.281 279 A C -0.710 177.033 177.584 0.265 0.000 1.174 279 A CA -0.289 51.975 52.037 0.379 0.000 0.828 279 A CB -0.313 18.847 19.000 0.268 0.000 1.099 279 A HN 0.445 nan 8.150 nan 0.000 0.516 280 I N 1.292 122.032 120.570 0.283 0.000 2.984 280 I HA 0.649 4.819 4.170 -0.000 0.000 0.303 280 I C -0.402 175.820 176.117 0.175 0.000 1.381 280 I CA 0.227 61.644 61.300 0.195 0.000 0.988 280 I CB 2.171 40.282 38.000 0.186 0.000 1.307 280 I HN 0.612 nan 8.210 nan 0.000 0.460 281 S N 2.835 118.609 115.700 0.124 0.000 2.685 281 S HA 0.973 5.443 4.470 -0.000 0.000 0.282 281 S C -1.312 173.341 174.600 0.089 0.000 1.159 281 S CA -0.044 58.217 58.200 0.103 0.000 0.833 281 S CB 1.534 64.780 63.200 0.076 0.000 1.151 281 S HN 1.029 nan 8.310 nan 0.000 0.485 282 A N 0.833 123.705 122.820 0.087 0.000 2.320 282 A HA 0.652 4.972 4.320 -0.000 0.000 0.334 282 A C 0.980 178.605 177.584 0.069 0.000 1.147 282 A CA 0.069 52.156 52.037 0.084 0.000 0.820 282 A CB 1.066 20.131 19.000 0.107 0.000 1.218 282 A HN 1.189 nan 8.150 nan 0.000 0.482 283 S N 0.372 116.105 115.700 0.055 0.000 2.446 283 S HA 0.081 4.551 4.470 -0.000 0.000 0.225 283 S C 0.613 175.231 174.600 0.030 0.000 1.016 283 S CA 0.904 59.126 58.200 0.037 0.000 0.943 283 S CB -0.390 62.824 63.200 0.024 0.000 0.786 283 S HN 0.879 nan 8.310 nan 0.000 0.508 284 K N -0.898 119.522 120.400 0.033 0.000 2.509 284 K HA 0.521 4.841 4.320 -0.000 0.000 0.266 284 K C -0.692 175.960 176.600 0.087 0.000 0.987 284 K CA -1.009 55.287 56.287 0.015 0.000 0.868 284 K CB 0.917 33.340 32.500 -0.127 0.000 1.421 284 K HN -0.076 nan 8.250 nan 0.000 0.444 285 L N 0.205 121.527 121.223 0.165 0.000 2.590 285 L HA 0.267 4.607 4.340 -0.000 0.000 0.227 285 L C -0.023 176.955 176.870 0.180 0.000 1.099 285 L CA 0.591 55.614 54.840 0.305 0.000 0.872 285 L CB -1.035 41.353 42.059 0.548 0.000 1.088 285 L HN 0.797 nan 8.230 nan 0.000 0.479 286 Y N -2.761 117.368 120.300 -0.286 0.000 2.744 286 Y HA 0.801 5.351 4.550 -0.000 0.000 0.330 286 Y C -0.170 175.014 175.900 -1.193 0.000 1.263 286 Y CA -1.314 56.265 58.100 -0.869 0.000 1.065 286 Y CB 0.939 38.861 38.460 -0.896 0.000 1.306 286 Y HN -0.171 nan 8.280 nan 0.000 0.459 287 G N -0.218 107.482 108.800 -1.833 0.000 2.451 287 G HA2 0.338 4.298 3.960 -0.000 0.000 0.292 287 G HA3 0.338 4.298 3.960 -0.000 0.000 0.292 287 G C -2.164 172.040 174.900 -1.161 0.000 1.427 287 G CA -1.099 43.127 45.100 -1.456 0.000 0.792 287 G HN 0.606 nan 8.290 nan 0.000 0.498 288 D N 0.218 120.192 120.400 -0.710 0.000 2.581 288 D HA 0.387 5.027 4.640 -0.000 0.000 0.238 288 D C 1.511 177.458 176.300 -0.588 0.000 1.145 288 D CA 2.104 55.798 54.000 -0.510 0.000 0.866 288 D CB 0.656 41.264 40.800 -0.321 0.000 1.151 288 D HN 1.658 nan 8.370 nan 0.000 0.500 289 G N 1.731 110.211 108.800 -0.533 0.000 2.162 289 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 289 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 289 G C 0.167 174.442 174.900 -1.041 0.000 0.976 289 G CA 0.747 45.537 45.100 -0.516 0.000 0.655 289 G HN 0.617 nan 8.290 nan 0.000 0.533 290 F N -2.373 116.772 119.950 -1.342 0.000 2.711 290 F HA 0.853 5.380 4.527 -0.000 0.000 0.313 290 F C -0.989 174.357 175.800 -0.756 0.000 1.141 290 F CA -1.238 56.031 58.000 -1.218 0.000 0.941 290 F CB 1.664 40.303 39.000 -0.601 0.000 1.349 290 F HN 0.642 nan 8.300 nan 0.000 0.464 291 V N 2.779 122.563 119.914 -0.218 0.000 2.932 291 V HA 0.626 4.746 4.120 -0.000 0.000 0.307 291 V C -1.564 174.581 176.094 0.084 0.000 1.147 291 V CA -0.939 61.230 62.300 -0.219 0.000 0.951 291 V CB 2.244 33.900 31.823 -0.278 0.000 1.031 291 V HN 0.926 nan 8.190 nan 0.000 0.426 292 L N 5.221 126.517 121.223 0.121 0.000 2.343 292 L HA 0.857 5.197 4.340 -0.000 0.000 0.275 292 L C 0.328 177.376 176.870 0.298 0.000 1.056 292 L CA -0.185 54.782 54.840 0.213 0.000 0.804 292 L CB 1.808 44.009 42.059 0.237 0.000 1.203 292 L HN 0.911 nan 8.230 nan 0.000 0.440 293 T N -1.676 113.028 114.554 0.250 0.000 2.841 293 T HA 0.704 5.054 4.350 -0.000 0.000 0.296 293 T C 0.350 175.153 174.700 0.171 0.000 1.166 293 T CA -0.035 62.232 62.100 0.279 0.000 1.007 293 T CB 1.616 70.645 68.868 0.269 0.000 1.253 293 T HN 1.016 nan 8.240 nan 0.000 0.511 294 G N 1.805 110.700 108.800 0.158 0.000 2.651 294 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.315 294 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.315 294 G C 0.708 175.636 174.900 0.047 0.000 1.258 294 G CA 0.652 45.809 45.100 0.094 0.000 1.002 294 G HN 1.000 nan 8.290 nan 0.000 0.551 295 N N 1.816 120.475 118.700 -0.070 0.000 2.398 295 N HA 0.250 4.990 4.740 -0.000 0.000 0.188 295 N C 1.809 177.281 175.510 -0.064 0.000 1.122 295 N CA 0.595 53.552 53.050 -0.156 0.000 0.866 295 N CB 0.028 38.169 38.487 -0.576 0.000 0.970 295 N HN 0.668 nan 8.380 nan 0.000 0.462 296 A N -0.174 122.650 122.820 0.008 0.000 2.337 296 A HA 0.150 4.470 4.320 -0.000 0.000 0.227 296 A C 1.510 179.153 177.584 0.099 0.000 1.259 296 A CA 0.224 52.293 52.037 0.053 0.000 0.870 296 A CB 0.136 19.174 19.000 0.063 0.000 0.927 296 A HN 0.048 nan 8.150 nan 0.000 0.497 297 T N -0.511 114.108 114.554 0.110 0.000 3.610 297 T HA 0.260 4.610 4.350 -0.000 0.000 0.209 297 T C 0.330 175.099 174.700 0.115 0.000 0.889 297 T CA 0.565 62.747 62.100 0.135 0.000 1.469 297 T CB 0.065 69.021 68.868 0.148 0.000 1.557 297 T HN 0.571 nan 8.240 nan 0.000 0.431 298 E N -0.295 119.966 120.200 0.101 0.000 2.308 298 E HA 0.501 4.851 4.350 -0.000 0.000 0.275 298 E C -1.987 174.721 176.600 0.179 0.000 0.890 298 E CA -0.752 55.720 56.400 0.119 0.000 0.754 298 E CB 1.479 31.220 29.700 0.068 0.000 1.207 298 E HN 0.168 nan 8.360 nan 0.000 0.426 299 F N 4.883 124.874 119.950 0.068 0.000 2.508 299 F HA 0.475 5.002 4.527 0.000 0.000 0.325 299 F C -0.648 175.264 175.800 0.187 0.000 1.090 299 F CA -0.781 57.271 58.000 0.087 0.000 0.945 299 F CB 1.171 40.227 39.000 0.092 0.000 1.156 299 F HN 0.602 nan 8.300 nan 0.000 0.463 300 L N 1.726 122.582 121.223 -0.611 0.000 2.546 300 L HA 0.320 4.660 4.340 -0.000 0.000 0.185 300 L C -0.219 176.274 176.870 -0.628 0.000 1.247 300 L CA 0.180 54.828 54.840 -0.319 0.000 0.848 300 L CB 0.115 42.106 42.059 -0.113 0.000 1.133 300 L HN 0.540 nan 8.230 nan 0.000 0.504 301 D N -1.833 118.056 120.400 -0.853 0.000 2.663 301 D HA 0.141 4.781 4.640 -0.000 0.000 0.233 301 D C -2.269 173.777 176.300 -0.424 0.000 1.240 301 D CA -1.072 52.625 54.000 -0.505 0.000 0.774 301 D CB 2.484 43.184 40.800 -0.166 0.000 1.443 301 D HN -0.139 nan 8.370 nan 0.000 0.441 302 P HA 0.050 nan 4.420 nan 0.000 0.226 302 P C 1.005 178.326 177.300 0.035 0.000 1.153 302 P CA 0.062 63.186 63.100 0.039 0.000 0.777 302 P CB 0.466 32.206 31.700 0.066 0.000 0.794 303 I N 0.340 120.821 120.570 -0.148 0.000 2.710 303 I HA -0.027 4.143 4.170 -0.000 0.000 0.286 303 I C 0.547 176.117 176.117 -0.912 0.000 1.181 303 I CA 0.148 60.799 61.300 -1.081 0.000 1.430 303 I CB -0.941 35.714 38.000 -2.242 0.000 1.367 303 I HN -0.059 nan 8.210 nan 0.000 0.577 304 F N 3.018 122.743 119.950 -0.374 0.000 2.748 304 F HA -0.294 4.233 4.527 -0.000 0.000 0.370 304 F C 1.210 176.845 175.800 -0.274 0.000 0.620 304 F CA 0.707 58.582 58.000 -0.210 0.000 1.233 304 F CB -2.656 36.299 39.000 -0.075 0.000 1.708 304 F HN 0.532 nan 8.300 nan 0.000 0.298 305 S N -0.641 114.954 115.700 -0.176 0.000 3.608 305 S HA -0.175 4.295 4.470 -0.000 0.000 0.382 305 S C 1.072 175.529 174.600 -0.238 0.000 0.945 305 S CA 0.802 58.889 58.200 -0.189 0.000 1.256 305 S CB -1.469 61.632 63.200 -0.165 0.000 0.913 305 S HN 1.142 nan 8.310 nan 0.000 0.518 306 S N -0.843 114.667 115.700 -0.318 0.000 2.524 306 S HA 0.328 4.798 4.470 -0.000 0.000 0.215 306 S C 1.941 176.463 174.600 -0.131 0.000 0.986 306 S CA 0.379 58.307 58.200 -0.452 0.000 0.911 306 S CB 0.269 62.851 63.200 -1.029 0.000 0.805 306 S HN 0.785 nan 8.310 nan 0.000 0.501 307 G N 2.448 111.275 108.800 0.045 0.000 2.480 307 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.216 307 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.216 307 G C 1.677 176.624 174.900 0.077 0.000 1.200 307 G CA 0.846 46.061 45.100 0.192 0.000 0.782 307 G HN 0.747 nan 8.290 nan 0.000 0.554 308 A N -0.065 122.736 122.820 -0.033 0.000 1.978 308 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 308 A C 2.506 180.073 177.584 -0.027 0.000 1.170 308 A CA 2.554 54.563 52.037 -0.047 0.000 0.636 308 A CB -0.775 18.149 19.000 -0.127 0.000 0.810 308 A HN 0.350 nan 8.150 nan 0.000 0.448 309 T N -0.997 113.502 114.554 -0.092 0.000 2.851 309 T HA 0.006 4.356 4.350 -0.000 0.000 0.262 309 T C 1.506 176.168 174.700 -0.062 0.000 1.043 309 T CA 1.161 63.192 62.100 -0.116 0.000 1.140 309 T CB -0.362 68.356 68.868 -0.250 0.000 0.872 309 T HN 0.359 nan 8.240 nan 0.000 0.446 310 F N 2.421 122.404 119.950 0.055 0.000 2.095 310 F HA 0.152 4.679 4.527 -0.000 0.000 0.298 310 F C 1.963 177.798 175.800 0.058 0.000 1.104 310 F CA -0.039 58.019 58.000 0.095 0.000 1.232 310 F CB -1.223 37.826 39.000 0.082 0.000 0.987 310 F HN 0.095 nan 8.300 nan 0.000 0.475 314 S N -0.073 115.656 115.700 0.049 0.000 2.371 314 S HA 0.128 4.598 4.470 -0.000 0.000 0.221 314 S C 2.193 176.928 174.600 0.224 0.000 1.036 314 S CA 0.994 59.295 58.200 0.168 0.000 0.965 314 S CB -0.662 62.675 63.200 0.228 0.000 0.845 314 S HN 0.350 nan 8.310 nan 0.000 0.475 315 G N 1.588 110.466 108.800 0.131 0.000 2.513 315 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 315 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 315 G C 1.663 176.600 174.900 0.062 0.000 1.160 315 G CA 1.416 46.581 45.100 0.109 0.000 0.767 315 G HN 0.593 nan 8.290 nan 0.000 0.571 316 S N 0.063 115.729 115.700 -0.057 0.000 2.354 316 S HA -0.147 4.323 4.470 -0.000 0.000 0.219 316 S C 2.475 177.062 174.600 -0.021 0.000 1.035 316 S CA 2.099 60.244 58.200 -0.092 0.000 1.037 316 S CB -0.269 62.763 63.200 -0.280 0.000 0.956 316 S HN 0.234 nan 8.310 nan 0.000 0.428 317 K N 0.921 121.323 120.400 0.004 0.000 2.063 317 K HA 0.062 4.382 4.320 -0.000 0.000 0.208 317 K C 2.119 178.820 176.600 0.169 0.000 1.048 317 K CA 1.400 57.724 56.287 0.061 0.000 0.928 317 K CB -1.368 31.191 32.500 0.099 0.000 0.713 317 K HN 0.449 nan 8.250 nan 0.000 0.442 318 G N -0.223 108.766 108.800 0.314 0.000 2.440 318 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 318 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 318 G C 1.670 176.635 174.900 0.109 0.000 1.154 318 G CA 1.221 46.459 45.100 0.231 0.000 0.767 318 G HN 0.453 nan 8.290 nan 0.000 0.552 319 G N 0.780 109.625 108.800 0.074 0.000 2.433 319 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 319 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 319 G C 1.843 176.722 174.900 -0.035 0.000 1.186 319 G CA 1.175 46.291 45.100 0.028 0.000 0.779 319 G HN 0.500 nan 8.290 nan 0.000 0.543 320 K N 0.092 120.462 120.400 -0.050 0.000 2.057 320 K HA 0.089 4.409 4.320 -0.000 0.000 0.207 320 K C 2.478 178.973 176.600 -0.175 0.000 1.049 320 K CA 0.732 56.964 56.287 -0.091 0.000 0.931 320 K CB -0.298 32.145 32.500 -0.094 0.000 0.714 320 K HN 0.249 nan 8.250 nan 0.000 0.440 321 L N 0.619 121.691 121.223 -0.252 0.000 2.017 321 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 321 L C 2.664 179.288 176.870 -0.411 0.000 1.073 321 L CA 1.139 55.660 54.840 -0.532 0.000 0.745 321 L CB -0.765 40.683 42.059 -1.019 0.000 0.894 321 L HN 0.226 nan 8.230 nan 0.000 0.432 322 A N -0.018 122.653 122.820 -0.248 0.000 1.892 322 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 322 A C 2.351 179.766 177.584 -0.281 0.000 1.188 322 A CA 2.150 53.947 52.037 -0.401 0.000 0.631 322 A CB -0.982 17.767 19.000 -0.419 0.000 0.822 322 A HN 0.215 nan 8.150 nan 0.000 0.447 323 V N -0.076 119.709 119.914 -0.215 0.000 2.407 323 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 323 V C 2.644 178.650 176.094 -0.146 0.000 1.055 323 V CA 2.313 64.498 62.300 -0.192 0.000 1.049 323 V CB -0.908 30.907 31.823 -0.013 0.000 0.662 323 V HN 0.669 nan 8.190 nan 0.000 0.455 324 Q N -1.169 118.550 119.800 -0.135 0.000 2.124 324 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 324 Q C 2.146 178.099 176.000 -0.078 0.000 0.977 324 Q CA 2.037 57.773 55.803 -0.112 0.000 0.850 324 Q CB -0.309 28.323 28.738 -0.176 0.000 0.901 324 Q HN 0.676 nan 8.270 nan 0.000 0.429 325 F N 1.494 121.309 119.950 -0.226 0.000 2.051 325 F HA -0.207 4.320 4.527 -0.000 0.000 0.296 325 F C 1.769 177.475 175.800 -0.157 0.000 1.122 325 F CA 1.431 59.343 58.000 -0.146 0.000 1.201 325 F CB -0.324 38.584 39.000 -0.152 0.000 0.978 325 F HN -0.064 nan 8.300 nan 0.000 0.472 326 L N 0.228 121.238 121.223 -0.355 0.000 2.127 326 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 326 L C 2.265 178.962 176.870 -0.289 0.000 1.089 326 L CA 1.519 56.033 54.840 -0.543 0.000 0.757 326 L CB -0.806 40.605 42.059 -1.078 0.000 0.899 326 L HN 0.090 nan 8.230 nan 0.000 0.434 327 K N -0.069 120.253 120.400 -0.129 0.000 2.504 327 K HA 0.008 4.328 4.320 -0.000 0.000 0.195 327 K C 1.410 177.992 176.600 -0.031 0.000 1.036 327 K CA 0.648 56.976 56.287 0.069 0.000 0.984 327 K CB -0.008 32.544 32.500 0.087 0.000 0.788 327 K HN 0.470 nan 8.250 nan 0.000 0.488 328 G N 1.409 110.124 108.800 -0.143 0.000 2.175 328 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 328 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 328 G C -0.219 174.629 174.900 -0.086 0.000 0.982 328 G CA 0.065 45.082 45.100 -0.138 0.000 0.641 328 G HN 0.396 nan 8.290 nan 0.000 0.527 329 E N 0.383 120.542 120.200 -0.068 0.000 2.409 329 E HA 0.436 4.786 4.350 -0.000 0.000 0.257 329 E C 0.259 176.843 176.600 -0.028 0.000 1.150 329 E CA -0.280 56.093 56.400 -0.046 0.000 0.942 329 E CB 0.492 30.160 29.700 -0.053 0.000 0.979 329 E HN 0.273 nan 8.360 nan 0.000 0.447 330 E N 0.748 120.931 120.200 -0.028 0.000 2.290 330 E HA 0.141 4.491 4.350 -0.000 0.000 0.277 330 E C -1.475 175.083 176.600 -0.069 0.000 1.035 330 E CA -0.167 56.224 56.400 -0.014 0.000 0.873 330 E CB 0.740 30.430 29.700 -0.016 0.000 1.029 330 E HN 0.127 nan 8.360 nan 0.000 0.419 331 V N 5.200 125.072 119.914 -0.071 0.000 2.459 331 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 331 V C -0.103 175.818 176.094 -0.288 0.000 1.029 331 V CA -0.995 61.121 62.300 -0.306 0.000 0.874 331 V CB 1.680 33.146 31.823 -0.596 0.000 0.985 331 V HN 0.624 nan 8.190 nan 0.000 0.438 332 N N 3.363 121.863 118.700 -0.332 0.000 2.949 332 N HA 0.172 4.912 4.740 -0.000 0.000 0.243 332 N C 0.503 175.837 175.510 -0.294 0.000 1.113 332 N CA -0.388 52.539 53.050 -0.205 0.000 0.980 332 N CB 0.245 38.661 38.487 -0.118 0.000 1.256 332 N HN 0.702 nan 8.380 nan 0.000 0.508 333 W N 0.928 122.053 121.300 -0.292 0.000 2.392 333 W HA -0.080 4.580 4.660 -0.000 0.000 0.279 333 W C 2.019 178.298 176.519 -0.400 0.000 1.225 333 W CA 0.298 57.332 57.345 -0.519 0.000 1.233 333 W CB 0.199 28.908 29.460 -1.251 0.000 1.122 333 W HN 0.478 nan 8.180 nan 0.000 0.561 334 E N 0.825 120.989 120.200 -0.060 0.000 2.107 334 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 334 E C 2.005 178.652 176.600 0.079 0.000 0.982 334 E CA 1.450 57.890 56.400 0.066 0.000 0.809 334 E CB -0.157 29.616 29.700 0.123 0.000 0.756 334 E HN 0.140 nan 8.360 nan 0.000 0.459 335 K N -0.317 120.103 120.400 0.033 0.000 2.078 335 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 335 K C 1.016 177.642 176.600 0.043 0.000 1.043 335 K CA 1.211 57.521 56.287 0.038 0.000 0.960 335 K CB 0.087 32.593 32.500 0.010 0.000 0.761 335 K HN 0.034 nan 8.250 nan 0.000 0.448 336 D N -0.403 119.989 120.400 -0.014 0.000 2.323 336 D HA -0.040 4.600 4.640 -0.000 0.000 0.209 336 D C 1.242 177.568 176.300 0.043 0.000 0.973 336 D CA 0.579 54.555 54.000 -0.040 0.000 0.874 336 D CB 0.255 40.964 40.800 -0.152 0.000 0.930 336 D HN 0.131 nan 8.370 nan 0.000 0.521 337 F N 0.603 120.529 119.950 -0.041 0.000 2.478 337 F HA -0.017 4.510 4.527 0.000 0.000 0.260 337 F C 2.161 178.045 175.800 0.141 0.000 0.974 337 F CA 0.210 58.250 58.000 0.066 0.000 1.075 337 F CB -0.549 38.533 39.000 0.136 0.000 1.165 337 F HN -0.325 nan 8.300 nan 0.000 0.692 338 V N 1.174 121.280 119.914 0.319 0.000 2.250 338 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 338 V C 2.234 178.391 176.094 0.105 0.000 1.060 338 V CA 2.564 64.989 62.300 0.208 0.000 1.030 338 V CB -0.926 31.067 31.823 0.283 0.000 0.643 338 V HN 0.425 nan 8.190 nan 0.000 0.445 339 E N -0.962 119.312 120.200 0.123 0.000 2.051 339 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 339 E C 1.341 178.023 176.600 0.136 0.000 0.991 339 E CA 1.014 57.482 56.400 0.114 0.000 0.799 339 E CB -0.171 29.595 29.700 0.110 0.000 0.748 339 E HN 0.782 nan 8.360 nan 0.000 0.449 344 G N 1.628 110.253 108.800 -0.292 0.000 2.408 344 G HA2 0.018 3.978 3.960 -0.000 0.000 0.213 344 G HA3 0.018 3.978 3.960 -0.000 0.000 0.213 344 G C 1.267 176.083 174.900 -0.140 0.000 1.177 344 G CA 0.834 45.613 45.100 -0.534 0.000 0.802 344 G HN 0.258 nan 8.290 nan 0.000 0.533 345 I N 2.028 122.458 120.570 -0.233 0.000 2.163 345 I HA -0.139 4.031 4.170 -0.000 0.000 0.243 345 I C 2.161 178.215 176.117 -0.106 0.000 1.085 345 I CA 1.443 62.558 61.300 -0.308 0.000 1.347 345 I CB -0.787 36.974 38.000 -0.398 0.000 1.044 345 I HN 0.115 nan 8.210 nan 0.000 0.408 346 D N 0.280 120.607 120.400 -0.121 0.000 2.178 346 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 346 D C 2.152 178.239 176.300 -0.354 0.000 0.980 346 D CA 1.195 55.148 54.000 -0.078 0.000 0.842 346 D CB -0.194 40.633 40.800 0.044 0.000 0.948 346 D HN 0.286 nan 8.370 nan 0.000 0.472 347 T N 0.490 114.641 114.554 -0.672 0.000 2.595 347 T HA -0.156 4.194 4.350 -0.000 0.000 0.264 347 T C 1.758 176.241 174.700 -0.360 0.000 1.058 347 T CA 0.880 62.401 62.100 -0.965 0.000 1.166 347 T CB -0.531 67.862 68.868 -0.790 0.000 0.863 347 T HN 0.048 nan 8.240 nan 0.000 0.415 348 F N 1.520 121.391 119.950 -0.132 0.000 2.126 348 F HA -0.075 4.452 4.527 0.000 0.000 0.299 348 F C 2.563 178.490 175.800 0.212 0.000 1.096 348 F CA 1.206 59.237 58.000 0.052 0.000 1.255 348 F CB -0.515 38.562 39.000 0.128 0.000 0.997 348 F HN 0.049 nan 8.300 nan 0.000 0.479 349 R N 0.131 120.840 120.500 0.349 0.000 2.096 349 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 349 R C 2.309 178.855 176.300 0.411 0.000 1.139 349 R CA 2.095 58.452 56.100 0.428 0.000 0.952 349 R CB -0.678 29.766 30.300 0.240 0.000 0.854 349 R HN 0.158 nan 8.270 nan 0.000 0.436 350 S N -0.010 115.865 115.700 0.291 0.000 2.374 350 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 350 S C 1.556 176.279 174.600 0.205 0.000 1.037 350 S CA 1.625 59.979 58.200 0.257 0.000 1.024 350 S CB -0.325 63.099 63.200 0.372 0.000 0.861 350 S HN 0.326 nan 8.310 nan 0.000 0.456 351 F N 1.004 121.045 119.950 0.152 0.000 2.206 351 F HA -0.012 4.515 4.527 0.000 0.000 0.298 351 F C 2.278 178.349 175.800 0.452 0.000 1.090 351 F CA 0.372 58.468 58.000 0.160 0.000 1.323 351 F CB -0.662 38.263 39.000 -0.124 0.000 1.028 351 F HN -0.008 nan 8.300 nan 0.000 0.492 352 V N -0.846 119.462 119.914 0.657 0.000 2.332 352 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 352 V C 2.292 178.690 176.094 0.508 0.000 1.055 352 V CA 2.390 64.987 62.300 0.494 0.000 1.038 352 V CB -1.179 30.789 31.823 0.241 0.000 0.651 352 V HN 0.335 nan 8.190 nan 0.000 0.450 353 T N 0.339 115.195 114.554 0.504 0.000 2.737 353 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 353 T C 1.945 176.783 174.700 0.229 0.000 1.038 353 T CA 1.585 63.935 62.100 0.416 0.000 1.144 353 T CB -0.691 68.358 68.868 0.302 0.000 0.866 353 T HN 0.633 nan 8.240 nan 0.000 0.434 354 G N 0.514 109.388 108.800 0.123 0.000 2.469 354 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 354 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 354 G C 1.470 176.341 174.900 -0.048 0.000 1.150 354 G CA 0.687 45.767 45.100 -0.034 0.000 0.763 354 G HN 0.593 nan 8.290 nan 0.000 0.561 355 W N 0.350 121.583 121.300 -0.112 0.000 2.358 355 W HA -0.096 4.564 4.660 0.000 0.000 0.303 355 W C 1.571 177.806 176.519 -0.473 0.000 1.208 355 W CA 1.065 58.214 57.345 -0.325 0.000 1.274 355 W CB -0.155 29.040 29.460 -0.442 0.000 1.138 355 W HN 0.343 nan 8.180 nan 0.000 0.515 356 Y N 1.031 121.317 120.300 -0.024 0.000 2.490 356 Y HA -0.048 4.502 4.550 -0.000 0.000 0.281 356 Y C 1.682 177.503 175.900 -0.132 0.000 1.174 356 Y CA 1.386 59.441 58.100 -0.076 0.000 1.295 356 Y CB -0.440 38.101 38.460 0.135 0.000 1.062 356 Y HN 0.027 nan 8.280 nan 0.000 0.522 357 D N -2.298 118.067 120.400 -0.059 0.000 2.469 357 D HA 0.208 4.848 4.640 -0.000 0.000 0.215 357 D C 1.731 177.941 176.300 -0.149 0.000 1.154 357 D CA 0.561 54.529 54.000 -0.053 0.000 0.832 357 D CB 0.238 41.044 40.800 0.009 0.000 1.008 357 D HN 0.222 nan 8.370 nan 0.000 0.506 358 G N 0.455 109.066 108.800 -0.314 0.000 2.268 358 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.240 358 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.240 358 G C 1.365 176.126 174.900 -0.231 0.000 1.010 358 G CA 1.090 46.010 45.100 -0.300 0.000 0.618 358 G HN 0.621 nan 8.290 nan 0.000 0.516 359 T N -0.737 113.693 114.554 -0.206 0.000 2.737 359 T HA 0.064 4.414 4.350 -0.000 0.000 0.265 359 T C 2.295 176.863 174.700 -0.221 0.000 1.038 359 T CA 1.897 63.894 62.100 -0.171 0.000 1.144 359 T CB -0.201 68.573 68.868 -0.157 0.000 0.866 359 T HN 0.750 nan 8.240 nan 0.000 0.434 360 L N 1.358 122.389 121.223 -0.320 0.000 2.083 360 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 360 L C 2.502 179.026 176.870 -0.576 0.000 1.083 360 L CA 1.641 56.188 54.840 -0.488 0.000 0.752 360 L CB -1.084 40.699 42.059 -0.460 0.000 0.899 360 L HN 0.483 nan 8.230 nan 0.000 0.433 361 H N -1.278 117.497 119.070 -0.492 0.000 2.319 361 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 361 H C 2.119 177.422 175.328 -0.042 0.000 1.092 361 H CA 0.790 56.698 56.048 -0.233 0.000 1.302 361 H CB 0.011 29.722 29.762 -0.084 0.000 1.373 361 H HN 0.513 nan 8.280 nan 0.000 0.497 362 A N 0.780 123.643 122.820 0.071 0.000 1.940 362 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 362 A C 2.637 180.258 177.584 0.061 0.000 1.176 362 A CA 1.709 53.792 52.037 0.076 0.000 0.631 362 A CB -0.759 18.254 19.000 0.022 0.000 0.814 362 A HN 0.206 nan 8.150 nan 0.000 0.446 363 V N -1.086 118.821 119.914 -0.011 0.000 2.379 363 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 363 V C 2.314 178.504 176.094 0.159 0.000 1.044 363 V CA 1.528 63.865 62.300 0.061 0.000 1.036 363 V CB -0.955 30.895 31.823 0.046 0.000 0.664 363 V HN 0.512 nan 8.190 nan 0.000 0.453 364 F N -0.005 119.832 119.950 -0.187 0.000 2.134 364 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 364 F C 1.828 177.325 175.800 -0.505 0.000 1.097 364 F CA 1.074 58.797 58.000 -0.461 0.000 1.264 364 F CB -0.925 37.452 39.000 -1.038 0.000 1.001 364 F HN 0.217 nan 8.300 nan 0.000 0.479 365 F N -0.387 119.721 119.950 0.264 0.000 2.684 365 F HA 0.489 5.016 4.527 -0.000 0.000 0.298 365 F C 0.990 176.850 175.800 0.100 0.000 1.120 365 F CA -0.927 57.161 58.000 0.148 0.000 1.332 365 F CB -1.232 37.830 39.000 0.103 0.000 0.986 365 F HN -0.206 nan 8.300 nan 0.000 0.524 366 A N 1.039 123.978 122.820 0.198 0.000 2.498 366 A HA 0.105 4.425 4.320 -0.000 0.000 0.239 366 A C 0.732 178.387 177.584 0.119 0.000 1.068 366 A CA -0.352 51.770 52.037 0.141 0.000 0.766 366 A CB 0.121 19.191 19.000 0.116 0.000 1.003 366 A HN 0.324 nan 8.150 nan 0.000 0.497 367 K N 2.110 122.566 120.400 0.093 0.000 2.401 367 K HA 0.009 4.329 4.320 -0.000 0.000 0.278 367 K C -0.209 176.422 176.600 0.052 0.000 1.018 367 K CA 0.150 56.478 56.287 0.068 0.000 0.981 367 K CB -0.001 32.531 32.500 0.054 0.000 0.933 367 K HN 0.812 nan 8.250 nan 0.000 0.477 368 N N 2.212 120.935 118.700 0.037 0.000 2.696 368 N HA -0.119 4.621 4.740 -0.000 0.000 0.256 368 N C -2.423 173.100 175.510 0.022 0.000 1.031 368 N CA 0.420 53.482 53.050 0.020 0.000 0.730 368 N CB -1.452 37.044 38.487 0.015 0.000 0.894 368 N HN 0.584 nan 8.380 nan 0.000 0.544 369 P HA -0.024 nan 4.420 nan 0.000 0.266 369 P C 0.127 177.424 177.300 -0.004 0.000 1.195 369 P CA 0.274 63.397 63.100 0.038 0.000 0.768 369 P CB 0.752 32.470 31.700 0.030 0.000 0.838 370 D N 4.090 124.479 120.400 -0.018 0.000 2.434 370 D HA -0.013 4.627 4.640 -0.000 0.000 0.252 370 D C -1.121 175.113 176.300 -0.110 0.000 1.185 370 D CA -1.447 52.465 54.000 -0.146 0.000 0.886 370 D CB 0.859 41.374 40.800 -0.476 0.000 1.148 370 D HN 0.196 nan 8.370 nan 0.000 0.483 371 P HA -0.127 nan 4.420 nan 0.000 0.218 371 P C 0.696 177.986 177.300 -0.017 0.000 1.149 371 P CA 0.755 63.825 63.100 -0.050 0.000 0.817 371 P CB 0.546 32.221 31.700 -0.042 0.000 0.785 372 D N -0.494 119.883 120.400 -0.038 0.000 2.097 372 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 372 D C 2.075 178.446 176.300 0.118 0.000 0.984 372 D CA 1.152 55.179 54.000 0.045 0.000 0.826 372 D CB -1.013 39.812 40.800 0.041 0.000 0.973 372 D HN 0.419 nan 8.370 nan 0.000 0.460 373 H N 0.415 119.527 119.070 0.070 0.000 2.353 373 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 373 H C 2.092 177.333 175.328 -0.144 0.000 1.103 373 H CA 1.241 57.300 56.048 0.018 0.000 1.293 373 H CB 0.201 30.063 29.762 0.167 0.000 1.372 373 H HN -0.024 nan 8.280 nan 0.000 0.501 374 K N 1.275 121.739 120.400 0.106 0.000 2.063 374 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 374 K C 0.909 177.599 176.600 0.151 0.000 1.048 374 K CA 0.738 57.103 56.287 0.131 0.000 0.928 374 K CB 0.120 32.606 32.500 -0.023 0.000 0.713 374 K HN 0.106 nan 8.250 nan 0.000 0.442 378 C N 1.343 120.637 119.300 -0.010 0.000 2.401 378 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 378 C C 3.001 178.064 174.990 0.122 0.000 1.233 378 C CA 2.418 61.533 59.018 0.162 0.000 1.753 378 C CB -0.694 27.235 27.740 0.316 0.000 2.029 378 C HN 0.571 nan 8.230 nan 0.000 0.478 379 S N -0.337 115.406 115.700 0.071 0.000 2.428 379 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 379 S C 1.722 176.316 174.600 -0.011 0.000 1.014 379 S CA 1.267 59.526 58.200 0.098 0.000 0.957 379 S CB -0.122 63.169 63.200 0.151 0.000 0.784 379 S HN 0.571 nan 8.310 nan 0.000 0.499 380 V N 2.285 122.065 119.914 -0.223 0.000 2.270 380 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 380 V C 2.147 177.978 176.094 -0.438 0.000 1.043 380 V CA 1.491 63.478 62.300 -0.521 0.000 1.014 380 V CB -0.673 30.575 31.823 -0.958 0.000 0.645 380 V HN 0.448 nan 8.190 nan 0.000 0.447 381 L N 0.225 121.257 121.223 -0.318 0.000 2.187 381 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 381 L C 2.495 179.382 176.870 0.028 0.000 1.100 381 L CA 1.499 56.288 54.840 -0.085 0.000 0.765 381 L CB -0.723 41.336 42.059 -0.000 0.000 0.904 381 L HN 0.395 nan 8.230 nan 0.000 0.437 382 A N -0.768 122.030 122.820 -0.038 0.000 2.167 382 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 382 A C 1.807 179.270 177.584 -0.201 0.000 1.151 382 A CA 1.006 52.879 52.037 -0.274 0.000 0.735 382 A CB -0.177 18.714 19.000 -0.181 0.000 0.802 382 A HN 0.534 nan 8.150 nan 0.000 0.467 383 G N -2.676 106.040 108.800 -0.139 0.000 2.192 383 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.193 383 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.193 383 G C 0.034 174.717 174.900 -0.362 0.000 0.999 383 G CA 0.012 44.965 45.100 -0.246 0.000 0.659 383 G HN 0.385 nan 8.290 nan 0.000 0.503 384 Y N 1.739 122.009 120.300 -0.051 0.000 2.735 384 Y HA 0.385 4.935 4.550 -0.000 0.000 0.354 384 Y C 1.753 177.585 175.900 -0.113 0.000 1.288 384 Y CA 0.264 58.401 58.100 0.060 0.000 1.836 384 Y CB 0.348 38.859 38.460 0.085 0.000 1.920 384 Y HN 0.329 nan 8.280 nan 0.000 0.438 385 V N -3.086 116.586 119.914 -0.403 0.000 3.421 385 V HA 0.082 4.202 4.120 -0.000 0.000 0.316 385 V C 0.637 176.352 176.094 -0.632 0.000 1.347 385 V CA -0.130 61.766 62.300 -0.674 0.000 1.183 385 V CB -0.376 30.812 31.823 -1.059 0.000 1.092 385 V HN 0.659 nan 8.190 nan 0.000 0.433 386 W N 0.105 121.401 121.300 -0.006 0.000 3.005 386 W HA 0.412 5.072 4.660 -0.000 0.000 0.374 386 W C 0.206 176.773 176.519 0.080 0.000 1.076 386 W CA -0.594 56.761 57.345 0.018 0.000 1.794 386 W CB 0.537 30.017 29.460 0.033 0.000 1.113 386 W HN 0.327 nan 8.180 nan 0.000 0.584 387 D N 1.621 122.170 120.400 0.248 0.000 2.441 387 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 387 D C 1.170 177.575 176.300 0.175 0.000 1.156 387 D CA 0.285 54.424 54.000 0.231 0.000 0.896 387 D CB 0.880 41.836 40.800 0.259 0.000 1.028 387 D HN -0.196 nan 8.370 nan 0.000 0.509 388 K N 2.491 122.986 120.400 0.158 0.000 2.555 388 K HA -0.027 4.293 4.320 -0.000 0.000 0.193 388 K C 0.652 177.325 176.600 0.123 0.000 1.032 388 K CA 0.130 56.489 56.287 0.119 0.000 1.004 388 K CB 0.196 32.760 32.500 0.105 0.000 0.804 388 K HN 0.321 nan 8.250 nan 0.000 0.496 389 N N 1.269 120.077 118.700 0.181 0.000 2.409 389 N HA -0.097 4.643 4.740 -0.000 0.000 0.179 389 N C 0.461 176.105 175.510 0.223 0.000 1.032 389 N CA 0.421 53.611 53.050 0.234 0.000 0.898 389 N CB -0.203 38.473 38.487 0.315 0.000 0.971 389 N HN 0.156 nan 8.380 nan 0.000 0.441 390 N N 1.738 120.526 118.700 0.146 0.000 2.401 390 N HA 0.114 4.854 4.740 -0.000 0.000 0.255 390 N C -1.937 173.508 175.510 -0.109 0.000 1.110 390 N CA -1.803 51.123 53.050 -0.205 0.000 0.949 390 N CB 1.326 39.783 38.487 -0.051 0.000 1.110 390 N HN -0.056 nan 8.380 nan 0.000 0.490 391 P HA -0.069 nan 4.420 nan 0.000 0.219 391 P C 0.828 178.064 177.300 -0.107 0.000 1.146 391 P CA 1.083 64.121 63.100 -0.103 0.000 0.808 391 P CB 0.019 31.641 31.700 -0.130 0.000 0.779 392 F N -1.275 118.597 119.950 -0.130 0.000 2.293 392 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 392 F C 2.167 178.010 175.800 0.071 0.000 1.086 392 F CA 0.977 58.967 58.000 -0.017 0.000 1.375 392 F CB -0.895 38.126 39.000 0.035 0.000 1.045 392 F HN -0.232 nan 8.300 nan 0.000 0.516 393 V N -0.735 119.270 119.914 0.152 0.000 2.331 393 V HA -0.174 3.946 4.120 -0.000 0.000 0.242 393 V C 2.355 178.529 176.094 0.134 0.000 1.034 393 V CA 1.426 63.793 62.300 0.113 0.000 1.027 393 V CB -0.557 31.277 31.823 0.019 0.000 0.667 393 V HN 0.054 nan 8.190 nan 0.000 0.457 394 K N 1.471 121.900 120.400 0.049 0.000 2.059 394 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 394 K C 1.512 178.074 176.600 -0.064 0.000 1.050 394 K CA 1.819 58.110 56.287 0.007 0.000 0.927 394 K CB -0.274 32.218 32.500 -0.013 0.000 0.714 394 K HN 0.410 nan 8.250 nan 0.000 0.447 395 K N -0.404 119.928 120.400 -0.113 0.000 2.699 395 K HA 0.081 4.401 4.320 -0.000 0.000 0.210 395 K C 0.746 177.202 176.600 -0.242 0.000 1.076 395 K CA 0.147 56.309 56.287 -0.207 0.000 1.109 395 K CB 0.166 32.528 32.500 -0.230 0.000 0.862 395 K HN 0.434 nan 8.250 nan 0.000 0.470 396 H N 0.099 119.107 119.070 -0.103 0.000 2.352 396 H HA -0.164 4.392 4.556 0.000 0.000 0.299 396 H C 1.204 176.447 175.328 -0.141 0.000 1.097 396 H CA 2.088 58.087 56.048 -0.082 0.000 1.311 396 H CB -0.396 29.396 29.762 0.051 0.000 1.377 396 H HN 0.229 nan 8.280 nan 0.000 0.504 397 N N -0.815 117.639 118.700 -0.409 0.000 2.434 397 N HA 0.009 4.749 4.740 -0.000 0.000 0.196 397 N C 0.584 175.983 175.510 -0.185 0.000 1.183 397 N CA 0.922 53.854 53.050 -0.196 0.000 0.849 397 N CB 0.298 38.659 38.487 -0.210 0.000 0.992 397 N HN 0.446 nan 8.380 nan 0.000 0.460 398 T N -0.910 113.510 114.554 -0.222 0.000 3.098 398 T HA 0.269 4.619 4.350 -0.000 0.000 0.256 398 T C 1.100 175.658 174.700 -0.237 0.000 0.921 398 T CA -0.412 61.568 62.100 -0.201 0.000 0.916 398 T CB 0.027 68.781 68.868 -0.189 0.000 1.246 398 T HN 0.167 nan 8.240 nan 0.000 0.511 399 I N 1.589 121.971 120.570 -0.313 0.000 2.394 399 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 399 I C 1.743 177.633 176.117 -0.378 0.000 1.136 399 I CA 1.162 62.212 61.300 -0.416 0.000 1.425 399 I CB 0.051 37.647 38.000 -0.672 0.000 1.079 399 I HN 0.224 nan 8.210 nan 0.000 0.425 400 L N 0.212 121.231 121.223 -0.340 0.000 2.027 400 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 400 L C 2.501 179.251 176.870 -0.199 0.000 1.074 400 L CA 1.437 56.107 54.840 -0.283 0.000 0.745 400 L CB -0.726 41.133 42.059 -0.332 0.000 0.898 400 L HN 0.099 nan 8.230 nan 0.000 0.433 401 K N -0.453 119.843 120.400 -0.174 0.000 2.057 401 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 401 K C 2.132 178.661 176.600 -0.118 0.000 1.049 401 K CA 1.798 58.009 56.287 -0.127 0.000 0.931 401 K CB -0.355 32.080 32.500 -0.108 0.000 0.714 401 K HN 0.228 nan 8.250 nan 0.000 0.440 402 T N 2.041 116.510 114.554 -0.142 0.000 2.674 402 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 402 T C 1.764 176.393 174.700 -0.119 0.000 1.039 402 T CA 0.891 62.913 62.100 -0.129 0.000 1.150 402 T CB -0.154 68.620 68.868 -0.156 0.000 0.864 402 T HN 0.089 nan 8.240 nan 0.000 0.427 403 L N 0.701 121.830 121.223 -0.156 0.000 2.017 403 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 403 L C 3.040 179.876 176.870 -0.056 0.000 1.073 403 L CA 1.830 56.599 54.840 -0.117 0.000 0.745 403 L CB -1.073 40.890 42.059 -0.160 0.000 0.894 403 L HN 0.288 nan 8.230 nan 0.000 0.432 404 A N 0.138 122.916 122.820 -0.070 0.000 1.908 404 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 404 A C 2.268 179.835 177.584 -0.029 0.000 1.181 404 A CA 2.240 54.251 52.037 -0.044 0.000 0.627 404 A CB -0.454 18.506 19.000 -0.067 0.000 0.818 404 A HN 0.310 nan 8.150 nan 0.000 0.445 405 K N -0.107 120.267 120.400 -0.043 0.000 2.026 405 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 405 K C 1.645 178.234 176.600 -0.018 0.000 1.048 405 K CA 1.864 58.132 56.287 -0.032 0.000 0.929 405 K CB -0.805 31.669 32.500 -0.043 0.000 0.713 405 K HN 0.166 nan 8.250 nan 0.000 0.439 406 V N 1.195 121.097 119.914 -0.019 0.000 2.380 406 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 406 V C 2.280 178.385 176.094 0.019 0.000 1.063 406 V CA 2.035 64.335 62.300 0.001 0.000 1.055 406 V CB -0.426 31.402 31.823 0.007 0.000 0.657 406 V HN 0.324 nan 8.190 nan 0.000 0.455 407 I N -0.973 119.611 120.570 0.023 0.000 2.202 407 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 407 I C 1.847 177.981 176.117 0.029 0.000 1.091 407 I CA 0.846 62.169 61.300 0.038 0.000 1.368 407 I CB -0.235 37.793 38.000 0.046 0.000 1.058 407 I HN 0.427 nan 8.210 nan 0.000 0.410 411 E N 0.857 121.070 120.200 0.022 0.000 2.042 411 E HA 0.255 4.605 4.350 -0.000 0.000 0.189 411 E C 1.730 178.340 176.600 0.016 0.000 0.974 411 E CA 0.738 57.151 56.400 0.021 0.000 0.806 411 E CB -0.043 29.672 29.700 0.025 0.000 0.769 411 E HN 0.575 nan 8.360 nan 0.000 0.451 412 E N 0.000 120.208 120.200 0.013 0.000 2.725 412 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 412 E CA 0.000 56.406 56.400 0.010 0.000 0.976 412 E CB 0.000 29.704 29.700 0.007 0.000 0.812 412 E HN 0.000 nan 8.360 nan 0.000 0.440