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 2pby_1_B DATA FIRST_RESID 4 DATA SEQUENCE YNQEELVRFV EEAKQYARYG KVADYIPALG KANPNELSIA IYTPDDEVVS DATA SEQUENCE AGDVTVKVTL QSISKIIALA LVLIDRGEDE VFHKVGMEPX XXXXXXXXXX DATA SEQUENCE XXXXAKPLNP MINAGALVVT SMIQGGSVSE RLERLLAFVR RLAGNERISY DATA SEQUENCE SDEVARSEFE TAFLNRSLCY FLKQHRIIDE DVEELMELYT KQCAIEMTCI DATA SEQUENCE DLARIGLVLA LDGRDPHSSE PLMPLDVARI CKTFMVTCGM YNSSGEFAIK DATA SEQUENCE VGIPAKSGVS GGILAAVPGR CGIGVFGPAL DDKGNSLTGV KLLERLSKTY DATA SEQUENCE SLSIF 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.885 175.900 -0.025 0.000 1.272 4 Y CA 0.000 58.025 58.100 -0.126 0.000 1.940 4 Y CB 0.000 38.275 38.460 -0.309 0.000 1.050 5 N N 1.928 120.716 118.700 0.147 0.000 2.487 5 N HA 0.204 4.945 4.740 0.001 0.000 0.292 5 N C 0.695 176.220 175.510 0.025 0.000 1.108 5 N CA -0.614 52.474 53.050 0.062 0.000 0.956 5 N CB 2.148 40.655 38.487 0.033 0.000 1.176 5 N HN 0.825 nan 8.380 nan 0.000 0.484 6 Q N 0.512 120.311 119.800 -0.002 0.000 2.119 6 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 6 Q C 1.305 177.279 176.000 -0.044 0.000 0.972 6 Q CA 1.526 57.317 55.803 -0.020 0.000 0.847 6 Q CB -0.062 28.663 28.738 -0.021 0.000 0.903 6 Q HN 0.703 nan 8.270 nan 0.000 0.433 7 E N 0.479 120.648 120.200 -0.051 0.000 2.107 7 E HA -0.190 4.160 4.350 0.001 0.000 0.191 7 E C 1.713 178.236 176.600 -0.128 0.000 0.982 7 E CA 1.063 57.423 56.400 -0.067 0.000 0.809 7 E CB -0.015 29.655 29.700 -0.050 0.000 0.756 7 E HN 0.644 nan 8.360 nan 0.000 0.459 8 E N 0.186 120.275 120.200 -0.185 0.000 2.038 8 E HA -0.218 4.133 4.350 0.001 0.000 0.195 8 E C 2.254 178.503 176.600 -0.585 0.000 1.000 8 E CA 1.062 57.215 56.400 -0.412 0.000 0.803 8 E CB -0.146 29.318 29.700 -0.394 0.000 0.750 8 E HN 0.094 nan 8.360 nan 0.000 0.448 9 L N 0.704 121.740 121.223 -0.313 0.000 1.997 9 L HA -0.235 4.106 4.340 0.001 0.000 0.216 9 L C 2.440 179.285 176.870 -0.042 0.000 1.074 9 L CA 1.584 56.356 54.840 -0.114 0.000 0.763 9 L CB -0.816 41.242 42.059 -0.002 0.000 0.890 9 L HN 0.112 nan 8.230 nan 0.000 0.434 10 V N -0.377 119.505 119.914 -0.052 0.000 2.380 10 V HA -0.345 3.775 4.120 0.001 0.000 0.251 10 V C 2.681 178.783 176.094 0.015 0.000 1.063 10 V CA 2.218 64.514 62.300 -0.007 0.000 1.055 10 V CB -0.721 31.092 31.823 -0.017 0.000 0.657 10 V HN 0.476 nan 8.190 nan 0.000 0.455 11 R N -1.297 119.178 120.500 -0.041 0.000 2.090 11 R HA -0.043 4.298 4.340 0.001 0.000 0.228 11 R C 2.286 178.711 176.300 0.208 0.000 1.110 11 R CA 1.207 57.325 56.100 0.031 0.000 0.973 11 R CB -0.357 29.926 30.300 -0.029 0.000 0.869 11 R HN 0.394 nan 8.270 nan 0.000 0.440 12 F N 0.762 120.757 119.950 0.075 0.000 2.095 12 F HA -0.182 4.345 4.527 0.001 0.000 0.298 12 F C 2.423 178.276 175.800 0.088 0.000 1.104 12 F CA 0.597 58.649 58.000 0.087 0.000 1.232 12 F CB -1.161 37.901 39.000 0.102 0.000 0.987 12 F HN -0.234 nan 8.300 nan 0.000 0.475 13 V N 0.303 120.377 119.914 0.265 0.000 2.287 13 V HA -0.287 3.833 4.120 0.001 0.000 0.248 13 V C 2.173 178.356 176.094 0.148 0.000 1.053 13 V CA 2.095 64.499 62.300 0.174 0.000 1.027 13 V CB -0.793 31.103 31.823 0.121 0.000 0.646 13 V HN 0.319 nan 8.190 nan 0.000 0.447 14 E N -0.050 120.227 120.200 0.128 0.000 2.085 14 E HA -0.291 4.060 4.350 0.001 0.000 0.194 14 E C 2.236 178.907 176.600 0.118 0.000 0.994 14 E CA 1.495 57.956 56.400 0.101 0.000 0.801 14 E CB -0.213 29.533 29.700 0.076 0.000 0.743 14 E HN 0.738 nan 8.360 nan 0.000 0.453 15 E N 0.972 121.268 120.200 0.160 0.000 2.038 15 E HA -0.236 4.114 4.350 0.001 0.000 0.195 15 E C 2.139 178.871 176.600 0.220 0.000 1.000 15 E CA 1.174 57.677 56.400 0.172 0.000 0.803 15 E CB -0.127 29.698 29.700 0.208 0.000 0.750 15 E HN 0.225 nan 8.360 nan 0.000 0.448 16 A N 1.265 124.231 122.820 0.244 0.000 1.933 16 A HA -0.190 4.130 4.320 0.001 0.000 0.218 16 A C 2.049 179.816 177.584 0.305 0.000 1.175 16 A CA 1.606 53.826 52.037 0.304 0.000 0.628 16 A CB -0.426 18.687 19.000 0.188 0.000 0.814 16 A HN 0.186 nan 8.150 nan 0.000 0.444 17 K N 0.007 120.519 120.400 0.188 0.000 2.281 17 K HA -0.209 4.112 4.320 0.001 0.000 0.203 17 K C 2.205 178.860 176.600 0.093 0.000 1.046 17 K CA 1.404 57.771 56.287 0.132 0.000 0.938 17 K CB -0.166 32.386 32.500 0.087 0.000 0.737 17 K HN 0.883 nan 8.250 nan 0.000 0.458 18 Q N -0.368 119.465 119.800 0.055 0.000 2.364 18 Q HA -0.171 4.170 4.340 0.001 0.000 0.207 18 Q C 0.942 176.856 176.000 -0.143 0.000 0.970 18 Q CA 1.347 57.100 55.803 -0.083 0.000 0.888 18 Q CB -0.273 28.381 28.738 -0.140 0.000 0.951 18 Q HN 0.421 nan 8.270 nan 0.000 0.469 19 Y N 0.807 121.181 120.300 0.124 0.000 2.544 19 Y HA 0.179 4.730 4.550 0.001 0.000 0.286 19 Y C 2.556 178.520 175.900 0.108 0.000 1.141 19 Y CA 0.428 58.668 58.100 0.233 0.000 1.299 19 Y CB -0.182 38.410 38.460 0.220 0.000 1.030 19 Y HN 0.275 nan 8.280 nan 0.000 0.543 20 A N 1.357 124.260 122.820 0.139 0.000 1.940 20 A HA -0.265 4.055 4.320 0.001 0.000 0.219 20 A C 2.353 179.930 177.584 -0.012 0.000 1.176 20 A CA 1.978 54.059 52.037 0.074 0.000 0.631 20 A CB -0.646 18.381 19.000 0.044 0.000 0.814 20 A HN 0.589 nan 8.150 nan 0.000 0.446 21 R N -1.813 118.583 120.500 -0.173 0.000 2.193 21 R HA -0.141 4.199 4.340 0.001 0.000 0.229 21 R C 0.966 177.108 176.300 -0.264 0.000 1.110 21 R CA 1.723 57.653 56.100 -0.283 0.000 0.988 21 R CB -0.588 29.444 30.300 -0.446 0.000 0.871 21 R HN 0.549 nan 8.270 nan 0.000 0.458 22 Y N 0.892 121.240 120.300 0.080 0.000 2.466 22 Y HA 0.388 4.938 4.550 0.001 0.000 0.272 22 Y C 1.393 177.345 175.900 0.087 0.000 1.169 22 Y CA 0.024 58.177 58.100 0.088 0.000 1.285 22 Y CB 0.328 38.863 38.460 0.125 0.000 1.078 22 Y HN 0.177 nan 8.280 nan 0.000 0.523 23 G N 0.144 109.051 108.800 0.179 0.000 2.667 23 G HA2 0.608 4.569 3.960 0.001 0.000 0.310 23 G HA3 0.608 4.569 3.960 0.001 0.000 0.310 23 G C -1.326 173.630 174.900 0.094 0.000 1.259 23 G CA -0.850 44.333 45.100 0.138 0.000 1.019 23 G HN -0.001 nan 8.290 nan 0.000 0.496 24 K N -0.539 119.913 120.400 0.085 0.000 2.543 24 K HA 0.445 4.766 4.320 0.001 0.000 0.255 24 K C -0.233 176.407 176.600 0.067 0.000 0.934 24 K CA -0.773 55.556 56.287 0.069 0.000 0.810 24 K CB 2.220 34.763 32.500 0.072 0.000 1.315 24 K HN 0.621 nan 8.250 nan 0.000 0.433 25 V N 1.389 121.334 119.914 0.051 0.000 2.924 25 V HA 0.524 4.644 4.120 0.001 0.000 0.305 25 V C 0.312 176.437 176.094 0.051 0.000 1.073 25 V CA -0.236 62.088 62.300 0.041 0.000 1.098 25 V CB 0.985 32.818 31.823 0.017 0.000 1.000 25 V HN 0.845 nan 8.190 nan 0.000 0.484 26 A N 3.337 126.182 122.820 0.042 0.000 2.515 26 A HA 0.397 4.718 4.320 0.001 0.000 0.263 26 A C 0.488 178.064 177.584 -0.013 0.000 1.096 26 A CA 0.264 52.332 52.037 0.052 0.000 0.769 26 A CB -0.617 18.358 19.000 -0.043 0.000 1.040 26 A HN 1.191 nan 8.150 nan 0.000 0.505 27 D N 0.772 121.213 120.400 0.067 0.000 2.479 27 D HA 0.032 4.672 4.640 0.001 0.000 0.218 27 D C 0.551 176.880 176.300 0.049 0.000 1.177 27 D CA 0.276 54.289 54.000 0.022 0.000 0.830 27 D CB -0.558 40.265 40.800 0.038 0.000 1.014 27 D HN 0.711 nan 8.370 nan 0.000 0.503 28 Y N -0.119 120.173 120.300 -0.014 0.000 2.519 28 Y HA 0.379 4.929 4.550 0.001 0.000 0.287 28 Y C 0.338 176.211 175.900 -0.045 0.000 1.128 28 Y CA -0.441 57.644 58.100 -0.025 0.000 1.282 28 Y CB -0.079 38.368 38.460 -0.022 0.000 1.027 28 Y HN -0.162 nan 8.280 nan 0.000 0.551 29 I N 3.231 123.509 120.570 -0.487 0.000 2.307 29 I HA 0.235 4.405 4.170 0.001 0.000 0.287 29 I C -1.764 174.240 176.117 -0.189 0.000 1.054 29 I CA -2.256 58.853 61.300 -0.319 0.000 1.218 29 I CB 1.380 39.141 38.000 -0.399 0.000 1.398 29 I HN -0.085 nan 8.210 nan 0.000 0.475 30 P HA -0.283 nan 4.420 nan 0.000 0.217 30 P C 1.570 178.831 177.300 -0.066 0.000 1.151 30 P CA 1.390 64.454 63.100 -0.061 0.000 0.849 30 P CB 0.264 31.945 31.700 -0.032 0.000 0.787 31 A N -0.653 122.123 122.820 -0.073 0.000 1.940 31 A HA -0.197 4.124 4.320 0.001 0.000 0.219 31 A C 2.174 179.710 177.584 -0.080 0.000 1.176 31 A CA 1.575 53.572 52.037 -0.067 0.000 0.631 31 A CB -1.673 17.290 19.000 -0.061 0.000 0.814 31 A HN 0.156 nan 8.150 nan 0.000 0.446 32 L N -0.731 120.424 121.223 -0.112 0.000 2.201 32 L HA -0.096 4.244 4.340 0.001 0.000 0.212 32 L C 2.649 179.472 176.870 -0.079 0.000 1.105 32 L CA 0.738 55.510 54.840 -0.113 0.000 0.775 32 L CB -0.772 41.188 42.059 -0.165 0.000 0.913 32 L HN 0.495 nan 8.230 nan 0.000 0.440 33 G N 0.091 108.850 108.800 -0.069 0.000 2.527 33 G HA2 -0.231 3.729 3.960 0.001 0.000 0.219 33 G HA3 -0.231 3.729 3.960 0.001 0.000 0.219 33 G C 1.622 176.506 174.900 -0.027 0.000 1.117 33 G CA 0.431 45.510 45.100 -0.035 0.000 0.759 33 G HN 0.347 nan 8.290 nan 0.000 0.556 34 K N 0.070 120.448 120.400 -0.036 0.000 2.393 34 K HA 0.391 4.712 4.320 0.001 0.000 0.193 34 K C 1.368 177.949 176.600 -0.032 0.000 1.026 34 K CA 0.014 56.282 56.287 -0.031 0.000 1.064 34 K CB 0.422 32.901 32.500 -0.034 0.000 0.833 34 K HN 0.285 nan 8.250 nan 0.000 0.521 35 A N 1.656 124.455 122.820 -0.036 0.000 2.366 35 A HA 0.084 4.405 4.320 0.001 0.000 0.249 35 A C -0.106 177.467 177.584 -0.018 0.000 1.084 35 A CA -0.303 51.713 52.037 -0.035 0.000 0.794 35 A CB 0.170 19.145 19.000 -0.042 0.000 1.034 35 A HN 0.169 nan 8.150 nan 0.000 0.491 36 N N 1.440 120.132 118.700 -0.014 0.000 2.420 36 N HA 0.258 4.999 4.740 0.001 0.000 0.249 36 N C -1.743 173.774 175.510 0.010 0.000 1.033 36 N CA -2.306 50.742 53.050 -0.003 0.000 0.944 36 N CB 1.203 39.687 38.487 -0.004 0.000 1.113 36 N HN 0.265 nan 8.380 nan 0.000 0.502 37 P HA -0.073 nan 4.420 nan 0.000 0.228 37 P C 0.076 177.397 177.300 0.035 0.000 1.151 37 P CA 0.887 64.004 63.100 0.029 0.000 0.770 37 P CB 0.476 32.190 31.700 0.025 0.000 0.786 38 N N -0.033 118.682 118.700 0.024 0.000 2.412 38 N HA 0.008 4.749 4.740 0.001 0.000 0.184 38 N C 0.504 176.038 175.510 0.039 0.000 1.101 38 N CA 0.337 53.404 53.050 0.028 0.000 0.881 38 N CB 0.125 38.620 38.487 0.014 0.000 0.969 38 N HN 0.409 nan 8.380 nan 0.000 0.459 39 E N 0.879 121.102 120.200 0.039 0.000 2.373 39 E HA 0.258 4.609 4.350 0.001 0.000 0.267 39 E C -0.689 175.957 176.600 0.076 0.000 1.032 39 E CA -0.035 56.395 56.400 0.049 0.000 0.889 39 E CB 1.010 30.731 29.700 0.036 0.000 0.984 39 E HN -0.043 nan 8.360 nan 0.000 0.425 40 L N 1.811 123.085 121.223 0.086 0.000 2.588 40 L HA 0.316 4.656 4.340 0.001 0.000 0.263 40 L C -1.410 175.524 176.870 0.106 0.000 0.935 40 L CA -0.144 54.761 54.840 0.107 0.000 0.891 40 L CB 2.042 44.165 42.059 0.106 0.000 1.318 40 L HN 0.586 nan 8.230 nan 0.000 0.409 41 S N 4.532 120.308 115.700 0.128 0.000 2.569 41 S HA 0.903 5.373 4.470 0.001 0.000 0.280 41 S C -0.898 173.752 174.600 0.085 0.000 1.111 41 S CA -0.715 57.551 58.200 0.111 0.000 0.887 41 S CB 1.955 65.239 63.200 0.140 0.000 1.095 41 S HN 0.860 nan 8.310 nan 0.000 0.476 42 I N 0.760 121.363 120.570 0.056 0.000 2.752 42 I HA 0.792 4.962 4.170 0.001 0.000 0.295 42 I C -1.365 174.752 176.117 -0.001 0.000 1.219 42 I CA -0.729 60.583 61.300 0.021 0.000 1.030 42 I CB 1.878 39.901 38.000 0.038 0.000 1.259 42 I HN 1.123 nan 8.210 nan 0.000 0.423 43 A N 7.495 130.298 122.820 -0.028 0.000 2.435 43 A HA 0.868 5.188 4.320 0.001 0.000 0.304 43 A C -1.472 176.062 177.584 -0.083 0.000 1.064 43 A CA -0.497 51.512 52.037 -0.047 0.000 0.727 43 A CB 1.462 20.459 19.000 -0.004 0.000 1.284 43 A HN 0.607 nan 8.150 nan 0.000 0.415 44 I N 1.489 121.968 120.570 -0.152 0.000 2.468 44 I HA 0.284 4.454 4.170 0.001 0.000 0.285 44 I C -1.485 174.508 176.117 -0.206 0.000 1.039 44 I CA -0.219 60.940 61.300 -0.236 0.000 1.074 44 I CB 1.672 39.376 38.000 -0.493 0.000 1.228 44 I HN 0.718 nan 8.210 nan 0.000 0.436 45 Y N 4.842 125.037 120.300 -0.176 0.000 2.331 45 Y HA 0.477 5.027 4.550 0.001 0.000 0.338 45 Y C 0.613 176.454 175.900 -0.100 0.000 0.992 45 Y CA -0.310 57.722 58.100 -0.112 0.000 1.121 45 Y CB 1.795 40.206 38.460 -0.082 0.000 1.184 45 Y HN 0.557 nan 8.280 nan 0.000 0.469 46 T N 1.393 116.017 114.554 0.116 0.000 2.950 46 T HA 0.347 4.698 4.350 0.001 0.000 0.288 46 T C -2.372 172.405 174.700 0.128 0.000 1.035 46 T CA -2.545 59.615 62.100 0.099 0.000 1.028 46 T CB 1.903 70.826 68.868 0.092 0.000 1.109 46 T HN 0.284 nan 8.240 nan 0.000 0.514 47 P HA 0.019 nan 4.420 nan 0.000 0.239 47 P C 0.625 177.973 177.300 0.079 0.000 1.184 47 P CA 0.573 63.721 63.100 0.079 0.000 0.760 47 P CB -0.153 31.581 31.700 0.057 0.000 0.884 48 D N -1.794 118.653 120.400 0.077 0.000 2.336 48 D HA -0.050 4.590 4.640 0.001 0.000 0.229 48 D C 0.376 176.723 176.300 0.077 0.000 1.061 48 D CA -0.019 54.019 54.000 0.064 0.000 0.875 48 D CB -0.911 39.916 40.800 0.045 0.000 0.904 48 D HN -0.014 nan 8.370 nan 0.000 0.525 49 D N 0.128 120.603 120.400 0.126 0.000 2.981 49 D HA -0.197 4.443 4.640 0.001 0.000 0.223 49 D C -0.701 175.676 176.300 0.128 0.000 1.151 49 D CA 1.173 55.289 54.000 0.194 0.000 0.827 49 D CB -1.178 39.707 40.800 0.140 0.000 1.101 49 D HN 0.791 nan 8.370 nan 0.000 0.426 50 E N -1.425 118.780 120.200 0.009 0.000 2.212 50 E HA 0.659 5.009 4.350 0.001 0.000 0.270 50 E C -0.780 175.562 176.600 -0.429 0.000 0.956 50 E CA -1.098 55.207 56.400 -0.158 0.000 0.825 50 E CB 2.533 32.181 29.700 -0.086 0.000 1.167 50 E HN 0.022 nan 8.360 nan 0.000 0.400 51 V N 2.705 122.297 119.914 -0.537 0.000 2.735 51 V HA 0.552 4.672 4.120 0.001 0.000 0.310 51 V C -1.315 174.589 176.094 -0.316 0.000 1.061 51 V CA -0.728 61.179 62.300 -0.656 0.000 0.913 51 V CB 1.951 33.117 31.823 -1.096 0.000 1.005 51 V HN 0.647 nan 8.190 nan 0.000 0.428 52 V N 6.469 126.239 119.914 -0.240 0.000 2.604 52 V HA 0.980 5.101 4.120 0.001 0.000 0.305 52 V C -0.327 175.698 176.094 -0.115 0.000 1.043 52 V CA 0.582 62.800 62.300 -0.137 0.000 0.888 52 V CB 2.183 33.957 31.823 -0.081 0.000 0.995 52 V HN 1.328 nan 8.190 nan 0.000 0.429 53 S N 4.875 120.532 115.700 -0.072 0.000 2.618 53 S HA 1.012 5.483 4.470 0.001 0.000 0.277 53 S C -0.636 173.956 174.600 -0.014 0.000 1.138 53 S CA -0.242 57.933 58.200 -0.040 0.000 0.844 53 S CB 1.928 65.109 63.200 -0.032 0.000 1.127 53 S HN 2.227 nan 8.310 nan 0.000 0.474 54 A N -0.038 122.788 122.820 0.009 0.000 2.606 54 A HA 0.982 5.303 4.320 0.001 0.000 0.293 54 A C 0.417 178.025 177.584 0.040 0.000 1.082 54 A CA -0.032 52.019 52.037 0.022 0.000 0.685 54 A CB 0.515 19.532 19.000 0.029 0.000 1.284 54 A HN 2.764 nan 8.150 nan 0.000 0.408 55 G N 0.437 109.262 108.800 0.041 0.000 2.499 55 G HA2 -0.107 3.853 3.960 0.001 0.000 0.232 55 G HA3 -0.107 3.853 3.960 0.001 0.000 0.232 55 G C -0.602 174.325 174.900 0.045 0.000 1.251 55 G CA 0.144 45.274 45.100 0.051 0.000 0.917 55 G HN 0.955 nan 8.290 nan 0.000 0.580 56 D N 1.718 122.152 120.400 0.055 0.000 2.845 56 D HA 0.323 4.963 4.640 0.001 0.000 0.235 56 D C 0.916 177.247 176.300 0.051 0.000 1.158 56 D CA 0.107 54.135 54.000 0.046 0.000 0.990 56 D CB 0.332 41.158 40.800 0.043 0.000 1.094 56 D HN 0.463 nan 8.370 nan 0.000 0.486 57 V N 1.376 121.318 119.914 0.047 0.000 2.441 57 V HA 0.048 4.169 4.120 0.001 0.000 0.279 57 V C 0.884 176.996 176.094 0.030 0.000 0.990 57 V CA 0.633 62.965 62.300 0.053 0.000 1.116 57 V CB -0.178 31.673 31.823 0.047 0.000 0.977 57 V HN 0.243 nan 8.190 nan 0.000 0.470 58 T N 3.228 117.797 114.554 0.025 0.000 3.047 58 T HA 0.401 4.751 4.350 0.001 0.000 0.340 58 T C -0.624 174.034 174.700 -0.070 0.000 1.421 58 T CA -0.464 61.623 62.100 -0.021 0.000 1.090 58 T CB 1.784 70.636 68.868 -0.026 0.000 1.292 58 T HN 0.773 nan 8.240 nan 0.000 0.480 59 V N 2.517 122.369 119.914 -0.104 0.000 2.530 59 V HA 0.806 4.927 4.120 0.001 0.000 0.282 59 V C -0.491 175.416 176.094 -0.310 0.000 1.048 59 V CA -0.311 61.892 62.300 -0.161 0.000 0.997 59 V CB 0.838 32.599 31.823 -0.103 0.000 0.987 59 V HN 0.598 nan 8.190 nan 0.000 0.477 60 K N 4.052 124.125 120.400 -0.546 0.000 2.426 60 K HA 0.575 4.896 4.320 0.001 0.000 0.251 60 K C -0.511 175.804 176.600 -0.475 0.000 0.941 60 K CA -0.631 55.212 56.287 -0.741 0.000 0.808 60 K CB 2.225 33.751 32.500 -1.622 0.000 1.265 60 K HN 0.985 nan 8.250 nan 0.000 0.432 61 V N -0.692 119.061 119.914 -0.268 0.000 2.811 61 V HA 0.141 4.262 4.120 0.001 0.000 0.302 61 V C 1.385 177.474 176.094 -0.008 0.000 1.063 61 V CA 0.193 62.429 62.300 -0.106 0.000 1.088 61 V CB 0.523 32.297 31.823 -0.083 0.000 0.982 61 V HN 0.933 nan 8.190 nan 0.000 0.485 62 T N 0.816 115.398 114.554 0.047 0.000 2.942 62 T HA 0.037 4.387 4.350 0.001 0.000 0.265 62 T C 1.341 176.070 174.700 0.047 0.000 1.062 62 T CA 0.826 62.992 62.100 0.110 0.000 1.139 62 T CB -0.405 68.515 68.868 0.087 0.000 0.883 62 T HN 1.203 nan 8.240 nan 0.000 0.468 63 L N 0.368 121.577 121.223 -0.023 0.000 6.223 63 L HA -0.351 3.989 4.340 0.001 0.000 0.053 63 L C 2.077 178.912 176.870 -0.059 0.000 2.244 63 L CA 1.820 56.626 54.840 -0.058 0.000 1.647 63 L CB -2.033 40.004 42.059 -0.036 0.000 2.769 63 L HN 0.555 nan 8.230 nan 0.000 1.016 64 Q N -0.916 118.862 119.800 -0.036 0.000 2.297 64 Q HA -0.171 4.169 4.340 0.001 0.000 0.208 64 Q C 2.038 178.029 176.000 -0.014 0.000 0.981 64 Q CA 1.608 57.395 55.803 -0.026 0.000 0.876 64 Q CB -0.244 28.474 28.738 -0.034 0.000 0.921 64 Q HN 0.748 nan 8.270 nan 0.000 0.446 65 S N 0.301 115.999 115.700 -0.005 0.000 2.419 65 S HA -0.160 4.311 4.470 0.001 0.000 0.235 65 S C 2.171 176.773 174.600 0.003 0.000 1.019 65 S CA 1.361 59.561 58.200 0.000 0.000 0.982 65 S CB -0.580 62.624 63.200 0.006 0.000 0.789 65 S HN 0.590 nan 8.310 nan 0.000 0.490 66 I N -0.540 120.024 120.570 -0.011 0.000 2.567 66 I HA -0.029 4.142 4.170 0.001 0.000 0.257 66 I C 2.071 178.191 176.117 0.005 0.000 1.184 66 I CA 1.173 62.465 61.300 -0.014 0.000 1.451 66 I CB -2.000 35.959 38.000 -0.068 0.000 1.089 66 I HN 0.248 nan 8.210 nan 0.000 0.441 67 S N 0.091 115.796 115.700 0.008 0.000 2.419 67 S HA -0.152 4.319 4.470 0.001 0.000 0.233 67 S C 2.125 176.744 174.600 0.032 0.000 1.016 67 S CA 1.565 59.782 58.200 0.029 0.000 0.974 67 S CB -0.419 62.795 63.200 0.025 0.000 0.786 67 S HN 0.768 nan 8.310 nan 0.000 0.492 68 K N 1.219 121.644 120.400 0.041 0.000 2.031 68 K HA 0.177 4.497 4.320 0.001 0.000 0.205 68 K C 1.983 178.646 176.600 0.106 0.000 1.049 68 K CA 0.829 57.158 56.287 0.070 0.000 0.939 68 K CB -0.798 31.741 32.500 0.064 0.000 0.717 68 K HN 0.501 nan 8.250 nan 0.000 0.438 69 I N 0.835 121.468 120.570 0.105 0.000 2.208 69 I HA -0.255 3.915 4.170 0.001 0.000 0.245 69 I C 2.914 179.167 176.117 0.227 0.000 1.097 69 I CA 1.779 63.192 61.300 0.187 0.000 1.363 69 I CB -0.776 37.299 38.000 0.125 0.000 1.051 69 I HN 0.243 nan 8.210 nan 0.000 0.413 70 I N 0.652 121.293 120.570 0.118 0.000 2.226 70 I HA -0.175 3.995 4.170 0.001 0.000 0.245 70 I C 2.837 178.978 176.117 0.040 0.000 1.100 70 I CA 2.241 63.580 61.300 0.066 0.000 1.374 70 I CB -1.655 36.376 38.000 0.051 0.000 1.057 70 I HN 0.317 nan 8.210 nan 0.000 0.413 71 A N 0.354 123.205 122.820 0.051 0.000 1.883 71 A HA 0.088 4.408 4.320 0.001 0.000 0.217 71 A C 2.612 180.231 177.584 0.059 0.000 1.186 71 A CA 3.290 55.352 52.037 0.042 0.000 0.624 71 A CB -1.275 17.750 19.000 0.041 0.000 0.822 71 A HN 1.614 nan 8.150 nan 0.000 0.444 72 L N -1.149 120.140 121.223 0.111 0.000 2.056 72 L HA 0.233 4.573 4.340 0.001 0.000 0.207 72 L C 2.974 179.797 176.870 -0.078 0.000 1.078 72 L CA 2.579 57.495 54.840 0.126 0.000 0.749 72 L CB -2.178 40.069 42.059 0.314 0.000 0.901 72 L HN 0.688 nan 8.230 nan 0.000 0.433 73 A N -0.475 122.201 122.820 -0.241 0.000 1.883 73 A HA -0.110 4.211 4.320 0.001 0.000 0.217 73 A C 2.377 179.796 177.584 -0.275 0.000 1.186 73 A CA 1.805 53.500 52.037 -0.570 0.000 0.624 73 A CB -0.579 18.114 19.000 -0.512 0.000 0.822 73 A HN 0.635 nan 8.150 nan 0.000 0.444 74 L N -0.766 120.379 121.223 -0.130 0.000 2.056 74 L HA -0.120 4.221 4.340 0.001 0.000 0.207 74 L C 2.547 179.395 176.870 -0.037 0.000 1.078 74 L CA 1.013 55.812 54.840 -0.068 0.000 0.749 74 L CB -0.947 41.093 42.059 -0.030 0.000 0.901 74 L HN 0.234 nan 8.230 nan 0.000 0.433 75 V N 0.738 120.643 119.914 -0.015 0.000 2.282 75 V HA -0.327 3.794 4.120 0.001 0.000 0.249 75 V C 2.550 178.636 176.094 -0.013 0.000 1.057 75 V CA 1.878 64.184 62.300 0.011 0.000 1.032 75 V CB -0.341 31.509 31.823 0.046 0.000 0.645 75 V HN 0.329 nan 8.190 nan 0.000 0.447 76 L N -1.082 120.105 121.223 -0.059 0.000 1.994 76 L HA -0.196 4.145 4.340 0.001 0.000 0.208 76 L C 2.335 179.167 176.870 -0.062 0.000 1.071 76 L CA 1.855 56.654 54.840 -0.068 0.000 0.745 76 L CB -0.532 41.445 42.059 -0.136 0.000 0.892 76 L HN 0.237 nan 8.230 nan 0.000 0.431 77 I N -0.135 120.383 120.570 -0.088 0.000 2.252 77 I HA -0.269 3.902 4.170 0.001 0.000 0.245 77 I C 1.420 177.521 176.117 -0.027 0.000 1.102 77 I CA 1.616 62.878 61.300 -0.063 0.000 1.385 77 I CB -0.142 37.807 38.000 -0.084 0.000 1.064 77 I HN 0.261 nan 8.210 nan 0.000 0.414 78 D N -0.291 120.103 120.400 -0.011 0.000 2.417 78 D HA 0.278 4.918 4.640 0.001 0.000 0.207 78 D C 0.442 176.757 176.300 0.025 0.000 1.075 78 D CA 0.593 54.602 54.000 0.015 0.000 0.851 78 D CB 0.411 41.234 40.800 0.037 0.000 0.976 78 D HN 0.247 nan 8.370 nan 0.000 0.505 79 R N -0.410 120.102 120.500 0.020 0.000 1.516 79 R HA 0.063 4.403 4.340 0.001 0.000 0.427 79 R C 1.135 177.464 176.300 0.049 0.000 1.308 79 R CA 0.335 56.452 56.100 0.028 0.000 1.110 79 R CB -2.097 nan 30.300 nan 0.000 3.153 79 R HN 0.302 nan 8.270 nan 0.000 0.525 80 G N -0.373 108.458 108.800 0.051 0.000 2.442 80 G HA2 0.116 4.077 3.960 0.001 0.000 0.219 80 G HA3 0.116 4.077 3.960 0.001 0.000 0.219 80 G C 1.506 176.456 174.900 0.083 0.000 1.141 80 G CA 2.057 47.199 45.100 0.070 0.000 0.763 80 G HN 2.196 nan 8.290 nan 0.000 0.554 81 E N 0.427 120.668 120.200 0.068 0.000 2.465 81 E HA 0.175 4.526 4.350 0.001 0.000 0.191 81 E C 1.651 178.309 176.600 0.096 0.000 1.053 81 E CA 0.716 57.162 56.400 0.076 0.000 0.869 81 E CB -0.250 29.475 29.700 0.042 0.000 0.977 81 E HN 0.394 nan 8.360 nan 0.000 0.483 82 D N -0.165 120.299 120.400 0.107 0.000 2.259 82 D HA -0.061 4.579 4.640 0.001 0.000 0.216 82 D C 1.938 178.380 176.300 0.236 0.000 0.961 82 D CA 1.031 55.131 54.000 0.167 0.000 0.878 82 D CB 0.101 40.978 40.800 0.129 0.000 1.009 82 D HN 0.374 nan 8.370 nan 0.000 0.490 83 E N 0.445 120.747 120.200 0.169 0.000 2.051 83 E HA -0.111 4.240 4.350 0.001 0.000 0.192 83 E C 2.330 179.026 176.600 0.159 0.000 0.991 83 E CA 1.107 57.600 56.400 0.154 0.000 0.799 83 E CB -0.615 29.149 29.700 0.106 0.000 0.748 83 E HN 0.419 nan 8.360 nan 0.000 0.449 84 V N -1.328 118.679 119.914 0.155 0.000 3.623 84 V HA 0.200 4.321 4.120 0.001 0.000 0.271 84 V C 1.697 177.885 176.094 0.157 0.000 1.248 84 V CA 0.866 63.251 62.300 0.140 0.000 1.156 84 V CB -0.740 31.166 31.823 0.137 0.000 0.870 84 V HN 0.305 nan 8.190 nan 0.000 0.453 85 F N 1.217 121.189 119.950 0.038 0.000 2.206 85 F HA 0.068 4.595 4.527 0.001 0.000 0.298 85 F C 2.322 178.116 175.800 -0.010 0.000 1.090 85 F CA 1.885 59.874 58.000 -0.018 0.000 1.323 85 F CB -0.226 38.723 39.000 -0.085 0.000 1.028 85 F HN 0.279 nan 8.300 nan 0.000 0.492 86 H N -0.590 118.358 119.070 -0.203 0.000 2.465 86 H HA 0.203 4.760 4.556 0.001 0.000 0.289 86 H C 0.236 175.455 175.328 -0.182 0.000 1.022 86 H CA 0.714 56.592 56.048 -0.284 0.000 1.340 86 H CB 0.209 29.912 29.762 -0.098 0.000 1.437 86 H HN -0.038 nan 8.280 nan 0.000 0.539 87 K N -0.418 120.002 120.400 0.035 0.000 2.395 87 K HA 0.614 4.934 4.320 0.001 0.000 0.247 87 K C 0.053 176.662 176.600 0.015 0.000 0.973 87 K CA -0.020 56.266 56.287 -0.001 0.000 0.828 87 K CB 1.621 34.107 32.500 -0.024 0.000 1.272 87 K HN 0.143 nan 8.250 nan 0.000 0.439 88 V N 0.254 120.173 119.914 0.009 0.000 3.376 88 V HA 0.541 4.661 4.120 0.001 0.000 0.303 88 V C 1.317 177.486 176.094 0.125 0.000 1.100 88 V CA 0.886 63.217 62.300 0.051 0.000 1.126 88 V CB 0.335 nan 31.823 nan 0.000 1.085 88 V HN 0.975 nan 8.190 nan 0.000 0.480 89 G N 1.891 110.804 108.800 0.189 0.000 3.277 89 G HA2 0.451 4.411 3.960 0.001 0.000 0.243 89 G HA3 0.451 4.411 3.960 0.001 0.000 0.243 89 G C 0.318 175.419 174.900 0.335 0.000 1.107 89 G CA -0.112 45.202 45.100 0.357 0.000 0.771 89 G HN 0.440 nan 8.290 nan 0.000 0.544 90 M N 0.299 120.025 119.600 0.209 0.000 2.436 90 M HA 0.456 4.936 4.480 0.001 0.000 0.331 90 M C 1.217 177.600 176.300 0.137 0.000 1.135 90 M CA -0.976 54.412 55.300 0.148 0.000 0.987 90 M CB 1.247 33.897 32.600 0.084 0.000 1.687 90 M HN 0.238 nan 8.290 nan 0.000 0.445 91 E N 3.448 123.720 120.200 0.120 0.000 2.031 91 E HA -0.003 4.348 4.350 0.001 0.000 0.193 91 E C -1.484 175.146 176.600 0.050 0.000 0.994 91 E CA 1.561 58.017 56.400 0.093 0.000 0.800 91 E CB -1.461 28.284 29.700 0.076 0.000 0.752 91 E HN 0.704 nan 8.360 nan 0.000 0.447 109 K N 2.048 122.430 120.400 -0.030 0.000 2.466 109 K HA 0.230 4.550 4.320 0.001 0.000 0.278 109 K C -2.416 174.173 176.600 -0.019 0.000 1.048 109 K CA -0.729 55.537 56.287 -0.036 0.000 1.088 109 K CB 0.146 32.603 32.500 -0.072 0.000 0.884 109 K HN 0.122 nan 8.250 nan 0.000 0.478 110 P HA -0.057 nan 4.420 nan 0.000 0.268 110 P C 0.783 178.069 177.300 -0.022 0.000 1.205 110 P CA -0.168 62.918 63.100 -0.023 0.000 0.771 110 P CB 0.600 32.279 31.700 -0.036 0.000 0.858 111 L N 1.090 122.302 121.223 -0.018 0.000 2.012 111 L HA -0.172 4.168 4.340 0.001 0.000 0.210 111 L C 0.919 177.794 176.870 0.007 0.000 1.073 111 L CA 1.901 56.741 54.840 -0.000 0.000 0.748 111 L CB -0.641 41.421 42.059 0.005 0.000 0.891 111 L HN 0.667 nan 8.230 nan 0.000 0.431 112 N N -3.783 114.896 118.700 -0.035 0.000 2.934 112 N HA 0.246 4.986 4.740 0.001 0.000 0.253 112 N C -2.592 172.789 175.510 -0.214 0.000 1.466 112 N CA -1.381 51.601 53.050 -0.113 0.000 0.858 112 N CB 0.549 38.990 38.487 -0.076 0.000 1.459 112 N HN -0.369 nan 8.380 nan 0.000 0.532 113 P HA 0.081 nan 4.420 nan 0.000 0.245 113 P C 0.473 177.619 177.300 -0.257 0.000 1.212 113 P CA 0.708 63.612 63.100 -0.326 0.000 0.774 113 P CB 0.112 31.573 31.700 -0.398 0.000 0.999 114 M N -0.637 118.812 119.600 -0.252 0.000 2.486 114 M HA 0.157 4.638 4.480 0.001 0.000 0.264 114 M C 1.343 177.633 176.300 -0.016 0.000 1.125 114 M CA 0.022 55.259 55.300 -0.105 0.000 1.144 114 M CB -0.666 31.901 32.600 -0.054 0.000 1.353 114 M HN -0.047 nan 8.290 nan 0.000 0.466 115 I N -1.127 119.436 120.570 -0.011 0.000 2.779 115 I HA 0.111 4.282 4.170 0.001 0.000 0.285 115 I C 1.262 177.371 176.117 -0.014 0.000 1.134 115 I CA -0.303 61.016 61.300 0.030 0.000 1.398 115 I CB 0.256 38.276 38.000 0.034 0.000 1.404 115 I HN -0.027 nan 8.210 nan 0.000 0.587 116 N N 3.403 122.096 118.700 -0.013 0.000 2.094 116 N HA -0.197 4.544 4.740 0.001 0.000 0.191 116 N C 1.755 177.196 175.510 -0.115 0.000 1.023 116 N CA 2.042 55.059 53.050 -0.055 0.000 0.857 116 N CB -0.557 37.900 38.487 -0.051 0.000 1.013 116 N HN 0.870 nan 8.380 nan 0.000 0.426 117 A N 0.126 122.894 122.820 -0.088 0.000 1.898 117 A HA 0.053 4.374 4.320 0.001 0.000 0.216 117 A C 2.372 179.896 177.584 -0.099 0.000 1.181 117 A CA 1.807 53.787 52.037 -0.096 0.000 0.620 117 A CB -1.096 17.862 19.000 -0.070 0.000 0.819 117 A HN 0.362 nan 8.150 nan 0.000 0.442 118 G N -0.567 108.182 108.800 -0.085 0.000 2.408 118 G HA2 0.061 4.022 3.960 0.001 0.000 0.217 118 G HA3 0.061 4.022 3.960 0.001 0.000 0.217 118 G C 1.723 176.561 174.900 -0.102 0.000 1.150 118 G CA 1.273 46.318 45.100 -0.092 0.000 0.776 118 G HN 0.765 nan 8.290 nan 0.000 0.542 119 A N 0.584 123.351 122.820 -0.088 0.000 1.940 119 A HA 0.057 4.377 4.320 0.001 0.000 0.219 119 A C 2.404 179.931 177.584 -0.095 0.000 1.176 119 A CA 1.266 53.279 52.037 -0.039 0.000 0.631 119 A CB -0.376 18.662 19.000 0.065 0.000 0.814 119 A HN 0.364 nan 8.150 nan 0.000 0.446 120 L N -0.756 120.312 121.223 -0.259 0.000 2.093 120 L HA -0.130 4.210 4.340 0.001 0.000 0.208 120 L C 2.480 179.238 176.870 -0.186 0.000 1.085 120 L CA 0.782 55.422 54.840 -0.333 0.000 0.755 120 L CB -0.383 41.455 42.059 -0.370 0.000 0.904 120 L HN 0.247 nan 8.230 nan 0.000 0.435 121 V N -0.360 119.458 119.914 -0.160 0.000 2.358 121 V HA -0.258 3.862 4.120 0.001 0.000 0.246 121 V C 2.649 178.650 176.094 -0.155 0.000 1.047 121 V CA 1.806 63.999 62.300 -0.178 0.000 1.035 121 V CB -0.743 30.970 31.823 -0.183 0.000 0.658 121 V HN 0.391 nan 8.190 nan 0.000 0.452 122 V N -0.282 119.571 119.914 -0.102 0.000 2.231 122 V HA -0.353 3.767 4.120 0.001 0.000 0.248 122 V C 2.499 178.573 176.094 -0.035 0.000 1.054 122 V CA 3.515 65.780 62.300 -0.059 0.000 1.015 122 V CB -1.355 nan 31.823 nan 0.000 0.638 122 V HN 0.490 nan 8.190 nan 0.000 0.444 123 T N 0.659 115.214 114.554 0.003 0.000 2.759 123 T HA -0.173 4.177 4.350 0.001 0.000 0.269 123 T C 2.200 176.896 174.700 -0.007 0.000 1.042 123 T CA 2.217 64.343 62.100 0.042 0.000 1.140 123 T CB -0.414 68.563 68.868 0.182 0.000 0.864 123 T HN 1.014 nan 8.240 nan 0.000 0.455 124 S N 1.276 116.945 115.700 -0.051 0.000 2.440 124 S HA -0.053 4.418 4.470 0.001 0.000 0.238 124 S C 1.835 176.394 174.600 -0.068 0.000 1.010 124 S CA 0.938 59.096 58.200 -0.070 0.000 0.972 124 S CB -0.616 62.517 63.200 -0.112 0.000 0.774 124 S HN 0.486 nan 8.310 nan 0.000 0.501 125 M N 0.670 120.228 119.600 -0.070 0.000 2.502 125 M HA 0.373 4.853 4.480 0.001 0.000 0.243 125 M C -0.050 176.232 176.300 -0.030 0.000 1.130 125 M CA 0.069 55.339 55.300 -0.049 0.000 1.055 125 M CB -0.125 32.447 32.600 -0.047 0.000 1.457 125 M HN 0.221 nan 8.290 nan 0.000 0.488 126 I N 1.523 122.075 120.570 -0.030 0.000 2.683 126 I HA -0.086 4.085 4.170 0.001 0.000 0.286 126 I C 0.534 176.635 176.117 -0.025 0.000 1.175 126 I CA 0.372 61.654 61.300 -0.031 0.000 1.429 126 I CB 0.266 38.251 38.000 -0.025 0.000 1.371 126 I HN 0.253 nan 8.210 nan 0.000 0.569 127 Q N 3.973 123.756 119.800 -0.029 0.000 2.259 127 Q HA 0.644 4.984 4.340 0.001 0.000 0.246 127 Q C 0.065 176.055 176.000 -0.016 0.000 0.920 127 Q CA -0.339 55.452 55.803 -0.020 0.000 0.895 127 Q CB 1.830 30.556 28.738 -0.020 0.000 1.220 127 Q HN 0.906 nan 8.270 nan 0.000 0.439 128 G N -0.167 108.627 108.800 -0.010 0.000 2.329 128 G HA2 0.200 4.161 3.960 0.001 0.000 0.308 128 G HA3 0.200 4.161 3.960 0.001 0.000 0.308 128 G C 0.044 174.941 174.900 -0.005 0.000 1.587 128 G CA -0.427 44.669 45.100 -0.007 0.000 0.978 128 G HN 0.657 nan 8.290 nan 0.000 0.685 129 G N -0.003 108.795 108.800 -0.002 0.000 2.605 129 G HA2 0.303 4.263 3.960 0.001 0.000 0.215 129 G HA3 0.303 4.263 3.960 0.001 0.000 0.215 129 G C 1.294 176.193 174.900 -0.001 0.000 1.279 129 G CA 1.571 46.670 45.100 -0.001 0.000 0.831 129 G HN 1.437 nan 8.290 nan 0.000 0.560 130 S N -1.124 114.575 115.700 -0.001 0.000 2.589 130 S HA 0.175 4.646 4.470 0.001 0.000 0.265 130 S C 1.729 176.325 174.600 -0.007 0.000 1.342 130 S CA -0.351 57.848 58.200 -0.003 0.000 1.005 130 S CB 1.334 64.533 63.200 -0.001 0.000 0.909 130 S HN 0.107 nan 8.310 nan 0.000 0.555 131 V N 3.204 123.112 119.914 -0.010 0.000 2.282 131 V HA -0.177 3.943 4.120 0.001 0.000 0.249 131 V C 2.620 178.700 176.094 -0.025 0.000 1.057 131 V CA 2.511 64.800 62.300 -0.019 0.000 1.032 131 V CB -1.016 30.792 31.823 -0.024 0.000 0.645 131 V HN 1.031 nan 8.190 nan 0.000 0.447 132 S N -0.866 114.825 115.700 -0.017 0.000 2.423 132 S HA -0.158 4.313 4.470 0.001 0.000 0.231 132 S C 1.754 176.354 174.600 -0.001 0.000 1.014 132 S CA 1.080 59.275 58.200 -0.008 0.000 0.965 132 S CB -0.305 62.899 63.200 0.006 0.000 0.785 132 S HN 0.610 nan 8.310 nan 0.000 0.495 133 E N 1.960 122.159 120.200 -0.002 0.000 2.072 133 E HA 0.007 4.357 4.350 0.001 0.000 0.191 133 E C 2.312 178.910 176.600 -0.003 0.000 0.985 133 E CA 0.850 57.250 56.400 0.001 0.000 0.801 133 E CB -0.354 29.346 29.700 0.000 0.000 0.750 133 E HN 0.637 nan 8.360 nan 0.000 0.452 134 R N 0.289 120.783 120.500 -0.010 0.000 2.066 134 R HA -0.075 4.265 4.340 0.001 0.000 0.232 134 R C 2.472 178.762 176.300 -0.016 0.000 1.131 134 R CA 0.888 56.979 56.100 -0.014 0.000 0.955 134 R CB -0.526 29.764 30.300 -0.016 0.000 0.851 134 R HN 0.084 nan 8.270 nan 0.000 0.432 135 L N 1.602 122.808 121.223 -0.028 0.000 2.042 135 L HA -0.189 4.152 4.340 0.001 0.000 0.210 135 L C 2.163 179.033 176.870 0.001 0.000 1.076 135 L CA 1.942 56.757 54.840 -0.043 0.000 0.749 135 L CB -0.505 41.497 42.059 -0.096 0.000 0.893 135 L HN 0.044 nan 8.230 nan 0.000 0.432 136 E N -0.027 120.183 120.200 0.016 0.000 2.110 136 E HA -0.220 4.130 4.350 0.001 0.000 0.193 136 E C 2.367 178.991 176.600 0.041 0.000 0.988 136 E CA 1.428 57.850 56.400 0.036 0.000 0.804 136 E CB -0.146 29.573 29.700 0.031 0.000 0.745 136 E HN 0.453 nan 8.360 nan 0.000 0.458 137 R N -0.557 119.960 120.500 0.028 0.000 2.081 137 R HA -0.124 4.217 4.340 0.001 0.000 0.235 137 R C 2.396 178.734 176.300 0.063 0.000 1.131 137 R CA 1.312 57.430 56.100 0.031 0.000 0.960 137 R CB -0.459 29.839 30.300 -0.003 0.000 0.856 137 R HN 0.206 nan 8.270 nan 0.000 0.436 138 L N 0.922 122.178 121.223 0.055 0.000 2.027 138 L HA -0.134 4.207 4.340 0.001 0.000 0.206 138 L C 1.994 178.949 176.870 0.142 0.000 1.074 138 L CA 1.580 56.481 54.840 0.101 0.000 0.745 138 L CB -0.296 41.792 42.059 0.049 0.000 0.898 138 L HN 0.152 nan 8.230 nan 0.000 0.433 139 L N -0.949 120.329 121.223 0.092 0.000 2.017 139 L HA -0.210 4.130 4.340 0.001 0.000 0.208 139 L C 2.676 179.600 176.870 0.091 0.000 1.073 139 L CA 1.250 56.142 54.840 0.088 0.000 0.745 139 L CB -0.843 41.268 42.059 0.087 0.000 0.894 139 L HN 0.387 nan 8.230 nan 0.000 0.432 140 A N -0.139 122.740 122.820 0.098 0.000 1.892 140 A HA -0.311 4.010 4.320 0.001 0.000 0.218 140 A C 2.158 179.828 177.584 0.144 0.000 1.188 140 A CA 1.947 54.043 52.037 0.099 0.000 0.631 140 A CB -0.948 18.108 19.000 0.092 0.000 0.822 140 A HN 0.409 nan 8.150 nan 0.000 0.447 141 F N 0.741 120.695 119.950 0.005 0.000 2.069 141 F HA -0.158 4.369 4.527 0.000 0.000 0.298 141 F C 2.338 178.139 175.800 0.001 0.000 1.113 141 F CA 1.883 59.885 58.000 0.003 0.000 1.214 141 F CB -0.592 38.409 39.000 0.003 0.000 0.978 141 F HN 0.025 nan 8.300 nan 0.000 0.474 142 V N 0.794 120.694 119.914 -0.023 0.000 2.392 142 V HA -0.321 3.799 4.120 0.001 0.000 0.249 142 V C 2.488 178.513 176.094 -0.116 0.000 1.059 142 V CA 2.326 64.551 62.300 -0.125 0.000 1.051 142 V CB -0.691 31.126 31.823 -0.010 0.000 0.658 142 V HN 0.281 nan 8.190 nan 0.000 0.455 143 R N -0.562 119.911 120.500 -0.045 0.000 2.092 143 R HA -0.079 4.261 4.340 0.001 0.000 0.231 143 R C 2.549 178.812 176.300 -0.062 0.000 1.119 143 R CA 1.195 57.274 56.100 -0.035 0.000 0.970 143 R CB -0.315 29.986 30.300 0.001 0.000 0.864 143 R HN 0.462 nan 8.270 nan 0.000 0.440 144 R N 0.533 120.986 120.500 -0.078 0.000 2.062 144 R HA -0.076 4.265 4.340 0.001 0.000 0.231 144 R C 2.346 178.553 176.300 -0.156 0.000 1.136 144 R CA 1.329 57.376 56.100 -0.088 0.000 0.948 144 R CB -0.460 29.806 30.300 -0.057 0.000 0.845 144 R HN 0.191 nan 8.270 nan 0.000 0.430 145 L N 0.071 121.125 121.223 -0.282 0.000 2.012 145 L HA -0.174 4.166 4.340 0.001 0.000 0.210 145 L C 2.507 179.248 176.870 -0.214 0.000 1.073 145 L CA 1.477 56.134 54.840 -0.306 0.000 0.748 145 L CB -0.526 41.257 42.059 -0.460 0.000 0.891 145 L HN 0.252 nan 8.230 nan 0.000 0.431 146 A N -0.504 122.212 122.820 -0.174 0.000 2.206 146 A HA 0.198 4.519 4.320 0.001 0.000 0.211 146 A C 1.763 179.279 177.584 -0.115 0.000 1.158 146 A CA 0.763 52.719 52.037 -0.135 0.000 0.761 146 A CB -0.621 18.330 19.000 -0.083 0.000 0.801 146 A HN 0.573 nan 8.150 nan 0.000 0.473 147 G N -0.669 108.074 108.800 -0.095 0.000 2.198 147 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 147 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 147 G C -0.089 174.797 174.900 -0.024 0.000 1.025 147 G CA 0.483 45.551 45.100 -0.053 0.000 0.769 147 G HN 0.789 nan 8.290 nan 0.000 0.507 148 N N -0.125 118.561 118.700 -0.024 0.000 2.558 148 N HA 0.283 5.024 4.740 0.001 0.000 0.285 148 N C 0.544 176.051 175.510 -0.005 0.000 1.112 148 N CA -0.564 52.482 53.050 -0.007 0.000 0.857 148 N CB 1.131 39.617 38.487 -0.002 0.000 1.376 148 N HN 0.220 nan 8.380 nan 0.000 0.526 149 E N 1.455 121.656 120.200 0.002 0.000 2.511 149 E HA 0.072 4.422 4.350 0.001 0.000 0.196 149 E C 0.555 177.158 176.600 0.004 0.000 1.066 149 E CA 0.328 56.731 56.400 0.005 0.000 0.871 149 E CB 0.399 30.105 29.700 0.009 0.000 0.863 149 E HN 0.472 nan 8.360 nan 0.000 0.520 150 R N 0.005 120.505 120.500 0.001 0.000 2.299 150 R HA 0.149 4.489 4.340 0.001 0.000 0.197 150 R C 0.585 176.882 176.300 -0.005 0.000 0.971 150 R CA -0.014 56.084 56.100 -0.004 0.000 1.030 150 R CB 0.223 30.519 30.300 -0.007 0.000 0.932 150 R HN 0.061 nan 8.270 nan 0.000 0.477 151 I N 0.886 121.458 120.570 0.003 0.000 2.598 151 I HA -0.091 4.080 4.170 0.001 0.000 0.284 151 I C 0.669 176.797 176.117 0.019 0.000 1.140 151 I CA 0.603 61.909 61.300 0.009 0.000 1.420 151 I CB 0.935 38.944 38.000 0.015 0.000 1.387 151 I HN 0.031 nan 8.210 nan 0.000 0.553 152 S N 4.927 120.632 115.700 0.008 0.000 2.900 152 S HA 0.658 5.128 4.470 0.001 0.000 0.320 152 S C -1.171 173.466 174.600 0.061 0.000 1.130 152 S CA -0.555 57.657 58.200 0.019 0.000 0.863 152 S CB 1.253 64.393 63.200 -0.100 0.000 1.295 152 S HN 0.433 nan 8.310 nan 0.000 0.596 153 Y N -0.145 120.133 120.300 -0.036 0.000 2.549 153 Y HA 0.780 5.330 4.550 0.001 0.000 0.339 153 Y C -0.072 175.796 175.900 -0.052 0.000 1.053 153 Y CA -1.036 57.036 58.100 -0.047 0.000 1.105 153 Y CB 1.061 39.492 38.460 -0.049 0.000 1.258 153 Y HN 0.387 nan 8.280 nan 0.000 0.478 154 S N 1.786 117.522 115.700 0.060 0.000 2.400 154 S HA 0.098 4.568 4.470 0.001 0.000 0.295 154 S C 0.469 175.099 174.600 0.050 0.000 1.113 154 S CA -0.482 57.704 58.200 -0.023 0.000 1.064 154 S CB -0.231 62.953 63.200 -0.026 0.000 0.990 154 S HN 0.843 nan 8.310 nan 0.000 0.502 155 D N 3.710 124.074 120.400 -0.061 0.000 2.149 155 D HA -0.160 4.480 4.640 0.001 0.000 0.198 155 D C 1.620 177.929 176.300 0.016 0.000 0.990 155 D CA 1.306 55.311 54.000 0.008 0.000 0.839 155 D CB 0.121 40.876 40.800 -0.075 0.000 0.948 155 D HN 0.891 nan 8.370 nan 0.000 0.460 156 E N 0.649 120.839 120.200 -0.016 0.000 2.051 156 E HA -0.142 4.208 4.350 0.001 0.000 0.192 156 E C 2.192 178.787 176.600 -0.008 0.000 0.991 156 E CA 0.844 57.235 56.400 -0.015 0.000 0.799 156 E CB 0.174 29.855 29.700 -0.031 0.000 0.748 156 E HN -0.017 nan 8.360 nan 0.000 0.449 157 V N 1.304 121.211 119.914 -0.012 0.000 2.358 157 V HA -0.226 3.894 4.120 0.001 0.000 0.246 157 V C 2.507 178.603 176.094 0.003 0.000 1.047 157 V CA 1.697 63.984 62.300 -0.022 0.000 1.035 157 V CB -0.780 31.018 31.823 -0.041 0.000 0.658 157 V HN 0.471 nan 8.190 nan 0.000 0.452 158 A N 0.189 123.034 122.820 0.042 0.000 1.940 158 A HA -0.293 4.027 4.320 0.001 0.000 0.219 158 A C 2.415 180.039 177.584 0.067 0.000 1.176 158 A CA 2.316 54.382 52.037 0.047 0.000 0.631 158 A CB -0.565 18.480 19.000 0.075 0.000 0.814 158 A HN 0.529 nan 8.150 nan 0.000 0.446 159 R N -0.783 119.749 120.500 0.053 0.000 2.073 159 R HA -0.071 4.269 4.340 0.001 0.000 0.229 159 R C 2.468 178.824 176.300 0.093 0.000 1.120 159 R CA 1.643 57.785 56.100 0.070 0.000 0.967 159 R CB -0.392 29.927 30.300 0.032 0.000 0.862 159 R HN 0.470 nan 8.270 nan 0.000 0.436 160 S N 0.407 116.129 115.700 0.038 0.000 2.368 160 S HA -0.167 4.303 4.470 0.001 0.000 0.225 160 S C 1.545 176.140 174.600 -0.009 0.000 1.030 160 S CA 1.639 59.842 58.200 0.005 0.000 0.999 160 S CB -0.140 63.042 63.200 -0.030 0.000 0.844 160 S HN 0.492 nan 8.310 nan 0.000 0.459 161 E N -0.145 120.054 120.200 -0.001 0.000 2.038 161 E HA -0.172 4.178 4.350 0.001 0.000 0.195 161 E C 1.792 178.417 176.600 0.042 0.000 1.000 161 E CA 1.629 58.026 56.400 -0.005 0.000 0.803 161 E CB -0.376 29.330 29.700 0.010 0.000 0.750 161 E HN 0.670 nan 8.360 nan 0.000 0.448 162 F N 2.005 121.933 119.950 -0.037 0.000 2.171 162 F HA -0.145 4.382 4.527 0.001 0.000 0.300 162 F C 2.100 177.891 175.800 -0.016 0.000 1.090 162 F CA 1.177 59.171 58.000 -0.010 0.000 1.293 162 F CB 0.215 39.218 39.000 0.005 0.000 1.013 162 F HN -0.117 nan 8.300 nan 0.000 0.486 163 E N -0.533 119.726 120.200 0.099 0.000 2.204 163 E HA -0.138 4.212 4.350 0.001 0.000 0.194 163 E C 1.907 178.410 176.600 -0.162 0.000 0.989 163 E CA 1.675 58.085 56.400 0.017 0.000 0.824 163 E CB -0.513 29.224 29.700 0.061 0.000 0.756 163 E HN 0.544 nan 8.360 nan 0.000 0.477 164 T N -3.321 111.040 114.554 -0.321 0.000 3.091 164 T HA 0.424 4.774 4.350 0.001 0.000 0.277 164 T C 0.813 174.989 174.700 -0.874 0.000 0.996 164 T CA 0.071 61.750 62.100 -0.702 0.000 0.897 164 T CB 0.493 69.142 68.868 -0.364 0.000 1.109 164 T HN 0.038 nan 8.240 nan 0.000 0.534 165 A N 1.291 123.813 122.820 -0.496 0.000 3.063 165 A HA 0.572 4.893 4.320 0.001 0.000 0.263 165 A C 0.639 178.161 177.584 -0.103 0.000 1.736 165 A CA -0.535 51.359 52.037 -0.237 0.000 1.408 165 A CB -1.316 17.622 19.000 -0.104 0.000 1.108 165 A HN 0.388 nan 8.150 nan 0.000 0.621 166 F N 0.239 120.189 119.950 0.001 0.000 2.187 166 F HA -0.034 4.494 4.527 0.001 0.000 0.295 166 F C 1.868 177.671 175.800 0.005 0.000 1.091 166 F CA 0.810 58.808 58.000 -0.003 0.000 1.308 166 F CB -0.672 38.329 39.000 0.001 0.000 1.030 166 F HN 0.501 nan 8.300 nan 0.000 0.487 167 L N 0.783 122.110 121.223 0.174 0.000 2.046 167 L HA -0.160 4.180 4.340 0.001 0.000 0.208 167 L C 1.946 178.847 176.870 0.052 0.000 1.077 167 L CA 1.856 56.751 54.840 0.091 0.000 0.747 167 L CB -1.138 40.949 42.059 0.047 0.000 0.896 167 L HN -0.026 nan 8.230 nan 0.000 0.432 168 N N 0.007 118.725 118.700 0.030 0.000 2.244 168 N HA -0.124 4.617 4.740 0.001 0.000 0.183 168 N C 1.923 177.422 175.510 -0.018 0.000 1.016 168 N CA 1.183 54.217 53.050 -0.026 0.000 0.866 168 N CB -0.213 38.245 38.487 -0.048 0.000 0.980 168 N HN 0.424 nan 8.380 nan 0.000 0.430 169 R N 0.080 120.606 120.500 0.042 0.000 2.075 169 R HA -0.003 4.338 4.340 0.001 0.000 0.232 169 R C 2.284 178.694 176.300 0.183 0.000 1.126 169 R CA 1.151 57.304 56.100 0.089 0.000 0.963 169 R CB -0.414 29.978 30.300 0.153 0.000 0.858 169 R HN 0.116 nan 8.270 nan 0.000 0.435 170 S N 0.941 116.742 115.700 0.167 0.000 2.370 170 S HA -0.107 4.364 4.470 0.001 0.000 0.226 170 S C 1.935 176.633 174.600 0.163 0.000 1.033 170 S CA 1.101 59.406 58.200 0.174 0.000 1.011 170 S CB -0.149 63.112 63.200 0.103 0.000 0.852 170 S HN 0.218 nan 8.310 nan 0.000 0.457 171 L N 0.588 121.854 121.223 0.072 0.000 2.046 171 L HA -0.137 4.204 4.340 0.001 0.000 0.208 171 L C 2.843 179.760 176.870 0.078 0.000 1.077 171 L CA 1.199 56.067 54.840 0.045 0.000 0.747 171 L CB -0.961 41.073 42.059 -0.041 0.000 0.896 171 L HN 0.449 nan 8.230 nan 0.000 0.432 172 C N -0.985 118.307 119.300 -0.012 0.000 2.413 172 C HA -0.214 4.247 4.460 0.001 0.000 0.276 172 C C 2.722 177.634 174.990 -0.129 0.000 1.236 172 C CA 0.519 59.465 59.018 -0.120 0.000 1.735 172 C CB -0.891 26.703 27.740 -0.243 0.000 2.031 172 C HN 0.432 nan 8.230 nan 0.000 0.474 173 Y N -0.409 119.928 120.300 0.061 0.000 2.224 173 Y HA -0.146 4.404 4.550 0.001 0.000 0.289 173 Y C 2.292 178.252 175.900 0.099 0.000 1.146 173 Y CA 1.808 59.943 58.100 0.059 0.000 1.182 173 Y CB -0.863 37.625 38.460 0.046 0.000 0.983 173 Y HN 0.351 nan 8.280 nan 0.000 0.524 174 F N -0.025 120.019 119.950 0.157 0.000 2.134 174 F HA -0.230 4.297 4.527 0.001 0.000 0.299 174 F C 1.911 177.810 175.800 0.166 0.000 1.097 174 F CA 1.464 59.558 58.000 0.156 0.000 1.264 174 F CB -0.450 38.627 39.000 0.129 0.000 1.001 174 F HN -0.072 nan 8.300 nan 0.000 0.479 175 L N 0.178 121.567 121.223 0.276 0.000 2.046 175 L HA -0.238 4.103 4.340 0.001 0.000 0.208 175 L C 2.441 179.326 176.870 0.024 0.000 1.077 175 L CA 1.548 56.470 54.840 0.137 0.000 0.747 175 L CB -0.668 41.437 42.059 0.076 0.000 0.896 175 L HN 0.076 nan 8.230 nan 0.000 0.432 176 K N -0.405 119.990 120.400 -0.009 0.000 2.026 176 K HA -0.254 4.066 4.320 0.001 0.000 0.208 176 K C 2.136 178.701 176.600 -0.057 0.000 1.048 176 K CA 1.460 57.727 56.287 -0.033 0.000 0.929 176 K CB -0.208 32.267 32.500 -0.042 0.000 0.713 176 K HN 0.087 nan 8.250 nan 0.000 0.439 177 Q N 0.654 120.395 119.800 -0.099 0.000 2.173 177 Q HA -0.193 4.147 4.340 0.001 0.000 0.208 177 Q C 1.079 176.834 176.000 -0.409 0.000 0.989 177 Q CA 1.675 57.321 55.803 -0.262 0.000 0.872 177 Q CB -0.067 28.440 28.738 -0.385 0.000 0.909 177 Q HN 0.426 nan 8.270 nan 0.000 0.420 178 H N -0.205 118.724 119.070 -0.236 0.000 2.520 178 H HA 0.288 4.844 4.556 0.001 0.000 0.284 178 H C -0.215 175.053 175.328 -0.100 0.000 1.037 178 H CA 0.427 56.350 56.048 -0.209 0.000 1.168 178 H CB 0.258 29.830 29.762 -0.317 0.000 1.497 178 H HN 0.273 nan 8.280 nan 0.000 0.547 179 R N 0.130 120.628 120.500 -0.004 0.000 3.422 179 R HA -0.176 4.165 4.340 0.001 0.000 0.267 179 R C 0.549 176.888 176.300 0.065 0.000 1.074 179 R CA 0.501 56.614 56.100 0.021 0.000 0.718 179 R CB -2.484 27.828 30.300 0.019 0.000 1.157 179 R HN 0.343 nan 8.270 nan 0.000 0.440 180 I N 0.265 120.873 120.570 0.064 0.000 2.731 180 I HA 0.070 4.241 4.170 0.001 0.000 0.260 180 I C 1.493 177.637 176.117 0.045 0.000 1.138 180 I CA 0.694 62.051 61.300 0.096 0.000 1.461 180 I CB 0.217 38.257 38.000 0.065 0.000 1.128 180 I HN 0.297 nan 8.210 nan 0.000 0.438 181 I N -3.391 117.174 120.570 -0.008 0.000 2.957 181 I HA 0.482 4.653 4.170 0.001 0.000 0.310 181 I C -0.497 175.604 176.117 -0.028 0.000 1.063 181 I CA -0.586 60.682 61.300 -0.052 0.000 1.033 181 I CB 2.302 40.245 38.000 -0.095 0.000 1.230 181 I HN -0.226 nan 8.210 nan 0.000 0.447 182 D N 1.013 121.394 120.400 -0.031 0.000 2.415 182 D HA 0.102 4.742 4.640 0.001 0.000 0.269 182 D C 0.046 176.327 176.300 -0.032 0.000 1.099 182 D CA 0.236 54.225 54.000 -0.019 0.000 0.865 182 D CB 0.502 41.304 40.800 0.003 0.000 1.359 182 D HN 0.624 nan 8.370 nan 0.000 0.506 183 E N 1.613 121.787 120.200 -0.044 0.000 2.438 183 E HA 0.018 4.369 4.350 0.001 0.000 0.261 183 E C -0.120 176.446 176.600 -0.057 0.000 1.103 183 E CA 0.111 56.486 56.400 -0.042 0.000 0.959 183 E CB 0.666 30.339 29.700 -0.044 0.000 0.958 183 E HN -0.003 nan 8.360 nan 0.000 0.447 184 D N 0.524 120.904 120.400 -0.034 0.000 2.455 184 D HA -0.053 4.588 4.640 0.001 0.000 0.241 184 D C 0.697 176.957 176.300 -0.066 0.000 1.138 184 D CA -0.005 53.976 54.000 -0.033 0.000 0.877 184 D CB 1.127 41.931 40.800 0.008 0.000 1.187 184 D HN 0.110 nan 8.370 nan 0.000 0.451 185 V N 3.574 123.407 119.914 -0.134 0.000 2.358 185 V HA -0.162 3.959 4.120 0.001 0.000 0.246 185 V C 2.096 178.161 176.094 -0.049 0.000 1.047 185 V CA 1.489 63.663 62.300 -0.210 0.000 1.035 185 V CB -0.502 31.005 31.823 -0.527 0.000 0.658 185 V HN 0.614 nan 8.190 nan 0.000 0.452 186 E N -0.185 120.038 120.200 0.038 0.000 2.106 186 E HA -0.214 4.137 4.350 0.001 0.000 0.192 186 E C 2.146 178.866 176.600 0.199 0.000 0.984 186 E CA 1.097 57.588 56.400 0.151 0.000 0.806 186 E CB -0.129 29.688 29.700 0.195 0.000 0.750 186 E HN 0.727 nan 8.360 nan 0.000 0.458 187 E N 0.418 120.680 120.200 0.103 0.000 2.028 187 E HA -0.170 4.180 4.350 0.001 0.000 0.191 187 E C 2.130 178.770 176.600 0.066 0.000 0.988 187 E CA 0.587 57.031 56.400 0.073 0.000 0.799 187 E CB -0.038 29.682 29.700 0.034 0.000 0.755 187 E HN 0.055 nan 8.360 nan 0.000 0.447 188 L N 0.765 122.009 121.223 0.034 0.000 2.042 188 L HA -0.219 4.121 4.340 0.001 0.000 0.210 188 L C 2.177 179.104 176.870 0.094 0.000 1.076 188 L CA 1.770 56.625 54.840 0.025 0.000 0.749 188 L CB -0.459 41.573 42.059 -0.045 0.000 0.893 188 L HN 0.257 nan 8.230 nan 0.000 0.432 189 M N -0.823 118.854 119.600 0.128 0.000 2.117 189 M HA -0.193 4.288 4.480 0.001 0.000 0.262 189 M C 2.194 178.723 176.300 0.382 0.000 1.065 189 M CA 1.484 56.921 55.300 0.228 0.000 1.114 189 M CB -1.136 31.530 32.600 0.110 0.000 1.361 189 M HN 0.342 nan 8.290 nan 0.000 0.408 190 E N 0.248 120.674 120.200 0.375 0.000 2.049 190 E HA -0.242 4.109 4.350 0.001 0.000 0.198 190 E C 1.938 178.548 176.600 0.016 0.000 1.007 190 E CA 1.348 57.814 56.400 0.110 0.000 0.809 190 E CB -0.282 29.405 29.700 -0.023 0.000 0.749 190 E HN 0.214 nan 8.360 nan 0.000 0.450 191 L N -0.055 121.188 121.223 0.033 0.000 2.017 191 L HA -0.201 4.139 4.340 0.001 0.000 0.208 191 L C 2.162 179.040 176.870 0.014 0.000 1.073 191 L CA 1.796 56.630 54.840 -0.009 0.000 0.745 191 L CB -0.686 41.382 42.059 0.016 0.000 0.894 191 L HN 0.199 nan 8.230 nan 0.000 0.432 192 Y N 0.219 120.504 120.300 -0.026 0.000 2.181 192 Y HA -0.238 4.312 4.550 0.001 0.000 0.288 192 Y C 2.670 178.556 175.900 -0.024 0.000 1.146 192 Y CA 2.276 60.361 58.100 -0.025 0.000 1.164 192 Y CB -0.573 37.880 38.460 -0.012 0.000 0.982 192 Y HN 0.454 nan 8.280 nan 0.000 0.515 193 T N -2.587 111.983 114.554 0.026 0.000 2.904 193 T HA -0.098 4.253 4.350 0.001 0.000 0.267 193 T C 1.760 176.371 174.700 -0.149 0.000 1.059 193 T CA 1.354 63.430 62.100 -0.040 0.000 1.137 193 T CB -0.226 68.731 68.868 0.148 0.000 0.879 193 T HN 0.252 nan 8.240 nan 0.000 0.467 194 K N 0.911 121.185 120.400 -0.210 0.000 2.103 194 K HA -0.032 4.288 4.320 0.001 0.000 0.204 194 K C 2.664 179.050 176.600 -0.356 0.000 1.052 194 K CA 1.055 57.094 56.287 -0.413 0.000 0.945 194 K CB -0.208 31.885 32.500 -0.679 0.000 0.722 194 K HN 0.486 nan 8.250 nan 0.000 0.443 195 Q N 0.764 120.396 119.800 -0.281 0.000 2.077 195 Q HA -0.241 4.099 4.340 0.001 0.000 0.206 195 Q C 1.918 177.786 176.000 -0.220 0.000 0.989 195 Q CA 2.036 57.704 55.803 -0.224 0.000 0.853 195 Q CB -0.208 28.398 28.738 -0.220 0.000 0.907 195 Q HN 0.371 nan 8.270 nan 0.000 0.418 196 C N 0.063 119.175 119.300 -0.313 0.000 2.432 196 C HA 0.087 4.548 4.460 0.001 0.000 0.282 196 C C 2.446 177.358 174.990 -0.130 0.000 1.388 196 C CA 0.596 59.460 59.018 -0.257 0.000 1.777 196 C CB -1.038 26.497 27.740 -0.342 0.000 1.882 196 C HN 0.635 nan 8.230 nan 0.000 0.520 197 A N -0.369 122.394 122.820 -0.095 0.000 2.275 197 A HA 0.320 4.641 4.320 0.001 0.000 0.212 197 A C 0.690 178.310 177.584 0.061 0.000 1.201 197 A CA -0.064 51.970 52.037 -0.005 0.000 0.843 197 A CB -0.362 18.677 19.000 0.065 0.000 0.873 197 A HN 0.571 nan 8.150 nan 0.000 0.492 198 I N 1.981 122.575 120.570 0.040 0.000 2.821 198 I HA -0.043 4.127 4.170 0.001 0.000 0.294 198 I C 0.514 176.655 176.117 0.039 0.000 1.210 198 I CA 0.549 61.893 61.300 0.074 0.000 1.430 198 I CB 0.333 38.358 38.000 0.041 0.000 1.356 198 I HN 0.548 nan 8.210 nan 0.000 0.563 199 E N 8.131 128.348 120.200 0.028 0.000 2.312 199 E HA 0.850 5.200 4.350 0.001 0.000 0.267 199 E C -0.829 175.770 176.600 -0.003 0.000 0.894 199 E CA -1.066 55.322 56.400 -0.020 0.000 0.773 199 E CB 2.529 32.187 29.700 -0.070 0.000 1.241 199 E HN 0.629 nan 8.360 nan 0.000 0.432 200 M N -0.837 118.761 119.600 -0.004 0.000 2.956 200 M HA 0.394 4.875 4.480 0.001 0.000 0.272 200 M C -1.027 175.340 176.300 0.112 0.000 1.132 200 M CA -0.906 54.428 55.300 0.057 0.000 0.805 200 M CB 1.819 34.478 32.600 0.099 0.000 1.639 200 M HN 0.566 nan 8.290 nan 0.000 0.520 201 T N -1.439 113.201 114.554 0.143 0.000 2.847 201 T HA 0.360 4.711 4.350 0.001 0.000 0.279 201 T C 1.326 176.236 174.700 0.350 0.000 0.984 201 T CA -0.138 62.086 62.100 0.208 0.000 0.988 201 T CB 1.081 70.017 68.868 0.114 0.000 1.040 201 T HN 1.166 nan 8.240 nan 0.000 0.528 202 C N 0.173 119.682 119.300 0.348 0.000 2.419 202 C HA 0.014 4.475 4.460 0.001 0.000 0.281 202 C C 2.443 177.477 174.990 0.074 0.000 1.336 202 C CA 0.156 59.255 59.018 0.134 0.000 1.770 202 C CB -1.906 25.888 27.740 0.090 0.000 1.929 202 C HN 0.825 nan 8.230 nan 0.000 0.509 203 I N 2.045 122.679 120.570 0.106 0.000 2.142 203 I HA -0.172 3.999 4.170 0.001 0.000 0.240 203 I C 2.451 178.662 176.117 0.156 0.000 1.078 203 I CA 2.059 63.436 61.300 0.128 0.000 1.343 203 I CB -0.641 37.420 38.000 0.102 0.000 1.046 203 I HN 0.273 nan 8.210 nan 0.000 0.405 204 D N 0.812 121.275 120.400 0.105 0.000 2.133 204 D HA -0.204 4.437 4.640 0.001 0.000 0.195 204 D C 2.055 178.359 176.300 0.006 0.000 0.997 204 D CA 1.305 55.334 54.000 0.048 0.000 0.840 204 D CB -0.363 40.467 40.800 0.050 0.000 0.947 204 D HN 0.203 nan 8.370 nan 0.000 0.452 205 L N 0.882 122.121 121.223 0.026 0.000 2.093 205 L HA -0.008 4.333 4.340 0.001 0.000 0.208 205 L C 2.161 178.992 176.870 -0.065 0.000 1.085 205 L CA 1.520 56.335 54.840 -0.041 0.000 0.755 205 L CB -0.670 41.308 42.059 -0.135 0.000 0.904 205 L HN -0.038 nan 8.230 nan 0.000 0.435 206 A N -0.795 122.016 122.820 -0.016 0.000 1.969 206 A HA -0.175 4.146 4.320 0.001 0.000 0.218 206 A C 2.438 179.996 177.584 -0.043 0.000 1.169 206 A CA 1.233 53.279 52.037 0.015 0.000 0.635 206 A CB -0.569 18.501 19.000 0.118 0.000 0.810 206 A HN 0.377 nan 8.150 nan 0.000 0.445 207 R N 0.146 120.549 120.500 -0.162 0.000 2.075 207 R HA -0.039 4.301 4.340 0.001 0.000 0.232 207 R C 1.865 177.980 176.300 -0.309 0.000 1.126 207 R CA 1.512 57.293 56.100 -0.533 0.000 0.963 207 R CB -0.628 29.340 30.300 -0.552 0.000 0.858 207 R HN 0.638 nan 8.270 nan 0.000 0.435 208 I N -0.465 119.990 120.570 -0.192 0.000 2.179 208 I HA -0.195 3.976 4.170 0.001 0.000 0.242 208 I C 2.432 178.475 176.117 -0.123 0.000 1.088 208 I CA 1.524 62.729 61.300 -0.157 0.000 1.357 208 I CB -0.736 37.189 38.000 -0.124 0.000 1.051 208 I HN 0.263 nan 8.210 nan 0.000 0.409 209 G N 1.050 109.790 108.800 -0.101 0.000 2.422 209 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 209 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 209 G C 1.676 176.537 174.900 -0.065 0.000 1.146 209 G CA 0.567 45.626 45.100 -0.069 0.000 0.769 209 G HN 0.266 nan 8.290 nan 0.000 0.547 210 L N 0.816 121.985 121.223 -0.090 0.000 2.083 210 L HA 0.005 4.346 4.340 0.001 0.000 0.209 210 L C 2.888 179.712 176.870 -0.076 0.000 1.083 210 L CA 1.273 56.068 54.840 -0.074 0.000 0.752 210 L CB -0.372 41.632 42.059 -0.091 0.000 0.899 210 L HN 0.075 nan 8.230 nan 0.000 0.433 211 V N -0.276 119.573 119.914 -0.109 0.000 2.287 211 V HA -0.338 3.783 4.120 0.001 0.000 0.248 211 V C 2.558 178.623 176.094 -0.047 0.000 1.053 211 V CA 2.164 64.414 62.300 -0.083 0.000 1.027 211 V CB -0.615 31.139 31.823 -0.115 0.000 0.646 211 V HN 0.444 nan 8.190 nan 0.000 0.447 212 L N 0.085 121.282 121.223 -0.043 0.000 2.012 212 L HA -0.201 4.140 4.340 0.001 0.000 0.210 212 L C 2.710 179.574 176.870 -0.011 0.000 1.073 212 L CA 1.760 56.591 54.840 -0.016 0.000 0.748 212 L CB -0.814 41.239 42.059 -0.011 0.000 0.891 212 L HN 0.375 nan 8.230 nan 0.000 0.431 213 A N -0.361 122.450 122.820 -0.016 0.000 2.019 213 A HA -0.088 4.233 4.320 0.001 0.000 0.219 213 A C 1.910 179.492 177.584 -0.004 0.000 1.164 213 A CA 1.132 53.165 52.037 -0.008 0.000 0.644 213 A CB -0.493 18.504 19.000 -0.006 0.000 0.805 213 A HN 0.420 nan 8.150 nan 0.000 0.449 214 L N -0.337 120.881 121.223 -0.008 0.000 2.783 214 L HA 0.113 4.454 4.340 0.001 0.000 0.236 214 L C -0.409 176.461 176.870 -0.001 0.000 1.225 214 L CA -0.193 54.645 54.840 -0.002 0.000 1.026 214 L CB -0.350 41.707 42.059 -0.004 0.000 1.314 214 L HN 0.243 nan 8.230 nan 0.000 0.489 215 D N 1.452 121.852 120.400 -0.001 0.000 2.751 215 D HA -0.211 4.430 4.640 0.001 0.000 0.233 215 D C 1.252 177.559 176.300 0.010 0.000 1.149 215 D CA 1.244 55.247 54.000 0.005 0.000 0.682 215 D CB -0.928 39.875 40.800 0.005 0.000 1.068 215 D HN 0.714 nan 8.370 nan 0.000 0.429 216 G N -0.686 108.117 108.800 0.006 0.000 2.179 216 G HA2 -0.315 3.645 3.960 0.001 0.000 0.220 216 G HA3 -0.315 3.645 3.960 0.001 0.000 0.220 216 G C 0.330 175.232 174.900 0.004 0.000 0.990 216 G CA 0.116 45.224 45.100 0.014 0.000 0.646 216 G HN 0.458 nan 8.290 nan 0.000 0.517 217 R N 0.874 121.371 120.500 -0.004 0.000 2.410 217 R HA 0.357 4.697 4.340 0.001 0.000 0.288 217 R C -0.436 175.851 176.300 -0.021 0.000 1.051 217 R CA -0.595 55.500 56.100 -0.007 0.000 1.021 217 R CB 0.822 31.120 30.300 -0.002 0.000 1.032 217 R HN 0.253 nan 8.270 nan 0.000 0.481 218 D N 3.983 124.371 120.400 -0.020 0.000 2.383 218 D HA 0.024 4.665 4.640 0.001 0.000 0.252 218 D C -1.431 174.867 176.300 -0.003 0.000 1.166 218 D CA -1.615 52.370 54.000 -0.025 0.000 0.879 218 D CB 1.394 42.181 40.800 -0.021 0.000 1.164 218 D HN 0.271 nan 8.370 nan 0.000 0.462 219 P HA -0.118 nan 4.420 nan 0.000 0.225 219 P C 1.117 178.482 177.300 0.108 0.000 1.156 219 P CA 1.022 64.144 63.100 0.036 0.000 0.787 219 P CB 0.367 32.074 31.700 0.011 0.000 0.802 220 H N 0.685 119.749 119.070 -0.011 0.000 2.273 220 H HA -0.023 4.533 4.556 0.001 0.000 0.311 220 H C 2.134 177.463 175.328 0.003 0.000 1.057 220 H CA 1.693 57.745 56.048 0.005 0.000 1.360 220 H CB 0.180 29.944 29.762 0.003 0.000 1.414 220 H HN 0.065 nan 8.280 nan 0.000 0.516 221 S N -0.469 115.141 115.700 -0.150 0.000 2.436 221 S HA -0.023 4.448 4.470 0.001 0.000 0.228 221 S C 1.342 175.894 174.600 -0.080 0.000 1.014 221 S CA 0.841 58.921 58.200 -0.199 0.000 0.950 221 S CB 0.100 63.197 63.200 -0.172 0.000 0.784 221 S HN 0.552 nan 8.310 nan 0.000 0.504 222 S N 0.525 116.205 115.700 -0.034 0.000 2.857 222 S HA -0.183 4.287 4.470 0.001 0.000 0.268 222 S C 0.073 174.663 174.600 -0.016 0.000 1.297 222 S CA 1.130 59.320 58.200 -0.016 0.000 1.280 222 S CB -1.910 61.284 63.200 -0.009 0.000 1.562 222 S HN 1.051 nan 8.310 nan 0.000 0.661 223 E N 2.408 122.594 120.200 -0.023 0.000 2.390 223 E HA 0.397 4.748 4.350 0.001 0.000 0.261 223 E C -2.569 174.030 176.600 -0.002 0.000 1.076 223 E CA -1.866 54.526 56.400 -0.013 0.000 0.905 223 E CB 0.118 29.808 29.700 -0.016 0.000 0.984 223 E HN 0.159 nan 8.360 nan 0.000 0.427 224 P HA -0.002 nan 4.420 nan 0.000 0.271 224 P C -0.005 177.316 177.300 0.034 0.000 1.226 224 P CA 0.135 63.247 63.100 0.020 0.000 0.765 224 P CB 0.793 32.508 31.700 0.025 0.000 0.835 225 L N 2.567 123.812 121.223 0.037 0.000 2.354 225 L HA 0.212 4.552 4.340 0.001 0.000 0.212 225 L C 1.311 178.275 176.870 0.157 0.000 1.091 225 L CA 0.769 55.647 54.840 0.064 0.000 0.828 225 L CB -0.185 41.867 42.059 -0.011 0.000 0.973 225 L HN 0.447 nan 8.230 nan 0.000 0.461 226 M N -2.600 117.074 119.600 0.124 0.000 2.569 226 M HA 0.590 5.071 4.480 0.001 0.000 0.279 226 M C -2.928 173.423 176.300 0.086 0.000 1.253 226 M CA -1.897 53.496 55.300 0.155 0.000 0.867 226 M CB 1.724 34.460 32.600 0.226 0.000 1.727 226 M HN -0.370 nan 8.290 nan 0.000 0.467 227 P HA 0.101 nan 4.420 nan 0.000 0.269 227 P C 0.558 177.883 177.300 0.043 0.000 1.215 227 P CA -0.401 62.727 63.100 0.046 0.000 0.780 227 P CB 0.662 32.386 31.700 0.039 0.000 0.898 228 L N 1.713 122.954 121.223 0.029 0.000 2.012 228 L HA -0.236 4.104 4.340 0.001 0.000 0.210 228 L C 1.376 178.259 176.870 0.022 0.000 1.073 228 L CA 2.029 56.883 54.840 0.022 0.000 0.748 228 L CB -0.526 41.541 42.059 0.014 0.000 0.891 228 L HN 0.251 nan 8.230 nan 0.000 0.431 229 D N -0.550 119.864 120.400 0.022 0.000 2.149 229 D HA -0.187 4.453 4.640 0.001 0.000 0.198 229 D C 2.257 178.577 176.300 0.033 0.000 0.990 229 D CA 1.611 55.624 54.000 0.021 0.000 0.839 229 D CB -0.234 40.578 40.800 0.021 0.000 0.948 229 D HN 0.295 nan 8.370 nan 0.000 0.460 230 V N 0.964 120.907 119.914 0.048 0.000 2.379 230 V HA -0.159 3.962 4.120 0.001 0.000 0.245 230 V C 2.481 178.621 176.094 0.077 0.000 1.044 230 V CA 1.553 63.895 62.300 0.070 0.000 1.036 230 V CB -0.765 31.106 31.823 0.080 0.000 0.664 230 V HN 0.180 nan 8.190 nan 0.000 0.453 231 A N 0.104 122.962 122.820 0.064 0.000 1.908 231 A HA -0.209 4.112 4.320 0.001 0.000 0.218 231 A C 2.362 179.966 177.584 0.033 0.000 1.181 231 A CA 1.555 53.623 52.037 0.052 0.000 0.627 231 A CB -0.426 18.595 19.000 0.035 0.000 0.818 231 A HN 0.406 nan 8.150 nan 0.000 0.445 232 R N -0.487 120.024 120.500 0.018 0.000 2.092 232 R HA 0.025 4.365 4.340 0.001 0.000 0.231 232 R C 2.020 178.304 176.300 -0.027 0.000 1.119 232 R CA 1.256 57.351 56.100 -0.008 0.000 0.970 232 R CB -0.804 29.487 30.300 -0.016 0.000 0.864 232 R HN 0.643 nan 8.270 nan 0.000 0.440 233 I N 0.231 120.796 120.570 -0.008 0.000 2.226 233 I HA -0.327 3.843 4.170 0.001 0.000 0.245 233 I C 2.422 178.550 176.117 0.017 0.000 1.100 233 I CA 1.049 62.326 61.300 -0.039 0.000 1.374 233 I CB -0.345 37.684 38.000 0.050 0.000 1.057 233 I HN 0.114 nan 8.210 nan 0.000 0.413 234 C N 0.947 120.320 119.300 0.121 0.000 2.413 234 C HA -0.199 4.261 4.460 0.001 0.000 0.277 234 C C 2.734 177.797 174.990 0.121 0.000 1.228 234 C CA 1.039 60.166 59.018 0.181 0.000 1.731 234 C CB -1.007 26.817 27.740 0.139 0.000 2.042 234 C HN 0.430 nan 8.230 nan 0.000 0.468 235 K N 0.480 120.908 120.400 0.048 0.000 2.147 235 K HA -0.155 4.165 4.320 0.001 0.000 0.205 235 K C 2.059 178.656 176.600 -0.005 0.000 1.049 235 K CA 1.960 58.261 56.287 0.023 0.000 0.936 235 K CB -0.425 32.076 32.500 0.001 0.000 0.722 235 K HN 0.785 nan 8.250 nan 0.000 0.446 236 T N -0.727 113.776 114.554 -0.086 0.000 2.737 236 T HA -0.131 4.220 4.350 0.001 0.000 0.265 236 T C 1.774 176.389 174.700 -0.142 0.000 1.038 236 T CA 0.926 62.926 62.100 -0.167 0.000 1.144 236 T CB -0.465 68.220 68.868 -0.306 0.000 0.866 236 T HN 0.001 nan 8.240 nan 0.000 0.434 237 F N 1.583 121.557 119.950 0.040 0.000 2.216 237 F HA 0.227 4.754 4.527 0.001 0.000 0.300 237 F C 2.535 178.359 175.800 0.040 0.000 1.085 237 F CA 0.731 58.756 58.000 0.042 0.000 1.326 237 F CB -0.831 38.193 39.000 0.039 0.000 1.027 237 F HN 0.129 nan 8.300 nan 0.000 0.497 238 M N -0.936 118.782 119.600 0.195 0.000 2.460 238 M HA -0.123 4.358 4.480 0.001 0.000 0.263 238 M C 1.744 178.109 176.300 0.108 0.000 1.071 238 M CA 0.702 56.071 55.300 0.115 0.000 1.096 238 M CB -0.234 32.412 32.600 0.077 0.000 1.408 238 M HN 0.001 nan 8.290 nan 0.000 0.463 239 V N -0.786 119.200 119.914 0.120 0.000 2.492 239 V HA -0.119 4.002 4.120 0.001 0.000 0.241 239 V C 2.501 178.695 176.094 0.166 0.000 1.041 239 V CA 2.001 64.402 62.300 0.168 0.000 1.057 239 V CB -0.594 31.327 31.823 0.163 0.000 0.711 239 V HN 0.549 nan 8.190 nan 0.000 0.468 240 T N -1.743 112.893 114.554 0.137 0.000 2.942 240 T HA -0.115 4.235 4.350 0.001 0.000 0.265 240 T C 1.144 175.922 174.700 0.130 0.000 1.062 240 T CA 1.147 63.324 62.100 0.128 0.000 1.139 240 T CB -0.419 68.516 68.868 0.111 0.000 0.883 240 T HN 0.666 nan 8.240 nan 0.000 0.468 241 C N -0.184 119.209 119.300 0.155 0.000 3.573 241 C HA 0.790 5.250 4.460 0.001 0.000 0.319 241 C C 1.849 176.911 174.990 0.120 0.000 2.699 241 C CA -0.915 58.181 59.018 0.130 0.000 1.507 241 C CB -0.646 27.179 27.740 0.142 0.000 2.945 241 C HN 0.440 nan 8.230 nan 0.000 0.438 242 G N 0.886 109.738 108.800 0.087 0.000 2.683 242 G HA2 0.180 4.141 3.960 0.001 0.000 0.213 242 G HA3 0.180 4.141 3.960 0.001 0.000 0.213 242 G C 0.974 175.861 174.900 -0.021 0.000 1.142 242 G CA 0.441 45.563 45.100 0.037 0.000 0.793 242 G HN 0.458 nan 8.290 nan 0.000 0.534 243 M N 0.291 119.873 119.600 -0.030 0.000 2.869 243 M HA 0.355 4.835 4.480 0.001 0.000 0.338 243 M C 0.406 176.765 176.300 0.098 0.000 1.227 243 M CA -1.605 53.658 55.300 -0.060 0.000 0.946 243 M CB -1.131 31.352 32.600 -0.194 0.000 1.299 243 M HN 0.240 nan 8.290 nan 0.000 0.518 244 Y N 1.834 122.118 120.300 -0.027 0.000 2.817 244 Y HA -0.487 4.063 4.550 0.001 0.000 0.471 244 Y C 0.576 176.478 175.900 0.004 0.000 1.142 244 Y CA 2.356 60.453 58.100 -0.005 0.000 2.725 244 Y CB -1.166 37.293 38.460 -0.001 0.000 1.169 244 Y HN 0.501 nan 8.280 nan 0.000 0.619 245 N N 0.070 118.600 118.700 -0.283 0.000 2.314 245 N HA 0.233 4.973 4.740 0.001 0.000 0.200 245 N C -0.033 175.415 175.510 -0.102 0.000 1.135 245 N CA 0.502 53.352 53.050 -0.333 0.000 0.835 245 N CB 0.002 38.228 38.487 -0.435 0.000 0.989 245 N HN 0.413 nan 8.380 nan 0.000 0.478 246 S N -2.044 113.648 115.700 -0.014 0.000 3.021 246 S HA 0.232 4.702 4.470 0.001 0.000 0.252 246 S C 0.882 175.533 174.600 0.084 0.000 0.996 246 S CA -0.661 57.559 58.200 0.034 0.000 1.084 246 S CB 0.450 63.686 63.200 0.060 0.000 1.021 246 S HN -0.046 nan 8.310 nan 0.000 0.566 247 S N 1.875 117.613 115.700 0.063 0.000 2.399 247 S HA 0.007 4.478 4.470 0.001 0.000 0.231 247 S C 2.052 176.731 174.600 0.133 0.000 1.022 247 S CA 1.471 59.737 58.200 0.109 0.000 0.983 247 S CB -0.637 62.612 63.200 0.081 0.000 0.803 247 S HN 0.764 nan 8.310 nan 0.000 0.480 248 G N 1.055 109.893 108.800 0.063 0.000 2.394 248 G HA2 -0.168 3.793 3.960 0.001 0.000 0.215 248 G HA3 -0.168 3.793 3.960 0.001 0.000 0.215 248 G C 1.206 176.112 174.900 0.009 0.000 1.165 248 G CA 0.686 45.797 45.100 0.019 0.000 0.784 248 G HN 0.549 nan 8.290 nan 0.000 0.535 249 E N -0.523 119.697 120.200 0.034 0.000 2.085 249 E HA -0.158 4.192 4.350 0.001 0.000 0.194 249 E C 2.032 178.664 176.600 0.054 0.000 0.994 249 E CA 0.795 57.211 56.400 0.026 0.000 0.801 249 E CB -0.261 29.462 29.700 0.039 0.000 0.743 249 E HN 0.391 nan 8.360 nan 0.000 0.453 250 F N 0.966 120.909 119.950 -0.012 0.000 2.102 250 F HA -0.163 4.364 4.527 0.001 0.000 0.298 250 F C 2.124 177.936 175.800 0.020 0.000 1.105 250 F CA 1.625 59.630 58.000 0.009 0.000 1.239 250 F CB -0.480 38.539 39.000 0.031 0.000 0.991 250 F HN 0.087 nan 8.300 nan 0.000 0.474 251 A N 0.502 123.410 122.820 0.146 0.000 1.948 251 A HA -0.205 4.116 4.320 0.001 0.000 0.220 251 A C 2.266 179.740 177.584 -0.183 0.000 1.177 251 A CA 2.161 54.217 52.037 0.032 0.000 0.636 251 A CB -1.224 17.743 19.000 -0.055 0.000 0.815 251 A HN 0.538 nan 8.150 nan 0.000 0.449 252 I N -1.086 119.376 120.570 -0.180 0.000 2.286 252 I HA -0.163 4.007 4.170 0.001 0.000 0.245 252 I C 2.172 178.197 176.117 -0.155 0.000 1.104 252 I CA 1.133 62.323 61.300 -0.183 0.000 1.397 252 I CB -0.075 37.842 38.000 -0.138 0.000 1.072 252 I HN 0.169 nan 8.210 nan 0.000 0.417 253 K N -0.183 120.109 120.400 -0.181 0.000 2.323 253 K HA 0.138 4.459 4.320 0.001 0.000 0.197 253 K C 1.616 178.052 176.600 -0.273 0.000 1.043 253 K CA 0.823 56.995 56.287 -0.193 0.000 0.997 253 K CB 0.779 33.175 32.500 -0.173 0.000 0.807 253 K HN 0.231 nan 8.250 nan 0.000 0.497 254 V N -1.279 118.371 119.914 -0.439 0.000 3.102 254 V HA 0.212 4.332 4.120 0.001 0.000 0.225 254 V C 1.068 177.018 176.094 -0.240 0.000 1.301 254 V CA 0.627 62.631 62.300 -0.494 0.000 1.308 254 V CB 0.407 31.572 31.823 -1.097 0.000 1.129 254 V HN 0.347 nan 8.190 nan 0.000 0.502 255 G N 1.867 110.576 108.800 -0.153 0.000 2.130 255 G HA2 -0.178 3.782 3.960 0.001 0.000 0.216 255 G HA3 -0.178 3.782 3.960 0.001 0.000 0.216 255 G C -0.033 175.003 174.900 0.225 0.000 0.999 255 G CA 0.310 45.568 45.100 0.263 0.000 0.686 255 G HN 0.884 nan 8.290 nan 0.000 0.515 256 I N -2.996 117.703 120.570 0.214 0.000 2.828 256 I HA 0.766 4.937 4.170 0.001 0.000 0.302 256 I C -2.699 173.598 176.117 0.300 0.000 1.101 256 I CA -3.373 58.044 61.300 0.195 0.000 1.031 256 I CB 2.159 40.257 38.000 0.163 0.000 1.231 256 I HN -0.153 nan 8.210 nan 0.000 0.427 257 P HA 0.279 nan 4.420 nan 0.000 0.265 257 P C -0.922 176.443 177.300 0.108 0.000 1.222 257 P CA 0.225 63.398 63.100 0.122 0.000 0.767 257 P CB 0.684 32.416 31.700 0.053 0.000 0.801 258 A N 3.143 125.989 122.820 0.042 0.000 2.498 258 A HA 0.762 5.083 4.320 0.001 0.000 0.298 258 A C -0.990 176.505 177.584 -0.148 0.000 1.075 258 A CA -0.652 51.327 52.037 -0.097 0.000 0.714 258 A CB 1.616 20.449 19.000 -0.279 0.000 1.299 258 A HN 0.302 nan 8.150 nan 0.000 0.407 259 K N 0.632 120.959 120.400 -0.121 0.000 2.397 259 K HA 0.669 4.990 4.320 0.001 0.000 0.253 259 K C -0.295 176.239 176.600 -0.110 0.000 0.932 259 K CA 0.046 56.279 56.287 -0.090 0.000 0.795 259 K CB 1.610 34.092 32.500 -0.030 0.000 1.159 259 K HN 0.934 nan 8.250 nan 0.000 0.424 260 S N 1.221 116.863 115.700 -0.097 0.000 2.704 260 S HA 0.923 5.393 4.470 0.001 0.000 0.305 260 S C 0.002 174.589 174.600 -0.022 0.000 1.107 260 S CA -0.657 57.502 58.200 -0.068 0.000 0.993 260 S CB 1.715 64.873 63.200 -0.069 0.000 1.110 260 S HN 0.694 nan 8.310 nan 0.000 0.534 261 G N -0.662 108.143 108.800 0.008 0.000 2.672 261 G HA2 0.512 4.472 3.960 0.001 0.000 0.292 261 G HA3 0.512 4.472 3.960 0.001 0.000 0.292 261 G C 0.436 175.358 174.900 0.037 0.000 1.375 261 G CA -0.358 44.752 45.100 0.017 0.000 0.890 261 G HN 1.446 nan 8.290 nan 0.000 0.476 262 V N -0.990 118.939 119.914 0.025 0.000 3.078 262 V HA -0.038 4.083 4.120 0.001 0.000 0.265 262 V C 2.148 178.254 176.094 0.020 0.000 1.122 262 V CA 2.099 64.424 62.300 0.043 0.000 1.141 262 V CB -0.513 31.361 31.823 0.084 0.000 0.735 262 V HN 0.808 nan 8.190 nan 0.000 0.498 263 S N 0.003 115.713 115.700 0.016 0.000 2.607 263 S HA 0.376 4.846 4.470 0.001 0.000 0.224 263 S C 1.675 176.320 174.600 0.076 0.000 0.969 263 S CA 0.628 58.831 58.200 0.005 0.000 0.927 263 S CB -0.006 63.177 63.200 -0.028 0.000 0.772 263 S HN 1.763 nan 8.310 nan 0.000 0.533 264 G N 0.143 109.017 108.800 0.124 0.000 2.144 264 G HA2 -0.065 3.895 3.960 0.001 0.000 0.218 264 G HA3 -0.065 3.895 3.960 0.001 0.000 0.218 264 G C 0.285 175.339 174.900 0.256 0.000 0.988 264 G CA -0.404 44.797 45.100 0.168 0.000 0.659 264 G HN 1.022 nan 8.290 nan 0.000 0.522 265 G N -0.329 108.648 108.800 0.295 0.000 2.444 265 G HA2 0.624 4.584 3.960 0.001 0.000 0.268 265 G HA3 0.624 4.584 3.960 0.001 0.000 0.268 265 G C -0.243 174.610 174.900 -0.078 0.000 1.203 265 G CA -0.472 44.702 45.100 0.123 0.000 0.835 265 G HN 0.738 nan 8.290 nan 0.000 0.543 266 I N 1.483 121.916 120.570 -0.228 0.000 2.512 266 I HA 0.222 4.393 4.170 0.001 0.000 0.287 266 I C -0.967 175.021 176.117 -0.216 0.000 1.069 266 I CA -0.802 60.394 61.300 -0.174 0.000 1.056 266 I CB 2.169 40.103 38.000 -0.110 0.000 1.229 266 I HN 0.320 nan 8.210 nan 0.000 0.429 267 L N 7.016 128.142 121.223 -0.161 0.000 2.282 267 L HA 0.920 5.261 4.340 0.001 0.000 0.288 267 L C -0.467 176.357 176.870 -0.077 0.000 1.033 267 L CA 0.019 54.782 54.840 -0.128 0.000 0.807 267 L CB 1.257 43.258 42.059 -0.097 0.000 1.209 267 L HN 0.692 nan 8.230 nan 0.000 0.423 268 A N 4.345 127.136 122.820 -0.049 0.000 2.414 268 A HA 0.958 5.278 4.320 0.001 0.000 0.306 268 A C -1.069 176.513 177.584 -0.004 0.000 1.054 268 A CA -0.153 51.884 52.037 0.001 0.000 0.724 268 A CB 1.600 20.633 19.000 0.055 0.000 1.267 268 A HN 1.250 nan 8.150 nan 0.000 0.418 269 A N 1.559 124.386 122.820 0.012 0.000 2.340 269 A HA 0.611 4.932 4.320 0.001 0.000 0.297 269 A C -0.927 176.664 177.584 0.012 0.000 1.195 269 A CA -0.385 51.654 52.037 0.002 0.000 0.769 269 A CB 0.881 19.879 19.000 -0.003 0.000 1.163 269 A HN 1.179 nan 8.150 nan 0.000 0.472 270 V N 4.548 124.469 119.914 0.011 0.000 2.334 270 V HA 0.262 4.382 4.120 0.001 0.000 0.267 270 V C -2.337 173.762 176.094 0.008 0.000 1.040 270 V CA -1.678 60.631 62.300 0.016 0.000 0.866 270 V CB 0.892 32.735 31.823 0.033 0.000 1.019 270 V HN 0.724 nan 8.190 nan 0.000 0.468 271 P HA 0.157 nan 4.420 nan 0.000 0.261 271 P C 1.133 178.433 177.300 0.001 0.000 1.183 271 P CA 1.414 64.508 63.100 -0.010 0.000 0.761 271 P CB 0.590 32.273 31.700 -0.028 0.000 0.785 272 G N 3.330 112.134 108.800 0.007 0.000 2.212 272 G HA2 -0.342 3.619 3.960 0.001 0.000 0.266 272 G HA3 -0.342 3.619 3.960 0.001 0.000 0.266 272 G C 1.089 176.008 174.900 0.031 0.000 0.978 272 G CA 0.431 45.541 45.100 0.016 0.000 0.632 272 G HN 0.541 nan 8.290 nan 0.000 0.537 273 R N -0.844 119.679 120.500 0.038 0.000 2.342 273 R HA 0.485 4.826 4.340 0.001 0.000 0.179 273 R C 0.992 177.335 176.300 0.071 0.000 0.989 273 R CA 1.204 57.344 56.100 0.067 0.000 1.125 273 R CB 0.408 30.759 30.300 0.085 0.000 1.211 273 R HN 0.965 nan 8.270 nan 0.000 0.568 274 C N -1.529 117.791 119.300 0.034 0.000 3.307 274 C HA 0.795 5.255 4.460 0.001 0.000 0.333 274 C C -0.064 174.914 174.990 -0.021 0.000 1.291 274 C CA -1.196 57.817 59.018 -0.009 0.000 1.273 274 C CB 1.022 28.687 27.740 -0.124 0.000 1.580 274 C HN 0.427 nan 8.230 nan 0.000 0.481 275 G N 0.480 109.272 108.800 -0.013 0.000 2.371 275 G HA2 0.749 4.709 3.960 0.001 0.000 0.326 275 G HA3 0.749 4.709 3.960 0.001 0.000 0.326 275 G C -1.150 173.726 174.900 -0.040 0.000 1.127 275 G CA -0.709 44.377 45.100 -0.023 0.000 0.885 275 G HN 0.906 nan 8.290 nan 0.000 0.477 276 I N 0.934 121.473 120.570 -0.053 0.000 2.498 276 I HA 0.553 4.724 4.170 0.001 0.000 0.290 276 I C 0.348 176.415 176.117 -0.083 0.000 1.032 276 I CA -0.841 60.416 61.300 -0.071 0.000 1.073 276 I CB 2.629 40.592 38.000 -0.063 0.000 1.251 276 I HN 0.590 nan 8.210 nan 0.000 0.426 277 G N 5.154 113.894 108.800 -0.100 0.000 2.590 277 G HA2 0.679 4.639 3.960 0.001 0.000 0.310 277 G HA3 0.679 4.639 3.960 0.001 0.000 0.310 277 G C -1.258 173.510 174.900 -0.220 0.000 1.347 277 G CA -0.389 44.596 45.100 -0.192 0.000 0.963 277 G HN 0.323 nan 8.290 nan 0.000 0.494 278 V N 1.712 121.431 119.914 -0.325 0.000 2.735 278 V HA 0.669 4.790 4.120 0.001 0.000 0.310 278 V C -1.218 174.604 176.094 -0.452 0.000 1.061 278 V CA -0.784 61.373 62.300 -0.240 0.000 0.913 278 V CB 1.886 33.653 31.823 -0.092 0.000 1.005 278 V HN 0.612 nan 8.190 nan 0.000 0.428 279 F N 1.670 121.635 119.950 0.024 0.000 2.536 279 F HA 0.782 5.309 4.527 0.001 0.000 0.322 279 F C 0.518 176.335 175.800 0.028 0.000 1.144 279 F CA -0.779 57.232 58.000 0.019 0.000 0.924 279 F CB 2.399 41.405 39.000 0.011 0.000 1.181 279 F HN 0.570 nan 8.300 nan 0.000 0.438 280 G N 3.961 112.898 108.800 0.229 0.000 2.845 280 G HA2 0.450 4.411 3.960 0.001 0.000 0.282 280 G HA3 0.450 4.411 3.960 0.001 0.000 0.282 280 G C -2.625 172.352 174.900 0.128 0.000 1.546 280 G CA -1.487 43.703 45.100 0.151 0.000 1.089 280 G HN 0.301 nan 8.290 nan 0.000 0.558 281 P HA -0.043 nan 4.420 nan 0.000 0.221 281 P C 1.254 178.593 177.300 0.065 0.000 1.145 281 P CA 1.061 64.201 63.100 0.066 0.000 0.795 281 P CB 0.414 32.132 31.700 0.030 0.000 0.775 282 A N 0.442 123.307 122.820 0.074 0.000 2.444 282 A HA 0.235 4.555 4.320 0.001 0.000 0.287 282 A C 0.054 177.693 177.584 0.092 0.000 1.195 282 A CA 0.025 52.110 52.037 0.080 0.000 0.858 282 A CB -0.994 18.058 19.000 0.087 0.000 1.117 282 A HN 0.071 nan 8.150 nan 0.000 0.521 283 L N 2.673 123.949 121.223 0.089 0.000 2.357 283 L HA 0.312 4.653 4.340 0.001 0.000 0.273 283 L C 0.526 177.454 176.870 0.097 0.000 1.080 283 L CA -1.037 53.858 54.840 0.092 0.000 0.803 283 L CB 1.110 43.225 42.059 0.094 0.000 1.174 283 L HN 0.867 nan 8.230 nan 0.000 0.443 284 D N 0.136 120.591 120.400 0.093 0.000 2.380 284 D HA -0.058 4.582 4.640 0.001 0.000 0.254 284 D C 0.440 176.790 176.300 0.083 0.000 1.288 284 D CA -0.346 53.706 54.000 0.088 0.000 1.008 284 D CB 0.375 41.218 40.800 0.072 0.000 1.099 284 D HN 0.622 nan 8.370 nan 0.000 0.537 285 D N -1.829 118.615 120.400 0.072 0.000 2.349 285 D HA -0.079 4.562 4.640 0.001 0.000 0.224 285 D C 0.819 177.161 176.300 0.070 0.000 1.029 285 D CA 0.427 54.466 54.000 0.066 0.000 0.879 285 D CB -0.117 40.714 40.800 0.053 0.000 0.906 285 D HN 0.253 nan 8.370 nan 0.000 0.528 286 K N -0.086 120.362 120.400 0.080 0.000 2.374 286 K HA 0.247 4.567 4.320 0.001 0.000 0.196 286 K C 1.202 177.892 176.600 0.150 0.000 1.023 286 K CA 0.485 56.835 56.287 0.105 0.000 1.103 286 K CB 0.717 33.266 32.500 0.082 0.000 0.848 286 K HN 0.293 nan 8.250 nan 0.000 0.528 287 G N 2.083 110.954 108.800 0.118 0.000 2.143 287 G HA2 -0.268 3.693 3.960 0.001 0.000 0.248 287 G HA3 -0.268 3.693 3.960 0.001 0.000 0.248 287 G C -0.364 174.595 174.900 0.097 0.000 0.991 287 G CA 0.092 45.261 45.100 0.114 0.000 0.689 287 G HN 0.429 nan 8.290 nan 0.000 0.522 288 N N -0.148 118.606 118.700 0.090 0.000 2.466 288 N HA 0.534 5.275 4.740 0.001 0.000 0.294 288 N C 0.185 175.736 175.510 0.070 0.000 1.129 288 N CA -0.105 52.984 53.050 0.066 0.000 0.931 288 N CB 1.314 39.833 38.487 0.053 0.000 1.193 288 N HN 0.125 nan 8.380 nan 0.000 0.500 289 S N 1.309 117.048 115.700 0.064 0.000 2.596 289 S HA -0.044 4.427 4.470 0.001 0.000 0.298 289 S C 0.981 175.626 174.600 0.074 0.000 1.255 289 S CA -0.373 57.873 58.200 0.076 0.000 1.083 289 S CB -0.016 63.231 63.200 0.077 0.000 0.837 289 S HN 0.507 nan 8.310 nan 0.000 0.499 290 L N 6.473 127.745 121.223 0.081 0.000 2.049 290 L HA 0.020 4.361 4.340 0.001 0.000 0.203 290 L C 2.667 179.563 176.870 0.044 0.000 1.074 290 L CA 2.621 57.502 54.840 0.067 0.000 0.749 290 L CB -1.376 40.748 42.059 0.109 0.000 0.907 290 L HN 0.916 nan 8.230 nan 0.000 0.439 291 T N -2.978 111.634 114.554 0.097 0.000 2.720 291 T HA -0.106 4.245 4.350 0.001 0.000 0.268 291 T C 1.990 176.736 174.700 0.077 0.000 1.037 291 T CA 1.064 63.231 62.100 0.112 0.000 1.144 291 T CB -1.702 67.249 68.868 0.138 0.000 0.864 291 T HN 0.412 nan 8.240 nan 0.000 0.444 292 G N 1.235 110.082 108.800 0.078 0.000 2.459 292 G HA2 -0.160 3.801 3.960 0.001 0.000 0.217 292 G HA3 -0.160 3.801 3.960 0.001 0.000 0.217 292 G C 1.688 176.633 174.900 0.075 0.000 1.183 292 G CA 1.075 46.218 45.100 0.071 0.000 0.776 292 G HN 0.489 nan 8.290 nan 0.000 0.552 293 V N 0.944 120.906 119.914 0.080 0.000 2.343 293 V HA -0.136 3.985 4.120 0.001 0.000 0.247 293 V C 2.874 178.970 176.094 0.004 0.000 1.051 293 V CA 1.885 64.254 62.300 0.115 0.000 1.036 293 V CB -0.331 31.581 31.823 0.149 0.000 0.654 293 V HN 0.196 nan 8.190 nan 0.000 0.451 294 K N -0.098 120.249 120.400 -0.088 0.000 2.063 294 K HA -0.155 4.166 4.320 0.001 0.000 0.208 294 K C 2.095 178.644 176.600 -0.085 0.000 1.048 294 K CA 1.292 57.467 56.287 -0.186 0.000 0.928 294 K CB -0.829 31.416 32.500 -0.426 0.000 0.713 294 K HN 0.377 nan 8.250 nan 0.000 0.442 295 L N 1.230 122.446 121.223 -0.011 0.000 2.046 295 L HA -0.108 4.232 4.340 0.001 0.000 0.208 295 L C 2.073 178.940 176.870 -0.004 0.000 1.077 295 L CA 1.453 56.306 54.840 0.021 0.000 0.747 295 L CB -0.466 41.641 42.059 0.080 0.000 0.896 295 L HN 0.069 nan 8.230 nan 0.000 0.432 296 L N -0.877 120.360 121.223 0.023 0.000 2.109 296 L HA -0.150 4.190 4.340 0.001 0.000 0.207 296 L C 2.482 179.323 176.870 -0.047 0.000 1.086 296 L CA 1.087 55.946 54.840 0.032 0.000 0.760 296 L CB -0.547 41.587 42.059 0.126 0.000 0.910 296 L HN 0.343 nan 8.230 nan 0.000 0.437 297 E N -0.054 120.090 120.200 -0.093 0.000 2.085 297 E HA -0.286 4.064 4.350 0.001 0.000 0.194 297 E C 2.183 178.699 176.600 -0.141 0.000 0.994 297 E CA 1.180 57.498 56.400 -0.137 0.000 0.801 297 E CB -0.094 29.522 29.700 -0.141 0.000 0.743 297 E HN 0.226 nan 8.360 nan 0.000 0.453 298 R N 1.211 121.600 120.500 -0.186 0.000 2.066 298 R HA -0.128 4.212 4.340 0.001 0.000 0.232 298 R C 2.113 178.216 176.300 -0.328 0.000 1.131 298 R CA 1.077 56.977 56.100 -0.333 0.000 0.955 298 R CB -0.748 29.240 30.300 -0.519 0.000 0.851 298 R HN 0.169 nan 8.270 nan 0.000 0.432 299 L N 0.251 121.374 121.223 -0.166 0.000 2.056 299 L HA -0.028 4.313 4.340 0.001 0.000 0.207 299 L C 2.335 179.314 176.870 0.180 0.000 1.078 299 L CA 2.151 57.059 54.840 0.113 0.000 0.749 299 L CB -0.966 41.211 42.059 0.197 0.000 0.901 299 L HN 0.344 nan 8.230 nan 0.000 0.433 300 S N -0.835 114.902 115.700 0.062 0.000 2.356 300 S HA -0.269 4.201 4.470 0.001 0.000 0.223 300 S C 2.200 176.822 174.600 0.038 0.000 1.032 300 S CA 1.741 59.977 58.200 0.060 0.000 1.005 300 S CB -0.269 62.917 63.200 -0.023 0.000 0.867 300 S HN 0.481 nan 8.310 nan 0.000 0.449 301 K N -0.158 120.224 120.400 -0.029 0.000 2.032 301 K HA -0.114 4.206 4.320 0.001 0.000 0.209 301 K C 2.044 178.609 176.600 -0.059 0.000 1.048 301 K CA 1.966 58.222 56.287 -0.051 0.000 0.927 301 K CB -0.571 31.877 32.500 -0.087 0.000 0.712 301 K HN 0.388 nan 8.250 nan 0.000 0.441 302 T N -0.327 114.172 114.554 -0.091 0.000 2.746 302 T HA -0.134 4.216 4.350 0.001 0.000 0.267 302 T C 0.964 175.454 174.700 -0.350 0.000 1.039 302 T CA 1.420 63.386 62.100 -0.223 0.000 1.142 302 T CB -0.210 68.521 68.868 -0.229 0.000 0.866 302 T HN 0.296 nan 8.240 nan 0.000 0.444 303 Y N 0.975 121.323 120.300 0.081 0.000 2.507 303 Y HA 0.346 4.896 4.550 0.000 0.000 0.254 303 Y C 1.004 176.933 175.900 0.048 0.000 1.171 303 Y CA -0.721 57.418 58.100 0.066 0.000 1.238 303 Y CB -0.161 38.394 38.460 0.158 0.000 1.148 303 Y HN -0.007 nan 8.280 nan 0.000 0.525 304 S N 0.672 116.443 115.700 0.119 0.000 3.524 304 S HA -0.218 4.253 4.470 0.001 0.000 0.377 304 S C 0.938 175.599 174.600 0.103 0.000 0.949 304 S CA 0.490 58.738 58.200 0.080 0.000 1.264 304 S CB -1.789 61.441 63.200 0.050 0.000 0.918 304 S HN 0.539 nan 8.310 nan 0.000 0.517 305 L N 0.011 121.307 121.223 0.121 0.000 2.313 305 L HA 0.078 4.419 4.340 0.001 0.000 0.214 305 L C 1.624 178.532 176.870 0.064 0.000 1.119 305 L CA 0.566 55.474 54.840 0.113 0.000 0.809 305 L CB -0.140 41.996 42.059 0.130 0.000 0.933 305 L HN 0.572 nan 8.230 nan 0.000 0.449 306 S N 0.915 116.651 115.700 0.060 0.000 2.552 306 S HA 0.022 4.492 4.470 0.001 0.000 0.289 306 S C 1.315 175.919 174.600 0.007 0.000 1.304 306 S CA -0.427 57.815 58.200 0.070 0.000 1.063 306 S CB 0.548 63.828 63.200 0.133 0.000 0.848 306 S HN 0.340 nan 8.310 nan 0.000 0.499 307 I N 2.070 122.560 120.570 -0.133 0.000 3.251 307 I HA 0.261 4.432 4.170 0.001 0.000 0.277 307 I C -0.051 175.859 176.117 -0.345 0.000 1.268 307 I CA -0.125 61.005 61.300 -0.283 0.000 1.449 307 I CB -0.172 37.582 38.000 -0.411 0.000 1.083 307 I HN 0.339 nan 8.210 nan 0.000 0.464 308 F N 0.000 119.954 119.950 0.006 0.000 2.286 308 F HA 0.000 4.527 4.527 0.001 0.000 0.279 308 F CA 0.000 58.001 58.000 0.002 0.000 1.383 308 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 308 F HN 0.000 nan 8.300 nan 0.000 0.574