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_C DATA FIRST_RESID 4 DATA SEQUENCE YNQEELVRFV EEAKQYARYG KVADYIPALG KANPNELSIA IYTPDDEVVS DATA SEQUENCE AGDVTVKVTL QSISKIIALA LVLIDRGEDE VFHKVGMEPX XXXXXXXXXX DATA SEQUENCE XXXXXKPLNP 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 SLSI 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 0.000 175.882 175.900 -0.030 0.000 1.272 4 Y CA 0.000 58.018 58.100 -0.136 0.000 1.940 4 Y CB 0.000 38.284 38.460 -0.294 0.000 1.050 5 N N 2.657 121.439 118.700 0.137 0.000 2.434 5 N HA 0.085 4.824 4.740 -0.001 0.000 0.272 5 N C 1.028 176.551 175.510 0.021 0.000 1.040 5 N CA -0.077 53.007 53.050 0.057 0.000 0.956 5 N CB 1.522 40.025 38.487 0.028 0.000 1.108 5 N HN 0.888 nan 8.380 nan 0.000 0.481 6 Q N 3.660 123.462 119.800 0.003 0.000 2.045 6 Q HA -0.257 4.083 4.340 -0.001 0.000 0.206 6 Q C 0.901 176.879 176.000 -0.036 0.000 0.991 6 Q CA 2.304 58.098 55.803 -0.015 0.000 0.851 6 Q CB -0.034 28.693 28.738 -0.017 0.000 0.911 6 Q HN 0.757 nan 8.270 nan 0.000 0.418 7 E N 0.214 120.387 120.200 -0.044 0.000 2.150 7 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 7 E C 1.857 178.385 176.600 -0.121 0.000 0.985 7 E CA 1.178 57.542 56.400 -0.061 0.000 0.814 7 E CB -0.164 29.508 29.700 -0.046 0.000 0.752 7 E HN 0.609 nan 8.360 nan 0.000 0.466 8 E N 0.261 120.361 120.200 -0.167 0.000 2.077 8 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 8 E C 1.819 178.100 176.600 -0.531 0.000 0.989 8 E CA 0.656 56.826 56.400 -0.383 0.000 0.800 8 E CB 0.002 29.496 29.700 -0.342 0.000 0.746 8 E HN 0.133 nan 8.360 nan 0.000 0.452 9 L N 0.314 121.405 121.223 -0.220 0.000 2.046 9 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 9 L C 2.260 179.128 176.870 -0.004 0.000 1.077 9 L CA 1.267 56.073 54.840 -0.058 0.000 0.747 9 L CB -0.507 41.571 42.059 0.033 0.000 0.896 9 L HN 0.070 nan 8.230 nan 0.000 0.432 10 V N -0.128 119.768 119.914 -0.031 0.000 2.407 10 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 10 V C 2.733 178.844 176.094 0.029 0.000 1.055 10 V CA 1.568 63.873 62.300 0.009 0.000 1.049 10 V CB -0.717 31.103 31.823 -0.005 0.000 0.662 10 V HN 0.435 nan 8.190 nan 0.000 0.455 11 R N -0.916 119.567 120.500 -0.029 0.000 2.090 11 R HA -0.035 4.304 4.340 -0.001 0.000 0.228 11 R C 2.186 178.607 176.300 0.202 0.000 1.110 11 R CA 1.115 57.234 56.100 0.032 0.000 0.973 11 R CB -0.829 29.447 30.300 -0.040 0.000 0.869 11 R HN 0.418 nan 8.270 nan 0.000 0.440 12 F N 0.958 120.953 119.950 0.075 0.000 2.095 12 F HA -0.137 4.391 4.527 0.003 0.000 0.298 12 F C 2.578 178.430 175.800 0.087 0.000 1.104 12 F CA 0.380 58.431 58.000 0.086 0.000 1.232 12 F CB -1.264 37.797 39.000 0.102 0.000 0.987 12 F HN -0.262 nan 8.300 nan 0.000 0.475 13 V N -0.063 120.015 119.914 0.273 0.000 2.407 13 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 13 V C 2.348 178.532 176.094 0.150 0.000 1.055 13 V CA 1.741 64.148 62.300 0.179 0.000 1.049 13 V CB -0.433 31.468 31.823 0.130 0.000 0.662 13 V HN 0.227 nan 8.190 nan 0.000 0.455 14 E N -0.178 120.103 120.200 0.136 0.000 2.107 14 E HA -0.219 4.130 4.350 -0.001 0.000 0.191 14 E C 2.169 178.843 176.600 0.124 0.000 0.982 14 E CA 1.120 57.585 56.400 0.108 0.000 0.809 14 E CB -0.190 29.558 29.700 0.080 0.000 0.756 14 E HN 0.771 nan 8.360 nan 0.000 0.459 15 E N 0.867 121.165 120.200 0.163 0.000 2.085 15 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 15 E C 1.908 178.648 176.600 0.233 0.000 0.994 15 E CA 1.191 57.697 56.400 0.176 0.000 0.801 15 E CB 0.004 29.826 29.700 0.204 0.000 0.743 15 E HN 0.154 nan 8.360 nan 0.000 0.453 16 A N 0.981 123.946 122.820 0.241 0.000 1.968 16 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 16 A C 1.968 179.729 177.584 0.295 0.000 1.169 16 A CA 1.102 53.317 52.037 0.296 0.000 0.638 16 A CB -0.227 18.875 19.000 0.171 0.000 0.812 16 A HN 0.139 nan 8.150 nan 0.000 0.446 17 K N -0.254 120.257 120.400 0.186 0.000 2.360 17 K HA -0.125 4.195 4.320 -0.001 0.000 0.201 17 K C 1.767 178.428 176.600 0.102 0.000 1.046 17 K CA 0.975 57.342 56.287 0.133 0.000 0.945 17 K CB -0.026 32.526 32.500 0.088 0.000 0.750 17 K HN 0.375 nan 8.250 nan 0.000 0.464 18 Q N -0.512 119.339 119.800 0.086 0.000 2.291 18 Q HA -0.136 4.204 4.340 -0.001 0.000 0.206 18 Q C 1.296 177.247 176.000 -0.082 0.000 0.976 18 Q CA 1.404 57.181 55.803 -0.043 0.000 0.875 18 Q CB -0.223 28.445 28.738 -0.117 0.000 0.927 18 Q HN 0.521 nan 8.270 nan 0.000 0.450 19 Y N -0.006 120.360 120.300 0.110 0.000 2.544 19 Y HA 0.085 4.635 4.550 -0.001 0.000 0.286 19 Y C 2.164 178.118 175.900 0.090 0.000 1.141 19 Y CA 0.364 58.581 58.100 0.194 0.000 1.299 19 Y CB -0.298 38.276 38.460 0.190 0.000 1.030 19 Y HN 0.092 nan 8.280 nan 0.000 0.543 20 A N 1.413 124.312 122.820 0.133 0.000 1.948 20 A HA -0.286 4.034 4.320 -0.001 0.000 0.220 20 A C 2.330 179.903 177.584 -0.019 0.000 1.177 20 A CA 2.112 54.188 52.037 0.066 0.000 0.636 20 A CB -0.654 18.369 19.000 0.039 0.000 0.815 20 A HN 0.613 nan 8.150 nan 0.000 0.449 21 R N -2.081 118.307 120.500 -0.186 0.000 2.148 21 R HA -0.126 4.213 4.340 -0.001 0.000 0.227 21 R C 1.244 177.380 176.300 -0.272 0.000 1.103 21 R CA 1.697 57.615 56.100 -0.302 0.000 0.983 21 R CB -0.612 29.370 30.300 -0.531 0.000 0.874 21 R HN 0.511 nan 8.270 nan 0.000 0.451 22 Y N 1.130 121.474 120.300 0.073 0.000 2.511 22 Y HA 0.335 4.884 4.550 -0.001 0.000 0.279 22 Y C 1.502 177.451 175.900 0.081 0.000 1.157 22 Y CA 0.150 58.298 58.100 0.081 0.000 1.300 22 Y CB 0.040 38.569 38.460 0.116 0.000 1.052 22 Y HN 0.213 nan 8.280 nan 0.000 0.529 23 G N 0.507 109.413 108.800 0.177 0.000 2.753 23 G HA2 0.674 4.634 3.960 -0.001 0.000 0.285 23 G HA3 0.674 4.634 3.960 -0.001 0.000 0.285 23 G C -0.986 173.965 174.900 0.086 0.000 1.344 23 G CA -0.951 44.228 45.100 0.132 0.000 1.050 23 G HN 0.103 nan 8.290 nan 0.000 0.532 24 K N -1.637 118.809 120.400 0.077 0.000 2.562 24 K HA 0.537 4.856 4.320 -0.001 0.000 0.267 24 K C -0.673 175.963 176.600 0.060 0.000 0.938 24 K CA -0.937 55.387 56.287 0.060 0.000 0.840 24 K CB 1.726 34.262 32.500 0.060 0.000 1.390 24 K HN 0.739 nan 8.250 nan 0.000 0.428 25 V N -0.492 119.449 119.914 0.045 0.000 3.003 25 V HA 0.647 4.767 4.120 -0.001 0.000 0.305 25 V C 0.451 176.572 176.094 0.046 0.000 1.078 25 V CA -0.226 62.097 62.300 0.037 0.000 1.083 25 V CB 0.912 32.744 31.823 0.016 0.000 1.039 25 V HN 0.930 nan 8.190 nan 0.000 0.481 26 A N 1.875 124.717 122.820 0.037 0.000 2.491 26 A HA 0.338 4.658 4.320 -0.001 0.000 0.261 26 A C 0.524 178.094 177.584 -0.023 0.000 1.101 26 A CA 0.367 52.431 52.037 0.045 0.000 0.772 26 A CB -0.249 18.742 19.000 -0.014 0.000 1.043 26 A HN 1.056 nan 8.150 nan 0.000 0.501 27 D N 1.052 121.474 120.400 0.038 0.000 2.433 27 D HA 0.032 4.672 4.640 -0.001 0.000 0.211 27 D C 1.109 177.424 176.300 0.025 0.000 1.114 27 D CA 0.446 54.450 54.000 0.007 0.000 0.837 27 D CB -0.023 40.797 40.800 0.034 0.000 0.984 27 D HN 0.698 nan 8.370 nan 0.000 0.505 28 Y N -0.130 120.168 120.300 -0.004 0.000 2.314 28 Y HA 0.259 4.809 4.550 -0.001 0.000 0.293 28 Y C 0.397 176.278 175.900 -0.032 0.000 1.129 28 Y CA 0.347 58.439 58.100 -0.014 0.000 1.201 28 Y CB -0.417 38.038 38.460 -0.009 0.000 0.999 28 Y HN -0.164 nan 8.280 nan 0.000 0.541 29 I N 3.382 123.610 120.570 -0.570 0.000 2.281 29 I HA 0.189 4.358 4.170 -0.001 0.000 0.293 29 I C -1.735 174.263 176.117 -0.199 0.000 1.085 29 I CA -2.099 58.984 61.300 -0.362 0.000 1.257 29 I CB 1.116 38.846 38.000 -0.449 0.000 1.430 29 I HN -0.039 nan 8.210 nan 0.000 0.489 30 P HA -0.280 nan 4.420 nan 0.000 0.216 30 P C 1.495 178.757 177.300 -0.063 0.000 1.154 30 P CA 1.433 64.497 63.100 -0.061 0.000 0.865 30 P CB 0.279 31.960 31.700 -0.031 0.000 0.789 31 A N -1.480 121.298 122.820 -0.070 0.000 2.015 31 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 31 A C 1.990 179.530 177.584 -0.074 0.000 1.163 31 A CA 1.223 53.224 52.037 -0.060 0.000 0.646 31 A CB -1.434 17.535 19.000 -0.053 0.000 0.806 31 A HN 0.081 nan 8.150 nan 0.000 0.448 32 L N -0.232 120.928 121.223 -0.106 0.000 2.141 32 L HA -0.021 4.319 4.340 -0.001 0.000 0.209 32 L C 2.552 179.376 176.870 -0.076 0.000 1.094 32 L CA 1.632 56.407 54.840 -0.109 0.000 0.763 32 L CB -1.126 40.831 42.059 -0.168 0.000 0.908 32 L HN 0.390 nan 8.230 nan 0.000 0.437 33 G N -1.230 107.530 108.800 -0.066 0.000 2.653 33 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.212 33 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.212 33 G C 1.586 176.471 174.900 -0.026 0.000 1.138 33 G CA 0.343 45.422 45.100 -0.034 0.000 0.782 33 G HN 0.361 nan 8.290 nan 0.000 0.535 34 K N 0.047 120.426 120.400 -0.035 0.000 2.404 34 K HA 0.391 4.711 4.320 -0.001 0.000 0.194 34 K C 1.308 177.890 176.600 -0.030 0.000 1.023 34 K CA -0.035 56.235 56.287 -0.029 0.000 1.094 34 K CB 0.589 33.069 32.500 -0.032 0.000 0.841 34 K HN 0.268 nan 8.250 nan 0.000 0.523 35 A N 1.602 124.402 122.820 -0.033 0.000 2.313 35 A HA 0.137 4.456 4.320 -0.001 0.000 0.261 35 A C -0.146 177.428 177.584 -0.016 0.000 1.090 35 A CA -0.403 51.614 52.037 -0.032 0.000 0.807 35 A CB 0.224 19.201 19.000 -0.039 0.000 1.055 35 A HN 0.140 nan 8.150 nan 0.000 0.492 36 N N 1.049 119.741 118.700 -0.012 0.000 2.420 36 N HA 0.262 5.002 4.740 -0.001 0.000 0.249 36 N C -1.780 173.736 175.510 0.011 0.000 1.033 36 N CA -2.205 50.844 53.050 -0.002 0.000 0.944 36 N CB 1.297 39.782 38.487 -0.002 0.000 1.113 36 N HN 0.268 nan 8.380 nan 0.000 0.502 37 P HA -0.061 nan 4.420 nan 0.000 0.225 37 P C 0.030 177.349 177.300 0.032 0.000 1.148 37 P CA 1.077 64.193 63.100 0.026 0.000 0.779 37 P CB 0.439 32.151 31.700 0.021 0.000 0.780 38 N N -0.551 118.163 118.700 0.023 0.000 2.446 38 N HA -0.014 4.725 4.740 -0.001 0.000 0.179 38 N C 0.545 176.079 175.510 0.040 0.000 1.054 38 N CA 0.144 53.211 53.050 0.027 0.000 0.905 38 N CB -0.111 38.384 38.487 0.014 0.000 0.973 38 N HN 0.309 nan 8.380 nan 0.000 0.448 39 E N 0.674 120.898 120.200 0.039 0.000 2.383 39 E HA 0.315 4.665 4.350 -0.001 0.000 0.264 39 E C -1.042 175.602 176.600 0.074 0.000 1.050 39 E CA -0.090 56.339 56.400 0.049 0.000 0.896 39 E CB 0.967 30.689 29.700 0.036 0.000 0.982 39 E HN -0.036 nan 8.360 nan 0.000 0.424 40 L N 1.699 122.973 121.223 0.084 0.000 2.588 40 L HA 0.314 4.654 4.340 -0.001 0.000 0.263 40 L C -1.547 175.385 176.870 0.103 0.000 0.935 40 L CA -0.115 54.787 54.840 0.104 0.000 0.891 40 L CB 1.978 44.097 42.059 0.100 0.000 1.318 40 L HN 0.579 nan 8.230 nan 0.000 0.409 41 S N 4.558 120.332 115.700 0.123 0.000 2.549 41 S HA 0.885 5.355 4.470 -0.001 0.000 0.280 41 S C -0.904 173.745 174.600 0.082 0.000 1.109 41 S CA -0.696 57.569 58.200 0.108 0.000 0.905 41 S CB 1.900 65.182 63.200 0.137 0.000 1.081 41 S HN 0.838 nan 8.310 nan 0.000 0.477 42 I N 1.139 121.742 120.570 0.055 0.000 2.686 42 I HA 0.825 4.994 4.170 -0.001 0.000 0.295 42 I C -1.232 174.885 176.117 0.001 0.000 1.114 42 I CA -0.850 60.462 61.300 0.019 0.000 1.038 42 I CB 1.917 39.939 38.000 0.036 0.000 1.238 42 I HN 1.084 nan 8.210 nan 0.000 0.420 43 A N 7.683 130.486 122.820 -0.027 0.000 2.414 43 A HA 0.832 5.152 4.320 -0.001 0.000 0.306 43 A C -1.329 176.207 177.584 -0.079 0.000 1.054 43 A CA -0.529 51.479 52.037 -0.048 0.000 0.724 43 A CB 1.270 20.261 19.000 -0.015 0.000 1.267 43 A HN 0.613 nan 8.150 nan 0.000 0.418 44 I N 1.613 122.091 120.570 -0.153 0.000 2.418 44 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 44 I C -1.311 174.672 176.117 -0.224 0.000 1.008 44 I CA -0.346 60.810 61.300 -0.240 0.000 1.104 44 I CB 1.579 39.287 38.000 -0.486 0.000 1.264 44 I HN 0.716 nan 8.210 nan 0.000 0.438 45 Y N 4.387 124.564 120.300 -0.205 0.000 2.352 45 Y HA 0.492 5.043 4.550 0.002 0.000 0.339 45 Y C 0.439 176.259 175.900 -0.135 0.000 0.992 45 Y CA -0.373 57.644 58.100 -0.138 0.000 1.100 45 Y CB 2.037 40.443 38.460 -0.090 0.000 1.192 45 Y HN 0.577 nan 8.280 nan 0.000 0.458 46 T N 1.280 115.907 114.554 0.122 0.000 2.942 46 T HA 0.333 4.683 4.350 -0.001 0.000 0.289 46 T C -2.366 172.405 174.700 0.118 0.000 1.044 46 T CA -2.450 59.694 62.100 0.074 0.000 1.023 46 T CB 1.917 70.812 68.868 0.045 0.000 1.123 46 T HN 0.260 nan 8.240 nan 0.000 0.512 47 P HA -0.084 nan 4.420 nan 0.000 0.219 47 P C 0.830 178.170 177.300 0.066 0.000 1.146 47 P CA 0.977 64.117 63.100 0.066 0.000 0.808 47 P CB -0.142 31.588 31.700 0.050 0.000 0.779 48 D N -1.592 118.850 120.400 0.069 0.000 2.338 48 D HA -0.076 4.563 4.640 -0.001 0.000 0.239 48 D C 0.327 176.677 176.300 0.084 0.000 1.095 48 D CA 0.146 54.182 54.000 0.059 0.000 0.888 48 D CB -1.181 39.648 40.800 0.048 0.000 0.899 48 D HN 0.067 nan 8.370 nan 0.000 0.525 49 D N 0.043 120.524 120.400 0.136 0.000 3.012 49 D HA -0.202 4.437 4.640 -0.001 0.000 0.222 49 D C -0.656 175.766 176.300 0.205 0.000 1.167 49 D CA 1.150 55.288 54.000 0.231 0.000 0.854 49 D CB -0.988 39.929 40.800 0.195 0.000 1.107 49 D HN 0.776 nan 8.370 nan 0.000 0.421 50 E N -1.240 119.001 120.200 0.068 0.000 2.248 50 E HA 0.577 4.926 4.350 -0.001 0.000 0.272 50 E C -0.441 175.936 176.600 -0.371 0.000 1.008 50 E CA -1.102 55.236 56.400 -0.103 0.000 0.856 50 E CB 2.595 32.262 29.700 -0.056 0.000 1.120 50 E HN 0.050 nan 8.360 nan 0.000 0.397 51 V N 2.331 121.921 119.914 -0.540 0.000 2.709 51 V HA 0.485 4.605 4.120 -0.001 0.000 0.308 51 V C -1.193 174.701 176.094 -0.333 0.000 1.062 51 V CA -0.730 61.164 62.300 -0.677 0.000 0.901 51 V CB 1.862 32.997 31.823 -1.146 0.000 1.003 51 V HN 0.609 nan 8.190 nan 0.000 0.425 52 V N 6.540 126.302 119.914 -0.254 0.000 2.628 52 V HA 0.991 5.110 4.120 -0.001 0.000 0.306 52 V C -0.255 175.764 176.094 -0.125 0.000 1.045 52 V CA 0.601 62.812 62.300 -0.148 0.000 0.905 52 V CB 2.315 34.084 31.823 -0.090 0.000 0.997 52 V HN 1.367 nan 8.190 nan 0.000 0.436 53 S N 4.625 120.279 115.700 -0.076 0.000 2.651 53 S HA 1.020 5.490 4.470 -0.001 0.000 0.279 53 S C -0.607 173.986 174.600 -0.012 0.000 1.148 53 S CA -0.251 57.925 58.200 -0.041 0.000 0.837 53 S CB 1.872 65.051 63.200 -0.035 0.000 1.138 53 S HN 2.233 nan 8.310 nan 0.000 0.478 54 A N -0.306 122.522 122.820 0.012 0.000 2.610 54 A HA 0.972 5.291 4.320 -0.001 0.000 0.291 54 A C 0.424 178.034 177.584 0.043 0.000 1.086 54 A CA -0.008 52.045 52.037 0.027 0.000 0.677 54 A CB 0.409 19.431 19.000 0.037 0.000 1.278 54 A HN 2.759 nan 8.150 nan 0.000 0.414 55 G N 0.296 109.123 108.800 0.044 0.000 2.498 55 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.245 55 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.245 55 G C -0.433 174.494 174.900 0.046 0.000 1.204 55 G CA 0.231 45.363 45.100 0.052 0.000 0.933 55 G HN 1.022 nan 8.290 nan 0.000 0.574 56 D N 2.067 122.501 120.400 0.055 0.000 2.994 56 D HA 0.219 4.859 4.640 -0.001 0.000 0.240 56 D C 2.126 178.458 176.300 0.054 0.000 1.195 56 D CA 0.616 54.644 54.000 0.047 0.000 0.957 56 D CB 0.324 41.151 40.800 0.044 0.000 1.105 56 D HN 0.833 nan 8.370 nan 0.000 0.477 57 V N -0.843 119.102 119.914 0.050 0.000 3.241 57 V HA -0.144 3.975 4.120 -0.001 0.000 0.269 57 V C 1.947 178.068 176.094 0.046 0.000 1.151 57 V CA 1.698 64.032 62.300 0.057 0.000 1.158 57 V CB -1.009 30.837 31.823 0.038 0.000 0.764 57 V HN 0.268 nan 8.190 nan 0.000 0.508 58 T N -2.373 112.198 114.554 0.027 0.000 3.086 58 T HA 0.275 4.625 4.350 -0.001 0.000 0.250 58 T C 0.524 175.222 174.700 -0.002 0.000 1.074 58 T CA 0.185 62.292 62.100 0.012 0.000 0.988 58 T CB -0.218 68.651 68.868 0.002 0.000 0.988 58 T HN 0.311 nan 8.240 nan 0.000 0.530 59 V N 2.183 122.096 119.914 -0.002 0.000 2.530 59 V HA 0.294 4.414 4.120 -0.001 0.000 0.282 59 V C 0.299 176.342 176.094 -0.085 0.000 1.048 59 V CA -0.700 61.575 62.300 -0.042 0.000 0.997 59 V CB 0.767 32.563 31.823 -0.046 0.000 0.987 59 V HN 0.354 nan 8.190 nan 0.000 0.477 60 K N 3.502 123.830 120.400 -0.119 0.000 2.201 60 K HA 0.672 4.992 4.320 -0.001 0.000 0.278 60 K C -0.964 175.450 176.600 -0.311 0.000 1.027 60 K CA -0.322 55.861 56.287 -0.174 0.000 0.909 60 K CB 1.610 34.043 32.500 -0.112 0.000 1.062 60 K HN 0.514 nan 8.250 nan 0.000 0.465 61 V N 1.559 121.140 119.914 -0.554 0.000 2.925 61 V HA 0.261 4.380 4.120 -0.001 0.000 0.311 61 V C 0.010 175.788 176.094 -0.526 0.000 1.104 61 V CA -1.174 60.696 62.300 -0.716 0.000 0.954 61 V CB 2.008 33.002 31.823 -1.381 0.000 1.022 61 V HN 0.945 nan 8.190 nan 0.000 0.427 62 T N 1.005 115.388 114.554 -0.284 0.000 2.918 62 T HA 0.411 4.761 4.350 -0.001 0.000 0.302 62 T C 1.201 175.895 174.700 -0.011 0.000 1.045 62 T CA -0.378 61.653 62.100 -0.116 0.000 1.114 62 T CB 0.637 69.458 68.868 -0.079 0.000 0.965 62 T HN 0.441 nan 8.240 nan 0.000 0.540 63 L N 0.767 122.023 121.223 0.055 0.000 2.046 63 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 63 L C 2.128 179.036 176.870 0.064 0.000 1.077 63 L CA 0.847 55.754 54.840 0.111 0.000 0.747 63 L CB -0.810 41.287 42.059 0.064 0.000 0.896 63 L HN 0.743 nan 8.230 nan 0.000 0.432 64 Q N -0.713 119.087 119.800 0.000 0.000 1.918 64 Q HA -0.353 3.987 4.340 -0.001 0.000 0.390 64 Q C 1.549 177.537 176.000 -0.021 0.000 0.761 64 Q CA 1.979 57.768 55.803 -0.024 0.000 0.885 64 Q CB -1.483 27.258 28.738 0.006 0.000 3.219 64 Q HN 0.321 nan 8.270 nan 0.000 0.778 65 S N 0.597 116.307 115.700 0.016 0.000 2.474 65 S HA 0.010 4.479 4.470 -0.001 0.000 0.235 65 S C 1.946 176.557 174.600 0.018 0.000 0.997 65 S CA 1.013 59.229 58.200 0.026 0.000 0.949 65 S CB -0.254 62.973 63.200 0.046 0.000 0.766 65 S HN 0.378 nan 8.310 nan 0.000 0.517 66 I N 2.030 122.612 120.570 0.020 0.000 2.423 66 I HA -0.208 3.962 4.170 -0.001 0.000 0.254 66 I C 2.464 178.591 176.117 0.017 0.000 1.151 66 I CA 1.266 62.576 61.300 0.016 0.000 1.421 66 I CB -0.441 37.573 38.000 0.023 0.000 1.079 66 I HN 0.364 nan 8.210 nan 0.000 0.431 67 S N 0.543 116.245 115.700 0.004 0.000 2.474 67 S HA -0.123 4.347 4.470 -0.001 0.000 0.235 67 S C 1.793 176.403 174.600 0.017 0.000 0.997 67 S CA 0.557 58.755 58.200 -0.002 0.000 0.949 67 S CB -0.301 62.867 63.200 -0.053 0.000 0.766 67 S HN 0.442 nan 8.310 nan 0.000 0.517 68 K N 0.684 121.100 120.400 0.026 0.000 2.148 68 K HA 0.085 4.405 4.320 -0.001 0.000 0.204 68 K C 1.799 178.428 176.600 0.048 0.000 1.050 68 K CA 1.110 57.426 56.287 0.050 0.000 0.942 68 K CB -0.250 32.281 32.500 0.051 0.000 0.724 68 K HN 0.355 nan 8.250 nan 0.000 0.446 69 I N 1.305 121.907 120.570 0.053 0.000 2.286 69 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 69 I C 2.189 178.371 176.117 0.108 0.000 1.104 69 I CA 1.108 62.455 61.300 0.079 0.000 1.397 69 I CB -0.624 37.419 38.000 0.072 0.000 1.072 69 I HN 0.097 nan 8.210 nan 0.000 0.417 70 I N 1.328 121.958 120.570 0.100 0.000 2.179 70 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 70 I C 2.861 179.120 176.117 0.237 0.000 1.088 70 I CA 1.566 62.967 61.300 0.168 0.000 1.357 70 I CB -1.773 36.287 38.000 0.101 0.000 1.051 70 I HN 0.095 nan 8.210 nan 0.000 0.409 71 A N 0.863 123.763 122.820 0.133 0.000 1.933 71 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 71 A C 2.351 179.965 177.584 0.050 0.000 1.175 71 A CA 1.598 53.688 52.037 0.088 0.000 0.628 71 A CB -0.910 18.129 19.000 0.065 0.000 0.814 71 A HN 0.414 nan 8.150 nan 0.000 0.444 72 L N -0.291 120.964 121.223 0.054 0.000 2.046 72 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 72 L C 2.606 179.504 176.870 0.046 0.000 1.077 72 L CA 2.195 57.048 54.840 0.022 0.000 0.747 72 L CB -0.773 41.304 42.059 0.030 0.000 0.896 72 L HN 0.322 nan 8.230 nan 0.000 0.432 73 A N -0.288 122.610 122.820 0.130 0.000 1.865 73 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 73 A C 2.273 179.834 177.584 -0.038 0.000 1.191 73 A CA 2.119 54.253 52.037 0.162 0.000 0.623 73 A CB -1.204 18.022 19.000 0.377 0.000 0.826 73 A HN 0.511 nan 8.150 nan 0.000 0.444 74 L N 0.012 121.130 121.223 -0.175 0.000 1.990 74 L HA -0.158 4.181 4.340 -0.001 0.000 0.213 74 L C 2.444 179.148 176.870 -0.277 0.000 1.072 74 L CA 2.256 56.780 54.840 -0.527 0.000 0.755 74 L CB -0.643 41.160 42.059 -0.427 0.000 0.889 74 L HN 0.172 nan 8.230 nan 0.000 0.432 75 V N -0.414 119.408 119.914 -0.154 0.000 2.343 75 V HA -0.316 3.804 4.120 -0.001 0.000 0.247 75 V C 2.595 178.618 176.094 -0.118 0.000 1.051 75 V CA 2.005 64.232 62.300 -0.122 0.000 1.036 75 V CB -0.576 31.187 31.823 -0.099 0.000 0.654 75 V HN 0.456 nan 8.190 nan 0.000 0.451 76 L N -0.781 120.382 121.223 -0.101 0.000 2.042 76 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 76 L C 2.331 179.165 176.870 -0.061 0.000 1.076 76 L CA 1.722 56.518 54.840 -0.072 0.000 0.749 76 L CB -0.492 41.561 42.059 -0.009 0.000 0.893 76 L HN 0.280 nan 8.230 nan 0.000 0.432 77 I N -0.317 120.198 120.570 -0.092 0.000 2.113 77 I HA -0.306 3.864 4.170 -0.001 0.000 0.238 77 I C 2.139 178.200 176.117 -0.093 0.000 1.070 77 I CA 1.403 62.646 61.300 -0.095 0.000 1.332 77 I CB -0.416 37.487 38.000 -0.162 0.000 1.044 77 I HN 0.243 nan 8.210 nan 0.000 0.402 78 D N 0.407 120.733 120.400 -0.123 0.000 2.117 78 D HA -0.109 4.531 4.640 -0.001 0.000 0.198 78 D C 2.263 178.521 176.300 -0.069 0.000 0.982 78 D CA 1.104 55.045 54.000 -0.098 0.000 0.828 78 D CB -0.089 40.643 40.800 -0.113 0.000 0.967 78 D HN 0.242 nan 8.370 nan 0.000 0.464 79 R N -0.467 119.991 120.500 -0.070 0.000 2.279 79 R HA 0.355 4.695 4.340 -0.001 0.000 0.195 79 R C 1.018 177.292 176.300 -0.043 0.000 0.905 79 R CA 0.552 56.619 56.100 -0.055 0.000 1.044 79 R CB 0.269 30.531 30.300 -0.064 0.000 1.056 79 R HN 0.139 nan 8.270 nan 0.000 0.535 80 G N 1.466 110.239 108.800 -0.044 0.000 2.692 80 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.686 80 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.686 80 G C 0.415 175.302 174.900 -0.022 0.000 1.243 80 G CA -0.012 45.076 45.100 -0.020 0.000 0.782 80 G HN 0.161 nan 8.290 nan 0.000 0.625 81 E N -0.196 120.021 120.200 0.028 0.000 2.070 81 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 81 E C 1.839 178.514 176.600 0.125 0.000 1.004 81 E CA 1.834 58.294 56.400 0.099 0.000 0.805 81 E CB -0.024 29.795 29.700 0.199 0.000 0.744 81 E HN 0.568 nan 8.360 nan 0.000 0.451 82 D N -0.032 120.431 120.400 0.104 0.000 2.097 82 D HA -0.184 4.456 4.640 -0.001 0.000 0.195 82 D C 1.954 178.317 176.300 0.105 0.000 0.989 82 D CA 1.266 55.336 54.000 0.117 0.000 0.827 82 D CB -0.236 40.605 40.800 0.068 0.000 0.966 82 D HN 0.195 nan 8.370 nan 0.000 0.456 83 E N 0.821 121.048 120.200 0.046 0.000 2.072 83 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 83 E C 2.094 178.698 176.600 0.007 0.000 0.985 83 E CA 0.578 57.006 56.400 0.046 0.000 0.801 83 E CB -0.234 29.470 29.700 0.006 0.000 0.750 83 E HN -0.018 nan 8.360 nan 0.000 0.452 84 V N 0.151 119.987 119.914 -0.130 0.000 2.287 84 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 84 V C 1.681 177.562 176.094 -0.354 0.000 1.053 84 V CA 1.854 63.951 62.300 -0.338 0.000 1.027 84 V CB -0.573 30.890 31.823 -0.600 0.000 0.646 84 V HN 0.279 nan 8.190 nan 0.000 0.447 85 F N -0.737 119.260 119.950 0.079 0.000 2.773 85 F HA 0.153 4.679 4.527 -0.001 0.000 0.304 85 F C 1.954 177.806 175.800 0.087 0.000 1.129 85 F CA 0.519 58.565 58.000 0.077 0.000 1.378 85 F CB -0.817 38.239 39.000 0.094 0.000 1.095 85 F HN 0.295 nan 8.300 nan 0.000 0.565 86 H N -0.059 119.082 119.070 0.118 0.000 2.448 86 H HA 0.090 4.645 4.556 -0.001 0.000 0.292 86 H C 1.863 177.224 175.328 0.056 0.000 1.035 86 H CA 1.635 57.732 56.048 0.080 0.000 1.349 86 H CB 0.259 30.048 29.762 0.045 0.000 1.425 86 H HN 0.057 nan 8.280 nan 0.000 0.539 87 K N 0.078 120.402 120.400 -0.127 0.000 2.211 87 K HA 0.111 4.431 4.320 -0.001 0.000 0.201 87 K C -0.005 176.539 176.600 -0.093 0.000 1.052 87 K CA 0.835 57.021 56.287 -0.169 0.000 0.973 87 K CB 0.847 33.296 32.500 -0.085 0.000 0.766 87 K HN 0.223 nan 8.250 nan 0.000 0.466 88 V N -2.543 117.360 119.914 -0.018 0.000 2.962 88 V HA 0.698 4.817 4.120 -0.001 0.000 0.313 88 V C 0.143 176.358 176.094 0.201 0.000 1.099 88 V CA -1.120 61.206 62.300 0.043 0.000 0.971 88 V CB 1.446 33.265 31.823 -0.005 0.000 1.028 88 V HN 0.111 nan 8.190 nan 0.000 0.430 89 G N 1.185 110.081 108.800 0.160 0.000 2.535 89 G HA2 0.523 4.483 3.960 -0.001 0.000 0.282 89 G HA3 0.523 4.483 3.960 -0.001 0.000 0.282 89 G C 0.030 175.087 174.900 0.261 0.000 1.350 89 G CA -0.740 44.472 45.100 0.188 0.000 1.039 89 G HN 0.830 nan 8.290 nan 0.000 0.509 90 M N -0.310 119.378 119.600 0.145 0.000 2.347 90 M HA 0.266 4.745 4.480 -0.001 0.000 0.302 90 M C -0.392 176.052 176.300 0.240 0.000 1.051 90 M CA 0.029 55.455 55.300 0.211 0.000 0.988 90 M CB 0.860 33.357 32.600 -0.172 0.000 1.475 90 M HN 0.189 nan 8.290 nan 0.000 0.530 91 E N 2.292 122.590 120.200 0.162 0.000 2.191 91 E HA 0.433 4.782 4.350 -0.001 0.000 0.278 91 E C -2.300 174.372 176.600 0.119 0.000 0.972 91 E CA -1.858 54.605 56.400 0.103 0.000 0.804 91 E CB 1.082 30.812 29.700 0.050 0.000 1.110 91 E HN 0.012 nan 8.360 nan 0.000 0.394 110 P HA 0.033 nan 4.420 nan 0.000 0.266 110 P C 0.703 178.005 177.300 0.004 0.000 1.195 110 P CA -0.524 62.574 63.100 -0.003 0.000 0.768 110 P CB 0.668 32.358 31.700 -0.017 0.000 0.838 111 L N 2.159 123.383 121.223 0.001 0.000 2.012 111 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 111 L C 0.744 177.637 176.870 0.039 0.000 1.073 111 L CA 2.172 57.024 54.840 0.019 0.000 0.748 111 L CB -0.465 41.601 42.059 0.012 0.000 0.891 111 L HN 0.729 nan 8.230 nan 0.000 0.431 112 N N -4.891 113.807 118.700 -0.003 0.000 3.020 112 N HA 0.305 5.044 4.740 -0.001 0.000 0.248 112 N C -2.626 172.786 175.510 -0.164 0.000 1.480 112 N CA -1.160 51.851 53.050 -0.065 0.000 0.874 112 N CB 0.374 38.821 38.487 -0.067 0.000 1.433 112 N HN -0.395 nan 8.380 nan 0.000 0.530 113 P HA 0.057 nan 4.420 nan 0.000 0.242 113 P C 0.494 177.662 177.300 -0.219 0.000 1.197 113 P CA 0.757 63.691 63.100 -0.276 0.000 0.765 113 P CB 0.103 31.590 31.700 -0.353 0.000 0.936 114 M N -0.729 118.736 119.600 -0.225 0.000 2.466 114 M HA 0.144 4.624 4.480 -0.001 0.000 0.265 114 M C 1.307 177.582 176.300 -0.042 0.000 1.122 114 M CA 0.139 55.376 55.300 -0.106 0.000 1.157 114 M CB -0.768 31.791 32.600 -0.068 0.000 1.352 114 M HN -0.061 nan 8.290 nan 0.000 0.464 115 I N -0.969 119.572 120.570 -0.048 0.000 2.779 115 I HA 0.121 4.290 4.170 -0.001 0.000 0.285 115 I C 1.285 177.383 176.117 -0.032 0.000 1.134 115 I CA -0.292 60.990 61.300 -0.030 0.000 1.398 115 I CB 0.160 38.140 38.000 -0.034 0.000 1.404 115 I HN -0.025 nan 8.210 nan 0.000 0.587 116 N N 3.327 122.012 118.700 -0.025 0.000 2.094 116 N HA -0.213 4.527 4.740 -0.001 0.000 0.191 116 N C 1.768 177.212 175.510 -0.110 0.000 1.023 116 N CA 1.973 54.993 53.050 -0.050 0.000 0.857 116 N CB -0.602 37.861 38.487 -0.040 0.000 1.013 116 N HN 0.881 nan 8.380 nan 0.000 0.426 117 A N 0.247 123.016 122.820 -0.085 0.000 1.902 117 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 117 A C 2.387 179.925 177.584 -0.077 0.000 1.181 117 A CA 1.878 53.868 52.037 -0.079 0.000 0.623 117 A CB -1.135 17.836 19.000 -0.049 0.000 0.818 117 A HN 0.366 nan 8.150 nan 0.000 0.443 118 G N -0.726 108.033 108.800 -0.069 0.000 2.403 118 G HA2 0.083 4.043 3.960 -0.001 0.000 0.216 118 G HA3 0.083 4.043 3.960 -0.001 0.000 0.216 118 G C 1.699 176.550 174.900 -0.082 0.000 1.154 118 G CA 1.238 46.294 45.100 -0.073 0.000 0.784 118 G HN 0.767 nan 8.290 nan 0.000 0.538 119 A N 0.579 123.356 122.820 -0.072 0.000 1.933 119 A HA 0.089 4.408 4.320 -0.001 0.000 0.218 119 A C 2.401 179.944 177.584 -0.069 0.000 1.175 119 A CA 1.173 53.200 52.037 -0.017 0.000 0.628 119 A CB -0.358 18.701 19.000 0.097 0.000 0.814 119 A HN 0.359 nan 8.150 nan 0.000 0.444 120 L N -0.669 120.423 121.223 -0.219 0.000 2.056 120 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 120 L C 2.523 179.312 176.870 -0.136 0.000 1.078 120 L CA 0.973 55.639 54.840 -0.291 0.000 0.749 120 L CB -0.463 41.397 42.059 -0.333 0.000 0.901 120 L HN 0.250 nan 8.230 nan 0.000 0.433 121 V N -0.874 118.979 119.914 -0.101 0.000 2.295 121 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 121 V C 2.428 178.483 176.094 -0.064 0.000 1.049 121 V CA 1.519 63.776 62.300 -0.072 0.000 1.024 121 V CB -0.362 31.423 31.823 -0.064 0.000 0.648 121 V HN 0.185 nan 8.190 nan 0.000 0.447 122 V N 0.074 119.950 119.914 -0.063 0.000 2.255 122 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 122 V C 2.606 178.687 176.094 -0.021 0.000 1.051 122 V CA 2.798 65.065 62.300 -0.055 0.000 1.018 122 V CB -1.162 30.629 31.823 -0.053 0.000 0.641 122 V HN 0.616 nan 8.190 nan 0.000 0.445 123 T N 0.433 114.999 114.554 0.020 0.000 2.720 123 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 123 T C 2.025 176.735 174.700 0.016 0.000 1.037 123 T CA 1.919 64.054 62.100 0.058 0.000 1.144 123 T CB -0.435 68.545 68.868 0.187 0.000 0.864 123 T HN 0.734 nan 8.240 nan 0.000 0.444 124 S N 1.010 116.703 115.700 -0.012 0.000 2.500 124 S HA -0.011 4.458 4.470 -0.001 0.000 0.239 124 S C 1.805 176.390 174.600 -0.026 0.000 0.989 124 S CA 0.810 58.996 58.200 -0.024 0.000 0.951 124 S CB -0.621 62.555 63.200 -0.041 0.000 0.759 124 S HN 0.471 nan 8.310 nan 0.000 0.523 125 M N 0.647 120.229 119.600 -0.031 0.000 2.502 125 M HA 0.374 4.854 4.480 -0.001 0.000 0.243 125 M C -0.125 176.151 176.300 -0.040 0.000 1.130 125 M CA 0.086 55.363 55.300 -0.039 0.000 1.055 125 M CB -0.036 32.532 32.600 -0.054 0.000 1.457 125 M HN 0.230 nan 8.290 nan 0.000 0.488 126 I N 1.551 122.102 120.570 -0.031 0.000 2.598 126 I HA -0.063 4.107 4.170 -0.001 0.000 0.284 126 I C 0.424 176.523 176.117 -0.030 0.000 1.140 126 I CA 0.252 61.531 61.300 -0.034 0.000 1.420 126 I CB 0.214 38.202 38.000 -0.021 0.000 1.387 126 I HN 0.246 nan 8.210 nan 0.000 0.553 127 Q N 3.920 123.698 119.800 -0.037 0.000 2.312 127 Q HA 0.689 5.028 4.340 -0.001 0.000 0.236 127 Q C 0.176 176.163 176.000 -0.023 0.000 0.965 127 Q CA -0.233 55.552 55.803 -0.029 0.000 0.894 127 Q CB 1.772 30.490 28.738 -0.033 0.000 1.225 127 Q HN 0.901 nan 8.270 nan 0.000 0.478 128 G N -0.973 107.817 108.800 -0.017 0.000 2.317 128 G HA2 0.166 4.126 3.960 -0.001 0.000 0.445 128 G HA3 0.166 4.126 3.960 -0.001 0.000 0.445 128 G C -0.007 174.887 174.900 -0.009 0.000 1.486 128 G CA -0.448 44.644 45.100 -0.012 0.000 0.991 128 G HN 0.658 nan 8.290 nan 0.000 0.660 129 G N -0.932 107.864 108.800 -0.007 0.000 2.880 129 G HA2 0.461 4.421 3.960 -0.001 0.000 0.209 129 G HA3 0.461 4.421 3.960 -0.001 0.000 0.209 129 G C 0.735 175.633 174.900 -0.004 0.000 1.157 129 G CA 1.602 46.699 45.100 -0.005 0.000 0.779 129 G HN 1.439 nan 8.290 nan 0.000 0.539 130 S N -1.982 113.716 115.700 -0.004 0.000 2.618 130 S HA 0.391 4.861 4.470 -0.001 0.000 0.277 130 S C 1.046 175.642 174.600 -0.007 0.000 1.138 130 S CA -0.517 57.681 58.200 -0.004 0.000 0.844 130 S CB 1.671 64.869 63.200 -0.003 0.000 1.127 130 S HN -0.143 nan 8.310 nan 0.000 0.474 131 V N 2.604 122.513 119.914 -0.010 0.000 2.358 131 V HA -0.065 4.055 4.120 -0.001 0.000 0.246 131 V C 2.430 178.511 176.094 -0.022 0.000 1.047 131 V CA 2.412 64.702 62.300 -0.018 0.000 1.035 131 V CB -0.651 31.157 31.823 -0.025 0.000 0.658 131 V HN 0.857 nan 8.190 nan 0.000 0.452 132 S N -0.625 115.067 115.700 -0.013 0.000 2.402 132 S HA -0.177 4.293 4.470 -0.001 0.000 0.229 132 S C 1.875 176.478 174.600 0.005 0.000 1.021 132 S CA 1.383 59.582 58.200 -0.001 0.000 0.974 132 S CB -0.168 63.038 63.200 0.009 0.000 0.800 132 S HN 0.714 nan 8.310 nan 0.000 0.484 133 E N 0.733 120.934 120.200 0.002 0.000 2.112 133 E HA -0.020 4.330 4.350 -0.001 0.000 0.190 133 E C 2.362 178.962 176.600 0.001 0.000 0.979 133 E CA 0.531 56.933 56.400 0.003 0.000 0.814 133 E CB -0.051 29.649 29.700 0.000 0.000 0.762 133 E HN 0.361 nan 8.360 nan 0.000 0.460 134 R N 0.495 120.992 120.500 -0.005 0.000 2.073 134 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 134 R C 2.457 178.754 176.300 -0.005 0.000 1.134 134 R CA 0.872 56.967 56.100 -0.008 0.000 0.952 134 R CB -0.447 29.847 30.300 -0.010 0.000 0.850 134 R HN 0.106 nan 8.270 nan 0.000 0.433 135 L N 1.627 122.843 121.223 -0.011 0.000 2.012 135 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 135 L C 2.176 179.061 176.870 0.024 0.000 1.073 135 L CA 1.912 56.745 54.840 -0.013 0.000 0.748 135 L CB -0.560 41.469 42.059 -0.050 0.000 0.891 135 L HN 0.047 nan 8.230 nan 0.000 0.431 136 E N -0.171 120.048 120.200 0.031 0.000 2.085 136 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 136 E C 2.465 179.092 176.600 0.046 0.000 0.994 136 E CA 1.443 57.869 56.400 0.044 0.000 0.801 136 E CB -0.270 29.450 29.700 0.034 0.000 0.743 136 E HN 0.399 nan 8.360 nan 0.000 0.453 137 R N -0.526 119.993 120.500 0.032 0.000 2.105 137 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 137 R C 2.218 178.558 176.300 0.066 0.000 1.135 137 R CA 1.292 57.411 56.100 0.031 0.000 0.967 137 R CB -0.340 29.958 30.300 -0.003 0.000 0.861 137 R HN 0.253 nan 8.270 nan 0.000 0.442 138 L N 0.910 122.173 121.223 0.067 0.000 2.005 138 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 138 L C 2.002 178.962 176.870 0.150 0.000 1.072 138 L CA 1.631 56.540 54.840 0.115 0.000 0.744 138 L CB -0.512 41.588 42.059 0.067 0.000 0.895 138 L HN 0.195 nan 8.230 nan 0.000 0.433 139 L N -0.870 120.414 121.223 0.102 0.000 2.046 139 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 139 L C 2.664 179.588 176.870 0.090 0.000 1.077 139 L CA 1.180 56.075 54.840 0.091 0.000 0.747 139 L CB -0.942 41.170 42.059 0.089 0.000 0.896 139 L HN 0.358 nan 8.230 nan 0.000 0.432 140 A N 0.122 123.001 122.820 0.098 0.000 1.873 140 A HA -0.314 4.005 4.320 -0.001 0.000 0.218 140 A C 2.195 179.868 177.584 0.148 0.000 1.193 140 A CA 2.057 54.153 52.037 0.099 0.000 0.629 140 A CB -1.034 18.021 19.000 0.090 0.000 0.826 140 A HN 0.388 nan 8.150 nan 0.000 0.447 141 F N 0.241 120.193 119.950 0.004 0.000 2.069 141 F HA -0.171 4.356 4.527 0.000 0.000 0.298 141 F C 2.422 178.222 175.800 0.001 0.000 1.113 141 F CA 1.924 59.925 58.000 0.002 0.000 1.214 141 F CB -0.712 38.289 39.000 0.002 0.000 0.978 141 F HN 0.081 nan 8.300 nan 0.000 0.474 142 V N 0.938 120.839 119.914 -0.022 0.000 2.407 142 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 142 V C 2.527 178.550 176.094 -0.118 0.000 1.055 142 V CA 2.277 64.489 62.300 -0.146 0.000 1.049 142 V CB -0.429 31.369 31.823 -0.041 0.000 0.662 142 V HN 0.394 nan 8.190 nan 0.000 0.455 143 R N -0.575 119.899 120.500 -0.044 0.000 2.105 143 R HA -0.121 4.219 4.340 -0.001 0.000 0.239 143 R C 2.531 178.795 176.300 -0.059 0.000 1.135 143 R CA 1.844 57.923 56.100 -0.036 0.000 0.967 143 R CB -0.362 29.936 30.300 -0.004 0.000 0.861 143 R HN 0.488 nan 8.270 nan 0.000 0.442 144 R N 0.317 120.778 120.500 -0.065 0.000 2.073 144 R HA -0.025 4.314 4.340 -0.001 0.000 0.229 144 R C 2.318 178.535 176.300 -0.137 0.000 1.120 144 R CA 1.015 57.074 56.100 -0.068 0.000 0.967 144 R CB -0.269 30.023 30.300 -0.014 0.000 0.862 144 R HN 0.205 nan 8.270 nan 0.000 0.436 145 L N 0.004 121.079 121.223 -0.247 0.000 2.017 145 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 145 L C 2.484 179.231 176.870 -0.205 0.000 1.073 145 L CA 1.360 56.031 54.840 -0.282 0.000 0.745 145 L CB -0.460 41.340 42.059 -0.432 0.000 0.894 145 L HN 0.236 nan 8.230 nan 0.000 0.432 146 A N -0.557 122.163 122.820 -0.166 0.000 2.167 146 A HA 0.171 4.491 4.320 -0.001 0.000 0.214 146 A C 1.749 179.267 177.584 -0.111 0.000 1.151 146 A CA 0.778 52.739 52.037 -0.127 0.000 0.735 146 A CB -0.561 18.393 19.000 -0.077 0.000 0.802 146 A HN 0.541 nan 8.150 nan 0.000 0.467 147 G N -0.555 108.184 108.800 -0.103 0.000 2.225 147 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.267 147 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.267 147 G C -0.102 174.766 174.900 -0.053 0.000 1.024 147 G CA 0.517 45.569 45.100 -0.080 0.000 0.784 147 G HN 0.765 nan 8.290 nan 0.000 0.507 148 N N -0.242 118.432 118.700 -0.043 0.000 2.480 148 N HA 0.364 5.104 4.740 -0.001 0.000 0.289 148 N C 0.749 176.246 175.510 -0.022 0.000 1.073 148 N CA -0.759 52.275 53.050 -0.026 0.000 0.885 148 N CB 1.271 39.750 38.487 -0.013 0.000 1.421 148 N HN 0.035 nan 8.380 nan 0.000 0.503 149 E N 2.075 122.264 120.200 -0.019 0.000 2.478 149 E HA 0.104 4.454 4.350 -0.001 0.000 0.194 149 E C 0.527 177.121 176.600 -0.011 0.000 1.045 149 E CA 0.323 56.715 56.400 -0.013 0.000 0.868 149 E CB 0.402 30.095 29.700 -0.011 0.000 0.885 149 E HN 0.562 nan 8.360 nan 0.000 0.505 150 R N 0.436 120.927 120.500 -0.015 0.000 2.313 150 R HA 0.092 4.432 4.340 -0.001 0.000 0.199 150 R C 0.501 176.789 176.300 -0.021 0.000 0.958 150 R CA -0.061 56.027 56.100 -0.019 0.000 1.047 150 R CB 0.262 30.549 30.300 -0.022 0.000 0.955 150 R HN -0.018 nan 8.270 nan 0.000 0.481 151 I N 1.094 121.657 120.570 -0.012 0.000 2.668 151 I HA -0.048 4.122 4.170 -0.001 0.000 0.285 151 I C 0.794 176.909 176.117 -0.003 0.000 1.168 151 I CA 0.798 62.094 61.300 -0.007 0.000 1.424 151 I CB 0.587 38.589 38.000 0.003 0.000 1.377 151 I HN -0.002 nan 8.210 nan 0.000 0.560 152 S N 5.733 121.422 115.700 -0.020 0.000 2.911 152 S HA 0.713 5.183 4.470 -0.001 0.000 0.319 152 S C -1.042 173.556 174.600 -0.003 0.000 1.154 152 S CA -0.513 57.670 58.200 -0.028 0.000 0.857 152 S CB 1.422 64.533 63.200 -0.148 0.000 1.279 152 S HN 0.418 nan 8.310 nan 0.000 0.593 153 Y N 0.143 120.422 120.300 -0.036 0.000 2.528 153 Y HA 0.791 5.341 4.550 -0.001 0.000 0.335 153 Y C -0.015 175.854 175.900 -0.051 0.000 1.093 153 Y CA -1.029 57.044 58.100 -0.045 0.000 1.134 153 Y CB 0.970 39.403 38.460 -0.046 0.000 1.253 153 Y HN 0.395 nan 8.280 nan 0.000 0.478 154 S N 1.324 117.063 115.700 0.065 0.000 2.439 154 S HA 0.075 4.544 4.470 -0.001 0.000 0.282 154 S C 0.495 175.154 174.600 0.098 0.000 1.170 154 S CA -0.287 57.906 58.200 -0.012 0.000 1.054 154 S CB 0.170 63.357 63.200 -0.020 0.000 0.956 154 S HN 0.914 nan 8.310 nan 0.000 0.490 155 D N 3.547 123.944 120.400 -0.005 0.000 2.117 155 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 155 D C 2.023 178.357 176.300 0.057 0.000 0.982 155 D CA 1.696 55.747 54.000 0.086 0.000 0.828 155 D CB 0.059 40.848 40.800 -0.019 0.000 0.967 155 D HN 0.814 nan 8.370 nan 0.000 0.464 156 E N 0.449 120.654 120.200 0.009 0.000 2.058 156 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 156 E C 2.322 178.925 176.600 0.004 0.000 0.997 156 E CA 1.106 57.506 56.400 -0.000 0.000 0.801 156 E CB -0.720 28.968 29.700 -0.020 0.000 0.746 156 E HN 0.274 nan 8.360 nan 0.000 0.450 157 V N 2.193 122.109 119.914 0.002 0.000 2.358 157 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 157 V C 2.770 178.870 176.094 0.010 0.000 1.047 157 V CA 1.784 64.076 62.300 -0.012 0.000 1.035 157 V CB -0.903 30.900 31.823 -0.033 0.000 0.658 157 V HN 0.433 nan 8.190 nan 0.000 0.452 158 A N 0.289 123.139 122.820 0.049 0.000 1.883 158 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 158 A C 2.367 179.989 177.584 0.064 0.000 1.186 158 A CA 2.146 54.208 52.037 0.042 0.000 0.624 158 A CB -0.527 18.493 19.000 0.033 0.000 0.822 158 A HN 0.530 nan 8.150 nan 0.000 0.444 159 R N -0.833 119.700 120.500 0.054 0.000 2.081 159 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 159 R C 2.673 179.029 176.300 0.094 0.000 1.131 159 R CA 1.481 57.623 56.100 0.070 0.000 0.960 159 R CB -0.513 29.808 30.300 0.035 0.000 0.856 159 R HN 0.549 nan 8.270 nan 0.000 0.436 160 S N 0.829 116.554 115.700 0.041 0.000 2.356 160 S HA -0.186 4.283 4.470 -0.001 0.000 0.223 160 S C 1.694 176.293 174.600 -0.001 0.000 1.032 160 S CA 1.555 59.760 58.200 0.008 0.000 1.005 160 S CB -0.021 63.162 63.200 -0.028 0.000 0.867 160 S HN 0.332 nan 8.310 nan 0.000 0.449 161 E N -0.082 120.123 120.200 0.008 0.000 2.051 161 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 161 E C 1.772 178.399 176.600 0.044 0.000 0.991 161 E CA 1.433 57.835 56.400 0.002 0.000 0.799 161 E CB -0.371 29.335 29.700 0.010 0.000 0.748 161 E HN 0.630 nan 8.360 nan 0.000 0.449 162 F N 1.937 121.867 119.950 -0.033 0.000 2.161 162 F HA -0.191 4.335 4.527 -0.001 0.000 0.300 162 F C 1.950 177.740 175.800 -0.017 0.000 1.089 162 F CA 1.592 59.586 58.000 -0.011 0.000 1.282 162 F CB 0.128 39.129 39.000 0.001 0.000 1.010 162 F HN -0.071 nan 8.300 nan 0.000 0.485 163 E N -1.156 119.124 120.200 0.133 0.000 2.274 163 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 163 E C 1.692 178.208 176.600 -0.141 0.000 0.996 163 E CA 1.496 57.926 56.400 0.050 0.000 0.840 163 E CB -0.066 29.689 29.700 0.091 0.000 0.772 163 E HN 0.496 nan 8.360 nan 0.000 0.491 164 T N -2.999 111.382 114.554 -0.289 0.000 3.044 164 T HA 0.360 4.709 4.350 -0.001 0.000 0.260 164 T C 0.868 175.041 174.700 -0.878 0.000 1.019 164 T CA -0.081 61.633 62.100 -0.643 0.000 0.921 164 T CB 0.754 69.431 68.868 -0.318 0.000 1.053 164 T HN 0.040 nan 8.240 nan 0.000 0.533 165 A N 1.359 123.885 122.820 -0.491 0.000 3.063 165 A HA 0.580 4.899 4.320 -0.001 0.000 0.263 165 A C 0.609 178.125 177.584 -0.114 0.000 1.736 165 A CA -0.599 51.293 52.037 -0.242 0.000 1.408 165 A CB -1.284 17.651 19.000 -0.108 0.000 1.108 165 A HN 0.352 nan 8.150 nan 0.000 0.621 166 F N 0.345 120.297 119.950 0.002 0.000 2.149 166 F HA -0.039 4.488 4.527 -0.000 0.000 0.294 166 F C 1.877 177.678 175.800 0.002 0.000 1.095 166 F CA 1.024 59.023 58.000 -0.003 0.000 1.276 166 F CB -0.836 38.165 39.000 0.003 0.000 1.023 166 F HN 0.491 nan 8.300 nan 0.000 0.480 167 L N 0.494 121.820 121.223 0.171 0.000 2.046 167 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 167 L C 2.158 179.054 176.870 0.043 0.000 1.077 167 L CA 1.644 56.533 54.840 0.083 0.000 0.747 167 L CB -0.715 41.365 42.059 0.035 0.000 0.896 167 L HN -0.001 nan 8.230 nan 0.000 0.432 168 N N 0.008 118.722 118.700 0.023 0.000 2.166 168 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 168 N C 1.894 177.386 175.510 -0.031 0.000 1.019 168 N CA 1.371 54.401 53.050 -0.033 0.000 0.856 168 N CB -0.263 38.192 38.487 -0.053 0.000 0.993 168 N HN 0.408 nan 8.380 nan 0.000 0.426 169 R N 0.128 120.642 120.500 0.023 0.000 2.092 169 R HA -0.008 4.332 4.340 -0.001 0.000 0.231 169 R C 2.299 178.696 176.300 0.162 0.000 1.119 169 R CA 1.049 57.184 56.100 0.058 0.000 0.970 169 R CB -0.399 29.980 30.300 0.132 0.000 0.864 169 R HN 0.137 nan 8.270 nan 0.000 0.440 170 S N 1.098 116.894 115.700 0.159 0.000 2.359 170 S HA -0.118 4.351 4.470 -0.001 0.000 0.224 170 S C 1.977 176.671 174.600 0.157 0.000 1.035 170 S CA 1.115 59.415 58.200 0.168 0.000 1.018 170 S CB -0.174 63.084 63.200 0.096 0.000 0.876 170 S HN 0.223 nan 8.310 nan 0.000 0.448 171 L N 0.674 121.938 121.223 0.069 0.000 2.042 171 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 171 L C 2.846 179.771 176.870 0.093 0.000 1.076 171 L CA 1.415 56.288 54.840 0.056 0.000 0.749 171 L CB -0.932 41.107 42.059 -0.032 0.000 0.893 171 L HN 0.478 nan 8.230 nan 0.000 0.432 172 C N -1.205 118.088 119.300 -0.012 0.000 2.432 172 C HA -0.206 4.253 4.460 -0.001 0.000 0.277 172 C C 2.691 177.613 174.990 -0.112 0.000 1.249 172 C CA 0.396 59.343 59.018 -0.119 0.000 1.725 172 C CB -0.897 26.681 27.740 -0.269 0.000 2.028 172 C HN 0.435 nan 8.230 nan 0.000 0.477 173 Y N -0.433 119.901 120.300 0.058 0.000 2.242 173 Y HA -0.114 4.435 4.550 -0.001 0.000 0.291 173 Y C 2.263 178.208 175.900 0.075 0.000 1.137 173 Y CA 1.551 59.680 58.100 0.048 0.000 1.181 173 Y CB -0.866 37.616 38.460 0.037 0.000 0.989 173 Y HN 0.348 nan 8.280 nan 0.000 0.527 174 F N 0.066 120.103 119.950 0.146 0.000 2.102 174 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 174 F C 1.929 177.818 175.800 0.147 0.000 1.105 174 F CA 1.496 59.576 58.000 0.133 0.000 1.239 174 F CB -0.531 38.542 39.000 0.122 0.000 0.991 174 F HN -0.080 nan 8.300 nan 0.000 0.474 175 L N 0.143 121.497 121.223 0.219 0.000 2.042 175 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 175 L C 2.430 179.288 176.870 -0.020 0.000 1.076 175 L CA 1.675 56.564 54.840 0.081 0.000 0.749 175 L CB -0.724 41.371 42.059 0.060 0.000 0.893 175 L HN 0.094 nan 8.230 nan 0.000 0.432 176 K N -0.591 119.792 120.400 -0.028 0.000 2.057 176 K HA -0.227 4.093 4.320 -0.001 0.000 0.206 176 K C 2.192 178.739 176.600 -0.087 0.000 1.050 176 K CA 1.166 57.427 56.287 -0.043 0.000 0.935 176 K CB -0.102 32.388 32.500 -0.016 0.000 0.715 176 K HN 0.078 nan 8.250 nan 0.000 0.439 177 Q N 0.483 120.189 119.800 -0.157 0.000 2.096 177 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 177 Q C 1.109 176.832 176.000 -0.462 0.000 0.982 177 Q CA 1.690 57.293 55.803 -0.333 0.000 0.850 177 Q CB -0.031 28.417 28.738 -0.484 0.000 0.901 177 Q HN 0.425 nan 8.270 nan 0.000 0.422 178 H N -0.137 118.769 119.070 -0.273 0.000 2.517 178 H HA 0.291 4.846 4.556 -0.001 0.000 0.282 178 H C -0.250 174.999 175.328 -0.131 0.000 1.023 178 H CA 0.238 56.146 56.048 -0.232 0.000 1.169 178 H CB 0.157 29.716 29.762 -0.338 0.000 1.454 178 H HN 0.227 nan 8.280 nan 0.000 0.556 179 R N 0.284 120.758 120.500 -0.044 0.000 3.205 179 R HA -0.174 4.166 4.340 -0.001 0.000 0.249 179 R C 0.334 176.631 176.300 -0.004 0.000 0.937 179 R CA 0.252 56.339 56.100 -0.022 0.000 0.641 179 R CB -2.042 28.250 30.300 -0.014 0.000 1.114 179 R HN 0.345 nan 8.270 nan 0.000 0.451 180 I N -0.121 120.444 120.570 -0.007 0.000 3.445 180 I HA 0.120 4.289 4.170 -0.001 0.000 0.288 180 I C 1.187 177.293 176.117 -0.018 0.000 1.198 180 I CA 0.335 61.629 61.300 -0.011 0.000 1.417 180 I CB 0.438 38.435 38.000 -0.004 0.000 1.205 180 I HN 0.303 nan 8.210 nan 0.000 0.448 181 I N -1.671 118.884 120.570 -0.024 0.000 2.846 181 I HA 0.509 4.678 4.170 -0.001 0.000 0.307 181 I C -1.356 174.742 176.117 -0.033 0.000 1.053 181 I CA -0.633 60.647 61.300 -0.032 0.000 1.050 181 I CB 2.098 40.069 38.000 -0.049 0.000 1.239 181 I HN -0.062 nan 8.210 nan 0.000 0.439 182 D N 1.799 122.181 120.400 -0.030 0.000 2.772 182 D HA 0.385 5.024 4.640 -0.001 0.000 0.326 182 D C -0.772 175.512 176.300 -0.027 0.000 1.207 182 D CA -0.201 53.783 54.000 -0.027 0.000 0.777 182 D CB 0.421 41.212 40.800 -0.017 0.000 1.169 182 D HN 0.654 nan 8.370 nan 0.000 0.506 183 E N -0.095 120.080 120.200 -0.042 0.000 2.277 183 E HA 0.354 4.704 4.350 -0.001 0.000 0.266 183 E C -1.179 175.392 176.600 -0.050 0.000 0.901 183 E CA -0.863 55.514 56.400 -0.037 0.000 0.782 183 E CB 1.848 31.526 29.700 -0.038 0.000 1.228 183 E HN 0.204 nan 8.360 nan 0.000 0.424 184 D N 0.680 121.064 120.400 -0.028 0.000 2.493 184 D HA -0.050 4.590 4.640 -0.001 0.000 0.240 184 D C 0.653 176.918 176.300 -0.058 0.000 1.142 184 D CA 0.201 54.188 54.000 -0.022 0.000 0.872 184 D CB 0.863 41.669 40.800 0.011 0.000 1.173 184 D HN 0.149 nan 8.370 nan 0.000 0.467 185 V N 3.919 123.759 119.914 -0.125 0.000 2.358 185 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 185 V C 2.116 178.169 176.094 -0.069 0.000 1.047 185 V CA 1.374 63.541 62.300 -0.222 0.000 1.035 185 V CB -0.534 30.934 31.823 -0.591 0.000 0.658 185 V HN 0.639 nan 8.190 nan 0.000 0.452 186 E N 0.044 120.259 120.200 0.026 0.000 2.110 186 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 186 E C 2.132 178.847 176.600 0.192 0.000 0.988 186 E CA 1.475 57.967 56.400 0.152 0.000 0.804 186 E CB -0.180 29.645 29.700 0.209 0.000 0.745 186 E HN 0.755 nan 8.360 nan 0.000 0.458 187 E N 0.360 120.619 120.200 0.098 0.000 2.051 187 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 187 E C 2.099 178.739 176.600 0.066 0.000 0.991 187 E CA 0.614 57.056 56.400 0.070 0.000 0.799 187 E CB -0.079 29.640 29.700 0.032 0.000 0.748 187 E HN 0.060 nan 8.360 nan 0.000 0.449 188 L N 0.551 121.796 121.223 0.036 0.000 2.012 188 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 188 L C 2.132 179.059 176.870 0.095 0.000 1.073 188 L CA 1.839 56.696 54.840 0.029 0.000 0.748 188 L CB -0.438 41.599 42.059 -0.037 0.000 0.891 188 L HN 0.296 nan 8.230 nan 0.000 0.431 189 M N -1.022 118.649 119.600 0.119 0.000 2.254 189 M HA -0.154 4.325 4.480 -0.001 0.000 0.265 189 M C 2.171 178.695 176.300 0.374 0.000 1.066 189 M CA 1.292 56.712 55.300 0.199 0.000 1.123 189 M CB -1.075 31.558 32.600 0.055 0.000 1.388 189 M HN 0.447 nan 8.290 nan 0.000 0.425 190 E N 0.527 120.962 120.200 0.393 0.000 2.085 190 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 190 E C 2.019 178.634 176.600 0.026 0.000 0.994 190 E CA 1.180 57.666 56.400 0.144 0.000 0.801 190 E CB -0.000 29.679 29.700 -0.035 0.000 0.743 190 E HN 0.278 nan 8.360 nan 0.000 0.453 191 L N 0.216 121.467 121.223 0.047 0.000 2.027 191 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 191 L C 2.248 179.133 176.870 0.026 0.000 1.074 191 L CA 1.812 56.653 54.840 0.001 0.000 0.745 191 L CB -0.962 41.114 42.059 0.029 0.000 0.898 191 L HN 0.228 nan 8.230 nan 0.000 0.433 192 Y N 0.413 120.705 120.300 -0.014 0.000 2.181 192 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 192 Y C 2.697 178.591 175.900 -0.011 0.000 1.146 192 Y CA 2.401 60.494 58.100 -0.012 0.000 1.164 192 Y CB -0.643 37.816 38.460 -0.002 0.000 0.982 192 Y HN 0.471 nan 8.280 nan 0.000 0.515 193 T N -2.351 112.229 114.554 0.042 0.000 2.821 193 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 193 T C 1.826 176.435 174.700 -0.151 0.000 1.046 193 T CA 1.512 63.595 62.100 -0.028 0.000 1.139 193 T CB -0.310 68.646 68.868 0.147 0.000 0.871 193 T HN 0.276 nan 8.240 nan 0.000 0.454 194 K N 0.860 121.123 120.400 -0.228 0.000 2.097 194 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 194 K C 2.677 179.092 176.600 -0.308 0.000 1.050 194 K CA 1.300 57.319 56.287 -0.446 0.000 0.938 194 K CB -0.224 31.830 32.500 -0.743 0.000 0.718 194 K HN 0.534 nan 8.250 nan 0.000 0.442 195 Q N 0.640 120.292 119.800 -0.246 0.000 2.061 195 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 195 Q C 1.998 177.882 176.000 -0.194 0.000 0.984 195 Q CA 1.857 57.546 55.803 -0.190 0.000 0.846 195 Q CB -0.117 28.498 28.738 -0.204 0.000 0.902 195 Q HN 0.356 nan 8.270 nan 0.000 0.421 196 C N 0.101 119.221 119.300 -0.299 0.000 2.448 196 C HA 0.117 4.577 4.460 -0.001 0.000 0.280 196 C C 2.410 177.330 174.990 -0.116 0.000 1.398 196 C CA 0.583 59.456 59.018 -0.241 0.000 1.774 196 C CB -0.905 26.641 27.740 -0.323 0.000 1.888 196 C HN 0.627 nan 8.230 nan 0.000 0.519 197 A N -0.307 122.462 122.820 -0.086 0.000 2.275 197 A HA 0.324 4.644 4.320 -0.001 0.000 0.212 197 A C 0.666 178.287 177.584 0.063 0.000 1.201 197 A CA -0.068 51.967 52.037 -0.003 0.000 0.843 197 A CB -0.418 18.610 19.000 0.047 0.000 0.873 197 A HN 0.586 nan 8.150 nan 0.000 0.492 198 I N 1.913 122.514 120.570 0.051 0.000 2.821 198 I HA -0.044 4.126 4.170 -0.001 0.000 0.294 198 I C 0.497 176.634 176.117 0.033 0.000 1.210 198 I CA 0.577 61.923 61.300 0.077 0.000 1.430 198 I CB 0.351 38.381 38.000 0.051 0.000 1.356 198 I HN 0.558 nan 8.210 nan 0.000 0.563 199 E N 8.212 128.421 120.200 0.016 0.000 2.312 199 E HA 0.830 5.179 4.350 -0.001 0.000 0.267 199 E C -0.813 175.775 176.600 -0.019 0.000 0.894 199 E CA -1.060 55.319 56.400 -0.035 0.000 0.773 199 E CB 2.575 32.225 29.700 -0.084 0.000 1.241 199 E HN 0.628 nan 8.360 nan 0.000 0.432 200 M N -0.591 118.996 119.600 -0.021 0.000 2.895 200 M HA 0.419 4.899 4.480 -0.001 0.000 0.271 200 M C -1.108 175.248 176.300 0.093 0.000 1.174 200 M CA -0.836 54.492 55.300 0.047 0.000 0.816 200 M CB 1.960 34.621 32.600 0.101 0.000 1.647 200 M HN 0.589 nan 8.290 nan 0.000 0.506 201 T N -1.353 113.284 114.554 0.138 0.000 2.847 201 T HA 0.347 4.697 4.350 -0.001 0.000 0.279 201 T C 1.371 176.293 174.700 0.370 0.000 0.984 201 T CA -0.124 62.100 62.100 0.207 0.000 0.988 201 T CB 1.047 69.984 68.868 0.114 0.000 1.040 201 T HN 1.148 nan 8.240 nan 0.000 0.528 202 C N 0.334 119.855 119.300 0.369 0.000 2.411 202 C HA -0.030 4.429 4.460 -0.001 0.000 0.279 202 C C 2.461 177.497 174.990 0.076 0.000 1.288 202 C CA 0.320 59.420 59.018 0.137 0.000 1.764 202 C CB -1.932 25.858 27.740 0.082 0.000 1.974 202 C HN 0.830 nan 8.230 nan 0.000 0.498 203 I N 1.859 122.493 120.570 0.107 0.000 2.179 203 I HA -0.174 3.995 4.170 -0.001 0.000 0.242 203 I C 2.463 178.679 176.117 0.166 0.000 1.088 203 I CA 2.063 63.439 61.300 0.127 0.000 1.357 203 I CB -0.627 37.429 38.000 0.094 0.000 1.051 203 I HN 0.280 nan 8.210 nan 0.000 0.409 204 D N 0.727 121.196 120.400 0.115 0.000 2.117 204 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 204 D C 2.062 178.373 176.300 0.018 0.000 0.987 204 D CA 1.177 55.213 54.000 0.061 0.000 0.829 204 D CB -0.349 40.486 40.800 0.059 0.000 0.961 204 D HN 0.170 nan 8.370 nan 0.000 0.460 205 L N 1.090 122.336 121.223 0.038 0.000 2.046 205 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 205 L C 2.184 179.017 176.870 -0.062 0.000 1.077 205 L CA 1.794 56.615 54.840 -0.032 0.000 0.747 205 L CB -0.759 41.229 42.059 -0.118 0.000 0.896 205 L HN -0.025 nan 8.230 nan 0.000 0.432 206 A N -0.618 122.192 122.820 -0.018 0.000 1.940 206 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 206 A C 2.534 180.098 177.584 -0.033 0.000 1.176 206 A CA 1.896 53.946 52.037 0.021 0.000 0.631 206 A CB -0.671 18.396 19.000 0.113 0.000 0.814 206 A HN 0.511 nan 8.150 nan 0.000 0.446 207 R N -0.355 120.059 120.500 -0.144 0.000 2.092 207 R HA -0.052 4.288 4.340 -0.001 0.000 0.231 207 R C 1.896 178.015 176.300 -0.301 0.000 1.119 207 R CA 1.519 57.314 56.100 -0.508 0.000 0.970 207 R CB -0.367 29.595 30.300 -0.564 0.000 0.864 207 R HN 0.585 nan 8.270 nan 0.000 0.440 208 I N -0.174 120.284 120.570 -0.187 0.000 2.226 208 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 208 I C 2.451 178.495 176.117 -0.122 0.000 1.100 208 I CA 1.461 62.667 61.300 -0.157 0.000 1.374 208 I CB -0.640 37.284 38.000 -0.127 0.000 1.057 208 I HN 0.372 nan 8.210 nan 0.000 0.413 209 G N 1.108 109.848 108.800 -0.099 0.000 2.442 209 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 209 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 209 G C 1.663 176.525 174.900 -0.064 0.000 1.141 209 G CA 0.673 45.734 45.100 -0.066 0.000 0.763 209 G HN 0.279 nan 8.290 nan 0.000 0.554 210 L N 0.778 121.943 121.223 -0.097 0.000 2.093 210 L HA 0.074 4.414 4.340 -0.001 0.000 0.208 210 L C 2.842 179.663 176.870 -0.083 0.000 1.085 210 L CA 1.199 55.989 54.840 -0.084 0.000 0.755 210 L CB -0.380 41.606 42.059 -0.122 0.000 0.904 210 L HN 0.065 nan 8.230 nan 0.000 0.435 211 V N -0.225 119.621 119.914 -0.114 0.000 2.332 211 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 211 V C 2.567 178.635 176.094 -0.044 0.000 1.055 211 V CA 2.140 64.388 62.300 -0.086 0.000 1.038 211 V CB -0.585 31.169 31.823 -0.114 0.000 0.651 211 V HN 0.440 nan 8.190 nan 0.000 0.450 212 L N 0.114 121.314 121.223 -0.039 0.000 2.017 212 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 212 L C 2.711 179.582 176.870 0.002 0.000 1.073 212 L CA 1.713 56.550 54.840 -0.006 0.000 0.745 212 L CB -0.837 41.223 42.059 0.001 0.000 0.894 212 L HN 0.358 nan 8.230 nan 0.000 0.432 213 A N -0.367 122.450 122.820 -0.004 0.000 2.070 213 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 213 A C 1.930 179.519 177.584 0.008 0.000 1.159 213 A CA 1.214 53.255 52.037 0.006 0.000 0.656 213 A CB -0.523 18.481 19.000 0.006 0.000 0.800 213 A HN 0.432 nan 8.150 nan 0.000 0.453 214 L N -0.653 120.571 121.223 0.001 0.000 2.791 214 L HA 0.126 4.465 4.340 -0.001 0.000 0.239 214 L C -0.409 176.466 176.870 0.008 0.000 1.203 214 L CA -0.196 54.647 54.840 0.004 0.000 1.002 214 L CB -0.228 41.829 42.059 -0.003 0.000 1.295 214 L HN 0.211 nan 8.230 nan 0.000 0.504 215 D N 1.422 121.829 120.400 0.012 0.000 2.772 215 D HA -0.200 4.440 4.640 -0.001 0.000 0.233 215 D C 1.244 177.558 176.300 0.024 0.000 1.143 215 D CA 1.253 55.265 54.000 0.020 0.000 0.700 215 D CB -0.997 39.815 40.800 0.019 0.000 1.076 215 D HN 0.688 nan 8.370 nan 0.000 0.430 216 G N -0.239 108.573 108.800 0.020 0.000 2.176 216 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.232 216 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.232 216 G C 0.322 175.233 174.900 0.018 0.000 0.986 216 G CA 0.385 45.502 45.100 0.028 0.000 0.643 216 G HN 0.655 nan 8.290 nan 0.000 0.522 217 R N 1.071 121.575 120.500 0.007 0.000 2.410 217 R HA 0.437 4.776 4.340 -0.001 0.000 0.288 217 R C -0.510 175.783 176.300 -0.012 0.000 1.051 217 R CA -0.407 55.695 56.100 0.004 0.000 1.021 217 R CB 0.536 30.839 30.300 0.005 0.000 1.032 217 R HN 0.135 nan 8.270 nan 0.000 0.481 218 D N 4.845 125.241 120.400 -0.006 0.000 2.383 218 D HA 0.043 4.683 4.640 -0.001 0.000 0.252 218 D C -1.527 174.770 176.300 -0.004 0.000 1.166 218 D CA -1.702 52.290 54.000 -0.012 0.000 0.879 218 D CB 1.612 42.419 40.800 0.011 0.000 1.164 218 D HN 0.429 nan 8.370 nan 0.000 0.462 219 P HA -0.115 nan 4.420 nan 0.000 0.229 219 P C 0.940 178.273 177.300 0.055 0.000 1.160 219 P CA 0.982 64.087 63.100 0.007 0.000 0.777 219 P CB 0.315 32.001 31.700 -0.024 0.000 0.814 220 H N 0.944 120.007 119.070 -0.012 0.000 2.399 220 H HA 0.055 4.610 4.556 -0.002 0.000 0.300 220 H C 1.803 177.136 175.328 0.007 0.000 1.048 220 H CA 2.041 58.095 56.048 0.009 0.000 1.370 220 H CB 0.038 29.806 29.762 0.009 0.000 1.428 220 H HN 0.038 nan 8.280 nan 0.000 0.534 221 S N -1.591 114.091 115.700 -0.031 0.000 2.603 221 S HA 0.194 4.664 4.470 -0.001 0.000 0.232 221 S C 0.766 175.344 174.600 -0.036 0.000 1.016 221 S CA 0.212 58.373 58.200 -0.065 0.000 0.976 221 S CB 0.191 63.431 63.200 0.066 0.000 0.921 221 S HN 0.370 nan 8.310 nan 0.000 0.516 222 S N 1.155 116.842 115.700 -0.020 0.000 3.257 222 S HA -0.211 4.259 4.470 -0.001 0.000 0.300 222 S C 0.127 174.728 174.600 0.001 0.000 1.275 222 S CA 1.456 59.649 58.200 -0.011 0.000 1.023 222 S CB -2.105 61.084 63.200 -0.019 0.000 1.180 222 S HN 1.042 nan 8.310 nan 0.000 0.660 223 E N 1.576 121.782 120.200 0.010 0.000 2.318 223 E HA 0.500 4.850 4.350 -0.001 0.000 0.265 223 E C -2.991 173.622 176.600 0.022 0.000 1.069 223 E CA -2.466 53.944 56.400 0.017 0.000 0.893 223 E CB 0.542 30.255 29.700 0.022 0.000 1.076 223 E HN 0.102 nan 8.360 nan 0.000 0.414 224 P HA 0.112 nan 4.420 nan 0.000 0.284 224 P C 0.211 177.544 177.300 0.054 0.000 1.343 224 P CA -0.151 62.971 63.100 0.036 0.000 0.826 224 P CB 0.630 32.351 31.700 0.036 0.000 0.956 225 L N 2.723 123.980 121.223 0.057 0.000 2.291 225 L HA 0.097 4.437 4.340 -0.001 0.000 0.214 225 L C 1.413 178.396 176.870 0.189 0.000 1.120 225 L CA 1.052 55.949 54.840 0.095 0.000 0.799 225 L CB -0.492 41.584 42.059 0.028 0.000 0.925 225 L HN 0.417 nan 8.230 nan 0.000 0.446 226 M N -2.835 116.851 119.600 0.143 0.000 2.578 226 M HA 0.587 5.066 4.480 -0.001 0.000 0.276 226 M C -2.950 173.406 176.300 0.094 0.000 1.245 226 M CA -1.959 53.436 55.300 0.159 0.000 0.871 226 M CB 1.835 34.572 32.600 0.229 0.000 1.722 226 M HN -0.380 nan 8.290 nan 0.000 0.473 227 P HA 0.135 nan 4.420 nan 0.000 0.270 227 P C 0.559 177.894 177.300 0.058 0.000 1.223 227 P CA -0.455 62.679 63.100 0.057 0.000 0.785 227 P CB 0.677 32.407 31.700 0.049 0.000 0.923 228 L N 1.370 122.620 121.223 0.045 0.000 2.042 228 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 228 L C 1.401 178.298 176.870 0.045 0.000 1.076 228 L CA 2.015 56.879 54.840 0.040 0.000 0.749 228 L CB -0.525 41.552 42.059 0.029 0.000 0.893 228 L HN 0.231 nan 8.230 nan 0.000 0.432 229 D N -0.711 119.717 120.400 0.047 0.000 2.178 229 D HA -0.158 4.482 4.640 -0.001 0.000 0.201 229 D C 2.286 178.632 176.300 0.076 0.000 0.980 229 D CA 1.430 55.462 54.000 0.053 0.000 0.842 229 D CB -0.128 40.704 40.800 0.053 0.000 0.948 229 D HN 0.296 nan 8.370 nan 0.000 0.472 230 V N 1.194 121.160 119.914 0.086 0.000 2.323 230 V HA -0.168 3.951 4.120 -0.001 0.000 0.244 230 V C 2.531 178.695 176.094 0.116 0.000 1.041 230 V CA 1.609 63.976 62.300 0.112 0.000 1.025 230 V CB -0.757 31.129 31.823 0.106 0.000 0.656 230 V HN 0.167 nan 8.190 nan 0.000 0.451 231 A N 0.068 122.943 122.820 0.093 0.000 1.908 231 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 231 A C 2.380 180.002 177.584 0.063 0.000 1.181 231 A CA 1.593 53.677 52.037 0.077 0.000 0.627 231 A CB -0.470 18.563 19.000 0.055 0.000 0.818 231 A HN 0.409 nan 8.150 nan 0.000 0.445 232 R N -0.402 120.127 120.500 0.048 0.000 2.080 232 R HA -0.105 4.235 4.340 -0.001 0.000 0.236 232 R C 2.094 178.402 176.300 0.013 0.000 1.137 232 R CA 1.610 57.724 56.100 0.023 0.000 0.943 232 R CB -0.945 29.361 30.300 0.011 0.000 0.846 232 R HN 0.644 nan 8.270 nan 0.000 0.431 233 I N 0.550 121.147 120.570 0.046 0.000 2.118 233 I HA -0.396 3.773 4.170 -0.001 0.000 0.241 233 I C 2.611 178.796 176.117 0.113 0.000 1.070 233 I CA 1.463 62.795 61.300 0.053 0.000 1.327 233 I CB -0.497 37.632 38.000 0.215 0.000 1.034 233 I HN 0.169 nan 8.210 nan 0.000 0.405 234 C N 0.630 120.050 119.300 0.200 0.000 2.401 234 C HA -0.189 4.271 4.460 -0.001 0.000 0.276 234 C C 2.736 177.819 174.990 0.155 0.000 1.233 234 C CA 0.907 60.068 59.018 0.239 0.000 1.753 234 C CB -1.087 26.758 27.740 0.175 0.000 2.029 234 C HN 0.436 nan 8.230 nan 0.000 0.478 235 K N 0.563 121.008 120.400 0.075 0.000 2.148 235 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 235 K C 2.195 178.800 176.600 0.009 0.000 1.050 235 K CA 1.886 58.200 56.287 0.045 0.000 0.942 235 K CB -0.410 32.107 32.500 0.029 0.000 0.724 235 K HN 0.755 nan 8.250 nan 0.000 0.446 236 T N -0.664 113.849 114.554 -0.070 0.000 2.708 236 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 236 T C 1.758 176.364 174.700 -0.158 0.000 1.037 236 T CA 1.085 63.083 62.100 -0.170 0.000 1.146 236 T CB -0.464 68.208 68.868 -0.326 0.000 0.865 236 T HN 0.004 nan 8.240 nan 0.000 0.435 237 F N 1.379 121.353 119.950 0.039 0.000 2.293 237 F HA 0.309 4.836 4.527 -0.001 0.000 0.300 237 F C 2.502 178.318 175.800 0.027 0.000 1.086 237 F CA 0.593 58.616 58.000 0.039 0.000 1.375 237 F CB -0.719 38.318 39.000 0.062 0.000 1.045 237 F HN 0.131 nan 8.300 nan 0.000 0.516 238 M N -1.038 118.665 119.600 0.173 0.000 2.460 238 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 238 M C 1.748 178.094 176.300 0.078 0.000 1.071 238 M CA 0.759 56.117 55.300 0.097 0.000 1.096 238 M CB -0.215 32.430 32.600 0.074 0.000 1.408 238 M HN -0.005 nan 8.290 nan 0.000 0.463 239 V N -0.720 119.238 119.914 0.075 0.000 2.575 239 V HA -0.115 4.004 4.120 -0.001 0.000 0.242 239 V C 2.494 178.634 176.094 0.077 0.000 1.045 239 V CA 1.989 64.337 62.300 0.080 0.000 1.065 239 V CB -0.590 31.264 31.823 0.051 0.000 0.717 239 V HN 0.540 nan 8.190 nan 0.000 0.467 240 T N -1.669 112.925 114.554 0.067 0.000 2.942 240 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 240 T C 1.164 175.920 174.700 0.093 0.000 1.062 240 T CA 1.165 63.307 62.100 0.070 0.000 1.139 240 T CB -0.460 68.444 68.868 0.059 0.000 0.883 240 T HN 0.667 nan 8.240 nan 0.000 0.468 241 C N -0.285 119.086 119.300 0.119 0.000 3.607 241 C HA 0.790 5.250 4.460 -0.001 0.000 0.304 241 C C 1.933 176.961 174.990 0.063 0.000 2.634 241 C CA -0.912 58.162 59.018 0.094 0.000 1.594 241 C CB -0.640 27.166 27.740 0.111 0.000 3.304 241 C HN 0.433 nan 8.230 nan 0.000 0.392 242 G N 0.845 109.667 108.800 0.036 0.000 2.603 242 G HA2 0.202 4.161 3.960 -0.001 0.000 0.214 242 G HA3 0.202 4.161 3.960 -0.001 0.000 0.214 242 G C 0.700 175.546 174.900 -0.090 0.000 1.140 242 G CA 0.428 45.520 45.100 -0.014 0.000 0.800 242 G HN 0.465 nan 8.290 nan 0.000 0.533 243 M N 2.210 121.736 119.600 -0.124 0.000 2.289 243 M HA 0.251 4.731 4.480 -0.001 0.000 0.354 243 M C 0.156 176.421 176.300 -0.058 0.000 1.210 243 M CA -1.728 53.478 55.300 -0.156 0.000 1.174 243 M CB -0.594 31.863 32.600 -0.239 0.000 1.297 243 M HN 0.330 nan 8.290 nan 0.000 0.423 244 Y N 3.372 123.651 120.300 -0.034 0.000 2.831 244 Y HA -0.154 4.396 4.550 -0.001 0.000 0.378 244 Y C 1.073 176.973 175.900 -0.001 0.000 1.332 244 Y CA 1.228 59.323 58.100 -0.008 0.000 1.693 244 Y CB -1.239 37.222 38.460 0.002 0.000 1.191 244 Y HN 0.894 nan 8.280 nan 0.000 0.516 245 N N -0.136 118.567 118.700 0.005 0.000 2.980 245 N HA -0.215 4.525 4.740 -0.001 0.000 0.219 245 N C 0.780 176.303 175.510 0.020 0.000 0.883 245 N CA 1.795 54.851 53.050 0.011 0.000 1.018 245 N CB -1.432 37.059 38.487 0.006 0.000 1.041 245 N HN 1.450 nan 8.380 nan 0.000 0.592 246 S N -2.277 113.437 115.700 0.024 0.000 3.073 246 S HA 0.351 4.821 4.470 -0.001 0.000 0.252 246 S C 0.989 175.638 174.600 0.083 0.000 0.953 246 S CA 0.086 58.315 58.200 0.049 0.000 1.105 246 S CB 0.609 63.842 63.200 0.054 0.000 1.070 246 S HN 0.129 nan 8.310 nan 0.000 0.574 247 S N 1.697 117.436 115.700 0.064 0.000 2.399 247 S HA 0.021 4.491 4.470 -0.001 0.000 0.231 247 S C 2.031 176.712 174.600 0.135 0.000 1.022 247 S CA 1.490 59.748 58.200 0.098 0.000 0.983 247 S CB -0.741 62.498 63.200 0.064 0.000 0.803 247 S HN 0.768 nan 8.310 nan 0.000 0.480 248 G N 1.254 110.108 108.800 0.090 0.000 2.404 248 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.215 248 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.215 248 G C 1.203 176.148 174.900 0.075 0.000 1.174 248 G CA 0.808 45.951 45.100 0.073 0.000 0.780 248 G HN 0.562 nan 8.290 nan 0.000 0.537 249 E N -0.557 119.691 120.200 0.080 0.000 2.085 249 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 249 E C 2.051 178.703 176.600 0.087 0.000 0.994 249 E CA 0.894 57.335 56.400 0.068 0.000 0.801 249 E CB -0.264 29.476 29.700 0.066 0.000 0.743 249 E HN 0.411 nan 8.360 nan 0.000 0.453 250 F N 0.840 120.786 119.950 -0.007 0.000 2.146 250 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 250 F C 2.121 177.917 175.800 -0.006 0.000 1.096 250 F CA 1.483 59.478 58.000 -0.009 0.000 1.275 250 F CB -0.416 38.582 39.000 -0.003 0.000 1.008 250 F HN 0.080 nan 8.300 nan 0.000 0.480 251 A N 0.327 123.214 122.820 0.111 0.000 1.978 251 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 251 A C 2.241 179.786 177.584 -0.066 0.000 1.170 251 A CA 2.041 54.089 52.037 0.019 0.000 0.636 251 A CB -1.114 17.927 19.000 0.068 0.000 0.810 251 A HN 0.524 nan 8.150 nan 0.000 0.448 252 I N -1.239 119.299 120.570 -0.054 0.000 2.333 252 I HA -0.150 4.019 4.170 -0.001 0.000 0.246 252 I C 2.292 178.343 176.117 -0.111 0.000 1.106 252 I CA 1.263 62.525 61.300 -0.064 0.000 1.411 252 I CB -0.056 37.924 38.000 -0.033 0.000 1.082 252 I HN 0.195 nan 8.210 nan 0.000 0.420 253 K N -0.470 119.839 120.400 -0.151 0.000 2.305 253 K HA 0.064 4.384 4.320 -0.001 0.000 0.199 253 K C 1.425 177.851 176.600 -0.291 0.000 1.047 253 K CA 0.665 56.842 56.287 -0.184 0.000 0.976 253 K CB 0.620 33.032 32.500 -0.146 0.000 0.765 253 K HN 0.163 nan 8.250 nan 0.000 0.474 254 V N -1.729 117.902 119.914 -0.472 0.000 3.161 254 V HA 0.214 4.334 4.120 -0.001 0.000 0.221 254 V C 0.977 176.844 176.094 -0.378 0.000 1.296 254 V CA 0.471 62.435 62.300 -0.558 0.000 1.306 254 V CB 0.891 32.023 31.823 -1.151 0.000 1.171 254 V HN 0.328 nan 8.190 nan 0.000 0.513 255 G N 1.879 110.449 108.800 -0.383 0.000 2.130 255 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 255 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 255 G C -0.043 174.832 174.900 -0.041 0.000 0.999 255 G CA 0.301 45.316 45.100 -0.141 0.000 0.686 255 G HN 0.879 nan 8.290 nan 0.000 0.515 256 I N -2.962 117.618 120.570 0.015 0.000 2.892 256 I HA 0.785 4.955 4.170 -0.001 0.000 0.306 256 I C -2.679 173.581 176.117 0.238 0.000 1.078 256 I CA -3.359 58.011 61.300 0.118 0.000 1.032 256 I CB 2.116 40.182 38.000 0.111 0.000 1.229 256 I HN -0.145 nan 8.210 nan 0.000 0.435 257 P HA 0.327 nan 4.420 nan 0.000 0.266 257 P C -0.956 176.415 177.300 0.118 0.000 1.215 257 P CA 0.174 63.349 63.100 0.126 0.000 0.763 257 P CB 0.789 32.533 31.700 0.073 0.000 0.806 258 A N 2.887 125.743 122.820 0.060 0.000 2.594 258 A HA 0.745 5.065 4.320 -0.001 0.000 0.295 258 A C -1.192 176.308 177.584 -0.139 0.000 1.071 258 A CA -0.635 51.365 52.037 -0.061 0.000 0.685 258 A CB 1.614 20.508 19.000 -0.176 0.000 1.285 258 A HN 0.336 nan 8.150 nan 0.000 0.405 259 K N 0.555 120.878 120.400 -0.128 0.000 2.378 259 K HA 0.701 5.020 4.320 -0.001 0.000 0.252 259 K C -0.350 176.174 176.600 -0.127 0.000 0.931 259 K CA 0.128 56.351 56.287 -0.108 0.000 0.794 259 K CB 1.738 34.217 32.500 -0.035 0.000 1.181 259 K HN 1.011 nan 8.250 nan 0.000 0.425 260 S N 1.219 116.847 115.700 -0.121 0.000 2.664 260 S HA 0.922 5.392 4.470 -0.001 0.000 0.304 260 S C -0.048 174.539 174.600 -0.021 0.000 1.099 260 S CA -0.649 57.498 58.200 -0.087 0.000 1.003 260 S CB 1.737 64.870 63.200 -0.112 0.000 1.092 260 S HN 0.718 nan 8.310 nan 0.000 0.525 261 G N -0.630 108.180 108.800 0.018 0.000 2.672 261 G HA2 0.520 4.480 3.960 -0.001 0.000 0.292 261 G HA3 0.520 4.480 3.960 -0.001 0.000 0.292 261 G C 0.411 175.351 174.900 0.066 0.000 1.375 261 G CA -0.358 44.771 45.100 0.049 0.000 0.890 261 G HN 1.471 nan 8.290 nan 0.000 0.476 262 V N -1.066 118.893 119.914 0.074 0.000 3.305 262 V HA 0.008 4.127 4.120 -0.001 0.000 0.269 262 V C 2.045 178.165 176.094 0.043 0.000 1.157 262 V CA 1.995 64.345 62.300 0.083 0.000 1.157 262 V CB -0.365 31.550 31.823 0.154 0.000 0.772 262 V HN 0.775 nan 8.190 nan 0.000 0.498 263 S N -0.125 115.598 115.700 0.038 0.000 2.603 263 S HA 0.404 4.873 4.470 -0.001 0.000 0.220 263 S C 1.676 176.326 174.600 0.083 0.000 0.967 263 S CA 0.627 58.839 58.200 0.020 0.000 0.920 263 S CB 0.155 63.347 63.200 -0.014 0.000 0.773 263 S HN 1.735 nan 8.310 nan 0.000 0.529 264 G N 0.175 109.051 108.800 0.128 0.000 2.148 264 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.203 264 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.203 264 G C 0.266 175.312 174.900 0.244 0.000 0.993 264 G CA -0.426 44.771 45.100 0.162 0.000 0.661 264 G HN 1.004 nan 8.290 nan 0.000 0.518 265 G N -0.268 108.710 108.800 0.297 0.000 2.444 265 G HA2 0.634 4.594 3.960 -0.001 0.000 0.268 265 G HA3 0.634 4.594 3.960 -0.001 0.000 0.268 265 G C -0.210 174.643 174.900 -0.079 0.000 1.203 265 G CA -0.562 44.601 45.100 0.105 0.000 0.835 265 G HN 0.700 nan 8.290 nan 0.000 0.543 266 I N 1.592 122.031 120.570 -0.218 0.000 2.478 266 I HA 0.236 4.406 4.170 -0.001 0.000 0.287 266 I C -0.888 175.101 176.117 -0.213 0.000 1.042 266 I CA -0.826 60.370 61.300 -0.174 0.000 1.067 266 I CB 2.103 40.031 38.000 -0.120 0.000 1.233 266 I HN 0.294 nan 8.210 nan 0.000 0.431 267 L N 6.995 128.122 121.223 -0.159 0.000 2.282 267 L HA 0.900 5.240 4.340 -0.001 0.000 0.288 267 L C -0.392 176.435 176.870 -0.071 0.000 1.033 267 L CA 0.101 54.865 54.840 -0.126 0.000 0.807 267 L CB 1.207 43.211 42.059 -0.093 0.000 1.209 267 L HN 0.712 nan 8.230 nan 0.000 0.423 268 A N 4.315 127.109 122.820 -0.043 0.000 2.435 268 A HA 0.956 5.276 4.320 -0.001 0.000 0.304 268 A C -1.074 176.514 177.584 0.007 0.000 1.064 268 A CA -0.160 51.883 52.037 0.010 0.000 0.727 268 A CB 1.695 20.734 19.000 0.065 0.000 1.284 268 A HN 1.284 nan 8.150 nan 0.000 0.415 269 A N 1.549 124.386 122.820 0.027 0.000 2.522 269 A HA 0.579 4.898 4.320 -0.001 0.000 0.285 269 A C -0.912 176.693 177.584 0.034 0.000 1.198 269 A CA -0.317 51.731 52.037 0.018 0.000 0.742 269 A CB 0.573 19.582 19.000 0.014 0.000 1.176 269 A HN 1.156 nan 8.150 nan 0.000 0.444 270 V N 4.208 124.143 119.914 0.034 0.000 2.353 270 V HA 0.227 4.347 4.120 -0.001 0.000 0.264 270 V C -2.242 173.876 176.094 0.040 0.000 1.049 270 V CA -1.539 60.789 62.300 0.046 0.000 0.896 270 V CB 0.688 32.546 31.823 0.058 0.000 1.025 270 V HN 0.686 nan 8.190 nan 0.000 0.475 271 P HA 0.098 nan 4.420 nan 0.000 0.261 271 P C 1.119 178.438 177.300 0.031 0.000 1.183 271 P CA 1.392 64.509 63.100 0.029 0.000 0.761 271 P CB 0.462 32.176 31.700 0.025 0.000 0.785 272 G N 3.112 111.929 108.800 0.028 0.000 2.175 272 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.265 272 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.265 272 G C 1.025 175.951 174.900 0.042 0.000 0.979 272 G CA 0.558 45.677 45.100 0.031 0.000 0.663 272 G HN 0.554 nan 8.290 nan 0.000 0.533 273 R N -1.239 119.290 120.500 0.049 0.000 2.610 273 R HA 0.465 4.804 4.340 -0.001 0.000 0.171 273 R C 1.019 177.359 176.300 0.066 0.000 0.892 273 R CA 1.184 57.327 56.100 0.072 0.000 1.086 273 R CB 0.522 30.878 30.300 0.094 0.000 1.320 273 R HN 0.965 nan 8.270 nan 0.000 0.582 274 C N -1.888 117.433 119.300 0.034 0.000 3.306 274 C HA 0.821 5.280 4.460 -0.001 0.000 0.335 274 C C -0.213 174.767 174.990 -0.017 0.000 1.382 274 C CA -1.090 57.920 59.018 -0.013 0.000 1.254 274 C CB 1.038 28.706 27.740 -0.120 0.000 1.555 274 C HN 0.406 nan 8.230 nan 0.000 0.463 275 G N 0.235 109.023 108.800 -0.020 0.000 2.420 275 G HA2 0.807 4.766 3.960 -0.001 0.000 0.331 275 G HA3 0.807 4.766 3.960 -0.001 0.000 0.331 275 G C -1.370 173.509 174.900 -0.035 0.000 1.168 275 G CA -0.782 44.305 45.100 -0.022 0.000 0.936 275 G HN 0.948 nan 8.290 nan 0.000 0.479 276 I N 0.621 121.166 120.570 -0.043 0.000 2.569 276 I HA 0.574 4.744 4.170 -0.001 0.000 0.290 276 I C 0.254 176.322 176.117 -0.082 0.000 1.088 276 I CA -0.817 60.447 61.300 -0.059 0.000 1.047 276 I CB 2.758 40.731 38.000 -0.046 0.000 1.237 276 I HN 0.631 nan 8.210 nan 0.000 0.421 277 G N 4.747 113.482 108.800 -0.108 0.000 2.566 277 G HA2 0.726 4.686 3.960 -0.001 0.000 0.311 277 G HA3 0.726 4.686 3.960 -0.001 0.000 0.311 277 G C -1.393 173.362 174.900 -0.242 0.000 1.322 277 G CA -0.497 44.471 45.100 -0.221 0.000 0.969 277 G HN 0.330 nan 8.290 nan 0.000 0.490 278 V N 1.505 121.205 119.914 -0.356 0.000 2.789 278 V HA 0.643 4.763 4.120 -0.001 0.000 0.311 278 V C -1.323 174.521 176.094 -0.416 0.000 1.073 278 V CA -0.770 61.389 62.300 -0.236 0.000 0.921 278 V CB 1.907 33.668 31.823 -0.103 0.000 1.009 278 V HN 0.623 nan 8.190 nan 0.000 0.426 279 F N 1.745 121.708 119.950 0.022 0.000 2.518 279 F HA 0.801 5.327 4.527 -0.001 0.000 0.323 279 F C 0.561 176.376 175.800 0.024 0.000 1.129 279 F CA -0.829 57.180 58.000 0.016 0.000 0.920 279 F CB 2.465 41.471 39.000 0.009 0.000 1.160 279 F HN 0.571 nan 8.300 nan 0.000 0.440 280 G N 4.083 113.015 108.800 0.220 0.000 2.975 280 G HA2 0.403 4.363 3.960 -0.001 0.000 0.299 280 G HA3 0.403 4.363 3.960 -0.001 0.000 0.299 280 G C -2.576 172.395 174.900 0.119 0.000 1.587 280 G CA -1.319 43.865 45.100 0.140 0.000 1.052 280 G HN 0.305 nan 8.290 nan 0.000 0.545 281 P HA -0.061 nan 4.420 nan 0.000 0.219 281 P C 1.314 178.651 177.300 0.062 0.000 1.146 281 P CA 1.097 64.237 63.100 0.066 0.000 0.808 281 P CB 0.388 32.108 31.700 0.033 0.000 0.779 282 A N 0.410 123.272 122.820 0.069 0.000 2.444 282 A HA 0.240 4.559 4.320 -0.001 0.000 0.287 282 A C 0.109 177.742 177.584 0.082 0.000 1.195 282 A CA 0.100 52.181 52.037 0.073 0.000 0.858 282 A CB -1.071 17.976 19.000 0.079 0.000 1.117 282 A HN 0.076 nan 8.150 nan 0.000 0.521 283 L N 2.466 123.736 121.223 0.078 0.000 2.360 283 L HA 0.360 4.700 4.340 -0.001 0.000 0.271 283 L C 0.492 177.412 176.870 0.083 0.000 1.057 283 L CA -1.120 53.767 54.840 0.078 0.000 0.803 283 L CB 1.145 43.251 42.059 0.078 0.000 1.207 283 L HN 0.843 nan 8.230 nan 0.000 0.445 284 D N -0.157 120.288 120.400 0.074 0.000 2.414 284 D HA -0.054 4.585 4.640 -0.001 0.000 0.251 284 D C 0.597 176.934 176.300 0.062 0.000 1.252 284 D CA -0.412 53.632 54.000 0.072 0.000 0.999 284 D CB 0.412 41.247 40.800 0.058 0.000 1.093 284 D HN 0.635 nan 8.370 nan 0.000 0.515 285 D N -0.638 119.794 120.400 0.054 0.000 2.310 285 D HA -0.180 4.459 4.640 -0.001 0.000 0.212 285 D C 0.897 177.217 176.300 0.033 0.000 0.965 285 D CA 0.842 54.868 54.000 0.043 0.000 0.879 285 D CB -0.181 40.641 40.800 0.037 0.000 0.921 285 D HN 0.443 nan 8.370 nan 0.000 0.510 286 K N -0.484 119.936 120.400 0.033 0.000 2.374 286 K HA 0.260 4.580 4.320 -0.001 0.000 0.196 286 K C 1.043 177.659 176.600 0.026 0.000 1.023 286 K CA 0.421 56.722 56.287 0.024 0.000 1.103 286 K CB 0.757 33.272 32.500 0.024 0.000 0.848 286 K HN 0.254 nan 8.250 nan 0.000 0.528 287 G N 1.562 110.386 108.800 0.040 0.000 2.157 287 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.239 287 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.239 287 G C -0.357 174.571 174.900 0.047 0.000 0.982 287 G CA -0.371 44.761 45.100 0.053 0.000 0.650 287 G HN 0.243 nan 8.290 nan 0.000 0.527 288 N N 0.276 118.995 118.700 0.032 0.000 2.430 288 N HA 0.504 5.243 4.740 -0.001 0.000 0.298 288 N C 0.038 175.569 175.510 0.036 0.000 1.130 288 N CA 0.001 53.060 53.050 0.015 0.000 0.894 288 N CB 1.545 40.023 38.487 -0.016 0.000 1.209 288 N HN 0.146 nan 8.380 nan 0.000 0.503 289 S N 0.992 116.714 115.700 0.036 0.000 2.555 289 S HA -0.023 4.446 4.470 -0.001 0.000 0.293 289 S C 1.350 175.979 174.600 0.050 0.000 1.248 289 S CA -0.517 57.716 58.200 0.054 0.000 1.096 289 S CB -0.118 63.117 63.200 0.057 0.000 0.881 289 S HN 0.460 nan 8.310 nan 0.000 0.498 290 L N 6.572 127.832 121.223 0.061 0.000 1.988 290 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 290 L C 2.732 179.612 176.870 0.017 0.000 1.071 290 L CA 2.797 57.666 54.840 0.048 0.000 0.744 290 L CB -1.559 40.559 42.059 0.099 0.000 0.893 290 L HN 0.936 nan 8.230 nan 0.000 0.433 291 T N -2.993 111.604 114.554 0.072 0.000 2.720 291 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 291 T C 1.975 176.704 174.700 0.047 0.000 1.037 291 T CA 1.141 63.290 62.100 0.083 0.000 1.144 291 T CB -1.696 67.244 68.868 0.121 0.000 0.864 291 T HN 0.418 nan 8.240 nan 0.000 0.444 292 G N 1.155 109.988 108.800 0.054 0.000 2.421 292 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.216 292 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.216 292 G C 1.692 176.623 174.900 0.052 0.000 1.171 292 G CA 0.994 46.124 45.100 0.049 0.000 0.775 292 G HN 0.491 nan 8.290 nan 0.000 0.543 293 V N 1.012 120.962 119.914 0.059 0.000 2.343 293 V HA -0.149 3.971 4.120 -0.001 0.000 0.247 293 V C 2.855 178.940 176.094 -0.014 0.000 1.051 293 V CA 1.882 64.245 62.300 0.103 0.000 1.036 293 V CB -0.328 31.573 31.823 0.130 0.000 0.654 293 V HN 0.227 nan 8.190 nan 0.000 0.451 294 K N -0.157 120.172 120.400 -0.119 0.000 2.097 294 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 294 K C 2.111 178.637 176.600 -0.124 0.000 1.049 294 K CA 1.253 57.399 56.287 -0.236 0.000 0.933 294 K CB -0.710 31.472 32.500 -0.531 0.000 0.717 294 K HN 0.370 nan 8.250 nan 0.000 0.442 295 L N 1.360 122.555 121.223 -0.046 0.000 2.046 295 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 295 L C 2.065 178.918 176.870 -0.028 0.000 1.077 295 L CA 1.435 56.269 54.840 -0.010 0.000 0.747 295 L CB -0.509 41.583 42.059 0.056 0.000 0.896 295 L HN 0.064 nan 8.230 nan 0.000 0.432 296 L N -0.852 120.374 121.223 0.005 0.000 2.141 296 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 296 L C 2.480 179.309 176.870 -0.069 0.000 1.094 296 L CA 1.102 55.950 54.840 0.014 0.000 0.763 296 L CB -0.526 41.597 42.059 0.107 0.000 0.908 296 L HN 0.361 nan 8.230 nan 0.000 0.437 297 E N -0.026 120.108 120.200 -0.110 0.000 2.077 297 E HA -0.276 4.073 4.350 -0.001 0.000 0.193 297 E C 2.198 178.701 176.600 -0.161 0.000 0.989 297 E CA 1.178 57.486 56.400 -0.154 0.000 0.800 297 E CB -0.045 29.564 29.700 -0.152 0.000 0.746 297 E HN 0.237 nan 8.360 nan 0.000 0.452 298 R N 1.304 121.682 120.500 -0.203 0.000 2.075 298 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 298 R C 2.109 178.201 176.300 -0.346 0.000 1.126 298 R CA 1.191 57.085 56.100 -0.342 0.000 0.963 298 R CB -0.605 29.381 30.300 -0.523 0.000 0.858 298 R HN 0.146 nan 8.270 nan 0.000 0.435 299 L N -0.026 121.081 121.223 -0.195 0.000 2.017 299 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 299 L C 2.527 179.483 176.870 0.143 0.000 1.073 299 L CA 1.844 56.731 54.840 0.078 0.000 0.745 299 L CB -0.671 41.497 42.059 0.181 0.000 0.894 299 L HN 0.369 nan 8.230 nan 0.000 0.432 300 S N -0.269 115.451 115.700 0.033 0.000 2.370 300 S HA -0.263 4.206 4.470 -0.001 0.000 0.226 300 S C 2.078 176.675 174.600 -0.004 0.000 1.033 300 S CA 1.720 59.933 58.200 0.022 0.000 1.011 300 S CB -0.089 63.071 63.200 -0.067 0.000 0.852 300 S HN 0.286 nan 8.310 nan 0.000 0.457 301 K N -0.262 120.100 120.400 -0.063 0.000 2.032 301 K HA -0.107 4.212 4.320 -0.001 0.000 0.209 301 K C 2.076 178.620 176.600 -0.094 0.000 1.048 301 K CA 1.889 58.127 56.287 -0.081 0.000 0.927 301 K CB -0.541 31.894 32.500 -0.109 0.000 0.712 301 K HN 0.398 nan 8.250 nan 0.000 0.441 302 T N -0.204 114.272 114.554 -0.131 0.000 2.746 302 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 302 T C 1.110 175.550 174.700 -0.433 0.000 1.039 302 T CA 1.404 63.341 62.100 -0.273 0.000 1.142 302 T CB -0.231 68.468 68.868 -0.283 0.000 0.866 302 T HN 0.285 nan 8.240 nan 0.000 0.444 303 Y N 0.826 121.145 120.300 0.031 0.000 2.485 303 Y HA 0.442 4.990 4.550 -0.002 0.000 0.260 303 Y C 1.306 177.207 175.900 0.002 0.000 1.173 303 Y CA -0.531 57.569 58.100 0.000 0.000 1.252 303 Y CB -0.025 38.452 38.460 0.029 0.000 1.123 303 Y HN 0.088 nan 8.280 nan 0.000 0.524 304 S N 0.561 116.304 115.700 0.071 0.000 3.524 304 S HA -0.205 4.265 4.470 -0.001 0.000 0.377 304 S C 0.715 175.356 174.600 0.069 0.000 0.949 304 S CA 0.273 58.498 58.200 0.042 0.000 1.264 304 S CB -1.357 61.852 63.200 0.016 0.000 0.918 304 S HN 0.585 nan 8.310 nan 0.000 0.517 305 L N 1.109 122.381 121.223 0.082 0.000 2.341 305 L HA 0.116 4.455 4.340 -0.001 0.000 0.214 305 L C 1.664 178.558 176.870 0.040 0.000 1.115 305 L CA 0.708 55.599 54.840 0.085 0.000 0.820 305 L CB -0.320 41.800 42.059 0.101 0.000 0.944 305 L HN 0.612 nan 8.230 nan 0.000 0.452 306 S N 1.072 116.777 115.700 0.008 0.000 2.563 306 S HA 0.100 4.569 4.470 -0.001 0.000 0.294 306 S C 0.423 175.026 174.600 0.005 0.000 1.279 306 S CA -0.550 57.643 58.200 -0.011 0.000 1.069 306 S CB -0.010 63.169 63.200 -0.035 0.000 0.828 306 S HN 0.236 nan 8.310 nan 0.000 0.497 307 I N 0.000 120.575 120.570 0.008 0.000 2.984 307 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 307 I CA 0.000 61.307 61.300 0.012 0.000 1.566 307 I CB 0.000 38.011 38.000 0.019 0.000 1.214 307 I HN 0.000 nan 8.210 nan 0.000 0.494