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 1ajc_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQGATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAE ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.692 174.700 -0.014 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 2 P HA 0.183 nan 4.420 nan 0.000 0.257 2 P C -0.537 176.755 177.300 -0.013 0.000 1.359 2 P CA 0.061 63.156 63.100 -0.009 0.000 1.239 2 P CB 0.108 31.803 31.700 -0.009 0.000 1.549 3 E N 3.633 123.828 120.200 -0.009 0.000 2.129 3 E HA 0.179 4.527 4.350 -0.003 0.000 0.283 3 E C 0.158 176.766 176.600 0.013 0.000 1.080 3 E CA -0.438 55.954 56.400 -0.013 0.000 0.867 3 E CB 0.047 29.739 29.700 -0.013 0.000 1.056 3 E HN 0.329 nan 8.360 nan 0.000 0.404 4 M N 6.126 125.718 119.600 -0.013 0.000 2.133 4 M HA -0.180 4.299 4.480 -0.003 0.000 0.507 4 M C -1.990 174.430 176.300 0.201 0.000 1.192 4 M CA 0.379 55.691 55.300 0.021 0.000 0.608 4 M CB -0.404 32.092 32.600 -0.173 0.000 1.914 4 M HN 0.400 nan 8.290 nan 0.000 0.572 5 P HA 0.570 nan 4.420 nan 0.000 0.289 5 P C -1.175 176.253 177.300 0.213 0.000 1.293 5 P CA -0.702 62.507 63.100 0.182 0.000 0.897 5 P CB 1.442 33.193 31.700 0.085 0.000 1.166 6 V N 1.509 121.445 119.914 0.037 0.000 2.837 6 V HA 0.267 4.385 4.120 -0.003 0.000 0.310 6 V C 0.958 177.069 176.094 0.029 0.000 1.059 6 V CA -1.100 61.170 62.300 -0.050 0.000 1.004 6 V CB 0.884 32.571 31.823 -0.227 0.000 1.045 6 V HN 0.348 nan 8.190 nan 0.000 0.465 7 L N 2.814 124.078 121.223 0.069 0.000 2.505 7 L HA 0.072 4.410 4.340 -0.003 0.000 0.279 7 L C 1.539 178.452 176.870 0.072 0.000 1.211 7 L CA -0.330 54.554 54.840 0.073 0.000 1.059 7 L CB -0.565 41.562 42.059 0.114 0.000 1.340 7 L HN 0.862 nan 8.230 nan 0.000 0.447 8 E N 2.147 122.354 120.200 0.011 0.000 2.110 8 E HA -0.297 4.051 4.350 -0.003 0.000 0.225 8 E C 0.532 177.082 176.600 -0.083 0.000 1.063 8 E CA 1.695 58.091 56.400 -0.005 0.000 0.906 8 E CB -0.263 29.419 29.700 -0.031 0.000 0.795 8 E HN 0.638 nan 8.360 nan 0.000 0.479 9 N N -0.741 117.786 118.700 -0.287 0.000 2.500 9 N HA 0.231 4.970 4.740 -0.003 0.000 0.291 9 N C -1.065 173.976 175.510 -0.782 0.000 1.092 9 N CA -0.529 52.153 53.050 -0.613 0.000 0.890 9 N CB 1.063 39.373 38.487 -0.295 0.000 1.466 9 N HN -0.050 nan 8.380 nan 0.000 0.507 10 R N 1.905 121.489 120.500 -1.528 0.000 2.696 10 R HA 0.419 4.757 4.340 -0.003 0.000 0.355 10 R C -0.481 175.539 176.300 -0.467 0.000 1.138 10 R CA -0.254 55.392 56.100 -0.756 0.000 1.059 10 R CB 0.257 30.323 30.300 -0.390 0.000 1.380 10 R HN 0.543 nan 8.270 nan 0.000 0.578 11 A N 0.481 123.045 122.820 -0.426 0.000 2.279 11 A HA 0.698 5.017 4.320 -0.003 0.000 0.303 11 A C 0.100 177.627 177.584 -0.095 0.000 1.108 11 A CA -0.431 51.532 52.037 -0.124 0.000 0.830 11 A CB 0.609 19.577 19.000 -0.054 0.000 1.106 11 A HN 0.339 nan 8.150 nan 0.000 0.493 12 A N 0.518 123.311 122.820 -0.044 0.000 2.566 12 A HA 0.231 4.549 4.320 -0.003 0.000 0.245 12 A C 0.958 178.514 177.584 -0.047 0.000 1.056 12 A CA 0.151 52.164 52.037 -0.039 0.000 0.757 12 A CB -0.062 18.923 19.000 -0.025 0.000 0.979 12 A HN 0.847 nan 8.150 nan 0.000 0.508 13 Q N 1.543 121.315 119.800 -0.048 0.000 2.124 13 Q HA 0.093 4.431 4.340 -0.003 0.000 0.202 13 Q C 1.270 177.249 176.000 -0.035 0.000 0.977 13 Q CA 2.150 57.925 55.803 -0.046 0.000 0.850 13 Q CB -0.115 28.597 28.738 -0.044 0.000 0.901 13 Q HN 1.013 nan 8.270 nan 0.000 0.429 14 G N -1.361 107.422 108.800 -0.029 0.000 3.159 14 G HA2 0.093 4.052 3.960 -0.003 0.000 0.150 14 G HA3 0.093 4.052 3.960 -0.003 0.000 0.150 14 G C -1.433 173.455 174.900 -0.021 0.000 1.193 14 G CA -0.265 44.821 45.100 -0.024 0.000 1.177 14 G HN 0.076 nan 8.290 nan 0.000 0.635 15 D N 1.617 122.006 120.400 -0.018 0.000 2.359 15 D HA 0.153 4.791 4.640 -0.003 0.000 0.250 15 D C 2.048 178.339 176.300 -0.016 0.000 1.264 15 D CA -0.391 53.599 54.000 -0.017 0.000 0.911 15 D CB 0.107 40.898 40.800 -0.015 0.000 1.056 15 D HN 0.459 nan 8.370 nan 0.000 0.499 16 I N 1.256 121.816 120.570 -0.017 0.000 2.761 16 I HA -0.193 3.976 4.170 -0.003 0.000 0.266 16 I C 1.315 177.424 176.117 -0.013 0.000 1.239 16 I CA 1.370 62.660 61.300 -0.016 0.000 1.451 16 I CB -0.683 37.307 38.000 -0.016 0.000 1.096 16 I HN 0.322 nan 8.210 nan 0.000 0.465 17 T N -1.595 112.951 114.554 -0.013 0.000 3.081 17 T HA 0.541 4.889 4.350 -0.003 0.000 0.250 17 T C 0.795 175.489 174.700 -0.011 0.000 1.100 17 T CA 0.145 62.238 62.100 -0.012 0.000 1.038 17 T CB -0.095 68.766 68.868 -0.012 0.000 0.962 17 T HN 0.433 nan 8.240 nan 0.000 0.516 18 A N 2.005 124.818 122.820 -0.011 0.000 2.281 18 A HA 0.748 5.066 4.320 -0.003 0.000 0.329 18 A C -2.684 174.894 177.584 -0.011 0.000 1.122 18 A CA -2.183 49.847 52.037 -0.011 0.000 0.850 18 A CB 0.258 19.251 19.000 -0.011 0.000 1.207 18 A HN 0.180 nan 8.150 nan 0.000 0.495 19 P HA 0.237 nan 4.420 nan 0.000 0.264 19 P C 0.973 178.267 177.300 -0.011 0.000 1.183 19 P CA 1.966 65.060 63.100 -0.010 0.000 0.763 19 P CB 0.502 32.196 31.700 -0.009 0.000 0.807 20 G N 2.700 111.493 108.800 -0.012 0.000 2.180 20 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.263 20 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.263 20 G C 1.234 176.124 174.900 -0.017 0.000 0.989 20 G CA 0.514 45.606 45.100 -0.014 0.000 0.692 20 G HN 0.751 nan 8.290 nan 0.000 0.526 21 G N -0.037 108.754 108.800 -0.016 0.000 2.421 21 G HA2 0.289 4.247 3.960 -0.003 0.000 0.217 21 G HA3 0.289 4.247 3.960 -0.003 0.000 0.217 21 G C 1.631 176.519 174.900 -0.020 0.000 1.143 21 G CA 1.633 46.722 45.100 -0.018 0.000 0.784 21 G HN 1.520 nan 8.290 nan 0.000 0.541 22 A N 0.037 122.846 122.820 -0.017 0.000 2.307 22 A HA 0.399 4.717 4.320 -0.003 0.000 0.218 22 A C 1.273 178.845 177.584 -0.020 0.000 1.228 22 A CA -0.438 51.588 52.037 -0.018 0.000 0.857 22 A CB -0.064 18.928 19.000 -0.013 0.000 0.897 22 A HN 0.315 nan 8.150 nan 0.000 0.495 23 R N -0.237 120.250 120.500 -0.023 0.000 2.756 23 R HA 0.177 4.515 4.340 -0.003 0.000 0.264 23 R C 0.750 177.026 176.300 -0.039 0.000 1.026 23 R CA 0.249 56.334 56.100 -0.026 0.000 1.121 23 R CB 0.366 30.650 30.300 -0.027 0.000 0.999 23 R HN 0.381 nan 8.270 nan 0.000 0.449 24 R N 1.266 121.741 120.500 -0.042 0.000 2.287 24 R HA 0.194 4.533 4.340 -0.003 0.000 0.197 24 R C 0.199 176.449 176.300 -0.083 0.000 0.900 24 R CA 0.097 56.156 56.100 -0.069 0.000 1.052 24 R CB 0.314 30.582 30.300 -0.053 0.000 1.117 24 R HN 0.365 nan 8.270 nan 0.000 0.568 25 L N 1.022 122.212 121.223 -0.055 0.000 2.357 25 L HA 0.192 4.530 4.340 -0.003 0.000 0.273 25 L C 1.529 178.371 176.870 -0.047 0.000 1.080 25 L CA -0.173 54.636 54.840 -0.051 0.000 0.803 25 L CB 1.750 43.790 42.059 -0.031 0.000 1.174 25 L HN 0.143 nan 8.230 nan 0.000 0.443 26 T N -2.147 112.378 114.554 -0.047 0.000 3.034 26 T HA 0.340 4.688 4.350 -0.003 0.000 0.248 26 T C 0.623 175.305 174.700 -0.029 0.000 1.040 26 T CA 0.339 62.415 62.100 -0.040 0.000 1.107 26 T CB 0.532 69.373 68.868 -0.044 0.000 0.932 26 T HN 0.686 nan 8.240 nan 0.000 0.474 27 G N 0.269 109.053 108.800 -0.026 0.000 2.815 27 G HA2 0.496 4.455 3.960 -0.003 0.000 0.305 27 G HA3 0.496 4.455 3.960 -0.003 0.000 0.305 27 G C -1.954 172.937 174.900 -0.016 0.000 1.277 27 G CA -0.716 44.373 45.100 -0.019 0.000 0.795 27 G HN 0.237 nan 8.290 nan 0.000 0.528 28 D N -1.005 119.388 120.400 -0.012 0.000 2.350 28 D HA 0.388 5.027 4.640 -0.003 0.000 0.249 28 D C 1.006 177.302 176.300 -0.007 0.000 1.119 28 D CA -0.064 53.931 54.000 -0.008 0.000 0.886 28 D CB 1.424 42.220 40.800 -0.006 0.000 1.195 28 D HN 0.157 nan 8.370 nan 0.000 0.437 29 Q N 1.276 121.073 119.800 -0.004 0.000 2.424 29 Q HA 0.024 4.362 4.340 -0.003 0.000 0.204 29 Q C 1.611 177.612 176.000 0.002 0.000 0.933 29 Q CA 0.500 56.303 55.803 -0.001 0.000 0.929 29 Q CB 0.037 28.776 28.738 0.002 0.000 1.037 29 Q HN 0.632 nan 8.270 nan 0.000 0.511 30 T N 0.311 114.866 114.554 0.000 0.000 2.565 30 T HA -0.328 4.021 4.350 -0.003 0.000 0.265 30 T C 1.708 176.408 174.700 -0.000 0.000 1.082 30 T CA 2.035 64.135 62.100 0.000 0.000 1.173 30 T CB -0.580 68.287 68.868 -0.001 0.000 0.864 30 T HN 0.455 nan 8.240 nan 0.000 0.425 31 A N 1.365 124.185 122.820 -0.002 0.000 1.902 31 A HA 0.151 4.469 4.320 -0.003 0.000 0.217 31 A C 2.685 180.269 177.584 -0.000 0.000 1.181 31 A CA 2.026 54.062 52.037 -0.002 0.000 0.623 31 A CB -1.175 17.823 19.000 -0.003 0.000 0.818 31 A HN 0.572 nan 8.150 nan 0.000 0.443 32 A N -0.840 121.982 122.820 0.003 0.000 1.902 32 A HA -0.045 4.274 4.320 -0.003 0.000 0.217 32 A C 2.076 179.668 177.584 0.012 0.000 1.181 32 A CA 1.732 53.775 52.037 0.009 0.000 0.623 32 A CB -0.515 18.492 19.000 0.010 0.000 0.818 32 A HN 0.447 nan 8.150 nan 0.000 0.443 33 L N -0.583 120.645 121.223 0.009 0.000 2.156 33 L HA -0.036 4.303 4.340 -0.003 0.000 0.208 33 L C 2.561 179.429 176.870 -0.003 0.000 1.095 33 L CA 1.439 56.283 54.840 0.008 0.000 0.770 33 L CB -0.442 41.622 42.059 0.008 0.000 0.914 33 L HN 0.313 nan 8.230 nan 0.000 0.439 34 R N -0.519 119.978 120.500 -0.005 0.000 2.096 34 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 34 R C 1.330 177.618 176.300 -0.019 0.000 1.127 34 R CA 1.479 57.572 56.100 -0.013 0.000 0.968 34 R CB -0.317 29.977 30.300 -0.011 0.000 0.861 34 R HN 0.368 nan 8.270 nan 0.000 0.440 35 D N -0.530 119.862 120.400 -0.014 0.000 2.363 35 D HA -0.009 4.630 4.640 -0.003 0.000 0.220 35 D C 1.044 177.326 176.300 -0.030 0.000 0.994 35 D CA 0.750 54.738 54.000 -0.019 0.000 0.890 35 D CB 0.276 41.072 40.800 -0.007 0.000 0.906 35 D HN 0.027 nan 8.370 nan 0.000 0.530 36 S N -0.143 115.540 115.700 -0.027 0.000 2.548 36 S HA 0.082 4.550 4.470 -0.003 0.000 0.215 36 S C 0.453 175.000 174.600 -0.088 0.000 0.976 36 S CA -0.277 57.893 58.200 -0.049 0.000 0.908 36 S CB 0.652 63.850 63.200 -0.004 0.000 0.781 36 S HN 0.057 nan 8.310 nan 0.000 0.519 37 L N 2.183 123.362 121.223 -0.073 0.000 2.265 37 L HA 0.569 4.908 4.340 -0.003 0.000 0.288 37 L C 0.171 176.972 176.870 -0.114 0.000 1.058 37 L CA -0.172 54.616 54.840 -0.087 0.000 0.809 37 L CB 0.760 42.785 42.059 -0.057 0.000 1.179 37 L HN -0.036 nan 8.230 nan 0.000 0.429 38 S N 1.746 117.347 115.700 -0.164 0.000 2.649 38 S HA 0.350 4.818 4.470 -0.003 0.000 0.274 38 S C -0.254 174.143 174.600 -0.338 0.000 1.176 38 S CA -0.722 57.358 58.200 -0.200 0.000 0.988 38 S CB 0.848 63.934 63.200 -0.189 0.000 1.071 38 S HN 0.689 nan 8.310 nan 0.000 0.478 39 D N 3.309 123.515 120.400 -0.324 0.000 2.395 39 D HA 0.163 4.802 4.640 -0.003 0.000 0.226 39 D C 0.136 176.198 176.300 -0.397 0.000 1.146 39 D CA -0.356 53.329 54.000 -0.524 0.000 0.830 39 D CB 0.187 40.866 40.800 -0.200 0.000 0.958 39 D HN 0.176 nan 8.370 nan 0.000 0.501 40 K N 1.153 121.385 120.400 -0.280 0.000 2.107 40 K HA 0.353 4.671 4.320 -0.003 0.000 0.251 40 K C -2.419 174.195 176.600 0.024 0.000 1.012 40 K CA -2.219 54.014 56.287 -0.089 0.000 0.920 40 K CB -0.197 32.257 32.500 -0.078 0.000 1.033 40 K HN 0.012 nan 8.250 nan 0.000 0.478 41 P HA 0.031 nan 4.420 nan 0.000 0.267 41 P C -1.048 176.293 177.300 0.068 0.000 1.205 41 P CA 0.103 63.268 63.100 0.108 0.000 0.765 41 P CB 0.505 32.236 31.700 0.050 0.000 0.828 42 A N 3.841 126.716 122.820 0.091 0.000 2.309 42 A HA 0.153 4.471 4.320 -0.003 0.000 0.290 42 A C 1.436 179.016 177.584 -0.007 0.000 1.206 42 A CA -0.294 51.762 52.037 0.032 0.000 0.850 42 A CB 0.023 19.047 19.000 0.041 0.000 1.118 42 A HN 0.579 nan 8.150 nan 0.000 0.523 43 K N 2.189 122.574 120.400 -0.025 0.000 2.062 43 K HA -0.044 4.274 4.320 -0.003 0.000 0.205 43 K C 0.160 176.716 176.600 -0.074 0.000 1.051 43 K CA 1.118 57.391 56.287 -0.024 0.000 0.941 43 K CB -0.034 32.464 32.500 -0.002 0.000 0.719 43 K HN 0.859 nan 8.250 nan 0.000 0.440 44 N N -0.330 118.278 118.700 -0.152 0.000 2.509 44 N HA 0.386 5.124 4.740 -0.003 0.000 0.280 44 N C -1.071 174.264 175.510 -0.291 0.000 1.306 44 N CA -0.586 52.229 53.050 -0.392 0.000 0.782 44 N CB 1.971 39.939 38.487 -0.866 0.000 1.493 44 N HN -0.058 nan 8.380 nan 0.000 0.498 45 I N 1.034 121.386 120.570 -0.363 0.000 2.656 45 I HA 0.448 4.616 4.170 -0.003 0.000 0.292 45 I C -1.029 174.917 176.117 -0.285 0.000 1.144 45 I CA -0.557 60.629 61.300 -0.190 0.000 1.038 45 I CB 2.534 40.532 38.000 -0.003 0.000 1.244 45 I HN 0.289 nan 8.210 nan 0.000 0.420 46 I N 6.455 126.919 120.570 -0.176 0.000 2.447 46 I HA 0.403 4.571 4.170 -0.003 0.000 0.287 46 I C -1.012 175.004 176.117 -0.168 0.000 1.023 46 I CA -0.511 60.693 61.300 -0.159 0.000 1.083 46 I CB 2.334 40.328 38.000 -0.009 0.000 1.245 46 I HN 0.319 nan 8.210 nan 0.000 0.434 47 L N 7.165 128.244 121.223 -0.240 0.000 2.318 47 L HA 0.471 4.809 4.340 -0.003 0.000 0.277 47 L C -1.224 175.530 176.870 -0.194 0.000 1.008 47 L CA -0.775 53.940 54.840 -0.208 0.000 0.846 47 L CB 0.934 42.868 42.059 -0.210 0.000 1.220 47 L HN 0.425 nan 8.230 nan 0.000 0.423 48 L N 6.124 127.241 121.223 -0.178 0.000 2.257 48 L HA 0.425 4.763 4.340 -0.003 0.000 0.290 48 L C 0.120 176.867 176.870 -0.204 0.000 1.044 48 L CA -0.191 54.549 54.840 -0.167 0.000 0.810 48 L CB 1.236 43.203 42.059 -0.152 0.000 1.193 48 L HN 0.466 nan 8.230 nan 0.000 0.425 49 I N 2.566 123.022 120.570 -0.189 0.000 2.377 49 I HA 0.390 4.558 4.170 -0.003 0.000 0.293 49 I C 0.735 176.764 176.117 -0.146 0.000 0.987 49 I CA -0.234 60.940 61.300 -0.210 0.000 1.185 49 I CB 1.958 39.849 38.000 -0.183 0.000 1.341 49 I HN 0.568 nan 8.210 nan 0.000 0.455 50 G N 4.752 113.457 108.800 -0.158 0.000 2.468 50 G HA2 0.224 4.183 3.960 -0.003 0.000 0.320 50 G HA3 0.224 4.183 3.960 -0.003 0.000 0.320 50 G C -0.401 174.422 174.900 -0.128 0.000 1.137 50 G CA -0.369 44.646 45.100 -0.141 0.000 0.984 50 G HN 0.498 nan 8.290 nan 0.000 0.462 51 D N 1.888 122.234 120.400 -0.090 0.000 2.389 51 D HA 0.335 4.974 4.640 -0.003 0.000 0.263 51 D C 1.495 177.707 176.300 -0.147 0.000 1.255 51 D CA 1.598 55.545 54.000 -0.089 0.000 0.914 51 D CB 0.714 41.518 40.800 0.007 0.000 1.116 51 D HN 0.830 nan 8.370 nan 0.000 0.502 52 G N 3.723 112.338 108.800 -0.309 0.000 2.143 52 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.248 52 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.248 52 G C 0.573 175.405 174.900 -0.114 0.000 0.991 52 G CA 0.271 45.251 45.100 -0.200 0.000 0.689 52 G HN 0.556 nan 8.290 nan 0.000 0.522 53 M N 1.942 121.458 119.600 -0.140 0.000 3.213 53 M HA 0.491 4.969 4.480 -0.003 0.000 0.275 53 M C 1.006 177.264 176.300 -0.069 0.000 1.424 53 M CA 0.420 55.660 55.300 -0.100 0.000 1.561 53 M CB -0.525 32.000 32.600 -0.126 0.000 1.109 53 M HN 0.266 nan 8.290 nan 0.000 0.552 54 G N 1.453 110.238 108.800 -0.025 0.000 2.543 54 G HA2 0.133 4.091 3.960 -0.003 0.000 0.290 54 G HA3 0.133 4.091 3.960 -0.003 0.000 0.290 54 G C 0.270 175.179 174.900 0.014 0.000 1.310 54 G CA -0.454 44.652 45.100 0.011 0.000 1.025 54 G HN 0.657 nan 8.290 nan 0.000 0.502 55 D N -0.578 119.841 120.400 0.031 0.000 2.182 55 D HA -0.160 4.479 4.640 -0.003 0.000 0.201 55 D C 2.407 178.729 176.300 0.036 0.000 0.986 55 D CA 1.607 55.627 54.000 0.033 0.000 0.847 55 D CB 0.115 40.939 40.800 0.040 0.000 0.942 55 D HN 0.278 nan 8.370 nan 0.000 0.467 56 S N 0.251 115.971 115.700 0.033 0.000 2.383 56 S HA -0.154 4.314 4.470 -0.003 0.000 0.227 56 S C 1.763 176.377 174.600 0.023 0.000 1.026 56 S CA 1.080 59.295 58.200 0.025 0.000 0.981 56 S CB 0.147 63.357 63.200 0.017 0.000 0.818 56 S HN 0.054 nan 8.310 nan 0.000 0.472 57 E N 1.216 121.428 120.200 0.019 0.000 2.072 57 E HA 0.064 4.412 4.350 -0.003 0.000 0.190 57 E C 1.937 178.564 176.600 0.044 0.000 0.982 57 E CA 0.981 57.389 56.400 0.014 0.000 0.803 57 E CB -0.288 29.403 29.700 -0.016 0.000 0.755 57 E HN 0.550 nan 8.360 nan 0.000 0.453 58 I N 0.734 121.332 120.570 0.047 0.000 2.163 58 I HA -0.327 3.841 4.170 -0.003 0.000 0.243 58 I C 2.031 178.253 176.117 0.174 0.000 1.085 58 I CA 1.530 62.895 61.300 0.108 0.000 1.347 58 I CB -0.712 37.334 38.000 0.078 0.000 1.044 58 I HN 0.164 nan 8.210 nan 0.000 0.408 59 T N 1.059 115.676 114.554 0.104 0.000 2.622 59 T HA -0.208 4.140 4.350 -0.003 0.000 0.266 59 T C 2.127 176.881 174.700 0.090 0.000 1.047 59 T CA 1.603 63.752 62.100 0.083 0.000 1.159 59 T CB -0.567 68.333 68.868 0.053 0.000 0.863 59 T HN 0.491 nan 8.240 nan 0.000 0.422 60 A N 1.672 124.544 122.820 0.086 0.000 1.927 60 A HA -0.034 4.285 4.320 -0.003 0.000 0.220 60 A C 2.651 180.334 177.584 0.165 0.000 1.185 60 A CA 2.261 54.360 52.037 0.103 0.000 0.639 60 A CB -1.232 17.811 19.000 0.071 0.000 0.820 60 A HN 0.566 nan 8.150 nan 0.000 0.451 61 A N -0.837 122.095 122.820 0.188 0.000 1.930 61 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 61 A C 2.256 180.001 177.584 0.268 0.000 1.175 61 A CA 1.642 53.850 52.037 0.284 0.000 0.627 61 A CB -0.446 18.745 19.000 0.318 0.000 0.815 61 A HN 0.582 nan 8.150 nan 0.000 0.443 62 R N -0.291 120.262 120.500 0.088 0.000 2.055 62 R HA -0.142 4.196 4.340 -0.003 0.000 0.228 62 R C 1.902 178.126 176.300 -0.126 0.000 1.143 62 R CA 1.572 57.475 56.100 -0.328 0.000 0.945 62 R CB -0.391 29.724 30.300 -0.308 0.000 0.841 62 R HN 0.491 nan 8.270 nan 0.000 0.429 63 N N 0.320 119.014 118.700 -0.010 0.000 2.021 63 N HA -0.267 4.472 4.740 -0.003 0.000 0.198 63 N C 1.555 177.084 175.510 0.032 0.000 1.041 63 N CA 1.835 54.892 53.050 0.012 0.000 0.862 63 N CB -0.940 37.578 38.487 0.052 0.000 1.048 63 N HN 0.301 nan 8.380 nan 0.000 0.427 64 Y N 1.050 121.365 120.300 0.025 0.000 2.049 64 Y HA -0.140 4.408 4.550 -0.003 0.000 0.277 64 Y C 2.342 178.283 175.900 0.068 0.000 1.143 64 Y CA 2.303 60.440 58.100 0.061 0.000 1.115 64 Y CB -0.728 37.811 38.460 0.132 0.000 0.975 64 Y HN 0.106 nan 8.280 nan 0.000 0.487 65 A N -0.457 122.573 122.820 0.350 0.000 2.015 65 A HA -0.079 4.239 4.320 -0.003 0.000 0.219 65 A C 1.599 179.203 177.584 0.033 0.000 1.163 65 A CA 1.862 54.069 52.037 0.284 0.000 0.646 65 A CB -0.295 18.981 19.000 0.460 0.000 0.806 65 A HN 0.673 nan 8.150 nan 0.000 0.448 66 E N -1.668 118.479 120.200 -0.089 0.000 2.743 66 E HA 0.356 4.704 4.350 -0.003 0.000 0.222 66 E C 0.476 177.011 176.600 -0.108 0.000 0.959 66 E CA 0.214 56.540 56.400 -0.123 0.000 1.198 66 E CB 0.566 30.130 29.700 -0.227 0.000 1.100 66 E HN 0.695 nan 8.360 nan 0.000 0.518 67 G N 1.533 110.273 108.800 -0.101 0.000 2.733 67 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.686 67 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.686 67 G C 0.744 175.604 174.900 -0.067 0.000 1.373 67 G CA -0.294 44.759 45.100 -0.078 0.000 0.838 67 G HN 0.208 nan 8.290 nan 0.000 0.588 68 A N 0.401 123.195 122.820 -0.043 0.000 1.908 68 A HA 0.222 4.541 4.320 -0.003 0.000 0.218 68 A C 2.712 180.282 177.584 -0.024 0.000 1.181 68 A CA 2.663 54.683 52.037 -0.029 0.000 0.627 68 A CB -0.675 18.316 19.000 -0.016 0.000 0.818 68 A HN 2.422 nan 8.150 nan 0.000 0.445 69 G N -0.773 108.013 108.800 -0.023 0.000 3.088 69 G HA2 0.395 4.353 3.960 -0.003 0.000 0.212 69 G HA3 0.395 4.353 3.960 -0.003 0.000 0.212 69 G C 0.748 175.646 174.900 -0.003 0.000 1.173 69 G CA 0.562 45.655 45.100 -0.012 0.000 0.779 69 G HN 0.747 nan 8.290 nan 0.000 0.540 70 G N -0.477 108.309 108.800 -0.023 0.000 2.653 70 G HA2 0.422 4.381 3.960 -0.003 0.000 0.265 70 G HA3 0.422 4.381 3.960 -0.003 0.000 0.265 70 G C -1.102 173.835 174.900 0.061 0.000 1.237 70 G CA -0.508 44.582 45.100 -0.018 0.000 0.946 70 G HN 0.217 nan 8.290 nan 0.000 0.522 71 F N -1.064 118.797 119.950 -0.149 0.000 2.588 71 F HA 0.563 5.088 4.527 -0.003 0.000 0.314 71 F C -1.693 174.066 175.800 -0.068 0.000 1.134 71 F CA -1.827 56.115 58.000 -0.097 0.000 0.961 71 F CB 1.558 40.538 39.000 -0.033 0.000 1.239 71 F HN 0.270 nan 8.300 nan 0.000 0.448 72 F N 6.121 125.671 119.950 -0.666 0.000 2.413 72 F HA 0.342 4.867 4.527 -0.003 0.000 0.359 72 F C 1.269 176.501 175.800 -0.946 0.000 1.122 72 F CA -0.533 57.117 58.000 -0.583 0.000 1.160 72 F CB 1.206 39.982 39.000 -0.374 0.000 1.146 72 F HN 0.505 nan 8.300 nan 0.000 0.514 73 K N 1.990 122.183 120.400 -0.345 0.000 2.160 73 K HA -0.126 4.193 4.320 -0.003 0.000 0.206 73 K C 1.991 178.463 176.600 -0.214 0.000 1.047 73 K CA 1.377 57.514 56.287 -0.250 0.000 0.930 73 K CB -0.382 32.103 32.500 -0.025 0.000 0.720 73 K HN 0.775 nan 8.250 nan 0.000 0.450 74 G N -0.055 108.626 108.800 -0.199 0.000 2.680 74 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.224 74 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.224 74 G C 1.443 176.218 174.900 -0.209 0.000 1.454 74 G CA 0.096 45.085 45.100 -0.185 0.000 0.900 74 G HN 0.107 nan 8.290 nan 0.000 0.570 75 I N 1.600 122.007 120.570 -0.271 0.000 2.147 75 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 75 I C 1.757 177.789 176.117 -0.141 0.000 1.059 75 I CA 1.726 62.874 61.300 -0.254 0.000 1.320 75 I CB -0.105 37.631 38.000 -0.440 0.000 1.021 75 I HN 0.139 nan 8.210 nan 0.000 0.415 76 D N 0.306 120.618 120.400 -0.146 0.000 2.349 76 D HA 0.085 4.723 4.640 -0.003 0.000 0.215 76 D C 1.873 178.202 176.300 0.049 0.000 1.016 76 D CA 0.757 54.721 54.000 -0.060 0.000 0.870 76 D CB 0.179 40.925 40.800 -0.091 0.000 0.917 76 D HN 0.341 nan 8.370 nan 0.000 0.524 77 A N 0.187 122.985 122.820 -0.037 0.000 2.169 77 A HA 0.075 4.393 4.320 -0.003 0.000 0.212 77 A C 0.942 178.573 177.584 0.078 0.000 1.153 77 A CA -0.014 52.109 52.037 0.143 0.000 0.756 77 A CB -0.296 18.746 19.000 0.070 0.000 0.813 77 A HN 0.126 nan 8.150 nan 0.000 0.471 78 L N 1.317 122.562 121.223 0.037 0.000 2.418 78 L HA 0.153 4.491 4.340 -0.003 0.000 0.274 78 L C -0.888 176.038 176.870 0.093 0.000 1.135 78 L CA -1.132 53.743 54.840 0.059 0.000 0.870 78 L CB 0.461 42.542 42.059 0.036 0.000 1.154 78 L HN 0.156 nan 8.230 nan 0.000 0.462 79 P HA -0.144 nan 4.420 nan 0.000 0.216 79 P C 0.255 177.599 177.300 0.074 0.000 1.153 79 P CA 1.132 64.296 63.100 0.108 0.000 0.848 79 P CB 0.388 32.173 31.700 0.141 0.000 0.787 80 L N 0.885 122.149 121.223 0.069 0.000 2.265 80 L HA 0.332 4.670 4.340 -0.003 0.000 0.289 80 L C 0.622 177.509 176.870 0.027 0.000 1.033 80 L CA -0.388 54.476 54.840 0.039 0.000 0.814 80 L CB 1.379 43.454 42.059 0.026 0.000 1.203 80 L HN 0.003 nan 8.230 nan 0.000 0.423 81 T N -0.279 114.288 114.554 0.021 0.000 2.916 81 T HA 0.950 5.298 4.350 -0.003 0.000 0.292 81 T C -0.077 174.628 174.700 0.008 0.000 1.064 81 T CA -0.510 61.594 62.100 0.008 0.000 1.011 81 T CB 2.511 71.389 68.868 0.016 0.000 1.152 81 T HN 0.673 nan 8.240 nan 0.000 0.510 82 G N -0.007 108.790 108.800 -0.005 0.000 2.650 82 G HA2 0.585 4.543 3.960 -0.003 0.000 0.310 82 G HA3 0.585 4.543 3.960 -0.003 0.000 0.310 82 G C -2.220 172.688 174.900 0.013 0.000 1.270 82 G CA -0.895 44.214 45.100 0.014 0.000 0.810 82 G HN 0.761 nan 8.290 nan 0.000 0.493 83 Q N -0.432 119.402 119.800 0.056 0.000 2.289 83 Q HA 0.548 4.887 4.340 -0.003 0.000 0.270 83 Q C -1.582 174.548 176.000 0.218 0.000 1.038 83 Q CA -0.784 55.080 55.803 0.101 0.000 0.812 83 Q CB 2.561 31.362 28.738 0.104 0.000 1.300 83 Q HN 0.758 nan 8.270 nan 0.000 0.427 84 Y N -0.831 119.530 120.300 0.103 0.000 2.446 84 Y HA 0.830 5.378 4.550 -0.003 0.000 0.345 84 Y C -0.470 175.522 175.900 0.152 0.000 0.984 84 Y CA -1.874 56.299 58.100 0.121 0.000 1.058 84 Y CB 0.563 39.095 38.460 0.119 0.000 1.220 84 Y HN 0.555 nan 8.280 nan 0.000 0.455 85 T N 0.420 115.064 114.554 0.151 0.000 2.909 85 T HA 0.424 4.772 4.350 -0.003 0.000 0.289 85 T C -0.381 174.208 174.700 -0.186 0.000 1.005 85 T CA -0.087 62.013 62.100 0.001 0.000 1.084 85 T CB 0.448 69.394 68.868 0.130 0.000 0.975 85 T HN 0.963 nan 8.240 nan 0.000 0.509 86 H N -0.653 118.387 119.070 -0.050 0.000 2.777 86 H HA 0.296 4.850 4.556 -0.003 0.000 0.244 86 H C -0.256 175.012 175.328 -0.100 0.000 1.185 86 H CA -1.213 54.730 56.048 -0.174 0.000 0.945 86 H CB -1.336 28.371 29.762 -0.093 0.000 1.994 86 H HN 0.730 nan 8.280 nan 0.000 0.638 87 Y N 0.668 120.914 120.300 -0.089 0.000 2.788 87 Y HA 0.448 4.996 4.550 -0.003 0.000 0.341 87 Y C 0.400 176.287 175.900 -0.022 0.000 1.258 87 Y CA -0.617 57.464 58.100 -0.031 0.000 1.503 87 Y CB 0.340 38.775 38.460 -0.042 0.000 1.325 87 Y HN 0.342 nan 8.280 nan 0.000 0.614 88 A N 4.129 127.017 122.820 0.113 0.000 2.580 88 A HA 0.817 5.135 4.320 -0.003 0.000 0.275 88 A C -0.882 176.749 177.584 0.079 0.000 1.321 88 A CA -1.128 50.922 52.037 0.022 0.000 0.924 88 A CB 0.645 19.654 19.000 0.014 0.000 1.512 88 A HN 0.828 nan 8.150 nan 0.000 0.492 89 L N 0.502 121.748 121.223 0.038 0.000 2.341 89 L HA 0.373 4.711 4.340 -0.003 0.000 0.267 89 L C -0.373 176.517 176.870 0.034 0.000 1.009 89 L CA -0.864 53.998 54.840 0.036 0.000 0.819 89 L CB 1.798 43.879 42.059 0.037 0.000 1.323 89 L HN 0.798 nan 8.230 nan 0.000 0.425 90 N N 2.382 121.078 118.700 -0.008 0.000 2.420 90 N HA 0.053 4.791 4.740 -0.003 0.000 0.249 90 N C 0.573 176.067 175.510 -0.028 0.000 1.033 90 N CA -0.018 53.024 53.050 -0.014 0.000 0.944 90 N CB 1.497 39.960 38.487 -0.040 0.000 1.113 90 N HN 0.640 nan 8.380 nan 0.000 0.502 91 K N 3.317 123.687 120.400 -0.050 0.000 2.077 91 K HA -0.247 4.071 4.320 -0.003 0.000 0.213 91 K C 1.278 177.786 176.600 -0.154 0.000 1.051 91 K CA 1.739 57.914 56.287 -0.188 0.000 0.929 91 K CB 0.175 32.374 32.500 -0.500 0.000 0.715 91 K HN 0.324 nan 8.250 nan 0.000 0.451 92 K N -0.177 120.155 120.400 -0.114 0.000 2.116 92 K HA -0.054 4.264 4.320 -0.003 0.000 0.203 92 K C 1.920 178.494 176.600 -0.044 0.000 1.052 92 K CA 1.972 58.213 56.287 -0.077 0.000 0.952 92 K CB -0.173 32.289 32.500 -0.063 0.000 0.729 92 K HN 0.428 nan 8.250 nan 0.000 0.446 93 T N -4.239 110.292 114.554 -0.038 0.000 3.035 93 T HA 0.188 4.536 4.350 -0.003 0.000 0.259 93 T C 1.526 176.216 174.700 -0.016 0.000 1.078 93 T CA 0.616 62.702 62.100 -0.023 0.000 1.132 93 T CB -0.020 68.834 68.868 -0.023 0.000 0.900 93 T HN 0.284 nan 8.240 nan 0.000 0.480 94 G N 1.510 110.296 108.800 -0.024 0.000 2.179 94 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.260 94 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.260 94 G C 0.029 174.920 174.900 -0.015 0.000 0.977 94 G CA 0.288 45.380 45.100 -0.013 0.000 0.641 94 G HN 0.671 nan 8.290 nan 0.000 0.533 95 K N 0.798 121.177 120.400 -0.035 0.000 2.098 95 K HA 0.454 4.772 4.320 -0.003 0.000 0.257 95 K C -2.392 174.140 176.600 -0.115 0.000 0.999 95 K CA -1.933 54.315 56.287 -0.065 0.000 0.924 95 K CB 0.820 33.282 32.500 -0.063 0.000 1.028 95 K HN -0.014 nan 8.250 nan 0.000 0.466 96 P HA -0.064 nan 4.420 nan 0.000 0.268 96 P C -1.026 175.958 177.300 -0.528 0.000 1.205 96 P CA 0.285 63.176 63.100 -0.348 0.000 0.771 96 P CB 0.427 31.754 31.700 -0.622 0.000 0.858 97 D N 2.197 122.401 120.400 -0.327 0.000 2.462 97 D HA 0.118 4.756 4.640 -0.003 0.000 0.249 97 D C 0.546 176.748 176.300 -0.163 0.000 1.117 97 D CA -0.498 53.359 54.000 -0.240 0.000 0.900 97 D CB 0.147 40.912 40.800 -0.058 0.000 1.039 97 D HN 0.223 nan 8.370 nan 0.000 0.516 98 Y N 1.193 121.535 120.300 0.070 0.000 2.132 98 Y HA -0.203 4.345 4.550 -0.003 0.000 0.280 98 Y C 1.412 177.375 175.900 0.105 0.000 1.193 98 Y CA 0.813 58.957 58.100 0.074 0.000 1.157 98 Y CB -0.407 38.066 38.460 0.022 0.000 0.966 98 Y HN 0.163 nan 8.280 nan 0.000 0.511 99 V N 1.197 121.240 119.914 0.215 0.000 2.318 99 V HA 0.173 4.292 4.120 -0.003 0.000 0.271 99 V C 0.433 176.607 176.094 0.134 0.000 1.030 99 V CA -0.746 61.665 62.300 0.185 0.000 0.844 99 V CB 0.873 32.780 31.823 0.141 0.000 1.015 99 V HN 0.181 nan 8.190 nan 0.000 0.460 100 T N 3.644 118.306 114.554 0.180 0.000 2.816 100 T HA 0.273 4.621 4.350 -0.003 0.000 0.282 100 T C -0.191 174.531 174.700 0.036 0.000 0.993 100 T CA -0.492 61.673 62.100 0.108 0.000 0.994 100 T CB 0.942 69.907 68.868 0.162 0.000 1.025 100 T HN 0.928 nan 8.240 nan 0.000 0.529 101 D N 0.405 120.808 120.400 0.004 0.000 2.506 101 D HA 0.362 5.000 4.640 -0.003 0.000 0.254 101 D C 1.009 177.332 176.300 0.039 0.000 1.089 101 D CA -0.617 53.386 54.000 0.006 0.000 1.050 101 D CB 0.842 41.624 40.800 -0.030 0.000 1.221 101 D HN 0.394 nan 8.370 nan 0.000 0.589 102 S N -0.506 115.284 115.700 0.150 0.000 2.382 102 S HA -0.068 4.400 4.470 -0.003 0.000 0.228 102 S C 1.886 176.506 174.600 0.033 0.000 1.027 102 S CA 1.298 59.615 58.200 0.195 0.000 0.991 102 S CB -0.525 62.838 63.200 0.272 0.000 0.823 102 S HN 0.645 nan 8.310 nan 0.000 0.469 103 A N 1.903 124.711 122.820 -0.020 0.000 1.841 103 A HA 0.030 4.348 4.320 -0.003 0.000 0.216 103 A C 2.412 179.879 177.584 -0.195 0.000 1.199 103 A CA 1.885 53.855 52.037 -0.112 0.000 0.621 103 A CB -1.386 17.549 19.000 -0.108 0.000 0.835 103 A HN 0.529 nan 8.150 nan 0.000 0.445 104 A N 0.130 122.844 122.820 -0.177 0.000 1.908 104 A HA -0.137 4.182 4.320 -0.003 0.000 0.218 104 A C 2.528 179.977 177.584 -0.225 0.000 1.181 104 A CA 2.715 54.626 52.037 -0.211 0.000 0.627 104 A CB -1.057 17.851 19.000 -0.153 0.000 0.818 104 A HN 1.033 nan 8.150 nan 0.000 0.445 105 S N 0.177 115.779 115.700 -0.163 0.000 2.355 105 S HA 0.055 4.523 4.470 -0.003 0.000 0.222 105 S C 2.157 176.409 174.600 -0.580 0.000 1.031 105 S CA 1.295 59.399 58.200 -0.161 0.000 0.993 105 S CB -0.829 62.419 63.200 0.080 0.000 0.859 105 S HN 0.937 nan 8.310 nan 0.000 0.453 106 A N 1.934 124.278 122.820 -0.794 0.000 1.908 106 A HA -0.056 4.262 4.320 -0.003 0.000 0.218 106 A C 2.422 179.286 177.584 -1.201 0.000 1.181 106 A CA 2.172 53.288 52.037 -1.534 0.000 0.627 106 A CB -1.738 16.845 19.000 -0.694 0.000 0.818 106 A HN 0.579 nan 8.150 nan 0.000 0.445 107 T N 0.377 114.540 114.554 -0.651 0.000 2.746 107 T HA -0.039 4.309 4.350 -0.003 0.000 0.267 107 T C 2.230 176.660 174.700 -0.450 0.000 1.039 107 T CA 1.588 63.407 62.100 -0.469 0.000 1.142 107 T CB -0.522 68.142 68.868 -0.341 0.000 0.866 107 T HN 0.629 nan 8.240 nan 0.000 0.444 108 A N 1.522 124.097 122.820 -0.408 0.000 1.892 108 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 108 A C 2.160 179.664 177.584 -0.134 0.000 1.188 108 A CA 2.109 53.990 52.037 -0.260 0.000 0.631 108 A CB -1.090 17.797 19.000 -0.189 0.000 0.822 108 A HN 0.884 nan 8.150 nan 0.000 0.447 109 W N 0.494 121.782 121.300 -0.021 0.000 2.640 109 W HA 0.106 4.765 4.660 -0.003 0.000 0.268 109 W C 1.966 178.566 176.519 0.136 0.000 1.263 109 W CA 1.103 58.496 57.345 0.080 0.000 1.344 109 W CB -0.953 28.588 29.460 0.135 0.000 1.093 109 W HN 0.329 nan 8.180 nan 0.000 0.603 110 S N 0.113 115.726 115.700 -0.144 0.000 2.446 110 S HA -0.064 4.405 4.470 -0.003 0.000 0.225 110 S C 1.591 176.183 174.600 -0.013 0.000 1.016 110 S CA 1.321 59.562 58.200 0.068 0.000 0.943 110 S CB -1.023 62.107 63.200 -0.116 0.000 0.786 110 S HN 0.386 nan 8.310 nan 0.000 0.508 111 T N -4.088 110.230 114.554 -0.393 0.000 3.004 111 T HA 0.514 4.862 4.350 -0.003 0.000 0.266 111 T C 1.489 175.331 174.700 -1.430 0.000 0.986 111 T CA 0.657 62.270 62.100 -0.812 0.000 0.902 111 T CB 0.027 68.656 68.868 -0.399 0.000 1.118 111 T HN 1.182 nan 8.240 nan 0.000 0.522 112 G N 0.912 109.112 108.800 -1.000 0.000 2.153 112 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.252 112 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.252 112 G C 0.079 174.783 174.900 -0.326 0.000 0.994 112 G CA 0.339 45.058 45.100 -0.636 0.000 0.698 112 G HN 1.304 nan 8.290 nan 0.000 0.521 113 V N -0.252 119.423 119.914 -0.397 0.000 2.656 113 V HA 0.725 4.844 4.120 -0.003 0.000 0.307 113 V C -0.095 175.854 176.094 -0.241 0.000 1.051 113 V CA -1.373 60.735 62.300 -0.320 0.000 0.893 113 V CB 1.680 33.173 31.823 -0.549 0.000 0.999 113 V HN 0.161 nan 8.190 nan 0.000 0.426 114 K N 3.244 123.541 120.400 -0.172 0.000 2.237 114 K HA 0.466 4.785 4.320 -0.003 0.000 0.270 114 K C -0.052 176.470 176.600 -0.131 0.000 1.015 114 K CA 0.049 56.240 56.287 -0.161 0.000 0.949 114 K CB 1.557 33.982 32.500 -0.124 0.000 0.976 114 K HN 0.916 nan 8.250 nan 0.000 0.472 115 T N 0.507 114.977 114.554 -0.140 0.000 2.591 115 T HA 0.531 4.879 4.350 -0.003 0.000 0.274 115 T C -1.482 173.175 174.700 -0.072 0.000 0.945 115 T CA -0.643 61.382 62.100 -0.124 0.000 1.087 115 T CB 0.407 69.118 68.868 -0.261 0.000 1.416 115 T HN 0.420 nan 8.240 nan 0.000 0.514 116 Y N 0.468 120.720 120.300 -0.081 0.000 2.457 116 Y HA 0.696 5.244 4.550 -0.003 0.000 0.333 116 Y C 0.187 176.054 175.900 -0.055 0.000 1.119 116 Y CA -1.594 56.467 58.100 -0.064 0.000 1.143 116 Y CB 0.054 38.477 38.460 -0.061 0.000 1.230 116 Y HN 0.339 nan 8.280 nan 0.000 0.469 117 N N 1.519 120.237 118.700 0.030 0.000 2.359 117 N HA 0.274 5.012 4.740 -0.003 0.000 0.261 117 N C 1.037 176.533 175.510 -0.022 0.000 1.267 117 N CA 1.581 54.617 53.050 -0.023 0.000 0.864 117 N CB 0.776 39.272 38.487 0.014 0.000 1.063 117 N HN 1.130 nan 8.380 nan 0.000 0.474 118 G N 0.153 108.891 108.800 -0.102 0.000 2.339 118 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.209 118 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.209 118 G C 0.259 175.057 174.900 -0.170 0.000 1.015 118 G CA 0.093 45.151 45.100 -0.070 0.000 0.635 118 G HN 0.896 nan 8.290 nan 0.000 0.499 119 A N 0.303 122.854 122.820 -0.448 0.000 2.406 119 A HA 0.713 5.031 4.320 -0.003 0.000 0.243 119 A C 0.038 177.437 177.584 -0.308 0.000 1.082 119 A CA 0.610 52.343 52.037 -0.507 0.000 0.786 119 A CB 0.363 18.711 19.000 -1.086 0.000 1.029 119 A HN 1.090 nan 8.150 nan 0.000 0.495 120 L N 0.911 122.004 121.223 -0.217 0.000 2.491 120 L HA 0.512 4.850 4.340 -0.003 0.000 0.267 120 L C 0.953 177.729 176.870 -0.156 0.000 0.971 120 L CA 0.254 54.977 54.840 -0.196 0.000 0.857 120 L CB 1.755 43.715 42.059 -0.166 0.000 1.226 120 L HN 1.321 nan 8.230 nan 0.000 0.408 121 G N 2.746 111.447 108.800 -0.165 0.000 2.155 121 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.257 121 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.257 121 G C -0.112 174.904 174.900 0.193 0.000 0.983 121 G CA 0.465 45.560 45.100 -0.007 0.000 0.676 121 G HN 0.763 nan 8.290 nan 0.000 0.528 122 V N -2.309 117.634 119.914 0.049 0.000 2.925 122 V HA 0.835 4.953 4.120 -0.003 0.000 0.311 122 V C 0.024 176.152 176.094 0.057 0.000 1.104 122 V CA -0.535 61.818 62.300 0.089 0.000 0.954 122 V CB 2.069 33.940 31.823 0.081 0.000 1.022 122 V HN 0.363 nan 8.190 nan 0.000 0.427 123 D N 2.923 123.415 120.400 0.153 0.000 2.478 123 D HA 0.257 4.896 4.640 -0.003 0.000 0.274 123 D C 1.439 177.822 176.300 0.138 0.000 1.234 123 D CA -0.122 53.936 54.000 0.097 0.000 1.069 123 D CB 0.463 41.348 40.800 0.143 0.000 1.113 123 D HN 0.804 nan 8.370 nan 0.000 0.571 124 I N -3.099 117.469 120.570 -0.003 0.000 2.850 124 I HA -0.151 4.017 4.170 -0.003 0.000 0.266 124 I C 0.745 176.742 176.117 -0.200 0.000 1.257 124 I CA 0.986 62.266 61.300 -0.033 0.000 1.465 124 I CB -0.559 37.325 38.000 -0.194 0.000 1.091 124 I HN 0.239 nan 8.210 nan 0.000 0.467 125 H N 1.800 120.930 119.070 0.101 0.000 2.529 125 H HA 0.238 4.792 4.556 -0.003 0.000 0.277 125 H C 0.327 175.688 175.328 0.054 0.000 1.004 125 H CA 0.305 56.380 56.048 0.046 0.000 1.167 125 H CB -0.103 29.680 29.762 0.035 0.000 1.445 125 H HN 0.541 nan 8.280 nan 0.000 0.554 126 E N 0.242 120.543 120.200 0.167 0.000 3.496 126 E HA -0.159 4.189 4.350 -0.003 0.000 0.300 126 E C -0.277 176.377 176.600 0.089 0.000 0.877 126 E CA 0.437 56.926 56.400 0.149 0.000 1.050 126 E CB -0.635 29.131 29.700 0.111 0.000 1.532 126 E HN 0.322 nan 8.360 nan 0.000 0.447 127 K N 1.914 122.362 120.400 0.080 0.000 2.237 127 K HA 0.219 4.537 4.320 -0.003 0.000 0.270 127 K C 0.105 176.645 176.600 -0.100 0.000 1.015 127 K CA -0.206 56.062 56.287 -0.030 0.000 0.949 127 K CB 0.587 33.048 32.500 -0.065 0.000 0.976 127 K HN -0.024 nan 8.250 nan 0.000 0.472 128 D N 1.179 121.466 120.400 -0.188 0.000 2.358 128 D HA 0.209 4.847 4.640 -0.003 0.000 0.244 128 D C -0.046 176.019 176.300 -0.393 0.000 1.163 128 D CA 0.312 54.175 54.000 -0.227 0.000 0.945 128 D CB 0.537 41.109 40.800 -0.381 0.000 1.152 128 D HN 0.276 nan 8.370 nan 0.000 0.451 129 H N -0.066 118.952 119.070 -0.088 0.000 2.856 129 H HA 0.263 4.817 4.556 -0.002 0.000 0.355 129 H C -2.386 172.941 175.328 -0.001 0.000 1.079 129 H CA -1.349 54.660 56.048 -0.064 0.000 1.240 129 H CB 2.204 31.916 29.762 -0.084 0.000 1.701 129 H HN 0.189 nan 8.280 nan 0.000 0.527 130 P HA -0.037 nan 4.420 nan 0.000 0.268 130 P C 0.289 177.677 177.300 0.146 0.000 1.205 130 P CA -0.028 63.145 63.100 0.122 0.000 0.771 130 P CB 0.827 32.580 31.700 0.087 0.000 0.858 131 T N -0.223 114.427 114.554 0.160 0.000 2.902 131 T HA 0.193 4.541 4.350 -0.003 0.000 0.280 131 T C 1.250 176.015 174.700 0.108 0.000 0.992 131 T CA -0.697 61.462 62.100 0.099 0.000 1.015 131 T CB 0.592 69.467 68.868 0.011 0.000 1.044 131 T HN 0.174 nan 8.240 nan 0.000 0.520 132 I N 1.060 121.695 120.570 0.108 0.000 2.454 132 I HA 0.001 4.170 4.170 -0.003 0.000 0.254 132 I C 1.951 177.829 176.117 -0.398 0.000 1.156 132 I CA 1.107 62.321 61.300 -0.144 0.000 1.433 132 I CB -0.562 37.283 38.000 -0.258 0.000 1.082 132 I HN 0.784 nan 8.210 nan 0.000 0.432 133 L N -0.322 120.710 121.223 -0.319 0.000 2.095 133 L HA -0.107 4.232 4.340 -0.003 0.000 0.204 133 L C 2.326 179.150 176.870 -0.076 0.000 1.080 133 L CA 1.252 55.947 54.840 -0.242 0.000 0.759 133 L CB -0.422 41.619 42.059 -0.030 0.000 0.914 133 L HN 0.197 nan 8.230 nan 0.000 0.439 134 E N -0.322 119.867 120.200 -0.018 0.000 2.077 134 E HA -0.246 4.103 4.350 -0.003 0.000 0.193 134 E C 2.194 178.798 176.600 0.007 0.000 0.989 134 E CA 1.723 58.139 56.400 0.027 0.000 0.800 134 E CB -0.126 29.620 29.700 0.076 0.000 0.746 134 E HN 0.554 nan 8.360 nan 0.000 0.452 135 M N 0.294 119.885 119.600 -0.015 0.000 2.099 135 M HA -0.116 4.362 4.480 -0.003 0.000 0.262 135 M C 2.578 178.848 176.300 -0.050 0.000 1.067 135 M CA 1.296 56.581 55.300 -0.025 0.000 1.124 135 M CB -0.312 32.267 32.600 -0.035 0.000 1.353 135 M HN 0.120 nan 8.290 nan 0.000 0.410 136 A N 0.895 123.655 122.820 -0.101 0.000 1.851 136 A HA -0.249 4.069 4.320 -0.003 0.000 0.216 136 A C 2.169 179.753 177.584 0.001 0.000 1.195 136 A CA 2.297 54.293 52.037 -0.068 0.000 0.622 136 A CB -0.868 18.067 19.000 -0.109 0.000 0.831 136 A HN 0.473 nan 8.150 nan 0.000 0.444 137 K N -0.362 120.047 120.400 0.014 0.000 2.103 137 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 137 K C 2.007 178.624 176.600 0.028 0.000 1.048 137 K CA 1.340 57.650 56.287 0.039 0.000 0.930 137 K CB -0.339 32.189 32.500 0.046 0.000 0.716 137 K HN 0.388 nan 8.250 nan 0.000 0.444 138 A N 0.534 123.364 122.820 0.017 0.000 2.067 138 A HA -0.016 4.302 4.320 -0.003 0.000 0.219 138 A C 2.060 179.653 177.584 0.014 0.000 1.158 138 A CA 1.559 53.606 52.037 0.017 0.000 0.661 138 A CB -0.418 18.590 19.000 0.014 0.000 0.801 138 A HN 0.459 nan 8.150 nan 0.000 0.452 139 A N -2.174 120.653 122.820 0.011 0.000 2.275 139 A HA 0.437 4.755 4.320 -0.003 0.000 0.212 139 A C 1.717 179.315 177.584 0.022 0.000 1.201 139 A CA 1.149 53.193 52.037 0.012 0.000 0.843 139 A CB -0.586 18.415 19.000 0.002 0.000 0.873 139 A HN 1.758 nan 8.150 nan 0.000 0.492 140 G N -1.817 107.000 108.800 0.029 0.000 2.176 140 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.232 140 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.232 140 G C -0.076 174.856 174.900 0.054 0.000 0.986 140 G CA 0.076 45.198 45.100 0.037 0.000 0.643 140 G HN 0.341 nan 8.290 nan 0.000 0.522 141 L N 1.785 123.045 121.223 0.063 0.000 2.416 141 L HA 0.685 5.023 4.340 -0.003 0.000 0.272 141 L C 1.203 178.148 176.870 0.126 0.000 1.161 141 L CA 0.544 55.444 54.840 0.099 0.000 0.845 141 L CB 0.873 42.990 42.059 0.097 0.000 1.119 141 L HN 0.592 nan 8.230 nan 0.000 0.464 142 A N 2.533 125.450 122.820 0.161 0.000 2.407 142 A HA 0.590 4.908 4.320 -0.003 0.000 0.248 142 A C 0.159 177.877 177.584 0.224 0.000 1.082 142 A CA 0.081 52.209 52.037 0.152 0.000 0.785 142 A CB -0.037 19.036 19.000 0.122 0.000 1.020 142 A HN 0.776 nan 8.150 nan 0.000 0.489 143 T N -0.834 113.832 114.554 0.186 0.000 2.906 143 T HA 0.788 5.137 4.350 -0.003 0.000 0.295 143 T C -0.201 174.608 174.700 0.183 0.000 1.061 143 T CA -0.091 62.165 62.100 0.260 0.000 1.000 143 T CB 1.937 70.962 68.868 0.261 0.000 1.103 143 T HN 1.557 nan 8.240 nan 0.000 0.486 144 G N 0.648 109.568 108.800 0.199 0.000 2.659 144 G HA2 0.583 4.541 3.960 -0.003 0.000 0.296 144 G HA3 0.583 4.541 3.960 -0.003 0.000 0.296 144 G C -1.776 173.192 174.900 0.114 0.000 1.369 144 G CA -0.808 44.352 45.100 0.100 0.000 0.937 144 G HN 0.787 nan 8.290 nan 0.000 0.485 145 N N 0.170 118.923 118.700 0.089 0.000 2.480 145 N HA 0.596 5.335 4.740 -0.003 0.000 0.289 145 N C -1.295 174.248 175.510 0.055 0.000 1.073 145 N CA -0.292 52.814 53.050 0.093 0.000 0.885 145 N CB 2.143 40.700 38.487 0.118 0.000 1.421 145 N HN 0.311 nan 8.380 nan 0.000 0.503 146 V N 1.323 121.257 119.914 0.034 0.000 2.709 146 V HA 0.798 4.916 4.120 -0.003 0.000 0.308 146 V C -0.350 175.754 176.094 0.017 0.000 1.062 146 V CA -0.632 61.679 62.300 0.019 0.000 0.901 146 V CB 1.625 33.438 31.823 -0.017 0.000 1.003 146 V HN 0.714 nan 8.190 nan 0.000 0.425 147 S N 1.672 117.385 115.700 0.023 0.000 2.615 147 S HA 0.553 5.021 4.470 -0.003 0.000 0.269 147 S C 0.357 174.966 174.600 0.015 0.000 1.161 147 S CA 0.309 58.520 58.200 0.018 0.000 0.817 147 S CB 2.233 65.455 63.200 0.037 0.000 1.131 147 S HN 1.046 nan 8.310 nan 0.000 0.467 148 T N -0.230 114.326 114.554 0.002 0.000 3.044 148 T HA 0.634 4.982 4.350 -0.003 0.000 0.260 148 T C 0.663 175.376 174.700 0.021 0.000 1.019 148 T CA 0.396 62.494 62.100 -0.002 0.000 0.921 148 T CB 0.175 69.021 68.868 -0.037 0.000 1.053 148 T HN 0.867 nan 8.240 nan 0.000 0.533 149 A N 2.137 124.976 122.820 0.033 0.000 2.239 149 A HA 0.618 4.936 4.320 -0.003 0.000 0.303 149 A C 0.278 177.897 177.584 0.058 0.000 1.114 149 A CA -0.961 51.105 52.037 0.048 0.000 0.871 149 A CB 0.472 19.504 19.000 0.053 0.000 1.201 149 A HN 0.601 nan 8.150 nan 0.000 0.506 150 E N 0.122 120.365 120.200 0.073 0.000 2.360 150 E HA 0.154 4.502 4.350 -0.003 0.000 0.269 150 E C -0.075 176.544 176.600 0.033 0.000 1.022 150 E CA -0.431 56.017 56.400 0.080 0.000 0.887 150 E CB 0.451 30.232 29.700 0.136 0.000 0.990 150 E HN 0.528 nan 8.360 nan 0.000 0.426 151 L N 1.716 122.968 121.223 0.048 0.000 2.351 151 L HA -0.246 4.092 4.340 -0.003 0.000 0.220 151 L C 1.700 178.521 176.870 -0.081 0.000 1.127 151 L CA 1.249 56.104 54.840 0.024 0.000 0.786 151 L CB -0.362 41.756 42.059 0.098 0.000 0.914 151 L HN 0.573 nan 8.230 nan 0.000 0.443 152 Q N -0.344 119.323 119.800 -0.221 0.000 2.403 152 Q HA 0.148 4.486 4.340 -0.003 0.000 0.203 152 Q C 1.076 176.755 176.000 -0.535 0.000 0.932 152 Q CA 0.170 55.657 55.803 -0.526 0.000 0.945 152 Q CB 0.044 28.143 28.738 -1.064 0.000 1.045 152 Q HN 0.354 nan 8.270 nan 0.000 0.511 153 G N -0.097 108.554 108.800 -0.247 0.000 2.614 153 G HA2 0.253 4.211 3.960 -0.003 0.000 0.239 153 G HA3 0.253 4.211 3.960 -0.003 0.000 0.239 153 G C 0.900 175.754 174.900 -0.076 0.000 1.240 153 G CA 0.053 45.095 45.100 -0.098 0.000 0.842 153 G HN 0.270 nan 8.290 nan 0.000 0.584 154 A N 1.233 124.041 122.820 -0.019 0.000 1.869 154 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 154 A C 2.556 180.119 177.584 -0.036 0.000 1.203 154 A CA 2.802 54.819 52.037 -0.033 0.000 0.638 154 A CB -1.244 17.760 19.000 0.006 0.000 0.831 154 A HN 0.650 nan 8.150 nan 0.000 0.450 155 T N 0.256 114.834 114.554 0.040 0.000 2.652 155 T HA -0.089 4.259 4.350 -0.003 0.000 0.267 155 T C -0.095 174.663 174.700 0.097 0.000 1.039 155 T CA 1.832 64.000 62.100 0.113 0.000 1.153 155 T CB -1.073 67.926 68.868 0.219 0.000 0.863 155 T HN 0.581 nan 8.240 nan 0.000 0.428 156 P HA 0.174 nan 4.420 nan 0.000 0.221 156 P C 1.390 178.691 177.300 0.000 0.000 1.155 156 P CA 0.980 64.112 63.100 0.054 0.000 0.812 156 P CB -0.075 31.649 31.700 0.041 0.000 0.801 157 A N 1.239 124.024 122.820 -0.059 0.000 1.898 157 A HA -0.014 4.304 4.320 -0.003 0.000 0.216 157 A C 2.505 180.008 177.584 -0.136 0.000 1.181 157 A CA 1.945 53.914 52.037 -0.112 0.000 0.620 157 A CB -1.621 17.281 19.000 -0.163 0.000 0.819 157 A HN 0.203 nan 8.150 nan 0.000 0.442 158 A N -1.081 121.652 122.820 -0.145 0.000 2.084 158 A HA -0.057 4.261 4.320 -0.003 0.000 0.221 158 A C 1.914 179.380 177.584 -0.196 0.000 1.161 158 A CA 1.685 53.594 52.037 -0.213 0.000 0.653 158 A CB -0.413 18.421 19.000 -0.277 0.000 0.802 158 A HN 0.415 nan 8.150 nan 0.000 0.457 159 L N -0.980 120.189 121.223 -0.090 0.000 2.341 159 L HA -0.002 4.336 4.340 -0.003 0.000 0.214 159 L C 2.143 178.974 176.870 -0.064 0.000 1.115 159 L CA 1.704 56.528 54.840 -0.026 0.000 0.820 159 L CB 0.383 42.507 42.059 0.110 0.000 0.944 159 L HN 0.414 nan 8.230 nan 0.000 0.452 160 V N -5.444 114.409 119.914 -0.102 0.000 3.539 160 V HA 0.615 4.733 4.120 -0.003 0.000 0.262 160 V C 0.724 176.723 176.094 -0.158 0.000 1.381 160 V CA 0.172 62.422 62.300 -0.084 0.000 1.060 160 V CB -0.168 31.645 31.823 -0.017 0.000 0.842 160 V HN 0.068 nan 8.190 nan 0.000 0.445 161 A N 0.251 122.917 122.820 -0.257 0.000 2.354 161 A HA 0.840 5.158 4.320 -0.003 0.000 0.321 161 A C -0.809 176.499 177.584 -0.460 0.000 1.125 161 A CA -0.530 51.362 52.037 -0.242 0.000 0.799 161 A CB 0.853 19.765 19.000 -0.145 0.000 1.293 161 A HN 0.549 nan 8.150 nan 0.000 0.452 162 H N 1.050 120.094 119.070 -0.044 0.000 2.991 162 H HA 0.480 5.034 4.556 -0.003 0.000 0.304 162 H C -0.926 174.382 175.328 -0.035 0.000 1.040 162 H CA -0.266 55.755 56.048 -0.045 0.000 1.410 162 H CB 1.074 30.816 29.762 -0.034 0.000 1.529 162 H HN 0.669 nan 8.280 nan 0.000 0.509 163 V N 0.001 119.933 119.914 0.029 0.000 3.130 163 V HA 0.424 4.542 4.120 -0.003 0.000 0.310 163 V C 1.103 177.210 176.094 0.021 0.000 1.158 163 V CA -0.851 61.465 62.300 0.026 0.000 1.029 163 V CB 1.886 33.712 31.823 0.003 0.000 1.057 163 V HN 0.650 nan 8.190 nan 0.000 0.436 164 T N -1.907 112.680 114.554 0.055 0.000 3.129 164 T HA 0.288 4.637 4.350 -0.003 0.000 0.251 164 T C 0.619 175.378 174.700 0.097 0.000 1.117 164 T CA 0.663 62.828 62.100 0.109 0.000 1.034 164 T CB -0.261 68.694 68.868 0.146 0.000 0.968 164 T HN 1.375 nan 8.240 nan 0.000 0.526 165 S N 0.664 116.390 115.700 0.043 0.000 2.592 165 S HA 0.321 4.789 4.470 -0.003 0.000 0.275 165 S C 0.933 175.550 174.600 0.029 0.000 1.169 165 S CA -0.983 57.242 58.200 0.042 0.000 0.958 165 S CB 1.312 64.548 63.200 0.060 0.000 1.095 165 S HN 0.432 nan 8.310 nan 0.000 0.471 166 R N 3.266 123.779 120.500 0.022 0.000 2.159 166 R HA -0.067 4.271 4.340 -0.003 0.000 0.237 166 R C 1.215 177.617 176.300 0.170 0.000 1.131 166 R CA 1.436 57.565 56.100 0.049 0.000 0.982 166 R CB -0.535 29.791 30.300 0.042 0.000 0.868 166 R HN 0.486 nan 8.270 nan 0.000 0.453 167 K N 0.748 121.232 120.400 0.140 0.000 2.280 167 K HA -0.010 4.309 4.320 -0.003 0.000 0.202 167 K C 0.605 177.326 176.600 0.202 0.000 1.047 167 K CA 0.953 57.326 56.287 0.144 0.000 0.942 167 K CB 0.017 32.535 32.500 0.030 0.000 0.739 167 K HN 0.179 nan 8.250 nan 0.000 0.457 168 c N 2.300 120.994 118.600 0.156 0.000 3.585 168 c HA 0.078 4.646 4.570 -0.003 0.000 0.575 168 c C 1.158 175.344 174.090 0.159 0.000 1.068 168 c CA -0.860 55.541 56.329 0.119 0.000 1.113 168 c CB -2.329 40.214 42.510 0.055 0.000 1.381 168 c HN 0.325 nan 8.230 nan 0.000 0.635 169 Y N 1.768 122.037 120.300 -0.050 0.000 2.089 169 Y HA 0.100 4.648 4.550 -0.003 0.000 0.282 169 Y C 1.915 177.754 175.900 -0.103 0.000 1.139 169 Y CA 1.840 59.897 58.100 -0.070 0.000 1.123 169 Y CB -0.715 37.711 38.460 -0.058 0.000 0.980 169 Y HN 0.526 nan 8.280 nan 0.000 0.493 170 G N -3.059 105.796 108.800 0.092 0.000 3.015 170 G HA2 0.386 4.345 3.960 -0.003 0.000 0.281 170 G HA3 0.386 4.345 3.960 -0.003 0.000 0.281 170 G C -2.154 172.741 174.900 -0.009 0.000 1.386 170 G CA -1.206 43.886 45.100 -0.014 0.000 0.959 170 G HN -0.183 nan 8.290 nan 0.000 0.522 171 P HA -0.230 nan 4.420 nan 0.000 0.218 171 P C 2.198 179.496 177.300 -0.003 0.000 1.165 171 P CA 2.705 65.799 63.100 -0.011 0.000 0.922 171 P CB 0.094 31.787 31.700 -0.012 0.000 0.794 172 S N -0.196 115.501 115.700 -0.004 0.000 2.365 172 S HA -0.256 4.213 4.470 -0.003 0.000 0.221 172 S C 2.131 176.729 174.600 -0.004 0.000 1.037 172 S CA 1.744 59.941 58.200 -0.005 0.000 1.060 172 S CB -1.563 61.631 63.200 -0.009 0.000 0.974 172 S HN 0.221 nan 8.310 nan 0.000 0.427 173 A N 1.592 124.410 122.820 -0.003 0.000 1.908 173 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 173 A C 2.384 179.974 177.584 0.009 0.000 1.181 173 A CA 2.188 54.224 52.037 -0.002 0.000 0.627 173 A CB -1.587 17.413 19.000 -0.000 0.000 0.818 173 A HN 0.520 nan 8.150 nan 0.000 0.445 174 T N 0.442 115.006 114.554 0.016 0.000 2.684 174 T HA -0.155 4.193 4.350 -0.003 0.000 0.267 174 T C 2.192 176.899 174.700 0.012 0.000 1.036 174 T CA 1.795 63.905 62.100 0.017 0.000 1.148 174 T CB -0.463 68.412 68.868 0.013 0.000 0.863 174 T HN 0.516 nan 8.240 nan 0.000 0.436 175 S N 1.527 117.231 115.700 0.007 0.000 2.383 175 S HA -0.174 4.294 4.470 -0.003 0.000 0.229 175 S C 2.123 176.726 174.600 0.005 0.000 1.030 175 S CA 1.574 59.777 58.200 0.006 0.000 1.002 175 S CB -0.311 62.891 63.200 0.004 0.000 0.829 175 S HN 0.850 nan 8.310 nan 0.000 0.467 176 E N 0.579 120.780 120.200 0.003 0.000 2.364 176 E HA 0.094 4.443 4.350 -0.003 0.000 0.196 176 E C 1.408 178.010 176.600 0.004 0.000 0.990 176 E CA 0.368 56.768 56.400 0.001 0.000 0.886 176 E CB 0.028 29.726 29.700 -0.004 0.000 0.866 176 E HN 0.330 nan 8.360 nan 0.000 0.493 177 K N -0.327 120.078 120.400 0.008 0.000 2.350 177 K HA 0.254 4.572 4.320 -0.003 0.000 0.196 177 K C 0.063 176.677 176.600 0.022 0.000 1.084 177 K CA 0.329 56.625 56.287 0.014 0.000 0.967 177 K CB 1.052 33.561 32.500 0.016 0.000 0.950 177 K HN 0.002 nan 8.250 nan 0.000 0.512 178 c N 2.268 120.881 118.600 0.023 0.000 3.169 178 c HA 0.306 4.875 4.570 -0.003 0.000 0.232 178 c C -1.998 172.104 174.090 0.020 0.000 1.316 178 c CA -1.439 54.906 56.329 0.027 0.000 1.545 178 c CB 0.389 42.918 42.510 0.031 0.000 1.785 178 c HN 0.219 nan 8.230 nan 0.000 0.454 179 P HA -0.101 nan 4.420 nan 0.000 0.215 179 P C 1.753 179.061 177.300 0.013 0.000 1.157 179 P CA 1.728 64.835 63.100 0.012 0.000 0.868 179 P CB 0.145 31.851 31.700 0.009 0.000 0.788 180 G N -1.336 107.473 108.800 0.015 0.000 2.535 180 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 180 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 180 G C 1.091 176.001 174.900 0.017 0.000 1.122 180 G CA 0.688 45.797 45.100 0.014 0.000 0.769 180 G HN 0.355 nan 8.290 nan 0.000 0.549 181 N N -0.286 118.426 118.700 0.020 0.000 2.250 181 N HA 0.319 5.058 4.740 -0.003 0.000 0.190 181 N C 0.878 176.399 175.510 0.018 0.000 1.116 181 N CA -0.020 53.043 53.050 0.022 0.000 0.881 181 N CB 0.581 39.085 38.487 0.027 0.000 1.006 181 N HN 0.236 nan 8.380 nan 0.000 0.491 182 A N 0.898 123.727 122.820 0.016 0.000 2.524 182 A HA 0.026 4.344 4.320 -0.003 0.000 0.250 182 A C 1.222 178.816 177.584 0.016 0.000 1.078 182 A CA -0.159 51.887 52.037 0.014 0.000 0.761 182 A CB 0.065 19.072 19.000 0.011 0.000 1.012 182 A HN 0.297 nan 8.150 nan 0.000 0.500 183 L N 2.369 123.603 121.223 0.019 0.000 2.187 183 L HA -0.177 4.162 4.340 -0.003 0.000 0.213 183 L C 2.088 178.971 176.870 0.021 0.000 1.100 183 L CA 2.431 57.286 54.840 0.025 0.000 0.765 183 L CB -0.422 41.658 42.059 0.035 0.000 0.904 183 L HN 0.868 nan 8.230 nan 0.000 0.437 184 E N -0.658 119.552 120.200 0.017 0.000 2.152 184 E HA -0.147 4.201 4.350 -0.003 0.000 0.192 184 E C 1.089 177.695 176.600 0.009 0.000 0.983 184 E CA 1.004 57.412 56.400 0.013 0.000 0.818 184 E CB -0.146 29.560 29.700 0.010 0.000 0.758 184 E HN 0.366 nan 8.360 nan 0.000 0.467 185 K N 0.225 120.630 120.400 0.009 0.000 2.811 185 K HA 0.227 4.546 4.320 -0.003 0.000 0.217 185 K C 0.473 177.077 176.600 0.007 0.000 1.115 185 K CA 0.304 56.596 56.287 0.007 0.000 1.179 185 K CB 0.558 33.062 32.500 0.007 0.000 0.994 185 K HN 0.251 nan 8.250 nan 0.000 0.464 186 G N 1.007 109.813 108.800 0.009 0.000 2.205 186 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.269 186 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.269 186 G C 0.564 175.471 174.900 0.011 0.000 0.977 186 G CA 0.247 45.352 45.100 0.009 0.000 0.652 186 G HN 0.570 nan 8.290 nan 0.000 0.539 187 G N -0.881 107.927 108.800 0.013 0.000 2.614 187 G HA2 0.395 4.353 3.960 -0.003 0.000 0.239 187 G HA3 0.395 4.353 3.960 -0.003 0.000 0.239 187 G C 0.812 175.724 174.900 0.021 0.000 1.240 187 G CA 0.517 45.626 45.100 0.016 0.000 0.842 187 G HN 0.414 nan 8.290 nan 0.000 0.584 188 K N -0.332 120.082 120.400 0.023 0.000 2.283 188 K HA 0.228 4.547 4.320 -0.003 0.000 0.202 188 K C 1.169 177.790 176.600 0.035 0.000 1.048 188 K CA 1.222 57.528 56.287 0.031 0.000 0.948 188 K CB -0.201 32.320 32.500 0.035 0.000 0.742 188 K HN 1.143 nan 8.250 nan 0.000 0.458 189 G N -0.970 107.846 108.800 0.026 0.000 2.357 189 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.643 189 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.643 189 G C -0.815 174.085 174.900 0.000 0.000 1.358 189 G CA -0.483 44.626 45.100 0.015 0.000 0.986 189 G HN 0.228 nan 8.290 nan 0.000 0.620 190 S N -0.706 114.982 115.700 -0.019 0.000 2.624 190 S HA 0.554 5.022 4.470 -0.003 0.000 0.263 190 S C 1.838 176.399 174.600 -0.064 0.000 1.287 190 S CA 0.020 58.201 58.200 -0.032 0.000 0.990 190 S CB 0.977 64.153 63.200 -0.040 0.000 0.950 190 S HN 0.851 nan 8.310 nan 0.000 0.561 191 I N 1.000 121.521 120.570 -0.082 0.000 2.113 191 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 191 I C 2.700 178.714 176.117 -0.171 0.000 1.064 191 I CA 1.929 63.150 61.300 -0.132 0.000 1.320 191 I CB -1.058 36.826 38.000 -0.193 0.000 1.028 191 I HN 0.759 nan 8.210 nan 0.000 0.406 192 T N -0.088 114.327 114.554 -0.231 0.000 2.708 192 T HA -0.190 4.158 4.350 -0.003 0.000 0.266 192 T C 1.731 176.261 174.700 -0.283 0.000 1.037 192 T CA 1.398 63.282 62.100 -0.361 0.000 1.146 192 T CB -0.317 68.219 68.868 -0.554 0.000 0.865 192 T HN 0.425 nan 8.240 nan 0.000 0.435 193 E N 1.139 121.224 120.200 -0.191 0.000 2.085 193 E HA -0.168 4.180 4.350 -0.003 0.000 0.194 193 E C 2.511 179.066 176.600 -0.076 0.000 0.994 193 E CA 1.018 57.343 56.400 -0.125 0.000 0.801 193 E CB -0.143 29.520 29.700 -0.062 0.000 0.743 193 E HN 0.596 nan 8.360 nan 0.000 0.453 194 Q N 0.257 120.023 119.800 -0.056 0.000 2.230 194 Q HA -0.104 4.234 4.340 -0.003 0.000 0.202 194 Q C 2.322 178.312 176.000 -0.016 0.000 0.963 194 Q CA 0.439 56.235 55.803 -0.012 0.000 0.866 194 Q CB -0.055 28.684 28.738 0.002 0.000 0.931 194 Q HN 0.263 nan 8.270 nan 0.000 0.452 195 L N 0.837 122.024 121.223 -0.060 0.000 1.970 195 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 195 L C 1.992 178.860 176.870 -0.003 0.000 1.071 195 L CA 1.700 56.518 54.840 -0.037 0.000 0.751 195 L CB -0.732 41.282 42.059 -0.075 0.000 0.889 195 L HN 0.256 nan 8.230 nan 0.000 0.432 196 L N 0.596 121.777 121.223 -0.070 0.000 2.079 196 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 196 L C 2.417 179.353 176.870 0.110 0.000 1.081 196 L CA 1.392 56.195 54.840 -0.062 0.000 0.752 196 L CB -1.607 40.341 42.059 -0.185 0.000 0.896 196 L HN 0.370 nan 8.230 nan 0.000 0.433 197 N N -0.251 118.483 118.700 0.057 0.000 2.142 197 N HA -0.084 4.654 4.740 -0.003 0.000 0.186 197 N C 1.892 177.464 175.510 0.104 0.000 1.023 197 N CA 1.357 54.458 53.050 0.085 0.000 0.852 197 N CB -0.316 38.215 38.487 0.072 0.000 0.998 197 N HN 0.322 nan 8.380 nan 0.000 0.424 198 A N 0.924 123.803 122.820 0.099 0.000 1.978 198 A HA -0.140 4.178 4.320 -0.003 0.000 0.220 198 A C 1.030 178.682 177.584 0.114 0.000 1.170 198 A CA 1.028 53.124 52.037 0.097 0.000 0.636 198 A CB -0.582 18.467 19.000 0.082 0.000 0.810 198 A HN 0.440 nan 8.150 nan 0.000 0.448 199 R N -1.615 118.993 120.500 0.179 0.000 3.059 199 R HA -0.154 4.185 4.340 -0.003 0.000 0.251 199 R C -0.130 176.227 176.300 0.095 0.000 0.886 199 R CA 0.247 56.435 56.100 0.148 0.000 0.634 199 R CB -1.884 28.423 30.300 0.011 0.000 1.282 199 R HN 0.872 nan 8.270 nan 0.000 0.487 200 A N 2.370 125.277 122.820 0.145 0.000 2.331 200 A HA 0.265 4.583 4.320 -0.003 0.000 0.283 200 A C 0.725 178.361 177.584 0.087 0.000 1.142 200 A CA -0.066 52.039 52.037 0.114 0.000 0.812 200 A CB 0.584 19.663 19.000 0.133 0.000 1.074 200 A HN 0.652 nan 8.150 nan 0.000 0.497 201 D N 0.580 121.013 120.400 0.054 0.000 2.116 201 D HA -0.062 4.577 4.640 -0.003 0.000 0.193 201 D C 0.240 176.555 176.300 0.025 0.000 0.998 201 D CA 1.831 55.842 54.000 0.018 0.000 0.836 201 D CB -0.187 40.619 40.800 0.010 0.000 0.951 201 D HN 0.262 nan 8.370 nan 0.000 0.449 202 V N 0.084 120.020 119.914 0.036 0.000 2.444 202 V HA 0.446 4.564 4.120 -0.003 0.000 0.294 202 V C -0.367 175.761 176.094 0.057 0.000 1.022 202 V CA -0.627 61.690 62.300 0.028 0.000 0.850 202 V CB 2.036 33.845 31.823 -0.023 0.000 0.992 202 V HN -0.053 nan 8.190 nan 0.000 0.426 203 T N 6.683 121.276 114.554 0.065 0.000 2.890 203 T HA 0.708 5.056 4.350 -0.003 0.000 0.295 203 T C -0.739 173.987 174.700 0.044 0.000 0.993 203 T CA -0.308 61.830 62.100 0.063 0.000 0.979 203 T CB 0.865 69.778 68.868 0.075 0.000 0.967 203 T HN 0.396 nan 8.240 nan 0.000 0.441 204 L N 2.520 123.783 121.223 0.068 0.000 2.436 204 L HA 0.927 5.265 4.340 -0.003 0.000 0.268 204 L C 0.429 177.386 176.870 0.144 0.000 0.974 204 L CA -0.662 54.265 54.840 0.144 0.000 0.826 204 L CB 2.232 44.404 42.059 0.187 0.000 1.291 204 L HN 0.899 nan 8.230 nan 0.000 0.406 205 G N 0.957 109.880 108.800 0.206 0.000 2.327 205 G HA2 0.443 4.402 3.960 -0.003 0.000 0.291 205 G HA3 0.443 4.402 3.960 -0.003 0.000 0.291 205 G C -0.862 174.128 174.900 0.151 0.000 1.290 205 G CA -0.072 45.125 45.100 0.163 0.000 0.857 205 G HN 0.811 nan 8.290 nan 0.000 0.520 206 G N -1.804 107.061 108.800 0.107 0.000 2.630 206 G HA2 0.614 4.572 3.960 -0.003 0.000 0.223 206 G HA3 0.614 4.572 3.960 -0.003 0.000 0.223 206 G C 1.208 176.146 174.900 0.064 0.000 1.434 206 G CA 0.710 45.860 45.100 0.082 0.000 1.057 206 G HN 2.428 nan 8.290 nan 0.000 0.570 207 G N -1.790 107.064 108.800 0.089 0.000 2.225 207 G HA2 0.140 4.099 3.960 -0.003 0.000 0.264 207 G HA3 0.140 4.099 3.960 -0.003 0.000 0.264 207 G C 1.021 176.052 174.900 0.218 0.000 1.060 207 G CA 0.945 46.135 45.100 0.148 0.000 0.833 207 G HN 1.563 nan 8.290 nan 0.000 0.498 208 A N -0.492 122.389 122.820 0.102 0.000 2.119 208 A HA 0.160 4.479 4.320 -0.003 0.000 0.217 208 A C 2.288 179.989 177.584 0.195 0.000 1.153 208 A CA 2.086 54.171 52.037 0.080 0.000 0.692 208 A CB -0.216 18.738 19.000 -0.077 0.000 0.799 208 A HN 0.433 nan 8.150 nan 0.000 0.458 209 K N 0.157 120.648 120.400 0.151 0.000 2.001 209 K HA -0.170 4.149 4.320 -0.003 0.000 0.214 209 K C 1.816 178.491 176.600 0.126 0.000 1.050 209 K CA 2.310 58.666 56.287 0.116 0.000 0.934 209 K CB -0.915 31.640 32.500 0.093 0.000 0.718 209 K HN 0.430 nan 8.250 nan 0.000 0.443 210 T N 0.851 115.490 114.554 0.141 0.000 2.929 210 T HA -0.101 4.248 4.350 -0.003 0.000 0.271 210 T C 1.553 176.234 174.700 -0.033 0.000 1.085 210 T CA 0.981 63.108 62.100 0.045 0.000 1.125 210 T CB -0.294 68.587 68.868 0.021 0.000 0.874 210 T HN 0.145 nan 8.240 nan 0.000 0.494 211 F N 1.312 121.245 119.950 -0.030 0.000 2.546 211 F HA 0.153 4.678 4.527 -0.003 0.000 0.298 211 F C 2.330 178.100 175.800 -0.049 0.000 1.120 211 F CA 0.223 58.186 58.000 -0.061 0.000 1.456 211 F CB -0.382 38.562 39.000 -0.093 0.000 1.088 211 F HN 0.159 nan 8.300 nan 0.000 0.572 212 A N -0.734 122.153 122.820 0.112 0.000 2.021 212 A HA -0.047 4.271 4.320 -0.003 0.000 0.216 212 A C 1.061 178.661 177.584 0.027 0.000 1.163 212 A CA 0.067 52.140 52.037 0.060 0.000 0.676 212 A CB -0.503 18.526 19.000 0.048 0.000 0.818 212 A HN 0.269 nan 8.150 nan 0.000 0.453 213 E N 0.063 120.267 120.200 0.006 0.000 2.459 213 E HA 0.180 4.528 4.350 -0.003 0.000 0.264 213 E C 0.068 176.662 176.600 -0.010 0.000 1.055 213 E CA 0.545 56.938 56.400 -0.011 0.000 0.957 213 E CB 0.350 30.029 29.700 -0.035 0.000 0.952 213 E HN 0.219 nan 8.360 nan 0.000 0.448 214 T N 1.827 116.381 114.554 -0.001 0.000 2.855 214 T HA 0.624 4.972 4.350 -0.003 0.000 0.281 214 T C -0.666 174.043 174.700 0.014 0.000 1.007 214 T CA -0.327 61.780 62.100 0.012 0.000 1.009 214 T CB 0.851 69.732 68.868 0.021 0.000 0.983 214 T HN 0.560 nan 8.240 nan 0.000 0.455 215 A N 2.702 125.541 122.820 0.032 0.000 2.425 215 A HA 0.459 4.777 4.320 -0.003 0.000 0.242 215 A C 1.413 179.023 177.584 0.044 0.000 1.077 215 A CA 0.267 52.332 52.037 0.045 0.000 0.781 215 A CB -0.005 19.052 19.000 0.094 0.000 1.020 215 A HN 1.047 nan 8.150 nan 0.000 0.494 216 T N -1.920 112.657 114.554 0.037 0.000 3.044 216 T HA 0.605 4.954 4.350 -0.003 0.000 0.260 216 T C 0.334 175.052 174.700 0.031 0.000 1.019 216 T CA 0.673 62.790 62.100 0.029 0.000 0.921 216 T CB -0.279 68.600 68.868 0.018 0.000 1.053 216 T HN 1.898 nan 8.240 nan 0.000 0.533 217 A N -0.187 122.660 122.820 0.045 0.000 2.809 217 A HA 0.836 5.154 4.320 -0.003 0.000 0.310 217 A C 0.330 177.951 177.584 0.062 0.000 1.138 217 A CA -0.157 51.903 52.037 0.039 0.000 0.610 217 A CB 0.279 19.296 19.000 0.029 0.000 1.432 217 A HN 1.588 nan 8.150 nan 0.000 0.597 218 G N -1.045 107.780 108.800 0.042 0.000 2.860 218 G HA2 0.010 3.968 3.960 -0.003 0.000 0.553 218 G HA3 0.010 3.968 3.960 -0.003 0.000 0.553 218 G C 0.034 174.913 174.900 -0.034 0.000 1.439 218 G CA 0.304 45.433 45.100 0.048 0.000 0.879 218 G HN 0.995 nan 8.290 nan 0.000 0.545 219 E N -0.363 119.718 120.200 -0.199 0.000 2.510 219 E HA -0.026 4.322 4.350 -0.003 0.000 0.202 219 E C 0.857 177.083 176.600 -0.624 0.000 1.072 219 E CA 1.050 57.145 56.400 -0.509 0.000 0.883 219 E CB 0.003 29.194 29.700 -0.848 0.000 0.818 219 E HN 0.576 nan 8.360 nan 0.000 0.548 220 W N 1.199 122.506 121.300 0.011 0.000 2.300 220 W HA 0.209 4.868 4.660 -0.001 0.000 0.366 220 W C 0.558 177.081 176.519 0.007 0.000 0.913 220 W CA -0.819 56.533 57.345 0.013 0.000 2.200 220 W CB -0.206 29.265 29.460 0.018 0.000 1.182 220 W HN 0.021 nan 8.180 nan 0.000 0.586 221 Q N 0.000 119.882 119.800 0.137 0.000 2.414 221 Q HA 0.245 4.584 4.340 -0.003 0.000 0.288 221 Q C 1.606 177.658 176.000 0.085 0.000 1.086 221 Q CA 2.284 58.142 55.803 0.092 0.000 0.943 221 Q CB 0.672 29.435 28.738 0.042 0.000 1.282 221 Q HN 0.445 nan 8.270 nan 0.000 0.438 222 G N 2.136 110.975 108.800 0.065 0.000 2.322 222 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.264 222 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.264 222 G C 0.020 174.958 174.900 0.064 0.000 0.992 222 G CA 0.929 46.061 45.100 0.053 0.000 0.624 222 G HN 0.550 nan 8.290 nan 0.000 0.543 223 K N 1.910 122.368 120.400 0.097 0.000 2.172 223 K HA 0.560 4.878 4.320 -0.003 0.000 0.276 223 K C 1.086 177.726 176.600 0.067 0.000 1.013 223 K CA 0.344 56.690 56.287 0.099 0.000 0.913 223 K CB 0.797 33.400 32.500 0.172 0.000 1.055 223 K HN 0.337 nan 8.250 nan 0.000 0.461 224 T N 0.959 115.539 114.554 0.044 0.000 2.900 224 T HA 0.038 4.386 4.350 -0.003 0.000 0.307 224 T C 1.228 175.931 174.700 0.005 0.000 1.065 224 T CA -0.587 61.528 62.100 0.024 0.000 1.105 224 T CB 0.425 69.309 68.868 0.028 0.000 0.979 224 T HN 0.301 nan 8.240 nan 0.000 0.544 225 L N 0.789 122.000 121.223 -0.019 0.000 2.187 225 L HA 0.030 4.368 4.340 -0.003 0.000 0.213 225 L C 2.812 179.692 176.870 0.016 0.000 1.100 225 L CA 1.535 56.337 54.840 -0.065 0.000 0.765 225 L CB -1.304 40.641 42.059 -0.189 0.000 0.904 225 L HN 0.814 nan 8.230 nan 0.000 0.437 226 R N -0.199 120.353 120.500 0.087 0.000 2.062 226 R HA -0.136 4.202 4.340 -0.003 0.000 0.229 226 R C 2.119 178.417 176.300 -0.003 0.000 1.128 226 R CA 1.282 57.428 56.100 0.076 0.000 0.960 226 R CB -0.049 30.282 30.300 0.052 0.000 0.855 226 R HN 0.383 nan 8.270 nan 0.000 0.432 227 E N 0.346 120.546 120.200 0.000 0.000 2.085 227 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 227 E C 2.073 178.651 176.600 -0.037 0.000 0.994 227 E CA 1.532 57.933 56.400 0.002 0.000 0.801 227 E CB -0.046 29.673 29.700 0.032 0.000 0.743 227 E HN 0.426 nan 8.360 nan 0.000 0.453 228 Q N 0.386 120.120 119.800 -0.110 0.000 2.096 228 Q HA -0.220 4.118 4.340 -0.003 0.000 0.204 228 Q C 2.164 177.973 176.000 -0.317 0.000 0.982 228 Q CA 1.472 57.062 55.803 -0.355 0.000 0.850 228 Q CB -0.137 28.331 28.738 -0.449 0.000 0.901 228 Q HN 0.249 nan 8.270 nan 0.000 0.422 229 A N 1.197 123.910 122.820 -0.178 0.000 1.873 229 A HA -0.273 4.046 4.320 -0.003 0.000 0.218 229 A C 1.838 179.465 177.584 0.071 0.000 1.193 229 A CA 1.942 53.915 52.037 -0.106 0.000 0.629 229 A CB -0.723 18.162 19.000 -0.191 0.000 0.826 229 A HN 0.589 nan 8.150 nan 0.000 0.447 230 E N -0.392 119.817 120.200 0.015 0.000 2.031 230 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 230 E C 2.293 178.921 176.600 0.047 0.000 0.994 230 E CA 0.979 57.403 56.400 0.040 0.000 0.800 230 E CB -0.359 29.350 29.700 0.015 0.000 0.752 230 E HN 0.605 nan 8.360 nan 0.000 0.447 231 A N 1.388 124.228 122.820 0.034 0.000 2.076 231 A HA -0.177 4.142 4.320 -0.003 0.000 0.220 231 A C 1.954 179.605 177.584 0.112 0.000 1.160 231 A CA 1.170 53.263 52.037 0.094 0.000 0.653 231 A CB -0.358 18.743 19.000 0.169 0.000 0.801 231 A HN 0.091 nan 8.150 nan 0.000 0.455 232 R N -2.036 118.481 120.500 0.029 0.000 2.300 232 R HA 0.229 4.567 4.340 -0.003 0.000 0.199 232 R C 1.312 177.621 176.300 0.015 0.000 0.920 232 R CA 0.606 56.730 56.100 0.040 0.000 1.046 232 R CB 0.143 30.392 30.300 -0.084 0.000 0.984 232 R HN 0.638 nan 8.270 nan 0.000 0.493 233 G N -0.510 108.300 108.800 0.016 0.000 2.255 233 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.196 233 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.196 233 G C -0.240 174.606 174.900 -0.090 0.000 0.998 233 G CA -0.706 44.361 45.100 -0.054 0.000 0.656 233 G HN 0.172 nan 8.290 nan 0.000 0.490 234 Y N 2.123 122.395 120.300 -0.047 0.000 2.597 234 Y HA 0.377 4.925 4.550 -0.003 0.000 0.336 234 Y C 1.284 177.149 175.900 -0.058 0.000 1.216 234 Y CA 0.952 59.019 58.100 -0.055 0.000 1.463 234 Y CB 0.617 39.036 38.460 -0.069 0.000 1.303 234 Y HN 0.413 nan 8.280 nan 0.000 0.576 235 Q N 2.690 122.545 119.800 0.092 0.000 2.400 235 Q HA 0.492 4.830 4.340 -0.003 0.000 0.255 235 Q C -1.590 174.410 176.000 -0.001 0.000 1.008 235 Q CA -0.970 54.849 55.803 0.025 0.000 0.841 235 Q CB 0.986 29.723 28.738 -0.003 0.000 1.220 235 Q HN 0.429 nan 8.270 nan 0.000 0.474 236 L N 2.789 123.988 121.223 -0.039 0.000 2.436 236 L HA 0.433 4.772 4.340 -0.003 0.000 0.265 236 L C -0.274 176.516 176.870 -0.133 0.000 1.168 236 L CA -0.200 54.569 54.840 -0.118 0.000 0.815 236 L CB 1.564 43.537 42.059 -0.144 0.000 1.109 236 L HN 0.584 nan 8.230 nan 0.000 0.462 237 V N 0.681 120.463 119.914 -0.220 0.000 2.851 237 V HA 0.396 4.515 4.120 -0.003 0.000 0.307 237 V C -0.051 175.791 176.094 -0.420 0.000 1.129 237 V CA -0.238 61.928 62.300 -0.223 0.000 0.932 237 V CB 2.126 33.858 31.823 -0.152 0.000 1.024 237 V HN 0.839 nan 8.190 nan 0.000 0.426 238 S N 0.512 116.039 115.700 -0.288 0.000 2.701 238 S HA 0.403 4.871 4.470 -0.003 0.000 0.242 238 S C -0.235 174.350 174.600 -0.024 0.000 1.025 238 S CA -0.005 58.004 58.200 -0.319 0.000 1.016 238 S CB -0.005 63.083 63.200 -0.186 0.000 0.977 238 S HN 0.949 nan 8.310 nan 0.000 0.546 239 D N -0.846 119.660 120.400 0.177 0.000 2.639 239 D HA 0.701 5.339 4.640 -0.003 0.000 0.271 239 D C 0.885 177.376 176.300 0.319 0.000 1.254 239 D CA -0.427 53.771 54.000 0.331 0.000 0.810 239 D CB 0.713 41.594 40.800 0.135 0.000 1.351 239 D HN -0.041 nan 8.370 nan 0.000 0.427 240 A N 0.586 123.488 122.820 0.136 0.000 1.873 240 A HA 0.035 4.353 4.320 -0.003 0.000 0.218 240 A C 2.229 179.841 177.584 0.048 0.000 1.193 240 A CA 3.035 55.091 52.037 0.032 0.000 0.629 240 A CB -1.526 17.452 19.000 -0.037 0.000 0.826 240 A HN 0.831 nan 8.150 nan 0.000 0.447 241 A N 0.360 123.205 122.820 0.041 0.000 1.849 241 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 241 A C 2.548 180.151 177.584 0.033 0.000 1.202 241 A CA 3.232 55.285 52.037 0.027 0.000 0.629 241 A CB -1.386 17.626 19.000 0.021 0.000 0.834 241 A HN 1.147 nan 8.150 nan 0.000 0.447 242 S N -0.275 115.451 115.700 0.043 0.000 2.400 242 S HA -0.178 4.290 4.470 -0.003 0.000 0.232 242 S C 1.800 176.427 174.600 0.046 0.000 1.025 242 S CA 1.536 59.755 58.200 0.032 0.000 0.993 242 S CB -0.697 62.513 63.200 0.015 0.000 0.808 242 S HN 0.528 nan 8.310 nan 0.000 0.478 243 L N 2.595 123.876 121.223 0.098 0.000 2.083 243 L HA 0.018 4.357 4.340 -0.003 0.000 0.209 243 L C 2.000 178.897 176.870 0.045 0.000 1.083 243 L CA 1.705 56.613 54.840 0.113 0.000 0.752 243 L CB -1.015 41.167 42.059 0.205 0.000 0.899 243 L HN 0.263 nan 8.230 nan 0.000 0.433 244 N N -0.691 118.025 118.700 0.026 0.000 2.244 244 N HA -0.134 4.604 4.740 -0.003 0.000 0.183 244 N C 1.820 177.330 175.510 -0.000 0.000 1.016 244 N CA 1.404 54.455 53.050 0.002 0.000 0.866 244 N CB 0.012 38.497 38.487 -0.004 0.000 0.980 244 N HN 0.592 nan 8.380 nan 0.000 0.430 245 S N 0.142 115.845 115.700 0.005 0.000 2.453 245 S HA 0.010 4.478 4.470 -0.003 0.000 0.231 245 S C 1.014 175.612 174.600 -0.004 0.000 1.005 245 S CA -0.036 58.164 58.200 -0.000 0.000 0.949 245 S CB -0.395 62.806 63.200 0.001 0.000 0.774 245 S HN -0.086 nan 8.310 nan 0.000 0.510 246 V N 3.893 123.806 119.914 -0.002 0.000 2.458 246 V HA 0.076 4.194 4.120 -0.003 0.000 0.287 246 V C 1.640 177.725 176.094 -0.016 0.000 1.009 246 V CA 0.888 63.184 62.300 -0.008 0.000 1.091 246 V CB 0.088 31.908 31.823 -0.005 0.000 0.960 246 V HN 0.726 nan 8.190 nan 0.000 0.476 247 T N 1.681 116.225 114.554 -0.017 0.000 3.015 247 T HA 0.231 4.579 4.350 -0.003 0.000 0.250 247 T C 0.349 175.034 174.700 -0.025 0.000 1.057 247 T CA -0.120 61.968 62.100 -0.020 0.000 1.066 247 T CB 0.380 69.239 68.868 -0.015 0.000 0.959 247 T HN 0.596 nan 8.240 nan 0.000 0.488 248 E N 0.604 120.790 120.200 -0.024 0.000 2.312 248 E HA 0.781 5.130 4.350 -0.003 0.000 0.267 248 E C -1.276 175.306 176.600 -0.031 0.000 0.894 248 E CA -0.783 55.601 56.400 -0.027 0.000 0.773 248 E CB 2.225 31.912 29.700 -0.022 0.000 1.241 248 E HN 0.346 nan 8.360 nan 0.000 0.432 249 A N 3.096 125.895 122.820 -0.036 0.000 2.509 249 A HA 0.561 4.879 4.320 -0.003 0.000 0.282 249 A C -1.147 176.415 177.584 -0.038 0.000 1.054 249 A CA -0.776 51.239 52.037 -0.037 0.000 0.820 249 A CB 0.183 19.160 19.000 -0.039 0.000 1.333 249 A HN 0.729 nan 8.150 nan 0.000 0.409 250 N N 0.960 119.635 118.700 -0.043 0.000 3.364 250 N HA 0.201 4.939 4.740 -0.003 0.000 0.294 250 N C -0.270 175.205 175.510 -0.058 0.000 1.562 250 N CA -0.790 52.238 53.050 -0.037 0.000 0.862 250 N CB 0.343 38.815 38.487 -0.025 0.000 1.691 250 N HN 0.208 nan 8.380 nan 0.000 0.572 251 Q N -0.260 119.513 119.800 -0.045 0.000 2.234 251 Q HA -0.069 4.269 4.340 -0.003 0.000 0.206 251 Q C 0.756 176.703 176.000 -0.089 0.000 0.980 251 Q CA 1.694 57.460 55.803 -0.061 0.000 0.869 251 Q CB -0.112 28.609 28.738 -0.029 0.000 0.912 251 Q HN 0.493 nan 8.270 nan 0.000 0.436 252 Q N -0.545 119.212 119.800 -0.072 0.000 2.247 252 Q HA 0.169 4.507 4.340 -0.003 0.000 0.211 252 Q C -0.006 175.941 176.000 -0.089 0.000 0.861 252 Q CA 0.197 55.956 55.803 -0.074 0.000 0.949 252 Q CB 0.904 29.617 28.738 -0.040 0.000 1.115 252 Q HN 0.127 nan 8.270 nan 0.000 0.507 253 K N 1.161 121.500 120.400 -0.102 0.000 3.394 253 K HA 0.207 4.525 4.320 -0.003 0.000 0.166 253 K C -2.733 173.802 176.600 -0.109 0.000 1.063 253 K CA -1.250 54.981 56.287 -0.093 0.000 0.764 253 K CB 1.604 34.072 32.500 -0.053 0.000 0.870 253 K HN -0.029 nan 8.250 nan 0.000 0.556 254 P HA -0.007 nan 4.420 nan 0.000 0.269 254 P C -0.598 176.686 177.300 -0.026 0.000 1.209 254 P CA -0.531 62.470 63.100 -0.166 0.000 0.776 254 P CB 0.981 32.420 31.700 -0.434 0.000 0.876 255 L N 3.649 124.897 121.223 0.041 0.000 2.322 255 L HA 0.550 4.888 4.340 -0.003 0.000 0.279 255 L C -0.805 176.128 176.870 0.106 0.000 1.036 255 L CA -0.657 54.218 54.840 0.058 0.000 0.807 255 L CB 1.008 43.077 42.059 0.017 0.000 1.226 255 L HN 0.205 nan 8.230 nan 0.000 0.433 256 L N 4.611 125.853 121.223 0.032 0.000 2.518 256 L HA 0.695 5.034 4.340 -0.003 0.000 0.262 256 L C -0.480 176.254 176.870 -0.227 0.000 0.982 256 L CA -0.058 54.733 54.840 -0.082 0.000 0.873 256 L CB 1.315 43.282 42.059 -0.153 0.000 1.198 256 L HN 0.634 nan 8.230 nan 0.000 0.427 257 G N 5.693 114.346 108.800 -0.245 0.000 2.347 257 G HA2 0.576 4.534 3.960 -0.003 0.000 0.314 257 G HA3 0.576 4.534 3.960 -0.003 0.000 0.314 257 G C -1.038 173.424 174.900 -0.729 0.000 1.126 257 G CA -0.408 44.360 45.100 -0.553 0.000 0.929 257 G HN 0.512 nan 8.290 nan 0.000 0.441 258 L N 2.903 123.612 121.223 -0.858 0.000 2.295 258 L HA 0.371 4.710 4.340 -0.003 0.000 0.281 258 L C -0.257 176.239 176.870 -0.624 0.000 1.018 258 L CA -0.672 53.812 54.840 -0.593 0.000 0.841 258 L CB 1.169 42.910 42.059 -0.531 0.000 1.218 258 L HN 0.557 nan 8.230 nan 0.000 0.424 259 F N 1.856 121.754 119.950 -0.086 0.000 2.641 259 F HA 0.559 5.085 4.527 -0.003 0.000 0.302 259 F C 0.929 176.705 175.800 -0.040 0.000 1.098 259 F CA -0.315 57.650 58.000 -0.059 0.000 1.318 259 F CB 0.511 39.481 39.000 -0.050 0.000 1.035 259 F HN 0.485 nan 8.300 nan 0.000 0.551 260 A N -0.521 122.342 122.820 0.072 0.000 2.590 260 A HA 0.335 4.653 4.320 -0.003 0.000 0.294 260 A C -0.065 177.540 177.584 0.035 0.000 1.046 260 A CA -0.707 51.365 52.037 0.058 0.000 0.684 260 A CB 0.451 19.498 19.000 0.078 0.000 1.279 260 A HN -0.023 nan 8.150 nan 0.000 0.415 261 D N 0.474 120.896 120.400 0.038 0.000 2.123 261 D HA 0.070 4.708 4.640 -0.003 0.000 0.200 261 D C 1.374 177.717 176.300 0.071 0.000 0.976 261 D CA 2.224 56.252 54.000 0.047 0.000 0.831 261 D CB 0.253 41.076 40.800 0.038 0.000 0.974 261 D HN 0.699 nan 8.370 nan 0.000 0.469 262 G N 0.126 108.965 108.800 0.066 0.000 3.414 262 G HA2 0.149 4.107 3.960 -0.003 0.000 0.189 262 G HA3 0.149 4.107 3.960 -0.003 0.000 0.189 262 G C 0.202 175.148 174.900 0.077 0.000 1.329 262 G CA -0.309 44.839 45.100 0.080 0.000 0.851 262 G HN -0.007 nan 8.290 nan 0.000 0.671 263 N N 0.231 118.970 118.700 0.066 0.000 2.445 263 N HA 0.364 5.103 4.740 -0.003 0.000 0.264 263 N C 0.238 175.776 175.510 0.047 0.000 1.227 263 N CA -0.136 52.949 53.050 0.057 0.000 0.963 263 N CB 0.954 39.470 38.487 0.048 0.000 1.188 263 N HN 0.284 nan 8.380 nan 0.000 0.491 264 M N 0.766 120.389 119.600 0.039 0.000 2.114 264 M HA 0.276 4.754 4.480 -0.003 0.000 0.293 264 M C -1.882 174.425 176.300 0.012 0.000 1.201 264 M CA -1.226 54.091 55.300 0.029 0.000 1.107 264 M CB -0.111 32.498 32.600 0.014 0.000 1.405 264 M HN 0.247 nan 8.290 nan 0.000 0.486 265 P HA 0.141 nan 4.420 nan 0.000 0.271 265 P C -1.183 176.110 177.300 -0.011 0.000 1.218 265 P CA -0.543 62.559 63.100 0.003 0.000 0.780 265 P CB 0.194 31.897 31.700 0.005 0.000 0.901 266 V N 0.975 120.886 119.914 -0.004 0.000 2.649 266 V HA 0.315 4.434 4.120 -0.003 0.000 0.292 266 V C 1.795 177.883 176.094 -0.010 0.000 1.055 266 V CA -0.524 61.764 62.300 -0.019 0.000 1.023 266 V CB 0.878 32.697 31.823 -0.006 0.000 0.992 266 V HN 0.519 nan 8.190 nan 0.000 0.480 267 R N 1.991 122.452 120.500 -0.064 0.000 2.088 267 R HA -0.061 4.278 4.340 -0.003 0.000 0.232 267 R C 0.070 176.452 176.300 0.136 0.000 1.136 267 R CA 1.552 57.613 56.100 -0.065 0.000 0.926 267 R CB 0.052 30.169 30.300 -0.304 0.000 0.837 267 R HN 0.718 nan 8.270 nan 0.000 0.429 268 W N 0.666 121.952 121.300 -0.024 0.000 2.570 268 W HA 0.459 5.117 4.660 -0.003 0.000 0.337 268 W C -0.464 176.038 176.519 -0.028 0.000 1.067 268 W CA -0.773 56.558 57.345 -0.023 0.000 1.229 268 W CB 0.598 30.035 29.460 -0.039 0.000 1.355 268 W HN 0.087 nan 8.180 nan 0.000 0.555 269 L N 1.799 123.147 121.223 0.209 0.000 2.322 269 L HA 1.012 5.351 4.340 -0.003 0.000 0.269 269 L C 0.566 177.475 176.870 0.064 0.000 1.012 269 L CA -0.850 54.051 54.840 0.102 0.000 0.815 269 L CB 1.885 43.984 42.059 0.065 0.000 1.295 269 L HN 0.530 nan 8.230 nan 0.000 0.438 270 G N 0.598 109.421 108.800 0.039 0.000 2.489 270 G HA2 0.483 4.441 3.960 -0.003 0.000 0.291 270 G HA3 0.483 4.441 3.960 -0.003 0.000 0.291 270 G C -3.176 171.732 174.900 0.012 0.000 1.487 270 G CA -0.575 44.536 45.100 0.018 0.000 0.795 270 G HN 0.317 nan 8.290 nan 0.000 0.513 271 P HA 0.255 nan 4.420 nan 0.000 0.274 271 P C -0.403 176.894 177.300 -0.005 0.000 1.246 271 P CA -0.322 62.781 63.100 0.005 0.000 0.795 271 P CB 1.278 32.985 31.700 0.011 0.000 1.006 272 K N 0.298 120.690 120.400 -0.014 0.000 2.219 272 K HA 0.366 4.685 4.320 -0.003 0.000 0.258 272 K C 0.076 176.656 176.600 -0.035 0.000 1.008 272 K CA -0.386 55.877 56.287 -0.041 0.000 0.928 272 K CB 0.485 32.964 32.500 -0.034 0.000 0.983 272 K HN 0.580 nan 8.250 nan 0.000 0.484 273 A N 1.652 124.422 122.820 -0.083 0.000 2.371 273 A HA 0.335 4.653 4.320 -0.003 0.000 0.257 273 A C -0.117 177.473 177.584 0.009 0.000 1.089 273 A CA -0.162 51.858 52.037 -0.028 0.000 0.794 273 A CB 0.344 19.297 19.000 -0.077 0.000 1.029 273 A HN 0.801 nan 8.150 nan 0.000 0.488 274 T N -1.365 113.223 114.554 0.057 0.000 2.883 274 T HA 0.490 4.838 4.350 -0.003 0.000 0.296 274 T C -0.548 174.224 174.700 0.119 0.000 1.117 274 T CA -0.538 61.613 62.100 0.086 0.000 1.006 274 T CB 0.688 69.606 68.868 0.084 0.000 1.191 274 T HN 0.600 nan 8.240 nan 0.000 0.508 275 Y N 2.434 122.745 120.300 0.019 0.000 2.729 275 Y HA 0.128 4.676 4.550 -0.003 0.000 0.331 275 Y C 1.051 176.983 175.900 0.054 0.000 1.208 275 Y CA 1.003 59.090 58.100 -0.022 0.000 1.521 275 Y CB -0.447 37.947 38.460 -0.109 0.000 1.233 275 Y HN 0.935 nan 8.280 nan 0.000 0.539 276 H N 2.013 120.834 119.070 -0.415 0.000 2.921 276 H HA -0.213 4.341 4.556 -0.003 0.000 0.281 276 H C 1.582 176.878 175.328 -0.053 0.000 1.165 276 H CA 0.496 56.397 56.048 -0.244 0.000 1.151 276 H CB -1.487 28.166 29.762 -0.182 0.000 1.311 276 H HN 0.900 nan 8.280 nan 0.000 0.361 277 G N 1.085 109.943 108.800 0.098 0.000 2.469 277 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.220 277 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.220 277 G C 1.720 176.656 174.900 0.060 0.000 1.136 277 G CA 0.970 46.120 45.100 0.084 0.000 0.759 277 G HN 0.693 nan 8.290 nan 0.000 0.562 278 N N 0.894 119.622 118.700 0.046 0.000 2.364 278 N HA -0.066 4.672 4.740 -0.003 0.000 0.183 278 N C 1.923 177.437 175.510 0.006 0.000 1.022 278 N CA 1.277 54.343 53.050 0.026 0.000 0.883 278 N CB -0.249 38.247 38.487 0.015 0.000 0.965 278 N HN 0.478 nan 8.380 nan 0.000 0.438 279 I N 0.163 120.732 120.570 -0.002 0.000 3.039 279 I HA 0.006 4.175 4.170 -0.003 0.000 0.270 279 I C 0.996 177.123 176.117 0.017 0.000 1.150 279 I CA 0.485 61.774 61.300 -0.019 0.000 1.448 279 I CB 0.083 38.031 38.000 -0.087 0.000 1.197 279 I HN -0.132 nan 8.210 nan 0.000 0.450 280 D N 1.220 121.650 120.400 0.051 0.000 2.360 280 D HA 0.120 4.758 4.640 -0.003 0.000 0.210 280 D C 0.289 176.619 176.300 0.050 0.000 1.047 280 D CA 0.531 54.567 54.000 0.060 0.000 0.854 280 D CB 0.536 41.394 40.800 0.096 0.000 0.936 280 D HN 0.325 nan 8.370 nan 0.000 0.514 281 K N 1.227 121.655 120.400 0.046 0.000 2.375 281 K HA 0.481 4.799 4.320 -0.003 0.000 0.249 281 K C -2.725 173.894 176.600 0.032 0.000 0.942 281 K CA -1.760 54.550 56.287 0.040 0.000 0.806 281 K CB 2.148 34.675 32.500 0.045 0.000 1.227 281 K HN -0.265 nan 8.250 nan 0.000 0.430 282 P HA -0.058 nan 4.420 nan 0.000 0.270 282 P C -0.922 176.394 177.300 0.028 0.000 1.227 282 P CA -0.209 62.904 63.100 0.022 0.000 0.788 282 P CB 0.366 32.077 31.700 0.017 0.000 0.926 283 A N 1.711 124.546 122.820 0.025 0.000 2.444 283 A HA 0.260 4.579 4.320 -0.003 0.000 0.273 283 A C 0.121 177.728 177.584 0.039 0.000 1.136 283 A CA -0.253 51.805 52.037 0.035 0.000 0.799 283 A CB -0.593 18.423 19.000 0.026 0.000 1.081 283 A HN 0.359 nan 8.150 nan 0.000 0.509 284 V N 3.224 123.172 119.914 0.056 0.000 2.715 284 V HA 0.283 4.401 4.120 -0.003 0.000 0.299 284 V C 0.752 176.895 176.094 0.082 0.000 1.054 284 V CA 0.300 62.632 62.300 0.054 0.000 1.077 284 V CB 1.353 33.206 31.823 0.050 0.000 0.972 284 V HN 0.912 nan 8.190 nan 0.000 0.484 285 T N 3.439 118.021 114.554 0.046 0.000 2.812 285 T HA 0.300 4.648 4.350 -0.003 0.000 0.282 285 T C -0.290 174.402 174.700 -0.013 0.000 0.990 285 T CA -0.364 61.763 62.100 0.046 0.000 0.960 285 T CB 0.914 69.771 68.868 -0.018 0.000 0.948 285 T HN 0.747 nan 8.240 nan 0.000 0.438 286 c N 3.391 121.961 118.600 -0.051 0.000 2.632 286 c HA 0.417 4.985 4.570 -0.003 0.000 0.415 286 c C 1.218 175.127 174.090 -0.302 0.000 1.332 286 c CA -0.540 55.657 56.329 -0.218 0.000 1.874 286 c CB -0.662 41.605 42.510 -0.406 0.000 2.596 286 c HN 0.809 nan 8.230 nan 0.000 0.590 287 T N 5.709 120.164 114.554 -0.164 0.000 2.749 287 T HA 0.304 4.653 4.350 -0.003 0.000 0.287 287 T C -2.368 172.300 174.700 -0.053 0.000 0.970 287 T CA -0.584 61.448 62.100 -0.114 0.000 0.980 287 T CB 0.900 69.745 68.868 -0.040 0.000 0.924 287 T HN 0.447 nan 8.240 nan 0.000 0.456 288 P HA 0.049 nan 4.420 nan 0.000 0.266 288 P C -0.052 177.316 177.300 0.113 0.000 1.195 288 P CA -0.388 62.792 63.100 0.135 0.000 0.768 288 P CB 0.392 32.156 31.700 0.105 0.000 0.838 289 N N 4.139 122.927 118.700 0.148 0.000 2.431 289 N HA 0.047 4.785 4.740 -0.003 0.000 0.265 289 N C -1.622 173.925 175.510 0.062 0.000 1.184 289 N CA -1.703 51.400 53.050 0.088 0.000 0.943 289 N CB 0.122 38.658 38.487 0.081 0.000 1.080 289 N HN 0.204 nan 8.380 nan 0.000 0.477 290 P HA -0.020 nan 4.420 nan 0.000 0.223 290 P C 0.058 177.374 177.300 0.026 0.000 1.151 290 P CA 1.145 64.263 63.100 0.031 0.000 0.787 290 P CB 0.326 32.040 31.700 0.023 0.000 0.788 291 Q N -0.691 119.125 119.800 0.027 0.000 2.204 291 Q HA 0.125 4.464 4.340 -0.003 0.000 0.209 291 Q C 1.663 177.674 176.000 0.019 0.000 0.861 291 Q CA -0.225 55.590 55.803 0.021 0.000 0.971 291 Q CB 0.025 28.775 28.738 0.020 0.000 1.095 291 Q HN 0.369 nan 8.270 nan 0.000 0.486 292 R N 0.236 120.748 120.500 0.020 0.000 2.189 292 R HA 0.012 4.351 4.340 -0.003 0.000 0.218 292 R C -0.104 176.195 176.300 -0.001 0.000 1.074 292 R CA 0.355 56.460 56.100 0.008 0.000 0.991 292 R CB -0.344 29.961 30.300 0.008 0.000 0.883 292 R HN 0.055 nan 8.270 nan 0.000 0.457 293 N N 0.924 119.627 118.700 0.005 0.000 4.393 293 N HA -0.159 4.579 4.740 -0.003 0.000 0.333 293 N C -0.845 174.659 175.510 -0.010 0.000 1.900 293 N CA 1.040 54.090 53.050 0.001 0.000 3.025 293 N CB -0.352 38.139 38.487 0.006 0.000 0.337 293 N HN 0.269 nan 8.380 nan 0.000 0.842 294 D N -0.056 120.341 120.400 -0.006 0.000 2.347 294 D HA -0.016 4.622 4.640 -0.003 0.000 0.215 294 D C 1.637 177.929 176.300 -0.014 0.000 0.976 294 D CA 1.329 55.322 54.000 -0.012 0.000 0.884 294 D CB 0.100 40.897 40.800 -0.005 0.000 0.915 294 D HN 0.553 nan 8.370 nan 0.000 0.526 295 S N -0.948 114.750 115.700 -0.003 0.000 2.528 295 S HA 0.048 4.516 4.470 -0.003 0.000 0.219 295 S C 0.634 175.240 174.600 0.010 0.000 0.985 295 S CA -0.272 57.935 58.200 0.011 0.000 0.914 295 S CB 0.234 63.449 63.200 0.025 0.000 0.776 295 S HN -0.093 nan 8.310 nan 0.000 0.526 296 V N 4.552 124.449 119.914 -0.029 0.000 2.384 296 V HA 0.470 4.589 4.120 -0.003 0.000 0.287 296 V C -2.265 173.717 176.094 -0.186 0.000 1.020 296 V CA -2.302 59.946 62.300 -0.087 0.000 0.850 296 V CB 1.288 33.081 31.823 -0.050 0.000 0.987 296 V HN 0.250 nan 8.190 nan 0.000 0.436 297 P HA 0.182 nan 4.420 nan 0.000 0.272 297 P C -0.028 177.096 177.300 -0.294 0.000 1.223 297 P CA 0.074 62.969 63.100 -0.342 0.000 0.784 297 P CB 0.759 32.146 31.700 -0.522 0.000 0.923 298 T N -0.511 113.920 114.554 -0.205 0.000 2.862 298 T HA 0.173 4.521 4.350 -0.003 0.000 0.276 298 T C 1.282 175.878 174.700 -0.174 0.000 0.974 298 T CA -0.798 61.202 62.100 -0.166 0.000 0.966 298 T CB 0.466 69.260 68.868 -0.123 0.000 1.072 298 T HN 0.185 nan 8.240 nan 0.000 0.538 299 L N 1.342 122.475 121.223 -0.150 0.000 2.012 299 L HA 0.042 4.380 4.340 -0.003 0.000 0.210 299 L C 2.785 179.577 176.870 -0.130 0.000 1.073 299 L CA 2.478 57.235 54.840 -0.138 0.000 0.748 299 L CB -1.551 40.430 42.059 -0.130 0.000 0.891 299 L HN 0.929 nan 8.230 nan 0.000 0.431 300 A N -1.187 121.559 122.820 -0.122 0.000 1.892 300 A HA -0.313 4.005 4.320 -0.003 0.000 0.218 300 A C 2.213 179.734 177.584 -0.106 0.000 1.188 300 A CA 2.113 54.086 52.037 -0.107 0.000 0.631 300 A CB -0.703 18.241 19.000 -0.094 0.000 0.822 300 A HN 0.669 nan 8.150 nan 0.000 0.447 301 Q N -1.091 118.639 119.800 -0.115 0.000 2.084 301 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 301 Q C 2.257 178.179 176.000 -0.130 0.000 0.978 301 Q CA 1.770 57.503 55.803 -0.117 0.000 0.844 301 Q CB -0.268 28.392 28.738 -0.129 0.000 0.898 301 Q HN 0.732 nan 8.270 nan 0.000 0.426 302 M N -0.447 119.060 119.600 -0.154 0.000 2.175 302 M HA -0.132 4.346 4.480 -0.003 0.000 0.264 302 M C 2.136 178.367 176.300 -0.114 0.000 1.063 302 M CA 1.281 56.497 55.300 -0.140 0.000 1.119 302 M CB -0.392 32.116 32.600 -0.153 0.000 1.377 302 M HN 0.181 nan 8.290 nan 0.000 0.415 303 T N 0.155 114.640 114.554 -0.115 0.000 2.684 303 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 303 T C 1.368 175.986 174.700 -0.137 0.000 1.036 303 T CA 1.802 63.832 62.100 -0.117 0.000 1.148 303 T CB -0.406 68.400 68.868 -0.104 0.000 0.863 303 T HN 0.316 nan 8.240 nan 0.000 0.436 304 D N 0.490 120.818 120.400 -0.120 0.000 2.144 304 D HA -0.063 4.575 4.640 -0.003 0.000 0.199 304 D C 2.230 178.447 176.300 -0.139 0.000 0.984 304 D CA 0.808 54.735 54.000 -0.121 0.000 0.834 304 D CB 0.051 40.800 40.800 -0.084 0.000 0.955 304 D HN 0.129 nan 8.370 nan 0.000 0.465 305 K N 0.412 120.740 120.400 -0.121 0.000 2.025 305 K HA 0.024 4.342 4.320 -0.003 0.000 0.207 305 K C 2.098 178.609 176.600 -0.149 0.000 1.049 305 K CA 1.021 57.242 56.287 -0.110 0.000 0.933 305 K CB -0.875 31.580 32.500 -0.075 0.000 0.714 305 K HN 0.111 nan 8.250 nan 0.000 0.438 306 A N 1.809 124.531 122.820 -0.162 0.000 1.883 306 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 306 A C 2.345 179.705 177.584 -0.373 0.000 1.186 306 A CA 1.515 53.425 52.037 -0.212 0.000 0.624 306 A CB -0.712 18.185 19.000 -0.173 0.000 0.822 306 A HN 0.226 nan 8.150 nan 0.000 0.444 307 I N -0.724 119.597 120.570 -0.416 0.000 2.315 307 I HA -0.239 3.930 4.170 -0.003 0.000 0.248 307 I C 2.569 178.363 176.117 -0.539 0.000 1.117 307 I CA 1.660 62.564 61.300 -0.659 0.000 1.404 307 I CB -0.407 37.224 38.000 -0.615 0.000 1.071 307 I HN 0.563 nan 8.210 nan 0.000 0.419 308 E N 1.543 121.554 120.200 -0.315 0.000 2.085 308 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 308 E C 2.304 178.789 176.600 -0.192 0.000 0.994 308 E CA 1.314 57.594 56.400 -0.199 0.000 0.801 308 E CB 0.060 29.685 29.700 -0.125 0.000 0.743 308 E HN 0.462 nan 8.360 nan 0.000 0.453 309 L N 0.331 121.428 121.223 -0.210 0.000 2.022 309 L HA -0.136 4.202 4.340 -0.003 0.000 0.204 309 L C 2.731 179.469 176.870 -0.220 0.000 1.076 309 L CA 0.693 55.431 54.840 -0.170 0.000 0.749 309 L CB -0.623 41.354 42.059 -0.136 0.000 0.903 309 L HN 0.186 nan 8.230 nan 0.000 0.439 310 L N 0.325 121.333 121.223 -0.359 0.000 2.137 310 L HA -0.250 4.088 4.340 -0.003 0.000 0.213 310 L C 2.740 179.390 176.870 -0.367 0.000 1.085 310 L CA 1.625 56.196 54.840 -0.449 0.000 0.760 310 L CB -0.797 40.725 42.059 -0.895 0.000 0.893 310 L HN 0.444 nan 8.230 nan 0.000 0.434 311 S N -1.163 114.304 115.700 -0.388 0.000 2.481 311 S HA -0.071 4.397 4.470 -0.003 0.000 0.231 311 S C 1.694 176.316 174.600 0.036 0.000 0.996 311 S CA 0.314 58.480 58.200 -0.056 0.000 0.942 311 S CB -0.196 62.996 63.200 -0.013 0.000 0.768 311 S HN 0.394 nan 8.310 nan 0.000 0.520 312 K N 1.898 122.284 120.400 -0.023 0.000 2.442 312 K HA 0.051 4.369 4.320 -0.003 0.000 0.198 312 K C 0.608 177.227 176.600 0.031 0.000 1.042 312 K CA 0.187 56.478 56.287 0.007 0.000 0.958 312 K CB -0.406 32.083 32.500 -0.018 0.000 0.766 312 K HN 0.451 nan 8.250 nan 0.000 0.474 313 N N 2.158 120.886 118.700 0.047 0.000 2.430 313 N HA -0.050 4.689 4.740 -0.003 0.000 0.265 313 N C 0.581 176.149 175.510 0.096 0.000 1.100 313 N CA 0.292 53.383 53.050 0.068 0.000 0.961 313 N CB 1.219 39.757 38.487 0.084 0.000 1.075 313 N HN -0.032 nan 8.380 nan 0.000 0.478 314 E N 2.732 122.976 120.200 0.074 0.000 2.153 314 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 314 E C 0.992 177.640 176.600 0.080 0.000 0.988 314 E CA 0.779 57.224 56.400 0.074 0.000 0.811 314 E CB 0.283 30.015 29.700 0.052 0.000 0.746 314 E HN 0.555 nan 8.360 nan 0.000 0.466 315 K N 0.090 120.537 120.400 0.079 0.000 2.148 315 K HA -0.059 4.260 4.320 -0.003 0.000 0.204 315 K C 0.965 177.618 176.600 0.089 0.000 1.050 315 K CA 1.037 57.368 56.287 0.073 0.000 0.942 315 K CB 0.027 32.566 32.500 0.065 0.000 0.724 315 K HN 0.240 nan 8.250 nan 0.000 0.446 316 G N -0.225 108.658 108.800 0.138 0.000 2.354 316 G HA2 0.108 4.066 3.960 -0.003 0.000 0.582 316 G HA3 0.108 4.066 3.960 -0.003 0.000 0.582 316 G C -1.215 173.835 174.900 0.249 0.000 1.316 316 G CA -0.466 44.729 45.100 0.158 0.000 0.995 316 G HN 0.174 nan 8.290 nan 0.000 0.573 317 F N -1.716 118.292 119.950 0.097 0.000 2.662 317 F HA 0.887 5.412 4.527 -0.003 0.000 0.312 317 F C -1.408 174.479 175.800 0.145 0.000 1.113 317 F CA -2.057 56.002 58.000 0.099 0.000 0.951 317 F CB 1.794 40.819 39.000 0.041 0.000 1.344 317 F HN 0.868 nan 8.300 nan 0.000 0.462 318 F N 3.828 123.906 119.950 0.212 0.000 2.493 318 F HA 0.800 5.326 4.527 -0.003 0.000 0.329 318 F C -2.121 173.834 175.800 0.259 0.000 1.126 318 F CA -1.183 56.878 58.000 0.101 0.000 0.937 318 F CB 1.744 40.780 39.000 0.061 0.000 1.146 318 F HN 0.712 nan 8.300 nan 0.000 0.442 319 L N 6.013 126.884 121.223 -0.587 0.000 2.409 319 L HA 0.503 4.841 4.340 -0.003 0.000 0.272 319 L C -1.451 175.044 176.870 -0.626 0.000 0.980 319 L CA -0.259 54.361 54.840 -0.367 0.000 0.826 319 L CB 1.998 44.097 42.059 0.067 0.000 1.268 319 L HN 0.759 nan 8.230 nan 0.000 0.407 320 Q N 3.791 123.360 119.800 -0.385 0.000 2.331 320 Q HA 0.745 5.083 4.340 -0.003 0.000 0.267 320 Q C -1.999 173.950 176.000 -0.085 0.000 1.006 320 Q CA -0.693 54.988 55.803 -0.203 0.000 0.818 320 Q CB 2.034 30.792 28.738 0.034 0.000 1.276 320 Q HN 0.593 nan 8.270 nan 0.000 0.450 321 V N 3.627 123.487 119.914 -0.091 0.000 2.540 321 V HA 0.401 4.519 4.120 -0.003 0.000 0.302 321 V C -0.854 175.205 176.094 -0.060 0.000 1.035 321 V CA -0.687 61.571 62.300 -0.070 0.000 0.873 321 V CB 1.710 33.477 31.823 -0.093 0.000 0.992 321 V HN 0.882 nan 8.190 nan 0.000 0.428 322 E N 3.301 123.480 120.200 -0.034 0.000 2.185 322 E HA 0.608 4.957 4.350 -0.003 0.000 0.261 322 E C 0.045 176.618 176.600 -0.046 0.000 0.879 322 E CA -0.515 55.870 56.400 -0.025 0.000 0.756 322 E CB 1.624 31.343 29.700 0.032 0.000 1.152 322 E HN 0.761 nan 8.360 nan 0.000 0.416 323 G N 3.417 112.173 108.800 -0.074 0.000 2.639 323 G HA2 0.418 4.377 3.960 -0.003 0.000 0.312 323 G HA3 0.418 4.377 3.960 -0.003 0.000 0.312 323 G C 0.604 175.465 174.900 -0.065 0.000 0.911 323 G CA 0.055 45.099 45.100 -0.092 0.000 1.410 323 G HN 0.695 nan 8.290 nan 0.000 0.469 324 A N 2.488 125.285 122.820 -0.038 0.000 1.854 324 A HA 0.034 4.352 4.320 -0.003 0.000 0.214 324 A C 2.570 180.151 177.584 -0.003 0.000 1.192 324 A CA 1.775 53.809 52.037 -0.005 0.000 0.611 324 A CB -0.454 18.556 19.000 0.016 0.000 0.832 324 A HN 0.507 nan 8.150 nan 0.000 0.442 325 S N 0.032 115.720 115.700 -0.020 0.000 2.465 325 S HA -0.120 4.348 4.470 -0.003 0.000 0.241 325 S C 1.622 176.203 174.600 -0.033 0.000 1.000 325 S CA 1.203 59.394 58.200 -0.016 0.000 0.964 325 S CB -0.660 62.526 63.200 -0.024 0.000 0.763 325 S HN 0.495 nan 8.310 nan 0.000 0.512 326 I N 1.817 122.348 120.570 -0.064 0.000 2.118 326 I HA -0.279 3.889 4.170 -0.003 0.000 0.241 326 I C 2.552 178.605 176.117 -0.107 0.000 1.070 326 I CA 1.713 62.958 61.300 -0.092 0.000 1.327 326 I CB -0.391 37.541 38.000 -0.112 0.000 1.034 326 I HN 0.316 nan 8.210 nan 0.000 0.405 327 D N 1.147 121.511 120.400 -0.061 0.000 2.092 327 D HA -0.225 4.414 4.640 -0.003 0.000 0.193 327 D C 2.120 178.517 176.300 0.162 0.000 0.994 327 D CA 1.717 55.713 54.000 -0.006 0.000 0.828 327 D CB 0.053 40.978 40.800 0.208 0.000 0.963 327 D HN 0.306 nan 8.370 nan 0.000 0.450 328 K N -0.190 120.313 120.400 0.171 0.000 2.032 328 K HA -0.158 4.160 4.320 -0.003 0.000 0.209 328 K C 2.402 179.079 176.600 0.128 0.000 1.048 328 K CA 1.178 57.567 56.287 0.170 0.000 0.927 328 K CB -0.058 32.492 32.500 0.083 0.000 0.712 328 K HN 0.177 nan 8.250 nan 0.000 0.441 329 Q N 0.769 120.592 119.800 0.038 0.000 2.167 329 Q HA -0.155 4.183 4.340 -0.003 0.000 0.202 329 Q C 1.742 177.734 176.000 -0.012 0.000 0.970 329 Q CA 1.119 56.926 55.803 0.007 0.000 0.855 329 Q CB -0.222 28.507 28.738 -0.014 0.000 0.911 329 Q HN 0.370 nan 8.270 nan 0.000 0.438 330 D N -0.053 120.295 120.400 -0.086 0.000 2.144 330 D HA -0.161 4.477 4.640 -0.003 0.000 0.200 330 D C 1.682 177.959 176.300 -0.039 0.000 0.978 330 D CA 0.839 54.744 54.000 -0.157 0.000 0.833 330 D CB 0.196 40.575 40.800 -0.702 0.000 0.961 330 D HN 0.350 nan 8.370 nan 0.000 0.470 331 H N -0.085 118.994 119.070 0.016 0.000 2.357 331 H HA 0.009 4.564 4.556 -0.003 0.000 0.301 331 H C 1.822 177.193 175.328 0.072 0.000 1.082 331 H CA 1.282 57.450 56.048 0.200 0.000 1.342 331 H CB 0.086 29.988 29.762 0.232 0.000 1.389 331 H HN 0.139 nan 8.280 nan 0.000 0.511 332 A N 0.692 123.590 122.820 0.131 0.000 2.172 332 A HA 0.245 4.563 4.320 -0.003 0.000 0.216 332 A C 1.566 179.076 177.584 -0.124 0.000 1.154 332 A CA 0.947 52.995 52.037 0.018 0.000 0.701 332 A CB -0.365 18.640 19.000 0.010 0.000 0.789 332 A HN 0.472 nan 8.150 nan 0.000 0.465 333 A N -0.433 122.228 122.820 -0.265 0.000 2.739 333 A HA -0.187 4.131 4.320 -0.003 0.000 0.296 333 A C 0.223 177.470 177.584 -0.562 0.000 1.488 333 A CA 0.853 52.384 52.037 -0.844 0.000 0.746 333 A CB -2.418 16.162 19.000 -0.701 0.000 1.047 333 A HN 0.713 nan 8.150 nan 0.000 0.477 334 N N -0.277 118.261 118.700 -0.270 0.000 2.898 334 N HA 0.372 5.111 4.740 -0.003 0.000 0.245 334 N C -1.739 173.756 175.510 -0.025 0.000 1.185 334 N CA -1.609 51.372 53.050 -0.116 0.000 0.879 334 N CB 0.970 39.425 38.487 -0.054 0.000 1.157 334 N HN 0.091 nan 8.380 nan 0.000 0.503 335 P HA -0.193 nan 4.420 nan 0.000 0.216 335 P C 1.376 178.696 177.300 0.033 0.000 1.167 335 P CA 1.425 64.591 63.100 0.109 0.000 0.933 335 P CB 0.280 32.055 31.700 0.125 0.000 0.793 336 c N -1.280 117.326 118.600 0.011 0.000 2.401 336 c HA -0.124 4.445 4.570 -0.003 0.000 0.276 336 c C 2.941 177.104 174.090 0.121 0.000 1.233 336 c CA 1.672 58.029 56.329 0.047 0.000 1.753 336 c CB -2.115 40.423 42.510 0.047 0.000 2.029 336 c HN 0.377 nan 8.230 nan 0.000 0.478 337 G N -1.194 107.643 108.800 0.062 0.000 2.408 337 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.217 337 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.217 337 G C 1.574 176.454 174.900 -0.032 0.000 1.150 337 G CA 0.807 45.922 45.100 0.026 0.000 0.776 337 G HN 0.682 nan 8.290 nan 0.000 0.542 338 Q N -0.079 119.709 119.800 -0.019 0.000 2.050 338 Q HA -0.065 4.273 4.340 -0.003 0.000 0.202 338 Q C 2.537 178.493 176.000 -0.072 0.000 0.980 338 Q CA 1.176 56.956 55.803 -0.040 0.000 0.840 338 Q CB -0.204 28.541 28.738 0.010 0.000 0.898 338 Q HN 0.534 nan 8.270 nan 0.000 0.424 339 I N 0.265 120.805 120.570 -0.049 0.000 2.252 339 I HA -0.165 4.003 4.170 -0.003 0.000 0.245 339 I C 2.365 178.308 176.117 -0.290 0.000 1.102 339 I CA 0.959 62.218 61.300 -0.068 0.000 1.385 339 I CB -0.607 37.388 38.000 -0.009 0.000 1.064 339 I HN 0.366 nan 8.210 nan 0.000 0.414 340 G N 0.628 109.190 108.800 -0.396 0.000 2.446 340 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 340 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 340 G C 1.481 176.017 174.900 -0.607 0.000 1.168 340 G CA 0.618 45.144 45.100 -0.956 0.000 0.771 340 G HN 0.279 nan 8.290 nan 0.000 0.551 341 E N 0.476 120.476 120.200 -0.334 0.000 2.204 341 E HA -0.056 4.292 4.350 -0.003 0.000 0.194 341 E C 2.678 179.127 176.600 -0.252 0.000 0.989 341 E CA 1.110 57.359 56.400 -0.251 0.000 0.824 341 E CB -0.785 28.819 29.700 -0.161 0.000 0.756 341 E HN 0.363 nan 8.360 nan 0.000 0.477 342 T N 0.702 115.107 114.554 -0.248 0.000 2.904 342 T HA -0.036 4.312 4.350 -0.003 0.000 0.267 342 T C 2.090 176.587 174.700 -0.338 0.000 1.059 342 T CA 0.779 62.726 62.100 -0.256 0.000 1.137 342 T CB -0.028 68.737 68.868 -0.171 0.000 0.879 342 T HN -0.021 nan 8.240 nan 0.000 0.467 343 V N 1.655 121.374 119.914 -0.326 0.000 2.379 343 V HA -0.136 3.983 4.120 -0.003 0.000 0.245 343 V C 2.361 178.282 176.094 -0.289 0.000 1.044 343 V CA 1.719 63.847 62.300 -0.285 0.000 1.036 343 V CB -0.559 31.037 31.823 -0.379 0.000 0.664 343 V HN 0.425 nan 8.190 nan 0.000 0.453 344 D N -0.109 120.097 120.400 -0.322 0.000 2.123 344 D HA -0.200 4.438 4.640 -0.003 0.000 0.196 344 D C 1.941 178.111 176.300 -0.218 0.000 0.992 344 D CA 1.297 55.147 54.000 -0.250 0.000 0.833 344 D CB -0.104 40.549 40.800 -0.244 0.000 0.954 344 D HN 0.284 nan 8.370 nan 0.000 0.455 345 L N 0.404 121.483 121.223 -0.240 0.000 2.056 345 L HA -0.082 4.257 4.340 -0.003 0.000 0.207 345 L C 1.720 178.436 176.870 -0.257 0.000 1.078 345 L CA 1.904 56.606 54.840 -0.230 0.000 0.749 345 L CB -0.785 41.133 42.059 -0.235 0.000 0.901 345 L HN 0.045 nan 8.230 nan 0.000 0.433 346 D N -0.625 119.571 120.400 -0.341 0.000 2.133 346 D HA -0.257 4.381 4.640 -0.003 0.000 0.195 346 D C 1.894 178.062 176.300 -0.220 0.000 0.997 346 D CA 1.762 55.540 54.000 -0.369 0.000 0.840 346 D CB -0.036 40.440 40.800 -0.540 0.000 0.947 346 D HN 0.564 nan 8.370 nan 0.000 0.452 347 E N -0.089 120.009 120.200 -0.172 0.000 2.110 347 E HA -0.152 4.197 4.350 -0.003 0.000 0.193 347 E C 2.186 178.719 176.600 -0.112 0.000 0.988 347 E CA 0.943 57.274 56.400 -0.115 0.000 0.804 347 E CB -0.202 29.439 29.700 -0.098 0.000 0.745 347 E HN 0.430 nan 8.360 nan 0.000 0.458 348 A N 1.175 123.916 122.820 -0.132 0.000 1.930 348 A HA -0.097 4.222 4.320 -0.003 0.000 0.217 348 A C 2.519 180.038 177.584 -0.108 0.000 1.175 348 A CA 0.889 52.855 52.037 -0.117 0.000 0.627 348 A CB -0.506 18.418 19.000 -0.127 0.000 0.815 348 A HN 0.103 nan 8.150 nan 0.000 0.443 349 V N -0.032 119.802 119.914 -0.134 0.000 2.407 349 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 349 V C 2.606 178.641 176.094 -0.099 0.000 1.055 349 V CA 2.168 64.393 62.300 -0.125 0.000 1.049 349 V CB -0.895 30.828 31.823 -0.166 0.000 0.662 349 V HN 0.619 nan 8.190 nan 0.000 0.455 350 Q N -0.579 119.160 119.800 -0.102 0.000 2.084 350 Q HA -0.240 4.098 4.340 -0.003 0.000 0.202 350 Q C 2.564 178.537 176.000 -0.045 0.000 0.978 350 Q CA 1.581 57.339 55.803 -0.075 0.000 0.844 350 Q CB -0.162 28.536 28.738 -0.066 0.000 0.898 350 Q HN 0.394 nan 8.270 nan 0.000 0.426 351 R N 0.497 120.972 120.500 -0.042 0.000 2.080 351 R HA -0.126 4.212 4.340 -0.003 0.000 0.236 351 R C 2.064 178.381 176.300 0.028 0.000 1.137 351 R CA 1.689 57.780 56.100 -0.016 0.000 0.943 351 R CB -1.079 29.197 30.300 -0.040 0.000 0.846 351 R HN 0.332 nan 8.270 nan 0.000 0.431 352 A N 0.309 123.140 122.820 0.017 0.000 1.877 352 A HA -0.127 4.192 4.320 -0.003 0.000 0.216 352 A C 2.281 179.931 177.584 0.111 0.000 1.186 352 A CA 1.394 53.481 52.037 0.084 0.000 0.620 352 A CB -0.696 18.326 19.000 0.036 0.000 0.822 352 A HN 0.270 nan 8.150 nan 0.000 0.443 353 L N -0.885 120.342 121.223 0.007 0.000 2.127 353 L HA -0.218 4.120 4.340 -0.003 0.000 0.211 353 L C 2.667 179.509 176.870 -0.048 0.000 1.089 353 L CA 1.649 56.443 54.840 -0.077 0.000 0.757 353 L CB -0.441 41.523 42.059 -0.159 0.000 0.899 353 L HN 0.552 nan 8.230 nan 0.000 0.434 354 E N -0.239 119.967 120.200 0.010 0.000 2.031 354 E HA -0.268 4.080 4.350 -0.003 0.000 0.193 354 E C 2.058 178.711 176.600 0.089 0.000 0.994 354 E CA 1.578 57.998 56.400 0.033 0.000 0.800 354 E CB -0.108 29.620 29.700 0.047 0.000 0.752 354 E HN 0.362 nan 8.360 nan 0.000 0.447 355 F N 1.257 121.214 119.950 0.012 0.000 2.051 355 F HA -0.191 4.335 4.527 -0.003 0.000 0.296 355 F C 2.127 177.969 175.800 0.070 0.000 1.122 355 F CA 1.809 59.837 58.000 0.047 0.000 1.201 355 F CB -0.760 38.284 39.000 0.073 0.000 0.978 355 F HN 0.016 nan 8.300 nan 0.000 0.472 356 A N 0.578 123.394 122.820 -0.006 0.000 1.892 356 A HA -0.320 3.998 4.320 -0.003 0.000 0.218 356 A C 2.169 179.758 177.584 0.009 0.000 1.188 356 A CA 2.426 54.435 52.037 -0.048 0.000 0.631 356 A CB -1.056 18.069 19.000 0.209 0.000 0.822 356 A HN 0.510 nan 8.150 nan 0.000 0.447 357 K N 0.152 120.570 120.400 0.030 0.000 2.113 357 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 357 K C 1.797 178.392 176.600 -0.009 0.000 1.047 357 K CA 2.234 58.544 56.287 0.037 0.000 0.928 357 K CB -0.241 32.218 32.500 -0.069 0.000 0.716 357 K HN 0.520 nan 8.250 nan 0.000 0.446 358 K N 0.138 120.491 120.400 -0.079 0.000 2.005 358 K HA -0.050 4.268 4.320 -0.003 0.000 0.206 358 K C 2.176 178.686 176.600 -0.149 0.000 1.044 358 K CA 1.077 57.308 56.287 -0.093 0.000 0.942 358 K CB -0.236 32.218 32.500 -0.077 0.000 0.727 358 K HN 0.147 nan 8.250 nan 0.000 0.439 359 E N 0.360 120.370 120.200 -0.318 0.000 2.130 359 E HA -0.202 4.146 4.350 -0.003 0.000 0.196 359 E C 1.210 177.702 176.600 -0.179 0.000 0.998 359 E CA 1.559 57.762 56.400 -0.328 0.000 0.806 359 E CB -0.084 29.208 29.700 -0.680 0.000 0.738 359 E HN 0.542 nan 8.360 nan 0.000 0.459 360 G N 0.698 109.415 108.800 -0.139 0.000 2.184 360 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.264 360 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.264 360 G C 0.475 175.316 174.900 -0.098 0.000 0.975 360 G CA 0.532 45.581 45.100 -0.085 0.000 0.642 360 G HN 0.369 nan 8.290 nan 0.000 0.536 361 N N 0.499 119.135 118.700 -0.107 0.000 2.622 361 N HA 0.207 4.946 4.740 -0.003 0.000 0.304 361 N C -0.921 174.542 175.510 -0.079 0.000 1.844 361 N CA 0.119 53.118 53.050 -0.084 0.000 0.886 361 N CB 1.256 39.710 38.487 -0.056 0.000 1.366 361 N HN 0.215 nan 8.380 nan 0.000 0.491 362 T N 1.233 115.737 114.554 -0.082 0.000 2.890 362 T HA 0.264 4.612 4.350 -0.003 0.000 0.295 362 T C -0.411 174.278 174.700 -0.018 0.000 0.993 362 T CA -0.439 61.635 62.100 -0.043 0.000 0.979 362 T CB 2.018 70.889 68.868 0.005 0.000 0.967 362 T HN 0.081 nan 8.240 nan 0.000 0.441 363 L N 5.308 126.513 121.223 -0.029 0.000 2.281 363 L HA 0.624 4.963 4.340 -0.003 0.000 0.285 363 L C -0.827 176.053 176.870 0.017 0.000 1.074 363 L CA -0.095 54.737 54.840 -0.013 0.000 0.817 363 L CB 0.510 42.565 42.059 -0.007 0.000 1.168 363 L HN 0.441 nan 8.230 nan 0.000 0.434 364 V N 7.097 127.054 119.914 0.071 0.000 2.384 364 V HA 0.474 4.593 4.120 -0.003 0.000 0.287 364 V C 0.084 176.188 176.094 0.017 0.000 1.020 364 V CA -0.439 61.894 62.300 0.055 0.000 0.850 364 V CB 1.367 33.257 31.823 0.112 0.000 0.987 364 V HN 0.609 nan 8.190 nan 0.000 0.436 365 I N 4.988 125.531 120.570 -0.044 0.000 2.406 365 I HA 0.515 4.683 4.170 -0.003 0.000 0.290 365 I C -0.756 175.283 176.117 -0.130 0.000 0.999 365 I CA -0.846 60.406 61.300 -0.079 0.000 1.124 365 I CB 2.130 40.074 38.000 -0.094 0.000 1.289 365 I HN 0.264 nan 8.210 nan 0.000 0.441 366 V N 5.143 124.974 119.914 -0.137 0.000 2.350 366 V HA 0.539 4.658 4.120 -0.003 0.000 0.285 366 V C -0.024 175.942 176.094 -0.212 0.000 1.014 366 V CA -0.177 62.021 62.300 -0.170 0.000 0.831 366 V CB 1.421 33.156 31.823 -0.146 0.000 1.000 366 V HN 0.886 nan 8.190 nan 0.000 0.433 367 T N 3.215 117.613 114.554 -0.261 0.000 2.647 367 T HA 0.888 5.237 4.350 -0.003 0.000 0.295 367 T C -0.945 173.602 174.700 -0.255 0.000 1.126 367 T CA 0.294 62.211 62.100 -0.305 0.000 1.040 367 T CB 2.062 70.660 68.868 -0.450 0.000 1.472 367 T HN 0.919 nan 8.240 nan 0.000 0.500 368 A N 0.350 123.049 122.820 -0.203 0.000 2.435 368 A HA 0.680 4.999 4.320 -0.003 0.000 0.296 368 A C 0.462 178.028 177.584 -0.031 0.000 1.147 368 A CA -0.043 51.908 52.037 -0.142 0.000 0.775 368 A CB 1.220 20.139 19.000 -0.135 0.000 1.340 368 A HN 0.877 nan 8.150 nan 0.000 0.427 369 D N -0.824 119.548 120.400 -0.047 0.000 2.240 369 D HA 0.128 4.766 4.640 -0.003 0.000 0.206 369 D C 0.354 176.625 176.300 -0.048 0.000 0.963 369 D CA 1.658 55.767 54.000 0.182 0.000 0.863 369 D CB -0.239 40.779 40.800 0.363 0.000 0.973 369 D HN 0.814 nan 8.370 nan 0.000 0.501 370 H N -2.783 116.147 119.070 -0.234 0.000 2.969 370 H HA 0.669 5.223 4.556 -0.003 0.000 0.304 370 H C -1.435 173.762 175.328 -0.219 0.000 1.400 370 H CA -0.874 54.841 56.048 -0.554 0.000 1.182 370 H CB 0.705 30.241 29.762 -0.377 0.000 1.865 370 H HN 0.082 nan 8.280 nan 0.000 0.512 371 A N 0.885 123.723 122.820 0.031 0.000 2.322 371 A HA 0.480 4.798 4.320 -0.003 0.000 0.269 371 A C -0.464 177.196 177.584 0.127 0.000 1.094 371 A CA -0.107 51.990 52.037 0.101 0.000 0.807 371 A CB 0.122 19.232 19.000 0.183 0.000 1.047 371 A HN 0.796 nan 8.150 nan 0.000 0.487 372 H N -0.364 118.729 119.070 0.039 0.000 2.994 372 H HA 0.614 5.168 4.556 -0.003 0.000 0.276 372 H C 1.186 176.542 175.328 0.047 0.000 1.575 372 H CA 0.403 56.478 56.048 0.045 0.000 1.583 372 H CB 1.575 31.325 29.762 -0.021 0.000 1.735 372 H HN 0.607 nan 8.280 nan 0.000 0.901 373 A N -0.168 122.802 122.820 0.250 0.000 2.147 373 A HA 0.102 4.420 4.320 -0.003 0.000 0.211 373 A C 0.477 178.057 177.584 -0.007 0.000 1.160 373 A CA 0.485 52.598 52.037 0.126 0.000 0.781 373 A CB -0.509 18.589 19.000 0.164 0.000 0.842 373 A HN 0.560 nan 8.150 nan 0.000 0.475 374 S N 0.325 115.972 115.700 -0.089 0.000 2.549 374 S HA 0.391 4.859 4.470 -0.003 0.000 0.286 374 S C -0.311 174.165 174.600 -0.208 0.000 1.314 374 S CA -0.195 57.774 58.200 -0.386 0.000 1.062 374 S CB 0.520 63.484 63.200 -0.393 0.000 0.865 374 S HN 0.504 nan 8.310 nan 0.000 0.498 375 Q N 1.294 120.952 119.800 -0.235 0.000 2.389 375 Q HA 0.519 4.858 4.340 -0.003 0.000 0.277 375 Q C -1.206 174.734 176.000 -0.101 0.000 1.082 375 Q CA -0.698 55.037 55.803 -0.112 0.000 0.810 375 Q CB 2.216 30.911 28.738 -0.073 0.000 1.374 375 Q HN 0.736 nan 8.270 nan 0.000 0.422 376 I N 2.405 122.946 120.570 -0.047 0.000 2.312 376 I HA 0.254 4.422 4.170 -0.003 0.000 0.291 376 I C -0.095 176.012 176.117 -0.016 0.000 1.031 376 I CA -0.513 60.773 61.300 -0.023 0.000 1.293 376 I CB 0.818 38.819 38.000 0.001 0.000 1.403 376 I HN 0.308 nan 8.210 nan 0.000 0.484 377 V N 3.216 123.121 119.914 -0.015 0.000 3.103 377 V HA 0.843 4.961 4.120 -0.003 0.000 0.318 377 V C 0.405 176.496 176.094 -0.004 0.000 1.114 377 V CA -1.216 61.078 62.300 -0.010 0.000 1.020 377 V CB 1.526 33.341 31.823 -0.014 0.000 1.085 377 V HN 0.723 nan 8.190 nan 0.000 0.446 378 A N 2.569 125.385 122.820 -0.006 0.000 2.540 378 A HA 0.412 4.730 4.320 -0.003 0.000 0.239 378 A C -0.668 176.911 177.584 -0.009 0.000 1.061 378 A CA -0.320 51.713 52.037 -0.007 0.000 0.758 378 A CB -0.427 18.567 19.000 -0.009 0.000 0.991 378 A HN 0.888 nan 8.150 nan 0.000 0.502 379 P HA -0.206 nan 4.420 nan 0.000 0.216 379 P C 0.554 177.841 177.300 -0.021 0.000 1.150 379 P CA 1.720 64.815 63.100 -0.008 0.000 0.843 379 P CB -0.046 31.651 31.700 -0.005 0.000 0.787 380 D N -1.114 119.270 120.400 -0.026 0.000 2.325 380 D HA -0.007 4.632 4.640 -0.003 0.000 0.234 380 D C -0.189 176.076 176.300 -0.058 0.000 1.122 380 D CA 0.001 53.977 54.000 -0.040 0.000 0.850 380 D CB -0.865 39.915 40.800 -0.033 0.000 0.921 380 D HN -0.004 nan 8.370 nan 0.000 0.513 381 T N 1.067 115.589 114.554 -0.052 0.000 2.834 381 T HA 0.101 4.449 4.350 -0.003 0.000 0.298 381 T C 0.265 174.902 174.700 -0.106 0.000 0.966 381 T CA -0.048 62.017 62.100 -0.059 0.000 1.141 381 T CB 1.068 69.917 68.868 -0.032 0.000 0.905 381 T HN -0.017 nan 8.240 nan 0.000 0.535 382 K N 2.803 123.131 120.400 -0.119 0.000 2.385 382 K HA 0.520 4.839 4.320 -0.003 0.000 0.229 382 K C 0.223 176.820 176.600 -0.004 0.000 1.089 382 K CA -0.306 55.860 56.287 -0.201 0.000 1.060 382 K CB 0.330 32.691 32.500 -0.231 0.000 1.698 382 K HN 0.709 nan 8.250 nan 0.000 0.469 383 A N 1.884 124.716 122.820 0.020 0.000 2.259 383 A HA 0.375 4.694 4.320 -0.003 0.000 0.278 383 A C -1.505 176.105 177.584 0.044 0.000 1.107 383 A CA -0.931 51.131 52.037 0.042 0.000 0.828 383 A CB 0.009 19.023 19.000 0.022 0.000 1.111 383 A HN 0.472 nan 8.150 nan 0.000 0.498 384 P HA 0.142 nan 4.420 nan 0.000 0.257 384 P C 0.683 178.062 177.300 0.132 0.000 1.241 384 P CA 0.929 64.099 63.100 0.116 0.000 0.816 384 P CB 0.414 32.188 31.700 0.122 0.000 1.150 385 G N 0.384 109.226 108.800 0.070 0.000 2.857 385 G HA2 0.547 4.505 3.960 -0.003 0.000 0.217 385 G HA3 0.547 4.505 3.960 -0.003 0.000 0.217 385 G C -0.722 174.234 174.900 0.092 0.000 1.357 385 G CA -0.787 44.383 45.100 0.116 0.000 1.033 385 G HN 0.013 nan 8.290 nan 0.000 0.571 386 L N 1.239 122.556 121.223 0.155 0.000 2.331 386 L HA 0.462 4.800 4.340 -0.003 0.000 0.278 386 L C 0.494 177.493 176.870 0.215 0.000 1.106 386 L CA -0.374 54.557 54.840 0.152 0.000 0.824 386 L CB 0.921 43.047 42.059 0.112 0.000 1.142 386 L HN 0.664 nan 8.230 nan 0.000 0.443 387 T N 0.510 115.153 114.554 0.149 0.000 2.903 387 T HA 0.576 4.924 4.350 -0.003 0.000 0.299 387 T C -0.889 173.891 174.700 0.134 0.000 1.093 387 T CA -0.885 61.309 62.100 0.156 0.000 1.002 387 T CB 2.524 71.438 68.868 0.078 0.000 1.127 387 T HN 0.615 nan 8.240 nan 0.000 0.488 388 Q N 0.416 120.300 119.800 0.141 0.000 2.284 388 Q HA 0.617 4.955 4.340 -0.003 0.000 0.269 388 Q C -1.777 174.280 176.000 0.094 0.000 1.026 388 Q CA -0.919 54.950 55.803 0.110 0.000 0.831 388 Q CB 2.107 30.917 28.738 0.120 0.000 1.322 388 Q HN 1.139 nan 8.270 nan 0.000 0.419 389 A N 4.150 127.014 122.820 0.073 0.000 2.274 389 A HA 0.662 4.980 4.320 -0.003 0.000 0.309 389 A C -1.153 176.480 177.584 0.083 0.000 1.226 389 A CA -0.351 51.726 52.037 0.066 0.000 0.853 389 A CB 0.293 19.319 19.000 0.044 0.000 1.146 389 A HN 0.624 nan 8.150 nan 0.000 0.518 390 L N 1.791 123.081 121.223 0.112 0.000 2.313 390 L HA 0.411 4.749 4.340 -0.003 0.000 0.268 390 L C 0.282 177.229 176.870 0.128 0.000 1.010 390 L CA -0.360 54.581 54.840 0.167 0.000 0.814 390 L CB 1.583 43.819 42.059 0.294 0.000 1.304 390 L HN 0.735 nan 8.230 nan 0.000 0.441 391 N N -0.130 118.639 118.700 0.116 0.000 2.589 391 N HA 0.301 5.039 4.740 -0.003 0.000 0.232 391 N C -0.564 174.826 175.510 -0.200 0.000 1.015 391 N CA -0.342 52.696 53.050 -0.019 0.000 0.931 391 N CB 0.810 39.278 38.487 -0.031 0.000 1.150 391 N HN 0.736 nan 8.380 nan 0.000 0.512 392 T N -1.047 113.382 114.554 -0.209 0.000 2.788 392 T HA 0.093 4.442 4.350 -0.003 0.000 0.287 392 T C 1.329 175.821 174.700 -0.347 0.000 1.007 392 T CA -0.467 61.398 62.100 -0.392 0.000 1.005 392 T CB 1.152 69.921 68.868 -0.165 0.000 1.012 392 T HN 0.295 nan 8.240 nan 0.000 0.530 393 K N 0.093 120.279 120.400 -0.356 0.000 2.360 393 K HA -0.123 4.195 4.320 -0.003 0.000 0.201 393 K C 1.288 177.804 176.600 -0.140 0.000 1.046 393 K CA 1.534 57.687 56.287 -0.224 0.000 0.940 393 K CB -0.408 31.990 32.500 -0.170 0.000 0.748 393 K HN 0.602 nan 8.250 nan 0.000 0.465 394 D N -0.584 119.743 120.400 -0.123 0.000 2.348 394 D HA 0.060 4.699 4.640 -0.003 0.000 0.211 394 D C 0.767 177.025 176.300 -0.072 0.000 0.998 394 D CA 1.033 54.985 54.000 -0.080 0.000 0.873 394 D CB 0.334 41.097 40.800 -0.062 0.000 0.925 394 D HN 0.429 nan 8.370 nan 0.000 0.524 395 G N 0.697 109.445 108.800 -0.087 0.000 2.160 395 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.244 395 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.244 395 G C 0.243 175.113 174.900 -0.050 0.000 1.022 395 G CA 0.306 45.366 45.100 -0.068 0.000 0.741 395 G HN 0.631 nan 8.290 nan 0.000 0.508 396 A N -1.316 121.473 122.820 -0.051 0.000 2.469 396 A HA 1.006 5.324 4.320 -0.003 0.000 0.299 396 A C 0.181 177.751 177.584 -0.023 0.000 1.098 396 A CA -0.060 51.958 52.037 -0.031 0.000 0.737 396 A CB 1.966 20.951 19.000 -0.027 0.000 1.312 396 A HN 1.879 nan 8.150 nan 0.000 0.414 397 V N -0.341 119.569 119.914 -0.007 0.000 2.539 397 V HA 0.796 4.914 4.120 -0.003 0.000 0.292 397 V C -0.142 175.965 176.094 0.022 0.000 1.045 397 V CA -0.607 61.700 62.300 0.011 0.000 0.945 397 V CB 1.231 33.063 31.823 0.015 0.000 0.993 397 V HN 1.021 nan 8.190 nan 0.000 0.464 398 M N 5.212 124.841 119.600 0.048 0.000 2.253 398 M HA 0.661 5.139 4.480 -0.003 0.000 0.314 398 M C -1.729 174.609 176.300 0.064 0.000 1.019 398 M CA -0.573 54.761 55.300 0.055 0.000 0.932 398 M CB 1.952 34.602 32.600 0.082 0.000 1.606 398 M HN 0.646 nan 8.290 nan 0.000 0.430 399 V N 6.357 126.297 119.914 0.043 0.000 2.370 399 V HA 0.427 4.545 4.120 -0.003 0.000 0.279 399 V C -0.206 175.907 176.094 0.031 0.000 1.029 399 V CA -0.377 61.949 62.300 0.042 0.000 0.870 399 V CB 1.554 33.391 31.823 0.023 0.000 0.984 399 V HN 0.952 nan 8.190 nan 0.000 0.451 400 M N 3.669 123.298 119.600 0.049 0.000 2.363 400 M HA 0.505 4.983 4.480 -0.003 0.000 0.343 400 M C -0.028 176.260 176.300 -0.019 0.000 1.165 400 M CA 0.172 55.464 55.300 -0.012 0.000 1.046 400 M CB 1.991 34.598 32.600 0.012 0.000 1.648 400 M HN 0.650 nan 8.290 nan 0.000 0.452 401 S N 1.761 117.359 115.700 -0.171 0.000 2.536 401 S HA 0.720 5.188 4.470 -0.003 0.000 0.298 401 S C -1.909 172.497 174.600 -0.324 0.000 1.083 401 S CA -0.531 57.613 58.200 -0.093 0.000 0.995 401 S CB 0.843 64.020 63.200 -0.039 0.000 1.058 401 S HN 0.511 nan 8.310 nan 0.000 0.488 402 Y N 1.385 121.711 120.300 0.044 0.000 2.333 402 Y HA 0.566 5.114 4.550 -0.003 0.000 0.324 402 Y C 0.808 176.742 175.900 0.057 0.000 1.033 402 Y CA -0.720 57.413 58.100 0.056 0.000 1.224 402 Y CB 2.070 40.565 38.460 0.060 0.000 1.120 402 Y HN 0.834 nan 8.280 nan 0.000 0.457 403 G N 1.722 110.611 108.800 0.148 0.000 5.021 403 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.254 403 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.254 403 G C 0.138 175.096 174.900 0.096 0.000 0.932 403 G CA -0.450 44.721 45.100 0.119 0.000 0.743 403 G HN 0.529 nan 8.290 nan 0.000 0.441 404 N N -0.263 118.499 118.700 0.104 0.000 2.235 404 N HA 0.191 4.929 4.740 -0.003 0.000 0.209 404 N C 0.007 175.567 175.510 0.084 0.000 1.122 404 N CA -0.037 53.063 53.050 0.083 0.000 0.845 404 N CB 0.839 39.373 38.487 0.079 0.000 1.004 404 N HN 0.092 nan 8.380 nan 0.000 0.499 405 S N -0.757 115.001 115.700 0.096 0.000 2.570 405 S HA 0.390 4.859 4.470 -0.003 0.000 0.270 405 S C -0.817 173.832 174.600 0.082 0.000 1.149 405 S CA -0.561 57.690 58.200 0.085 0.000 0.837 405 S CB 1.266 64.524 63.200 0.097 0.000 1.124 405 S HN 0.186 nan 8.310 nan 0.000 0.465 406 E N 0.552 120.791 120.200 0.064 0.000 2.641 406 E HA 0.205 4.553 4.350 -0.003 0.000 0.224 406 E C -0.506 176.121 176.600 0.045 0.000 0.951 406 E CA -0.044 56.389 56.400 0.054 0.000 1.102 406 E CB 0.935 30.660 29.700 0.042 0.000 1.091 406 E HN 0.587 nan 8.360 nan 0.000 0.507 407 E N 1.616 121.846 120.200 0.050 0.000 2.222 407 E HA 0.002 4.350 4.350 -0.003 0.000 0.267 407 E C 0.255 176.887 176.600 0.053 0.000 0.963 407 E CA -0.272 56.154 56.400 0.043 0.000 0.837 407 E CB 1.128 30.851 29.700 0.037 0.000 1.183 407 E HN 0.052 nan 8.360 nan 0.000 0.403 408 D N 0.675 121.101 120.400 0.042 0.000 4.399 408 D HA -0.278 4.360 4.640 -0.003 0.000 0.192 408 D C 0.188 176.531 176.300 0.070 0.000 1.389 408 D CA 1.762 55.788 54.000 0.044 0.000 0.883 408 D CB -0.145 40.674 40.800 0.031 0.000 0.872 408 D HN 0.153 nan 8.370 nan 0.000 0.589 409 S N -1.272 114.492 115.700 0.106 0.000 2.704 409 S HA 0.422 4.890 4.470 -0.003 0.000 0.296 409 S C -0.846 173.877 174.600 0.204 0.000 1.138 409 S CA -0.953 57.356 58.200 0.183 0.000 0.875 409 S CB 2.240 65.606 63.200 0.278 0.000 1.151 409 S HN 0.053 nan 8.310 nan 0.000 0.500 410 Q N 1.959 121.912 119.800 0.255 0.000 2.296 410 Q HA 0.389 4.728 4.340 -0.003 0.000 0.257 410 Q C -0.159 175.933 176.000 0.153 0.000 0.942 410 Q CA -0.088 55.846 55.803 0.218 0.000 0.939 410 Q CB 0.655 29.565 28.738 0.287 0.000 1.198 410 Q HN 0.586 nan 8.270 nan 0.000 0.429 411 E N 1.475 121.735 120.200 0.100 0.000 2.410 411 E HA 0.089 4.437 4.350 -0.003 0.000 0.255 411 E C -0.214 176.327 176.600 -0.099 0.000 1.194 411 E CA -0.164 56.242 56.400 0.011 0.000 0.955 411 E CB 0.573 30.286 29.700 0.022 0.000 0.988 411 E HN 0.483 nan 8.360 nan 0.000 0.461 412 H N -0.700 118.197 119.070 -0.288 0.000 2.505 412 H HA 0.323 4.878 4.556 -0.003 0.000 0.358 412 H C -0.092 175.178 175.328 -0.096 0.000 1.304 412 H CA -0.644 55.202 56.048 -0.338 0.000 1.393 412 H CB 1.290 30.850 29.762 -0.335 0.000 1.591 412 H HN 0.475 nan 8.280 nan 0.000 0.595 413 T N -2.423 112.226 114.554 0.158 0.000 2.900 413 T HA 0.339 4.688 4.350 -0.003 0.000 0.303 413 T C 0.707 175.569 174.700 0.269 0.000 1.142 413 T CA -0.752 61.448 62.100 0.166 0.000 1.007 413 T CB 1.523 70.469 68.868 0.129 0.000 1.156 413 T HN 0.669 nan 8.240 nan 0.000 0.490 414 G N 0.297 109.237 108.800 0.233 0.000 3.371 414 G HA2 0.317 4.276 3.960 -0.003 0.000 0.248 414 G HA3 0.317 4.276 3.960 -0.003 0.000 0.248 414 G C 0.463 175.450 174.900 0.146 0.000 1.161 414 G CA -0.177 45.073 45.100 0.251 0.000 0.796 414 G HN 0.871 nan 8.290 nan 0.000 0.539 415 S N 0.500 116.318 115.700 0.195 0.000 2.572 415 S HA 0.213 4.682 4.470 -0.003 0.000 0.279 415 S C 0.892 175.621 174.600 0.214 0.000 1.341 415 S CA -0.559 57.733 58.200 0.153 0.000 1.043 415 S CB 0.435 63.719 63.200 0.140 0.000 0.887 415 S HN 0.608 nan 8.310 nan 0.000 0.516 416 Q N 2.741 122.625 119.800 0.140 0.000 2.392 416 Q HA 0.434 4.773 4.340 -0.003 0.000 0.262 416 Q C -0.518 175.628 176.000 0.243 0.000 1.003 416 Q CA -0.411 55.507 55.803 0.192 0.000 0.888 416 Q CB 0.171 28.995 28.738 0.144 0.000 1.260 416 Q HN 0.542 nan 8.270 nan 0.000 0.435 417 L N -1.822 119.590 121.223 0.315 0.000 2.359 417 L HA 0.599 4.937 4.340 -0.003 0.000 0.256 417 L C -0.356 176.563 176.870 0.082 0.000 1.026 417 L CA -1.397 53.559 54.840 0.194 0.000 0.828 417 L CB 1.594 43.769 42.059 0.193 0.000 1.406 417 L HN 0.697 nan 8.230 nan 0.000 0.413 418 R N 1.271 121.775 120.500 0.007 0.000 2.640 418 R HA 0.416 4.754 4.340 -0.003 0.000 0.270 418 R C -1.127 175.053 176.300 -0.199 0.000 1.024 418 R CA 0.176 56.238 56.100 -0.063 0.000 1.085 418 R CB 0.287 30.563 30.300 -0.040 0.000 0.963 418 R HN 0.901 nan 8.270 nan 0.000 0.426 419 I N 2.791 123.230 120.570 -0.217 0.000 2.571 419 I HA 0.487 4.655 4.170 -0.003 0.000 0.289 419 I C -1.482 174.543 176.117 -0.155 0.000 1.115 419 I CA -0.415 60.700 61.300 -0.308 0.000 1.045 419 I CB 1.896 39.591 38.000 -0.508 0.000 1.238 419 I HN 0.783 nan 8.210 nan 0.000 0.424 420 A N 5.607 128.349 122.820 -0.129 0.000 2.423 420 A HA 1.030 5.348 4.320 -0.003 0.000 0.304 420 A C -1.190 176.367 177.584 -0.045 0.000 1.104 420 A CA -0.192 51.809 52.037 -0.061 0.000 0.757 420 A CB 1.840 20.813 19.000 -0.044 0.000 1.313 420 A HN 1.150 nan 8.150 nan 0.000 0.423 421 A N -0.171 122.653 122.820 0.006 0.000 2.612 421 A HA 0.726 5.044 4.320 -0.003 0.000 0.293 421 A C -1.812 175.838 177.584 0.110 0.000 1.075 421 A CA -0.358 51.700 52.037 0.034 0.000 0.680 421 A CB 1.090 20.095 19.000 0.008 0.000 1.279 421 A HN 1.999 nan 8.150 nan 0.000 0.411 422 Y N 0.441 120.727 120.300 -0.024 0.000 2.401 422 Y HA 0.598 5.146 4.550 -0.003 0.000 0.330 422 Y C 0.135 176.023 175.900 -0.020 0.000 1.071 422 Y CA 0.641 58.730 58.100 -0.018 0.000 1.049 422 Y CB 1.490 39.940 38.460 -0.016 0.000 1.239 422 Y HN 2.352 nan 8.280 nan 0.000 0.437 423 G N 5.054 113.420 108.800 -0.724 0.000 2.343 423 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.562 423 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.562 423 G C -3.272 171.449 174.900 -0.299 0.000 1.269 423 G CA -0.854 43.897 45.100 -0.582 0.000 1.011 423 G HN 0.517 nan 8.290 nan 0.000 0.498 424 P HA 0.216 nan 4.420 nan 0.000 0.267 424 P C 0.007 177.260 177.300 -0.079 0.000 1.209 424 P CA 1.008 63.993 63.100 -0.193 0.000 0.763 424 P CB 0.095 31.718 31.700 -0.127 0.000 0.816 425 H N 1.185 120.212 119.070 -0.072 0.000 3.151 425 H HA -0.155 4.399 4.556 -0.003 0.000 0.230 425 H C 1.234 176.539 175.328 -0.038 0.000 1.186 425 H CA 0.862 56.883 56.048 -0.044 0.000 1.124 425 H CB -2.004 27.739 29.762 -0.032 0.000 1.208 425 H HN 0.599 nan 8.280 nan 0.000 0.318 426 A N 0.727 123.546 122.820 -0.001 0.000 2.066 426 A HA 0.236 4.554 4.320 -0.003 0.000 0.218 426 A C 2.510 180.101 177.584 0.013 0.000 1.157 426 A CA 1.525 53.561 52.037 -0.002 0.000 0.670 426 A CB -0.404 18.570 19.000 -0.045 0.000 0.804 426 A HN 0.542 nan 8.150 nan 0.000 0.453 427 A N 0.709 123.531 122.820 0.004 0.000 2.076 427 A HA -0.190 4.129 4.320 -0.003 0.000 0.220 427 A C 1.615 179.223 177.584 0.041 0.000 1.160 427 A CA 1.496 53.541 52.037 0.014 0.000 0.653 427 A CB -0.604 18.397 19.000 0.001 0.000 0.801 427 A HN 0.595 nan 8.150 nan 0.000 0.455 428 N N 0.071 118.809 118.700 0.064 0.000 2.571 428 N HA -0.055 4.683 4.740 -0.003 0.000 0.189 428 N C 1.335 176.889 175.510 0.074 0.000 1.154 428 N CA 1.359 54.455 53.050 0.077 0.000 0.907 428 N CB 0.282 38.828 38.487 0.098 0.000 0.977 428 N HN 0.612 nan 8.380 nan 0.000 0.449 429 V N -2.931 117.015 119.914 0.054 0.000 3.643 429 V HA 0.218 4.336 4.120 -0.003 0.000 0.280 429 V C 0.795 176.912 176.094 0.039 0.000 1.351 429 V CA -0.122 62.205 62.300 0.044 0.000 1.073 429 V CB -0.127 31.700 31.823 0.008 0.000 0.863 429 V HN -0.229 nan 8.190 nan 0.000 0.436 430 V N 2.604 122.541 119.914 0.039 0.000 2.775 430 V HA 0.757 4.876 4.120 -0.003 0.000 0.299 430 V C 1.183 177.305 176.094 0.048 0.000 1.062 430 V CA 0.721 63.042 62.300 0.036 0.000 1.063 430 V CB -0.135 31.706 31.823 0.030 0.000 0.994 430 V HN 1.070 nan 8.190 nan 0.000 0.483 431 G N 2.932 111.760 108.800 0.047 0.000 2.725 431 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.220 431 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.220 431 G C -0.927 174.018 174.900 0.074 0.000 1.357 431 G CA -0.145 44.987 45.100 0.055 0.000 0.866 431 G HN 1.156 nan 8.290 nan 0.000 0.548 432 L N 1.259 122.530 121.223 0.079 0.000 2.349 432 L HA 0.778 5.116 4.340 -0.003 0.000 0.275 432 L C 1.049 177.990 176.870 0.119 0.000 1.115 432 L CA 1.187 56.090 54.840 0.104 0.000 0.820 432 L CB 1.213 43.327 42.059 0.090 0.000 1.135 432 L HN 1.679 nan 8.230 nan 0.000 0.445 433 T N 0.253 114.905 114.554 0.164 0.000 2.792 433 T HA 0.469 4.818 4.350 -0.003 0.000 0.303 433 T C -1.048 173.766 174.700 0.190 0.000 1.310 433 T CA -0.924 61.279 62.100 0.172 0.000 1.007 433 T CB 1.161 70.143 68.868 0.191 0.000 1.335 433 T HN 0.609 nan 8.240 nan 0.000 0.504 434 D N -0.580 119.901 120.400 0.134 0.000 2.217 434 D HA 0.316 4.954 4.640 -0.003 0.000 0.248 434 D C 1.313 177.596 176.300 -0.028 0.000 1.008 434 D CA -0.572 53.444 54.000 0.027 0.000 0.914 434 D CB 1.889 42.695 40.800 0.011 0.000 1.182 434 D HN 0.659 nan 8.370 nan 0.000 0.451 435 Q N 0.240 119.855 119.800 -0.310 0.000 2.152 435 Q HA -0.188 4.150 4.340 -0.003 0.000 0.206 435 Q C 1.553 177.594 176.000 0.069 0.000 0.985 435 Q CA 2.064 57.663 55.803 -0.340 0.000 0.863 435 Q CB -0.039 28.459 28.738 -0.400 0.000 0.904 435 Q HN 0.761 nan 8.270 nan 0.000 0.422 436 T N -2.096 112.482 114.554 0.041 0.000 3.007 436 T HA -0.116 4.232 4.350 -0.003 0.000 0.270 436 T C 1.171 176.065 174.700 0.323 0.000 1.107 436 T CA 1.114 63.301 62.100 0.146 0.000 1.118 436 T CB -0.128 68.787 68.868 0.078 0.000 0.889 436 T HN 0.201 nan 8.240 nan 0.000 0.506 437 D N 0.971 121.534 120.400 0.272 0.000 2.178 437 D HA -0.014 4.624 4.640 -0.003 0.000 0.202 437 D C 1.954 178.447 176.300 0.322 0.000 0.974 437 D CA 0.534 54.721 54.000 0.312 0.000 0.841 437 D CB -0.232 40.698 40.800 0.216 0.000 0.953 437 D HN 0.275 nan 8.370 nan 0.000 0.478 438 L N 0.452 121.864 121.223 0.315 0.000 2.079 438 L HA -0.169 4.170 4.340 -0.003 0.000 0.210 438 L C 2.042 179.064 176.870 0.254 0.000 1.081 438 L CA 1.329 56.339 54.840 0.283 0.000 0.752 438 L CB -0.795 41.469 42.059 0.342 0.000 0.896 438 L HN -0.037 nan 8.230 nan 0.000 0.433 439 F N -1.055 118.968 119.950 0.122 0.000 2.075 439 F HA -0.274 4.251 4.527 -0.003 0.000 0.297 439 F C 2.124 177.833 175.800 -0.153 0.000 1.113 439 F CA 1.716 59.687 58.000 -0.048 0.000 1.218 439 F CB -0.597 38.273 39.000 -0.215 0.000 0.984 439 F HN 0.120 nan 8.300 nan 0.000 0.472 440 Y N 0.566 120.951 120.300 0.141 0.000 2.224 440 Y HA -0.191 4.357 4.550 -0.003 0.000 0.289 440 Y C 2.686 178.529 175.900 -0.094 0.000 1.146 440 Y CA 1.869 59.959 58.100 -0.017 0.000 1.182 440 Y CB -1.358 37.170 38.460 0.115 0.000 0.983 440 Y HN 0.031 nan 8.280 nan 0.000 0.524 441 T N 0.050 114.663 114.554 0.100 0.000 2.746 441 T HA -0.215 4.133 4.350 -0.003 0.000 0.267 441 T C 1.936 176.589 174.700 -0.078 0.000 1.039 441 T CA 1.662 63.776 62.100 0.022 0.000 1.142 441 T CB -0.297 68.615 68.868 0.073 0.000 0.866 441 T HN 0.294 nan 8.240 nan 0.000 0.444 442 M N 0.572 120.116 119.600 -0.093 0.000 2.098 442 M HA -0.025 4.453 4.480 -0.003 0.000 0.262 442 M C 2.481 178.649 176.300 -0.220 0.000 1.072 442 M CA 1.465 56.696 55.300 -0.115 0.000 1.133 442 M CB -0.381 32.190 32.600 -0.048 0.000 1.344 442 M HN 0.108 nan 8.290 nan 0.000 0.414 443 K N 0.850 121.008 120.400 -0.403 0.000 2.044 443 K HA -0.183 4.136 4.320 -0.003 0.000 0.210 443 K C 1.921 178.372 176.600 -0.249 0.000 1.049 443 K CA 1.830 57.859 56.287 -0.430 0.000 0.927 443 K CB -0.168 31.898 32.500 -0.722 0.000 0.713 443 K HN 0.269 nan 8.250 nan 0.000 0.443 444 A N 0.797 123.492 122.820 -0.209 0.000 1.933 444 A HA -0.056 4.262 4.320 -0.003 0.000 0.218 444 A C 2.314 179.729 177.584 -0.282 0.000 1.175 444 A CA 1.762 53.689 52.037 -0.183 0.000 0.628 444 A CB -0.762 18.152 19.000 -0.144 0.000 0.814 444 A HN 0.526 nan 8.150 nan 0.000 0.444 445 A N -0.756 121.858 122.820 -0.344 0.000 1.902 445 A HA -0.009 4.309 4.320 -0.003 0.000 0.217 445 A C 1.930 179.424 177.584 -0.149 0.000 1.181 445 A CA 1.648 53.457 52.037 -0.381 0.000 0.623 445 A CB -0.499 18.371 19.000 -0.217 0.000 0.818 445 A HN 0.419 nan 8.150 nan 0.000 0.443 446 L N -0.932 120.220 121.223 -0.117 0.000 2.465 446 L HA 0.148 4.486 4.340 -0.003 0.000 0.224 446 L C 1.798 178.631 176.870 -0.061 0.000 1.145 446 L CA 1.349 56.148 54.840 -0.068 0.000 0.834 446 L CB -0.815 41.204 42.059 -0.066 0.000 0.944 446 L HN 0.729 nan 8.230 nan 0.000 0.451 447 G N -1.101 107.649 108.800 -0.084 0.000 2.143 447 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.248 447 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.248 447 G C 0.157 175.027 174.900 -0.051 0.000 0.991 447 G CA 0.155 45.221 45.100 -0.056 0.000 0.689 447 G HN 0.176 nan 8.290 nan 0.000 0.522 448 L N 0.465 121.642 121.223 -0.077 0.000 2.499 448 L HA 0.439 4.777 4.340 -0.003 0.000 0.273 448 L C 0.937 177.778 176.870 -0.049 0.000 1.195 448 L CA 0.948 55.745 54.840 -0.071 0.000 0.882 448 L CB 0.534 42.521 42.059 -0.120 0.000 1.133 448 L HN 0.316 nan 8.230 nan 0.000 0.483 449 K N 0.000 120.386 120.400 -0.023 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 449 K CB 0.000 32.503 32.500 0.004 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543