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 1ed9_1_A 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 LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ 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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 P HA 0.222 nan 4.420 nan 0.000 0.252 2 P C 1.019 178.342 177.300 0.037 0.000 1.727 2 P CA -0.310 62.808 63.100 0.030 0.000 1.134 2 P CB 0.405 32.122 31.700 0.028 0.000 1.876 3 E N 2.368 122.583 120.200 0.026 0.000 2.049 3 E HA -0.161 4.189 4.350 -0.001 0.000 0.198 3 E C 0.194 176.815 176.600 0.035 0.000 1.007 3 E CA 0.904 57.314 56.400 0.017 0.000 0.809 3 E CB -0.334 29.363 29.700 -0.005 0.000 0.749 3 E HN 0.393 nan 8.360 nan 0.000 0.450 4 M N 2.460 122.100 119.600 0.066 0.000 2.113 4 M HA 0.358 4.837 4.480 -0.001 0.000 0.352 4 M C -2.362 174.100 176.300 0.270 0.000 1.170 4 M CA -2.295 53.074 55.300 0.115 0.000 1.053 4 M CB 1.617 34.196 32.600 -0.034 0.000 1.601 4 M HN -0.058 nan 8.290 nan 0.000 0.459 5 P HA 0.312 nan 4.420 nan 0.000 0.282 5 P C -0.823 176.562 177.300 0.143 0.000 1.249 5 P CA -0.562 62.620 63.100 0.137 0.000 0.806 5 P CB 1.017 32.763 31.700 0.076 0.000 0.984 6 V N 0.819 120.715 119.914 -0.030 0.000 2.966 6 V HA 0.468 4.588 4.120 -0.001 0.000 0.317 6 V C -0.008 176.087 176.094 0.001 0.000 1.070 6 V CA -1.113 61.114 62.300 -0.122 0.000 1.008 6 V CB 0.747 32.393 31.823 -0.296 0.000 1.070 6 V HN 0.269 nan 8.190 nan 0.000 0.457 7 L N 2.149 123.407 121.223 0.059 0.000 2.315 7 L HA 0.351 4.690 4.340 -0.001 0.000 0.283 7 L C 1.222 178.173 176.870 0.135 0.000 1.089 7 L CA -0.021 54.873 54.840 0.090 0.000 0.833 7 L CB 0.497 42.645 42.059 0.149 0.000 1.170 7 L HN 0.809 nan 8.230 nan 0.000 0.442 8 E N 1.593 121.810 120.200 0.029 0.000 2.072 8 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 8 E C 0.490 177.056 176.600 -0.056 0.000 0.985 8 E CA 0.925 57.339 56.400 0.023 0.000 0.801 8 E CB 0.135 29.825 29.700 -0.017 0.000 0.750 8 E HN 0.501 nan 8.360 nan 0.000 0.452 9 N N -0.610 117.902 118.700 -0.312 0.000 2.697 9 N HA 0.093 4.832 4.740 -0.001 0.000 0.271 9 N C -1.197 173.843 175.510 -0.783 0.000 1.149 9 N CA -0.164 52.485 53.050 -0.669 0.000 0.939 9 N CB 0.811 39.120 38.487 -0.298 0.000 1.534 9 N HN -0.080 nan 8.380 nan 0.000 0.556 10 R N 1.265 120.898 120.500 -1.444 0.000 2.652 10 R HA 0.347 4.687 4.340 -0.001 0.000 0.372 10 R C 0.371 176.406 176.300 -0.441 0.000 1.104 10 R CA -0.376 55.282 56.100 -0.735 0.000 1.072 10 R CB 0.804 30.893 30.300 -0.352 0.000 1.367 10 R HN 0.460 nan 8.270 nan 0.000 0.577 11 A N 1.070 123.641 122.820 -0.416 0.000 2.280 11 A HA 0.601 4.921 4.320 -0.001 0.000 0.268 11 A C 0.335 177.861 177.584 -0.097 0.000 1.111 11 A CA -0.333 51.635 52.037 -0.116 0.000 0.814 11 A CB 0.308 19.270 19.000 -0.062 0.000 1.093 11 A HN 0.356 nan 8.150 nan 0.000 0.498 12 A N -0.176 122.615 122.820 -0.049 0.000 2.511 12 A HA 0.330 4.650 4.320 -0.001 0.000 0.242 12 A C 0.888 178.440 177.584 -0.053 0.000 1.069 12 A CA -0.199 51.810 52.037 -0.045 0.000 0.763 12 A CB 0.105 19.087 19.000 -0.030 0.000 1.001 12 A HN 0.755 nan 8.150 nan 0.000 0.498 13 Q N 1.269 121.037 119.800 -0.053 0.000 2.369 13 Q HA 0.076 4.416 4.340 -0.001 0.000 0.206 13 Q C 1.035 177.011 176.000 -0.039 0.000 0.963 13 Q CA 1.272 57.043 55.803 -0.053 0.000 0.894 13 Q CB 0.186 28.892 28.738 -0.054 0.000 0.965 13 Q HN 0.952 nan 8.270 nan 0.000 0.475 14 G N -0.312 108.469 108.800 -0.033 0.000 2.894 14 G HA2 0.061 4.021 3.960 -0.001 0.000 0.164 14 G HA3 0.061 4.021 3.960 -0.001 0.000 0.164 14 G C -1.512 173.374 174.900 -0.023 0.000 1.180 14 G CA -0.452 44.632 45.100 -0.027 0.000 0.997 14 G HN 0.041 nan 8.290 nan 0.000 0.572 15 D N 1.454 121.841 120.400 -0.020 0.000 2.336 15 D HA 0.132 4.772 4.640 -0.001 0.000 0.249 15 D C 2.059 178.349 176.300 -0.018 0.000 1.213 15 D CA -0.498 53.491 54.000 -0.019 0.000 0.870 15 D CB 0.754 41.544 40.800 -0.016 0.000 1.076 15 D HN 0.446 nan 8.370 nan 0.000 0.483 16 I N 1.664 122.223 120.570 -0.018 0.000 2.530 16 I HA -0.217 3.953 4.170 -0.001 0.000 0.257 16 I C 1.488 177.596 176.117 -0.014 0.000 1.179 16 I CA 1.527 62.817 61.300 -0.017 0.000 1.440 16 I CB -0.625 37.364 38.000 -0.018 0.000 1.087 16 I HN 0.336 nan 8.210 nan 0.000 0.440 17 T N -1.273 113.272 114.554 -0.014 0.000 3.081 17 T HA 0.489 4.839 4.350 -0.001 0.000 0.255 17 T C 0.823 175.516 174.700 -0.011 0.000 1.113 17 T CA 0.171 62.264 62.100 -0.012 0.000 1.082 17 T CB -0.185 68.676 68.868 -0.012 0.000 0.939 17 T HN 0.460 nan 8.240 nan 0.000 0.506 18 A N 2.096 124.909 122.820 -0.012 0.000 2.281 18 A HA 0.739 5.059 4.320 -0.001 0.000 0.329 18 A C -2.704 174.873 177.584 -0.012 0.000 1.122 18 A CA -2.190 49.840 52.037 -0.012 0.000 0.850 18 A CB 0.331 19.324 19.000 -0.012 0.000 1.207 18 A HN 0.229 nan 8.150 nan 0.000 0.495 19 P HA 0.306 nan 4.420 nan 0.000 0.267 19 P C 0.926 178.219 177.300 -0.012 0.000 1.209 19 P CA 1.689 64.783 63.100 -0.010 0.000 0.763 19 P CB 0.651 32.345 31.700 -0.009 0.000 0.816 20 G N 3.027 111.820 108.800 -0.012 0.000 2.234 20 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 20 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 20 G C 1.260 176.149 174.900 -0.018 0.000 0.987 20 G CA 0.323 45.414 45.100 -0.015 0.000 0.625 20 G HN 0.738 nan 8.290 nan 0.000 0.532 21 G N 0.335 109.124 108.800 -0.017 0.000 2.484 21 G HA2 0.324 4.283 3.960 -0.001 0.000 0.218 21 G HA3 0.324 4.283 3.960 -0.001 0.000 0.218 21 G C 1.596 176.482 174.900 -0.022 0.000 1.130 21 G CA 1.900 46.988 45.100 -0.020 0.000 0.784 21 G HN 1.594 nan 8.290 nan 0.000 0.543 22 A N -0.015 122.793 122.820 -0.019 0.000 2.275 22 A HA 0.388 4.708 4.320 -0.001 0.000 0.212 22 A C 1.278 178.849 177.584 -0.021 0.000 1.201 22 A CA -0.446 51.579 52.037 -0.019 0.000 0.843 22 A CB -0.003 18.988 19.000 -0.014 0.000 0.873 22 A HN 0.300 nan 8.150 nan 0.000 0.492 23 R N 0.047 120.533 120.500 -0.024 0.000 2.570 23 R HA 0.198 4.538 4.340 -0.001 0.000 0.277 23 R C 0.634 176.911 176.300 -0.040 0.000 1.039 23 R CA 0.108 56.192 56.100 -0.027 0.000 1.065 23 R CB 0.394 30.678 30.300 -0.027 0.000 0.964 23 R HN 0.369 nan 8.270 nan 0.000 0.428 24 R N 1.907 122.382 120.500 -0.041 0.000 2.290 24 R HA 0.192 4.531 4.340 -0.001 0.000 0.197 24 R C 0.219 176.471 176.300 -0.079 0.000 0.913 24 R CA 0.239 56.299 56.100 -0.067 0.000 1.040 24 R CB 0.330 30.601 30.300 -0.049 0.000 0.992 24 R HN 0.377 nan 8.270 nan 0.000 0.500 25 L N 0.230 121.421 121.223 -0.052 0.000 2.352 25 L HA 0.296 4.636 4.340 -0.001 0.000 0.269 25 L C 1.096 177.938 176.870 -0.046 0.000 1.034 25 L CA -0.307 54.504 54.840 -0.049 0.000 0.806 25 L CB 1.879 43.921 42.059 -0.029 0.000 1.244 25 L HN 0.055 nan 8.230 nan 0.000 0.447 26 T N -2.975 111.552 114.554 -0.045 0.000 3.040 26 T HA 0.496 4.846 4.350 -0.001 0.000 0.266 26 T C 0.350 175.033 174.700 -0.028 0.000 1.005 26 T CA 0.131 62.208 62.100 -0.038 0.000 0.906 26 T CB 0.640 69.482 68.868 -0.044 0.000 1.082 26 T HN 0.830 nan 8.240 nan 0.000 0.531 27 G N 0.525 109.311 108.800 -0.024 0.000 2.340 27 G HA2 0.389 4.348 3.960 -0.001 0.000 0.299 27 G HA3 0.389 4.348 3.960 -0.001 0.000 0.299 27 G C -2.160 172.732 174.900 -0.014 0.000 1.291 27 G CA -0.793 44.296 45.100 -0.017 0.000 0.841 27 G HN 0.208 nan 8.290 nan 0.000 0.500 28 D N -0.336 120.058 120.400 -0.010 0.000 2.389 28 D HA 0.386 5.026 4.640 -0.001 0.000 0.247 28 D C 0.990 177.287 176.300 -0.005 0.000 1.128 28 D CA 0.065 54.061 54.000 -0.007 0.000 0.884 28 D CB 0.882 41.679 40.800 -0.005 0.000 1.194 28 D HN 0.195 nan 8.370 nan 0.000 0.441 29 Q N 2.200 121.999 119.800 -0.002 0.000 2.247 29 Q HA 0.038 4.378 4.340 -0.001 0.000 0.204 29 Q C 1.372 177.375 176.000 0.004 0.000 0.872 29 Q CA 0.112 55.916 55.803 0.001 0.000 0.951 29 Q CB 0.574 29.314 28.738 0.003 0.000 1.099 29 Q HN 0.580 nan 8.270 nan 0.000 0.501 30 T N 1.233 115.788 114.554 0.002 0.000 2.607 30 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 30 T C 1.905 176.606 174.700 0.002 0.000 1.049 30 T CA 1.825 63.927 62.100 0.002 0.000 1.162 30 T CB -0.141 68.727 68.868 0.001 0.000 0.863 30 T HN 0.424 nan 8.240 nan 0.000 0.424 31 A N 1.420 124.240 122.820 0.001 0.000 1.933 31 A HA 0.151 4.470 4.320 -0.001 0.000 0.218 31 A C 2.641 180.228 177.584 0.005 0.000 1.175 31 A CA 1.880 53.918 52.037 0.002 0.000 0.628 31 A CB -1.083 17.918 19.000 0.000 0.000 0.814 31 A HN 0.540 nan 8.150 nan 0.000 0.444 32 A N -0.918 121.906 122.820 0.008 0.000 1.930 32 A HA 0.053 4.373 4.320 -0.001 0.000 0.217 32 A C 2.051 179.648 177.584 0.021 0.000 1.175 32 A CA 1.548 53.595 52.037 0.016 0.000 0.627 32 A CB -0.458 18.552 19.000 0.016 0.000 0.815 32 A HN 0.407 nan 8.150 nan 0.000 0.443 33 L N -0.407 120.826 121.223 0.016 0.000 2.056 33 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 33 L C 2.634 179.508 176.870 0.006 0.000 1.078 33 L CA 1.506 56.356 54.840 0.016 0.000 0.749 33 L CB -0.463 41.604 42.059 0.013 0.000 0.901 33 L HN 0.305 nan 8.230 nan 0.000 0.433 34 R N -0.487 120.014 120.500 0.002 0.000 2.091 34 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 34 R C 1.721 178.017 176.300 -0.007 0.000 1.136 34 R CA 1.630 57.727 56.100 -0.005 0.000 0.959 34 R CB -0.545 29.753 30.300 -0.004 0.000 0.856 34 R HN 0.351 nan 8.270 nan 0.000 0.437 35 D N -0.205 120.195 120.400 0.001 0.000 2.263 35 D HA -0.055 4.585 4.640 -0.001 0.000 0.208 35 D C 1.323 177.624 176.300 0.001 0.000 0.971 35 D CA 1.014 55.015 54.000 0.002 0.000 0.867 35 D CB 0.057 40.865 40.800 0.013 0.000 0.929 35 D HN 0.038 nan 8.370 nan 0.000 0.492 36 S N -0.590 115.113 115.700 0.006 0.000 2.558 36 S HA 0.151 4.620 4.470 -0.001 0.000 0.217 36 S C 0.782 175.357 174.600 -0.042 0.000 0.975 36 S CA -0.129 58.071 58.200 -0.001 0.000 0.912 36 S CB 0.424 63.643 63.200 0.032 0.000 0.776 36 S HN 0.188 nan 8.310 nan 0.000 0.526 37 L N 2.099 123.298 121.223 -0.040 0.000 2.260 37 L HA 0.505 4.845 4.340 -0.001 0.000 0.289 37 L C 0.064 176.892 176.870 -0.070 0.000 1.057 37 L CA -0.300 54.506 54.840 -0.057 0.000 0.811 37 L CB 1.195 43.227 42.059 -0.045 0.000 1.184 37 L HN 0.012 nan 8.230 nan 0.000 0.429 38 S N 1.200 116.844 115.700 -0.094 0.000 2.548 38 S HA 0.333 4.803 4.470 -0.001 0.000 0.276 38 S C -0.276 174.242 174.600 -0.137 0.000 1.129 38 S CA -0.815 57.330 58.200 -0.093 0.000 0.931 38 S CB 1.456 64.609 63.200 -0.079 0.000 1.068 38 S HN 0.698 nan 8.310 nan 0.000 0.480 39 D N 2.519 122.833 120.400 -0.144 0.000 2.427 39 D HA 0.229 4.869 4.640 -0.001 0.000 0.224 39 D C 0.183 176.446 176.300 -0.062 0.000 1.157 39 D CA -0.354 53.497 54.000 -0.248 0.000 0.828 39 D CB -0.043 40.616 40.800 -0.235 0.000 0.974 39 D HN 0.209 nan 8.370 nan 0.000 0.498 40 K N 1.295 121.696 120.400 0.002 0.000 2.336 40 K HA 0.267 4.586 4.320 -0.001 0.000 0.262 40 K C -2.335 174.354 176.600 0.148 0.000 0.992 40 K CA -1.291 55.027 56.287 0.051 0.000 0.927 40 K CB 0.136 32.642 32.500 0.009 0.000 0.956 40 K HN 0.006 nan 8.250 nan 0.000 0.495 41 P HA 0.079 nan 4.420 nan 0.000 0.272 41 P C -1.476 175.807 177.300 -0.029 0.000 1.223 41 P CA -0.192 62.918 63.100 0.017 0.000 0.784 41 P CB 0.959 32.649 31.700 -0.016 0.000 0.923 42 A N 2.136 124.888 122.820 -0.113 0.000 2.301 42 A HA 0.295 4.615 4.320 -0.001 0.000 0.312 42 A C 1.185 178.702 177.584 -0.111 0.000 1.182 42 A CA -0.355 51.615 52.037 -0.111 0.000 0.826 42 A CB 0.338 19.252 19.000 -0.143 0.000 1.134 42 A HN 0.580 nan 8.150 nan 0.000 0.501 43 K N 1.611 121.949 120.400 -0.105 0.000 2.211 43 K HA 0.036 4.356 4.320 -0.001 0.000 0.201 43 K C -0.033 176.462 176.600 -0.175 0.000 1.052 43 K CA 0.917 57.143 56.287 -0.101 0.000 0.973 43 K CB 0.060 32.517 32.500 -0.071 0.000 0.766 43 K HN 0.790 nan 8.250 nan 0.000 0.466 44 N N 0.057 118.609 118.700 -0.247 0.000 2.357 44 N HA 0.341 5.080 4.740 -0.001 0.000 0.284 44 N C -1.280 174.057 175.510 -0.290 0.000 1.236 44 N CA -0.537 52.230 53.050 -0.471 0.000 0.774 44 N CB 2.066 39.996 38.487 -0.928 0.000 1.534 44 N HN -0.037 nan 8.380 nan 0.000 0.478 45 I N 1.546 121.951 120.570 -0.276 0.000 2.499 45 I HA 0.427 4.596 4.170 -0.001 0.000 0.288 45 I C -0.658 175.375 176.117 -0.139 0.000 1.048 45 I CA -0.537 60.699 61.300 -0.106 0.000 1.062 45 I CB 1.964 39.996 38.000 0.054 0.000 1.238 45 I HN 0.286 nan 8.210 nan 0.000 0.426 46 I N 7.020 127.548 120.570 -0.071 0.000 2.390 46 I HA 0.281 4.451 4.170 -0.001 0.000 0.283 46 I C -0.831 175.224 176.117 -0.103 0.000 1.016 46 I CA -0.675 60.584 61.300 -0.068 0.000 1.151 46 I CB 1.734 39.765 38.000 0.052 0.000 1.293 46 I HN 0.309 nan 8.210 nan 0.000 0.458 47 L N 8.586 129.697 121.223 -0.187 0.000 2.265 47 L HA 0.523 4.863 4.340 -0.001 0.000 0.289 47 L C -1.091 175.681 176.870 -0.164 0.000 1.033 47 L CA -0.117 54.627 54.840 -0.159 0.000 0.814 47 L CB 0.915 42.908 42.059 -0.110 0.000 1.203 47 L HN 0.427 nan 8.230 nan 0.000 0.423 48 L N 6.878 128.002 121.223 -0.166 0.000 2.316 48 L HA 0.513 4.853 4.340 -0.001 0.000 0.280 48 L C -0.680 176.070 176.870 -0.201 0.000 1.006 48 L CA -0.157 54.588 54.840 -0.159 0.000 0.836 48 L CB 1.401 43.378 42.059 -0.136 0.000 1.221 48 L HN 0.412 nan 8.230 nan 0.000 0.418 49 I N 2.668 123.126 120.570 -0.187 0.000 2.339 49 I HA 0.426 4.595 4.170 -0.001 0.000 0.290 49 I C 0.727 176.758 176.117 -0.143 0.000 0.994 49 I CA -0.405 60.769 61.300 -0.209 0.000 1.191 49 I CB 1.517 39.404 38.000 -0.187 0.000 1.343 49 I HN 0.604 nan 8.210 nan 0.000 0.458 50 G N 5.036 113.739 108.800 -0.162 0.000 2.377 50 G HA2 0.148 4.108 3.960 -0.001 0.000 0.316 50 G HA3 0.148 4.108 3.960 -0.001 0.000 0.316 50 G C -0.225 174.596 174.900 -0.132 0.000 1.115 50 G CA -0.363 44.655 45.100 -0.137 0.000 0.952 50 G HN 0.608 nan 8.290 nan 0.000 0.441 51 D N 2.098 122.444 120.400 -0.090 0.000 2.434 51 D HA 0.264 4.903 4.640 -0.001 0.000 0.252 51 D C 1.466 177.689 176.300 -0.129 0.000 1.185 51 D CA 1.486 55.422 54.000 -0.107 0.000 0.886 51 D CB 0.809 41.613 40.800 0.006 0.000 1.148 51 D HN 0.788 nan 8.370 nan 0.000 0.483 52 G N 4.217 112.816 108.800 -0.334 0.000 2.168 52 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.257 52 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.257 52 G C 0.674 175.546 174.900 -0.048 0.000 0.997 52 G CA 0.481 45.491 45.100 -0.150 0.000 0.708 52 G HN 0.590 nan 8.290 nan 0.000 0.520 53 M N 1.974 121.511 119.600 -0.105 0.000 3.422 53 M HA 0.463 4.942 4.480 -0.001 0.000 0.248 53 M C 1.108 177.378 176.300 -0.050 0.000 1.433 53 M CA 0.407 55.663 55.300 -0.073 0.000 1.592 53 M CB -0.658 31.878 32.600 -0.107 0.000 1.078 53 M HN 0.262 nan 8.290 nan 0.000 0.578 54 G N 1.062 109.862 108.800 -0.001 0.000 2.621 54 G HA2 0.071 4.031 3.960 -0.001 0.000 0.271 54 G HA3 0.071 4.031 3.960 -0.001 0.000 0.271 54 G C 0.334 175.255 174.900 0.035 0.000 1.236 54 G CA -0.432 44.689 45.100 0.034 0.000 0.958 54 G HN 0.655 nan 8.290 nan 0.000 0.512 55 D N -0.634 119.797 120.400 0.051 0.000 2.158 55 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 55 D C 2.436 178.765 176.300 0.049 0.000 0.995 55 D CA 1.771 55.801 54.000 0.049 0.000 0.846 55 D CB 0.092 40.925 40.800 0.055 0.000 0.941 55 D HN 0.299 nan 8.370 nan 0.000 0.456 56 S N 0.325 116.054 115.700 0.048 0.000 2.368 56 S HA -0.168 4.302 4.470 -0.001 0.000 0.224 56 S C 1.775 176.394 174.600 0.033 0.000 1.029 56 S CA 1.153 59.374 58.200 0.035 0.000 0.988 56 S CB 0.076 63.292 63.200 0.027 0.000 0.838 56 S HN 0.067 nan 8.310 nan 0.000 0.462 57 E N 1.030 121.249 120.200 0.031 0.000 2.106 57 E HA 0.016 4.366 4.350 -0.001 0.000 0.192 57 E C 1.862 178.495 176.600 0.055 0.000 0.984 57 E CA 1.011 57.426 56.400 0.025 0.000 0.806 57 E CB -0.239 29.462 29.700 0.003 0.000 0.750 57 E HN 0.582 nan 8.360 nan 0.000 0.458 58 I N 0.280 120.887 120.570 0.062 0.000 2.233 58 I HA -0.242 3.928 4.170 -0.001 0.000 0.243 58 I C 1.995 178.220 176.117 0.181 0.000 1.093 58 I CA 1.255 62.630 61.300 0.124 0.000 1.380 58 I CB -0.414 37.641 38.000 0.090 0.000 1.067 58 I HN 0.110 nan 8.210 nan 0.000 0.413 59 T N 1.011 115.629 114.554 0.106 0.000 2.684 59 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 59 T C 2.087 176.835 174.700 0.080 0.000 1.036 59 T CA 1.569 63.715 62.100 0.078 0.000 1.148 59 T CB -0.438 68.460 68.868 0.051 0.000 0.863 59 T HN 0.472 nan 8.240 nan 0.000 0.436 60 A N 1.610 124.479 122.820 0.082 0.000 1.883 60 A HA 0.093 4.413 4.320 -0.001 0.000 0.217 60 A C 2.688 180.364 177.584 0.152 0.000 1.186 60 A CA 2.022 54.114 52.037 0.092 0.000 0.624 60 A CB -1.237 17.798 19.000 0.058 0.000 0.822 60 A HN 0.530 nan 8.150 nan 0.000 0.444 61 A N -0.623 122.310 122.820 0.187 0.000 1.933 61 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 61 A C 2.281 180.026 177.584 0.267 0.000 1.175 61 A CA 1.762 53.972 52.037 0.288 0.000 0.628 61 A CB -0.480 18.710 19.000 0.318 0.000 0.814 61 A HN 0.562 nan 8.150 nan 0.000 0.444 62 R N -0.394 120.149 120.500 0.072 0.000 2.062 62 R HA -0.137 4.203 4.340 -0.001 0.000 0.229 62 R C 1.815 178.021 176.300 -0.156 0.000 1.128 62 R CA 1.529 57.395 56.100 -0.391 0.000 0.960 62 R CB -0.336 29.750 30.300 -0.357 0.000 0.855 62 R HN 0.509 nan 8.270 nan 0.000 0.432 63 N N 0.251 118.938 118.700 -0.021 0.000 2.036 63 N HA -0.244 4.496 4.740 -0.001 0.000 0.195 63 N C 1.507 177.041 175.510 0.039 0.000 1.037 63 N CA 1.577 54.633 53.050 0.009 0.000 0.855 63 N CB -0.775 37.737 38.487 0.043 0.000 1.033 63 N HN 0.298 nan 8.380 nan 0.000 0.423 64 Y N 0.944 121.265 120.300 0.034 0.000 2.089 64 Y HA -0.087 4.463 4.550 -0.000 0.000 0.282 64 Y C 2.287 178.236 175.900 0.082 0.000 1.139 64 Y CA 2.124 60.270 58.100 0.077 0.000 1.123 64 Y CB -0.519 38.031 38.460 0.150 0.000 0.980 64 Y HN 0.088 nan 8.280 nan 0.000 0.493 65 A N -0.714 122.273 122.820 0.279 0.000 1.975 65 A HA 0.004 4.324 4.320 -0.001 0.000 0.215 65 A C 1.814 179.417 177.584 0.031 0.000 1.170 65 A CA 1.526 53.718 52.037 0.258 0.000 0.656 65 A CB -0.164 19.087 19.000 0.418 0.000 0.821 65 A HN 0.512 nan 8.150 nan 0.000 0.449 66 E N -1.420 118.723 120.200 -0.095 0.000 2.514 66 E HA 0.327 4.676 4.350 -0.001 0.000 0.215 66 E C 0.696 177.230 176.600 -0.110 0.000 0.946 66 E CA 0.679 56.998 56.400 -0.135 0.000 1.038 66 E CB 0.670 30.193 29.700 -0.295 0.000 1.069 66 E HN 0.700 nan 8.360 nan 0.000 0.503 67 G N 1.123 109.859 108.800 -0.107 0.000 2.692 67 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.686 67 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.686 67 G C 0.793 175.650 174.900 -0.072 0.000 1.243 67 G CA -0.113 44.938 45.100 -0.082 0.000 0.782 67 G HN 0.195 nan 8.290 nan 0.000 0.625 68 A N 0.361 123.152 122.820 -0.048 0.000 1.917 68 A HA 0.198 4.517 4.320 -0.001 0.000 0.219 68 A C 2.653 180.219 177.584 -0.030 0.000 1.182 68 A CA 2.772 54.789 52.037 -0.033 0.000 0.633 68 A CB -0.638 18.350 19.000 -0.020 0.000 0.819 68 A HN 2.432 nan 8.150 nan 0.000 0.448 69 G N -1.070 107.713 108.800 -0.029 0.000 3.233 69 G HA2 0.419 4.378 3.960 -0.001 0.000 0.227 69 G HA3 0.419 4.378 3.960 -0.001 0.000 0.227 69 G C 0.712 175.604 174.900 -0.013 0.000 1.175 69 G CA 0.620 45.708 45.100 -0.020 0.000 0.781 69 G HN 0.749 nan 8.290 nan 0.000 0.542 70 G N -0.359 108.424 108.800 -0.029 0.000 2.516 70 G HA2 0.476 4.436 3.960 -0.001 0.000 0.276 70 G HA3 0.476 4.436 3.960 -0.001 0.000 0.276 70 G C -1.021 173.918 174.900 0.064 0.000 1.390 70 G CA -0.724 44.368 45.100 -0.013 0.000 1.050 70 G HN 0.400 nan 8.290 nan 0.000 0.519 71 F N -1.368 118.488 119.950 -0.157 0.000 2.639 71 F HA 0.476 5.002 4.527 -0.000 0.000 0.326 71 F C -1.621 174.146 175.800 -0.056 0.000 1.150 71 F CA -1.300 56.641 58.000 -0.100 0.000 1.057 71 F CB 1.163 40.143 39.000 -0.033 0.000 1.300 71 F HN 0.283 nan 8.300 nan 0.000 0.486 72 F N 6.593 126.283 119.950 -0.433 0.000 2.487 72 F HA 0.266 4.793 4.527 -0.000 0.000 0.364 72 F C 1.446 176.724 175.800 -0.869 0.000 1.126 72 F CA -0.200 57.517 58.000 -0.471 0.000 1.135 72 F CB 0.842 39.654 39.000 -0.313 0.000 1.127 72 F HN 0.531 nan 8.300 nan 0.000 0.559 73 K N 1.971 122.172 120.400 -0.332 0.000 2.360 73 K HA -0.114 4.206 4.320 -0.001 0.000 0.201 73 K C 1.849 178.310 176.600 -0.232 0.000 1.046 73 K CA 1.069 57.185 56.287 -0.285 0.000 0.940 73 K CB -0.006 32.495 32.500 0.001 0.000 0.748 73 K HN 0.816 nan 8.250 nan 0.000 0.465 74 G N 1.360 110.031 108.800 -0.214 0.000 2.765 74 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.218 74 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.218 74 G C 1.433 176.204 174.900 -0.215 0.000 1.271 74 G CA -0.237 44.748 45.100 -0.191 0.000 0.865 74 G HN 0.020 nan 8.290 nan 0.000 0.604 75 I N 1.596 122.012 120.570 -0.257 0.000 2.143 75 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 75 I C 1.603 177.640 176.117 -0.135 0.000 1.068 75 I CA 1.580 62.746 61.300 -0.222 0.000 1.326 75 I CB -0.089 37.701 38.000 -0.351 0.000 1.028 75 I HN 0.096 nan 8.210 nan 0.000 0.412 76 D N 0.288 120.583 120.400 -0.175 0.000 2.339 76 D HA 0.140 4.779 4.640 -0.001 0.000 0.217 76 D C 1.837 178.131 176.300 -0.009 0.000 1.050 76 D CA 0.614 54.557 54.000 -0.096 0.000 0.856 76 D CB 0.361 41.071 40.800 -0.151 0.000 0.922 76 D HN 0.315 nan 8.370 nan 0.000 0.518 77 A N 0.179 122.933 122.820 -0.110 0.000 2.208 77 A HA 0.097 4.416 4.320 -0.001 0.000 0.209 77 A C 0.866 178.482 177.584 0.052 0.000 1.161 77 A CA -0.048 52.037 52.037 0.081 0.000 0.782 77 A CB -0.238 18.773 19.000 0.018 0.000 0.816 77 A HN 0.104 nan 8.150 nan 0.000 0.477 78 L N 0.912 122.145 121.223 0.016 0.000 2.462 78 L HA 0.161 4.500 4.340 -0.001 0.000 0.272 78 L C -1.119 175.799 176.870 0.080 0.000 1.166 78 L CA -0.795 54.073 54.840 0.047 0.000 0.880 78 L CB 0.301 42.378 42.059 0.030 0.000 1.142 78 L HN 0.135 nan 8.230 nan 0.000 0.473 79 P HA 0.013 nan 4.420 nan 0.000 0.230 79 P C 0.095 177.438 177.300 0.072 0.000 1.168 79 P CA 0.693 63.852 63.100 0.098 0.000 0.793 79 P CB 0.578 32.350 31.700 0.121 0.000 0.851 80 L N 0.951 122.215 121.223 0.069 0.000 2.287 80 L HA 0.409 4.749 4.340 -0.001 0.000 0.287 80 L C 0.255 177.138 176.870 0.023 0.000 1.022 80 L CA -0.309 54.554 54.840 0.038 0.000 0.814 80 L CB 1.588 43.664 42.059 0.029 0.000 1.217 80 L HN -0.074 nan 8.230 nan 0.000 0.420 81 T N -0.284 114.280 114.554 0.017 0.000 2.906 81 T HA 0.917 5.267 4.350 -0.001 0.000 0.295 81 T C -0.165 174.538 174.700 0.006 0.000 1.061 81 T CA -0.655 61.447 62.100 0.004 0.000 1.000 81 T CB 2.513 71.390 68.868 0.015 0.000 1.103 81 T HN 0.713 nan 8.240 nan 0.000 0.486 82 G N 0.373 109.169 108.800 -0.007 0.000 2.634 82 G HA2 0.600 4.560 3.960 -0.001 0.000 0.309 82 G HA3 0.600 4.560 3.960 -0.001 0.000 0.309 82 G C -2.127 172.783 174.900 0.017 0.000 1.299 82 G CA -0.889 44.219 45.100 0.014 0.000 0.798 82 G HN 0.743 nan 8.290 nan 0.000 0.490 83 Q N -0.778 119.059 119.800 0.062 0.000 2.377 83 Q HA 0.658 4.998 4.340 -0.001 0.000 0.271 83 Q C -1.368 174.762 176.000 0.218 0.000 1.077 83 Q CA -0.785 55.084 55.803 0.110 0.000 0.820 83 Q CB 2.574 31.378 28.738 0.111 0.000 1.347 83 Q HN 0.720 nan 8.270 nan 0.000 0.444 84 Y N -1.730 118.627 120.300 0.095 0.000 2.545 84 Y HA 0.804 5.353 4.550 -0.001 0.000 0.348 84 Y C -0.824 175.152 175.900 0.126 0.000 1.002 84 Y CA -1.910 56.255 58.100 0.109 0.000 1.039 84 Y CB 0.566 39.091 38.460 0.109 0.000 1.271 84 Y HN 0.580 nan 8.280 nan 0.000 0.467 85 T N 0.251 114.850 114.554 0.076 0.000 2.875 85 T HA 0.451 4.801 4.350 -0.001 0.000 0.284 85 T C -0.441 174.094 174.700 -0.275 0.000 0.995 85 T CA -0.191 61.855 62.100 -0.089 0.000 1.060 85 T CB 0.610 69.527 68.868 0.082 0.000 0.967 85 T HN 0.958 nan 8.240 nan 0.000 0.476 86 H N -0.479 118.521 119.070 -0.116 0.000 2.767 86 H HA 0.297 4.852 4.556 -0.001 0.000 0.260 86 H C -0.149 175.110 175.328 -0.114 0.000 1.172 86 H CA -1.173 54.761 56.048 -0.190 0.000 1.048 86 H CB -1.114 28.591 29.762 -0.095 0.000 1.697 86 H HN 0.731 nan 8.280 nan 0.000 0.606 87 Y N 0.731 120.995 120.300 -0.059 0.000 2.683 87 Y HA 0.441 4.990 4.550 -0.001 0.000 0.340 87 Y C 0.441 176.328 175.900 -0.020 0.000 1.245 87 Y CA -0.683 57.406 58.100 -0.019 0.000 1.485 87 Y CB 0.358 38.782 38.460 -0.060 0.000 1.328 87 Y HN 0.304 nan 8.280 nan 0.000 0.603 88 A N 4.119 126.999 122.820 0.100 0.000 2.580 88 A HA 0.831 5.151 4.320 -0.001 0.000 0.275 88 A C -0.803 176.825 177.584 0.072 0.000 1.321 88 A CA -1.129 50.919 52.037 0.019 0.000 0.924 88 A CB 0.562 19.575 19.000 0.021 0.000 1.512 88 A HN 0.823 nan 8.150 nan 0.000 0.492 89 L N 0.188 121.433 121.223 0.036 0.000 2.323 89 L HA 0.393 4.733 4.340 -0.001 0.000 0.265 89 L C 0.004 176.892 176.870 0.030 0.000 1.012 89 L CA -0.880 53.977 54.840 0.029 0.000 0.820 89 L CB 1.564 43.639 42.059 0.026 0.000 1.334 89 L HN 0.756 nan 8.230 nan 0.000 0.427 90 N N 1.596 120.291 118.700 -0.009 0.000 2.458 90 N HA 0.026 4.766 4.740 -0.001 0.000 0.270 90 N C 0.530 176.023 175.510 -0.028 0.000 1.102 90 N CA 0.057 53.099 53.050 -0.013 0.000 0.967 90 N CB 1.527 39.993 38.487 -0.036 0.000 1.078 90 N HN 0.634 nan 8.380 nan 0.000 0.471 91 K N 3.743 124.107 120.400 -0.059 0.000 2.103 91 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 91 K C 1.869 178.380 176.600 -0.148 0.000 1.048 91 K CA 1.303 57.484 56.287 -0.178 0.000 0.930 91 K CB 0.127 32.338 32.500 -0.481 0.000 0.716 91 K HN 0.580 nan 8.250 nan 0.000 0.444 92 K N -0.113 120.222 120.400 -0.109 0.000 2.044 92 K HA -0.082 4.238 4.320 -0.001 0.000 0.204 92 K C 1.902 178.473 176.600 -0.047 0.000 1.049 92 K CA 1.942 58.184 56.287 -0.075 0.000 0.945 92 K CB -0.533 31.929 32.500 -0.064 0.000 0.724 92 K HN 0.239 nan 8.250 nan 0.000 0.440 93 T N -3.745 110.785 114.554 -0.040 0.000 3.044 93 T HA 0.256 4.606 4.350 -0.001 0.000 0.255 93 T C 1.595 176.281 174.700 -0.024 0.000 1.073 93 T CA 0.819 62.904 62.100 -0.025 0.000 1.125 93 T CB -0.028 68.828 68.868 -0.021 0.000 0.908 93 T HN 0.496 nan 8.240 nan 0.000 0.480 94 G N 1.456 110.235 108.800 -0.035 0.000 2.179 94 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 94 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 94 G C 0.054 174.941 174.900 -0.022 0.000 0.977 94 G CA 0.319 45.402 45.100 -0.029 0.000 0.641 94 G HN 0.693 nan 8.290 nan 0.000 0.533 95 K N 0.809 121.187 120.400 -0.037 0.000 2.107 95 K HA 0.478 4.797 4.320 -0.001 0.000 0.251 95 K C -2.377 174.156 176.600 -0.111 0.000 1.012 95 K CA -1.863 54.386 56.287 -0.064 0.000 0.920 95 K CB 0.676 33.140 32.500 -0.061 0.000 1.033 95 K HN 0.008 nan 8.250 nan 0.000 0.478 96 P HA -0.022 nan 4.420 nan 0.000 0.271 96 P C -1.172 175.822 177.300 -0.509 0.000 1.216 96 P CA 0.078 62.970 63.100 -0.347 0.000 0.776 96 P CB 0.482 31.780 31.700 -0.669 0.000 0.881 97 D N 1.844 122.055 120.400 -0.315 0.000 2.441 97 D HA 0.132 4.771 4.640 -0.001 0.000 0.231 97 D C 0.223 176.430 176.300 -0.155 0.000 1.073 97 D CA -0.496 53.373 54.000 -0.219 0.000 0.850 97 D CB 0.343 41.116 40.800 -0.045 0.000 1.062 97 D HN 0.255 nan 8.370 nan 0.000 0.524 98 Y N 1.614 121.959 120.300 0.076 0.000 2.483 98 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 98 Y C 0.987 176.959 175.900 0.120 0.000 1.143 98 Y CA 0.420 58.571 58.100 0.084 0.000 1.289 98 Y CB 0.219 38.698 38.460 0.032 0.000 0.983 98 Y HN 0.151 nan 8.280 nan 0.000 0.556 99 V N 0.363 120.404 119.914 0.212 0.000 2.325 99 V HA 0.174 4.294 4.120 -0.001 0.000 0.280 99 V C 0.244 176.427 176.094 0.147 0.000 1.016 99 V CA -0.996 61.420 62.300 0.193 0.000 0.818 99 V CB 1.213 33.129 31.823 0.154 0.000 1.019 99 V HN 0.041 nan 8.190 nan 0.000 0.434 100 T N 3.402 118.066 114.554 0.184 0.000 2.813 100 T HA 0.244 4.593 4.350 -0.001 0.000 0.297 100 T C -0.014 174.749 174.700 0.106 0.000 1.036 100 T CA -0.346 61.830 62.100 0.127 0.000 1.044 100 T CB 0.769 69.730 68.868 0.155 0.000 0.993 100 T HN 0.921 nan 8.240 nan 0.000 0.535 101 D N 1.058 121.509 120.400 0.084 0.000 2.529 101 D HA 0.299 4.938 4.640 -0.001 0.000 0.273 101 D C 0.965 177.363 176.300 0.162 0.000 1.197 101 D CA -0.606 53.469 54.000 0.125 0.000 1.070 101 D CB 0.508 41.340 40.800 0.053 0.000 1.134 101 D HN 0.396 nan 8.370 nan 0.000 0.590 102 S N -0.916 114.933 115.700 0.249 0.000 2.453 102 S HA 0.039 4.508 4.470 -0.001 0.000 0.231 102 S C 1.753 176.388 174.600 0.059 0.000 1.005 102 S CA 0.767 59.115 58.200 0.246 0.000 0.949 102 S CB -0.282 63.089 63.200 0.286 0.000 0.774 102 S HN 0.625 nan 8.310 nan 0.000 0.510 103 A N 1.618 124.443 122.820 0.008 0.000 1.874 103 A HA 0.298 4.617 4.320 -0.001 0.000 0.214 103 A C 2.340 179.817 177.584 -0.180 0.000 1.189 103 A CA 1.322 53.301 52.037 -0.097 0.000 0.615 103 A CB -1.043 17.906 19.000 -0.085 0.000 0.830 103 A HN 0.476 nan 8.150 nan 0.000 0.443 104 A N 0.572 123.305 122.820 -0.145 0.000 1.902 104 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 104 A C 2.508 179.972 177.584 -0.199 0.000 1.181 104 A CA 2.448 54.375 52.037 -0.183 0.000 0.623 104 A CB -0.987 17.939 19.000 -0.124 0.000 0.818 104 A HN 0.855 nan 8.150 nan 0.000 0.443 105 S N 0.415 116.034 115.700 -0.134 0.000 2.355 105 S HA 0.014 4.483 4.470 -0.001 0.000 0.222 105 S C 2.164 176.472 174.600 -0.487 0.000 1.031 105 S CA 1.295 59.425 58.200 -0.116 0.000 0.993 105 S CB -0.875 62.392 63.200 0.111 0.000 0.859 105 S HN 0.916 nan 8.310 nan 0.000 0.453 106 A N 1.740 124.066 122.820 -0.824 0.000 1.933 106 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 106 A C 2.381 179.290 177.584 -1.125 0.000 1.175 106 A CA 1.998 53.036 52.037 -1.664 0.000 0.628 106 A CB -1.586 16.896 19.000 -0.862 0.000 0.814 106 A HN 0.552 nan 8.150 nan 0.000 0.444 107 T N 0.257 114.446 114.554 -0.608 0.000 2.746 107 T HA -0.009 4.341 4.350 -0.001 0.000 0.267 107 T C 2.250 176.708 174.700 -0.403 0.000 1.039 107 T CA 1.477 63.316 62.100 -0.434 0.000 1.142 107 T CB -0.488 68.189 68.868 -0.318 0.000 0.866 107 T HN 0.619 nan 8.240 nan 0.000 0.444 108 A N 1.751 124.359 122.820 -0.354 0.000 1.869 108 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 108 A C 2.155 179.687 177.584 -0.087 0.000 1.203 108 A CA 2.239 54.148 52.037 -0.214 0.000 0.638 108 A CB -1.303 17.605 19.000 -0.154 0.000 0.831 108 A HN 0.879 nan 8.150 nan 0.000 0.450 109 W N 0.738 122.045 121.300 0.012 0.000 2.678 109 W HA 0.083 4.742 4.660 -0.000 0.000 0.256 109 W C 1.788 178.401 176.519 0.155 0.000 1.280 109 W CA 1.221 58.632 57.345 0.110 0.000 1.345 109 W CB -0.880 28.674 29.460 0.156 0.000 1.118 109 W HN 0.365 nan 8.180 nan 0.000 0.629 110 S N -0.453 115.140 115.700 -0.177 0.000 2.524 110 S HA 0.043 4.513 4.470 -0.001 0.000 0.216 110 S C 1.442 176.038 174.600 -0.006 0.000 0.987 110 S CA 0.831 59.041 58.200 0.016 0.000 0.909 110 S CB -0.729 62.358 63.200 -0.188 0.000 0.781 110 S HN 0.389 nan 8.310 nan 0.000 0.521 111 T N -4.279 110.066 114.554 -0.348 0.000 2.993 111 T HA 0.514 4.864 4.350 -0.001 0.000 0.260 111 T C 1.524 175.301 174.700 -1.539 0.000 0.939 111 T CA 0.773 62.369 62.100 -0.840 0.000 0.886 111 T CB 0.069 68.694 68.868 -0.404 0.000 1.209 111 T HN 1.197 nan 8.240 nan 0.000 0.518 112 G N 1.088 109.350 108.800 -0.896 0.000 2.157 112 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.248 112 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.248 112 G C -0.073 174.688 174.900 -0.232 0.000 0.979 112 G CA 0.022 44.818 45.100 -0.507 0.000 0.650 112 G HN 1.053 nan 8.290 nan 0.000 0.529 113 V N 0.612 120.321 119.914 -0.343 0.000 2.604 113 V HA 0.614 4.734 4.120 -0.001 0.000 0.305 113 V C 0.457 176.413 176.094 -0.229 0.000 1.043 113 V CA -1.720 60.405 62.300 -0.293 0.000 0.888 113 V CB 1.893 33.408 31.823 -0.513 0.000 0.995 113 V HN 0.178 nan 8.190 nan 0.000 0.429 114 K N 1.518 121.816 120.400 -0.171 0.000 2.180 114 K HA 0.608 4.928 4.320 -0.001 0.000 0.251 114 K C 0.071 176.584 176.600 -0.144 0.000 1.014 114 K CA 0.056 56.244 56.287 -0.165 0.000 0.913 114 K CB 1.374 33.795 32.500 -0.132 0.000 1.008 114 K HN 0.915 nan 8.250 nan 0.000 0.490 115 T N -0.408 114.066 114.554 -0.134 0.000 2.661 115 T HA 0.395 4.745 4.350 -0.001 0.000 0.305 115 T C -1.530 173.124 174.700 -0.075 0.000 1.441 115 T CA -0.778 61.252 62.100 -0.117 0.000 0.999 115 T CB 0.261 68.996 68.868 -0.223 0.000 1.650 115 T HN 0.416 nan 8.240 nan 0.000 0.489 116 Y N 1.029 121.287 120.300 -0.070 0.000 2.316 116 Y HA 0.678 5.228 4.550 -0.001 0.000 0.324 116 Y C 0.502 176.377 175.900 -0.042 0.000 1.267 116 Y CA -1.256 56.812 58.100 -0.054 0.000 1.311 116 Y CB 0.121 38.550 38.460 -0.052 0.000 1.267 116 Y HN 0.369 nan 8.280 nan 0.000 0.516 117 N N 1.159 119.918 118.700 0.097 0.000 2.454 117 N HA 0.282 5.022 4.740 -0.001 0.000 0.260 117 N C 0.992 176.517 175.510 0.025 0.000 1.218 117 N CA 1.341 54.403 53.050 0.020 0.000 0.904 117 N CB 0.950 39.468 38.487 0.051 0.000 1.065 117 N HN 1.105 nan 8.380 nan 0.000 0.462 118 G N 0.027 108.783 108.800 -0.074 0.000 2.238 118 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 118 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 118 G C 0.173 174.972 174.900 -0.169 0.000 0.996 118 G CA 0.103 45.176 45.100 -0.044 0.000 0.632 118 G HN 0.884 nan 8.290 nan 0.000 0.503 119 A N 0.176 122.705 122.820 -0.486 0.000 2.322 119 A HA 0.821 5.141 4.320 -0.001 0.000 0.269 119 A C -0.098 177.299 177.584 -0.312 0.000 1.094 119 A CA 0.026 51.736 52.037 -0.544 0.000 0.807 119 A CB 0.592 18.915 19.000 -1.128 0.000 1.047 119 A HN 0.938 nan 8.150 nan 0.000 0.487 120 L N 1.431 122.527 121.223 -0.211 0.000 2.406 120 L HA 0.555 4.895 4.340 -0.001 0.000 0.270 120 L C 0.999 177.780 176.870 -0.148 0.000 0.982 120 L CA 0.101 54.828 54.840 -0.188 0.000 0.843 120 L CB 1.728 43.689 42.059 -0.164 0.000 1.225 120 L HN 1.224 nan 8.230 nan 0.000 0.412 121 G N 2.618 111.325 108.800 -0.155 0.000 2.198 121 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.260 121 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.260 121 G C -0.130 174.896 174.900 0.210 0.000 1.025 121 G CA 0.473 45.561 45.100 -0.020 0.000 0.769 121 G HN 0.760 nan 8.290 nan 0.000 0.507 122 V N -2.769 117.187 119.914 0.070 0.000 3.007 122 V HA 0.855 4.975 4.120 -0.001 0.000 0.311 122 V C 0.088 176.231 176.094 0.082 0.000 1.120 122 V CA -0.491 61.885 62.300 0.127 0.000 0.980 122 V CB 2.163 34.047 31.823 0.102 0.000 1.033 122 V HN 0.418 nan 8.190 nan 0.000 0.429 123 D N 2.982 123.491 120.400 0.182 0.000 2.478 123 D HA 0.237 4.877 4.640 -0.001 0.000 0.274 123 D C 1.443 177.822 176.300 0.131 0.000 1.234 123 D CA -0.032 54.024 54.000 0.093 0.000 1.069 123 D CB 0.493 41.370 40.800 0.127 0.000 1.113 123 D HN 0.821 nan 8.370 nan 0.000 0.571 124 I N -3.039 117.546 120.570 0.025 0.000 2.614 124 I HA -0.130 4.040 4.170 -0.001 0.000 0.258 124 I C 0.881 176.910 176.117 -0.146 0.000 1.189 124 I CA 0.945 62.237 61.300 -0.014 0.000 1.462 124 I CB -0.575 37.325 38.000 -0.166 0.000 1.092 124 I HN 0.227 nan 8.210 nan 0.000 0.442 125 H N 2.176 121.309 119.070 0.106 0.000 2.538 125 H HA 0.204 4.760 4.556 -0.001 0.000 0.286 125 H C 0.148 175.521 175.328 0.074 0.000 1.035 125 H CA 0.352 56.438 56.048 0.063 0.000 1.169 125 H CB -0.217 29.576 29.762 0.050 0.000 1.417 125 H HN 0.565 nan 8.280 nan 0.000 0.567 126 E N 0.075 120.392 120.200 0.196 0.000 3.170 126 E HA -0.222 4.127 4.350 -0.001 0.000 0.284 126 E C 0.410 177.081 176.600 0.118 0.000 0.967 126 E CA 0.509 57.011 56.400 0.169 0.000 0.919 126 E CB -1.025 28.756 29.700 0.135 0.000 1.469 126 E HN 0.428 nan 8.360 nan 0.000 0.444 127 K N 1.814 122.289 120.400 0.124 0.000 2.218 127 K HA 0.112 4.432 4.320 -0.001 0.000 0.276 127 K C -0.353 176.226 176.600 -0.035 0.000 1.022 127 K CA -0.493 55.803 56.287 0.015 0.000 0.946 127 K CB 0.709 33.200 32.500 -0.015 0.000 1.000 127 K HN -0.163 nan 8.250 nan 0.000 0.468 128 D N 3.070 123.378 120.400 -0.153 0.000 2.425 128 D HA 0.085 4.725 4.640 -0.001 0.000 0.247 128 D C -0.416 175.632 176.300 -0.419 0.000 1.147 128 D CA 0.484 54.344 54.000 -0.234 0.000 0.879 128 D CB 0.414 40.979 40.800 -0.391 0.000 1.179 128 D HN 0.406 nan 8.370 nan 0.000 0.456 129 H N 1.678 120.698 119.070 -0.084 0.000 2.609 129 H HA 0.295 4.851 4.556 -0.000 0.000 0.344 129 H C -2.233 173.087 175.328 -0.013 0.000 1.040 129 H CA -1.686 54.317 56.048 -0.076 0.000 1.216 129 H CB 1.833 31.534 29.762 -0.102 0.000 1.529 129 H HN 0.075 nan 8.280 nan 0.000 0.519 130 P HA -0.053 nan 4.420 nan 0.000 0.267 130 P C 0.349 177.721 177.300 0.121 0.000 1.200 130 P CA 0.136 63.290 63.100 0.091 0.000 0.772 130 P CB 0.611 32.346 31.700 0.059 0.000 0.855 131 T N -0.544 114.093 114.554 0.139 0.000 2.912 131 T HA 0.257 4.607 4.350 -0.001 0.000 0.280 131 T C 1.093 175.844 174.700 0.085 0.000 0.989 131 T CA -0.577 61.572 62.100 0.082 0.000 0.995 131 T CB 0.436 69.309 68.868 0.008 0.000 1.077 131 T HN 0.174 nan 8.240 nan 0.000 0.531 132 I N 0.822 121.429 120.570 0.062 0.000 2.454 132 I HA 0.015 4.184 4.170 -0.001 0.000 0.254 132 I C 1.994 177.893 176.117 -0.362 0.000 1.156 132 I CA 1.085 62.289 61.300 -0.161 0.000 1.433 132 I CB -0.534 37.261 38.000 -0.343 0.000 1.082 132 I HN 0.771 nan 8.210 nan 0.000 0.432 133 L N 0.008 121.046 121.223 -0.308 0.000 2.044 133 L HA -0.182 4.157 4.340 -0.001 0.000 0.205 133 L C 2.371 179.219 176.870 -0.037 0.000 1.075 133 L CA 1.575 56.309 54.840 -0.177 0.000 0.747 133 L CB -0.447 41.623 42.059 0.018 0.000 0.903 133 L HN 0.224 nan 8.230 nan 0.000 0.435 134 E N -0.404 119.797 120.200 0.001 0.000 2.110 134 E HA -0.261 4.089 4.350 -0.001 0.000 0.193 134 E C 2.169 178.779 176.600 0.018 0.000 0.988 134 E CA 1.680 58.102 56.400 0.036 0.000 0.804 134 E CB -0.165 29.578 29.700 0.073 0.000 0.745 134 E HN 0.556 nan 8.360 nan 0.000 0.458 135 M N 0.372 119.971 119.600 -0.002 0.000 2.132 135 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 135 M C 2.500 178.784 176.300 -0.027 0.000 1.065 135 M CA 1.386 56.680 55.300 -0.009 0.000 1.122 135 M CB -0.176 32.415 32.600 -0.016 0.000 1.365 135 M HN 0.130 nan 8.290 nan 0.000 0.411 136 A N 0.579 123.364 122.820 -0.058 0.000 1.902 136 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 136 A C 2.138 179.737 177.584 0.025 0.000 1.181 136 A CA 2.099 54.122 52.037 -0.023 0.000 0.623 136 A CB -0.672 18.320 19.000 -0.012 0.000 0.818 136 A HN 0.472 nan 8.150 nan 0.000 0.443 137 K N -0.260 120.161 120.400 0.036 0.000 2.057 137 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 137 K C 2.073 178.692 176.600 0.032 0.000 1.049 137 K CA 1.256 57.571 56.287 0.047 0.000 0.931 137 K CB -0.377 32.154 32.500 0.052 0.000 0.714 137 K HN 0.323 nan 8.250 nan 0.000 0.440 138 A N 0.744 123.578 122.820 0.024 0.000 2.024 138 A HA -0.089 4.230 4.320 -0.001 0.000 0.220 138 A C 2.109 179.703 177.584 0.016 0.000 1.164 138 A CA 1.804 53.853 52.037 0.019 0.000 0.643 138 A CB -0.610 18.401 19.000 0.017 0.000 0.806 138 A HN 0.489 nan 8.150 nan 0.000 0.451 139 A N -2.235 120.594 122.820 0.014 0.000 2.251 139 A HA 0.438 4.757 4.320 -0.001 0.000 0.209 139 A C 1.708 179.302 177.584 0.018 0.000 1.187 139 A CA 1.113 53.156 52.037 0.010 0.000 0.823 139 A CB -0.684 18.315 19.000 -0.001 0.000 0.846 139 A HN 1.826 nan 8.150 nan 0.000 0.486 140 G N -1.112 107.703 108.800 0.026 0.000 2.176 140 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.232 140 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.232 140 G C 0.104 175.032 174.900 0.046 0.000 0.986 140 G CA 0.097 45.215 45.100 0.031 0.000 0.643 140 G HN 0.474 nan 8.290 nan 0.000 0.522 141 L N 0.736 121.993 121.223 0.058 0.000 2.417 141 L HA 0.687 5.026 4.340 -0.001 0.000 0.268 141 L C 1.121 178.061 176.870 0.117 0.000 1.158 141 L CA -0.271 54.624 54.840 0.091 0.000 0.819 141 L CB 0.819 42.938 42.059 0.100 0.000 1.112 141 L HN 0.287 nan 8.230 nan 0.000 0.458 142 A N 1.583 124.496 122.820 0.156 0.000 2.322 142 A HA 0.609 4.928 4.320 -0.001 0.000 0.269 142 A C 0.191 177.895 177.584 0.199 0.000 1.094 142 A CA -0.238 51.884 52.037 0.142 0.000 0.807 142 A CB 0.465 19.535 19.000 0.117 0.000 1.047 142 A HN 0.790 nan 8.150 nan 0.000 0.487 143 T N -0.780 113.865 114.554 0.153 0.000 2.886 143 T HA 0.733 5.083 4.350 -0.001 0.000 0.292 143 T C -0.193 174.582 174.700 0.125 0.000 1.012 143 T CA -0.036 62.188 62.100 0.206 0.000 0.982 143 T CB 1.762 70.760 68.868 0.217 0.000 1.018 143 T HN 1.394 nan 8.240 nan 0.000 0.451 144 G N 1.053 109.924 108.800 0.119 0.000 2.571 144 G HA2 0.595 4.555 3.960 -0.001 0.000 0.304 144 G HA3 0.595 4.555 3.960 -0.001 0.000 0.304 144 G C -1.540 173.392 174.900 0.054 0.000 1.314 144 G CA -0.847 44.270 45.100 0.030 0.000 0.975 144 G HN 0.776 nan 8.290 nan 0.000 0.485 145 N N 0.570 119.298 118.700 0.047 0.000 2.533 145 N HA 0.484 5.224 4.740 -0.001 0.000 0.289 145 N C -1.440 174.093 175.510 0.038 0.000 1.103 145 N CA -0.288 52.801 53.050 0.066 0.000 0.877 145 N CB 2.042 40.590 38.487 0.102 0.000 1.419 145 N HN 0.285 nan 8.380 nan 0.000 0.517 146 V N 1.484 121.412 119.914 0.023 0.000 2.531 146 V HA 0.760 4.880 4.120 -0.001 0.000 0.301 146 V C -0.349 175.758 176.094 0.021 0.000 1.034 146 V CA -0.609 61.700 62.300 0.016 0.000 0.865 146 V CB 1.496 33.308 31.823 -0.019 0.000 0.995 146 V HN 0.656 nan 8.190 nan 0.000 0.424 147 S N 1.906 117.626 115.700 0.034 0.000 2.579 147 S HA 0.510 4.980 4.470 -0.001 0.000 0.272 147 S C 0.682 175.303 174.600 0.036 0.000 1.141 147 S CA 0.258 58.477 58.200 0.031 0.000 0.843 147 S CB 2.262 65.488 63.200 0.043 0.000 1.122 147 S HN 0.980 nan 8.310 nan 0.000 0.468 148 T N 0.369 114.936 114.554 0.022 0.000 3.107 148 T HA 0.533 4.883 4.350 -0.001 0.000 0.249 148 T C 0.769 175.495 174.700 0.043 0.000 1.096 148 T CA 0.382 62.497 62.100 0.026 0.000 1.012 148 T CB -0.048 68.817 68.868 -0.006 0.000 0.977 148 T HN 0.760 nan 8.240 nan 0.000 0.527 149 A N 1.347 124.196 122.820 0.048 0.000 2.239 149 A HA 0.546 4.866 4.320 -0.001 0.000 0.303 149 A C 0.082 177.698 177.584 0.055 0.000 1.114 149 A CA -0.844 51.228 52.037 0.058 0.000 0.871 149 A CB 0.355 19.395 19.000 0.066 0.000 1.201 149 A HN 0.508 nan 8.150 nan 0.000 0.506 150 E N -0.365 119.871 120.200 0.061 0.000 2.413 150 E HA 0.073 4.422 4.350 -0.001 0.000 0.263 150 E C 0.452 177.042 176.600 -0.016 0.000 1.015 150 E CA -0.101 56.325 56.400 0.042 0.000 0.916 150 E CB 0.403 30.145 29.700 0.069 0.000 0.947 150 E HN 0.519 nan 8.360 nan 0.000 0.440 151 L N 2.415 123.629 121.223 -0.015 0.000 2.265 151 L HA -0.231 4.109 4.340 -0.001 0.000 0.215 151 L C 1.935 178.722 176.870 -0.138 0.000 1.117 151 L CA 1.123 55.944 54.840 -0.032 0.000 0.782 151 L CB -0.215 41.861 42.059 0.029 0.000 0.914 151 L HN 0.530 nan 8.230 nan 0.000 0.441 152 Q N -0.725 118.895 119.800 -0.300 0.000 2.435 152 Q HA -0.044 4.296 4.340 -0.001 0.000 0.207 152 Q C 0.498 176.151 176.000 -0.579 0.000 0.956 152 Q CA 0.289 55.729 55.803 -0.604 0.000 0.917 152 Q CB -0.162 27.812 28.738 -1.274 0.000 0.997 152 Q HN 0.297 nan 8.270 nan 0.000 0.497 153 D N -0.731 119.490 120.400 -0.299 0.000 2.378 153 D HA 0.105 4.744 4.640 -0.001 0.000 0.238 153 D C 0.935 177.209 176.300 -0.044 0.000 1.180 153 D CA 0.588 54.542 54.000 -0.076 0.000 0.895 153 D CB 0.786 41.610 40.800 0.041 0.000 1.192 153 D HN 0.117 nan 8.370 nan 0.000 0.438 154 A N 2.083 124.915 122.820 0.020 0.000 1.884 154 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 154 A C 2.120 179.691 177.584 -0.020 0.000 1.197 154 A CA 2.751 54.786 52.037 -0.004 0.000 0.637 154 A CB -1.273 17.746 19.000 0.031 0.000 0.827 154 A HN 0.736 nan 8.150 nan 0.000 0.450 155 T N 0.590 115.169 114.554 0.042 0.000 2.580 155 T HA -0.125 4.224 4.350 -0.001 0.000 0.265 155 T C -0.142 174.609 174.700 0.085 0.000 1.063 155 T CA 1.916 64.073 62.100 0.094 0.000 1.170 155 T CB -1.436 67.540 68.868 0.181 0.000 0.863 155 T HN 0.549 nan 8.240 nan 0.000 0.418 156 P HA 0.218 nan 4.420 nan 0.000 0.224 156 P C 1.420 178.717 177.300 -0.004 0.000 1.157 156 P CA 1.020 64.151 63.100 0.052 0.000 0.799 156 P CB -0.218 31.503 31.700 0.035 0.000 0.809 157 A N 1.120 123.907 122.820 -0.056 0.000 1.933 157 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 157 A C 2.435 179.938 177.584 -0.135 0.000 1.175 157 A CA 1.973 53.946 52.037 -0.106 0.000 0.628 157 A CB -1.593 17.322 19.000 -0.141 0.000 0.814 157 A HN 0.201 nan 8.150 nan 0.000 0.444 158 A N -0.558 122.175 122.820 -0.146 0.000 2.084 158 A HA -0.059 4.260 4.320 -0.001 0.000 0.221 158 A C 2.005 179.469 177.584 -0.200 0.000 1.161 158 A CA 1.478 53.385 52.037 -0.217 0.000 0.653 158 A CB -0.498 18.329 19.000 -0.289 0.000 0.802 158 A HN 0.501 nan 8.150 nan 0.000 0.457 159 L N -0.898 120.268 121.223 -0.096 0.000 2.446 159 L HA -0.010 4.330 4.340 -0.001 0.000 0.219 159 L C 1.877 178.705 176.870 -0.069 0.000 1.116 159 L CA 1.012 55.831 54.840 -0.035 0.000 0.844 159 L CB 0.285 42.403 42.059 0.100 0.000 0.970 159 L HN 0.455 nan 8.230 nan 0.000 0.457 160 V N -5.408 114.437 119.914 -0.114 0.000 3.485 160 V HA 0.551 4.670 4.120 -0.001 0.000 0.280 160 V C 0.444 176.440 176.094 -0.163 0.000 1.495 160 V CA 0.033 62.281 62.300 -0.087 0.000 1.018 160 V CB 0.349 32.161 31.823 -0.017 0.000 0.818 160 V HN 0.068 nan 8.190 nan 0.000 0.436 161 A N 0.097 122.733 122.820 -0.305 0.000 2.435 161 A HA 0.861 5.180 4.320 -0.001 0.000 0.304 161 A C -1.124 176.180 177.584 -0.467 0.000 1.064 161 A CA -0.483 51.398 52.037 -0.261 0.000 0.727 161 A CB 1.164 20.076 19.000 -0.148 0.000 1.284 161 A HN 0.504 nan 8.150 nan 0.000 0.415 162 H N 1.462 120.511 119.070 -0.035 0.000 2.991 162 H HA 0.494 5.050 4.556 -0.001 0.000 0.304 162 H C -0.905 174.410 175.328 -0.022 0.000 1.040 162 H CA -0.283 55.744 56.048 -0.036 0.000 1.410 162 H CB 1.286 31.031 29.762 -0.028 0.000 1.529 162 H HN 0.727 nan 8.280 nan 0.000 0.509 163 V N 0.124 120.066 119.914 0.047 0.000 2.962 163 V HA 0.394 4.513 4.120 -0.001 0.000 0.313 163 V C 1.163 177.281 176.094 0.039 0.000 1.099 163 V CA -0.735 61.590 62.300 0.041 0.000 0.971 163 V CB 1.895 33.730 31.823 0.020 0.000 1.028 163 V HN 0.680 nan 8.190 nan 0.000 0.430 164 T N -1.485 113.112 114.554 0.072 0.000 3.055 164 T HA 0.166 4.516 4.350 -0.001 0.000 0.265 164 T C 0.792 175.573 174.700 0.134 0.000 1.111 164 T CA 0.958 63.137 62.100 0.132 0.000 1.118 164 T CB -0.066 68.888 68.868 0.145 0.000 0.909 164 T HN 1.183 nan 8.240 nan 0.000 0.501 165 S N 0.728 116.473 115.700 0.074 0.000 2.575 165 S HA 0.389 4.858 4.470 -0.001 0.000 0.278 165 S C 0.891 175.518 174.600 0.044 0.000 1.139 165 S CA -1.065 57.174 58.200 0.064 0.000 0.954 165 S CB 1.454 64.695 63.200 0.068 0.000 1.054 165 S HN 0.479 nan 8.310 nan 0.000 0.483 166 R N 3.493 124.014 120.500 0.035 0.000 2.285 166 R HA 0.061 4.401 4.340 -0.001 0.000 0.213 166 R C 0.869 177.262 176.300 0.155 0.000 1.068 166 R CA 0.852 56.988 56.100 0.060 0.000 1.004 166 R CB -0.328 30.000 30.300 0.046 0.000 0.873 166 R HN 0.479 nan 8.270 nan 0.000 0.467 167 K N 0.526 120.986 120.400 0.100 0.000 2.439 167 K HA 0.019 4.339 4.320 -0.001 0.000 0.197 167 K C 0.322 176.988 176.600 0.111 0.000 1.041 167 K CA 0.500 56.824 56.287 0.061 0.000 0.970 167 K CB 0.113 32.600 32.500 -0.021 0.000 0.773 167 K HN 0.173 nan 8.250 nan 0.000 0.479 168 c N 2.512 121.194 118.600 0.137 0.000 3.247 168 c HA 0.122 4.691 4.570 -0.001 0.000 0.573 168 c C 1.437 175.629 174.090 0.169 0.000 1.106 168 c CA -0.827 55.570 56.329 0.113 0.000 1.209 168 c CB -2.390 40.155 42.510 0.058 0.000 1.460 168 c HN 0.333 nan 8.230 nan 0.000 0.634 169 Y N 1.718 121.986 120.300 -0.053 0.000 2.114 169 Y HA 0.091 4.641 4.550 -0.001 0.000 0.284 169 Y C 1.875 177.709 175.900 -0.110 0.000 1.143 169 Y CA 1.726 59.780 58.100 -0.076 0.000 1.135 169 Y CB -0.593 37.827 38.460 -0.066 0.000 0.980 169 Y HN 0.539 nan 8.280 nan 0.000 0.499 170 G N -3.050 105.802 108.800 0.087 0.000 3.022 170 G HA2 0.369 4.329 3.960 -0.001 0.000 0.284 170 G HA3 0.369 4.329 3.960 -0.001 0.000 0.284 170 G C -2.161 172.734 174.900 -0.009 0.000 1.375 170 G CA -1.018 44.070 45.100 -0.020 0.000 0.902 170 G HN -0.231 nan 8.290 nan 0.000 0.538 171 P HA -0.208 nan 4.420 nan 0.000 0.215 171 P C 2.426 179.725 177.300 -0.002 0.000 1.163 171 P CA 2.961 66.056 63.100 -0.008 0.000 0.894 171 P CB 0.010 31.706 31.700 -0.007 0.000 0.791 172 S N -0.243 115.455 115.700 -0.004 0.000 2.351 172 S HA -0.209 4.261 4.470 -0.001 0.000 0.220 172 S C 2.173 176.768 174.600 -0.007 0.000 1.035 172 S CA 1.676 59.873 58.200 -0.005 0.000 1.031 172 S CB -1.678 61.517 63.200 -0.009 0.000 0.928 172 S HN 0.162 nan 8.310 nan 0.000 0.433 173 A N 1.464 124.279 122.820 -0.008 0.000 1.972 173 A HA 0.002 4.322 4.320 -0.001 0.000 0.219 173 A C 2.418 180.003 177.584 0.002 0.000 1.169 173 A CA 2.028 54.058 52.037 -0.012 0.000 0.635 173 A CB -1.644 17.342 19.000 -0.024 0.000 0.810 173 A HN 0.620 nan 8.150 nan 0.000 0.446 174 T N 0.249 114.810 114.554 0.012 0.000 2.708 174 T HA -0.124 4.226 4.350 -0.001 0.000 0.266 174 T C 2.240 176.946 174.700 0.010 0.000 1.037 174 T CA 1.731 63.840 62.100 0.015 0.000 1.146 174 T CB -0.372 68.504 68.868 0.015 0.000 0.865 174 T HN 0.519 nan 8.240 nan 0.000 0.435 175 S N 1.667 117.371 115.700 0.006 0.000 2.387 175 S HA -0.202 4.268 4.470 -0.001 0.000 0.230 175 S C 2.156 176.757 174.600 0.003 0.000 1.035 175 S CA 1.752 59.955 58.200 0.005 0.000 1.014 175 S CB -0.333 62.869 63.200 0.003 0.000 0.836 175 S HN 0.857 nan 8.310 nan 0.000 0.466 176 E N 1.262 121.462 120.200 -0.000 0.000 2.166 176 E HA 0.021 4.371 4.350 -0.001 0.000 0.192 176 E C 1.606 178.205 176.600 -0.001 0.000 0.967 176 E CA 0.522 56.920 56.400 -0.003 0.000 0.840 176 E CB -0.127 29.567 29.700 -0.009 0.000 0.795 176 E HN 0.399 nan 8.360 nan 0.000 0.470 177 K N -0.227 120.174 120.400 0.002 0.000 2.348 177 K HA 0.249 4.569 4.320 -0.001 0.000 0.194 177 K C 0.271 176.881 176.600 0.018 0.000 1.052 177 K CA 0.282 56.573 56.287 0.007 0.000 1.004 177 K CB 0.798 33.300 32.500 0.003 0.000 0.873 177 K HN 0.057 nan 8.250 nan 0.000 0.523 178 c N 3.059 121.671 118.600 0.020 0.000 3.163 178 c HA 0.256 4.826 4.570 -0.001 0.000 0.228 178 c C -1.581 172.522 174.090 0.021 0.000 1.593 178 c CA -1.410 54.935 56.329 0.027 0.000 1.489 178 c CB 0.134 42.665 42.510 0.034 0.000 2.294 178 c HN 0.251 nan 8.230 nan 0.000 0.508 179 P HA -0.176 nan 4.420 nan 0.000 0.217 179 P C 1.685 178.993 177.300 0.014 0.000 1.151 179 P CA 2.161 65.268 63.100 0.012 0.000 0.849 179 P CB 0.114 31.819 31.700 0.008 0.000 0.787 180 G N -0.765 108.045 108.800 0.017 0.000 2.470 180 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.220 180 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.220 180 G C 1.300 176.213 174.900 0.021 0.000 1.121 180 G CA 0.661 45.771 45.100 0.018 0.000 0.766 180 G HN 0.383 nan 8.290 nan 0.000 0.553 181 N N 0.052 118.767 118.700 0.024 0.000 2.322 181 N HA 0.320 5.060 4.740 -0.001 0.000 0.181 181 N C 1.011 176.535 175.510 0.022 0.000 1.088 181 N CA 0.002 53.068 53.050 0.027 0.000 0.885 181 N CB 0.418 38.925 38.487 0.033 0.000 1.013 181 N HN 0.276 nan 8.380 nan 0.000 0.472 182 A N 0.887 123.718 122.820 0.018 0.000 2.546 182 A HA -0.005 4.315 4.320 -0.001 0.000 0.243 182 A C 1.248 178.843 177.584 0.018 0.000 1.063 182 A CA -0.175 51.872 52.037 0.016 0.000 0.757 182 A CB 0.140 19.148 19.000 0.013 0.000 0.991 182 A HN 0.211 nan 8.150 nan 0.000 0.503 183 L N 1.664 122.900 121.223 0.021 0.000 2.013 183 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 183 L C 2.692 179.574 176.870 0.020 0.000 1.073 183 L CA 2.641 57.497 54.840 0.027 0.000 0.753 183 L CB -0.478 41.603 42.059 0.038 0.000 0.890 183 L HN 0.907 nan 8.230 nan 0.000 0.432 184 E N -0.435 119.775 120.200 0.017 0.000 2.478 184 E HA -0.193 4.156 4.350 -0.001 0.000 0.198 184 E C 1.141 177.746 176.600 0.008 0.000 1.046 184 E CA 0.858 57.265 56.400 0.011 0.000 0.870 184 E CB -0.177 29.529 29.700 0.010 0.000 0.818 184 E HN 0.532 nan 8.360 nan 0.000 0.527 185 K N -0.181 120.224 120.400 0.009 0.000 2.387 185 K HA 0.241 4.561 4.320 -0.001 0.000 0.203 185 K C 0.618 177.222 176.600 0.006 0.000 1.030 185 K CA 0.325 56.616 56.287 0.006 0.000 1.099 185 K CB 0.990 33.494 32.500 0.007 0.000 0.863 185 K HN 0.222 nan 8.250 nan 0.000 0.529 186 G N 1.359 110.163 108.800 0.008 0.000 2.141 186 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.242 186 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.242 186 G C 0.383 175.289 174.900 0.010 0.000 0.982 186 G CA -0.202 44.902 45.100 0.007 0.000 0.662 186 G HN 0.471 nan 8.290 nan 0.000 0.527 187 G N -0.830 107.978 108.800 0.014 0.000 2.588 187 G HA2 0.538 4.498 3.960 -0.001 0.000 0.281 187 G HA3 0.538 4.498 3.960 -0.001 0.000 0.281 187 G C 0.842 175.757 174.900 0.024 0.000 1.236 187 G CA 0.126 45.237 45.100 0.017 0.000 0.969 187 G HN 0.280 nan 8.290 nan 0.000 0.504 188 K N -0.555 119.862 120.400 0.028 0.000 2.366 188 K HA 0.276 4.596 4.320 -0.001 0.000 0.198 188 K C 1.200 177.825 176.600 0.042 0.000 1.044 188 K CA 0.852 57.161 56.287 0.037 0.000 0.973 188 K CB 0.019 32.545 32.500 0.043 0.000 0.767 188 K HN 0.919 nan 8.250 nan 0.000 0.475 189 G N 0.552 109.372 108.800 0.033 0.000 2.434 189 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.671 189 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.671 189 G C -0.502 174.404 174.900 0.011 0.000 1.280 189 G CA -0.484 44.630 45.100 0.024 0.000 0.975 189 G HN 0.185 nan 8.290 nan 0.000 0.510 190 S N -0.945 114.751 115.700 -0.007 0.000 2.608 190 S HA 0.551 5.021 4.470 -0.001 0.000 0.261 190 S C 1.802 176.372 174.600 -0.051 0.000 1.314 190 S CA 0.130 58.316 58.200 -0.022 0.000 0.992 190 S CB 1.019 64.198 63.200 -0.034 0.000 0.935 190 S HN 0.930 nan 8.310 nan 0.000 0.564 191 I N 0.955 121.486 120.570 -0.067 0.000 2.151 191 I HA -0.232 3.938 4.170 -0.001 0.000 0.243 191 I C 2.684 178.705 176.117 -0.159 0.000 1.080 191 I CA 1.839 63.071 61.300 -0.113 0.000 1.339 191 I CB -0.861 37.046 38.000 -0.156 0.000 1.039 191 I HN 0.767 nan 8.210 nan 0.000 0.409 192 T N -0.254 114.165 114.554 -0.225 0.000 2.746 192 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 192 T C 1.728 176.273 174.700 -0.258 0.000 1.039 192 T CA 1.350 63.241 62.100 -0.347 0.000 1.142 192 T CB -0.243 68.273 68.868 -0.586 0.000 0.866 192 T HN 0.416 nan 8.240 nan 0.000 0.444 193 E N 1.028 121.127 120.200 -0.168 0.000 2.072 193 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 193 E C 2.511 179.079 176.600 -0.053 0.000 0.985 193 E CA 0.854 57.195 56.400 -0.098 0.000 0.801 193 E CB -0.095 29.581 29.700 -0.040 0.000 0.750 193 E HN 0.550 nan 8.360 nan 0.000 0.452 194 Q N 0.455 120.232 119.800 -0.038 0.000 2.167 194 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 194 Q C 2.377 178.374 176.000 -0.005 0.000 0.970 194 Q CA 0.722 56.526 55.803 0.001 0.000 0.855 194 Q CB -0.097 28.651 28.738 0.016 0.000 0.911 194 Q HN 0.321 nan 8.270 nan 0.000 0.438 195 L N 0.354 121.548 121.223 -0.049 0.000 2.046 195 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 195 L C 1.993 178.867 176.870 0.006 0.000 1.077 195 L CA 1.133 55.956 54.840 -0.028 0.000 0.747 195 L CB -0.086 41.938 42.059 -0.059 0.000 0.896 195 L HN 0.215 nan 8.230 nan 0.000 0.432 196 L N 0.050 121.248 121.223 -0.040 0.000 2.141 196 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 196 L C 2.223 179.163 176.870 0.117 0.000 1.094 196 L CA 0.843 55.669 54.840 -0.025 0.000 0.763 196 L CB -0.668 41.306 42.059 -0.143 0.000 0.908 196 L HN 0.390 nan 8.230 nan 0.000 0.437 197 N N 0.156 118.898 118.700 0.071 0.000 2.216 197 N HA -0.080 4.659 4.740 -0.001 0.000 0.183 197 N C 1.877 177.449 175.510 0.104 0.000 1.017 197 N CA 1.317 54.424 53.050 0.095 0.000 0.861 197 N CB -0.164 38.374 38.487 0.085 0.000 0.986 197 N HN 0.256 nan 8.380 nan 0.000 0.428 198 A N 0.612 123.491 122.820 0.098 0.000 1.972 198 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 198 A C 0.975 178.622 177.584 0.105 0.000 1.169 198 A CA 0.609 52.702 52.037 0.094 0.000 0.635 198 A CB -0.370 18.677 19.000 0.077 0.000 0.810 198 A HN 0.361 nan 8.150 nan 0.000 0.446 199 R N -1.721 118.876 120.500 0.161 0.000 3.205 199 R HA -0.176 4.163 4.340 -0.001 0.000 0.249 199 R C 0.213 176.570 176.300 0.095 0.000 0.937 199 R CA 0.105 56.291 56.100 0.143 0.000 0.641 199 R CB -1.971 28.346 30.300 0.028 0.000 1.114 199 R HN 0.813 nan 8.270 nan 0.000 0.451 200 A N 0.441 123.339 122.820 0.130 0.000 2.406 200 A HA 0.073 4.392 4.320 -0.001 0.000 0.243 200 A C 1.165 178.795 177.584 0.077 0.000 1.082 200 A CA 0.107 52.207 52.037 0.104 0.000 0.786 200 A CB 0.274 19.345 19.000 0.118 0.000 1.029 200 A HN 0.497 nan 8.150 nan 0.000 0.495 201 D N -0.345 120.085 120.400 0.050 0.000 2.117 201 D HA -0.037 4.602 4.640 -0.001 0.000 0.198 201 D C 0.078 176.388 176.300 0.017 0.000 0.982 201 D CA 1.605 55.612 54.000 0.012 0.000 0.828 201 D CB -0.001 40.800 40.800 0.002 0.000 0.967 201 D HN 0.215 nan 8.370 nan 0.000 0.464 202 V N 0.921 120.850 119.914 0.024 0.000 2.483 202 V HA 0.283 4.402 4.120 -0.001 0.000 0.297 202 V C -0.350 175.766 176.094 0.037 0.000 1.027 202 V CA -0.487 61.822 62.300 0.015 0.000 0.855 202 V CB 2.111 33.912 31.823 -0.038 0.000 0.995 202 V HN -0.115 nan 8.190 nan 0.000 0.424 203 T N 6.756 121.337 114.554 0.045 0.000 2.881 203 T HA 0.736 5.086 4.350 -0.001 0.000 0.291 203 T C -0.730 173.977 174.700 0.012 0.000 0.990 203 T CA -0.321 61.801 62.100 0.036 0.000 0.976 203 T CB 0.932 69.826 68.868 0.045 0.000 0.970 203 T HN 0.394 nan 8.240 nan 0.000 0.438 204 L N 2.681 123.928 121.223 0.041 0.000 2.470 204 L HA 0.859 5.198 4.340 -0.001 0.000 0.268 204 L C 0.432 177.379 176.870 0.129 0.000 0.964 204 L CA -0.574 54.332 54.840 0.110 0.000 0.839 204 L CB 2.079 44.267 42.059 0.214 0.000 1.276 204 L HN 0.900 nan 8.230 nan 0.000 0.403 205 G N 1.296 110.175 108.800 0.132 0.000 2.393 205 G HA2 0.537 4.497 3.960 -0.001 0.000 0.264 205 G HA3 0.537 4.497 3.960 -0.001 0.000 0.264 205 G C -0.900 174.060 174.900 0.100 0.000 1.221 205 G CA 0.133 45.314 45.100 0.136 0.000 0.912 205 G HN 0.758 nan 8.290 nan 0.000 0.483 206 G N -2.034 106.808 108.800 0.070 0.000 2.890 206 G HA2 0.608 4.568 3.960 -0.001 0.000 0.189 206 G HA3 0.608 4.568 3.960 -0.001 0.000 0.189 206 G C 0.998 175.921 174.900 0.039 0.000 1.342 206 G CA 0.416 45.547 45.100 0.052 0.000 1.026 206 G HN 2.313 nan 8.290 nan 0.000 0.579 207 G N -1.695 107.145 108.800 0.067 0.000 2.212 207 G HA2 0.150 4.110 3.960 -0.001 0.000 0.255 207 G HA3 0.150 4.110 3.960 -0.001 0.000 0.255 207 G C 1.060 176.069 174.900 0.181 0.000 1.062 207 G CA 0.964 46.131 45.100 0.112 0.000 0.815 207 G HN 1.586 nan 8.290 nan 0.000 0.497 208 A N -0.203 122.675 122.820 0.096 0.000 2.015 208 A HA 0.109 4.429 4.320 -0.001 0.000 0.219 208 A C 2.170 179.867 177.584 0.189 0.000 1.163 208 A CA 2.258 54.351 52.037 0.094 0.000 0.646 208 A CB -0.289 18.681 19.000 -0.051 0.000 0.806 208 A HN 0.709 nan 8.150 nan 0.000 0.448 209 K N -0.463 120.017 120.400 0.134 0.000 2.059 209 K HA -0.209 4.111 4.320 -0.001 0.000 0.212 209 K C 1.693 178.363 176.600 0.117 0.000 1.050 209 K CA 2.102 58.453 56.287 0.108 0.000 0.927 209 K CB -0.385 32.169 32.500 0.090 0.000 0.714 209 K HN 0.424 nan 8.250 nan 0.000 0.447 210 T N 0.455 115.086 114.554 0.128 0.000 3.035 210 T HA -0.038 4.312 4.350 -0.001 0.000 0.268 210 T C 1.141 175.810 174.700 -0.052 0.000 1.109 210 T CA 0.736 62.851 62.100 0.025 0.000 1.119 210 T CB -0.193 68.664 68.868 -0.018 0.000 0.900 210 T HN 0.174 nan 8.240 nan 0.000 0.503 211 F N 1.405 121.332 119.950 -0.040 0.000 2.641 211 F HA 0.176 4.703 4.527 -0.001 0.000 0.298 211 F C 2.260 178.032 175.800 -0.046 0.000 1.146 211 F CA 0.090 58.051 58.000 -0.065 0.000 1.464 211 F CB -0.389 38.550 39.000 -0.101 0.000 1.101 211 F HN 0.151 nan 8.300 nan 0.000 0.585 212 A N -0.918 121.970 122.820 0.113 0.000 2.218 212 A HA 0.032 4.352 4.320 -0.001 0.000 0.209 212 A C 1.011 178.615 177.584 0.035 0.000 1.168 212 A CA -0.036 52.040 52.037 0.065 0.000 0.804 212 A CB -0.432 18.599 19.000 0.051 0.000 0.834 212 A HN 0.223 nan 8.150 nan 0.000 0.482 213 E N 1.143 121.351 120.200 0.013 0.000 2.404 213 E HA 0.254 4.603 4.350 -0.001 0.000 0.261 213 E C -0.051 176.551 176.600 0.003 0.000 1.074 213 E CA 0.359 56.758 56.400 -0.002 0.000 0.917 213 E CB 0.614 30.299 29.700 -0.024 0.000 0.965 213 E HN 0.445 nan 8.360 nan 0.000 0.433 214 T N -1.295 113.266 114.554 0.012 0.000 2.867 214 T HA 0.589 4.938 4.350 -0.001 0.000 0.282 214 T C -0.012 174.705 174.700 0.027 0.000 1.000 214 T CA -1.086 61.029 62.100 0.026 0.000 1.042 214 T CB 1.636 70.522 68.868 0.031 0.000 0.973 214 T HN 0.461 nan 8.240 nan 0.000 0.465 215 A N 2.186 125.036 122.820 0.050 0.000 2.407 215 A HA 0.492 4.811 4.320 -0.001 0.000 0.248 215 A C 1.550 179.166 177.584 0.052 0.000 1.082 215 A CA -0.095 51.977 52.037 0.059 0.000 0.785 215 A CB -0.032 19.038 19.000 0.116 0.000 1.020 215 A HN 1.149 nan 8.150 nan 0.000 0.489 216 T N -1.378 113.200 114.554 0.041 0.000 3.065 216 T HA 0.523 4.872 4.350 -0.001 0.000 0.252 216 T C 0.559 175.277 174.700 0.029 0.000 1.099 216 T CA 0.868 62.985 62.100 0.029 0.000 1.063 216 T CB -0.219 68.661 68.868 0.020 0.000 0.948 216 T HN 1.765 nan 8.240 nan 0.000 0.506 217 A N -0.621 122.224 122.820 0.041 0.000 2.506 217 A HA 0.804 5.124 4.320 -0.001 0.000 0.305 217 A C 0.409 178.017 177.584 0.040 0.000 1.166 217 A CA -0.227 51.827 52.037 0.029 0.000 0.638 217 A CB 0.523 19.535 19.000 0.019 0.000 1.336 217 A HN 1.488 nan 8.150 nan 0.000 0.493 218 G N -0.655 108.145 108.800 0.000 0.000 2.741 218 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.222 218 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.222 218 G C 0.606 175.421 174.900 -0.142 0.000 1.364 218 G CA 0.972 46.051 45.100 -0.035 0.000 0.866 218 G HN 1.446 nan 8.290 nan 0.000 0.555 219 E N -0.844 119.133 120.200 -0.370 0.000 2.160 219 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 219 E C 1.004 177.158 176.600 -0.744 0.000 0.991 219 E CA 1.787 57.720 56.400 -0.778 0.000 0.810 219 E CB -0.076 28.781 29.700 -1.405 0.000 0.742 219 E HN 0.523 nan 8.360 nan 0.000 0.466 220 W N 2.166 123.475 121.300 0.015 0.000 2.817 220 W HA 0.226 4.886 4.660 -0.000 0.000 0.433 220 W C 0.135 176.660 176.519 0.010 0.000 0.838 220 W CA -0.728 56.626 57.345 0.016 0.000 2.356 220 W CB -0.491 28.983 29.460 0.023 0.000 1.216 220 W HN 0.143 nan 8.180 nan 0.000 0.793 221 Q N 0.247 120.111 119.800 0.105 0.000 2.361 221 Q HA 0.304 4.643 4.340 -0.001 0.000 0.276 221 Q C 1.446 177.493 176.000 0.078 0.000 1.022 221 Q CA 1.853 57.704 55.803 0.081 0.000 0.898 221 Q CB 0.846 29.603 28.738 0.031 0.000 1.246 221 Q HN 0.500 nan 8.270 nan 0.000 0.410 222 G N 2.800 111.641 108.800 0.068 0.000 2.267 222 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.257 222 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.257 222 G C -0.204 174.737 174.900 0.069 0.000 0.998 222 G CA 0.710 45.843 45.100 0.056 0.000 0.620 222 G HN 0.725 nan 8.290 nan 0.000 0.529 223 K N 0.912 121.375 120.400 0.105 0.000 2.106 223 K HA 0.652 4.971 4.320 -0.001 0.000 0.246 223 K C 0.493 177.140 176.600 0.079 0.000 0.987 223 K CA -0.048 56.299 56.287 0.101 0.000 0.904 223 K CB 0.987 33.566 32.500 0.132 0.000 1.071 223 K HN 0.355 nan 8.250 nan 0.000 0.453 224 T N -1.032 113.556 114.554 0.057 0.000 2.868 224 T HA 0.151 4.500 4.350 -0.001 0.000 0.292 224 T C 1.531 176.252 174.700 0.035 0.000 1.028 224 T CA -0.799 61.327 62.100 0.043 0.000 1.059 224 T CB 0.392 69.286 68.868 0.044 0.000 0.991 224 T HN 0.578 nan 8.240 nan 0.000 0.531 225 L N 0.077 121.314 121.223 0.023 0.000 2.131 225 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 225 L C 3.114 180.047 176.870 0.106 0.000 1.092 225 L CA 1.313 56.156 54.840 0.005 0.000 0.759 225 L CB -0.655 41.328 42.059 -0.125 0.000 0.903 225 L HN 0.772 nan 8.230 nan 0.000 0.435 226 R N 0.766 121.361 120.500 0.159 0.000 2.081 226 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 226 R C 2.133 178.422 176.300 -0.017 0.000 1.131 226 R CA 1.642 57.781 56.100 0.065 0.000 0.960 226 R CB -0.053 30.259 30.300 0.020 0.000 0.856 226 R HN 0.405 nan 8.270 nan 0.000 0.436 227 E N 0.006 120.204 120.200 -0.003 0.000 2.110 227 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 227 E C 2.032 178.600 176.600 -0.053 0.000 0.988 227 E CA 1.321 57.718 56.400 -0.006 0.000 0.804 227 E CB -0.061 29.657 29.700 0.031 0.000 0.745 227 E HN 0.465 nan 8.360 nan 0.000 0.458 228 Q N 0.597 120.323 119.800 -0.122 0.000 2.119 228 Q HA -0.149 4.191 4.340 -0.001 0.000 0.201 228 Q C 2.113 177.899 176.000 -0.357 0.000 0.972 228 Q CA 1.206 56.764 55.803 -0.408 0.000 0.847 228 Q CB -0.067 28.366 28.738 -0.509 0.000 0.903 228 Q HN 0.227 nan 8.270 nan 0.000 0.433 229 A N 0.735 123.440 122.820 -0.192 0.000 1.877 229 A HA -0.254 4.066 4.320 -0.001 0.000 0.216 229 A C 1.958 179.559 177.584 0.029 0.000 1.186 229 A CA 1.693 53.649 52.037 -0.134 0.000 0.620 229 A CB -0.572 18.282 19.000 -0.243 0.000 0.822 229 A HN 0.539 nan 8.150 nan 0.000 0.443 230 Q N -0.742 119.043 119.800 -0.024 0.000 2.084 230 Q HA -0.065 4.275 4.340 -0.001 0.000 0.202 230 Q C 2.400 178.413 176.000 0.021 0.000 0.978 230 Q CA 1.414 57.223 55.803 0.010 0.000 0.844 230 Q CB -0.400 28.334 28.738 -0.006 0.000 0.898 230 Q HN 0.681 nan 8.270 nan 0.000 0.426 231 A N 1.267 124.084 122.820 -0.004 0.000 1.978 231 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 231 A C 1.760 179.379 177.584 0.059 0.000 1.170 231 A CA 1.342 53.411 52.037 0.053 0.000 0.636 231 A CB -0.359 18.707 19.000 0.111 0.000 0.810 231 A HN 0.253 nan 8.150 nan 0.000 0.448 232 R N -1.259 119.232 120.500 -0.016 0.000 2.313 232 R HA 0.271 4.611 4.340 -0.001 0.000 0.199 232 R C 1.191 177.486 176.300 -0.009 0.000 0.958 232 R CA 0.516 56.622 56.100 0.011 0.000 1.047 232 R CB -0.138 30.126 30.300 -0.060 0.000 0.955 232 R HN 0.665 nan 8.270 nan 0.000 0.481 233 G N -0.078 108.727 108.800 0.008 0.000 2.157 233 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.239 233 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.239 233 G C -0.314 174.531 174.900 -0.092 0.000 0.982 233 G CA -0.489 44.582 45.100 -0.050 0.000 0.650 233 G HN 0.277 nan 8.290 nan 0.000 0.527 234 Y N 1.559 121.822 120.300 -0.062 0.000 2.346 234 Y HA 0.445 4.995 4.550 -0.001 0.000 0.330 234 Y C 1.320 177.176 175.900 -0.073 0.000 1.178 234 Y CA 0.045 58.103 58.100 -0.070 0.000 1.331 234 Y CB 0.721 39.126 38.460 -0.093 0.000 1.253 234 Y HN 0.343 nan 8.280 nan 0.000 0.529 235 Q N 3.652 123.500 119.800 0.079 0.000 2.294 235 Q HA 0.417 4.756 4.340 -0.001 0.000 0.257 235 Q C -1.416 174.582 176.000 -0.004 0.000 0.955 235 Q CA -0.579 55.237 55.803 0.021 0.000 0.936 235 Q CB 1.000 29.738 28.738 -0.001 0.000 1.188 235 Q HN 0.479 nan 8.270 nan 0.000 0.420 236 L N 3.399 124.594 121.223 -0.047 0.000 2.275 236 L HA 0.427 4.766 4.340 -0.001 0.000 0.288 236 L C -0.355 176.442 176.870 -0.121 0.000 1.046 236 L CA -0.611 54.154 54.840 -0.125 0.000 0.805 236 L CB 1.623 43.587 42.059 -0.159 0.000 1.193 236 L HN 0.526 nan 8.230 nan 0.000 0.426 237 V N 0.024 119.835 119.914 -0.173 0.000 2.769 237 V HA 0.815 4.935 4.120 -0.001 0.000 0.312 237 V C 0.168 176.101 176.094 -0.270 0.000 1.061 237 V CA -0.071 62.153 62.300 -0.128 0.000 0.931 237 V CB 1.866 33.682 31.823 -0.011 0.000 1.010 237 V HN 0.749 nan 8.190 nan 0.000 0.433 238 S N 0.051 115.683 115.700 -0.115 0.000 2.960 238 S HA 0.412 4.881 4.470 -0.001 0.000 0.256 238 S C -0.244 174.472 174.600 0.193 0.000 1.017 238 S CA 0.219 58.347 58.200 -0.121 0.000 1.144 238 S CB -0.440 62.694 63.200 -0.109 0.000 1.109 238 S HN 1.247 nan 8.310 nan 0.000 0.638 239 D N -0.573 120.026 120.400 0.331 0.000 2.639 239 D HA 0.655 5.295 4.640 -0.001 0.000 0.271 239 D C 0.748 177.157 176.300 0.181 0.000 1.254 239 D CA -0.315 53.841 54.000 0.259 0.000 0.810 239 D CB 0.836 41.702 40.800 0.111 0.000 1.351 239 D HN -0.013 nan 8.370 nan 0.000 0.427 240 A N 0.166 122.987 122.820 0.001 0.000 2.015 240 A HA 0.229 4.549 4.320 -0.001 0.000 0.219 240 A C 2.055 179.628 177.584 -0.018 0.000 1.163 240 A CA 2.165 54.155 52.037 -0.078 0.000 0.646 240 A CB -1.118 17.807 19.000 -0.124 0.000 0.806 240 A HN 0.738 nan 8.150 nan 0.000 0.448 241 A N -0.164 122.660 122.820 0.007 0.000 1.855 241 A HA -0.047 4.273 4.320 -0.001 0.000 0.215 241 A C 2.443 180.039 177.584 0.019 0.000 1.191 241 A CA 1.972 54.013 52.037 0.006 0.000 0.613 241 A CB -0.969 18.036 19.000 0.008 0.000 0.829 241 A HN 0.478 nan 8.150 nan 0.000 0.442 242 S N -0.067 115.657 115.700 0.041 0.000 2.365 242 S HA -0.204 4.266 4.470 -0.001 0.000 0.225 242 S C 1.871 176.504 174.600 0.054 0.000 1.039 242 S CA 1.589 59.815 58.200 0.043 0.000 1.033 242 S CB -0.616 62.616 63.200 0.052 0.000 0.887 242 S HN 0.492 nan 8.310 nan 0.000 0.447 243 L N 2.751 124.033 121.223 0.099 0.000 2.042 243 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 243 L C 1.711 178.594 176.870 0.023 0.000 1.076 243 L CA 1.729 56.625 54.840 0.093 0.000 0.749 243 L CB -0.852 41.276 42.059 0.115 0.000 0.893 243 L HN 0.147 nan 8.230 nan 0.000 0.432 244 N N -0.863 117.837 118.700 0.001 0.000 2.309 244 N HA -0.107 4.632 4.740 -0.001 0.000 0.182 244 N C 1.833 177.337 175.510 -0.010 0.000 1.018 244 N CA 1.264 54.304 53.050 -0.016 0.000 0.876 244 N CB -0.072 38.401 38.487 -0.024 0.000 0.972 244 N HN 0.387 nan 8.380 nan 0.000 0.434 245 S N 0.238 115.937 115.700 -0.001 0.000 2.402 245 S HA -0.007 4.462 4.470 -0.001 0.000 0.229 245 S C 0.926 175.523 174.600 -0.005 0.000 1.021 245 S CA 0.130 58.329 58.200 -0.002 0.000 0.974 245 S CB 0.087 63.288 63.200 0.002 0.000 0.800 245 S HN 0.036 nan 8.310 nan 0.000 0.484 246 V N 3.141 123.053 119.914 -0.003 0.000 2.617 246 V HA 0.021 4.141 4.120 -0.001 0.000 0.304 246 V C 1.557 177.640 176.094 -0.017 0.000 1.040 246 V CA 1.083 63.377 62.300 -0.009 0.000 1.149 246 V CB 0.636 32.456 31.823 -0.005 0.000 0.914 246 V HN 0.615 nan 8.190 nan 0.000 0.487 247 T N 0.572 115.115 114.554 -0.018 0.000 2.955 247 T HA 0.288 4.637 4.350 -0.001 0.000 0.251 247 T C 0.357 175.042 174.700 -0.025 0.000 1.002 247 T CA -0.030 62.057 62.100 -0.021 0.000 0.970 247 T CB 0.449 69.308 68.868 -0.015 0.000 1.091 247 T HN 0.611 nan 8.240 nan 0.000 0.495 248 E N 0.053 120.238 120.200 -0.025 0.000 2.340 248 E HA 0.690 5.040 4.350 -0.001 0.000 0.273 248 E C -1.877 174.703 176.600 -0.032 0.000 0.891 248 E CA -1.111 55.273 56.400 -0.028 0.000 0.757 248 E CB 2.401 32.088 29.700 -0.022 0.000 1.231 248 E HN 0.399 nan 8.360 nan 0.000 0.439 249 A N 3.215 126.012 122.820 -0.038 0.000 2.466 249 A HA 0.587 4.907 4.320 -0.001 0.000 0.284 249 A C -1.338 176.222 177.584 -0.040 0.000 1.049 249 A CA -0.788 51.225 52.037 -0.040 0.000 0.760 249 A CB 0.528 19.503 19.000 -0.042 0.000 1.274 249 A HN 0.677 nan 8.150 nan 0.000 0.412 250 N N 0.688 119.361 118.700 -0.045 0.000 3.277 250 N HA 0.258 4.998 4.740 -0.001 0.000 0.278 250 N C 0.293 175.764 175.510 -0.065 0.000 1.544 250 N CA -0.703 52.323 53.050 -0.041 0.000 0.869 250 N CB 0.358 38.828 38.487 -0.028 0.000 1.584 250 N HN 0.114 nan 8.380 nan 0.000 0.564 251 Q N -0.558 119.210 119.800 -0.053 0.000 2.234 251 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 251 Q C 0.853 176.796 176.000 -0.095 0.000 0.980 251 Q CA 1.835 57.595 55.803 -0.071 0.000 0.869 251 Q CB -0.303 28.414 28.738 -0.036 0.000 0.912 251 Q HN 0.641 nan 8.270 nan 0.000 0.436 252 Q N 0.070 119.826 119.800 -0.073 0.000 2.163 252 Q HA 0.051 4.390 4.340 -0.001 0.000 0.198 252 Q C 0.295 176.237 176.000 -0.097 0.000 0.954 252 Q CA 0.972 56.733 55.803 -0.070 0.000 0.851 252 Q CB 0.375 29.088 28.738 -0.042 0.000 0.928 252 Q HN 0.025 nan 8.270 nan 0.000 0.459 253 K N 0.877 121.219 120.400 -0.096 0.000 2.753 253 K HA 0.277 4.597 4.320 -0.001 0.000 0.185 253 K C -2.686 173.847 176.600 -0.112 0.000 1.071 253 K CA -1.679 54.549 56.287 -0.099 0.000 0.999 253 K CB 1.756 34.222 32.500 -0.056 0.000 1.244 253 K HN 0.030 nan 8.250 nan 0.000 0.594 254 P HA 0.077 nan 4.420 nan 0.000 0.277 254 P C -0.887 176.398 177.300 -0.025 0.000 1.240 254 P CA -0.740 62.268 63.100 -0.154 0.000 0.798 254 P CB 1.007 32.490 31.700 -0.362 0.000 0.979 255 L N 3.488 124.734 121.223 0.039 0.000 2.275 255 L HA 0.491 4.831 4.340 -0.001 0.000 0.288 255 L C -0.917 176.010 176.870 0.096 0.000 1.046 255 L CA -0.580 54.297 54.840 0.060 0.000 0.805 255 L CB 0.533 42.602 42.059 0.015 0.000 1.193 255 L HN 0.181 nan 8.230 nan 0.000 0.426 256 L N 5.264 126.508 121.223 0.036 0.000 2.377 256 L HA 0.763 5.102 4.340 -0.001 0.000 0.270 256 L C -0.211 176.509 176.870 -0.249 0.000 0.991 256 L CA -0.015 54.760 54.840 -0.108 0.000 0.851 256 L CB 1.386 43.310 42.059 -0.225 0.000 1.218 256 L HN 0.671 nan 8.230 nan 0.000 0.420 257 G N 5.936 114.552 108.800 -0.308 0.000 2.347 257 G HA2 0.579 4.539 3.960 -0.001 0.000 0.314 257 G HA3 0.579 4.539 3.960 -0.001 0.000 0.314 257 G C -1.101 173.252 174.900 -0.912 0.000 1.126 257 G CA -0.420 44.273 45.100 -0.678 0.000 0.929 257 G HN 0.522 nan 8.290 nan 0.000 0.441 258 L N 2.939 123.565 121.223 -0.995 0.000 2.324 258 L HA 0.364 4.704 4.340 -0.001 0.000 0.274 258 L C -0.140 176.349 176.870 -0.635 0.000 1.012 258 L CA -0.680 53.757 54.840 -0.671 0.000 0.859 258 L CB 1.156 42.895 42.059 -0.533 0.000 1.224 258 L HN 0.528 nan 8.230 nan 0.000 0.429 259 F N 1.458 121.367 119.950 -0.067 0.000 2.695 259 F HA 0.490 5.016 4.527 -0.000 0.000 0.303 259 F C 1.081 176.864 175.800 -0.030 0.000 1.091 259 F CA -0.279 57.692 58.000 -0.047 0.000 1.300 259 F CB 0.430 39.405 39.000 -0.042 0.000 1.071 259 F HN 0.454 nan 8.300 nan 0.000 0.578 260 A N -0.730 122.140 122.820 0.083 0.000 2.610 260 A HA 0.467 4.787 4.320 -0.001 0.000 0.291 260 A C -0.115 177.489 177.584 0.033 0.000 1.086 260 A CA -0.547 51.528 52.037 0.062 0.000 0.677 260 A CB 0.376 19.422 19.000 0.077 0.000 1.278 260 A HN -0.062 nan 8.150 nan 0.000 0.414 261 D N 0.052 120.475 120.400 0.038 0.000 2.117 261 D HA 0.169 4.809 4.640 -0.001 0.000 0.198 261 D C 1.407 177.748 176.300 0.068 0.000 0.982 261 D CA 2.568 56.596 54.000 0.045 0.000 0.828 261 D CB 0.170 40.994 40.800 0.040 0.000 0.967 261 D HN 0.709 nan 8.370 nan 0.000 0.464 262 G N -0.954 107.886 108.800 0.068 0.000 3.414 262 G HA2 0.172 4.131 3.960 -0.001 0.000 0.189 262 G HA3 0.172 4.131 3.960 -0.001 0.000 0.189 262 G C 0.010 174.957 174.900 0.078 0.000 1.329 262 G CA -0.408 44.742 45.100 0.083 0.000 0.851 262 G HN -0.008 nan 8.290 nan 0.000 0.671 263 N N 0.332 119.077 118.700 0.075 0.000 2.467 263 N HA 0.291 5.030 4.740 -0.001 0.000 0.262 263 N C 0.109 175.655 175.510 0.060 0.000 1.234 263 N CA 0.011 53.102 53.050 0.068 0.000 0.952 263 N CB 0.988 39.515 38.487 0.065 0.000 1.158 263 N HN 0.257 nan 8.380 nan 0.000 0.463 264 M N 1.617 121.251 119.600 0.056 0.000 2.228 264 M HA 0.219 4.699 4.480 -0.001 0.000 0.326 264 M C -1.810 174.508 176.300 0.030 0.000 1.122 264 M CA -1.269 54.061 55.300 0.049 0.000 1.161 264 M CB 0.266 32.895 32.600 0.047 0.000 1.437 264 M HN 0.283 nan 8.290 nan 0.000 0.465 265 P HA 0.113 nan 4.420 nan 0.000 0.268 265 P C -0.822 176.482 177.300 0.007 0.000 1.205 265 P CA -0.411 62.701 63.100 0.021 0.000 0.771 265 P CB 0.104 31.817 31.700 0.022 0.000 0.858 266 V N 1.216 121.137 119.914 0.011 0.000 3.003 266 V HA 0.255 4.375 4.120 -0.001 0.000 0.305 266 V C 1.949 178.047 176.094 0.007 0.000 1.078 266 V CA -0.435 61.862 62.300 -0.006 0.000 1.083 266 V CB 0.500 32.326 31.823 0.005 0.000 1.039 266 V HN 0.571 nan 8.190 nan 0.000 0.481 267 R N 1.395 121.866 120.500 -0.048 0.000 2.075 267 R HA 0.001 4.341 4.340 -0.001 0.000 0.232 267 R C -0.145 176.284 176.300 0.215 0.000 1.126 267 R CA 1.217 57.293 56.100 -0.040 0.000 0.963 267 R CB 0.147 30.266 30.300 -0.302 0.000 0.858 267 R HN 0.739 nan 8.270 nan 0.000 0.435 268 W N 0.317 121.609 121.300 -0.013 0.000 2.844 268 W HA 0.460 5.120 4.660 -0.001 0.000 0.340 268 W C -0.955 175.552 176.519 -0.019 0.000 1.093 268 W CA -1.043 56.293 57.345 -0.015 0.000 1.212 268 W CB 0.781 30.225 29.460 -0.026 0.000 1.422 268 W HN -0.091 nan 8.180 nan 0.000 0.515 269 L N 2.115 123.463 121.223 0.209 0.000 2.334 269 L HA 0.997 5.337 4.340 -0.001 0.000 0.273 269 L C 0.604 177.513 176.870 0.066 0.000 1.013 269 L CA -0.652 54.251 54.840 0.105 0.000 0.816 269 L CB 1.699 43.795 42.059 0.063 0.000 1.278 269 L HN 0.529 nan 8.230 nan 0.000 0.431 270 G N 1.516 110.346 108.800 0.050 0.000 2.646 270 G HA2 0.643 4.602 3.960 -0.001 0.000 0.291 270 G HA3 0.643 4.602 3.960 -0.001 0.000 0.291 270 G C -3.155 171.759 174.900 0.023 0.000 1.445 270 G CA -0.716 44.401 45.100 0.028 0.000 0.814 270 G HN 0.286 nan 8.290 nan 0.000 0.495 271 P HA 0.316 nan 4.420 nan 0.000 0.276 271 P C -0.379 176.928 177.300 0.012 0.000 1.252 271 P CA -0.537 62.573 63.100 0.017 0.000 0.802 271 P CB 1.250 32.962 31.700 0.020 0.000 1.035 272 K N 0.573 120.974 120.400 0.002 0.000 2.319 272 K HA 0.404 4.724 4.320 -0.001 0.000 0.265 272 K C 0.117 176.718 176.600 0.002 0.000 1.000 272 K CA -0.464 55.812 56.287 -0.019 0.000 0.943 272 K CB 0.251 32.737 32.500 -0.023 0.000 0.950 272 K HN 0.561 nan 8.250 nan 0.000 0.485 273 A N 1.986 124.799 122.820 -0.013 0.000 2.366 273 A HA 0.309 4.629 4.320 -0.001 0.000 0.249 273 A C -0.051 177.568 177.584 0.059 0.000 1.084 273 A CA 0.018 52.087 52.037 0.054 0.000 0.794 273 A CB 0.312 19.383 19.000 0.119 0.000 1.034 273 A HN 0.851 nan 8.150 nan 0.000 0.491 274 T N -1.790 112.819 114.554 0.092 0.000 2.838 274 T HA 0.498 4.847 4.350 -0.001 0.000 0.292 274 T C -0.595 174.191 174.700 0.143 0.000 1.113 274 T CA -0.509 61.656 62.100 0.107 0.000 1.008 274 T CB 0.699 69.621 68.868 0.091 0.000 1.259 274 T HN 0.636 nan 8.240 nan 0.000 0.520 275 Y N 1.723 122.041 120.300 0.029 0.000 2.569 275 Y HA 0.165 4.714 4.550 -0.000 0.000 0.332 275 Y C 1.311 177.250 175.900 0.065 0.000 1.120 275 Y CA 0.791 58.886 58.100 -0.009 0.000 1.416 275 Y CB -0.554 37.837 38.460 -0.116 0.000 1.210 275 Y HN 0.997 nan 8.280 nan 0.000 0.528 276 H N 2.013 120.754 119.070 -0.548 0.000 2.921 276 H HA -0.235 4.321 4.556 -0.000 0.000 0.281 276 H C 1.540 176.787 175.328 -0.134 0.000 1.165 276 H CA -0.026 55.797 56.048 -0.375 0.000 1.151 276 H CB -1.162 28.335 29.762 -0.441 0.000 1.311 276 H HN 1.010 nan 8.280 nan 0.000 0.361 277 G N 1.381 110.212 108.800 0.053 0.000 2.462 277 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.220 277 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.220 277 G C 1.603 176.524 174.900 0.036 0.000 1.121 277 G CA 1.011 46.145 45.100 0.056 0.000 0.758 277 G HN 0.708 nan 8.290 nan 0.000 0.559 278 N N 0.298 119.008 118.700 0.018 0.000 2.515 278 N HA 0.052 4.792 4.740 -0.001 0.000 0.185 278 N C 1.648 177.146 175.510 -0.020 0.000 1.109 278 N CA 0.628 53.679 53.050 0.002 0.000 0.903 278 N CB 0.043 38.526 38.487 -0.006 0.000 0.969 278 N HN 0.411 nan 8.380 nan 0.000 0.450 279 I N 0.165 120.716 120.570 -0.032 0.000 3.718 279 I HA 0.028 4.198 4.170 -0.001 0.000 0.297 279 I C 1.319 177.431 176.117 -0.008 0.000 1.220 279 I CA 0.234 61.506 61.300 -0.046 0.000 1.381 279 I CB 0.252 38.182 38.000 -0.118 0.000 1.238 279 I HN -0.194 nan 8.210 nan 0.000 0.448 280 D N 1.248 121.659 120.400 0.018 0.000 2.110 280 D HA 0.005 4.644 4.640 -0.001 0.000 0.202 280 D C 0.827 177.145 176.300 0.030 0.000 0.975 280 D CA 1.074 55.095 54.000 0.036 0.000 0.839 280 D CB -0.017 40.821 40.800 0.064 0.000 0.996 280 D HN 0.136 nan 8.370 nan 0.000 0.464 281 K N 1.625 122.044 120.400 0.032 0.000 2.144 281 K HA 0.277 4.597 4.320 -0.001 0.000 0.270 281 K C -2.160 174.454 176.600 0.024 0.000 1.005 281 K CA -1.400 54.905 56.287 0.030 0.000 0.932 281 K CB 1.016 33.538 32.500 0.037 0.000 1.021 281 K HN 0.011 nan 8.250 nan 0.000 0.462 282 P HA 0.036 nan 4.420 nan 0.000 0.273 282 P C -0.971 176.344 177.300 0.025 0.000 1.250 282 P CA -0.480 62.631 63.100 0.018 0.000 0.793 282 P CB 0.515 32.224 31.700 0.015 0.000 1.011 283 A N 0.951 123.785 122.820 0.024 0.000 2.462 283 A HA 0.308 4.628 4.320 -0.001 0.000 0.243 283 A C 0.142 177.750 177.584 0.040 0.000 1.076 283 A CA -0.315 51.743 52.037 0.035 0.000 0.773 283 A CB -0.252 18.767 19.000 0.033 0.000 1.010 283 A HN 0.334 nan 8.150 nan 0.000 0.493 284 V N 2.317 122.265 119.914 0.057 0.000 2.481 284 V HA 0.397 4.517 4.120 -0.001 0.000 0.286 284 V C 0.485 176.632 176.094 0.089 0.000 1.042 284 V CA -0.231 62.103 62.300 0.057 0.000 0.928 284 V CB 1.445 33.297 31.823 0.049 0.000 0.986 284 V HN 0.903 nan 8.190 nan 0.000 0.462 285 T N 3.876 118.465 114.554 0.058 0.000 2.758 285 T HA 0.287 4.636 4.350 -0.001 0.000 0.285 285 T C 0.002 174.700 174.700 -0.003 0.000 0.981 285 T CA -0.278 61.864 62.100 0.068 0.000 0.965 285 T CB 0.623 69.495 68.868 0.006 0.000 0.927 285 T HN 0.770 nan 8.240 nan 0.000 0.448 286 c N 2.825 121.404 118.600 -0.035 0.000 2.676 286 c HA 0.580 5.150 4.570 -0.001 0.000 0.416 286 c C 1.266 175.156 174.090 -0.334 0.000 1.299 286 c CA -0.357 55.842 56.329 -0.217 0.000 2.048 286 c CB -0.006 42.245 42.510 -0.433 0.000 2.713 286 c HN 0.871 nan 8.230 nan 0.000 0.624 287 T N 2.559 116.953 114.554 -0.266 0.000 2.893 287 T HA 0.478 4.827 4.350 -0.001 0.000 0.293 287 T C -2.859 171.746 174.700 -0.158 0.000 1.027 287 T CA -1.218 60.746 62.100 -0.227 0.000 0.988 287 T CB 1.449 70.258 68.868 -0.099 0.000 1.043 287 T HN 0.364 nan 8.240 nan 0.000 0.461 288 P HA 0.141 nan 4.420 nan 0.000 0.265 288 P C -0.760 176.598 177.300 0.096 0.000 1.193 288 P CA -0.216 62.938 63.100 0.090 0.000 0.765 288 P CB 0.300 32.045 31.700 0.076 0.000 0.823 289 N N 4.898 123.686 118.700 0.148 0.000 2.420 289 N HA 0.083 4.823 4.740 -0.001 0.000 0.262 289 N C -1.603 173.946 175.510 0.066 0.000 1.144 289 N CA -2.121 50.986 53.050 0.096 0.000 0.952 289 N CB 0.223 38.771 38.487 0.101 0.000 1.081 289 N HN 0.177 nan 8.380 nan 0.000 0.480 290 P HA -0.120 nan 4.420 nan 0.000 0.220 290 P C 0.406 177.724 177.300 0.030 0.000 1.148 290 P CA 1.279 64.399 63.100 0.033 0.000 0.803 290 P CB 0.223 31.937 31.700 0.024 0.000 0.782 291 Q N -0.070 119.749 119.800 0.032 0.000 2.482 291 Q HA -0.015 4.325 4.340 -0.001 0.000 0.209 291 Q C 2.069 178.084 176.000 0.026 0.000 0.961 291 Q CA 0.237 56.056 55.803 0.027 0.000 0.945 291 Q CB -0.507 28.247 28.738 0.027 0.000 1.012 291 Q HN 0.469 nan 8.270 nan 0.000 0.515 292 R N 1.285 121.804 120.500 0.031 0.000 2.094 292 R HA -0.144 4.196 4.340 -0.001 0.000 0.239 292 R C 0.319 176.623 176.300 0.007 0.000 1.137 292 R CA 1.152 57.266 56.100 0.023 0.000 0.943 292 R CB -0.542 29.778 30.300 0.035 0.000 0.850 292 R HN 0.112 nan 8.270 nan 0.000 0.433 293 N N -0.433 118.271 118.700 0.007 0.000 4.497 293 N HA -0.134 4.606 4.740 -0.001 0.000 0.341 293 N C -0.885 174.616 175.510 -0.016 0.000 1.998 293 N CA 0.689 53.739 53.050 -0.001 0.000 2.907 293 N CB -0.349 38.140 38.487 0.003 0.000 0.374 293 N HN 0.327 nan 8.380 nan 0.000 0.762 294 D N 0.305 120.698 120.400 -0.013 0.000 2.234 294 D HA 0.005 4.645 4.640 -0.001 0.000 0.205 294 D C 1.710 177.992 176.300 -0.029 0.000 0.962 294 D CA 1.671 55.659 54.000 -0.020 0.000 0.855 294 D CB 0.066 40.860 40.800 -0.010 0.000 0.951 294 D HN 0.545 nan 8.370 nan 0.000 0.500 295 S N -0.910 114.778 115.700 -0.020 0.000 2.470 295 S HA 0.041 4.510 4.470 -0.001 0.000 0.225 295 S C 0.952 175.535 174.600 -0.028 0.000 1.006 295 S CA -0.193 58.000 58.200 -0.012 0.000 0.934 295 S CB 0.322 63.527 63.200 0.008 0.000 0.778 295 S HN -0.102 nan 8.310 nan 0.000 0.517 296 V N 5.127 125.011 119.914 -0.051 0.000 2.350 296 V HA 0.398 4.517 4.120 -0.001 0.000 0.276 296 V C -2.329 173.653 176.094 -0.188 0.000 1.028 296 V CA -2.168 60.071 62.300 -0.103 0.000 0.860 296 V CB 1.079 32.874 31.823 -0.048 0.000 0.990 296 V HN 0.247 nan 8.190 nan 0.000 0.453 297 P HA 0.222 nan 4.420 nan 0.000 0.275 297 P C 0.012 177.153 177.300 -0.265 0.000 1.228 297 P CA -0.006 62.884 63.100 -0.350 0.000 0.786 297 P CB 0.658 32.023 31.700 -0.558 0.000 0.927 298 T N -0.573 113.872 114.554 -0.183 0.000 2.862 298 T HA 0.177 4.526 4.350 -0.001 0.000 0.276 298 T C 1.246 175.858 174.700 -0.147 0.000 0.974 298 T CA -0.698 61.317 62.100 -0.141 0.000 0.966 298 T CB 0.281 69.088 68.868 -0.102 0.000 1.072 298 T HN 0.150 nan 8.240 nan 0.000 0.538 299 L N 1.257 122.406 121.223 -0.123 0.000 2.043 299 L HA 0.030 4.370 4.340 -0.001 0.000 0.212 299 L C 2.782 179.585 176.870 -0.111 0.000 1.075 299 L CA 2.524 57.297 54.840 -0.113 0.000 0.752 299 L CB -1.419 40.576 42.059 -0.107 0.000 0.891 299 L HN 0.936 nan 8.230 nan 0.000 0.432 300 A N -1.585 121.171 122.820 -0.107 0.000 1.930 300 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 300 A C 2.193 179.718 177.584 -0.098 0.000 1.175 300 A CA 1.633 53.613 52.037 -0.096 0.000 0.627 300 A CB -0.481 18.470 19.000 -0.082 0.000 0.815 300 A HN 0.642 nan 8.150 nan 0.000 0.443 301 Q N -0.963 118.772 119.800 -0.109 0.000 2.079 301 Q HA -0.083 4.257 4.340 -0.001 0.000 0.200 301 Q C 2.204 178.126 176.000 -0.129 0.000 0.974 301 Q CA 1.599 57.333 55.803 -0.115 0.000 0.840 301 Q CB -0.250 28.409 28.738 -0.132 0.000 0.898 301 Q HN 0.703 nan 8.270 nan 0.000 0.430 302 M N -0.244 119.268 119.600 -0.146 0.000 2.086 302 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 302 M C 2.178 178.412 176.300 -0.111 0.000 1.067 302 M CA 1.490 56.714 55.300 -0.127 0.000 1.116 302 M CB -0.437 32.096 32.600 -0.112 0.000 1.348 302 M HN 0.203 nan 8.290 nan 0.000 0.407 303 T N -0.050 114.437 114.554 -0.112 0.000 2.684 303 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 303 T C 1.320 175.931 174.700 -0.148 0.000 1.036 303 T CA 1.800 63.827 62.100 -0.123 0.000 1.148 303 T CB -0.490 68.315 68.868 -0.106 0.000 0.863 303 T HN 0.325 nan 8.240 nan 0.000 0.436 304 D N 0.402 120.726 120.400 -0.127 0.000 2.123 304 D HA -0.077 4.563 4.640 -0.001 0.000 0.196 304 D C 2.183 178.393 176.300 -0.149 0.000 0.992 304 D CA 1.050 54.974 54.000 -0.127 0.000 0.833 304 D CB -0.119 40.628 40.800 -0.089 0.000 0.954 304 D HN 0.152 nan 8.370 nan 0.000 0.455 305 K N 0.148 120.470 120.400 -0.131 0.000 2.155 305 K HA 0.103 4.423 4.320 -0.001 0.000 0.203 305 K C 1.704 178.206 176.600 -0.164 0.000 1.052 305 K CA 1.133 57.346 56.287 -0.124 0.000 0.948 305 K CB -0.375 32.072 32.500 -0.089 0.000 0.728 305 K HN 0.061 nan 8.250 nan 0.000 0.448 306 A N 0.519 123.229 122.820 -0.184 0.000 1.898 306 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 306 A C 2.195 179.536 177.584 -0.404 0.000 1.181 306 A CA 1.474 53.367 52.037 -0.240 0.000 0.620 306 A CB -0.599 18.273 19.000 -0.213 0.000 0.819 306 A HN 0.316 nan 8.150 nan 0.000 0.442 307 I N -0.473 119.826 120.570 -0.452 0.000 2.286 307 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 307 I C 2.541 178.304 176.117 -0.590 0.000 1.115 307 I CA 1.684 62.548 61.300 -0.726 0.000 1.392 307 I CB -0.218 37.384 38.000 -0.663 0.000 1.065 307 I HN 0.575 nan 8.210 nan 0.000 0.418 308 E N 1.451 121.439 120.200 -0.354 0.000 2.031 308 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 308 E C 2.329 178.809 176.600 -0.199 0.000 0.994 308 E CA 1.418 57.686 56.400 -0.220 0.000 0.800 308 E CB -0.076 29.540 29.700 -0.141 0.000 0.752 308 E HN 0.453 nan 8.360 nan 0.000 0.447 309 L N 0.533 121.632 121.223 -0.207 0.000 2.046 309 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 309 L C 2.641 179.397 176.870 -0.190 0.000 1.077 309 L CA 0.944 55.685 54.840 -0.164 0.000 0.747 309 L CB -0.460 41.524 42.059 -0.124 0.000 0.896 309 L HN 0.198 nan 8.230 nan 0.000 0.432 310 L N -0.316 120.700 121.223 -0.345 0.000 2.179 310 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 310 L C 2.743 179.483 176.870 -0.217 0.000 1.096 310 L CA 1.073 55.688 54.840 -0.376 0.000 0.779 310 L CB -0.611 40.973 42.059 -0.792 0.000 0.922 310 L HN 0.356 nan 8.230 nan 0.000 0.443 311 S N -0.410 115.131 115.700 -0.265 0.000 2.507 311 S HA -0.127 4.343 4.470 -0.001 0.000 0.235 311 S C 1.709 176.369 174.600 0.099 0.000 0.988 311 S CA 0.630 58.870 58.200 0.067 0.000 0.944 311 S CB -0.259 62.962 63.200 0.036 0.000 0.762 311 S HN 0.381 nan 8.310 nan 0.000 0.526 312 K N 1.606 122.020 120.400 0.022 0.000 2.366 312 K HA 0.142 4.461 4.320 -0.001 0.000 0.198 312 K C 0.754 177.385 176.600 0.053 0.000 1.044 312 K CA 0.202 56.509 56.287 0.033 0.000 0.973 312 K CB -0.109 32.392 32.500 0.001 0.000 0.767 312 K HN 0.323 nan 8.250 nan 0.000 0.475 313 N N 1.892 120.635 118.700 0.071 0.000 2.420 313 N HA -0.052 4.688 4.740 -0.001 0.000 0.262 313 N C 0.185 175.760 175.510 0.107 0.000 1.144 313 N CA 0.273 53.373 53.050 0.083 0.000 0.952 313 N CB 0.870 39.413 38.487 0.094 0.000 1.081 313 N HN 0.043 nan 8.380 nan 0.000 0.480 314 E N 3.194 123.440 120.200 0.076 0.000 2.338 314 E HA -0.143 4.206 4.350 -0.001 0.000 0.197 314 E C 0.825 177.462 176.600 0.061 0.000 1.007 314 E CA 0.792 57.233 56.400 0.068 0.000 0.849 314 E CB 0.220 29.951 29.700 0.052 0.000 0.774 314 E HN 0.632 nan 8.360 nan 0.000 0.506 315 K N -0.029 120.408 120.400 0.062 0.000 2.379 315 K HA 0.131 4.450 4.320 -0.001 0.000 0.194 315 K C 0.349 176.975 176.600 0.044 0.000 1.031 315 K CA 0.616 56.930 56.287 0.044 0.000 1.037 315 K CB 0.513 33.036 32.500 0.038 0.000 0.824 315 K HN 0.160 nan 8.250 nan 0.000 0.516 316 G N 0.235 109.084 108.800 0.081 0.000 2.381 316 G HA2 0.061 4.021 3.960 -0.001 0.000 0.672 316 G HA3 0.061 4.021 3.960 -0.001 0.000 0.672 316 G C -1.277 173.708 174.900 0.143 0.000 1.324 316 G CA -0.586 44.545 45.100 0.052 0.000 0.975 316 G HN 0.176 nan 8.290 nan 0.000 0.593 317 F N -1.717 118.274 119.950 0.069 0.000 2.645 317 F HA 0.880 5.407 4.527 -0.001 0.000 0.310 317 F C -1.246 174.619 175.800 0.109 0.000 1.102 317 F CA -2.314 55.728 58.000 0.070 0.000 0.952 317 F CB 1.734 40.744 39.000 0.017 0.000 1.326 317 F HN 0.834 nan 8.300 nan 0.000 0.456 318 F N 4.048 124.159 119.950 0.268 0.000 2.493 318 F HA 0.793 5.320 4.527 -0.001 0.000 0.329 318 F C -2.077 173.881 175.800 0.262 0.000 1.126 318 F CA -1.172 56.933 58.000 0.174 0.000 0.937 318 F CB 1.690 40.740 39.000 0.083 0.000 1.146 318 F HN 0.713 nan 8.300 nan 0.000 0.442 319 L N 6.361 127.178 121.223 -0.676 0.000 2.439 319 L HA 0.474 4.814 4.340 -0.001 0.000 0.270 319 L C -1.466 174.968 176.870 -0.727 0.000 0.972 319 L CA -0.224 54.318 54.840 -0.497 0.000 0.836 319 L CB 1.883 43.889 42.059 -0.087 0.000 1.255 319 L HN 0.758 nan 8.230 nan 0.000 0.404 320 Q N 3.793 123.316 119.800 -0.462 0.000 2.316 320 Q HA 0.761 5.101 4.340 -0.001 0.000 0.264 320 Q C -1.939 174.012 176.000 -0.082 0.000 0.987 320 Q CA -0.730 54.955 55.803 -0.197 0.000 0.852 320 Q CB 2.107 30.896 28.738 0.085 0.000 1.287 320 Q HN 0.616 nan 8.270 nan 0.000 0.448 321 V N 3.645 123.512 119.914 -0.078 0.000 2.577 321 V HA 0.346 4.466 4.120 -0.001 0.000 0.303 321 V C -0.840 175.224 176.094 -0.049 0.000 1.042 321 V CA -0.715 61.548 62.300 -0.060 0.000 0.872 321 V CB 1.818 33.588 31.823 -0.088 0.000 0.998 321 V HN 0.811 nan 8.190 nan 0.000 0.423 322 E N 3.019 123.206 120.200 -0.022 0.000 2.129 322 E HA 0.486 4.836 4.350 -0.001 0.000 0.268 322 E C 0.256 176.836 176.600 -0.033 0.000 0.900 322 E CA -0.522 55.870 56.400 -0.013 0.000 0.755 322 E CB 1.684 31.408 29.700 0.040 0.000 1.117 322 E HN 0.879 nan 8.360 nan 0.000 0.410 323 G N 3.389 112.153 108.800 -0.060 0.000 2.915 323 G HA2 0.281 4.241 3.960 -0.001 0.000 0.298 323 G HA3 0.281 4.241 3.960 -0.001 0.000 0.298 323 G C 0.756 175.630 174.900 -0.043 0.000 0.837 323 G CA 0.278 45.333 45.100 -0.075 0.000 1.752 323 G HN 0.573 nan 8.290 nan 0.000 0.526 324 A N 1.760 124.573 122.820 -0.011 0.000 1.929 324 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 324 A C 2.432 180.038 177.584 0.037 0.000 1.176 324 A CA 1.693 53.746 52.037 0.026 0.000 0.628 324 A CB -0.019 19.011 19.000 0.049 0.000 0.816 324 A HN 0.472 nan 8.150 nan 0.000 0.444 325 S N -0.418 115.287 115.700 0.009 0.000 2.603 325 S HA 0.141 4.610 4.470 -0.001 0.000 0.220 325 S C 1.505 176.102 174.600 -0.005 0.000 0.967 325 S CA 0.190 58.399 58.200 0.014 0.000 0.920 325 S CB -0.383 62.821 63.200 0.006 0.000 0.773 325 S HN 0.534 nan 8.310 nan 0.000 0.529 326 I N 1.781 122.333 120.570 -0.030 0.000 2.179 326 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 326 I C 2.567 178.663 176.117 -0.035 0.000 1.088 326 I CA 1.412 62.681 61.300 -0.052 0.000 1.357 326 I CB -0.288 37.669 38.000 -0.072 0.000 1.051 326 I HN 0.338 nan 8.210 nan 0.000 0.409 327 D N 1.368 121.793 120.400 0.042 0.000 2.117 327 D HA -0.213 4.426 4.640 -0.001 0.000 0.197 327 D C 2.045 178.443 176.300 0.164 0.000 0.987 327 D CA 1.460 55.553 54.000 0.154 0.000 0.829 327 D CB 0.132 41.099 40.800 0.279 0.000 0.961 327 D HN 0.306 nan 8.370 nan 0.000 0.460 328 K N -0.252 120.266 120.400 0.196 0.000 2.057 328 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 328 K C 2.383 179.064 176.600 0.135 0.000 1.049 328 K CA 0.903 57.331 56.287 0.236 0.000 0.931 328 K CB 0.053 32.648 32.500 0.158 0.000 0.714 328 K HN 0.186 nan 8.250 nan 0.000 0.440 329 Q N 0.620 120.441 119.800 0.036 0.000 2.245 329 Q HA -0.109 4.230 4.340 -0.001 0.000 0.201 329 Q C 1.479 177.431 176.000 -0.080 0.000 0.955 329 Q CA 0.920 56.714 55.803 -0.015 0.000 0.870 329 Q CB -0.000 28.726 28.738 -0.020 0.000 0.945 329 Q HN 0.330 nan 8.270 nan 0.000 0.461 330 D N 0.205 120.505 120.400 -0.167 0.000 2.144 330 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 330 D C 1.703 177.845 176.300 -0.263 0.000 0.978 330 D CA 0.843 54.651 54.000 -0.321 0.000 0.833 330 D CB 0.229 40.483 40.800 -0.910 0.000 0.961 330 D HN 0.291 nan 8.370 nan 0.000 0.470 331 H N 0.054 119.108 119.070 -0.026 0.000 2.387 331 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 331 H C 1.709 177.027 175.328 -0.018 0.000 1.090 331 H CA 1.269 57.398 56.048 0.134 0.000 1.332 331 H CB -0.077 29.793 29.762 0.179 0.000 1.386 331 H HN 0.114 nan 8.280 nan 0.000 0.516 332 A N 0.398 123.254 122.820 0.059 0.000 2.235 332 A HA 0.358 4.678 4.320 -0.001 0.000 0.208 332 A C 1.469 178.935 177.584 -0.196 0.000 1.172 332 A CA 0.785 52.801 52.037 -0.036 0.000 0.786 332 A CB -0.361 18.630 19.000 -0.015 0.000 0.804 332 A HN 0.425 nan 8.150 nan 0.000 0.479 333 A N -0.121 122.439 122.820 -0.433 0.000 2.687 333 A HA -0.181 4.139 4.320 -0.001 0.000 0.299 333 A C 0.155 177.411 177.584 -0.546 0.000 1.497 333 A CA 0.879 52.309 52.037 -1.011 0.000 0.751 333 A CB -2.315 16.241 19.000 -0.741 0.000 1.048 333 A HN 0.591 nan 8.150 nan 0.000 0.464 334 N N -0.267 118.253 118.700 -0.301 0.000 2.706 334 N HA 0.399 5.139 4.740 -0.001 0.000 0.240 334 N C -1.897 173.612 175.510 -0.002 0.000 1.039 334 N CA -1.725 51.265 53.050 -0.100 0.000 0.888 334 N CB 1.282 39.738 38.487 -0.051 0.000 1.128 334 N HN 0.066 nan 8.380 nan 0.000 0.512 335 P HA -0.084 nan 4.420 nan 0.000 0.215 335 P C 1.324 178.650 177.300 0.044 0.000 1.157 335 P CA 1.052 64.223 63.100 0.120 0.000 0.874 335 P CB 0.382 32.157 31.700 0.125 0.000 0.790 336 c N -1.058 117.563 118.600 0.035 0.000 2.429 336 c HA -0.047 4.522 4.570 -0.001 0.000 0.277 336 c C 2.972 177.136 174.090 0.123 0.000 1.262 336 c CA 1.589 57.968 56.329 0.084 0.000 1.733 336 c CB -2.016 40.549 42.510 0.092 0.000 2.010 336 c HN 0.309 nan 8.230 nan 0.000 0.483 337 G N -0.805 108.031 108.800 0.061 0.000 2.402 337 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.216 337 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.216 337 G C 1.548 176.424 174.900 -0.041 0.000 1.162 337 G CA 0.901 46.014 45.100 0.023 0.000 0.777 337 G HN 0.674 nan 8.290 nan 0.000 0.539 338 Q N -0.116 119.669 119.800 -0.024 0.000 2.030 338 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 338 Q C 2.550 178.498 176.000 -0.086 0.000 0.986 338 Q CA 1.542 57.318 55.803 -0.044 0.000 0.843 338 Q CB -0.235 28.506 28.738 0.005 0.000 0.904 338 Q HN 0.536 nan 8.270 nan 0.000 0.420 339 I N 0.169 120.697 120.570 -0.070 0.000 2.394 339 I HA -0.142 4.028 4.170 -0.001 0.000 0.251 339 I C 2.300 178.206 176.117 -0.351 0.000 1.136 339 I CA 0.885 62.126 61.300 -0.098 0.000 1.425 339 I CB -0.455 37.544 38.000 -0.002 0.000 1.079 339 I HN 0.373 nan 8.210 nan 0.000 0.425 340 G N 0.441 108.902 108.800 -0.566 0.000 2.432 340 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.219 340 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.219 340 G C 1.523 176.003 174.900 -0.699 0.000 1.135 340 G CA 0.529 44.904 45.100 -1.209 0.000 0.767 340 G HN 0.285 nan 8.290 nan 0.000 0.550 341 E N 0.477 120.446 120.200 -0.384 0.000 2.152 341 E HA -0.050 4.299 4.350 -0.001 0.000 0.192 341 E C 2.673 179.116 176.600 -0.262 0.000 0.983 341 E CA 1.100 57.340 56.400 -0.267 0.000 0.818 341 E CB -0.598 29.003 29.700 -0.164 0.000 0.758 341 E HN 0.353 nan 8.360 nan 0.000 0.467 342 T N 1.027 115.424 114.554 -0.263 0.000 2.857 342 T HA -0.041 4.308 4.350 -0.001 0.000 0.266 342 T C 2.179 176.656 174.700 -0.372 0.000 1.048 342 T CA 0.738 62.675 62.100 -0.272 0.000 1.139 342 T CB -0.125 68.634 68.868 -0.182 0.000 0.874 342 T HN -0.044 nan 8.240 nan 0.000 0.455 343 V N 2.107 121.818 119.914 -0.338 0.000 2.343 343 V HA -0.187 3.933 4.120 -0.001 0.000 0.247 343 V C 2.452 178.378 176.094 -0.281 0.000 1.051 343 V CA 1.993 64.124 62.300 -0.280 0.000 1.036 343 V CB -0.596 31.038 31.823 -0.315 0.000 0.654 343 V HN 0.474 nan 8.190 nan 0.000 0.451 344 D N -0.134 120.081 120.400 -0.308 0.000 2.117 344 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 344 D C 1.942 178.115 176.300 -0.211 0.000 0.987 344 D CA 1.302 55.162 54.000 -0.233 0.000 0.829 344 D CB -0.158 40.503 40.800 -0.233 0.000 0.961 344 D HN 0.317 nan 8.370 nan 0.000 0.460 345 L N 0.452 121.529 121.223 -0.242 0.000 2.093 345 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 345 L C 1.674 178.390 176.870 -0.256 0.000 1.085 345 L CA 1.998 56.700 54.840 -0.229 0.000 0.755 345 L CB -0.811 41.111 42.059 -0.228 0.000 0.904 345 L HN 0.024 nan 8.230 nan 0.000 0.435 346 D N -0.872 119.320 120.400 -0.347 0.000 2.178 346 D HA -0.214 4.426 4.640 -0.001 0.000 0.201 346 D C 1.915 178.086 176.300 -0.216 0.000 0.980 346 D CA 1.360 55.135 54.000 -0.375 0.000 0.842 346 D CB 0.047 40.495 40.800 -0.586 0.000 0.948 346 D HN 0.557 nan 8.370 nan 0.000 0.472 347 E N -0.108 119.990 120.200 -0.171 0.000 2.072 347 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 347 E C 2.194 178.733 176.600 -0.103 0.000 0.985 347 E CA 0.834 57.169 56.400 -0.108 0.000 0.801 347 E CB -0.156 29.491 29.700 -0.089 0.000 0.750 347 E HN 0.379 nan 8.360 nan 0.000 0.452 348 A N 1.186 123.934 122.820 -0.120 0.000 1.877 348 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 348 A C 2.534 180.059 177.584 -0.099 0.000 1.186 348 A CA 1.276 53.249 52.037 -0.107 0.000 0.620 348 A CB -0.748 18.182 19.000 -0.116 0.000 0.822 348 A HN 0.113 nan 8.150 nan 0.000 0.443 349 V N 0.017 119.856 119.914 -0.124 0.000 2.392 349 V HA -0.343 3.777 4.120 -0.001 0.000 0.249 349 V C 2.611 178.652 176.094 -0.088 0.000 1.059 349 V CA 2.248 64.481 62.300 -0.112 0.000 1.051 349 V CB -1.037 30.695 31.823 -0.152 0.000 0.658 349 V HN 0.628 nan 8.190 nan 0.000 0.455 350 Q N -0.458 119.287 119.800 -0.091 0.000 2.096 350 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 350 Q C 2.574 178.553 176.000 -0.034 0.000 0.982 350 Q CA 1.348 57.112 55.803 -0.065 0.000 0.850 350 Q CB -0.203 28.501 28.738 -0.056 0.000 0.901 350 Q HN 0.508 nan 8.270 nan 0.000 0.422 351 R N 0.070 120.551 120.500 -0.031 0.000 2.096 351 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 351 R C 2.046 178.371 176.300 0.042 0.000 1.127 351 R CA 1.233 57.331 56.100 -0.003 0.000 0.968 351 R CB -0.825 29.457 30.300 -0.029 0.000 0.861 351 R HN 0.264 nan 8.270 nan 0.000 0.440 352 A N 1.035 123.871 122.820 0.027 0.000 1.930 352 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 352 A C 2.367 180.027 177.584 0.127 0.000 1.175 352 A CA 0.913 53.005 52.037 0.092 0.000 0.627 352 A CB -0.440 18.585 19.000 0.043 0.000 0.815 352 A HN 0.176 nan 8.150 nan 0.000 0.443 353 L N -0.668 120.571 121.223 0.026 0.000 2.109 353 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 353 L C 2.582 179.440 176.870 -0.020 0.000 1.086 353 L CA 0.938 55.752 54.840 -0.044 0.000 0.760 353 L CB -0.450 41.516 42.059 -0.155 0.000 0.910 353 L HN 0.286 nan 8.230 nan 0.000 0.437 354 E N -0.075 120.138 120.200 0.021 0.000 2.051 354 E HA -0.252 4.098 4.350 -0.001 0.000 0.192 354 E C 1.985 178.636 176.600 0.085 0.000 0.991 354 E CA 1.366 57.787 56.400 0.035 0.000 0.799 354 E CB -0.427 29.300 29.700 0.045 0.000 0.748 354 E HN 0.385 nan 8.360 nan 0.000 0.449 355 F N 1.494 121.456 119.950 0.020 0.000 2.075 355 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 355 F C 2.242 178.089 175.800 0.078 0.000 1.113 355 F CA 1.761 59.792 58.000 0.053 0.000 1.218 355 F CB -0.423 38.621 39.000 0.072 0.000 0.984 355 F HN -0.008 nan 8.300 nan 0.000 0.472 356 A N 0.315 123.139 122.820 0.006 0.000 1.933 356 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 356 A C 2.275 179.871 177.584 0.020 0.000 1.175 356 A CA 1.661 53.677 52.037 -0.036 0.000 0.628 356 A CB -0.707 18.447 19.000 0.257 0.000 0.814 356 A HN 0.456 nan 8.150 nan 0.000 0.444 357 K N -0.350 120.077 120.400 0.045 0.000 2.063 357 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 357 K C 2.215 178.807 176.600 -0.014 0.000 1.048 357 K CA 1.717 58.042 56.287 0.062 0.000 0.928 357 K CB -0.144 32.337 32.500 -0.031 0.000 0.713 357 K HN 0.569 nan 8.250 nan 0.000 0.442 358 K N 1.185 121.531 120.400 -0.091 0.000 2.031 358 K HA -0.165 4.155 4.320 -0.001 0.000 0.205 358 K C 2.142 178.640 176.600 -0.169 0.000 1.049 358 K CA 1.209 57.430 56.287 -0.109 0.000 0.939 358 K CB 0.049 32.489 32.500 -0.100 0.000 0.717 358 K HN -0.014 nan 8.250 nan 0.000 0.438 359 E N 0.012 120.007 120.200 -0.342 0.000 2.051 359 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 359 E C 1.202 177.692 176.600 -0.184 0.000 0.991 359 E CA 1.710 57.898 56.400 -0.353 0.000 0.799 359 E CB -0.096 29.200 29.700 -0.673 0.000 0.748 359 E HN 0.635 nan 8.360 nan 0.000 0.449 360 G N 0.665 109.381 108.800 -0.140 0.000 2.205 360 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.261 360 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.261 360 G C 0.562 175.400 174.900 -0.104 0.000 0.980 360 G CA 0.546 45.592 45.100 -0.089 0.000 0.632 360 G HN 0.346 nan 8.290 nan 0.000 0.533 361 N N 0.417 119.046 118.700 -0.117 0.000 2.377 361 N HA 0.177 4.917 4.740 -0.001 0.000 0.259 361 N C -0.557 174.886 175.510 -0.111 0.000 1.332 361 N CA 0.185 53.175 53.050 -0.100 0.000 0.877 361 N CB 1.187 39.627 38.487 -0.079 0.000 1.299 361 N HN 0.250 nan 8.380 nan 0.000 0.501 362 T N 1.630 116.115 114.554 -0.114 0.000 2.770 362 T HA 0.332 4.681 4.350 -0.001 0.000 0.283 362 T C -0.398 174.264 174.700 -0.064 0.000 0.988 362 T CA -0.428 61.626 62.100 -0.078 0.000 0.957 362 T CB 1.750 70.615 68.868 -0.005 0.000 0.930 362 T HN 0.032 nan 8.240 nan 0.000 0.443 363 L N 5.864 127.050 121.223 -0.063 0.000 2.275 363 L HA 0.698 5.037 4.340 -0.001 0.000 0.288 363 L C -0.924 175.953 176.870 0.012 0.000 1.046 363 L CA -0.223 54.591 54.840 -0.042 0.000 0.805 363 L CB 0.736 42.772 42.059 -0.038 0.000 1.193 363 L HN 0.395 nan 8.230 nan 0.000 0.426 364 V N 6.792 126.746 119.914 0.067 0.000 2.555 364 V HA 0.545 4.665 4.120 -0.001 0.000 0.302 364 V C -0.074 176.037 176.094 0.027 0.000 1.038 364 V CA -0.413 61.927 62.300 0.066 0.000 0.887 364 V CB 1.769 33.671 31.823 0.132 0.000 0.991 364 V HN 0.672 nan 8.190 nan 0.000 0.434 365 I N 4.340 124.893 120.570 -0.029 0.000 2.498 365 I HA 0.597 4.767 4.170 -0.001 0.000 0.290 365 I C -0.964 175.081 176.117 -0.120 0.000 1.032 365 I CA -0.801 60.456 61.300 -0.071 0.000 1.073 365 I CB 2.339 40.288 38.000 -0.086 0.000 1.251 365 I HN 0.263 nan 8.210 nan 0.000 0.426 366 V N 4.571 124.403 119.914 -0.138 0.000 2.443 366 V HA 0.690 4.809 4.120 -0.001 0.000 0.293 366 V C -0.206 175.761 176.094 -0.211 0.000 1.021 366 V CA -0.245 61.955 62.300 -0.167 0.000 0.848 366 V CB 1.564 33.302 31.823 -0.142 0.000 0.998 366 V HN 0.896 nan 8.190 nan 0.000 0.424 367 T N 2.819 117.220 114.554 -0.255 0.000 2.626 367 T HA 0.876 5.226 4.350 -0.001 0.000 0.299 367 T C -1.357 173.199 174.700 -0.239 0.000 1.181 367 T CA 0.360 62.291 62.100 -0.283 0.000 1.053 367 T CB 1.944 70.544 68.868 -0.446 0.000 1.566 367 T HN 1.094 nan 8.240 nan 0.000 0.486 368 A N 0.387 123.099 122.820 -0.181 0.000 2.479 368 A HA 0.672 4.992 4.320 -0.001 0.000 0.296 368 A C 0.372 177.910 177.584 -0.078 0.000 1.121 368 A CA -0.004 51.936 52.037 -0.162 0.000 0.743 368 A CB 1.283 20.188 19.000 -0.159 0.000 1.323 368 A HN 0.860 nan 8.150 nan 0.000 0.415 369 D N -0.411 119.896 120.400 -0.155 0.000 2.213 369 D HA 0.111 4.751 4.640 -0.001 0.000 0.205 369 D C 0.468 176.623 176.300 -0.242 0.000 0.961 369 D CA 1.897 55.924 54.000 0.046 0.000 0.853 369 D CB -0.290 40.630 40.800 0.200 0.000 0.967 369 D HN 0.800 nan 8.370 nan 0.000 0.496 370 H N -2.528 116.344 119.070 -0.330 0.000 2.917 370 H HA 0.712 5.268 4.556 -0.001 0.000 0.299 370 H C -1.211 173.907 175.328 -0.350 0.000 1.418 370 H CA -0.905 54.705 56.048 -0.731 0.000 1.138 370 H CB 0.666 30.116 29.762 -0.520 0.000 1.830 370 H HN 0.071 nan 8.280 nan 0.000 0.514 371 A N 0.138 122.966 122.820 0.013 0.000 2.246 371 A HA 0.578 4.897 4.320 -0.001 0.000 0.291 371 A C -0.484 177.235 177.584 0.226 0.000 1.103 371 A CA -0.107 52.020 52.037 0.150 0.000 0.844 371 A CB 0.497 19.621 19.000 0.205 0.000 1.136 371 A HN 0.780 nan 8.150 nan 0.000 0.500 372 H N -2.288 116.855 119.070 0.121 0.000 3.199 372 H HA 0.643 5.198 4.556 -0.001 0.000 0.292 372 H C 0.986 176.379 175.328 0.108 0.000 1.600 372 H CA 0.196 56.318 56.048 0.123 0.000 1.235 372 H CB 1.590 31.395 29.762 0.071 0.000 1.839 372 H HN 0.594 nan 8.280 nan 0.000 0.623 373 A N 0.245 123.390 122.820 0.541 0.000 1.903 373 A HA 0.027 4.347 4.320 -0.001 0.000 0.213 373 A C 0.849 178.481 177.584 0.080 0.000 1.185 373 A CA 0.931 53.150 52.037 0.303 0.000 0.628 373 A CB -0.795 18.456 19.000 0.418 0.000 0.830 373 A HN 0.595 nan 8.150 nan 0.000 0.446 374 S N 0.519 116.188 115.700 -0.051 0.000 2.573 374 S HA 0.225 4.694 4.470 -0.001 0.000 0.297 374 S C -0.275 174.195 174.600 -0.216 0.000 1.280 374 S CA 0.003 57.961 58.200 -0.403 0.000 1.061 374 S CB 0.033 62.995 63.200 -0.396 0.000 0.812 374 S HN 0.538 nan 8.310 nan 0.000 0.500 375 Q N 1.851 121.496 119.800 -0.259 0.000 2.397 375 Q HA 0.579 4.919 4.340 -0.001 0.000 0.275 375 Q C -1.041 174.889 176.000 -0.117 0.000 1.090 375 Q CA -0.715 55.010 55.803 -0.130 0.000 0.809 375 Q CB 2.018 30.718 28.738 -0.064 0.000 1.362 375 Q HN 0.737 nan 8.270 nan 0.000 0.431 376 I N 2.547 123.083 120.570 -0.057 0.000 2.304 376 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 376 I C -0.070 176.035 176.117 -0.020 0.000 1.018 376 I CA -0.746 60.535 61.300 -0.031 0.000 1.260 376 I CB 0.880 38.876 38.000 -0.007 0.000 1.390 376 I HN 0.389 nan 8.210 nan 0.000 0.475 377 V N 3.003 122.906 119.914 -0.018 0.000 3.155 377 V HA 0.859 4.979 4.120 -0.001 0.000 0.313 377 V C 0.238 176.328 176.094 -0.007 0.000 1.162 377 V CA -1.118 61.175 62.300 -0.012 0.000 1.048 377 V CB 1.518 33.333 31.823 -0.014 0.000 1.092 377 V HN 0.712 nan 8.190 nan 0.000 0.447 378 A N 1.498 124.313 122.820 -0.008 0.000 2.483 378 A HA 0.550 4.869 4.320 -0.001 0.000 0.238 378 A C -1.090 176.486 177.584 -0.012 0.000 1.070 378 A CA -0.578 51.453 52.037 -0.009 0.000 0.770 378 A CB -0.394 18.599 19.000 -0.011 0.000 1.008 378 A HN 0.855 nan 8.150 nan 0.000 0.497 379 P HA -0.176 nan 4.420 nan 0.000 0.217 379 P C 0.295 177.580 177.300 -0.025 0.000 1.148 379 P CA 1.910 65.003 63.100 -0.012 0.000 0.828 379 P CB -0.177 31.518 31.700 -0.008 0.000 0.783 380 D N -2.756 117.625 120.400 -0.032 0.000 2.358 380 D HA 0.033 4.673 4.640 -0.001 0.000 0.224 380 D C -0.053 176.208 176.300 -0.065 0.000 1.123 380 D CA -0.269 53.702 54.000 -0.048 0.000 0.833 380 D CB -0.910 39.867 40.800 -0.038 0.000 0.946 380 D HN -0.114 nan 8.370 nan 0.000 0.505 381 T N 0.886 115.406 114.554 -0.056 0.000 2.930 381 T HA 0.094 4.444 4.350 -0.001 0.000 0.306 381 T C 0.232 174.865 174.700 -0.111 0.000 1.045 381 T CA -0.160 61.904 62.100 -0.059 0.000 1.134 381 T CB 0.851 69.698 68.868 -0.033 0.000 0.961 381 T HN 0.068 nan 8.240 nan 0.000 0.545 382 K N 2.374 122.702 120.400 -0.119 0.000 2.478 382 K HA 0.562 4.882 4.320 -0.001 0.000 0.236 382 K C -0.509 176.067 176.600 -0.040 0.000 1.021 382 K CA -0.438 55.729 56.287 -0.200 0.000 1.010 382 K CB 1.284 33.637 32.500 -0.246 0.000 1.331 382 K HN 0.620 nan 8.250 nan 0.000 0.470 383 A N 2.794 125.622 122.820 0.013 0.000 2.320 383 A HA 0.519 4.838 4.320 -0.001 0.000 0.334 383 A C -1.758 175.940 177.584 0.191 0.000 1.147 383 A CA -1.417 50.677 52.037 0.094 0.000 0.820 383 A CB 0.538 19.580 19.000 0.070 0.000 1.218 383 A HN 0.375 nan 8.150 nan 0.000 0.482 384 P HA 0.045 nan 4.420 nan 0.000 0.229 384 P C 0.934 178.413 177.300 0.298 0.000 1.160 384 P CA 1.279 64.553 63.100 0.290 0.000 0.777 384 P CB 0.243 32.051 31.700 0.181 0.000 0.814 385 G N 0.194 109.128 108.800 0.222 0.000 2.773 385 G HA2 0.520 4.479 3.960 -0.001 0.000 0.186 385 G HA3 0.520 4.479 3.960 -0.001 0.000 0.186 385 G C -0.718 174.324 174.900 0.236 0.000 1.411 385 G CA -0.617 44.611 45.100 0.214 0.000 1.054 385 G HN 0.046 nan 8.290 nan 0.000 0.579 386 L N 0.984 122.341 121.223 0.225 0.000 2.295 386 L HA 0.524 4.864 4.340 -0.001 0.000 0.285 386 L C 0.138 177.151 176.870 0.238 0.000 1.035 386 L CA -0.616 54.351 54.840 0.213 0.000 0.806 386 L CB 1.842 44.006 42.059 0.175 0.000 1.214 386 L HN 0.653 nan 8.230 nan 0.000 0.426 387 T N -0.008 114.648 114.554 0.170 0.000 2.901 387 T HA 0.627 4.977 4.350 -0.001 0.000 0.293 387 T C -0.887 173.890 174.700 0.129 0.000 1.084 387 T CA -0.882 61.307 62.100 0.148 0.000 1.008 387 T CB 2.533 71.446 68.868 0.075 0.000 1.170 387 T HN 0.609 nan 8.240 nan 0.000 0.509 388 Q N 0.089 119.962 119.800 0.120 0.000 2.340 388 Q HA 0.643 4.983 4.340 -0.001 0.000 0.276 388 Q C -1.966 174.080 176.000 0.077 0.000 1.048 388 Q CA -1.092 54.769 55.803 0.096 0.000 0.832 388 Q CB 2.177 30.980 28.738 0.109 0.000 1.373 388 Q HN 1.110 nan 8.270 nan 0.000 0.409 389 A N 3.654 126.511 122.820 0.062 0.000 2.312 389 A HA 0.775 5.094 4.320 -0.001 0.000 0.326 389 A C -1.230 176.402 177.584 0.080 0.000 1.172 389 A CA -0.518 51.554 52.037 0.058 0.000 0.821 389 A CB 0.628 19.651 19.000 0.038 0.000 1.166 389 A HN 0.664 nan 8.150 nan 0.000 0.493 390 L N 1.658 122.945 121.223 0.106 0.000 2.370 390 L HA 0.378 4.718 4.340 -0.001 0.000 0.266 390 L C -0.248 176.717 176.870 0.159 0.000 1.002 390 L CA -0.520 54.423 54.840 0.172 0.000 0.818 390 L CB 2.319 44.528 42.059 0.249 0.000 1.325 390 L HN 0.787 nan 8.230 nan 0.000 0.418 391 N N 0.493 119.282 118.700 0.147 0.000 2.408 391 N HA 0.342 5.082 4.740 -0.001 0.000 0.257 391 N C -0.251 175.193 175.510 -0.110 0.000 1.064 391 N CA -0.360 52.705 53.050 0.025 0.000 0.952 391 N CB 1.159 39.645 38.487 -0.001 0.000 1.093 391 N HN 0.677 nan 8.380 nan 0.000 0.490 392 T N -1.202 113.257 114.554 -0.159 0.000 2.849 392 T HA 0.165 4.515 4.350 -0.001 0.000 0.276 392 T C 1.192 175.675 174.700 -0.361 0.000 0.971 392 T CA -0.651 61.229 62.100 -0.366 0.000 0.949 392 T CB 1.198 69.975 68.868 -0.152 0.000 1.093 392 T HN 0.324 nan 8.240 nan 0.000 0.545 393 K N -0.145 120.033 120.400 -0.370 0.000 2.280 393 K HA -0.130 4.190 4.320 -0.001 0.000 0.202 393 K C 0.971 177.486 176.600 -0.141 0.000 1.047 393 K CA 1.287 57.435 56.287 -0.232 0.000 0.942 393 K CB -0.281 32.118 32.500 -0.170 0.000 0.739 393 K HN 0.540 nan 8.250 nan 0.000 0.457 394 D N -0.396 119.931 120.400 -0.121 0.000 2.347 394 D HA -0.015 4.625 4.640 -0.001 0.000 0.215 394 D C 0.890 177.148 176.300 -0.070 0.000 0.976 394 D CA 1.030 54.983 54.000 -0.079 0.000 0.884 394 D CB 0.318 41.081 40.800 -0.061 0.000 0.915 394 D HN 0.460 nan 8.370 nan 0.000 0.526 395 G N 0.651 109.401 108.800 -0.084 0.000 2.160 395 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.244 395 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.244 395 G C 0.253 175.124 174.900 -0.047 0.000 1.022 395 G CA 0.320 45.380 45.100 -0.066 0.000 0.741 395 G HN 0.628 nan 8.290 nan 0.000 0.508 396 A N -1.294 121.498 122.820 -0.046 0.000 2.387 396 A HA 0.924 5.244 4.320 -0.001 0.000 0.303 396 A C -0.091 177.484 177.584 -0.016 0.000 1.145 396 A CA -0.357 51.664 52.037 -0.027 0.000 0.801 396 A CB 2.014 20.999 19.000 -0.024 0.000 1.342 396 A HN 1.155 nan 8.150 nan 0.000 0.440 397 V N 1.532 121.445 119.914 -0.002 0.000 2.439 397 V HA 0.488 4.608 4.120 -0.001 0.000 0.282 397 V C 0.048 176.157 176.094 0.024 0.000 1.039 397 V CA -0.087 62.222 62.300 0.016 0.000 0.913 397 V CB 1.204 33.035 31.823 0.013 0.000 0.983 397 V HN 0.888 nan 8.190 nan 0.000 0.460 398 M N 5.523 125.153 119.600 0.049 0.000 2.383 398 M HA 0.653 5.133 4.480 -0.001 0.000 0.325 398 M C -1.554 174.779 176.300 0.055 0.000 1.092 398 M CA -0.456 54.875 55.300 0.053 0.000 0.961 398 M CB 1.889 34.539 32.600 0.083 0.000 1.672 398 M HN 0.423 nan 8.290 nan 0.000 0.438 399 V N 5.772 125.706 119.914 0.033 0.000 2.483 399 V HA 0.511 4.631 4.120 -0.001 0.000 0.295 399 V C -0.309 175.792 176.094 0.012 0.000 1.035 399 V CA -0.528 61.789 62.300 0.028 0.000 0.896 399 V CB 1.922 33.752 31.823 0.012 0.000 0.986 399 V HN 0.938 nan 8.190 nan 0.000 0.447 400 M N 3.362 122.972 119.600 0.015 0.000 2.364 400 M HA 0.517 4.996 4.480 -0.001 0.000 0.334 400 M C -0.328 175.923 176.300 -0.081 0.000 1.107 400 M CA -0.072 55.193 55.300 -0.058 0.000 0.988 400 M CB 2.094 34.664 32.600 -0.050 0.000 1.673 400 M HN 0.661 nan 8.290 nan 0.000 0.441 401 S N 2.106 117.676 115.700 -0.217 0.000 2.513 401 S HA 0.716 5.186 4.470 -0.001 0.000 0.299 401 S C -1.865 172.528 174.600 -0.344 0.000 1.087 401 S CA -0.523 57.600 58.200 -0.129 0.000 1.012 401 S CB 0.852 64.024 63.200 -0.046 0.000 1.044 401 S HN 0.521 nan 8.310 nan 0.000 0.485 402 Y N 1.867 122.204 120.300 0.063 0.000 2.426 402 Y HA 0.556 5.106 4.550 -0.000 0.000 0.325 402 Y C 0.875 176.826 175.900 0.085 0.000 0.989 402 Y CA -0.868 57.276 58.100 0.074 0.000 1.284 402 Y CB 1.762 40.264 38.460 0.069 0.000 1.104 402 Y HN 0.814 nan 8.280 nan 0.000 0.481 403 G N 1.559 110.473 108.800 0.190 0.000 4.552 403 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.281 403 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.281 403 G C 0.319 175.297 174.900 0.130 0.000 1.037 403 G CA -0.409 44.783 45.100 0.152 0.000 0.806 403 G HN 0.559 nan 8.290 nan 0.000 0.495 404 N N -0.717 118.072 118.700 0.150 0.000 2.254 404 N HA 0.147 4.887 4.740 -0.001 0.000 0.190 404 N C 0.227 175.804 175.510 0.111 0.000 1.107 404 N CA -0.027 53.097 53.050 0.125 0.000 0.869 404 N CB 0.831 39.396 38.487 0.130 0.000 0.983 404 N HN 0.066 nan 8.380 nan 0.000 0.487 405 S N -0.945 114.825 115.700 0.116 0.000 2.536 405 S HA 0.324 4.794 4.470 -0.001 0.000 0.271 405 S C -0.267 174.379 174.600 0.076 0.000 1.134 405 S CA -0.579 57.674 58.200 0.088 0.000 0.897 405 S CB 1.479 64.734 63.200 0.091 0.000 1.094 405 S HN 0.145 nan 8.310 nan 0.000 0.473 406 E N 1.190 121.421 120.200 0.052 0.000 2.250 406 E HA 0.054 4.403 4.350 -0.001 0.000 0.192 406 E C 0.230 176.846 176.600 0.025 0.000 0.986 406 E CA 0.234 56.655 56.400 0.035 0.000 0.849 406 E CB 0.164 29.876 29.700 0.021 0.000 0.797 406 E HN 0.610 nan 8.360 nan 0.000 0.482 407 E N 1.176 121.392 120.200 0.026 0.000 2.451 407 E HA -0.084 4.266 4.350 -0.001 0.000 0.256 407 E C 0.472 177.086 176.600 0.023 0.000 1.294 407 E CA 0.382 56.792 56.400 0.017 0.000 1.005 407 E CB 0.271 29.979 29.700 0.012 0.000 0.990 407 E HN 0.142 nan 8.360 nan 0.000 0.505 408 D N -0.316 120.091 120.400 0.013 0.000 2.149 408 D HA -0.064 4.576 4.640 -0.001 0.000 0.201 408 D C 0.598 176.916 176.300 0.029 0.000 0.972 408 D CA 0.843 54.851 54.000 0.013 0.000 0.835 408 D CB 0.062 40.861 40.800 -0.002 0.000 0.966 408 D HN 0.076 nan 8.370 nan 0.000 0.476 409 S N 0.266 115.988 115.700 0.037 0.000 2.508 409 S HA 0.165 4.635 4.470 -0.001 0.000 0.284 409 S C -0.374 174.331 174.600 0.175 0.000 1.192 409 S CA -0.860 57.394 58.200 0.090 0.000 1.070 409 S CB 0.596 63.799 63.200 0.004 0.000 1.004 409 S HN -0.067 nan 8.310 nan 0.000 0.493 410 Q N 2.934 122.897 119.800 0.272 0.000 2.340 410 Q HA 0.300 4.640 4.340 -0.001 0.000 0.249 410 Q C 0.017 176.266 176.000 0.415 0.000 0.957 410 Q CA 0.020 56.006 55.803 0.305 0.000 0.882 410 Q CB 0.644 29.560 28.738 0.297 0.000 1.235 410 Q HN 0.648 nan 8.270 nan 0.000 0.439 411 E N 1.147 121.508 120.200 0.269 0.000 2.250 411 E HA 0.244 4.593 4.350 -0.001 0.000 0.269 411 E C -0.300 176.330 176.600 0.050 0.000 1.018 411 E CA -0.544 55.937 56.400 0.136 0.000 0.873 411 E CB 0.836 30.588 29.700 0.086 0.000 1.134 411 E HN 0.499 nan 8.360 nan 0.000 0.403 412 H N 0.225 119.146 119.070 -0.249 0.000 2.757 412 H HA 0.139 4.694 4.556 -0.001 0.000 0.370 412 H C 0.402 175.690 175.328 -0.067 0.000 1.172 412 H CA 0.037 55.875 56.048 -0.349 0.000 1.426 412 H CB 0.712 30.191 29.762 -0.470 0.000 1.438 412 H HN 0.425 nan 8.280 nan 0.000 0.612 413 T N -1.459 113.188 114.554 0.154 0.000 2.916 413 T HA 0.372 4.721 4.350 -0.001 0.000 0.292 413 T C 1.069 175.923 174.700 0.256 0.000 1.055 413 T CA -0.630 61.578 62.100 0.179 0.000 1.009 413 T CB 1.751 70.717 68.868 0.163 0.000 1.118 413 T HN 0.637 nan 8.240 nan 0.000 0.497 414 G N 0.278 109.223 108.800 0.241 0.000 3.042 414 G HA2 0.233 4.193 3.960 -0.001 0.000 0.212 414 G HA3 0.233 4.193 3.960 -0.001 0.000 0.212 414 G C 0.567 175.589 174.900 0.205 0.000 1.166 414 G CA -0.105 45.161 45.100 0.277 0.000 0.767 414 G HN 0.864 nan 8.290 nan 0.000 0.546 415 S N 0.561 116.393 115.700 0.220 0.000 2.572 415 S HA 0.200 4.670 4.470 -0.001 0.000 0.279 415 S C 0.865 175.601 174.600 0.227 0.000 1.341 415 S CA -0.537 57.762 58.200 0.165 0.000 1.043 415 S CB 0.419 63.717 63.200 0.164 0.000 0.887 415 S HN 0.599 nan 8.310 nan 0.000 0.516 416 Q N 2.780 122.657 119.800 0.127 0.000 2.395 416 Q HA 0.426 4.766 4.340 -0.001 0.000 0.271 416 Q C -0.492 175.659 176.000 0.251 0.000 1.026 416 Q CA -0.400 55.505 55.803 0.170 0.000 0.900 416 Q CB 0.232 29.044 28.738 0.125 0.000 1.266 416 Q HN 0.540 nan 8.270 nan 0.000 0.430 417 L N -1.713 119.702 121.223 0.319 0.000 2.403 417 L HA 0.597 4.937 4.340 -0.001 0.000 0.253 417 L C -0.520 176.429 176.870 0.132 0.000 1.045 417 L CA -1.430 53.544 54.840 0.222 0.000 0.845 417 L CB 1.510 43.703 42.059 0.223 0.000 1.447 417 L HN 0.736 nan 8.230 nan 0.000 0.411 418 R N 0.979 121.502 120.500 0.039 0.000 2.538 418 R HA 0.478 4.818 4.340 -0.001 0.000 0.282 418 R C -0.980 175.217 176.300 -0.173 0.000 1.009 418 R CA 0.125 56.203 56.100 -0.037 0.000 1.063 418 R CB 0.190 30.473 30.300 -0.028 0.000 0.945 418 R HN 0.848 nan 8.270 nan 0.000 0.414 419 I N 3.559 123.994 120.570 -0.224 0.000 2.466 419 I HA 0.557 4.727 4.170 -0.001 0.000 0.289 419 I C -1.334 174.678 176.117 -0.175 0.000 1.026 419 I CA -0.454 60.646 61.300 -0.332 0.000 1.078 419 I CB 1.775 39.411 38.000 -0.606 0.000 1.249 419 I HN 0.822 nan 8.210 nan 0.000 0.429 420 A N 5.705 128.438 122.820 -0.145 0.000 2.454 420 A HA 1.002 5.322 4.320 -0.001 0.000 0.302 420 A C -1.257 176.298 177.584 -0.048 0.000 1.079 420 A CA -0.215 51.781 52.037 -0.069 0.000 0.731 420 A CB 1.820 20.792 19.000 -0.047 0.000 1.299 420 A HN 1.023 nan 8.150 nan 0.000 0.413 421 A N 0.013 122.834 122.820 0.003 0.000 2.583 421 A HA 0.843 5.162 4.320 -0.001 0.000 0.289 421 A C -1.784 175.870 177.584 0.117 0.000 1.151 421 A CA -0.431 51.627 52.037 0.034 0.000 0.695 421 A CB 1.212 20.216 19.000 0.006 0.000 1.290 421 A HN 2.043 nan 8.150 nan 0.000 0.419 422 Y N -0.312 119.977 120.300 -0.017 0.000 2.479 422 Y HA 0.588 5.138 4.550 -0.001 0.000 0.338 422 Y C 0.084 175.980 175.900 -0.007 0.000 1.055 422 Y CA 0.412 58.506 58.100 -0.009 0.000 1.023 422 Y CB 1.526 39.981 38.460 -0.009 0.000 1.287 422 Y HN 2.418 nan 8.280 nan 0.000 0.447 423 G N 4.544 112.851 108.800 -0.822 0.000 2.434 423 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.671 423 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.671 423 G C -3.259 171.470 174.900 -0.285 0.000 1.280 423 G CA -0.828 43.871 45.100 -0.668 0.000 0.975 423 G HN 0.551 nan 8.290 nan 0.000 0.510 424 P HA 0.203 nan 4.420 nan 0.000 0.268 424 P C 0.422 177.795 177.300 0.122 0.000 1.204 424 P CA 0.985 64.073 63.100 -0.019 0.000 0.768 424 P CB 0.155 31.882 31.700 0.045 0.000 0.842 425 H N 0.573 119.595 119.070 -0.079 0.000 3.642 425 H HA -0.206 4.350 4.556 -0.001 0.000 0.185 425 H C 1.312 176.615 175.328 -0.042 0.000 0.992 425 H CA 0.907 56.926 56.048 -0.049 0.000 1.216 425 H CB -1.653 28.085 29.762 -0.039 0.000 1.055 425 H HN 0.589 nan 8.280 nan 0.000 0.351 426 A N 1.074 123.899 122.820 0.008 0.000 2.024 426 A HA 0.053 4.373 4.320 -0.001 0.000 0.220 426 A C 2.532 180.114 177.584 -0.005 0.000 1.164 426 A CA 1.938 53.973 52.037 -0.004 0.000 0.643 426 A CB -0.602 18.376 19.000 -0.037 0.000 0.806 426 A HN 0.578 nan 8.150 nan 0.000 0.451 427 A N 0.462 123.265 122.820 -0.029 0.000 2.032 427 A HA -0.207 4.113 4.320 -0.001 0.000 0.221 427 A C 1.665 179.249 177.584 -0.001 0.000 1.165 427 A CA 1.601 53.624 52.037 -0.024 0.000 0.645 427 A CB -0.601 18.369 19.000 -0.051 0.000 0.807 427 A HN 0.589 nan 8.150 nan 0.000 0.453 428 N N 0.043 118.752 118.700 0.015 0.000 2.521 428 N HA -0.042 4.697 4.740 -0.001 0.000 0.188 428 N C 1.295 176.837 175.510 0.054 0.000 1.146 428 N CA 1.260 54.336 53.050 0.043 0.000 0.893 428 N CB 0.334 38.866 38.487 0.076 0.000 0.975 428 N HN 0.594 nan 8.380 nan 0.000 0.451 429 V N -2.879 117.056 119.914 0.035 0.000 3.621 429 V HA 0.229 4.349 4.120 -0.001 0.000 0.285 429 V C 0.759 176.867 176.094 0.023 0.000 1.346 429 V CA -0.133 62.183 62.300 0.026 0.000 1.104 429 V CB -0.148 31.666 31.823 -0.015 0.000 0.913 429 V HN -0.243 nan 8.190 nan 0.000 0.432 430 V N 2.408 122.337 119.914 0.025 0.000 2.732 430 V HA 0.787 4.907 4.120 -0.001 0.000 0.297 430 V C 1.195 177.310 176.094 0.036 0.000 1.060 430 V CA 0.807 63.121 62.300 0.024 0.000 1.038 430 V CB 0.057 31.890 31.823 0.018 0.000 1.003 430 V HN 1.049 nan 8.190 nan 0.000 0.481 431 G N 2.941 111.764 108.800 0.038 0.000 2.660 431 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.215 431 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.215 431 G C -0.996 173.943 174.900 0.065 0.000 1.345 431 G CA -0.115 45.013 45.100 0.046 0.000 0.877 431 G HN 1.111 nan 8.290 nan 0.000 0.549 432 L N 1.480 122.746 121.223 0.072 0.000 2.276 432 L HA 0.779 5.119 4.340 -0.001 0.000 0.286 432 L C 1.035 177.973 176.870 0.113 0.000 1.061 432 L CA 1.020 55.918 54.840 0.097 0.000 0.807 432 L CB 1.250 43.359 42.059 0.083 0.000 1.177 432 L HN 1.563 nan 8.230 nan 0.000 0.429 433 T N 0.273 114.922 114.554 0.159 0.000 2.838 433 T HA 0.580 4.929 4.350 -0.001 0.000 0.292 433 T C -0.913 173.903 174.700 0.193 0.000 1.113 433 T CA -0.842 61.359 62.100 0.169 0.000 1.008 433 T CB 1.451 70.433 68.868 0.189 0.000 1.259 433 T HN 0.580 nan 8.240 nan 0.000 0.520 434 D N -1.044 119.447 120.400 0.151 0.000 2.272 434 D HA 0.297 4.936 4.640 -0.001 0.000 0.247 434 D C 1.188 177.504 176.300 0.026 0.000 0.990 434 D CA -0.660 53.371 54.000 0.052 0.000 0.931 434 D CB 2.043 42.860 40.800 0.028 0.000 1.195 434 D HN 0.684 nan 8.370 nan 0.000 0.477 435 Q N 0.155 119.808 119.800 -0.246 0.000 2.226 435 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 435 Q C 1.373 177.447 176.000 0.123 0.000 0.975 435 Q CA 1.917 57.582 55.803 -0.231 0.000 0.866 435 Q CB -0.012 28.484 28.738 -0.404 0.000 0.915 435 Q HN 0.718 nan 8.270 nan 0.000 0.440 436 T N -2.408 112.195 114.554 0.081 0.000 2.995 436 T HA -0.085 4.264 4.350 -0.001 0.000 0.269 436 T C 1.258 176.186 174.700 0.379 0.000 1.091 436 T CA 0.950 63.167 62.100 0.194 0.000 1.128 436 T CB -0.143 68.796 68.868 0.118 0.000 0.891 436 T HN 0.207 nan 8.240 nan 0.000 0.492 437 D N 1.074 121.655 120.400 0.302 0.000 2.182 437 D HA -0.047 4.592 4.640 -0.001 0.000 0.201 437 D C 1.905 178.416 176.300 0.351 0.000 0.986 437 D CA 0.688 54.882 54.000 0.324 0.000 0.847 437 D CB -0.164 40.769 40.800 0.221 0.000 0.942 437 D HN 0.312 nan 8.370 nan 0.000 0.467 438 L N 0.153 121.583 121.223 0.344 0.000 2.093 438 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 438 L C 2.037 179.064 176.870 0.262 0.000 1.085 438 L CA 1.204 56.222 54.840 0.297 0.000 0.755 438 L CB -0.661 41.598 42.059 0.333 0.000 0.904 438 L HN -0.073 nan 8.230 nan 0.000 0.435 439 F N -0.725 119.320 119.950 0.159 0.000 2.102 439 F HA -0.277 4.250 4.527 -0.001 0.000 0.298 439 F C 2.033 177.760 175.800 -0.122 0.000 1.105 439 F CA 1.787 59.773 58.000 -0.023 0.000 1.239 439 F CB -0.572 38.319 39.000 -0.182 0.000 0.991 439 F HN 0.140 nan 8.300 nan 0.000 0.474 440 Y N 0.343 120.719 120.300 0.128 0.000 2.224 440 Y HA -0.191 4.359 4.550 -0.001 0.000 0.289 440 Y C 2.689 178.562 175.900 -0.046 0.000 1.146 440 Y CA 1.766 59.868 58.100 0.005 0.000 1.182 440 Y CB -1.370 37.173 38.460 0.139 0.000 0.983 440 Y HN 0.016 nan 8.280 nan 0.000 0.524 441 T N 0.300 114.943 114.554 0.149 0.000 2.684 441 T HA -0.240 4.110 4.350 -0.001 0.000 0.267 441 T C 1.910 176.602 174.700 -0.014 0.000 1.036 441 T CA 1.895 64.054 62.100 0.097 0.000 1.148 441 T CB -0.364 68.577 68.868 0.121 0.000 0.863 441 T HN 0.303 nan 8.240 nan 0.000 0.436 442 M N 0.518 120.073 119.600 -0.074 0.000 2.132 442 M HA -0.064 4.416 4.480 -0.001 0.000 0.263 442 M C 2.440 178.600 176.300 -0.233 0.000 1.065 442 M CA 1.536 56.761 55.300 -0.124 0.000 1.122 442 M CB -0.387 32.175 32.600 -0.063 0.000 1.365 442 M HN 0.099 nan 8.290 nan 0.000 0.411 443 K N 0.757 120.928 120.400 -0.382 0.000 2.009 443 K HA -0.162 4.158 4.320 -0.001 0.000 0.210 443 K C 2.046 178.518 176.600 -0.213 0.000 1.049 443 K CA 1.713 57.769 56.287 -0.384 0.000 0.929 443 K CB -0.154 32.029 32.500 -0.528 0.000 0.714 443 K HN 0.284 nan 8.250 nan 0.000 0.440 444 A N 0.896 123.628 122.820 -0.146 0.000 1.902 444 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 444 A C 2.312 179.737 177.584 -0.266 0.000 1.181 444 A CA 1.917 53.897 52.037 -0.095 0.000 0.623 444 A CB -0.855 18.168 19.000 0.038 0.000 0.818 444 A HN 0.492 nan 8.150 nan 0.000 0.443 445 A N -0.428 122.143 122.820 -0.415 0.000 1.940 445 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 445 A C 2.040 179.367 177.584 -0.428 0.000 1.176 445 A CA 1.555 53.117 52.037 -0.791 0.000 0.631 445 A CB -0.529 18.181 19.000 -0.483 0.000 0.814 445 A HN 0.480 nan 8.150 nan 0.000 0.446 446 L N -1.333 119.740 121.223 -0.251 0.000 2.554 446 L HA 0.173 4.513 4.340 -0.001 0.000 0.226 446 L C 1.554 178.348 176.870 -0.127 0.000 1.137 446 L CA 0.477 55.220 54.840 -0.162 0.000 0.863 446 L CB -0.246 41.743 42.059 -0.116 0.000 0.985 446 L HN 0.587 nan 8.230 nan 0.000 0.451 447 G N 1.053 109.774 108.800 -0.132 0.000 2.225 447 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.264 447 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.264 447 G C -0.031 174.832 174.900 -0.060 0.000 1.060 447 G CA -0.177 44.878 45.100 -0.076 0.000 0.833 447 G HN 0.214 nan 8.290 nan 0.000 0.498 448 L N 0.396 121.571 121.223 -0.081 0.000 2.334 448 L HA 0.456 4.796 4.340 -0.001 0.000 0.277 448 L C 1.473 178.320 176.870 -0.037 0.000 1.075 448 L CA -1.061 53.739 54.840 -0.066 0.000 0.804 448 L CB 0.912 42.910 42.059 -0.101 0.000 1.174 448 L HN 0.366 nan 8.230 nan 0.000 0.438 449 K N 0.000 120.392 120.400 -0.013 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.294 56.287 0.011 0.000 0.838 449 K CB 0.000 32.509 32.500 0.015 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543