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 1zmd_1_D DATA FIRST_RESID 3 DATA SEQUENCE QPIDADVTVI GSGPGGYVAA IKAAQLGFKT VCIEKNETLG GTCLNVGCIP DATA SEQUENCE SKALLNNSHY YHMAHGTDFA SRGIEMSEVR LNLDKMMEQK STAVKALTGG DATA SEQUENCE IAHLFKQNKV VHVNGYGKIT GKNQVTATKA DGGTQVIDTK NILIATGSEV DATA SEQUENCE TPFPGITIDE DTIVSSTGAL SLKKVPEKMV VIGAGVIGVE LGSVWQRLGA DATA SEQUENCE DVTAVEFLGH VGGVGIDMEI SKNFQRILQK QGFKFKLNTK VTGATKKSDG DATA SEQUENCE KIDVSIEAAS GGKAEVITCD VLLVCIGRRP FTKNLGLEEL GIELDPRGRI DATA SEQUENCE PVNTRFQTKI PNIYAIGDVV AGPMLAHKAE DEGIICVEGM AGGAVHIDYN DATA SEQUENCE CVPSVIYTHP EVAWVGKSEE QLKEEGIEYK VGKFPFAANS RAKTNADTDG DATA SEQUENCE MVKILGQKST DRVLGAHILG PGAGEMVNEA ALALEYGASC EDIARVCHAH DATA SEQUENCE PTLSEAFREA NLAASFGKSI NF 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.002 176.000 0.004 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 3 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 4 P HA 0.252 nan 4.420 nan 0.000 0.267 4 P C -0.405 176.897 177.300 0.005 0.000 1.200 4 P CA -0.139 62.964 63.100 0.005 0.000 0.772 4 P CB 0.617 32.321 31.700 0.006 0.000 0.855 5 I N 1.502 122.075 120.570 0.005 0.000 2.693 5 I HA 0.422 4.592 4.170 0.000 0.000 0.303 5 I C -1.010 175.110 176.117 0.004 0.000 1.025 5 I CA -1.028 60.274 61.300 0.004 0.000 1.086 5 I CB 2.050 40.051 38.000 0.002 0.000 1.268 5 I HN 0.395 nan 8.210 nan 0.000 0.440 6 D N 5.942 126.345 120.400 0.005 0.000 2.340 6 D HA 0.814 5.454 4.640 0.000 0.000 0.240 6 D C -1.082 175.221 176.300 0.005 0.000 1.001 6 D CA -0.511 53.493 54.000 0.006 0.000 0.888 6 D CB 2.117 42.923 40.800 0.009 0.000 1.310 6 D HN 0.779 nan 8.370 nan 0.000 0.474 7 A N 0.925 123.747 122.820 0.004 0.000 2.609 7 A HA 0.478 4.798 4.320 0.000 0.000 0.291 7 A C -0.362 177.223 177.584 0.003 0.000 1.096 7 A CA -0.723 51.315 52.037 0.001 0.000 0.684 7 A CB 1.506 20.497 19.000 -0.015 0.000 1.282 7 A HN 0.527 nan 8.150 nan 0.000 0.412 8 D N -0.583 119.824 120.400 0.011 0.000 2.201 8 D HA 0.165 4.805 4.640 0.000 0.000 0.209 8 D C 0.112 176.331 176.300 -0.135 0.000 0.961 8 D CA 1.570 55.570 54.000 0.000 0.000 0.861 8 D CB 0.488 41.378 40.800 0.150 0.000 0.997 8 D HN 0.216 nan 8.370 nan 0.000 0.486 9 V N 0.950 120.770 119.914 -0.157 0.000 2.525 9 V HA 0.303 4.423 4.120 0.000 0.000 0.299 9 V C -0.398 175.621 176.094 -0.126 0.000 1.034 9 V CA -0.520 61.647 62.300 -0.222 0.000 0.863 9 V CB 2.158 33.760 31.823 -0.368 0.000 0.999 9 V HN -0.135 nan 8.190 nan 0.000 0.423 10 T N 4.378 118.877 114.554 -0.092 0.000 2.791 10 T HA 0.502 4.852 4.350 0.000 0.000 0.288 10 T C -0.346 174.326 174.700 -0.047 0.000 0.999 10 T CA -0.334 61.733 62.100 -0.055 0.000 0.952 10 T CB 1.476 70.330 68.868 -0.023 0.000 0.938 10 T HN 0.329 nan 8.240 nan 0.000 0.444 11 V N 5.560 125.446 119.914 -0.047 0.000 2.383 11 V HA 0.426 4.546 4.120 0.000 0.000 0.275 11 V C 0.126 176.226 176.094 0.010 0.000 1.036 11 V CA -0.717 61.567 62.300 -0.027 0.000 0.889 11 V CB 0.971 32.770 31.823 -0.040 0.000 0.985 11 V HN 0.797 nan 8.190 nan 0.000 0.459 12 I N 4.998 125.579 120.570 0.019 0.000 2.306 12 I HA 0.702 4.872 4.170 0.000 0.000 0.288 12 I C 0.711 176.849 176.117 0.034 0.000 1.036 12 I CA 0.032 61.348 61.300 0.027 0.000 1.221 12 I CB 1.000 39.013 38.000 0.022 0.000 1.385 12 I HN 0.872 nan 8.210 nan 0.000 0.472 13 G N 3.835 112.662 108.800 0.046 0.000 2.885 13 G HA2 -0.094 3.866 3.960 0.000 0.000 0.685 13 G HA3 -0.094 3.866 3.960 0.000 0.000 0.685 13 G C -0.120 174.838 174.900 0.095 0.000 1.216 13 G CA -0.258 44.873 45.100 0.052 0.000 0.790 13 G HN 0.714 nan 8.290 nan 0.000 0.631 14 S N 0.903 116.663 115.700 0.099 0.000 2.651 14 S HA 0.610 5.080 4.470 0.000 0.000 0.246 14 S C 1.255 175.948 174.600 0.156 0.000 1.039 14 S CA 0.777 59.073 58.200 0.159 0.000 1.013 14 S CB 0.455 63.712 63.200 0.096 0.000 0.861 14 S HN 1.959 nan 8.310 nan 0.000 0.485 15 G N 2.334 111.207 108.800 0.121 0.000 2.570 15 G HA2 0.417 4.377 3.960 0.000 0.000 0.276 15 G HA3 0.417 4.377 3.960 0.000 0.000 0.276 15 G C -1.539 173.495 174.900 0.222 0.000 1.346 15 G CA -1.465 43.711 45.100 0.126 0.000 1.034 15 G HN 0.190 nan 8.290 nan 0.000 0.512 16 P HA -0.172 nan 4.420 nan 0.000 0.217 16 P C 1.994 179.227 177.300 -0.111 0.000 1.158 16 P CA 2.139 65.282 63.100 0.071 0.000 0.887 16 P CB -0.048 31.680 31.700 0.046 0.000 0.792 17 G N -0.820 107.950 108.800 -0.050 0.000 2.414 17 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 17 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 17 G C 1.813 176.662 174.900 -0.086 0.000 1.188 17 G CA 0.963 46.011 45.100 -0.086 0.000 0.783 17 G HN 0.380 nan 8.290 nan 0.000 0.537 18 G N 0.279 109.077 108.800 -0.004 0.000 2.404 18 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 18 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 18 G C 1.732 176.699 174.900 0.112 0.000 1.174 18 G CA 1.331 46.454 45.100 0.039 0.000 0.780 18 G HN 0.611 nan 8.290 nan 0.000 0.537 19 Y N 0.814 121.190 120.300 0.127 0.000 2.293 19 Y HA 0.086 4.636 4.550 0.000 0.000 0.291 19 Y C 2.347 178.382 175.900 0.224 0.000 1.137 19 Y CA 1.031 59.307 58.100 0.293 0.000 1.202 19 Y CB -0.589 37.940 38.460 0.116 0.000 0.990 19 Y HN 0.011 nan 8.280 nan 0.000 0.537 20 V N 1.297 120.831 119.914 -0.633 0.000 2.379 20 V HA -0.204 3.916 4.120 0.000 0.000 0.245 20 V C 2.880 178.860 176.094 -0.189 0.000 1.044 20 V CA 1.707 63.698 62.300 -0.515 0.000 1.036 20 V CB -1.383 30.104 31.823 -0.560 0.000 0.664 20 V HN 0.618 nan 8.190 nan 0.000 0.453 21 A N 0.118 122.844 122.820 -0.157 0.000 1.908 21 A HA -0.169 4.151 4.320 0.000 0.000 0.218 21 A C 2.418 179.950 177.584 -0.087 0.000 1.181 21 A CA 2.218 54.182 52.037 -0.122 0.000 0.627 21 A CB -0.784 18.136 19.000 -0.133 0.000 0.818 21 A HN 0.570 nan 8.150 nan 0.000 0.445 22 A N -0.157 122.627 122.820 -0.060 0.000 1.877 22 A HA -0.089 4.231 4.320 0.000 0.000 0.216 22 A C 2.143 179.674 177.584 -0.089 0.000 1.186 22 A CA 1.565 53.535 52.037 -0.111 0.000 0.620 22 A CB -0.592 18.279 19.000 -0.216 0.000 0.822 22 A HN 0.497 nan 8.150 nan 0.000 0.443 23 I N -0.856 119.723 120.570 0.014 0.000 2.179 23 I HA -0.243 3.927 4.170 0.000 0.000 0.242 23 I C 2.540 178.665 176.117 0.013 0.000 1.088 23 I CA 1.838 63.169 61.300 0.052 0.000 1.357 23 I CB -0.167 37.925 38.000 0.154 0.000 1.051 23 I HN 0.240 nan 8.210 nan 0.000 0.409 24 K N 1.443 121.839 120.400 -0.006 0.000 2.063 24 K HA -0.144 4.176 4.320 0.000 0.000 0.208 24 K C 2.040 178.658 176.600 0.030 0.000 1.048 24 K CA 1.795 58.079 56.287 -0.004 0.000 0.928 24 K CB -0.450 32.032 32.500 -0.029 0.000 0.713 24 K HN 0.295 nan 8.250 nan 0.000 0.442 25 A N 0.386 123.229 122.820 0.038 0.000 1.902 25 A HA -0.068 4.252 4.320 0.000 0.000 0.217 25 A C 2.364 180.047 177.584 0.165 0.000 1.181 25 A CA 2.086 54.222 52.037 0.164 0.000 0.623 25 A CB -1.072 17.956 19.000 0.046 0.000 0.818 25 A HN 0.420 nan 8.150 nan 0.000 0.443 26 A N -0.712 122.139 122.820 0.052 0.000 1.902 26 A HA -0.211 4.109 4.320 0.000 0.000 0.217 26 A C 2.104 179.691 177.584 0.007 0.000 1.181 26 A CA 1.620 53.671 52.037 0.023 0.000 0.623 26 A CB -0.598 18.384 19.000 -0.029 0.000 0.818 26 A HN 0.651 nan 8.150 nan 0.000 0.443 27 Q N -0.570 119.232 119.800 0.005 0.000 2.170 27 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 27 Q C 1.653 177.630 176.000 -0.037 0.000 0.976 27 Q CA 1.134 56.930 55.803 -0.011 0.000 0.858 27 Q CB -0.283 28.454 28.738 -0.002 0.000 0.907 27 Q HN 0.666 nan 8.270 nan 0.000 0.433 28 L N -0.937 120.262 121.223 -0.041 0.000 2.599 28 L HA 0.077 4.417 4.340 0.000 0.000 0.230 28 L C 1.143 177.851 176.870 -0.270 0.000 1.141 28 L CA 0.512 55.273 54.840 -0.131 0.000 0.877 28 L CB 0.026 42.022 42.059 -0.105 0.000 1.009 28 L HN 0.436 nan 8.230 nan 0.000 0.447 29 G N -0.976 107.718 108.800 -0.177 0.000 2.176 29 G HA2 -0.261 3.699 3.960 0.000 0.000 0.232 29 G HA3 -0.261 3.699 3.960 0.000 0.000 0.232 29 G C 0.065 174.865 174.900 -0.167 0.000 0.986 29 G CA -0.638 44.349 45.100 -0.190 0.000 0.643 29 G HN 0.106 nan 8.290 nan 0.000 0.522 30 F N 1.286 121.209 119.950 -0.046 0.000 2.399 30 F HA 0.485 5.012 4.527 0.000 0.000 0.342 30 F C 1.038 176.807 175.800 -0.052 0.000 1.106 30 F CA -0.452 57.518 58.000 -0.049 0.000 1.196 30 F CB 1.059 40.022 39.000 -0.062 0.000 1.163 30 F HN -0.010 nan 8.300 nan 0.000 0.547 31 K N 2.331 122.831 120.400 0.166 0.000 2.349 31 K HA 0.224 4.544 4.320 0.000 0.000 0.289 31 K C -0.842 175.781 176.600 0.038 0.000 1.064 31 K CA 0.040 56.367 56.287 0.066 0.000 0.947 31 K CB 0.153 32.679 32.500 0.045 0.000 1.007 31 K HN 0.693 nan 8.250 nan 0.000 0.478 32 T N 2.951 117.502 114.554 -0.005 0.000 2.829 32 T HA 0.378 4.728 4.350 0.000 0.000 0.280 32 T C -0.899 173.744 174.700 -0.096 0.000 0.999 32 T CA -0.694 61.370 62.100 -0.060 0.000 0.983 32 T CB 1.706 70.525 68.868 -0.082 0.000 0.968 32 T HN 0.258 nan 8.240 nan 0.000 0.446 33 V N 1.836 121.694 119.914 -0.093 0.000 2.604 33 V HA 0.580 4.700 4.120 0.000 0.000 0.305 33 V C -0.444 175.596 176.094 -0.089 0.000 1.043 33 V CA -0.832 61.420 62.300 -0.080 0.000 0.888 33 V CB 1.899 33.702 31.823 -0.033 0.000 0.995 33 V HN 1.098 nan 8.190 nan 0.000 0.429 34 C N 6.824 126.078 119.300 -0.078 0.000 2.340 34 C HA 0.709 5.169 4.460 0.000 0.000 0.323 34 C C -0.388 174.683 174.990 0.136 0.000 1.260 34 C CA -0.519 58.495 59.018 -0.007 0.000 1.464 34 C CB -0.494 27.203 27.740 -0.071 0.000 2.156 34 C HN 0.799 nan 8.230 nan 0.000 0.476 35 I N 4.844 125.481 120.570 0.113 0.000 2.359 35 I HA 0.503 4.673 4.170 0.000 0.000 0.294 35 I C -0.309 175.889 176.117 0.134 0.000 0.987 35 I CA 0.184 61.562 61.300 0.129 0.000 1.225 35 I CB 1.486 39.526 38.000 0.067 0.000 1.366 35 I HN 0.602 nan 8.210 nan 0.000 0.466 36 E N 5.502 125.811 120.200 0.181 0.000 2.246 36 E HA 0.266 4.616 4.350 0.000 0.000 0.266 36 E C -0.027 176.632 176.600 0.099 0.000 0.880 36 E CA -0.806 55.675 56.400 0.134 0.000 0.762 36 E CB 1.498 31.303 29.700 0.175 0.000 1.180 36 E HN 0.565 nan 8.360 nan 0.000 0.416 37 K N 2.532 122.942 120.400 0.017 0.000 2.243 37 K HA 0.173 4.493 4.320 0.000 0.000 0.201 37 K C 0.255 176.885 176.600 0.050 0.000 1.051 37 K CA 0.107 56.409 56.287 0.025 0.000 0.970 37 K CB 0.027 32.487 32.500 -0.066 0.000 0.755 37 K HN 0.195 nan 8.250 nan 0.000 0.465 38 N N 1.856 120.573 118.700 0.028 0.000 2.347 38 N HA 0.017 4.757 4.740 0.000 0.000 0.253 38 N C 0.522 176.058 175.510 0.044 0.000 1.274 38 N CA -0.194 52.870 53.050 0.023 0.000 0.941 38 N CB 0.769 39.250 38.487 -0.011 0.000 1.200 38 N HN 0.171 nan 8.380 nan 0.000 0.514 39 E N -0.934 119.282 120.200 0.028 0.000 2.204 39 E HA -0.067 4.283 4.350 0.000 0.000 0.194 39 E C 0.146 176.764 176.600 0.030 0.000 0.989 39 E CA 0.869 57.288 56.400 0.033 0.000 0.824 39 E CB 0.221 29.931 29.700 0.017 0.000 0.756 39 E HN 0.714 nan 8.360 nan 0.000 0.477 40 T N -2.686 111.867 114.554 -0.002 0.000 2.907 40 T HA 0.570 4.920 4.350 0.000 0.000 0.290 40 T C -0.102 174.548 174.700 -0.082 0.000 1.066 40 T CA -0.978 61.097 62.100 -0.042 0.000 1.012 40 T CB 1.357 70.186 68.868 -0.065 0.000 1.184 40 T HN -0.114 nan 8.240 nan 0.000 0.522 41 L N 0.376 121.493 121.223 -0.176 0.000 2.448 41 L HA 0.675 5.015 4.340 0.000 0.000 0.258 41 L C 1.696 178.428 176.870 -0.230 0.000 1.104 41 L CA -0.143 54.548 54.840 -0.248 0.000 0.800 41 L CB 0.680 42.455 42.059 -0.473 0.000 1.241 41 L HN 1.176 nan 8.230 nan 0.000 0.472 42 G N -0.743 107.932 108.800 -0.209 0.000 2.231 42 G HA2 -0.009 3.951 3.960 0.000 0.000 0.206 42 G HA3 -0.009 3.951 3.960 0.000 0.000 0.206 42 G C 0.643 175.516 174.900 -0.045 0.000 0.996 42 G CA -0.055 44.946 45.100 -0.164 0.000 0.645 42 G HN 1.383 nan 8.290 nan 0.000 0.498 43 G N -0.497 108.280 108.800 -0.039 0.000 2.581 43 G HA2 -0.153 3.807 3.960 0.000 0.000 0.291 43 G HA3 -0.153 3.807 3.960 0.000 0.000 0.291 43 G C 1.145 176.027 174.900 -0.030 0.000 1.277 43 G CA 1.617 46.703 45.100 -0.023 0.000 0.959 43 G HN 1.316 nan 8.290 nan 0.000 0.554 44 T N -0.218 114.322 114.554 -0.024 0.000 2.652 44 T HA -0.234 4.116 4.350 0.000 0.000 0.267 44 T C 2.507 177.200 174.700 -0.012 0.000 1.039 44 T CA 2.891 64.978 62.100 -0.022 0.000 1.153 44 T CB -0.863 67.995 68.868 -0.016 0.000 0.863 44 T HN 1.166 nan 8.240 nan 0.000 0.428 45 C N 1.046 120.347 119.300 0.001 0.000 2.367 45 C HA -0.090 4.370 4.460 0.000 0.000 0.276 45 C C 2.579 177.560 174.990 -0.014 0.000 1.195 45 C CA 0.885 59.905 59.018 0.004 0.000 1.756 45 C CB -1.471 26.287 27.740 0.029 0.000 2.046 45 C HN 0.584 nan 8.230 nan 0.000 0.453 46 L N 0.671 121.880 121.223 -0.024 0.000 2.072 46 L HA -0.044 4.296 4.340 0.000 0.000 0.205 46 L C 2.496 179.334 176.870 -0.052 0.000 1.079 46 L CA 1.752 56.562 54.840 -0.051 0.000 0.752 46 L CB -0.531 41.474 42.059 -0.089 0.000 0.906 46 L HN 0.547 nan 8.230 nan 0.000 0.436 47 N N -0.826 117.846 118.700 -0.047 0.000 2.305 47 N HA -0.041 4.699 4.740 0.000 0.000 0.179 47 N C 0.996 176.490 175.510 -0.027 0.000 1.019 47 N CA 1.631 54.656 53.050 -0.042 0.000 0.869 47 N CB 0.632 39.092 38.487 -0.046 0.000 1.000 47 N HN 0.294 nan 8.380 nan 0.000 0.431 48 V N -3.165 116.736 119.914 -0.021 0.000 3.017 48 V HA 0.650 4.770 4.120 0.000 0.000 0.354 48 V C 0.506 176.600 176.094 0.001 0.000 1.389 48 V CA -0.220 62.075 62.300 -0.008 0.000 1.163 48 V CB 0.530 32.347 31.823 -0.010 0.000 1.178 48 V HN 0.146 nan 8.190 nan 0.000 0.547 49 G N -0.257 108.540 108.800 -0.006 0.000 3.324 49 G HA2 0.132 4.092 3.960 0.000 0.000 0.188 49 G HA3 0.132 4.092 3.960 0.000 0.000 0.188 49 G C 1.152 176.045 174.900 -0.012 0.000 1.384 49 G CA 0.623 45.724 45.100 0.001 0.000 0.841 49 G HN 0.403 nan 8.290 nan 0.000 0.758 50 C N 0.760 120.048 119.300 -0.019 0.000 2.376 50 C HA -0.083 4.377 4.460 0.000 0.000 0.275 50 C C 2.709 177.642 174.990 -0.095 0.000 1.200 50 C CA 1.612 60.595 59.018 -0.058 0.000 1.756 50 C CB -1.222 26.491 27.740 -0.045 0.000 2.050 50 C HN 0.365 nan 8.230 nan 0.000 0.460 51 I N 2.815 123.342 120.570 -0.071 0.000 2.113 51 I HA -0.046 4.124 4.170 0.000 0.000 0.238 51 I C 0.138 176.215 176.117 -0.066 0.000 1.070 51 I CA 1.563 62.817 61.300 -0.075 0.000 1.332 51 I CB -2.951 35.013 38.000 -0.060 0.000 1.044 51 I HN 0.321 nan 8.210 nan 0.000 0.402 52 P HA -0.112 nan 4.420 nan 0.000 0.217 52 P C 1.879 179.154 177.300 -0.042 0.000 1.150 52 P CA 2.037 65.115 63.100 -0.036 0.000 0.832 52 P CB -0.113 31.576 31.700 -0.017 0.000 0.787 53 S N 0.066 115.742 115.700 -0.039 0.000 2.368 53 S HA -0.117 4.353 4.470 0.000 0.000 0.224 53 S C 2.032 176.590 174.600 -0.069 0.000 1.029 53 S CA 1.104 59.283 58.200 -0.036 0.000 0.988 53 S CB -0.879 62.319 63.200 -0.003 0.000 0.838 53 S HN -0.005 nan 8.310 nan 0.000 0.462 54 K N 2.031 122.360 120.400 -0.118 0.000 2.148 54 K HA 0.310 4.630 4.320 0.000 0.000 0.204 54 K C 2.350 178.893 176.600 -0.095 0.000 1.050 54 K CA 1.065 57.260 56.287 -0.155 0.000 0.942 54 K CB -0.905 31.426 32.500 -0.281 0.000 0.724 54 K HN 0.481 nan 8.250 nan 0.000 0.446 55 A N 0.721 123.495 122.820 -0.078 0.000 1.883 55 A HA -0.158 4.162 4.320 0.000 0.000 0.217 55 A C 2.072 179.622 177.584 -0.058 0.000 1.186 55 A CA 1.440 53.446 52.037 -0.052 0.000 0.624 55 A CB -0.711 18.262 19.000 -0.045 0.000 0.822 55 A HN 0.207 nan 8.150 nan 0.000 0.444 56 L N -0.963 120.210 121.223 -0.084 0.000 2.093 56 L HA -0.134 4.206 4.340 0.000 0.000 0.208 56 L C 2.572 179.366 176.870 -0.127 0.000 1.085 56 L CA 0.820 55.580 54.840 -0.134 0.000 0.755 56 L CB -0.561 41.380 42.059 -0.196 0.000 0.904 56 L HN 0.363 nan 8.230 nan 0.000 0.435 57 L N -0.168 121.005 121.223 -0.084 0.000 2.046 57 L HA -0.252 4.088 4.340 0.000 0.000 0.208 57 L C 2.469 179.313 176.870 -0.044 0.000 1.077 57 L CA 1.552 56.367 54.840 -0.043 0.000 0.747 57 L CB -0.620 41.446 42.059 0.011 0.000 0.896 57 L HN 0.409 nan 8.230 nan 0.000 0.432 58 N N -0.134 118.531 118.700 -0.057 0.000 2.084 58 N HA -0.200 4.540 4.740 0.000 0.000 0.190 58 N C 1.583 177.058 175.510 -0.059 0.000 1.030 58 N CA 1.406 54.401 53.050 -0.091 0.000 0.849 58 N CB 0.071 38.547 38.487 -0.018 0.000 1.012 58 N HN 0.327 nan 8.380 nan 0.000 0.423 59 N N 0.568 119.274 118.700 0.011 0.000 2.188 59 N HA -0.114 4.626 4.740 0.000 0.000 0.184 59 N C 1.923 177.459 175.510 0.044 0.000 1.018 59 N CA 1.417 54.506 53.050 0.065 0.000 0.858 59 N CB -0.509 37.985 38.487 0.012 0.000 0.989 59 N HN 0.376 nan 8.380 nan 0.000 0.426 60 S N -0.248 115.435 115.700 -0.028 0.000 2.406 60 S HA -0.126 4.344 4.470 0.000 0.000 0.228 60 S C 1.892 176.538 174.600 0.076 0.000 1.020 60 S CA 0.905 59.097 58.200 -0.012 0.000 0.965 60 S CB -0.463 62.653 63.200 -0.141 0.000 0.798 60 S HN 0.441 nan 8.310 nan 0.000 0.488 61 H N 0.686 119.706 119.070 -0.083 0.000 2.326 61 H HA -0.030 4.526 4.556 0.000 0.000 0.301 61 H C 1.671 176.917 175.328 -0.137 0.000 1.081 61 H CA 1.943 57.906 56.048 -0.143 0.000 1.334 61 H CB -0.686 28.854 29.762 -0.371 0.000 1.385 61 H HN 0.404 nan 8.280 nan 0.000 0.504 62 Y N -0.701 119.498 120.300 -0.168 0.000 2.224 62 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 62 Y C 2.450 178.184 175.900 -0.278 0.000 1.146 62 Y CA 1.281 59.216 58.100 -0.276 0.000 1.182 62 Y CB -1.200 37.204 38.460 -0.092 0.000 0.983 62 Y HN 0.363 nan 8.280 nan 0.000 0.524 63 Y N -0.010 120.254 120.300 -0.059 0.000 2.145 63 Y HA -0.307 4.243 4.550 0.000 0.000 0.286 63 Y C 2.862 178.718 175.900 -0.074 0.000 1.145 63 Y CA 2.242 60.298 58.100 -0.074 0.000 1.148 63 Y CB -1.024 37.396 38.460 -0.067 0.000 0.981 63 Y HN 0.342 nan 8.280 nan 0.000 0.507 64 H N -0.729 118.172 119.070 -0.282 0.000 2.352 64 H HA -0.172 4.384 4.556 0.000 0.000 0.299 64 H C 1.886 176.994 175.328 -0.366 0.000 1.097 64 H CA 1.559 57.416 56.048 -0.319 0.000 1.311 64 H CB 0.101 29.760 29.762 -0.171 0.000 1.377 64 H HN 0.303 nan 8.280 nan 0.000 0.504 65 M N 0.339 119.573 119.600 -0.610 0.000 2.175 65 M HA -0.070 4.410 4.480 0.000 0.000 0.264 65 M C 2.656 178.486 176.300 -0.783 0.000 1.063 65 M CA 1.171 56.052 55.300 -0.699 0.000 1.119 65 M CB -0.919 31.281 32.600 -0.666 0.000 1.377 65 M HN 0.424 nan 8.290 nan 0.000 0.415 66 A N -0.978 121.336 122.820 -0.844 0.000 1.878 66 A HA -0.147 4.173 4.320 0.000 0.000 0.213 66 A C 2.154 179.528 177.584 -0.351 0.000 1.192 66 A CA 1.217 52.828 52.037 -0.709 0.000 0.619 66 A CB -0.974 17.697 19.000 -0.550 0.000 0.837 66 A HN 0.515 nan 8.150 nan 0.000 0.446 67 H N 0.364 119.133 119.070 -0.500 0.000 2.423 67 H HA 0.002 4.558 4.556 0.000 0.000 0.297 67 H C 1.431 176.613 175.328 -0.244 0.000 1.075 67 H CA 1.415 57.211 56.048 -0.419 0.000 1.342 67 H CB -0.362 28.921 29.762 -0.798 0.000 1.395 67 H HN 0.407 nan 8.280 nan 0.000 0.530 68 G N -0.699 108.055 108.800 -0.077 0.000 2.624 68 G HA2 0.003 3.963 3.960 0.000 0.000 0.217 68 G HA3 0.003 3.963 3.960 0.000 0.000 0.217 68 G C 1.024 175.877 174.900 -0.078 0.000 1.506 68 G CA 0.418 45.508 45.100 -0.016 0.000 1.072 68 G HN 0.328 nan 8.290 nan 0.000 0.568 69 T N -0.326 114.200 114.554 -0.046 0.000 3.035 69 T HA -0.005 4.345 4.350 0.000 0.000 0.259 69 T C 1.854 176.552 174.700 -0.003 0.000 1.078 69 T CA 0.949 63.037 62.100 -0.020 0.000 1.132 69 T CB -0.181 68.692 68.868 0.008 0.000 0.900 69 T HN 0.508 nan 8.240 nan 0.000 0.480 70 D N 0.840 121.218 120.400 -0.036 0.000 2.137 70 D HA -0.159 4.481 4.640 0.000 0.000 0.189 70 D C 1.727 178.153 176.300 0.210 0.000 0.998 70 D CA 1.376 55.406 54.000 0.050 0.000 0.839 70 D CB -0.102 40.691 40.800 -0.012 0.000 0.962 70 D HN 0.220 nan 8.370 nan 0.000 0.446 71 F N 1.346 121.245 119.950 -0.086 0.000 2.126 71 F HA -0.111 4.416 4.527 0.000 0.000 0.299 71 F C 2.626 178.394 175.800 -0.053 0.000 1.096 71 F CA 0.808 58.768 58.000 -0.066 0.000 1.255 71 F CB -1.317 37.638 39.000 -0.074 0.000 0.997 71 F HN 0.013 nan 8.300 nan 0.000 0.479 72 A N -0.043 122.859 122.820 0.136 0.000 1.908 72 A HA -0.222 4.098 4.320 0.000 0.000 0.218 72 A C 2.349 179.951 177.584 0.030 0.000 1.181 72 A CA 2.217 54.286 52.037 0.053 0.000 0.627 72 A CB -1.208 17.805 19.000 0.022 0.000 0.818 72 A HN 0.419 nan 8.150 nan 0.000 0.445 73 S N -0.642 115.081 115.700 0.037 0.000 2.507 73 S HA -0.072 4.398 4.470 0.000 0.000 0.235 73 S C 1.560 176.164 174.600 0.007 0.000 0.988 73 S CA 1.024 59.237 58.200 0.023 0.000 0.944 73 S CB -0.296 62.923 63.200 0.032 0.000 0.762 73 S HN 0.633 nan 8.310 nan 0.000 0.526 74 R N 0.301 120.796 120.500 -0.008 0.000 2.362 74 R HA 0.336 4.676 4.340 0.000 0.000 0.227 74 R C 1.349 177.606 176.300 -0.072 0.000 0.905 74 R CA 0.379 56.447 56.100 -0.054 0.000 1.067 74 R CB 0.229 30.457 30.300 -0.119 0.000 1.078 74 R HN 0.527 nan 8.270 nan 0.000 0.516 75 G N 1.489 110.260 108.800 -0.047 0.000 2.141 75 G HA2 -0.242 3.718 3.960 0.000 0.000 0.231 75 G HA3 -0.242 3.718 3.960 0.000 0.000 0.231 75 G C 0.124 174.988 174.900 -0.061 0.000 0.984 75 G CA -0.394 44.678 45.100 -0.046 0.000 0.660 75 G HN 0.248 nan 8.290 nan 0.000 0.525 76 I N 2.044 122.570 120.570 -0.074 0.000 2.268 76 I HA 0.249 4.419 4.170 0.000 0.000 0.290 76 I C 0.200 176.324 176.117 0.012 0.000 1.125 76 I CA -0.299 60.955 61.300 -0.075 0.000 1.236 76 I CB 0.459 38.326 38.000 -0.221 0.000 1.469 76 I HN 0.144 nan 8.210 nan 0.000 0.512 77 E N 6.973 127.174 120.200 0.001 0.000 2.167 77 E HA 0.527 4.877 4.350 0.000 0.000 0.284 77 E C -0.685 175.925 176.600 0.016 0.000 1.016 77 E CA -0.406 56.001 56.400 0.010 0.000 0.817 77 E CB 1.600 31.298 29.700 -0.003 0.000 1.080 77 E HN 0.444 nan 8.360 nan 0.000 0.397 78 M N 0.982 120.593 119.600 0.019 0.000 2.716 78 M HA 0.344 4.824 4.480 0.000 0.000 0.307 78 M C -0.667 175.630 176.300 -0.006 0.000 1.223 78 M CA -0.569 54.739 55.300 0.014 0.000 0.871 78 M CB 2.428 35.044 32.600 0.027 0.000 1.739 78 M HN 0.190 nan 8.290 nan 0.000 0.475 79 S N 1.251 116.949 115.700 -0.004 0.000 2.596 79 S HA 0.478 4.948 4.470 0.000 0.000 0.318 79 S C -1.113 173.482 174.600 -0.008 0.000 1.097 79 S CA -0.595 57.599 58.200 -0.010 0.000 1.080 79 S CB 1.163 64.361 63.200 -0.004 0.000 0.991 79 S HN 0.686 nan 8.310 nan 0.000 0.471 80 E N 1.893 122.080 120.200 -0.022 0.000 4.156 80 E HA -0.174 4.176 4.350 0.000 0.000 0.158 80 E C -1.366 175.242 176.600 0.014 0.000 1.861 80 E CA 0.111 56.506 56.400 -0.008 0.000 0.926 80 E CB -1.268 28.439 29.700 0.011 0.000 1.062 80 E HN 0.345 nan 8.360 nan 0.000 0.347 81 V N 5.910 125.826 119.914 0.002 0.000 2.432 81 V HA 0.531 4.651 4.120 0.000 0.000 0.275 81 V C 0.871 177.087 176.094 0.202 0.000 1.043 81 V CA 0.571 62.912 62.300 0.068 0.000 0.925 81 V CB 1.038 32.859 31.823 -0.003 0.000 0.985 81 V HN 0.591 nan 8.190 nan 0.000 0.466 82 R N 4.233 124.858 120.500 0.208 0.000 2.750 82 R HA 0.772 5.112 4.340 0.000 0.000 0.281 82 R C -1.352 175.076 176.300 0.213 0.000 0.972 82 R CA -1.053 55.181 56.100 0.224 0.000 0.912 82 R CB 1.878 32.250 30.300 0.119 0.000 1.187 82 R HN 0.482 nan 8.270 nan 0.000 0.464 83 L N 2.350 123.641 121.223 0.114 0.000 2.281 83 L HA 0.326 4.666 4.340 0.000 0.000 0.285 83 L C -0.778 176.051 176.870 -0.068 0.000 1.074 83 L CA -0.144 54.627 54.840 -0.115 0.000 0.817 83 L CB 0.954 42.765 42.059 -0.412 0.000 1.168 83 L HN 0.743 nan 8.230 nan 0.000 0.434 84 N N 4.689 123.354 118.700 -0.058 0.000 2.817 84 N HA 0.051 4.791 4.740 0.000 0.000 0.234 84 N C 0.663 176.140 175.510 -0.054 0.000 1.066 84 N CA -0.366 52.664 53.050 -0.034 0.000 0.926 84 N CB 0.477 38.959 38.487 -0.009 0.000 1.176 84 N HN 0.753 nan 8.380 nan 0.000 0.506 85 L N 2.430 123.618 121.223 -0.057 0.000 2.187 85 L HA -0.065 4.275 4.340 0.000 0.000 0.213 85 L C 1.200 178.062 176.870 -0.013 0.000 1.100 85 L CA 1.729 56.544 54.840 -0.041 0.000 0.765 85 L CB -0.125 41.938 42.059 0.006 0.000 0.904 85 L HN 0.410 nan 8.230 nan 0.000 0.437 86 D N -0.651 119.743 120.400 -0.009 0.000 2.117 86 D HA -0.184 4.456 4.640 0.000 0.000 0.198 86 D C 2.111 178.407 176.300 -0.007 0.000 0.982 86 D CA 1.021 55.020 54.000 -0.002 0.000 0.828 86 D CB 0.090 40.889 40.800 -0.002 0.000 0.967 86 D HN 0.186 nan 8.370 nan 0.000 0.464 87 K N 0.745 121.138 120.400 -0.012 0.000 2.025 87 K HA -0.031 4.289 4.320 0.000 0.000 0.207 87 K C 2.088 178.678 176.600 -0.017 0.000 1.049 87 K CA 0.815 57.095 56.287 -0.011 0.000 0.933 87 K CB -0.447 32.048 32.500 -0.008 0.000 0.714 87 K HN 0.041 nan 8.250 nan 0.000 0.438 88 M N -0.461 119.121 119.600 -0.031 0.000 2.108 88 M HA -0.192 4.288 4.480 0.000 0.000 0.261 88 M C 1.595 177.873 176.300 -0.036 0.000 1.066 88 M CA 1.575 56.850 55.300 -0.043 0.000 1.107 88 M CB -0.018 32.529 32.600 -0.088 0.000 1.356 88 M HN 0.178 nan 8.290 nan 0.000 0.406 89 M N -0.522 119.064 119.600 -0.023 0.000 2.296 89 M HA -0.171 4.309 4.480 0.000 0.000 0.265 89 M C 1.907 178.202 176.300 -0.008 0.000 1.064 89 M CA 1.470 56.765 55.300 -0.008 0.000 1.109 89 M CB -1.276 31.333 32.600 0.015 0.000 1.396 89 M HN 0.443 nan 8.290 nan 0.000 0.430 90 E N -0.023 120.172 120.200 -0.009 0.000 2.072 90 E HA -0.221 4.129 4.350 0.000 0.000 0.191 90 E C 2.073 178.666 176.600 -0.011 0.000 0.985 90 E CA 0.875 57.270 56.400 -0.009 0.000 0.801 90 E CB 0.091 29.786 29.700 -0.008 0.000 0.750 90 E HN 0.342 nan 8.360 nan 0.000 0.452 91 Q N 1.632 121.425 119.800 -0.012 0.000 2.050 91 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 91 Q C 2.060 178.050 176.000 -0.015 0.000 0.980 91 Q CA 1.804 57.601 55.803 -0.010 0.000 0.840 91 Q CB -0.248 28.487 28.738 -0.004 0.000 0.898 91 Q HN 0.211 nan 8.270 nan 0.000 0.424 92 K N -0.330 120.058 120.400 -0.020 0.000 2.009 92 K HA -0.105 4.215 4.320 0.000 0.000 0.210 92 K C 2.150 178.736 176.600 -0.023 0.000 1.049 92 K CA 1.757 58.029 56.287 -0.024 0.000 0.929 92 K CB -0.107 32.378 32.500 -0.026 0.000 0.714 92 K HN 0.079 nan 8.250 nan 0.000 0.440 93 S N 0.151 115.840 115.700 -0.018 0.000 2.402 93 S HA -0.088 4.382 4.470 0.000 0.000 0.229 93 S C 1.808 176.394 174.600 -0.024 0.000 1.021 93 S CA 1.598 59.786 58.200 -0.019 0.000 0.974 93 S CB -0.227 62.965 63.200 -0.013 0.000 0.800 93 S HN 0.463 nan 8.310 nan 0.000 0.484 94 T N 2.146 116.687 114.554 -0.022 0.000 2.777 94 T HA 0.006 4.356 4.350 0.000 0.000 0.266 94 T C 2.161 176.843 174.700 -0.030 0.000 1.040 94 T CA 1.151 63.236 62.100 -0.024 0.000 1.141 94 T CB -0.426 68.430 68.868 -0.019 0.000 0.868 94 T HN 0.450 nan 8.240 nan 0.000 0.444 95 A N 1.080 123.882 122.820 -0.030 0.000 1.877 95 A HA -0.076 4.244 4.320 0.000 0.000 0.216 95 A C 2.564 180.121 177.584 -0.046 0.000 1.186 95 A CA 1.525 53.541 52.037 -0.035 0.000 0.620 95 A CB -1.143 17.837 19.000 -0.033 0.000 0.822 95 A HN 0.339 nan 8.150 nan 0.000 0.443 96 V N 0.339 120.226 119.914 -0.045 0.000 2.392 96 V HA -0.305 3.815 4.120 0.000 0.000 0.249 96 V C 2.568 178.625 176.094 -0.061 0.000 1.059 96 V CA 2.528 64.797 62.300 -0.053 0.000 1.051 96 V CB -0.674 31.123 31.823 -0.044 0.000 0.658 96 V HN 0.713 nan 8.190 nan 0.000 0.455 97 K N 0.044 120.413 120.400 -0.051 0.000 2.062 97 K HA -0.102 4.218 4.320 0.000 0.000 0.205 97 K C 2.229 178.792 176.600 -0.063 0.000 1.051 97 K CA 1.324 57.579 56.287 -0.054 0.000 0.941 97 K CB -0.299 32.177 32.500 -0.040 0.000 0.719 97 K HN 0.405 nan 8.250 nan 0.000 0.440 98 A N 1.440 124.225 122.820 -0.058 0.000 1.877 98 A HA -0.130 4.190 4.320 0.000 0.000 0.216 98 A C 2.124 179.660 177.584 -0.080 0.000 1.186 98 A CA 1.345 53.345 52.037 -0.062 0.000 0.620 98 A CB -0.664 18.305 19.000 -0.052 0.000 0.822 98 A HN 0.314 nan 8.150 nan 0.000 0.443 99 L N -0.128 121.044 121.223 -0.085 0.000 2.056 99 L HA -0.165 4.175 4.340 0.000 0.000 0.207 99 L C 3.041 179.810 176.870 -0.167 0.000 1.078 99 L CA 1.844 56.617 54.840 -0.112 0.000 0.749 99 L CB -1.002 40.998 42.059 -0.098 0.000 0.901 99 L HN 0.656 nan 8.230 nan 0.000 0.433 100 T N -3.078 111.381 114.554 -0.158 0.000 2.788 100 T HA -0.116 4.234 4.350 0.000 0.000 0.268 100 T C 1.902 176.479 174.700 -0.204 0.000 1.044 100 T CA 1.077 63.056 62.100 -0.202 0.000 1.139 100 T CB -0.922 67.857 68.868 -0.149 0.000 0.867 100 T HN 0.400 nan 8.240 nan 0.000 0.454 101 G N 0.971 109.688 108.800 -0.138 0.000 2.443 101 G HA2 0.169 4.129 3.960 0.000 0.000 0.219 101 G HA3 0.169 4.129 3.960 0.000 0.000 0.219 101 G C 1.655 176.492 174.900 -0.105 0.000 1.131 101 G CA 0.519 45.555 45.100 -0.107 0.000 0.775 101 G HN 0.646 nan 8.290 nan 0.000 0.547 102 G N 1.234 109.960 108.800 -0.123 0.000 2.418 102 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 102 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 102 G C 1.734 176.550 174.900 -0.139 0.000 1.158 102 G CA 0.753 45.800 45.100 -0.088 0.000 0.771 102 G HN 0.439 nan 8.290 nan 0.000 0.545 103 I N 1.402 121.771 120.570 -0.335 0.000 2.226 103 I HA -0.198 3.972 4.170 0.000 0.000 0.245 103 I C 3.308 179.083 176.117 -0.569 0.000 1.100 103 I CA 0.971 61.914 61.300 -0.596 0.000 1.374 103 I CB -0.299 37.132 38.000 -0.948 0.000 1.057 103 I HN 0.248 nan 8.210 nan 0.000 0.413 104 A N 0.387 122.974 122.820 -0.388 0.000 1.908 104 A HA -0.321 3.999 4.320 0.000 0.000 0.218 104 A C 2.207 179.771 177.584 -0.034 0.000 1.181 104 A CA 2.304 54.210 52.037 -0.218 0.000 0.627 104 A CB -1.058 17.879 19.000 -0.105 0.000 0.818 104 A HN 0.573 nan 8.150 nan 0.000 0.445 105 H N -0.161 118.861 119.070 -0.080 0.000 2.353 105 H HA -0.001 4.555 4.556 0.000 0.000 0.300 105 H C 1.707 177.055 175.328 0.033 0.000 1.090 105 H CA 1.906 57.946 56.048 -0.014 0.000 1.327 105 H CB -0.280 29.466 29.762 -0.028 0.000 1.383 105 H HN 0.364 nan 8.280 nan 0.000 0.508 106 L N -0.832 120.354 121.223 -0.061 0.000 2.083 106 L HA -0.155 4.185 4.340 0.000 0.000 0.209 106 L C 2.085 179.051 176.870 0.161 0.000 1.083 106 L CA 0.669 55.510 54.840 0.002 0.000 0.752 106 L CB -0.460 41.662 42.059 0.106 0.000 0.899 106 L HN 0.273 nan 8.230 nan 0.000 0.433 107 F N 0.703 120.613 119.950 -0.066 0.000 2.102 107 F HA -0.196 4.331 4.527 0.000 0.000 0.298 107 F C 2.581 178.349 175.800 -0.054 0.000 1.105 107 F CA 1.104 59.082 58.000 -0.038 0.000 1.239 107 F CB -0.729 38.251 39.000 -0.034 0.000 0.991 107 F HN -0.015 nan 8.300 nan 0.000 0.474 108 K N 0.254 120.725 120.400 0.118 0.000 2.026 108 K HA -0.225 4.095 4.320 0.000 0.000 0.208 108 K C 2.051 178.622 176.600 -0.048 0.000 1.048 108 K CA 1.295 57.593 56.287 0.019 0.000 0.929 108 K CB -0.926 31.565 32.500 -0.015 0.000 0.713 108 K HN 0.393 nan 8.250 nan 0.000 0.439 109 Q N 0.846 120.556 119.800 -0.150 0.000 2.135 109 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 109 Q C 1.092 177.062 176.000 -0.049 0.000 0.981 109 Q CA 1.365 57.082 55.803 -0.144 0.000 0.856 109 Q CB 0.085 28.671 28.738 -0.252 0.000 0.902 109 Q HN 0.263 nan 8.270 nan 0.000 0.425 110 N N 0.047 118.737 118.700 -0.015 0.000 2.322 110 N HA 0.032 4.772 4.740 0.000 0.000 0.194 110 N C -0.488 175.010 175.510 -0.020 0.000 1.126 110 N CA 0.306 53.354 53.050 -0.003 0.000 0.845 110 N CB 0.534 39.036 38.487 0.025 0.000 0.976 110 N HN 0.215 nan 8.380 nan 0.000 0.475 111 K N -0.350 120.038 120.400 -0.021 0.000 3.339 111 K HA -0.110 4.210 4.320 0.000 0.000 0.299 111 K C -0.654 175.911 176.600 -0.060 0.000 1.270 111 K CA 0.160 56.431 56.287 -0.026 0.000 0.875 111 K CB -1.773 30.714 32.500 -0.021 0.000 1.298 111 K HN -0.050 nan 8.250 nan 0.000 0.485 112 V N 1.877 121.724 119.914 -0.112 0.000 2.488 112 V HA 0.079 4.199 4.120 0.000 0.000 0.277 112 V C 0.829 176.827 176.094 -0.160 0.000 1.046 112 V CA -0.390 61.753 62.300 -0.261 0.000 0.986 112 V CB 1.525 32.926 31.823 -0.704 0.000 0.989 112 V HN 0.041 nan 8.190 nan 0.000 0.475 113 V N 6.058 125.906 119.914 -0.110 0.000 2.405 113 V HA 0.131 4.251 4.120 0.000 0.000 0.264 113 V C 0.451 176.572 176.094 0.045 0.000 1.048 113 V CA -0.287 62.004 62.300 -0.014 0.000 0.966 113 V CB 0.284 32.099 31.823 -0.013 0.000 1.015 113 V HN 0.875 nan 8.190 nan 0.000 0.477 114 H N 4.914 123.997 119.070 0.022 0.000 2.668 114 H HA 0.503 5.059 4.556 0.000 0.000 0.303 114 H C -1.108 174.256 175.328 0.061 0.000 1.074 114 H CA -0.676 55.429 56.048 0.094 0.000 1.406 114 H CB 1.333 31.218 29.762 0.205 0.000 1.442 114 H HN 0.450 nan 8.280 nan 0.000 0.482 115 V N 6.097 126.055 119.914 0.073 0.000 2.409 115 V HA 0.074 4.194 4.120 0.000 0.000 0.291 115 V C 0.122 176.152 176.094 -0.106 0.000 1.020 115 V CA -0.809 61.444 62.300 -0.077 0.000 0.848 115 V CB 1.273 33.099 31.823 0.006 0.000 0.990 115 V HN 0.814 nan 8.190 nan 0.000 0.430 116 N N 3.299 121.859 118.700 -0.234 0.000 2.444 116 N HA 0.644 5.384 4.740 0.000 0.000 0.271 116 N C 0.034 175.542 175.510 -0.003 0.000 1.069 116 N CA 0.445 53.437 53.050 -0.097 0.000 0.965 116 N CB 0.922 39.334 38.487 -0.126 0.000 1.092 116 N HN 1.018 nan 8.380 nan 0.000 0.476 117 G N 1.737 110.569 108.800 0.054 0.000 2.350 117 G HA2 0.005 3.965 3.960 0.000 0.000 0.304 117 G HA3 0.005 3.965 3.960 0.000 0.000 0.304 117 G C -2.365 172.610 174.900 0.124 0.000 1.421 117 G CA -0.886 44.268 45.100 0.089 0.000 0.934 117 G HN 0.474 nan 8.290 nan 0.000 0.632 118 Y N 1.414 121.745 120.300 0.053 0.000 2.383 118 Y HA 0.548 5.098 4.550 0.000 0.000 0.344 118 Y C 0.917 176.852 175.900 0.059 0.000 0.986 118 Y CA 0.434 58.575 58.100 0.068 0.000 1.175 118 Y CB 1.124 39.624 38.460 0.067 0.000 1.152 118 Y HN 0.779 nan 8.280 nan 0.000 0.511 119 G N 5.628 114.488 108.800 0.099 0.000 2.372 119 G HA2 0.388 4.348 3.960 0.000 0.000 0.283 119 G HA3 0.388 4.348 3.960 0.000 0.000 0.283 119 G C -1.324 173.681 174.900 0.175 0.000 1.177 119 G CA -0.713 44.457 45.100 0.117 0.000 0.842 119 G HN 0.607 nan 8.290 nan 0.000 0.503 120 K N 2.398 122.882 120.400 0.139 0.000 2.507 120 K HA 0.362 4.682 4.320 0.000 0.000 0.251 120 K C -0.516 176.124 176.600 0.066 0.000 0.943 120 K CA -0.843 55.514 56.287 0.116 0.000 0.794 120 K CB 1.619 34.187 32.500 0.113 0.000 1.188 120 K HN 0.404 nan 8.250 nan 0.000 0.428 121 I N 4.451 125.051 120.570 0.050 0.000 2.483 121 I HA -0.009 4.161 4.170 0.000 0.000 0.291 121 I C 1.155 177.287 176.117 0.026 0.000 1.112 121 I CA 0.148 61.467 61.300 0.033 0.000 1.350 121 I CB 0.799 38.814 38.000 0.025 0.000 1.419 121 I HN 0.704 nan 8.210 nan 0.000 0.523 122 T N 1.398 115.966 114.554 0.024 0.000 3.186 122 T HA 0.505 4.855 4.350 0.000 0.000 0.257 122 T C 0.445 175.153 174.700 0.012 0.000 1.029 122 T CA -0.279 61.832 62.100 0.018 0.000 0.916 122 T CB 0.153 69.033 68.868 0.019 0.000 1.041 122 T HN 0.808 nan 8.240 nan 0.000 0.562 123 G N 0.410 109.217 108.800 0.011 0.000 2.361 123 G HA2 0.346 4.306 3.960 0.000 0.000 0.299 123 G HA3 0.346 4.306 3.960 0.000 0.000 0.299 123 G C -0.132 174.772 174.900 0.007 0.000 1.544 123 G CA -0.710 44.394 45.100 0.007 0.000 0.860 123 G HN -0.061 nan 8.290 nan 0.000 0.610 124 K N -0.139 120.263 120.400 0.003 0.000 2.107 124 K HA -0.128 4.192 4.320 0.000 0.000 0.211 124 K C 1.408 178.012 176.600 0.006 0.000 1.049 124 K CA 2.299 58.587 56.287 0.001 0.000 0.927 124 K CB -0.193 32.306 32.500 -0.001 0.000 0.714 124 K HN 0.473 nan 8.250 nan 0.000 0.452 125 N N -0.294 118.411 118.700 0.008 0.000 2.467 125 N HA 0.122 4.862 4.740 0.000 0.000 0.278 125 N C -1.238 174.278 175.510 0.010 0.000 1.306 125 N CA -0.229 52.827 53.050 0.010 0.000 0.905 125 N CB 1.019 39.512 38.487 0.010 0.000 1.236 125 N HN 0.081 nan 8.380 nan 0.000 0.509 126 Q N 0.536 120.343 119.800 0.012 0.000 2.320 126 Q HA 0.480 4.820 4.340 0.000 0.000 0.272 126 Q C -1.966 174.044 176.000 0.018 0.000 1.023 126 Q CA -0.634 55.177 55.803 0.013 0.000 0.855 126 Q CB 2.076 30.821 28.738 0.012 0.000 1.367 126 Q HN -0.022 nan 8.270 nan 0.000 0.406 127 V N 1.980 121.906 119.914 0.020 0.000 2.656 127 V HA 0.600 4.720 4.120 0.000 0.000 0.307 127 V C -0.637 175.476 176.094 0.031 0.000 1.051 127 V CA -0.555 61.761 62.300 0.028 0.000 0.893 127 V CB 2.204 34.043 31.823 0.028 0.000 0.999 127 V HN 0.841 nan 8.190 nan 0.000 0.426 128 T N 3.543 118.122 114.554 0.042 0.000 2.792 128 T HA 0.719 5.069 4.350 0.000 0.000 0.280 128 T C -0.155 174.584 174.700 0.064 0.000 0.990 128 T CA -0.303 61.823 62.100 0.043 0.000 0.960 128 T CB 1.591 70.482 68.868 0.038 0.000 0.939 128 T HN 0.954 nan 8.240 nan 0.000 0.439 129 A N 2.876 125.732 122.820 0.059 0.000 2.288 129 A HA 0.698 5.018 4.320 0.000 0.000 0.320 129 A C 0.160 177.790 177.584 0.075 0.000 1.217 129 A CA -0.641 51.443 52.037 0.079 0.000 0.840 129 A CB 0.561 19.596 19.000 0.058 0.000 1.179 129 A HN 0.688 nan 8.150 nan 0.000 0.504 130 T N 3.467 118.085 114.554 0.107 0.000 2.770 130 T HA 0.344 4.694 4.350 0.000 0.000 0.283 130 T C 0.097 174.849 174.700 0.088 0.000 0.988 130 T CA -0.366 61.782 62.100 0.078 0.000 0.957 130 T CB 0.783 69.688 68.868 0.061 0.000 0.930 130 T HN 0.678 nan 8.240 nan 0.000 0.443 131 K N 1.271 121.704 120.400 0.056 0.000 2.120 131 K HA 0.523 4.843 4.320 0.000 0.000 0.245 131 K C 1.615 178.243 176.600 0.047 0.000 1.024 131 K CA -0.517 55.800 56.287 0.050 0.000 0.906 131 K CB 0.400 32.916 32.500 0.026 0.000 1.051 131 K HN 0.559 nan 8.250 nan 0.000 0.491 132 A N 1.605 124.453 122.820 0.046 0.000 1.948 132 A HA -0.206 4.114 4.320 0.000 0.000 0.220 132 A C 1.334 178.931 177.584 0.023 0.000 1.177 132 A CA 2.264 54.324 52.037 0.038 0.000 0.636 132 A CB -0.677 18.344 19.000 0.035 0.000 0.815 132 A HN 0.896 nan 8.150 nan 0.000 0.449 133 D N -2.134 118.277 120.400 0.019 0.000 2.325 133 D HA 0.292 4.932 4.640 0.000 0.000 0.234 133 D C 1.133 177.439 176.300 0.010 0.000 1.122 133 D CA 0.857 54.865 54.000 0.012 0.000 0.850 133 D CB -0.671 40.135 40.800 0.010 0.000 0.921 133 D HN 0.796 nan 8.370 nan 0.000 0.513 134 G N -0.604 108.203 108.800 0.013 0.000 2.234 134 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 134 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 134 G C 0.736 175.643 174.900 0.012 0.000 0.987 134 G CA 0.094 45.200 45.100 0.010 0.000 0.625 134 G HN 0.819 nan 8.290 nan 0.000 0.532 135 G N 0.347 109.155 108.800 0.013 0.000 2.491 135 G HA2 0.573 4.533 3.960 0.000 0.000 0.238 135 G HA3 0.573 4.533 3.960 0.000 0.000 0.238 135 G C 0.409 175.318 174.900 0.017 0.000 1.277 135 G CA 1.348 46.455 45.100 0.011 0.000 0.851 135 G HN 1.529 nan 8.290 nan 0.000 0.573 136 T N -1.202 113.360 114.554 0.014 0.000 2.908 136 T HA 0.628 4.978 4.350 0.000 0.000 0.290 136 T C -0.652 174.057 174.700 0.015 0.000 1.034 136 T CA -0.895 61.217 62.100 0.019 0.000 1.010 136 T CB 2.309 71.188 68.868 0.019 0.000 1.068 136 T HN 0.568 nan 8.240 nan 0.000 0.481 137 Q N 1.716 121.527 119.800 0.018 0.000 2.292 137 Q HA 0.600 4.940 4.340 0.000 0.000 0.270 137 Q C -1.809 174.202 176.000 0.017 0.000 1.024 137 Q CA -0.661 55.150 55.803 0.013 0.000 0.768 137 Q CB 1.845 30.587 28.738 0.008 0.000 1.250 137 Q HN 0.730 nan 8.270 nan 0.000 0.447 138 V N 5.712 125.634 119.914 0.014 0.000 2.481 138 V HA 0.540 4.660 4.120 0.000 0.000 0.286 138 V C -0.371 175.730 176.094 0.012 0.000 1.042 138 V CA -0.507 61.802 62.300 0.015 0.000 0.928 138 V CB 1.363 33.194 31.823 0.012 0.000 0.986 138 V HN 0.756 nan 8.190 nan 0.000 0.462 139 I N 4.147 124.724 120.570 0.013 0.000 2.410 139 I HA 0.374 4.544 4.170 0.000 0.000 0.286 139 I C -0.443 175.679 176.117 0.009 0.000 1.009 139 I CA -0.246 61.059 61.300 0.009 0.000 1.111 139 I CB 1.595 39.600 38.000 0.008 0.000 1.262 139 I HN 0.453 nan 8.210 nan 0.000 0.443 140 D N 4.600 125.004 120.400 0.007 0.000 2.280 140 D HA 0.345 4.985 4.640 0.000 0.000 0.243 140 D C -0.113 176.191 176.300 0.005 0.000 1.129 140 D CA 0.179 54.184 54.000 0.007 0.000 0.848 140 D CB 2.009 42.814 40.800 0.008 0.000 1.107 140 D HN 0.416 nan 8.370 nan 0.000 0.471 141 T N 0.864 115.420 114.554 0.004 0.000 2.900 141 T HA 0.212 4.562 4.350 0.000 0.000 0.303 141 T C 0.876 175.577 174.700 0.001 0.000 1.142 141 T CA -0.625 61.474 62.100 -0.002 0.000 1.007 141 T CB 1.645 70.507 68.868 -0.011 0.000 1.156 141 T HN 0.135 nan 8.240 nan 0.000 0.490 142 K N 1.562 121.960 120.400 -0.004 0.000 2.025 142 K HA 0.132 4.452 4.320 0.000 0.000 0.207 142 K C 0.630 177.234 176.600 0.006 0.000 1.049 142 K CA 0.977 57.266 56.287 0.004 0.000 0.933 142 K CB 0.100 32.604 32.500 0.007 0.000 0.714 142 K HN 0.482 nan 8.250 nan 0.000 0.438 143 N N -0.031 118.654 118.700 -0.025 0.000 2.265 143 N HA 0.379 5.119 4.740 0.000 0.000 0.300 143 N C -1.063 174.450 175.510 0.006 0.000 1.148 143 N CA -0.505 52.553 53.050 0.013 0.000 0.772 143 N CB 2.380 40.828 38.487 -0.065 0.000 1.434 143 N HN -0.097 nan 8.380 nan 0.000 0.481 144 I N 1.493 122.114 120.570 0.084 0.000 2.466 144 I HA 0.302 4.472 4.170 0.000 0.000 0.289 144 I C -1.058 175.127 176.117 0.114 0.000 1.026 144 I CA -0.834 60.503 61.300 0.061 0.000 1.078 144 I CB 2.236 40.269 38.000 0.055 0.000 1.249 144 I HN 0.211 nan 8.210 nan 0.000 0.429 145 L N 8.240 129.487 121.223 0.040 0.000 2.316 145 L HA 0.580 4.920 4.340 0.000 0.000 0.280 145 L C -0.817 176.079 176.870 0.043 0.000 1.006 145 L CA -0.086 54.783 54.840 0.048 0.000 0.836 145 L CB 1.107 43.131 42.059 -0.059 0.000 1.221 145 L HN 0.400 nan 8.230 nan 0.000 0.418 146 I N 5.633 126.247 120.570 0.073 0.000 2.337 146 I HA 0.454 4.624 4.170 0.000 0.000 0.291 146 I C 0.629 176.778 176.117 0.053 0.000 1.046 146 I CA 0.178 61.512 61.300 0.058 0.000 1.324 146 I CB 1.312 39.349 38.000 0.062 0.000 1.409 146 I HN 0.841 nan 8.210 nan 0.000 0.494 147 A N 3.642 126.489 122.820 0.044 0.000 2.992 147 A HA 0.206 4.526 4.320 0.000 0.000 0.263 147 A C 1.044 178.663 177.584 0.057 0.000 0.928 147 A CA -0.286 51.775 52.037 0.041 0.000 1.061 147 A CB -0.392 18.621 19.000 0.022 0.000 1.173 147 A HN 0.741 nan 8.150 nan 0.000 0.482 148 T N -3.196 111.405 114.554 0.079 0.000 3.113 148 T HA 0.376 4.726 4.350 0.000 0.000 0.263 148 T C 1.524 176.323 174.700 0.165 0.000 1.143 148 T CA 1.207 63.384 62.100 0.129 0.000 1.090 148 T CB -0.358 68.608 68.868 0.162 0.000 0.922 148 T HN 1.951 nan 8.240 nan 0.000 0.521 149 G N 1.763 110.631 108.800 0.113 0.000 2.574 149 G HA2 -0.197 3.763 3.960 0.000 0.000 0.286 149 G HA3 -0.197 3.763 3.960 0.000 0.000 0.286 149 G C 0.110 175.089 174.900 0.133 0.000 1.212 149 G CA 0.654 45.809 45.100 0.093 0.000 0.979 149 G HN 1.611 nan 8.290 nan 0.000 0.557 150 S N -0.477 115.275 115.700 0.087 0.000 2.732 150 S HA 0.812 5.282 4.470 0.000 0.000 0.293 150 S C -0.694 173.922 174.600 0.027 0.000 1.159 150 S CA 0.382 58.643 58.200 0.101 0.000 0.847 150 S CB 2.465 65.704 63.200 0.065 0.000 1.169 150 S HN 1.759 nan 8.310 nan 0.000 0.501 151 E N -0.443 119.793 120.200 0.061 0.000 2.413 151 E HA 0.625 4.975 4.350 0.000 0.000 0.277 151 E C -1.355 175.273 176.600 0.047 0.000 0.958 151 E CA -1.268 55.139 56.400 0.012 0.000 0.779 151 E CB 1.492 31.229 29.700 0.062 0.000 1.278 151 E HN 0.416 nan 8.360 nan 0.000 0.456 152 V N 1.475 121.410 119.914 0.034 0.000 2.872 152 V HA 0.051 4.171 4.120 0.000 0.000 0.307 152 V C 0.287 176.420 176.094 0.065 0.000 1.072 152 V CA 0.280 62.610 62.300 0.050 0.000 1.148 152 V CB 1.046 32.898 31.823 0.047 0.000 0.954 152 V HN 0.736 nan 8.190 nan 0.000 0.490 153 T N 7.164 121.758 114.554 0.066 0.000 2.729 153 T HA 0.269 4.619 4.350 0.000 0.000 0.296 153 T C -2.014 172.731 174.700 0.074 0.000 0.928 153 T CA -0.574 61.562 62.100 0.061 0.000 1.045 153 T CB 0.835 69.731 68.868 0.046 0.000 0.902 153 T HN 0.623 nan 8.240 nan 0.000 0.500 154 P HA 0.238 nan 4.420 nan 0.000 0.274 154 P C -0.838 176.526 177.300 0.108 0.000 1.231 154 P CA -0.595 62.562 63.100 0.096 0.000 0.790 154 P CB 0.642 32.388 31.700 0.076 0.000 0.951 155 F N 4.581 124.538 119.950 0.012 0.000 2.371 155 F HA 0.335 4.862 4.527 0.000 0.000 0.363 155 F C -1.899 173.904 175.800 0.005 0.000 1.122 155 F CA -2.892 55.112 58.000 0.007 0.000 1.129 155 F CB 0.751 39.757 39.000 0.010 0.000 1.173 155 F HN 0.150 nan 8.300 nan 0.000 0.489 156 P HA 0.216 nan 4.420 nan 0.000 0.267 156 P C 0.488 177.901 177.300 0.188 0.000 1.209 156 P CA 0.938 64.057 63.100 0.031 0.000 0.763 156 P CB 1.088 32.737 31.700 -0.086 0.000 0.816 157 G N 3.341 112.245 108.800 0.174 0.000 2.284 157 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 157 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 157 G C -0.021 174.972 174.900 0.154 0.000 1.009 157 G CA -0.303 44.898 45.100 0.170 0.000 0.625 157 G HN 0.521 nan 8.290 nan 0.000 0.501 158 I N 2.370 123.067 120.570 0.211 0.000 2.362 158 I HA 0.426 4.596 4.170 0.000 0.000 0.289 158 I C -0.229 175.933 176.117 0.074 0.000 0.994 158 I CA -0.575 60.769 61.300 0.073 0.000 1.158 158 I CB 2.014 39.961 38.000 -0.090 0.000 1.315 158 I HN -0.009 nan 8.210 nan 0.000 0.451 159 T N 7.104 121.678 114.554 0.034 0.000 2.767 159 T HA 0.500 4.851 4.350 0.000 0.000 0.288 159 T C 0.104 174.811 174.700 0.012 0.000 0.963 159 T CA -0.292 61.827 62.100 0.031 0.000 1.019 159 T CB 0.755 69.636 68.868 0.022 0.000 0.923 159 T HN 0.261 nan 8.240 nan 0.000 0.468 160 I N 3.675 124.257 120.570 0.020 0.000 2.416 160 I HA 0.176 4.346 4.170 0.000 0.000 0.288 160 I C 0.696 176.814 176.117 0.001 0.000 1.051 160 I CA -0.183 61.121 61.300 0.006 0.000 1.375 160 I CB 0.962 38.973 38.000 0.018 0.000 1.407 160 I HN 0.735 nan 8.210 nan 0.000 0.516 161 D N 3.534 123.927 120.400 -0.012 0.000 2.469 161 D HA -0.004 4.636 4.640 0.000 0.000 0.213 161 D C 0.376 176.665 176.300 -0.019 0.000 1.135 161 D CA -0.182 53.810 54.000 -0.013 0.000 0.834 161 D CB 0.242 41.031 40.800 -0.019 0.000 1.009 161 D HN 0.391 nan 8.370 nan 0.000 0.507 162 E N -0.445 119.742 120.200 -0.022 0.000 3.065 162 E HA -0.279 4.071 4.350 0.000 0.000 0.277 162 E C 0.101 176.677 176.600 -0.040 0.000 1.008 162 E CA 1.462 57.846 56.400 -0.026 0.000 0.864 162 E CB -1.614 28.077 29.700 -0.015 0.000 1.439 162 E HN 0.621 nan 8.360 nan 0.000 0.445 163 D N -0.804 119.567 120.400 -0.048 0.000 3.161 163 D HA 0.058 4.698 4.640 0.000 0.000 0.287 163 D C 1.747 177.997 176.300 -0.084 0.000 1.343 163 D CA 2.025 55.989 54.000 -0.060 0.000 1.070 163 D CB 0.033 40.804 40.800 -0.048 0.000 1.188 163 D HN 0.131 nan 8.370 nan 0.000 0.409 164 T N -1.859 112.647 114.554 -0.079 0.000 2.969 164 T HA 0.339 4.689 4.350 0.000 0.000 0.250 164 T C 0.883 175.526 174.700 -0.093 0.000 1.021 164 T CA -0.195 61.848 62.100 -0.096 0.000 1.003 164 T CB 0.356 69.174 68.868 -0.083 0.000 1.040 164 T HN 0.096 nan 8.240 nan 0.000 0.492 165 I N 3.852 124.378 120.570 -0.073 0.000 2.388 165 I HA 0.499 4.669 4.170 0.000 0.000 0.281 165 I C -0.348 175.737 176.117 -0.054 0.000 1.046 165 I CA -1.223 60.036 61.300 -0.068 0.000 1.187 165 I CB 1.502 39.467 38.000 -0.058 0.000 1.351 165 I HN 0.118 nan 8.210 nan 0.000 0.472 166 V N 2.598 122.477 119.914 -0.059 0.000 2.881 166 V HA 0.790 4.910 4.120 0.000 0.000 0.316 166 V C 0.221 176.309 176.094 -0.011 0.000 1.070 166 V CA -0.416 61.861 62.300 -0.038 0.000 0.976 166 V CB 1.767 33.556 31.823 -0.056 0.000 1.038 166 V HN 0.682 nan 8.190 nan 0.000 0.446 167 S N 1.303 117.008 115.700 0.008 0.000 2.745 167 S HA 0.392 4.862 4.470 0.000 0.000 0.292 167 S C 1.401 176.025 174.600 0.040 0.000 1.127 167 S CA 0.112 58.330 58.200 0.030 0.000 1.007 167 S CB 1.083 64.302 63.200 0.032 0.000 1.165 167 S HN 1.844 nan 8.310 nan 0.000 0.544 168 S N 0.276 116.010 115.700 0.056 0.000 2.402 168 S HA -0.156 4.314 4.470 0.000 0.000 0.233 168 S C 1.689 176.327 174.600 0.064 0.000 1.030 168 S CA 1.846 60.090 58.200 0.073 0.000 1.003 168 S CB -1.703 61.541 63.200 0.073 0.000 0.813 168 S HN 0.787 nan 8.310 nan 0.000 0.477 169 T N 2.053 116.631 114.554 0.041 0.000 2.674 169 T HA 0.042 4.392 4.350 0.000 0.000 0.265 169 T C 2.106 176.826 174.700 0.033 0.000 1.039 169 T CA 1.456 63.574 62.100 0.031 0.000 1.150 169 T CB -1.157 67.719 68.868 0.013 0.000 0.864 169 T HN 0.631 nan 8.240 nan 0.000 0.427 170 G N 1.006 109.817 108.800 0.018 0.000 2.408 170 G HA2 -0.006 3.954 3.960 0.000 0.000 0.217 170 G HA3 -0.006 3.954 3.960 0.000 0.000 0.217 170 G C 1.823 176.729 174.900 0.011 0.000 1.150 170 G CA 0.822 45.923 45.100 0.002 0.000 0.776 170 G HN 0.576 nan 8.290 nan 0.000 0.542 171 A N 0.437 123.277 122.820 0.033 0.000 2.024 171 A HA 0.115 4.435 4.320 0.000 0.000 0.220 171 A C 2.311 180.064 177.584 0.280 0.000 1.164 171 A CA 0.991 53.081 52.037 0.088 0.000 0.643 171 A CB -0.298 18.779 19.000 0.128 0.000 0.806 171 A HN 0.375 nan 8.150 nan 0.000 0.451 172 L N -0.877 120.460 121.223 0.189 0.000 2.395 172 L HA 0.001 4.341 4.340 0.000 0.000 0.218 172 L C 1.136 178.118 176.870 0.187 0.000 1.130 172 L CA 0.869 55.820 54.840 0.186 0.000 0.826 172 L CB 0.120 42.234 42.059 0.093 0.000 0.941 172 L HN 0.256 nan 8.230 nan 0.000 0.451 173 S N -0.405 115.384 115.700 0.149 0.000 2.855 173 S HA 0.312 4.782 4.470 0.000 0.000 0.249 173 S C 0.361 175.007 174.600 0.077 0.000 1.033 173 S CA -0.502 57.764 58.200 0.111 0.000 1.038 173 S CB 0.285 63.516 63.200 0.051 0.000 0.960 173 S HN 0.093 nan 8.310 nan 0.000 0.548 174 L N 2.084 123.344 121.223 0.061 0.000 2.593 174 L HA 0.046 4.386 4.340 0.000 0.000 0.287 174 L C 1.532 178.381 176.870 -0.034 0.000 1.243 174 L CA 0.030 54.790 54.840 -0.132 0.000 0.890 174 L CB 0.336 42.045 42.059 -0.583 0.000 1.134 174 L HN 0.085 nan 8.230 nan 0.000 0.502 175 K N 2.744 123.104 120.400 -0.066 0.000 2.366 175 K HA -0.007 4.313 4.320 0.000 0.000 0.198 175 K C 0.234 176.819 176.600 -0.025 0.000 1.044 175 K CA 0.791 57.062 56.287 -0.027 0.000 0.973 175 K CB -0.006 32.472 32.500 -0.037 0.000 0.767 175 K HN 0.652 nan 8.250 nan 0.000 0.475 176 K N -1.866 118.488 120.400 -0.076 0.000 2.575 176 K HA 0.243 4.563 4.320 0.000 0.000 0.279 176 K C -0.818 175.706 176.600 -0.127 0.000 0.969 176 K CA -0.792 55.462 56.287 -0.054 0.000 0.868 176 K CB 1.439 33.903 32.500 -0.060 0.000 1.457 176 K HN -0.314 nan 8.250 nan 0.000 0.426 177 V N 3.129 123.034 119.914 -0.014 0.000 2.485 177 V HA 0.159 4.279 4.120 0.000 0.000 0.287 177 V C -1.713 174.305 176.094 -0.127 0.000 1.022 177 V CA -0.879 61.420 62.300 -0.002 0.000 1.067 177 V CB 0.021 31.909 31.823 0.109 0.000 0.967 177 V HN 0.735 nan 8.190 nan 0.000 0.479 178 P HA 0.120 nan 4.420 nan 0.000 0.275 178 P C 0.624 177.852 177.300 -0.120 0.000 1.227 178 P CA -0.208 62.769 63.100 -0.205 0.000 0.781 178 P CB 1.358 32.883 31.700 -0.292 0.000 0.906 179 E N 2.837 122.980 120.200 -0.095 0.000 2.031 179 E HA -0.154 4.196 4.350 0.000 0.000 0.193 179 E C 0.278 176.834 176.600 -0.074 0.000 0.994 179 E CA 1.121 57.480 56.400 -0.068 0.000 0.800 179 E CB 0.174 29.839 29.700 -0.057 0.000 0.752 179 E HN 0.355 nan 8.360 nan 0.000 0.447 180 K N 0.398 120.744 120.400 -0.089 0.000 2.471 180 K HA 0.315 4.635 4.320 0.000 0.000 0.252 180 K C -1.430 175.102 176.600 -0.113 0.000 0.938 180 K CA -0.552 55.681 56.287 -0.091 0.000 0.796 180 K CB 1.542 33.998 32.500 -0.073 0.000 1.161 180 K HN 0.051 nan 8.250 nan 0.000 0.425 181 M N 4.611 124.138 119.600 -0.123 0.000 2.393 181 M HA 0.405 4.885 4.480 0.000 0.000 0.316 181 M C -1.728 174.506 176.300 -0.110 0.000 1.087 181 M CA -0.841 54.379 55.300 -0.134 0.000 0.937 181 M CB 1.899 34.401 32.600 -0.163 0.000 1.668 181 M HN 0.343 nan 8.290 nan 0.000 0.438 182 V N 5.139 124.998 119.914 -0.092 0.000 2.448 182 V HA 0.511 4.631 4.120 0.000 0.000 0.295 182 V C -0.803 175.266 176.094 -0.042 0.000 1.025 182 V CA -0.657 61.605 62.300 -0.063 0.000 0.859 182 V CB 1.986 33.773 31.823 -0.061 0.000 0.988 182 V HN 0.695 nan 8.190 nan 0.000 0.431 183 V N 6.600 126.516 119.914 0.002 0.000 2.370 183 V HA 0.463 4.583 4.120 0.000 0.000 0.283 183 V C 0.016 176.152 176.094 0.070 0.000 1.023 183 V CA -0.459 61.871 62.300 0.050 0.000 0.857 183 V CB 1.685 33.581 31.823 0.121 0.000 0.985 183 V HN 0.659 nan 8.190 nan 0.000 0.443 184 I N 4.922 125.524 120.570 0.054 0.000 2.291 184 I HA 0.617 4.787 4.170 0.000 0.000 0.292 184 I C 0.830 177.029 176.117 0.137 0.000 1.064 184 I CA 0.166 61.514 61.300 0.079 0.000 1.269 184 I CB 0.658 38.673 38.000 0.025 0.000 1.418 184 I HN 0.892 nan 8.210 nan 0.000 0.485 185 G N 4.542 113.436 108.800 0.158 0.000 3.444 185 G HA2 0.083 4.043 3.960 0.000 0.000 0.685 185 G HA3 0.083 4.043 3.960 0.000 0.000 0.685 185 G C -0.257 174.747 174.900 0.172 0.000 1.145 185 G CA -0.396 44.800 45.100 0.159 0.000 0.973 185 G HN 0.887 nan 8.290 nan 0.000 0.525 186 A N 1.899 124.813 122.820 0.156 0.000 2.988 186 A HA 0.751 5.071 4.320 0.000 0.000 0.288 186 A C 1.457 179.113 177.584 0.120 0.000 1.385 186 A CA 1.157 53.299 52.037 0.174 0.000 1.001 186 A CB -0.323 18.770 19.000 0.156 0.000 1.071 186 A HN 2.037 nan 8.150 nan 0.000 0.608 187 G N -0.942 107.944 108.800 0.143 0.000 2.504 187 G HA2 0.342 4.302 3.960 0.000 0.000 0.257 187 G HA3 0.342 4.302 3.960 0.000 0.000 0.257 187 G C 1.093 176.115 174.900 0.203 0.000 1.451 187 G CA 0.343 45.534 45.100 0.151 0.000 1.059 187 G HN 0.183 nan 8.290 nan 0.000 0.550 188 V N 0.158 120.197 119.914 0.208 0.000 2.307 188 V HA -0.133 3.987 4.120 0.000 0.000 0.245 188 V C 2.813 179.041 176.094 0.224 0.000 1.045 188 V CA 1.451 63.889 62.300 0.230 0.000 1.024 188 V CB -0.749 31.195 31.823 0.202 0.000 0.651 188 V HN 0.530 nan 8.190 nan 0.000 0.449 189 I N 0.945 121.629 120.570 0.190 0.000 2.179 189 I HA -0.183 3.987 4.170 0.000 0.000 0.242 189 I C 2.660 178.905 176.117 0.214 0.000 1.088 189 I CA 1.832 63.240 61.300 0.181 0.000 1.357 189 I CB -1.004 37.084 38.000 0.146 0.000 1.051 189 I HN 0.427 nan 8.210 nan 0.000 0.409 190 G N 0.431 109.365 108.800 0.223 0.000 2.440 190 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 190 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 190 G C 1.693 176.825 174.900 0.386 0.000 1.154 190 G CA 0.988 46.251 45.100 0.271 0.000 0.767 190 G HN 0.261 nan 8.290 nan 0.000 0.552 191 V N 0.503 120.630 119.914 0.355 0.000 2.453 191 V HA -0.121 3.999 4.120 0.000 0.000 0.247 191 V C 2.662 179.018 176.094 0.437 0.000 1.048 191 V CA 2.056 64.595 62.300 0.397 0.000 1.049 191 V CB -0.366 31.642 31.823 0.309 0.000 0.672 191 V HN 0.462 nan 8.190 nan 0.000 0.457 192 E N 0.174 120.573 120.200 0.332 0.000 2.015 192 E HA -0.140 4.210 4.350 0.000 0.000 0.191 192 E C 2.268 178.991 176.600 0.205 0.000 0.991 192 E CA 1.261 57.822 56.400 0.269 0.000 0.802 192 E CB -0.194 29.642 29.700 0.226 0.000 0.759 192 E HN 0.464 nan 8.360 nan 0.000 0.447 193 L N 0.460 121.800 121.223 0.196 0.000 2.056 193 L HA -0.075 4.265 4.340 0.000 0.000 0.207 193 L C 2.625 179.607 176.870 0.186 0.000 1.078 193 L CA 1.125 56.068 54.840 0.171 0.000 0.749 193 L CB -0.824 41.368 42.059 0.222 0.000 0.901 193 L HN 0.253 nan 8.230 nan 0.000 0.433 194 G N -0.949 107.971 108.800 0.201 0.000 2.442 194 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 194 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 194 G C 1.829 176.596 174.900 -0.222 0.000 1.141 194 G CA 1.114 46.198 45.100 -0.027 0.000 0.763 194 G HN 0.338 nan 8.290 nan 0.000 0.554 195 S N -0.733 115.012 115.700 0.075 0.000 2.387 195 S HA -0.036 4.434 4.470 0.000 0.000 0.226 195 S C 2.519 177.088 174.600 -0.052 0.000 1.026 195 S CA 1.086 59.323 58.200 0.063 0.000 0.972 195 S CB -0.204 63.173 63.200 0.294 0.000 0.814 195 S HN 0.130 nan 8.310 nan 0.000 0.477 196 V N 0.405 120.259 119.914 -0.101 0.000 2.233 196 V HA -0.215 3.905 4.120 0.000 0.000 0.247 196 V C 1.958 177.791 176.094 -0.435 0.000 1.050 196 V CA 2.128 64.240 62.300 -0.312 0.000 1.010 196 V CB -0.840 30.674 31.823 -0.515 0.000 0.637 196 V HN 0.678 nan 8.190 nan 0.000 0.444 197 W N -0.573 120.666 121.300 -0.101 0.000 2.402 197 W HA -0.149 4.511 4.660 0.000 0.000 0.286 197 W C 2.668 179.087 176.519 -0.167 0.000 1.221 197 W CA 1.172 58.438 57.345 -0.133 0.000 1.257 197 W CB -0.349 29.029 29.460 -0.137 0.000 1.120 197 W HN 0.190 nan 8.180 nan 0.000 0.551 198 Q N 1.482 121.243 119.800 -0.066 0.000 2.061 198 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 198 Q C 2.006 177.939 176.000 -0.112 0.000 0.984 198 Q CA 1.799 57.511 55.803 -0.151 0.000 0.846 198 Q CB -0.377 28.182 28.738 -0.299 0.000 0.902 198 Q HN 0.332 nan 8.270 nan 0.000 0.421 199 R N -0.116 120.312 120.500 -0.120 0.000 2.120 199 R HA -0.033 4.307 4.340 0.000 0.000 0.234 199 R C 2.341 178.636 176.300 -0.008 0.000 1.123 199 R CA 1.047 57.083 56.100 -0.107 0.000 0.975 199 R CB -0.236 30.023 30.300 -0.068 0.000 0.866 199 R HN 0.266 nan 8.270 nan 0.000 0.446 200 L N -0.516 120.668 121.223 -0.065 0.000 2.599 200 L HA 0.141 4.481 4.340 0.000 0.000 0.230 200 L C 1.120 177.972 176.870 -0.030 0.000 1.141 200 L CA 0.568 55.339 54.840 -0.115 0.000 0.877 200 L CB 0.245 42.175 42.059 -0.216 0.000 1.009 200 L HN 0.559 nan 8.230 nan 0.000 0.447 201 G N -0.711 108.087 108.800 -0.002 0.000 2.260 201 G HA2 -0.152 3.808 3.960 0.000 0.000 0.179 201 G HA3 -0.152 3.808 3.960 0.000 0.000 0.179 201 G C 0.315 175.213 174.900 -0.003 0.000 1.002 201 G CA -0.188 44.910 45.100 -0.005 0.000 0.677 201 G HN 0.374 nan 8.290 nan 0.000 0.486 202 A N 0.293 123.124 122.820 0.018 0.000 2.371 202 A HA 0.589 4.909 4.320 0.000 0.000 0.257 202 A C -0.035 177.508 177.584 -0.069 0.000 1.089 202 A CA 0.572 52.600 52.037 -0.014 0.000 0.794 202 A CB 0.554 19.569 19.000 0.024 0.000 1.029 202 A HN 0.497 nan 8.150 nan 0.000 0.488 203 D N 1.640 121.992 120.400 -0.081 0.000 2.380 203 D HA 0.416 5.056 4.640 0.000 0.000 0.230 203 D C -0.611 175.606 176.300 -0.138 0.000 1.154 203 D CA 0.082 54.023 54.000 -0.098 0.000 0.859 203 D CB 0.521 41.279 40.800 -0.070 0.000 1.045 203 D HN 0.182 nan 8.370 nan 0.000 0.495 204 V N 3.463 123.248 119.914 -0.214 0.000 2.513 204 V HA 0.591 4.711 4.120 0.000 0.000 0.299 204 V C 0.336 176.274 176.094 -0.261 0.000 1.035 204 V CA -0.660 61.463 62.300 -0.294 0.000 0.889 204 V CB 1.950 33.443 31.823 -0.551 0.000 0.988 204 V HN 0.596 nan 8.190 nan 0.000 0.440 205 T N 3.219 117.675 114.554 -0.163 0.000 2.921 205 T HA 0.729 5.079 4.350 0.000 0.000 0.297 205 T C -0.386 174.311 174.700 -0.006 0.000 1.013 205 T CA -0.340 61.710 62.100 -0.084 0.000 0.990 205 T CB 1.733 70.571 68.868 -0.051 0.000 1.023 205 T HN 0.989 nan 8.240 nan 0.000 0.447 206 A N 2.581 125.432 122.820 0.052 0.000 2.330 206 A HA 0.815 5.135 4.320 0.000 0.000 0.327 206 A C -0.568 177.110 177.584 0.157 0.000 1.155 206 A CA -0.635 51.493 52.037 0.151 0.000 0.803 206 A CB 0.983 20.162 19.000 0.298 0.000 1.208 206 A HN 0.670 nan 8.150 nan 0.000 0.477 207 V N 2.245 122.241 119.914 0.136 0.000 2.370 207 V HA 0.481 4.601 4.120 0.000 0.000 0.283 207 V C -0.331 175.857 176.094 0.156 0.000 1.023 207 V CA -0.356 62.023 62.300 0.131 0.000 0.857 207 V CB 1.292 33.172 31.823 0.095 0.000 0.985 207 V HN 0.969 nan 8.190 nan 0.000 0.443 208 E N 3.102 123.390 120.200 0.148 0.000 2.191 208 E HA 0.328 4.678 4.350 0.000 0.000 0.263 208 E C 0.129 176.812 176.600 0.139 0.000 0.881 208 E CA -0.672 55.810 56.400 0.137 0.000 0.757 208 E CB 1.303 31.048 29.700 0.075 0.000 1.147 208 E HN 0.457 nan 8.360 nan 0.000 0.414 209 F N 4.740 124.715 119.950 0.042 0.000 2.216 209 F HA 0.058 4.585 4.527 0.000 0.000 0.300 209 F C 0.146 175.954 175.800 0.014 0.000 1.085 209 F CA 1.029 59.051 58.000 0.037 0.000 1.326 209 F CB 0.234 39.260 39.000 0.044 0.000 1.027 209 F HN 0.418 nan 8.300 nan 0.000 0.497 210 L N -1.084 120.206 121.223 0.111 0.000 2.472 210 L HA 0.340 4.680 4.340 0.000 0.000 0.256 210 L C 1.651 178.484 176.870 -0.061 0.000 1.111 210 L CA -0.089 54.757 54.840 0.010 0.000 0.800 210 L CB 0.052 42.122 42.059 0.018 0.000 1.286 210 L HN -0.049 nan 8.230 nan 0.000 0.479 211 G N -1.295 107.506 108.800 0.000 0.000 3.371 211 G HA2 0.148 4.108 3.960 0.000 0.000 0.248 211 G HA3 0.148 4.108 3.960 0.000 0.000 0.248 211 G C 0.085 175.016 174.900 0.052 0.000 1.161 211 G CA 0.081 45.188 45.100 0.013 0.000 0.796 211 G HN 0.731 nan 8.290 nan 0.000 0.539 212 H N -2.254 116.781 119.070 -0.058 0.000 3.014 212 H HA 0.521 5.077 4.556 0.000 0.000 0.337 212 H C -1.381 173.887 175.328 -0.099 0.000 1.320 212 H CA -0.792 55.197 56.048 -0.098 0.000 1.128 212 H CB 1.208 30.921 29.762 -0.082 0.000 1.862 212 H HN 0.184 nan 8.280 nan 0.000 0.536 213 V N -1.672 118.128 119.914 -0.189 0.000 2.713 213 V HA 0.780 4.900 4.120 0.000 0.000 0.307 213 V C 0.937 177.084 176.094 0.089 0.000 1.052 213 V CA 0.341 62.529 62.300 -0.188 0.000 0.967 213 V CB 0.817 32.371 31.823 -0.448 0.000 1.019 213 V HN 1.471 nan 8.190 nan 0.000 0.459 214 G N 0.883 109.769 108.800 0.143 0.000 2.296 214 G HA2 0.385 4.345 3.960 0.000 0.000 0.188 214 G HA3 0.385 4.345 3.960 0.000 0.000 0.188 214 G C 1.401 176.463 174.900 0.271 0.000 1.000 214 G CA 0.380 45.641 45.100 0.267 0.000 0.672 214 G HN 2.864 nan 8.290 nan 0.000 0.483 215 G N -1.423 107.495 108.800 0.196 0.000 2.568 215 G HA2 0.168 4.128 3.960 0.000 0.000 0.222 215 G HA3 0.168 4.128 3.960 0.000 0.000 0.222 215 G C 0.082 175.160 174.900 0.297 0.000 1.321 215 G CA 0.215 45.444 45.100 0.214 0.000 0.893 215 G HN 1.474 nan 8.290 nan 0.000 0.569 216 V N 1.400 121.463 119.914 0.248 0.000 2.775 216 V HA 0.509 4.629 4.120 0.000 0.000 0.299 216 V C 2.012 178.249 176.094 0.239 0.000 1.062 216 V CA 1.746 64.175 62.300 0.216 0.000 1.063 216 V CB 0.404 32.325 31.823 0.164 0.000 0.994 216 V HN 2.866 nan 8.190 nan 0.000 0.483 217 G N 3.634 112.513 108.800 0.132 0.000 2.304 217 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 217 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 217 G C 0.374 175.150 174.900 -0.208 0.000 1.014 217 G CA 0.413 45.578 45.100 0.109 0.000 0.619 217 G HN 0.759 nan 8.290 nan 0.000 0.525 218 I N 1.963 122.309 120.570 -0.374 0.000 2.815 218 I HA 0.294 4.464 4.170 0.000 0.000 0.291 218 I C 0.644 176.347 176.117 -0.689 0.000 1.209 218 I CA 0.051 60.740 61.300 -1.018 0.000 1.431 218 I CB 0.472 38.066 38.000 -0.676 0.000 1.351 218 I HN 0.301 nan 8.210 nan 0.000 0.585 219 D N 6.127 126.079 120.400 -0.746 0.000 2.424 219 D HA 0.005 4.645 4.640 0.000 0.000 0.244 219 D C 1.049 177.101 176.300 -0.413 0.000 1.134 219 D CA -0.240 53.416 54.000 -0.572 0.000 0.881 219 D CB 0.943 41.281 40.800 -0.769 0.000 1.191 219 D HN 0.406 nan 8.370 nan 0.000 0.445 220 M N 2.425 121.819 119.600 -0.343 0.000 2.108 220 M HA -0.136 4.344 4.480 0.000 0.000 0.261 220 M C 1.829 178.020 176.300 -0.181 0.000 1.066 220 M CA 1.514 56.654 55.300 -0.266 0.000 1.107 220 M CB -1.111 31.356 32.600 -0.222 0.000 1.356 220 M HN 0.723 nan 8.290 nan 0.000 0.406 221 E N 0.374 120.469 120.200 -0.175 0.000 2.106 221 E HA -0.173 4.177 4.350 0.000 0.000 0.192 221 E C 1.946 178.488 176.600 -0.097 0.000 0.984 221 E CA 0.958 57.289 56.400 -0.115 0.000 0.806 221 E CB 0.166 29.804 29.700 -0.103 0.000 0.750 221 E HN 0.317 nan 8.360 nan 0.000 0.458 222 I N 1.033 121.517 120.570 -0.143 0.000 2.252 222 I HA -0.214 3.956 4.170 0.000 0.000 0.245 222 I C 2.642 178.736 176.117 -0.038 0.000 1.102 222 I CA 1.122 62.367 61.300 -0.092 0.000 1.385 222 I CB -1.387 36.528 38.000 -0.142 0.000 1.064 222 I HN 0.214 nan 8.210 nan 0.000 0.414 223 S N 1.090 116.742 115.700 -0.080 0.000 2.353 223 S HA -0.227 4.243 4.470 0.000 0.000 0.222 223 S C 2.030 176.650 174.600 0.033 0.000 1.035 223 S CA 1.609 59.820 58.200 0.020 0.000 1.025 223 S CB -0.064 63.127 63.200 -0.015 0.000 0.902 223 S HN 0.395 nan 8.310 nan 0.000 0.440 224 K N 0.943 121.329 120.400 -0.023 0.000 2.032 224 K HA -0.050 4.270 4.320 0.000 0.000 0.209 224 K C 2.108 178.701 176.600 -0.011 0.000 1.048 224 K CA 1.568 57.834 56.287 -0.035 0.000 0.927 224 K CB -0.332 32.144 32.500 -0.040 0.000 0.712 224 K HN 0.337 nan 8.250 nan 0.000 0.441 225 N N 0.480 119.193 118.700 0.021 0.000 2.223 225 N HA -0.147 4.593 4.740 0.000 0.000 0.185 225 N C 1.614 177.192 175.510 0.112 0.000 1.016 225 N CA 0.927 54.007 53.050 0.049 0.000 0.863 225 N CB -0.224 38.292 38.487 0.048 0.000 0.983 225 N HN 0.100 nan 8.380 nan 0.000 0.429 226 F N 2.308 122.226 119.950 -0.054 0.000 2.113 226 F HA -0.094 4.433 4.527 0.000 0.000 0.297 226 F C 2.570 178.320 175.800 -0.083 0.000 1.103 226 F CA 1.347 59.317 58.000 -0.049 0.000 1.248 226 F CB -0.762 38.208 39.000 -0.051 0.000 0.999 226 F HN 0.041 nan 8.300 nan 0.000 0.475 227 Q N 0.323 119.990 119.800 -0.222 0.000 2.045 227 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 227 Q C 2.421 178.297 176.000 -0.207 0.000 0.991 227 Q CA 2.239 57.764 55.803 -0.463 0.000 0.851 227 Q CB -0.202 28.255 28.738 -0.468 0.000 0.911 227 Q HN 0.395 nan 8.270 nan 0.000 0.418 228 R N -0.008 120.440 120.500 -0.087 0.000 2.096 228 R HA -0.148 4.192 4.340 0.000 0.000 0.240 228 R C 2.374 178.685 176.300 0.017 0.000 1.139 228 R CA 1.922 58.015 56.100 -0.011 0.000 0.952 228 R CB -0.386 29.918 30.300 0.008 0.000 0.854 228 R HN 0.378 nan 8.270 nan 0.000 0.436 229 I N 0.593 121.176 120.570 0.022 0.000 2.226 229 I HA -0.300 3.870 4.170 0.000 0.000 0.245 229 I C 2.111 178.257 176.117 0.048 0.000 1.100 229 I CA 1.288 62.621 61.300 0.057 0.000 1.374 229 I CB -0.276 37.788 38.000 0.107 0.000 1.057 229 I HN 0.175 nan 8.210 nan 0.000 0.413 230 L N -0.045 121.156 121.223 -0.037 0.000 2.056 230 L HA -0.225 4.115 4.340 0.000 0.000 0.207 230 L C 2.660 179.626 176.870 0.159 0.000 1.078 230 L CA 1.377 56.233 54.840 0.026 0.000 0.749 230 L CB -0.652 41.308 42.059 -0.164 0.000 0.901 230 L HN 0.293 nan 8.230 nan 0.000 0.433 231 Q N 0.129 120.029 119.800 0.166 0.000 2.096 231 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 231 Q C 2.177 178.246 176.000 0.115 0.000 0.982 231 Q CA 1.476 57.381 55.803 0.171 0.000 0.850 231 Q CB -0.115 28.718 28.738 0.158 0.000 0.901 231 Q HN 0.429 nan 8.270 nan 0.000 0.422 232 K N 0.515 120.972 120.400 0.095 0.000 2.209 232 K HA -0.158 4.162 4.320 0.000 0.000 0.204 232 K C 1.831 178.485 176.600 0.090 0.000 1.048 232 K CA 0.988 57.326 56.287 0.084 0.000 0.940 232 K CB 0.049 32.597 32.500 0.081 0.000 0.729 232 K HN 0.328 nan 8.250 nan 0.000 0.451 233 Q N -0.948 118.915 119.800 0.105 0.000 2.451 233 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 233 Q C 0.949 176.980 176.000 0.051 0.000 0.947 233 Q CA 0.670 56.526 55.803 0.089 0.000 0.937 233 Q CB 0.683 29.491 28.738 0.116 0.000 1.025 233 Q HN 0.525 nan 8.270 nan 0.000 0.511 234 G N 0.558 109.401 108.800 0.071 0.000 2.184 234 G HA2 -0.246 3.714 3.960 0.000 0.000 0.206 234 G HA3 -0.246 3.714 3.960 0.000 0.000 0.206 234 G C -0.314 174.608 174.900 0.036 0.000 0.995 234 G CA -0.559 44.561 45.100 0.032 0.000 0.651 234 G HN 0.294 nan 8.290 nan 0.000 0.511 235 F N 3.273 123.161 119.950 -0.104 0.000 2.472 235 F HA 0.591 5.118 4.527 0.000 0.000 0.364 235 F C 0.739 176.310 175.800 -0.382 0.000 1.090 235 F CA -0.710 57.143 58.000 -0.245 0.000 1.188 235 F CB 0.501 39.376 39.000 -0.209 0.000 1.105 235 F HN 0.023 nan 8.300 nan 0.000 0.536 236 K N 5.798 126.186 120.400 -0.020 0.000 2.123 236 K HA 0.529 4.849 4.320 0.000 0.000 0.259 236 K C -1.390 174.949 176.600 -0.435 0.000 0.960 236 K CA -0.500 55.701 56.287 -0.144 0.000 0.872 236 K CB 1.435 33.902 32.500 -0.055 0.000 1.079 236 K HN 0.368 nan 8.250 nan 0.000 0.440 237 F N 0.958 120.954 119.950 0.077 0.000 2.551 237 F HA 0.360 4.887 4.527 0.000 0.000 0.316 237 F C -0.049 175.763 175.800 0.019 0.000 1.089 237 F CA -0.952 57.065 58.000 0.027 0.000 0.915 237 F CB 1.873 40.836 39.000 -0.062 0.000 1.186 237 F HN 0.168 nan 8.300 nan 0.000 0.456 238 K N 3.359 123.882 120.400 0.206 0.000 2.562 238 K HA 0.480 4.800 4.320 0.000 0.000 0.206 238 K C -1.072 175.591 176.600 0.105 0.000 1.033 238 K CA -0.013 56.345 56.287 0.118 0.000 1.029 238 K CB 0.322 32.872 32.500 0.084 0.000 1.393 238 K HN 0.518 nan 8.250 nan 0.000 0.539 239 L N 1.785 123.055 121.223 0.078 0.000 2.466 239 L HA 0.247 4.587 4.340 0.000 0.000 0.257 239 L C 0.465 177.324 176.870 -0.018 0.000 1.189 239 L CA -0.591 54.263 54.840 0.023 0.000 0.813 239 L CB 0.414 42.466 42.059 -0.012 0.000 1.118 239 L HN 0.729 nan 8.230 nan 0.000 0.471 240 N N 0.257 118.915 118.700 -0.069 0.000 2.727 240 N HA -0.150 4.590 4.740 0.000 0.000 0.249 240 N C -0.606 174.820 175.510 -0.141 0.000 1.048 240 N CA 0.922 53.874 53.050 -0.163 0.000 0.714 240 N CB -1.092 37.317 38.487 -0.131 0.000 0.959 240 N HN 0.699 nan 8.380 nan 0.000 0.544 241 T N 0.242 114.761 114.554 -0.058 0.000 2.893 241 T HA 0.499 4.849 4.350 0.000 0.000 0.293 241 T C 0.205 174.977 174.700 0.120 0.000 1.027 241 T CA -0.927 61.182 62.100 0.015 0.000 0.988 241 T CB 2.649 71.544 68.868 0.046 0.000 1.043 241 T HN 0.267 nan 8.240 nan 0.000 0.461 242 K N 0.551 121.055 120.400 0.172 0.000 2.259 242 K HA 0.782 5.102 4.320 0.000 0.000 0.249 242 K C -1.168 175.564 176.600 0.221 0.000 0.942 242 K CA -0.921 55.544 56.287 0.296 0.000 0.816 242 K CB 1.573 34.330 32.500 0.427 0.000 1.155 242 K HN 0.261 nan 8.250 nan 0.000 0.428 243 V N 3.105 123.176 119.914 0.262 0.000 2.406 243 V HA 0.054 4.174 4.120 0.000 0.000 0.272 243 V C 1.253 177.525 176.094 0.297 0.000 1.043 243 V CA -0.153 62.258 62.300 0.184 0.000 0.915 243 V CB 0.938 32.780 31.823 0.031 0.000 0.988 243 V HN 1.118 nan 8.190 nan 0.000 0.466 244 T N 1.150 115.814 114.554 0.184 0.000 3.054 244 T HA 0.420 4.770 4.350 0.000 0.000 0.259 244 T C 0.768 175.586 174.700 0.197 0.000 1.092 244 T CA 0.564 62.779 62.100 0.193 0.000 1.121 244 T CB 0.370 69.307 68.868 0.116 0.000 0.912 244 T HN 1.129 nan 8.240 nan 0.000 0.489 245 G N -0.205 108.653 108.800 0.097 0.000 2.315 245 G HA2 0.594 4.554 3.960 0.000 0.000 0.294 245 G HA3 0.594 4.554 3.960 0.000 0.000 0.294 245 G C -2.025 172.839 174.900 -0.059 0.000 1.300 245 G CA -0.436 44.688 45.100 0.038 0.000 0.843 245 G HN 0.778 nan 8.290 nan 0.000 0.527 246 A N -0.858 121.923 122.820 -0.064 0.000 2.594 246 A HA 1.038 5.358 4.320 0.000 0.000 0.295 246 A C -0.339 177.219 177.584 -0.045 0.000 1.071 246 A CA 0.249 52.240 52.037 -0.076 0.000 0.685 246 A CB 1.820 20.741 19.000 -0.132 0.000 1.285 246 A HN 2.300 nan 8.150 nan 0.000 0.405 247 T N -0.463 114.067 114.554 -0.040 0.000 2.956 247 T HA 0.600 4.950 4.350 0.000 0.000 0.312 247 T C -1.136 173.545 174.700 -0.032 0.000 1.151 247 T CA -0.977 61.106 62.100 -0.028 0.000 1.024 247 T CB 1.510 70.368 68.868 -0.016 0.000 1.140 247 T HN 0.445 nan 8.240 nan 0.000 0.473 248 K N 2.906 123.289 120.400 -0.029 0.000 2.338 248 K HA 0.287 4.607 4.320 0.000 0.000 0.290 248 K C 0.396 176.980 176.600 -0.026 0.000 1.069 248 K CA -0.261 56.007 56.287 -0.031 0.000 0.941 248 K CB 0.976 33.459 32.500 -0.029 0.000 1.023 248 K HN 0.598 nan 8.250 nan 0.000 0.477 249 K N 0.499 120.882 120.400 -0.029 0.000 2.230 249 K HA -0.003 4.317 4.320 0.000 0.000 0.253 249 K C 1.369 177.956 176.600 -0.023 0.000 1.008 249 K CA -0.004 56.268 56.287 -0.024 0.000 0.910 249 K CB 0.571 33.055 32.500 -0.026 0.000 0.994 249 K HN 0.414 nan 8.250 nan 0.000 0.495 250 S N 1.052 116.740 115.700 -0.019 0.000 2.423 250 S HA -0.124 4.346 4.470 0.000 0.000 0.231 250 S C 1.193 175.781 174.600 -0.020 0.000 1.014 250 S CA 1.822 60.011 58.200 -0.018 0.000 0.965 250 S CB -0.190 63.001 63.200 -0.014 0.000 0.785 250 S HN 0.708 nan 8.310 nan 0.000 0.495 251 D N -0.732 119.655 120.400 -0.022 0.000 2.347 251 D HA 0.183 4.823 4.640 0.000 0.000 0.213 251 D C 1.383 177.666 176.300 -0.029 0.000 0.985 251 D CA 1.068 55.053 54.000 -0.024 0.000 0.879 251 D CB -0.523 40.263 40.800 -0.023 0.000 0.919 251 D HN 0.523 nan 8.370 nan 0.000 0.526 252 G N -0.094 108.687 108.800 -0.031 0.000 2.218 252 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 252 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 252 G C 0.267 175.140 174.900 -0.045 0.000 0.994 252 G CA -0.065 45.013 45.100 -0.038 0.000 0.637 252 G HN 0.417 nan 8.290 nan 0.000 0.505 253 K N -0.084 120.290 120.400 -0.043 0.000 2.138 253 K HA 0.604 4.924 4.320 0.000 0.000 0.251 253 K C -0.356 176.215 176.600 -0.048 0.000 1.015 253 K CA -0.282 55.976 56.287 -0.049 0.000 0.917 253 K CB 0.924 33.398 32.500 -0.044 0.000 1.021 253 K HN 0.119 nan 8.250 nan 0.000 0.485 254 I N 1.464 122.001 120.570 -0.055 0.000 2.404 254 I HA 0.100 4.270 4.170 0.000 0.000 0.293 254 I C -0.530 175.556 176.117 -0.051 0.000 0.992 254 I CA -0.355 60.911 61.300 -0.056 0.000 1.149 254 I CB 1.529 39.487 38.000 -0.070 0.000 1.315 254 I HN 0.341 nan 8.210 nan 0.000 0.446 255 D N 5.437 125.810 120.400 -0.044 0.000 2.274 255 D HA 0.400 5.040 4.640 0.000 0.000 0.239 255 D C -0.695 175.578 176.300 -0.044 0.000 1.104 255 D CA -0.060 53.918 54.000 -0.037 0.000 0.840 255 D CB 1.794 42.579 40.800 -0.026 0.000 1.100 255 D HN 0.067 nan 8.370 nan 0.000 0.477 256 V N 2.349 122.236 119.914 -0.045 0.000 2.370 256 V HA 0.291 4.411 4.120 0.000 0.000 0.283 256 V C 0.278 176.355 176.094 -0.028 0.000 1.023 256 V CA -0.710 61.558 62.300 -0.054 0.000 0.857 256 V CB 1.625 33.408 31.823 -0.067 0.000 0.985 256 V HN 0.424 nan 8.190 nan 0.000 0.443 257 S N 6.519 122.209 115.700 -0.017 0.000 2.489 257 S HA 0.742 5.212 4.470 0.000 0.000 0.277 257 S C -0.144 174.472 174.600 0.028 0.000 1.230 257 S CA -0.370 57.835 58.200 0.009 0.000 1.053 257 S CB 0.567 63.780 63.200 0.021 0.000 0.955 257 S HN 0.702 nan 8.310 nan 0.000 0.488 258 I N 0.122 120.712 120.570 0.034 0.000 3.174 258 I HA 0.896 5.066 4.170 0.000 0.000 0.313 258 I C -0.897 175.250 176.117 0.051 0.000 1.155 258 I CA -1.080 60.252 61.300 0.053 0.000 0.977 258 I CB 2.460 40.487 38.000 0.045 0.000 1.248 258 I HN 0.715 nan 8.210 nan 0.000 0.453 259 E N 2.478 122.714 120.200 0.061 0.000 2.422 259 E HA 0.589 4.939 4.350 0.000 0.000 0.280 259 E C -1.422 175.202 176.600 0.040 0.000 1.091 259 E CA -1.164 55.263 56.400 0.046 0.000 0.849 259 E CB 1.361 31.090 29.700 0.049 0.000 1.353 259 E HN 1.014 nan 8.360 nan 0.000 0.449 260 A N 0.702 123.532 122.820 0.017 0.000 2.555 260 A HA 0.371 4.691 4.320 0.000 0.000 0.233 260 A C 1.294 178.863 177.584 -0.024 0.000 1.060 260 A CA 0.726 52.754 52.037 -0.014 0.000 0.759 260 A CB 0.105 19.093 19.000 -0.021 0.000 0.995 260 A HN 0.952 nan 8.150 nan 0.000 0.506 261 A N 1.552 124.299 122.820 -0.123 0.000 1.972 261 A HA -0.055 4.265 4.320 0.000 0.000 0.219 261 A C 2.306 179.825 177.584 -0.107 0.000 1.169 261 A CA 2.254 54.144 52.037 -0.245 0.000 0.635 261 A CB -0.825 17.645 19.000 -0.885 0.000 0.810 261 A HN 1.711 nan 8.150 nan 0.000 0.446 262 S N -1.933 113.711 115.700 -0.094 0.000 2.496 262 S HA 0.441 4.911 4.470 0.000 0.000 0.224 262 S C 0.950 175.559 174.600 0.014 0.000 0.996 262 S CA 0.713 58.897 58.200 -0.027 0.000 0.927 262 S CB -0.357 62.819 63.200 -0.040 0.000 0.774 262 S HN 1.982 nan 8.310 nan 0.000 0.524 263 G N -0.902 107.907 108.800 0.016 0.000 2.528 263 G HA2 0.497 4.458 3.960 0.000 0.000 0.681 263 G HA3 0.497 4.458 3.960 0.000 0.000 0.681 263 G C 0.034 174.945 174.900 0.018 0.000 1.340 263 G CA -0.478 44.639 45.100 0.029 0.000 0.855 263 G HN 1.725 nan 8.290 nan 0.000 0.649 264 G N 0.645 109.459 108.800 0.024 0.000 2.660 264 G HA2 0.331 4.291 3.960 0.000 0.000 0.215 264 G HA3 0.331 4.291 3.960 0.000 0.000 0.215 264 G C 0.608 175.518 174.900 0.017 0.000 1.345 264 G CA 0.913 46.024 45.100 0.018 0.000 0.877 264 G HN 2.345 nan 8.290 nan 0.000 0.549 265 K N -1.627 118.781 120.400 0.013 0.000 2.975 265 K HA -0.052 4.268 4.320 0.000 0.000 0.257 265 K C 0.893 177.503 176.600 0.016 0.000 1.005 265 K CA 1.537 57.831 56.287 0.012 0.000 0.738 265 K CB -1.535 30.970 32.500 0.008 0.000 1.236 265 K HN 2.314 nan 8.250 nan 0.000 0.483 266 A N 1.668 124.500 122.820 0.020 0.000 2.546 266 A HA 0.236 4.556 4.320 0.000 0.000 0.243 266 A C 0.377 177.972 177.584 0.018 0.000 1.063 266 A CA 1.006 53.057 52.037 0.023 0.000 0.757 266 A CB 0.083 19.098 19.000 0.025 0.000 0.991 266 A HN 0.566 nan 8.150 nan 0.000 0.503 267 E N 0.365 120.576 120.200 0.018 0.000 2.454 267 E HA 0.688 5.038 4.350 0.000 0.000 0.279 267 E C -1.762 174.844 176.600 0.010 0.000 1.029 267 E CA -1.008 55.399 56.400 0.012 0.000 0.831 267 E CB 1.520 31.227 29.700 0.011 0.000 1.405 267 E HN 0.347 nan 8.360 nan 0.000 0.463 268 V N 1.484 121.400 119.914 0.004 0.000 2.656 268 V HA 0.530 4.650 4.120 0.000 0.000 0.307 268 V C -0.174 175.916 176.094 -0.007 0.000 1.051 268 V CA -0.658 61.641 62.300 -0.002 0.000 0.893 268 V CB 1.408 33.228 31.823 -0.004 0.000 0.999 268 V HN 0.673 nan 8.190 nan 0.000 0.426 269 I N 0.758 121.320 120.570 -0.013 0.000 2.740 269 I HA 0.855 5.025 4.170 0.000 0.000 0.303 269 I C -0.383 175.717 176.117 -0.028 0.000 1.044 269 I CA -0.390 60.898 61.300 -0.018 0.000 1.064 269 I CB 2.585 40.575 38.000 -0.017 0.000 1.249 269 I HN 0.452 nan 8.210 nan 0.000 0.433 270 T N 3.050 117.585 114.554 -0.032 0.000 2.908 270 T HA 0.695 5.045 4.350 0.000 0.000 0.290 270 T C -0.536 174.135 174.700 -0.049 0.000 1.034 270 T CA -0.450 61.626 62.100 -0.039 0.000 1.010 270 T CB 1.633 70.480 68.868 -0.034 0.000 1.068 270 T HN 0.990 nan 8.240 nan 0.000 0.481 271 C N 0.237 119.502 119.300 -0.059 0.000 3.318 271 C HA 0.635 5.095 4.460 0.000 0.000 0.322 271 C C 0.545 175.488 174.990 -0.079 0.000 1.398 271 C CA -0.794 58.181 59.018 -0.072 0.000 1.339 271 C CB 0.642 28.334 27.740 -0.081 0.000 1.668 271 C HN 0.832 nan 8.230 nan 0.000 0.462 272 D N 0.217 120.560 120.400 -0.094 0.000 2.240 272 D HA 0.213 4.853 4.640 0.000 0.000 0.206 272 D C 0.708 176.934 176.300 -0.123 0.000 0.963 272 D CA 1.367 55.306 54.000 -0.103 0.000 0.863 272 D CB 0.448 41.181 40.800 -0.111 0.000 0.973 272 D HN 0.830 nan 8.370 nan 0.000 0.501 273 V N -0.751 119.076 119.914 -0.144 0.000 2.760 273 V HA 0.582 4.702 4.120 0.000 0.000 0.309 273 V C -1.432 174.580 176.094 -0.137 0.000 1.077 273 V CA -1.274 60.931 62.300 -0.158 0.000 0.910 273 V CB 2.268 33.952 31.823 -0.231 0.000 1.008 273 V HN -0.096 nan 8.190 nan 0.000 0.424 274 L N 5.243 126.395 121.223 -0.119 0.000 2.298 274 L HA 0.746 5.086 4.340 0.000 0.000 0.284 274 L C -0.801 176.014 176.870 -0.091 0.000 1.013 274 L CA -0.618 54.159 54.840 -0.105 0.000 0.824 274 L CB 1.289 43.282 42.059 -0.110 0.000 1.221 274 L HN 0.900 nan 8.230 nan 0.000 0.418 275 L N 6.850 128.032 121.223 -0.069 0.000 2.265 275 L HA 0.535 4.875 4.340 0.000 0.000 0.289 275 L C -0.980 175.887 176.870 -0.005 0.000 1.033 275 L CA -0.106 54.716 54.840 -0.029 0.000 0.814 275 L CB 1.376 43.435 42.059 0.001 0.000 1.203 275 L HN 0.384 nan 8.230 nan 0.000 0.423 276 V N 5.411 125.327 119.914 0.003 0.000 2.348 276 V HA 0.292 4.412 4.120 0.000 0.000 0.270 276 V C -0.038 176.105 176.094 0.081 0.000 1.037 276 V CA -0.334 61.987 62.300 0.034 0.000 0.872 276 V CB 0.576 32.419 31.823 0.033 0.000 1.002 276 V HN 0.996 nan 8.190 nan 0.000 0.464 277 C N 4.124 123.488 119.300 0.107 0.000 3.418 277 C HA 0.550 5.010 4.460 0.000 0.000 0.238 277 C C 0.580 175.648 174.990 0.129 0.000 1.205 277 C CA -0.844 58.244 59.018 0.115 0.000 1.376 277 C CB -1.179 26.631 27.740 0.117 0.000 1.826 277 C HN 0.840 nan 8.230 nan 0.000 0.513 278 I N 0.127 120.778 120.570 0.136 0.000 3.874 278 I HA 0.707 4.877 4.170 0.000 0.000 0.331 278 I C 0.800 176.967 176.117 0.084 0.000 1.489 278 I CA 0.464 61.838 61.300 0.123 0.000 1.187 278 I CB -0.271 37.819 38.000 0.149 0.000 1.150 278 I HN 0.967 nan 8.210 nan 0.000 0.412 279 G N 1.001 109.852 108.800 0.085 0.000 2.423 279 G HA2 0.050 4.010 3.960 0.000 0.000 0.684 279 G HA3 0.050 4.010 3.960 0.000 0.000 0.684 279 G C -1.102 173.836 174.900 0.064 0.000 1.309 279 G CA -1.119 44.023 45.100 0.069 0.000 0.950 279 G HN 0.348 nan 8.290 nan 0.000 0.587 280 R N -0.552 119.982 120.500 0.057 0.000 2.912 280 R HA 0.849 5.189 4.340 0.000 0.000 0.262 280 R C 0.216 176.547 176.300 0.052 0.000 1.057 280 R CA -0.964 55.169 56.100 0.055 0.000 0.981 280 R CB 2.222 32.552 30.300 0.051 0.000 1.201 280 R HN 0.934 nan 8.270 nan 0.000 0.484 281 R N -0.144 120.394 120.500 0.064 0.000 2.774 281 R HA 0.519 4.859 4.340 0.000 0.000 0.272 281 R C -3.075 173.282 176.300 0.095 0.000 1.000 281 R CA -2.289 53.851 56.100 0.066 0.000 0.906 281 R CB 1.445 31.781 30.300 0.059 0.000 1.227 281 R HN 0.246 nan 8.270 nan 0.000 0.468 282 P HA -0.030 nan 4.420 nan 0.000 0.265 282 P C -1.353 176.042 177.300 0.158 0.000 1.193 282 P CA 0.191 63.351 63.100 0.100 0.000 0.765 282 P CB 0.130 31.862 31.700 0.054 0.000 0.823 283 F N 3.698 123.660 119.950 0.020 0.000 2.375 283 F HA 0.392 4.919 4.527 0.000 0.000 0.361 283 F C 0.426 176.244 175.800 0.029 0.000 1.117 283 F CA -0.163 57.854 58.000 0.027 0.000 1.037 283 F CB 1.034 40.049 39.000 0.025 0.000 1.192 283 F HN 0.255 nan 8.300 nan 0.000 0.452 284 T N 1.080 115.365 114.554 -0.450 0.000 3.275 284 T HA 0.209 4.559 4.350 0.000 0.000 0.298 284 T C 0.163 174.600 174.700 -0.439 0.000 0.988 284 T CA -0.595 61.310 62.100 -0.326 0.000 0.936 284 T CB -0.326 68.459 68.868 -0.139 0.000 1.159 284 T HN 0.426 nan 8.240 nan 0.000 0.519 285 K N 2.895 122.757 120.400 -0.897 0.000 2.491 285 K HA 0.075 4.395 4.320 0.000 0.000 0.279 285 K C 0.301 176.843 176.600 -0.097 0.000 1.026 285 K CA 0.328 56.319 56.287 -0.493 0.000 1.070 285 K CB -0.149 32.010 32.500 -0.568 0.000 0.887 285 K HN 0.183 nan 8.250 nan 0.000 0.481 286 N N 2.509 121.181 118.700 -0.047 0.000 2.721 286 N HA -0.236 4.504 4.740 0.000 0.000 0.249 286 N C 0.093 175.670 175.510 0.111 0.000 1.072 286 N CA 0.689 53.751 53.050 0.019 0.000 0.710 286 N CB -0.831 37.629 38.487 -0.045 0.000 0.993 286 N HN 0.443 nan 8.380 nan 0.000 0.547 287 L N -0.539 120.719 121.223 0.059 0.000 2.446 287 L HA 0.231 4.571 4.340 0.000 0.000 0.219 287 L C 1.698 178.593 176.870 0.043 0.000 1.116 287 L CA 2.082 56.962 54.840 0.066 0.000 0.844 287 L CB -0.345 41.721 42.059 0.011 0.000 0.970 287 L HN 0.523 nan 8.230 nan 0.000 0.457 288 G N -1.624 107.187 108.800 0.019 0.000 2.159 288 G HA2 -0.256 3.704 3.960 0.000 0.000 0.227 288 G HA3 -0.256 3.704 3.960 0.000 0.000 0.227 288 G C 1.042 175.941 174.900 -0.001 0.000 0.986 288 G CA 0.373 45.479 45.100 0.010 0.000 0.651 288 G HN 0.320 nan 8.290 nan 0.000 0.523 289 L N -0.061 121.157 121.223 -0.008 0.000 2.079 289 L HA -0.081 4.259 4.340 0.000 0.000 0.210 289 L C 2.720 179.581 176.870 -0.015 0.000 1.081 289 L CA 2.001 56.834 54.840 -0.013 0.000 0.752 289 L CB -0.433 41.614 42.059 -0.020 0.000 0.896 289 L HN 0.379 nan 8.230 nan 0.000 0.433 290 E N 0.303 120.493 120.200 -0.017 0.000 2.051 290 E HA -0.240 4.110 4.350 0.000 0.000 0.192 290 E C 2.040 178.632 176.600 -0.013 0.000 0.991 290 E CA 1.598 57.988 56.400 -0.016 0.000 0.799 290 E CB 0.068 29.758 29.700 -0.018 0.000 0.748 290 E HN 0.521 nan 8.360 nan 0.000 0.449 291 E N 0.502 120.696 120.200 -0.010 0.000 2.204 291 E HA -0.108 4.242 4.350 0.000 0.000 0.194 291 E C 1.993 178.588 176.600 -0.008 0.000 0.989 291 E CA 0.544 56.939 56.400 -0.008 0.000 0.824 291 E CB -0.067 29.630 29.700 -0.005 0.000 0.756 291 E HN 0.226 nan 8.360 nan 0.000 0.477 292 L N -0.902 120.316 121.223 -0.009 0.000 2.313 292 L HA 0.092 4.432 4.340 0.000 0.000 0.214 292 L C 1.378 178.239 176.870 -0.014 0.000 1.119 292 L CA 0.660 55.494 54.840 -0.011 0.000 0.809 292 L CB -0.186 41.867 42.059 -0.010 0.000 0.933 292 L HN 0.425 nan 8.230 nan 0.000 0.449 293 G N 0.541 109.332 108.800 -0.015 0.000 2.141 293 G HA2 -0.260 3.700 3.960 0.000 0.000 0.231 293 G HA3 -0.260 3.700 3.960 0.000 0.000 0.231 293 G C 0.161 175.049 174.900 -0.019 0.000 0.984 293 G CA -0.367 44.723 45.100 -0.017 0.000 0.660 293 G HN 0.252 nan 8.290 nan 0.000 0.525 294 I N 2.017 122.575 120.570 -0.019 0.000 2.281 294 I HA 0.301 4.471 4.170 0.000 0.000 0.293 294 I C 0.286 176.391 176.117 -0.020 0.000 1.085 294 I CA -0.403 60.885 61.300 -0.021 0.000 1.257 294 I CB 0.591 38.579 38.000 -0.020 0.000 1.430 294 I HN 0.197 nan 8.210 nan 0.000 0.489 295 E N 6.578 126.766 120.200 -0.020 0.000 2.266 295 E HA 0.507 4.857 4.350 0.000 0.000 0.277 295 E C -0.718 175.871 176.600 -0.018 0.000 1.018 295 E CA -0.707 55.681 56.400 -0.019 0.000 0.840 295 E CB 1.555 31.245 29.700 -0.018 0.000 1.082 295 E HN 0.444 nan 8.360 nan 0.000 0.395 296 L N 2.303 123.515 121.223 -0.018 0.000 2.439 296 L HA 0.200 4.540 4.340 0.000 0.000 0.261 296 L C 0.577 177.439 176.870 -0.015 0.000 1.153 296 L CA -0.748 54.082 54.840 -0.016 0.000 0.808 296 L CB 0.259 42.307 42.059 -0.018 0.000 1.126 296 L HN 0.667 nan 8.230 nan 0.000 0.460 297 D N 0.562 120.955 120.400 -0.012 0.000 2.447 297 D HA 0.160 4.800 4.640 0.000 0.000 0.265 297 D C -1.997 174.296 176.300 -0.012 0.000 1.250 297 D CA -1.812 52.180 54.000 -0.012 0.000 1.046 297 D CB -0.219 40.574 40.800 -0.012 0.000 1.095 297 D HN 0.158 nan 8.370 nan 0.000 0.555 298 P HA -0.080 nan 4.420 nan 0.000 0.219 298 P C 0.909 178.202 177.300 -0.012 0.000 1.146 298 P CA 1.180 64.273 63.100 -0.012 0.000 0.808 298 P CB 0.152 31.845 31.700 -0.012 0.000 0.779 299 R N -1.833 118.662 120.500 -0.009 0.000 2.310 299 R HA 0.266 4.606 4.340 0.000 0.000 0.202 299 R C 1.329 177.627 176.300 -0.002 0.000 0.933 299 R CA 0.865 56.961 56.100 -0.006 0.000 1.054 299 R CB -0.524 29.773 30.300 -0.005 0.000 0.985 299 R HN 0.204 nan 8.270 nan 0.000 0.489 300 G N 1.777 110.574 108.800 -0.005 0.000 2.176 300 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 300 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 300 G C 0.134 175.033 174.900 -0.001 0.000 0.979 300 G CA -0.008 45.090 45.100 -0.005 0.000 0.641 300 G HN 0.268 nan 8.290 nan 0.000 0.530 301 R N -0.258 120.243 120.500 0.001 0.000 2.615 301 R HA 0.658 4.998 4.340 0.000 0.000 0.270 301 R C 0.814 177.116 176.300 0.004 0.000 1.081 301 R CA -0.309 55.795 56.100 0.007 0.000 1.154 301 R CB 0.602 30.904 30.300 0.003 0.000 1.063 301 R HN 0.292 nan 8.270 nan 0.000 0.519 302 I N 3.872 124.451 120.570 0.015 0.000 2.312 302 I HA 0.224 4.394 4.170 0.000 0.000 0.291 302 I C -1.965 174.159 176.117 0.011 0.000 1.031 302 I CA -2.145 59.163 61.300 0.013 0.000 1.293 302 I CB 1.401 39.417 38.000 0.027 0.000 1.403 302 I HN 0.265 nan 8.210 nan 0.000 0.484 303 P HA 0.125 nan 4.420 nan 0.000 0.271 303 P C -0.901 176.385 177.300 -0.023 0.000 1.220 303 P CA -0.111 62.979 63.100 -0.017 0.000 0.768 303 P CB 0.791 32.477 31.700 -0.024 0.000 0.848 304 V N 0.263 120.153 119.914 -0.040 0.000 2.962 304 V HA 0.676 4.796 4.120 0.000 0.000 0.313 304 V C -0.201 175.816 176.094 -0.130 0.000 1.099 304 V CA -1.132 61.129 62.300 -0.065 0.000 0.971 304 V CB 2.042 33.857 31.823 -0.013 0.000 1.028 304 V HN 0.509 nan 8.190 nan 0.000 0.430 305 N N 0.675 119.291 118.700 -0.139 0.000 2.443 305 N HA 0.262 5.002 4.740 0.000 0.000 0.294 305 N C 1.179 176.541 175.510 -0.246 0.000 1.289 305 N CA 0.242 53.203 53.050 -0.148 0.000 0.966 305 N CB -0.307 38.121 38.487 -0.099 0.000 1.122 305 N HN 0.930 nan 8.380 nan 0.000 0.569 306 T N -4.009 110.433 114.554 -0.187 0.000 3.051 306 T HA 0.037 4.387 4.350 0.000 0.000 0.269 306 T C 1.129 175.721 174.700 -0.180 0.000 1.127 306 T CA 0.796 62.761 62.100 -0.226 0.000 1.107 306 T CB -0.143 68.649 68.868 -0.126 0.000 0.898 306 T HN 0.329 nan 8.240 nan 0.000 0.517 307 R N -0.504 119.964 120.500 -0.054 0.000 2.393 307 R HA 0.501 4.841 4.340 0.000 0.000 0.244 307 R C -0.171 176.378 176.300 0.416 0.000 0.920 307 R CA -0.794 55.410 56.100 0.173 0.000 1.076 307 R CB -0.984 29.420 30.300 0.174 0.000 1.119 307 R HN 0.413 nan 8.270 nan 0.000 0.524 308 F N -1.034 118.987 119.950 0.119 0.000 2.953 308 F HA -0.313 4.214 4.527 0.000 0.000 0.292 308 F C -0.137 175.732 175.800 0.114 0.000 0.747 308 F CA 0.572 58.660 58.000 0.148 0.000 1.222 308 F CB -1.776 37.335 39.000 0.184 0.000 1.457 308 F HN 0.143 nan 8.300 nan 0.000 0.383 309 Q N 0.498 120.303 119.800 0.008 0.000 2.288 309 Q HA 0.442 4.782 4.340 0.000 0.000 0.254 309 Q C 0.990 176.879 176.000 -0.186 0.000 0.932 309 Q CA 0.251 55.842 55.803 -0.353 0.000 0.902 309 Q CB 1.317 29.812 28.738 -0.405 0.000 1.203 309 Q HN 0.374 nan 8.270 nan 0.000 0.415 310 T N -1.746 112.692 114.554 -0.193 0.000 2.753 310 T HA 0.083 4.433 4.350 0.000 0.000 0.309 310 T C 1.097 175.727 174.700 -0.117 0.000 1.043 310 T CA -0.604 61.434 62.100 -0.104 0.000 0.964 310 T CB 0.605 69.430 68.868 -0.071 0.000 1.206 310 T HN 0.720 nan 8.240 nan 0.000 0.528 311 K N -0.509 119.844 120.400 -0.079 0.000 2.218 311 K HA -0.032 4.288 4.320 0.000 0.000 0.205 311 K C 0.405 176.958 176.600 -0.078 0.000 1.046 311 K CA 1.039 57.285 56.287 -0.068 0.000 0.933 311 K CB -0.393 32.078 32.500 -0.048 0.000 0.728 311 K HN 0.650 nan 8.250 nan 0.000 0.454 312 I N 3.196 123.713 120.570 -0.089 0.000 2.307 312 I HA 0.104 4.274 4.170 0.000 0.000 0.287 312 I C -1.566 174.460 176.117 -0.152 0.000 1.054 312 I CA -2.125 59.122 61.300 -0.090 0.000 1.218 312 I CB 1.458 39.420 38.000 -0.063 0.000 1.398 312 I HN 0.028 nan 8.210 nan 0.000 0.475 313 P HA -0.240 nan 4.420 nan 0.000 0.218 313 P C 0.651 177.767 177.300 -0.308 0.000 1.147 313 P CA 1.646 64.615 63.100 -0.218 0.000 0.827 313 P CB -0.027 31.605 31.700 -0.114 0.000 0.778 314 N N -0.623 117.976 118.700 -0.168 0.000 2.270 314 N HA 0.052 4.792 4.740 0.000 0.000 0.198 314 N C 0.241 175.747 175.510 -0.008 0.000 1.117 314 N CA -0.134 52.895 53.050 -0.035 0.000 0.845 314 N CB -0.005 38.503 38.487 0.035 0.000 0.980 314 N HN 0.221 nan 8.380 nan 0.000 0.486 315 I N 1.506 121.965 120.570 -0.186 0.000 2.389 315 I HA 0.320 4.490 4.170 0.000 0.000 0.288 315 I C -0.936 175.071 176.117 -0.184 0.000 0.999 315 I CA -0.855 60.412 61.300 -0.056 0.000 1.129 315 I CB 0.870 38.848 38.000 -0.038 0.000 1.288 315 I HN -0.150 nan 8.210 nan 0.000 0.444 316 Y N 4.301 124.607 120.300 0.010 0.000 2.621 316 Y HA 0.842 5.392 4.550 0.000 0.000 0.334 316 Y C 0.217 176.146 175.900 0.049 0.000 1.074 316 Y CA -1.018 57.108 58.100 0.043 0.000 1.149 316 Y CB 1.884 40.365 38.460 0.036 0.000 1.302 316 Y HN 0.540 nan 8.280 nan 0.000 0.501 317 A N 1.365 124.345 122.820 0.267 0.000 2.520 317 A HA 0.864 5.184 4.320 0.000 0.000 0.298 317 A C -1.553 176.170 177.584 0.231 0.000 1.051 317 A CA -0.545 51.603 52.037 0.184 0.000 0.690 317 A CB 1.122 20.201 19.000 0.133 0.000 1.281 317 A HN 0.767 nan 8.150 nan 0.000 0.402 318 I N -1.705 118.938 120.570 0.122 0.000 3.181 318 I HA 0.967 5.137 4.170 0.000 0.000 0.311 318 I C 0.477 176.620 176.117 0.043 0.000 1.287 318 I CA 0.140 61.476 61.300 0.060 0.000 0.958 318 I CB 1.537 39.437 38.000 -0.167 0.000 1.294 318 I HN 2.322 nan 8.210 nan 0.000 0.467 319 G N 1.888 110.706 108.800 0.029 0.000 2.542 319 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 319 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 319 G C 0.093 175.013 174.900 0.033 0.000 1.286 319 G CA 0.577 45.687 45.100 0.018 0.000 0.904 319 G HN 0.898 nan 8.290 nan 0.000 0.577 320 D N -0.576 119.839 120.400 0.025 0.000 2.309 320 D HA 0.042 4.682 4.640 0.000 0.000 0.212 320 D C 2.293 178.621 176.300 0.045 0.000 0.968 320 D CA 1.190 55.206 54.000 0.028 0.000 0.882 320 D CB 0.090 40.909 40.800 0.032 0.000 0.918 320 D HN 0.455 nan 8.370 nan 0.000 0.503 321 V N 0.085 120.034 119.914 0.059 0.000 3.461 321 V HA 0.019 4.139 4.120 0.000 0.000 0.267 321 V C 0.671 176.799 176.094 0.056 0.000 1.186 321 V CA 0.358 62.696 62.300 0.064 0.000 1.154 321 V CB 0.087 31.954 31.823 0.073 0.000 0.802 321 V HN 0.028 nan 8.190 nan 0.000 0.474 322 V N -2.211 117.740 119.914 0.061 0.000 3.158 322 V HA 0.931 5.051 4.120 0.000 0.000 0.315 322 V C 0.312 176.413 176.094 0.011 0.000 1.148 322 V CA -0.810 61.526 62.300 0.061 0.000 1.042 322 V CB 1.111 33.017 31.823 0.140 0.000 1.101 322 V HN 0.171 nan 8.190 nan 0.000 0.448 323 A N 0.197 123.006 122.820 -0.019 0.000 2.475 323 A HA 0.687 5.007 4.320 0.000 0.000 0.239 323 A C 0.931 178.377 177.584 -0.229 0.000 1.087 323 A CA 0.758 52.739 52.037 -0.094 0.000 0.779 323 A CB -0.699 18.247 19.000 -0.091 0.000 1.036 323 A HN 3.003 nan 8.150 nan 0.000 0.506 324 G N -0.157 108.454 108.800 -0.314 0.000 2.479 324 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 324 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 324 G C -3.222 171.528 174.900 -0.249 0.000 1.295 324 G CA -0.523 44.256 45.100 -0.536 0.000 0.922 324 G HN 0.827 nan 8.290 nan 0.000 0.582 325 P HA 0.341 nan 4.420 nan 0.000 0.264 325 P C 0.334 177.592 177.300 -0.071 0.000 1.193 325 P CA 0.173 63.233 63.100 -0.067 0.000 0.763 325 P CB 0.324 32.012 31.700 -0.021 0.000 0.810 326 M N 4.032 123.608 119.600 -0.040 0.000 3.237 326 M HA 0.197 4.677 4.480 0.000 0.000 0.266 326 M C -0.404 175.866 176.300 -0.050 0.000 1.456 326 M CA 0.499 55.780 55.300 -0.032 0.000 1.593 326 M CB -0.654 31.946 32.600 -0.001 0.000 1.129 326 M HN 0.206 nan 8.290 nan 0.000 0.547 327 L N -0.299 120.854 121.223 -0.117 0.000 2.371 327 L HA 0.624 4.964 4.340 0.000 0.000 0.262 327 L C 0.978 177.712 176.870 -0.225 0.000 1.006 327 L CA -0.582 54.133 54.840 -0.208 0.000 0.818 327 L CB 1.895 43.694 42.059 -0.434 0.000 1.354 327 L HN 0.515 nan 8.230 nan 0.000 0.415 328 A N 0.329 123.061 122.820 -0.148 0.000 1.898 328 A HA -0.162 4.158 4.320 0.000 0.000 0.216 328 A C 1.953 179.506 177.584 -0.052 0.000 1.181 328 A CA 1.585 53.592 52.037 -0.051 0.000 0.620 328 A CB -0.789 18.237 19.000 0.043 0.000 0.819 328 A HN 0.933 nan 8.150 nan 0.000 0.442 329 H N -0.959 118.117 119.070 0.010 0.000 2.457 329 H HA -0.026 4.530 4.556 0.000 0.000 0.294 329 H C 1.730 177.064 175.328 0.009 0.000 1.064 329 H CA 1.341 57.389 56.048 0.001 0.000 1.330 329 H CB -0.339 29.423 29.762 0.000 0.000 1.395 329 H HN 0.392 nan 8.280 nan 0.000 0.541 330 K N 1.854 122.111 120.400 -0.238 0.000 2.025 330 K HA -0.021 4.299 4.320 0.000 0.000 0.207 330 K C 2.339 178.928 176.600 -0.019 0.000 1.049 330 K CA 1.304 57.552 56.287 -0.066 0.000 0.933 330 K CB -0.363 32.080 32.500 -0.096 0.000 0.714 330 K HN 0.307 nan 8.250 nan 0.000 0.438 331 A N 1.558 124.343 122.820 -0.058 0.000 1.902 331 A HA -0.160 4.160 4.320 0.000 0.000 0.217 331 A C 2.003 179.534 177.584 -0.088 0.000 1.181 331 A CA 1.650 53.654 52.037 -0.056 0.000 0.623 331 A CB -0.424 18.549 19.000 -0.044 0.000 0.818 331 A HN 0.519 nan 8.150 nan 0.000 0.443 332 E N -0.148 120.005 120.200 -0.078 0.000 2.051 332 E HA -0.214 4.136 4.350 0.000 0.000 0.192 332 E C 1.579 178.114 176.600 -0.108 0.000 0.991 332 E CA 1.343 57.677 56.400 -0.111 0.000 0.799 332 E CB -0.286 29.363 29.700 -0.085 0.000 0.748 332 E HN 0.544 nan 8.360 nan 0.000 0.449 333 D N 0.736 121.099 120.400 -0.062 0.000 2.117 333 D HA -0.140 4.500 4.640 0.000 0.000 0.197 333 D C 1.750 177.969 176.300 -0.134 0.000 0.987 333 D CA 0.993 54.956 54.000 -0.061 0.000 0.829 333 D CB -0.154 40.644 40.800 -0.004 0.000 0.961 333 D HN 0.215 nan 8.370 nan 0.000 0.460 334 E N -0.052 120.038 120.200 -0.183 0.000 2.110 334 E HA -0.104 4.246 4.350 0.000 0.000 0.193 334 E C 2.175 178.466 176.600 -0.515 0.000 0.988 334 E CA 1.011 57.129 56.400 -0.469 0.000 0.804 334 E CB -0.207 29.223 29.700 -0.449 0.000 0.745 334 E HN 0.313 nan 8.360 nan 0.000 0.458 335 G N 1.203 109.819 108.800 -0.306 0.000 2.402 335 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 335 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 335 G C 1.595 176.366 174.900 -0.215 0.000 1.162 335 G CA 0.472 45.420 45.100 -0.253 0.000 0.777 335 G HN 0.106 nan 8.290 nan 0.000 0.539 336 I N 1.546 122.013 120.570 -0.172 0.000 2.202 336 I HA -0.128 4.042 4.170 0.000 0.000 0.242 336 I C 2.763 178.815 176.117 -0.109 0.000 1.091 336 I CA 1.235 62.464 61.300 -0.119 0.000 1.368 336 I CB -0.245 37.704 38.000 -0.084 0.000 1.058 336 I HN 0.315 nan 8.210 nan 0.000 0.410 337 I N -1.397 119.098 120.570 -0.125 0.000 2.394 337 I HA -0.251 3.919 4.170 0.000 0.000 0.251 337 I C 2.789 178.858 176.117 -0.080 0.000 1.136 337 I CA 1.205 62.461 61.300 -0.072 0.000 1.425 337 I CB -0.852 37.134 38.000 -0.023 0.000 1.079 337 I HN 0.343 nan 8.210 nan 0.000 0.425 338 C N 1.979 121.155 119.300 -0.208 0.000 2.432 338 C HA -0.102 4.358 4.460 0.000 0.000 0.277 338 C C 2.957 177.832 174.990 -0.191 0.000 1.249 338 C CA 1.417 60.328 59.018 -0.178 0.000 1.725 338 C CB -1.059 26.489 27.740 -0.319 0.000 2.028 338 C HN 0.613 nan 8.230 nan 0.000 0.477 339 V N -0.652 119.150 119.914 -0.187 0.000 2.719 339 V HA -0.041 4.079 4.120 0.000 0.000 0.252 339 V C 2.185 178.286 176.094 0.011 0.000 1.065 339 V CA 2.152 64.364 62.300 -0.148 0.000 1.086 339 V CB -1.075 30.676 31.823 -0.120 0.000 0.700 339 V HN 0.614 nan 8.190 nan 0.000 0.467 340 E N 1.524 121.725 120.200 0.002 0.000 2.110 340 E HA -0.072 4.278 4.350 0.000 0.000 0.193 340 E C 2.293 178.922 176.600 0.047 0.000 0.988 340 E CA 1.293 57.714 56.400 0.035 0.000 0.804 340 E CB -0.520 29.187 29.700 0.012 0.000 0.745 340 E HN 0.727 nan 8.360 nan 0.000 0.458 341 G N 1.060 109.876 108.800 0.027 0.000 2.422 341 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 341 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 341 G C 1.544 176.486 174.900 0.071 0.000 1.146 341 G CA 0.540 45.672 45.100 0.054 0.000 0.769 341 G HN 0.103 nan 8.290 nan 0.000 0.547 342 M N 0.789 120.397 119.600 0.014 0.000 2.279 342 M HA 0.032 4.512 4.480 0.000 0.000 0.264 342 M C 2.555 179.016 176.300 0.268 0.000 1.062 342 M CA 1.173 56.489 55.300 0.026 0.000 1.099 342 M CB 0.020 32.448 32.600 -0.286 0.000 1.394 342 M HN 0.290 nan 8.290 nan 0.000 0.426 343 A N -0.410 122.579 122.820 0.282 0.000 2.337 343 A HA 0.448 4.768 4.320 0.000 0.000 0.227 343 A C 1.600 179.238 177.584 0.089 0.000 1.259 343 A CA 0.629 52.786 52.037 0.200 0.000 0.870 343 A CB -0.709 18.335 19.000 0.074 0.000 0.927 343 A HN 0.641 nan 8.150 nan 0.000 0.497 344 G N -1.709 107.148 108.800 0.095 0.000 2.199 344 G HA2 -0.098 3.862 3.960 0.000 0.000 0.254 344 G HA3 -0.098 3.862 3.960 0.000 0.000 0.254 344 G C 0.822 175.749 174.900 0.044 0.000 0.982 344 G CA 0.293 45.431 45.100 0.063 0.000 0.632 344 G HN 1.391 nan 8.290 nan 0.000 0.529 345 G N 0.134 108.958 108.800 0.040 0.000 2.616 345 G HA2 0.699 4.659 3.960 0.000 0.000 0.268 345 G HA3 0.699 4.659 3.960 0.000 0.000 0.268 345 G C 0.681 175.595 174.900 0.023 0.000 1.213 345 G CA 0.468 45.587 45.100 0.032 0.000 0.926 345 G HN 1.546 nan 8.290 nan 0.000 0.523 346 A N -1.194 121.642 122.820 0.028 0.000 2.445 346 A HA 0.483 4.803 4.320 0.000 0.000 0.242 346 A C -0.170 177.369 177.584 -0.075 0.000 1.075 346 A CA -0.030 52.003 52.037 -0.007 0.000 0.777 346 A CB 0.552 19.629 19.000 0.128 0.000 1.013 346 A HN 0.935 nan 8.150 nan 0.000 0.493 347 V N 4.822 124.562 119.914 -0.290 0.000 2.409 347 V HA 0.427 4.547 4.120 0.000 0.000 0.290 347 V C -0.776 175.046 176.094 -0.454 0.000 1.017 347 V CA -0.396 61.787 62.300 -0.195 0.000 0.841 347 V CB 0.976 32.787 31.823 -0.019 0.000 1.003 347 V HN 0.945 nan 8.190 nan 0.000 0.426 348 H N 4.925 124.032 119.070 0.062 0.000 2.856 348 H HA 0.659 5.215 4.556 0.000 0.000 0.355 348 H C -1.065 174.257 175.328 -0.011 0.000 1.079 348 H CA -0.492 55.567 56.048 0.017 0.000 1.240 348 H CB 2.997 32.753 29.762 -0.009 0.000 1.701 348 H HN 0.633 nan 8.280 nan 0.000 0.527 349 I N 2.370 122.969 120.570 0.047 0.000 2.680 349 I HA 0.119 4.289 4.170 0.000 0.000 0.291 349 I C -1.541 174.402 176.117 -0.290 0.000 1.244 349 I CA -0.526 60.699 61.300 -0.124 0.000 1.042 349 I CB 2.305 40.202 38.000 -0.172 0.000 1.277 349 I HN 0.490 nan 8.210 nan 0.000 0.423 350 D N 5.686 125.942 120.400 -0.239 0.000 2.441 350 D HA 0.282 4.922 4.640 0.000 0.000 0.231 350 D C 0.008 176.198 176.300 -0.182 0.000 1.073 350 D CA -0.159 53.726 54.000 -0.191 0.000 0.850 350 D CB 0.793 41.556 40.800 -0.063 0.000 1.062 350 D HN 0.392 nan 8.370 nan 0.000 0.524 351 Y N 2.434 122.778 120.300 0.073 0.000 2.483 351 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 351 Y C 2.063 178.004 175.900 0.068 0.000 1.143 351 Y CA 0.656 58.798 58.100 0.070 0.000 1.289 351 Y CB -0.570 37.931 38.460 0.068 0.000 0.983 351 Y HN 0.455 nan 8.280 nan 0.000 0.556 352 N N -0.658 118.137 118.700 0.158 0.000 2.396 352 N HA -0.118 4.622 4.740 0.000 0.000 0.180 352 N C 0.831 176.399 175.510 0.097 0.000 1.028 352 N CA 1.177 54.303 53.050 0.127 0.000 0.893 352 N CB -0.262 38.281 38.487 0.093 0.000 0.967 352 N HN 0.216 nan 8.380 nan 0.000 0.440 353 C N 0.059 119.400 119.300 0.069 0.000 2.780 353 C HA 0.407 4.867 4.460 0.000 0.000 0.287 353 C C 0.218 175.239 174.990 0.051 0.000 1.288 353 C CA -0.769 58.277 59.018 0.047 0.000 1.713 353 C CB -0.971 26.785 27.740 0.026 0.000 1.955 353 C HN 0.044 nan 8.230 nan 0.000 0.613 354 V N 5.041 125.009 119.914 0.090 0.000 2.389 354 V HA 0.211 4.331 4.120 0.000 0.000 0.264 354 V C -1.587 174.547 176.094 0.068 0.000 1.049 354 V CA -0.838 61.540 62.300 0.129 0.000 0.932 354 V CB 0.502 32.442 31.823 0.195 0.000 1.011 354 V HN 0.325 nan 8.190 nan 0.000 0.475 355 P HA 0.285 nan 4.420 nan 0.000 0.274 355 P C -0.478 176.709 177.300 -0.188 0.000 1.246 355 P CA -0.334 62.675 63.100 -0.151 0.000 0.795 355 P CB 1.126 32.699 31.700 -0.213 0.000 1.006 356 S N -0.318 115.028 115.700 -0.591 0.000 2.513 356 S HA 0.573 5.043 4.470 0.000 0.000 0.299 356 S C -0.620 173.488 174.600 -0.820 0.000 1.087 356 S CA -0.553 57.182 58.200 -0.774 0.000 1.012 356 S CB 1.204 63.533 63.200 -1.452 0.000 1.044 356 S HN 0.239 nan 8.310 nan 0.000 0.485 357 V N 3.640 123.238 119.914 -0.527 0.000 2.841 357 V HA 0.564 4.684 4.120 0.000 0.000 0.310 357 V C -1.000 174.843 176.094 -0.417 0.000 1.090 357 V CA -0.626 61.352 62.300 -0.536 0.000 0.930 357 V CB 1.994 33.405 31.823 -0.686 0.000 1.014 357 V HN 0.800 nan 8.190 nan 0.000 0.425 358 I N 3.606 123.948 120.570 -0.381 0.000 2.382 358 I HA 0.342 4.512 4.170 0.000 0.000 0.286 358 I C -0.686 175.295 176.117 -0.227 0.000 1.002 358 I CA -0.461 60.753 61.300 -0.143 0.000 1.135 358 I CB 1.634 39.601 38.000 -0.055 0.000 1.288 358 I HN 0.645 nan 8.210 nan 0.000 0.448 359 Y N 4.016 124.339 120.300 0.037 0.000 2.581 359 Y HA 0.030 4.580 4.550 0.000 0.000 0.346 359 Y C 1.688 177.628 175.900 0.066 0.000 1.147 359 Y CA -0.472 57.645 58.100 0.028 0.000 1.353 359 Y CB -0.656 37.810 38.460 0.011 0.000 1.187 359 Y HN 0.531 nan 8.280 nan 0.000 0.505 360 T N -2.819 111.860 114.554 0.208 0.000 2.729 360 T HA 0.093 4.443 4.350 0.000 0.000 0.298 360 T C -0.351 174.466 174.700 0.195 0.000 1.013 360 T CA -0.581 61.674 62.100 0.259 0.000 0.957 360 T CB 1.064 70.194 68.868 0.436 0.000 1.130 360 T HN 0.353 nan 8.240 nan 0.000 0.526 361 H N 1.565 120.701 119.070 0.110 0.000 2.906 361 H HA 0.350 4.906 4.556 0.000 0.000 0.324 361 H C -2.686 172.721 175.328 0.132 0.000 0.973 361 H CA -1.998 54.059 56.048 0.015 0.000 1.321 361 H CB 1.806 31.478 29.762 -0.149 0.000 1.535 361 H HN 0.489 nan 8.280 nan 0.000 0.518 362 P HA 0.048 nan 4.420 nan 0.000 0.272 362 P C -0.299 176.940 177.300 -0.103 0.000 1.223 362 P CA -0.162 62.750 63.100 -0.314 0.000 0.784 362 P CB 1.807 33.397 31.700 -0.185 0.000 0.923 363 E N 0.075 120.167 120.200 -0.180 0.000 2.369 363 E HA 0.390 4.740 4.350 0.000 0.000 0.255 363 E C -0.466 175.996 176.600 -0.231 0.000 1.172 363 E CA -0.884 55.409 56.400 -0.178 0.000 0.932 363 E CB 0.667 30.240 29.700 -0.212 0.000 1.040 363 E HN 0.188 nan 8.360 nan 0.000 0.454 364 V N 0.149 119.889 119.914 -0.291 0.000 2.709 364 V HA 0.736 4.856 4.120 0.000 0.000 0.308 364 V C -0.683 175.345 176.094 -0.109 0.000 1.062 364 V CA -0.772 61.393 62.300 -0.225 0.000 0.901 364 V CB 1.547 33.119 31.823 -0.418 0.000 1.003 364 V HN 0.809 nan 8.190 nan 0.000 0.425 365 A N 3.868 126.718 122.820 0.050 0.000 2.566 365 A HA 0.960 5.280 4.320 0.000 0.000 0.297 365 A C -1.698 175.997 177.584 0.184 0.000 1.059 365 A CA -0.615 51.394 52.037 -0.048 0.000 0.691 365 A CB 1.570 20.453 19.000 -0.195 0.000 1.282 365 A HN 1.598 nan 8.150 nan 0.000 0.401 366 W N 0.316 121.543 121.300 -0.122 0.000 3.074 366 W HA 0.785 5.445 4.660 0.000 0.000 0.332 366 W C -1.875 174.555 176.519 -0.149 0.000 1.253 366 W CA -1.177 56.052 57.345 -0.193 0.000 1.180 366 W CB 1.222 30.573 29.460 -0.181 0.000 1.445 366 W HN 1.038 nan 8.180 nan 0.000 0.573 367 V N 2.502 122.411 119.914 -0.008 0.000 3.048 367 V HA 0.844 4.964 4.120 0.000 0.000 0.303 367 V C 0.237 176.358 176.094 0.044 0.000 1.214 367 V CA 0.398 62.695 62.300 -0.005 0.000 0.984 367 V CB 1.344 33.139 31.823 -0.046 0.000 1.054 367 V HN 2.187 nan 8.190 nan 0.000 0.430 368 G N 5.100 113.959 108.800 0.098 0.000 2.527 368 G HA2 -0.086 3.874 3.960 0.000 0.000 0.227 368 G HA3 -0.086 3.874 3.960 0.000 0.000 0.227 368 G C -0.843 174.150 174.900 0.155 0.000 1.291 368 G CA -0.048 45.112 45.100 0.101 0.000 0.904 368 G HN 0.892 nan 8.290 nan 0.000 0.577 369 K N 0.688 121.166 120.400 0.129 0.000 2.110 369 K HA 0.632 4.952 4.320 0.000 0.000 0.263 369 K C 0.812 177.523 176.600 0.186 0.000 0.975 369 K CA 0.170 56.529 56.287 0.121 0.000 0.895 369 K CB 1.552 34.074 32.500 0.036 0.000 1.060 369 K HN 1.060 nan 8.250 nan 0.000 0.448 370 S N 0.112 115.846 115.700 0.057 0.000 2.693 370 S HA 0.198 4.668 4.470 0.000 0.000 0.276 370 S C 0.992 175.438 174.600 -0.258 0.000 1.192 370 S CA -0.575 57.522 58.200 -0.172 0.000 0.994 370 S CB 1.316 64.364 63.200 -0.254 0.000 1.012 370 S HN 0.554 nan 8.310 nan 0.000 0.550 371 E N 0.470 120.453 120.200 -0.361 0.000 2.110 371 E HA -0.168 4.182 4.350 0.000 0.000 0.193 371 E C 1.630 178.119 176.600 -0.184 0.000 0.988 371 E CA 1.423 57.619 56.400 -0.339 0.000 0.804 371 E CB -0.148 29.425 29.700 -0.211 0.000 0.745 371 E HN 0.698 nan 8.360 nan 0.000 0.458 372 E N 0.773 120.879 120.200 -0.158 0.000 2.110 372 E HA -0.188 4.162 4.350 0.000 0.000 0.193 372 E C 1.937 178.498 176.600 -0.065 0.000 0.988 372 E CA 1.003 57.346 56.400 -0.095 0.000 0.804 372 E CB -0.098 29.531 29.700 -0.118 0.000 0.745 372 E HN 0.274 nan 8.360 nan 0.000 0.458 373 Q N -0.171 119.581 119.800 -0.079 0.000 2.079 373 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 373 Q C 2.221 178.204 176.000 -0.027 0.000 0.974 373 Q CA 0.928 56.709 55.803 -0.037 0.000 0.840 373 Q CB -0.095 28.632 28.738 -0.018 0.000 0.898 373 Q HN 0.287 nan 8.270 nan 0.000 0.430 374 L N 0.514 121.690 121.223 -0.079 0.000 2.046 374 L HA -0.206 4.134 4.340 0.000 0.000 0.208 374 L C 2.306 179.226 176.870 0.084 0.000 1.077 374 L CA 1.236 56.052 54.840 -0.041 0.000 0.747 374 L CB -0.367 41.532 42.059 -0.267 0.000 0.896 374 L HN 0.157 nan 8.230 nan 0.000 0.432 375 K N 0.359 120.818 120.400 0.098 0.000 2.026 375 K HA -0.212 4.108 4.320 0.000 0.000 0.208 375 K C 2.023 178.661 176.600 0.064 0.000 1.048 375 K CA 1.848 58.210 56.287 0.125 0.000 0.929 375 K CB -0.144 32.419 32.500 0.104 0.000 0.713 375 K HN 0.467 nan 8.250 nan 0.000 0.439 376 E N 1.019 121.240 120.200 0.034 0.000 2.204 376 E HA -0.210 4.140 4.350 0.000 0.000 0.195 376 E C 1.297 177.915 176.600 0.031 0.000 0.990 376 E CA 1.224 57.639 56.400 0.026 0.000 0.821 376 E CB -0.053 29.655 29.700 0.014 0.000 0.750 376 E HN 0.340 nan 8.360 nan 0.000 0.477 377 E N 0.131 120.353 120.200 0.036 0.000 2.435 377 E HA 0.050 4.400 4.350 0.000 0.000 0.195 377 E C 0.867 177.495 176.600 0.046 0.000 1.029 377 E CA 0.327 56.750 56.400 0.038 0.000 0.865 377 E CB 0.230 29.952 29.700 0.037 0.000 0.833 377 E HN 0.528 nan 8.360 nan 0.000 0.510 378 G N 1.561 110.395 108.800 0.058 0.000 2.147 378 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 378 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 378 G C 0.150 175.094 174.900 0.073 0.000 1.005 378 G CA -0.114 45.020 45.100 0.058 0.000 0.713 378 G HN 0.144 nan 8.290 nan 0.000 0.515 379 I N 1.115 121.751 120.570 0.109 0.000 2.416 379 I HA 0.230 4.400 4.170 0.000 0.000 0.288 379 I C 0.730 176.969 176.117 0.204 0.000 1.051 379 I CA -0.466 60.913 61.300 0.132 0.000 1.375 379 I CB 0.635 38.712 38.000 0.128 0.000 1.407 379 I HN 0.201 nan 8.210 nan 0.000 0.516 380 E N 7.060 127.329 120.200 0.114 0.000 2.257 380 E HA 0.292 4.642 4.350 0.000 0.000 0.278 380 E C -1.109 175.558 176.600 0.112 0.000 1.049 380 E CA -0.065 56.361 56.400 0.044 0.000 0.876 380 E CB 0.758 30.452 29.700 -0.009 0.000 1.035 380 E HN 0.524 nan 8.360 nan 0.000 0.419 381 Y N 0.475 120.778 120.300 0.005 0.000 2.638 381 Y HA 0.562 5.112 4.550 0.000 0.000 0.339 381 Y C -0.763 175.139 175.900 0.004 0.000 1.084 381 Y CA -1.523 56.582 58.100 0.009 0.000 1.068 381 Y CB 1.103 39.572 38.460 0.015 0.000 1.294 381 Y HN 0.260 nan 8.280 nan 0.000 0.480 382 K N 0.693 121.214 120.400 0.201 0.000 2.340 382 K HA 0.863 5.183 4.320 0.000 0.000 0.244 382 K C -1.831 174.897 176.600 0.213 0.000 0.973 382 K CA -1.052 55.300 56.287 0.108 0.000 0.828 382 K CB 2.580 35.110 32.500 0.050 0.000 1.226 382 K HN 0.541 nan 8.250 nan 0.000 0.437 383 V N 0.453 120.452 119.914 0.141 0.000 2.604 383 V HA 0.631 4.751 4.120 0.000 0.000 0.305 383 V C -0.163 175.983 176.094 0.085 0.000 1.043 383 V CA -0.670 61.712 62.300 0.136 0.000 0.888 383 V CB 1.825 33.732 31.823 0.140 0.000 0.995 383 V HN 0.983 nan 8.190 nan 0.000 0.429 384 G N 3.201 112.046 108.800 0.076 0.000 2.609 384 G HA2 0.723 4.683 3.960 0.000 0.000 0.308 384 G HA3 0.723 4.683 3.960 0.000 0.000 0.308 384 G C -1.105 173.837 174.900 0.070 0.000 1.369 384 G CA -0.613 44.527 45.100 0.067 0.000 0.958 384 G HN 0.590 nan 8.290 nan 0.000 0.499 385 K N 0.736 121.190 120.400 0.090 0.000 2.435 385 K HA 0.626 4.946 4.320 0.000 0.000 0.251 385 K C -2.031 174.637 176.600 0.112 0.000 0.954 385 K CA -0.849 55.480 56.287 0.070 0.000 0.820 385 K CB 3.062 35.583 32.500 0.035 0.000 1.292 385 K HN 0.397 nan 8.250 nan 0.000 0.436 386 F N 3.495 123.359 119.950 -0.143 0.000 2.607 386 F HA 0.319 4.846 4.527 0.000 0.000 0.322 386 F C -2.636 172.925 175.800 -0.398 0.000 1.176 386 F CA -1.763 56.098 58.000 -0.231 0.000 0.977 386 F CB 1.869 40.751 39.000 -0.196 0.000 1.242 386 F HN 0.288 nan 8.300 nan 0.000 0.465 387 P HA 0.194 nan 4.420 nan 0.000 0.282 387 P C 0.323 177.336 177.300 -0.479 0.000 1.249 387 P CA -0.108 62.580 63.100 -0.686 0.000 0.806 387 P CB 1.050 32.262 31.700 -0.814 0.000 0.984 388 F N 1.687 121.580 119.950 -0.095 0.000 2.365 388 F HA -0.071 4.456 4.527 0.000 0.000 0.300 388 F C 2.583 178.374 175.800 -0.015 0.000 1.090 388 F CA 1.575 59.587 58.000 0.020 0.000 1.408 388 F CB -1.235 37.780 39.000 0.026 0.000 1.060 388 F HN 0.359 nan 8.300 nan 0.000 0.534 389 A N -0.197 122.649 122.820 0.042 0.000 2.024 389 A HA -0.026 4.294 4.320 0.000 0.000 0.220 389 A C 2.236 179.822 177.584 0.004 0.000 1.164 389 A CA 1.634 53.678 52.037 0.013 0.000 0.643 389 A CB -0.935 18.036 19.000 -0.049 0.000 0.806 389 A HN 0.262 nan 8.150 nan 0.000 0.451 390 A N -0.763 122.000 122.820 -0.096 0.000 2.308 390 A HA 0.156 4.476 4.320 0.000 0.000 0.217 390 A C 0.828 178.588 177.584 0.292 0.000 1.216 390 A CA -0.142 51.901 52.037 0.010 0.000 0.864 390 A CB -0.297 18.541 19.000 -0.270 0.000 0.902 390 A HN 0.521 nan 8.150 nan 0.000 0.499 391 N N 0.301 119.199 118.700 0.330 0.000 2.444 391 N HA 0.110 4.850 4.740 0.000 0.000 0.271 391 N C 0.514 176.166 175.510 0.236 0.000 1.069 391 N CA 0.160 53.427 53.050 0.363 0.000 0.965 391 N CB 1.134 39.874 38.487 0.423 0.000 1.092 391 N HN 0.072 nan 8.380 nan 0.000 0.476 392 S N 3.484 119.302 115.700 0.197 0.000 2.370 392 S HA -0.147 4.323 4.470 0.000 0.000 0.226 392 S C 1.727 176.369 174.600 0.070 0.000 1.033 392 S CA 1.064 59.344 58.200 0.134 0.000 1.011 392 S CB -0.075 63.215 63.200 0.149 0.000 0.852 392 S HN 0.660 nan 8.310 nan 0.000 0.457 393 R N 0.797 121.327 120.500 0.051 0.000 2.073 393 R HA 0.010 4.350 4.340 0.000 0.000 0.229 393 R C 2.433 178.774 176.300 0.069 0.000 1.120 393 R CA 1.151 57.270 56.100 0.032 0.000 0.967 393 R CB -0.447 29.865 30.300 0.020 0.000 0.862 393 R HN 0.368 nan 8.270 nan 0.000 0.436 394 A N 1.105 123.996 122.820 0.117 0.000 1.908 394 A HA -0.225 4.095 4.320 0.000 0.000 0.218 394 A C 2.025 179.668 177.584 0.098 0.000 1.181 394 A CA 1.808 53.908 52.037 0.106 0.000 0.627 394 A CB -0.412 18.703 19.000 0.193 0.000 0.818 394 A HN 0.205 nan 8.150 nan 0.000 0.445 395 K N -0.340 120.127 120.400 0.110 0.000 2.025 395 K HA -0.068 4.252 4.320 0.000 0.000 0.207 395 K C 1.948 178.590 176.600 0.071 0.000 1.049 395 K CA 2.238 58.580 56.287 0.092 0.000 0.933 395 K CB -0.991 31.569 32.500 0.101 0.000 0.714 395 K HN 0.415 nan 8.250 nan 0.000 0.438 396 T N 0.826 115.417 114.554 0.062 0.000 2.881 396 T HA -0.066 4.284 4.350 0.000 0.000 0.270 396 T C 1.102 175.828 174.700 0.043 0.000 1.068 396 T CA 1.580 63.708 62.100 0.046 0.000 1.131 396 T CB -0.306 68.582 68.868 0.033 0.000 0.871 396 T HN 0.266 nan 8.240 nan 0.000 0.479 397 N N 0.774 119.504 118.700 0.051 0.000 2.422 397 N HA 0.389 5.129 4.740 0.000 0.000 0.181 397 N C 0.851 176.403 175.510 0.070 0.000 1.080 397 N CA 0.591 53.675 53.050 0.057 0.000 0.893 397 N CB -0.047 38.477 38.487 0.062 0.000 0.973 397 N HN 0.380 nan 8.380 nan 0.000 0.456 398 A N 0.693 123.555 122.820 0.069 0.000 2.739 398 A HA -0.195 4.125 4.320 0.000 0.000 0.296 398 A C -0.174 177.465 177.584 0.091 0.000 1.488 398 A CA 0.956 53.037 52.037 0.074 0.000 0.746 398 A CB -1.968 17.072 19.000 0.066 0.000 1.047 398 A HN 0.295 nan 8.150 nan 0.000 0.477 399 D N -0.068 120.384 120.400 0.088 0.000 2.468 399 D HA 0.422 5.062 4.640 0.000 0.000 0.272 399 D C 0.968 177.290 176.300 0.038 0.000 1.221 399 D CA 0.548 54.603 54.000 0.092 0.000 0.860 399 D CB 0.141 41.011 40.800 0.116 0.000 1.190 399 D HN 0.577 nan 8.370 nan 0.000 0.509 400 T N -1.779 112.811 114.554 0.060 0.000 3.134 400 T HA 0.213 4.563 4.350 0.000 0.000 0.260 400 T C 0.410 175.166 174.700 0.094 0.000 1.027 400 T CA -0.556 61.596 62.100 0.086 0.000 0.913 400 T CB 0.175 69.098 68.868 0.091 0.000 1.046 400 T HN -0.004 nan 8.240 nan 0.000 0.553 401 D N 1.962 122.391 120.400 0.049 0.000 2.382 401 D HA 0.484 5.124 4.640 0.000 0.000 0.240 401 D C 1.156 177.537 176.300 0.134 0.000 1.146 401 D CA 1.355 55.393 54.000 0.065 0.000 0.897 401 D CB 0.998 41.819 40.800 0.034 0.000 1.197 401 D HN 0.590 nan 8.370 nan 0.000 0.432 402 G N 0.116 109.006 108.800 0.150 0.000 2.660 402 G HA2 0.048 4.008 3.960 0.000 0.000 0.215 402 G HA3 0.048 4.008 3.960 0.000 0.000 0.215 402 G C -0.453 174.593 174.900 0.244 0.000 1.345 402 G CA 0.046 45.280 45.100 0.224 0.000 0.877 402 G HN 0.757 nan 8.290 nan 0.000 0.549 403 M N -3.270 116.455 119.600 0.209 0.000 2.949 403 M HA 0.741 5.221 4.480 0.000 0.000 0.270 403 M C -1.303 174.961 176.300 -0.060 0.000 1.221 403 M CA -1.200 54.041 55.300 -0.099 0.000 0.818 403 M CB 1.771 34.309 32.600 -0.105 0.000 1.635 403 M HN 1.030 nan 8.290 nan 0.000 0.492 404 V N 1.598 121.414 119.914 -0.162 0.000 2.417 404 V HA 0.589 4.709 4.120 0.000 0.000 0.291 404 V C -0.753 175.370 176.094 0.049 0.000 1.024 404 V CA -0.443 61.862 62.300 0.008 0.000 0.861 404 V CB 1.662 33.492 31.823 0.011 0.000 0.985 404 V HN 0.792 nan 8.190 nan 0.000 0.436 405 K N 5.297 125.767 120.400 0.116 0.000 2.358 405 K HA 0.614 4.934 4.320 0.000 0.000 0.260 405 K C -1.321 175.371 176.600 0.153 0.000 0.956 405 K CA -0.590 55.765 56.287 0.114 0.000 0.834 405 K CB 1.134 33.695 32.500 0.102 0.000 1.102 405 K HN 0.480 nan 8.250 nan 0.000 0.431 406 I N 5.982 126.609 120.570 0.095 0.000 2.404 406 I HA 0.317 4.487 4.170 0.000 0.000 0.293 406 I C -0.504 175.666 176.117 0.089 0.000 0.992 406 I CA -0.824 60.523 61.300 0.078 0.000 1.149 406 I CB 1.445 39.434 38.000 -0.017 0.000 1.315 406 I HN 0.628 nan 8.210 nan 0.000 0.446 407 L N 5.605 126.885 121.223 0.094 0.000 2.298 407 L HA 0.673 5.013 4.340 0.000 0.000 0.284 407 L C 0.395 177.311 176.870 0.077 0.000 1.013 407 L CA -0.442 54.440 54.840 0.070 0.000 0.824 407 L CB 1.812 43.845 42.059 -0.043 0.000 1.221 407 L HN 0.675 nan 8.230 nan 0.000 0.418 408 G N 1.569 110.438 108.800 0.115 0.000 2.482 408 G HA2 0.338 4.298 3.960 0.000 0.000 0.317 408 G HA3 0.338 4.298 3.960 0.000 0.000 0.317 408 G C -1.109 173.869 174.900 0.130 0.000 1.241 408 G CA -0.390 44.768 45.100 0.097 0.000 0.967 408 G HN 0.387 nan 8.290 nan 0.000 0.482 409 Q N 0.812 120.673 119.800 0.102 0.000 2.274 409 Q HA 0.009 4.349 4.340 0.000 0.000 0.280 409 Q C 1.447 177.495 176.000 0.080 0.000 1.047 409 Q CA -0.116 55.749 55.803 0.104 0.000 0.907 409 Q CB 1.376 30.159 28.738 0.074 0.000 1.171 409 Q HN 0.679 nan 8.270 nan 0.000 0.381 410 K N 2.647 123.093 120.400 0.076 0.000 2.077 410 K HA -0.241 4.079 4.320 0.000 0.000 0.213 410 K C 1.697 178.310 176.600 0.021 0.000 1.051 410 K CA 2.621 58.927 56.287 0.032 0.000 0.929 410 K CB -0.150 32.350 32.500 0.001 0.000 0.715 410 K HN 0.644 nan 8.250 nan 0.000 0.451 411 S N -2.027 113.688 115.700 0.024 0.000 2.427 411 S HA -0.044 4.426 4.470 0.000 0.000 0.224 411 S C 1.924 176.538 174.600 0.023 0.000 1.047 411 S CA 0.752 58.962 58.200 0.018 0.000 0.953 411 S CB -0.505 62.704 63.200 0.014 0.000 0.824 411 S HN 0.463 nan 8.310 nan 0.000 0.502 412 T N -1.731 112.842 114.554 0.030 0.000 3.100 412 T HA 0.158 4.508 4.350 0.000 0.000 0.253 412 T C 0.612 175.333 174.700 0.035 0.000 1.118 412 T CA 0.816 62.934 62.100 0.031 0.000 1.058 412 T CB -0.594 68.294 68.868 0.033 0.000 0.953 412 T HN 0.338 nan 8.240 nan 0.000 0.515 413 D N 0.308 120.731 120.400 0.039 0.000 3.070 413 D HA -0.193 4.447 4.640 0.000 0.000 0.220 413 D C 0.134 176.459 176.300 0.043 0.000 1.176 413 D CA 0.700 54.724 54.000 0.040 0.000 0.924 413 D CB -1.236 39.586 40.800 0.036 0.000 1.124 413 D HN 0.543 nan 8.370 nan 0.000 0.411 414 R N -0.100 120.429 120.500 0.047 0.000 2.449 414 R HA 0.351 4.691 4.340 0.000 0.000 0.296 414 R C -0.415 175.918 176.300 0.055 0.000 1.047 414 R CA -0.213 55.917 56.100 0.050 0.000 1.018 414 R CB 0.635 30.964 30.300 0.048 0.000 0.962 414 R HN 0.009 nan 8.270 nan 0.000 0.428 415 V N 7.640 127.587 119.914 0.056 0.000 2.529 415 V HA -0.033 4.087 4.120 0.000 0.000 0.292 415 V C 1.268 177.400 176.094 0.064 0.000 1.028 415 V CA 0.449 62.784 62.300 0.059 0.000 1.074 415 V CB 0.678 32.542 31.823 0.069 0.000 0.958 415 V HN 0.810 nan 8.190 nan 0.000 0.481 416 L N 3.774 125.033 121.223 0.060 0.000 2.537 416 L HA 0.491 4.831 4.340 0.000 0.000 0.224 416 L C 0.977 177.882 176.870 0.058 0.000 1.065 416 L CA 0.645 55.516 54.840 0.052 0.000 0.860 416 L CB 0.531 42.611 42.059 0.034 0.000 1.086 416 L HN 0.798 nan 8.230 nan 0.000 0.482 417 G N -0.144 108.698 108.800 0.070 0.000 2.732 417 G HA2 0.653 4.613 3.960 0.000 0.000 0.296 417 G HA3 0.653 4.613 3.960 0.000 0.000 0.296 417 G C -1.937 172.994 174.900 0.052 0.000 1.448 417 G CA -0.044 45.102 45.100 0.075 0.000 0.911 417 G HN -0.021 nan 8.290 nan 0.000 0.528 418 A N 1.883 124.634 122.820 -0.116 0.000 2.359 418 A HA 0.845 5.165 4.320 0.000 0.000 0.303 418 A C -1.045 176.333 177.584 -0.343 0.000 1.066 418 A CA -0.712 51.313 52.037 -0.020 0.000 0.730 418 A CB 1.176 20.294 19.000 0.197 0.000 1.211 418 A HN 0.739 nan 8.150 nan 0.000 0.439 419 H N 2.290 121.462 119.070 0.169 0.000 2.744 419 H HA 0.486 5.042 4.556 0.000 0.000 0.339 419 H C -1.353 174.062 175.328 0.144 0.000 1.004 419 H CA -0.241 55.901 56.048 0.156 0.000 1.257 419 H CB 1.652 31.440 29.762 0.043 0.000 1.552 419 H HN 0.553 nan 8.280 nan 0.000 0.522 420 I N 4.062 124.762 120.570 0.217 0.000 2.436 420 I HA 0.142 4.312 4.170 0.000 0.000 0.289 420 I C -0.758 175.460 176.117 0.169 0.000 1.010 420 I CA -0.762 60.664 61.300 0.210 0.000 1.098 420 I CB 2.226 40.340 38.000 0.189 0.000 1.266 420 I HN 0.205 nan 8.210 nan 0.000 0.434 421 L N 6.908 128.254 121.223 0.205 0.000 2.343 421 L HA 0.998 5.338 4.340 0.000 0.000 0.278 421 L C -0.064 176.926 176.870 0.200 0.000 0.996 421 L CA 0.377 55.287 54.840 0.116 0.000 0.831 421 L CB 0.935 43.048 42.059 0.090 0.000 1.232 421 L HN 0.815 nan 8.230 nan 0.000 0.413 422 G N 4.310 113.102 108.800 -0.013 0.000 2.357 422 G HA2 0.115 4.075 3.960 0.000 0.000 0.289 422 G HA3 0.115 4.075 3.960 0.000 0.000 0.289 422 G C -3.331 171.275 174.900 -0.490 0.000 1.302 422 G CA -0.588 44.356 45.100 -0.260 0.000 0.936 422 G HN 0.513 nan 8.290 nan 0.000 0.513 423 P HA 0.336 nan 4.420 nan 0.000 0.267 423 P C 1.024 178.074 177.300 -0.417 0.000 1.205 423 P CA 1.857 64.654 63.100 -0.505 0.000 0.765 423 P CB 0.776 32.212 31.700 -0.441 0.000 0.828 424 G N 3.062 111.738 108.800 -0.206 0.000 2.153 424 G HA2 -0.329 3.631 3.960 0.000 0.000 0.252 424 G HA3 -0.329 3.631 3.960 0.000 0.000 0.252 424 G C 1.092 175.932 174.900 -0.101 0.000 0.994 424 G CA 0.442 45.472 45.100 -0.117 0.000 0.698 424 G HN 0.700 nan 8.290 nan 0.000 0.521 425 A N 0.066 122.809 122.820 -0.129 0.000 1.883 425 A HA 0.198 4.518 4.320 0.000 0.000 0.217 425 A C 2.884 180.382 177.584 -0.144 0.000 1.186 425 A CA 2.404 54.386 52.037 -0.092 0.000 0.624 425 A CB -1.091 17.847 19.000 -0.103 0.000 0.822 425 A HN 1.673 nan 8.150 nan 0.000 0.444 426 G N -0.655 108.023 108.800 -0.203 0.000 2.469 426 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 426 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 426 G C 1.422 176.238 174.900 -0.140 0.000 1.150 426 G CA 1.174 46.132 45.100 -0.238 0.000 0.763 426 G HN 0.501 nan 8.290 nan 0.000 0.561 427 E N -0.224 119.922 120.200 -0.090 0.000 2.076 427 E HA 0.024 4.374 4.350 0.000 0.000 0.190 427 E C 2.369 178.904 176.600 -0.109 0.000 0.979 427 E CA 0.350 56.705 56.400 -0.074 0.000 0.807 427 E CB -0.456 29.220 29.700 -0.040 0.000 0.761 427 E HN 0.491 nan 8.360 nan 0.000 0.454 428 M N 0.654 120.187 119.600 -0.111 0.000 2.213 428 M HA -0.110 4.370 4.480 0.000 0.000 0.263 428 M C 2.101 178.234 176.300 -0.279 0.000 1.062 428 M CA 0.894 56.096 55.300 -0.163 0.000 1.105 428 M CB 0.075 32.628 32.600 -0.079 0.000 1.385 428 M HN -0.052 nan 8.290 nan 0.000 0.417 429 V N 1.259 121.042 119.914 -0.219 0.000 2.913 429 V HA -0.220 3.900 4.120 0.000 0.000 0.260 429 V C 1.653 177.615 176.094 -0.220 0.000 1.098 429 V CA 1.605 63.768 62.300 -0.228 0.000 1.121 429 V CB -0.789 30.914 31.823 -0.200 0.000 0.714 429 V HN 0.564 nan 8.190 nan 0.000 0.487 430 N N -0.012 118.569 118.700 -0.197 0.000 2.300 430 N HA -0.153 4.587 4.740 0.000 0.000 0.179 430 N C 1.773 177.191 175.510 -0.152 0.000 1.016 430 N CA 1.355 54.313 53.050 -0.154 0.000 0.876 430 N CB -0.044 38.368 38.487 -0.125 0.000 0.979 430 N HN 0.682 nan 8.380 nan 0.000 0.432 431 E N 1.287 121.355 120.200 -0.220 0.000 2.072 431 E HA -0.079 4.271 4.350 0.000 0.000 0.191 431 E C 1.848 178.325 176.600 -0.205 0.000 0.985 431 E CA 0.859 57.132 56.400 -0.212 0.000 0.801 431 E CB 0.054 29.579 29.700 -0.292 0.000 0.750 431 E HN 0.263 nan 8.360 nan 0.000 0.452 432 A N 1.252 123.851 122.820 -0.370 0.000 1.902 432 A HA -0.091 4.229 4.320 0.000 0.000 0.217 432 A C 2.393 179.975 177.584 -0.003 0.000 1.181 432 A CA 1.736 53.690 52.037 -0.138 0.000 0.623 432 A CB -0.731 18.170 19.000 -0.165 0.000 0.818 432 A HN 0.415 nan 8.150 nan 0.000 0.443 433 A N -0.443 122.343 122.820 -0.056 0.000 1.902 433 A HA -0.042 4.278 4.320 0.000 0.000 0.217 433 A C 2.114 179.715 177.584 0.028 0.000 1.181 433 A CA 1.750 53.777 52.037 -0.015 0.000 0.623 433 A CB -0.612 18.360 19.000 -0.046 0.000 0.818 433 A HN 0.710 nan 8.150 nan 0.000 0.443 434 L N -0.118 121.118 121.223 0.022 0.000 2.046 434 L HA -0.073 4.267 4.340 0.000 0.000 0.208 434 L C 2.639 179.586 176.870 0.129 0.000 1.077 434 L CA 2.187 57.069 54.840 0.070 0.000 0.747 434 L CB -1.022 41.054 42.059 0.029 0.000 0.896 434 L HN 0.356 nan 8.230 nan 0.000 0.432 435 A N -0.339 122.554 122.820 0.122 0.000 1.865 435 A HA -0.218 4.102 4.320 0.000 0.000 0.217 435 A C 2.317 179.997 177.584 0.160 0.000 1.191 435 A CA 2.207 54.343 52.037 0.165 0.000 0.623 435 A CB -1.039 18.100 19.000 0.232 0.000 0.826 435 A HN 0.502 nan 8.150 nan 0.000 0.444 436 L N -0.836 120.462 121.223 0.126 0.000 2.083 436 L HA -0.212 4.128 4.340 0.000 0.000 0.209 436 L C 2.701 179.619 176.870 0.079 0.000 1.083 436 L CA 1.816 56.713 54.840 0.095 0.000 0.752 436 L CB -0.477 41.626 42.059 0.073 0.000 0.899 436 L HN 0.605 nan 8.230 nan 0.000 0.433 437 E N -0.066 120.186 120.200 0.086 0.000 2.110 437 E HA -0.264 4.086 4.350 0.000 0.000 0.193 437 E C 1.846 178.455 176.600 0.015 0.000 0.988 437 E CA 1.605 58.035 56.400 0.049 0.000 0.804 437 E CB -0.318 29.421 29.700 0.065 0.000 0.745 437 E HN 0.448 nan 8.360 nan 0.000 0.458 438 Y N -0.322 119.986 120.300 0.013 0.000 2.546 438 Y HA 0.217 4.767 4.550 0.000 0.000 0.287 438 Y C 1.355 177.264 175.900 0.014 0.000 1.158 438 Y CA 0.953 59.060 58.100 0.011 0.000 1.307 438 Y CB 0.489 38.959 38.460 0.017 0.000 1.036 438 Y HN 0.247 nan 8.280 nan 0.000 0.532 439 G N 0.402 109.264 108.800 0.103 0.000 2.198 439 G HA2 -0.204 3.756 3.960 0.000 0.000 0.257 439 G HA3 -0.204 3.756 3.960 0.000 0.000 0.257 439 G C 0.385 175.348 174.900 0.104 0.000 1.042 439 G CA -0.021 45.122 45.100 0.073 0.000 0.791 439 G HN 0.642 nan 8.290 nan 0.000 0.502 440 A N -0.237 122.665 122.820 0.135 0.000 2.492 440 A HA 0.676 4.996 4.320 0.000 0.000 0.236 440 A C 1.117 178.748 177.584 0.079 0.000 1.078 440 A CA 1.038 53.144 52.037 0.115 0.000 0.773 440 A CB 0.310 19.382 19.000 0.121 0.000 1.023 440 A HN 2.122 nan 8.150 nan 0.000 0.504 441 S N -0.421 115.316 115.700 0.061 0.000 2.638 441 S HA 0.329 4.799 4.470 0.000 0.000 0.298 441 S C 0.930 175.545 174.600 0.024 0.000 1.111 441 S CA -0.215 58.011 58.200 0.043 0.000 1.027 441 S CB 0.885 64.109 63.200 0.040 0.000 1.064 441 S HN 0.728 nan 8.310 nan 0.000 0.525 442 C N 1.119 120.425 119.300 0.010 0.000 2.403 442 C HA -0.080 4.380 4.460 0.000 0.000 0.277 442 C C 2.683 177.656 174.990 -0.029 0.000 1.248 442 C CA 1.358 60.359 59.018 -0.028 0.000 1.762 442 C CB -1.564 26.166 27.740 -0.016 0.000 2.014 442 C HN 1.107 nan 8.230 nan 0.000 0.486 443 E N 0.973 121.175 120.200 0.003 0.000 2.110 443 E HA -0.221 4.129 4.350 0.000 0.000 0.193 443 E C 1.453 178.056 176.600 0.004 0.000 0.988 443 E CA 1.439 57.844 56.400 0.008 0.000 0.804 443 E CB -0.154 29.562 29.700 0.026 0.000 0.745 443 E HN 0.529 nan 8.360 nan 0.000 0.458 444 D N 0.604 121.013 120.400 0.015 0.000 2.104 444 D HA -0.181 4.459 4.640 0.000 0.000 0.194 444 D C 2.044 178.359 176.300 0.025 0.000 0.994 444 D CA 1.207 55.220 54.000 0.022 0.000 0.830 444 D CB -0.210 40.611 40.800 0.036 0.000 0.959 444 D HN 0.344 nan 8.370 nan 0.000 0.452 445 I N 1.127 121.707 120.570 0.017 0.000 2.142 445 I HA -0.244 3.926 4.170 0.000 0.000 0.240 445 I C 2.499 178.625 176.117 0.015 0.000 1.078 445 I CA 1.105 62.425 61.300 0.033 0.000 1.343 445 I CB -0.303 37.648 38.000 -0.081 0.000 1.046 445 I HN -0.084 nan 8.210 nan 0.000 0.405 446 A N 0.699 123.482 122.820 -0.062 0.000 2.024 446 A HA -0.180 4.140 4.320 0.000 0.000 0.220 446 A C 2.296 179.861 177.584 -0.031 0.000 1.164 446 A CA 1.460 53.446 52.037 -0.085 0.000 0.643 446 A CB -0.560 18.386 19.000 -0.090 0.000 0.806 446 A HN 0.376 nan 8.150 nan 0.000 0.451 447 R N -0.952 119.546 120.500 -0.003 0.000 2.297 447 R HA 0.161 4.501 4.340 0.000 0.000 0.197 447 R C -0.329 175.991 176.300 0.032 0.000 0.943 447 R CA -0.112 55.990 56.100 0.003 0.000 1.038 447 R CB 0.090 30.387 30.300 -0.006 0.000 0.957 447 R HN 0.301 nan 8.270 nan 0.000 0.484 448 V N 1.227 121.189 119.914 0.080 0.000 2.530 448 V HA -0.016 4.104 4.120 0.000 0.000 0.282 448 V C 0.444 176.623 176.094 0.142 0.000 1.048 448 V CA -0.762 61.581 62.300 0.073 0.000 0.997 448 V CB 1.310 33.164 31.823 0.051 0.000 0.987 448 V HN 0.303 nan 8.190 nan 0.000 0.477 449 C N 7.337 126.668 119.300 0.052 0.000 2.619 449 C HA 0.282 4.742 4.460 0.000 0.000 0.389 449 C C 0.437 175.460 174.990 0.055 0.000 1.314 449 C CA -0.337 58.724 59.018 0.070 0.000 1.678 449 C CB -1.790 25.962 27.740 0.020 0.000 2.398 449 C HN 0.886 nan 8.230 nan 0.000 0.582 450 H N 3.340 122.420 119.070 0.016 0.000 2.472 450 H HA 0.545 5.101 4.556 0.000 0.000 0.335 450 H C 0.583 175.937 175.328 0.043 0.000 1.136 450 H CA 0.537 56.604 56.048 0.032 0.000 1.264 450 H CB 1.219 31.006 29.762 0.042 0.000 1.486 450 H HN 0.883 nan 8.280 nan 0.000 0.517 451 A N 1.919 124.818 122.820 0.132 0.000 2.445 451 A HA 0.192 4.512 4.320 0.000 0.000 0.242 451 A C -0.452 177.217 177.584 0.143 0.000 1.075 451 A CA 0.115 52.216 52.037 0.106 0.000 0.777 451 A CB -0.274 18.759 19.000 0.056 0.000 1.013 451 A HN 0.865 nan 8.150 nan 0.000 0.493 452 H N 2.222 121.320 119.070 0.047 0.000 2.489 452 H HA 0.630 5.186 4.556 0.000 0.000 0.343 452 H C -2.416 172.935 175.328 0.038 0.000 1.086 452 H CA -1.560 54.514 56.048 0.043 0.000 1.198 452 H CB 1.379 31.160 29.762 0.032 0.000 1.490 452 H HN 0.547 nan 8.280 nan 0.000 0.504 453 P HA 0.269 nan 4.420 nan 0.000 0.301 453 P C -1.346 175.841 177.300 -0.189 0.000 1.348 453 P CA -0.616 62.091 63.100 -0.655 0.000 0.826 453 P CB 1.545 32.843 31.700 -0.671 0.000 0.945 454 T N -0.794 113.720 114.554 -0.065 0.000 2.903 454 T HA 0.365 4.715 4.350 0.000 0.000 0.299 454 T C 1.186 175.938 174.700 0.086 0.000 1.093 454 T CA -0.911 61.204 62.100 0.026 0.000 1.002 454 T CB 1.074 69.980 68.868 0.063 0.000 1.127 454 T HN 0.106 nan 8.240 nan 0.000 0.488 455 L N 1.567 122.861 121.223 0.118 0.000 2.191 455 L HA -0.068 4.272 4.340 0.000 0.000 0.212 455 L C 3.034 180.059 176.870 0.258 0.000 1.103 455 L CA 1.529 56.508 54.840 0.231 0.000 0.769 455 L CB -0.640 41.517 42.059 0.163 0.000 0.908 455 L HN 0.959 nan 8.230 nan 0.000 0.438 456 S N -0.468 115.342 115.700 0.184 0.000 2.440 456 S HA -0.218 4.252 4.470 0.000 0.000 0.238 456 S C 1.642 176.310 174.600 0.114 0.000 1.010 456 S CA 1.159 59.486 58.200 0.211 0.000 0.972 456 S CB -0.351 63.019 63.200 0.284 0.000 0.774 456 S HN 0.515 nan 8.310 nan 0.000 0.501 457 E N 1.347 121.568 120.200 0.035 0.000 2.204 457 E HA -0.053 4.297 4.350 0.000 0.000 0.195 457 E C 2.311 178.721 176.600 -0.316 0.000 0.990 457 E CA 0.927 57.238 56.400 -0.148 0.000 0.821 457 E CB -0.382 29.288 29.700 -0.050 0.000 0.750 457 E HN 0.791 nan 8.360 nan 0.000 0.477 458 A N 0.784 123.487 122.820 -0.196 0.000 1.969 458 A HA -0.155 4.165 4.320 0.000 0.000 0.218 458 A C 1.883 179.329 177.584 -0.230 0.000 1.169 458 A CA 0.741 52.572 52.037 -0.344 0.000 0.635 458 A CB -0.511 18.312 19.000 -0.295 0.000 0.810 458 A HN 0.315 nan 8.150 nan 0.000 0.445 459 F N 0.680 120.503 119.950 -0.212 0.000 2.113 459 F HA -0.107 4.420 4.527 0.000 0.000 0.297 459 F C 2.317 177.979 175.800 -0.230 0.000 1.103 459 F CA 1.863 59.774 58.000 -0.148 0.000 1.248 459 F CB -0.347 38.623 39.000 -0.049 0.000 0.999 459 F HN 0.210 nan 8.300 nan 0.000 0.475 460 R N 0.403 120.653 120.500 -0.417 0.000 2.080 460 R HA -0.168 4.172 4.340 0.000 0.000 0.236 460 R C 2.219 178.254 176.300 -0.442 0.000 1.137 460 R CA 1.920 57.671 56.100 -0.580 0.000 0.943 460 R CB -0.438 29.376 30.300 -0.810 0.000 0.846 460 R HN 0.288 nan 8.270 nan 0.000 0.431 461 E N 0.118 120.027 120.200 -0.485 0.000 2.077 461 E HA -0.182 4.168 4.350 0.000 0.000 0.193 461 E C 1.873 178.341 176.600 -0.221 0.000 0.989 461 E CA 1.299 57.422 56.400 -0.461 0.000 0.800 461 E CB -0.170 28.871 29.700 -1.098 0.000 0.746 461 E HN 0.485 nan 8.360 nan 0.000 0.452 462 A N 1.711 124.415 122.820 -0.192 0.000 1.969 462 A HA -0.160 4.160 4.320 0.000 0.000 0.218 462 A C 1.944 179.459 177.584 -0.116 0.000 1.169 462 A CA 1.116 53.123 52.037 -0.050 0.000 0.635 462 A CB -0.359 18.618 19.000 -0.037 0.000 0.810 462 A HN 0.153 nan 8.150 nan 0.000 0.445 463 N N -0.351 118.191 118.700 -0.263 0.000 2.216 463 N HA -0.114 4.626 4.740 0.000 0.000 0.183 463 N C 1.678 177.121 175.510 -0.111 0.000 1.017 463 N CA 1.424 54.332 53.050 -0.238 0.000 0.861 463 N CB -0.270 37.982 38.487 -0.391 0.000 0.986 463 N HN 0.426 nan 8.380 nan 0.000 0.428 464 L N 1.560 122.718 121.223 -0.107 0.000 2.046 464 L HA -0.029 4.311 4.340 0.000 0.000 0.208 464 L C 2.202 179.116 176.870 0.073 0.000 1.077 464 L CA 1.505 56.329 54.840 -0.027 0.000 0.747 464 L CB -0.873 41.145 42.059 -0.068 0.000 0.896 464 L HN 0.055 nan 8.230 nan 0.000 0.432 465 A N -0.414 122.449 122.820 0.071 0.000 1.902 465 A HA -0.118 4.202 4.320 0.000 0.000 0.217 465 A C 2.445 180.082 177.584 0.088 0.000 1.181 465 A CA 1.900 54.009 52.037 0.121 0.000 0.623 465 A CB -1.183 17.902 19.000 0.141 0.000 0.818 465 A HN 0.582 nan 8.150 nan 0.000 0.443 466 A N -1.307 121.544 122.820 0.053 0.000 1.930 466 A HA -0.019 4.301 4.320 0.000 0.000 0.217 466 A C 2.436 180.048 177.584 0.047 0.000 1.175 466 A CA 2.050 54.114 52.037 0.044 0.000 0.627 466 A CB -0.717 18.300 19.000 0.028 0.000 0.815 466 A HN 0.488 nan 8.150 nan 0.000 0.443 467 S N -1.789 113.945 115.700 0.058 0.000 2.317 467 S HA -0.024 4.446 4.470 0.000 0.000 0.212 467 S C 1.686 176.359 174.600 0.121 0.000 1.030 467 S CA 1.266 59.512 58.200 0.076 0.000 0.970 467 S CB -0.412 62.831 63.200 0.071 0.000 0.928 467 S HN 0.552 nan 8.310 nan 0.000 0.451 468 F N 1.063 121.007 119.950 -0.010 0.000 2.293 468 F HA 0.256 4.783 4.527 0.000 0.000 0.297 468 F C 1.665 177.464 175.800 -0.002 0.000 1.089 468 F CA 1.471 59.467 58.000 -0.007 0.000 1.377 468 F CB -0.007 38.988 39.000 -0.009 0.000 1.051 468 F HN 0.448 nan 8.300 nan 0.000 0.511 469 G N 0.358 109.179 108.800 0.035 0.000 2.339 469 G HA2 -0.197 3.763 3.960 0.000 0.000 0.209 469 G HA3 -0.197 3.763 3.960 0.000 0.000 0.209 469 G C 0.301 175.229 174.900 0.047 0.000 1.015 469 G CA -0.011 45.056 45.100 -0.055 0.000 0.635 469 G HN 0.371 nan 8.290 nan 0.000 0.499 470 K N 0.825 121.352 120.400 0.212 0.000 2.422 470 K HA 0.647 4.967 4.320 0.000 0.000 0.251 470 K C -0.027 176.743 176.600 0.283 0.000 0.933 470 K CA -0.068 56.368 56.287 0.248 0.000 0.798 470 K CB 2.307 34.964 32.500 0.262 0.000 1.238 470 K HN 0.427 nan 8.250 nan 0.000 0.428 471 S N 1.216 117.048 115.700 0.219 0.000 2.713 471 S HA 0.410 4.880 4.470 0.000 0.000 0.283 471 S C 1.033 175.730 174.600 0.162 0.000 1.161 471 S CA -0.765 57.549 58.200 0.190 0.000 0.999 471 S CB 0.708 64.106 63.200 0.329 0.000 1.039 471 S HN 0.619 nan 8.310 nan 0.000 0.548 472 I N 0.593 121.223 120.570 0.101 0.000 2.480 472 I HA -0.008 4.162 4.170 0.000 0.000 0.251 472 I C 1.391 177.597 176.117 0.148 0.000 1.124 472 I CA 0.507 61.854 61.300 0.077 0.000 1.444 472 I CB -0.162 37.835 38.000 -0.004 0.000 1.098 472 I HN 0.648 nan 8.210 nan 0.000 0.428 473 N N 0.005 118.869 118.700 0.273 0.000 2.268 473 N HA 0.139 4.879 4.740 0.000 0.000 0.204 473 N C -0.424 175.351 175.510 0.442 0.000 1.124 473 N CA 0.226 53.486 53.050 0.349 0.000 0.838 473 N CB 0.956 39.674 38.487 0.385 0.000 0.994 473 N HN 0.129 nan 8.380 nan 0.000 0.489 474 F N 0.000 120.064 119.950 0.189 0.000 2.286 474 F HA 0.000 4.527 4.527 0.000 0.000 0.279 474 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 474 F CB 0.000 38.821 39.000 -0.298 0.000 1.145 474 F HN 0.000 nan 8.300 nan 0.000 0.574