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_A 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 0.003 0.000 1.003 3 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 3 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 4 P HA 0.366 nan 4.420 nan 0.000 0.278 4 P C -0.533 176.770 177.300 0.004 0.000 1.238 4 P CA -0.022 63.081 63.100 0.005 0.000 0.794 4 P CB 0.977 32.681 31.700 0.006 0.000 0.955 5 I N 1.702 122.274 120.570 0.005 0.000 2.648 5 I HA 0.366 4.536 4.170 0.000 0.000 0.304 5 I C -0.024 176.096 176.117 0.004 0.000 1.009 5 I CA -0.703 60.599 61.300 0.003 0.000 1.114 5 I CB 1.915 39.916 38.000 0.001 0.000 1.293 5 I HN 0.438 nan 8.210 nan 0.000 0.449 6 D N 3.998 124.401 120.400 0.005 0.000 2.433 6 D HA 0.828 5.468 4.640 0.000 0.000 0.236 6 D C -1.005 175.299 176.300 0.006 0.000 1.026 6 D CA -0.533 53.471 54.000 0.007 0.000 0.884 6 D CB 2.184 42.989 40.800 0.010 0.000 1.384 6 D HN 0.722 nan 8.370 nan 0.000 0.477 7 A N 1.088 123.911 122.820 0.005 0.000 2.602 7 A HA 0.475 4.795 4.320 0.000 0.000 0.290 7 A C -0.380 177.207 177.584 0.005 0.000 1.114 7 A CA -0.704 51.336 52.037 0.005 0.000 0.683 7 A CB 1.442 20.435 19.000 -0.012 0.000 1.281 7 A HN 0.545 nan 8.150 nan 0.000 0.416 8 D N -0.694 119.714 120.400 0.013 0.000 2.216 8 D HA 0.187 4.827 4.640 0.000 0.000 0.208 8 D C 0.113 176.326 176.300 -0.145 0.000 0.960 8 D CA 1.575 55.571 54.000 -0.006 0.000 0.861 8 D CB 0.475 41.364 40.800 0.149 0.000 0.985 8 D HN 0.225 nan 8.370 nan 0.000 0.493 9 V N 0.761 120.582 119.914 -0.154 0.000 2.623 9 V HA 0.315 4.435 4.120 0.000 0.000 0.304 9 V C -0.466 175.557 176.094 -0.117 0.000 1.054 9 V CA -0.591 61.584 62.300 -0.209 0.000 0.882 9 V CB 2.248 33.867 31.823 -0.341 0.000 1.002 9 V HN -0.156 nan 8.190 nan 0.000 0.424 10 T N 4.152 118.654 114.554 -0.086 0.000 2.815 10 T HA 0.502 4.852 4.350 0.000 0.000 0.289 10 T C -0.359 174.314 174.700 -0.044 0.000 1.000 10 T CA -0.354 61.714 62.100 -0.052 0.000 0.958 10 T CB 1.492 70.347 68.868 -0.022 0.000 0.944 10 T HN 0.346 nan 8.240 nan 0.000 0.442 11 V N 5.513 125.400 119.914 -0.046 0.000 2.383 11 V HA 0.416 4.536 4.120 0.000 0.000 0.275 11 V C 0.156 176.254 176.094 0.007 0.000 1.036 11 V CA -0.704 61.580 62.300 -0.027 0.000 0.889 11 V CB 0.883 32.682 31.823 -0.039 0.000 0.985 11 V HN 0.800 nan 8.190 nan 0.000 0.459 12 I N 5.027 125.606 120.570 0.016 0.000 2.291 12 I HA 0.691 4.861 4.170 0.000 0.000 0.290 12 I C 0.732 176.866 176.117 0.028 0.000 1.050 12 I CA 0.088 61.401 61.300 0.021 0.000 1.245 12 I CB 0.953 38.963 38.000 0.017 0.000 1.405 12 I HN 0.877 nan 8.210 nan 0.000 0.478 13 G N 3.815 112.637 108.800 0.037 0.000 2.885 13 G HA2 -0.091 3.869 3.960 0.000 0.000 0.685 13 G HA3 -0.091 3.869 3.960 0.000 0.000 0.685 13 G C -0.118 174.833 174.900 0.085 0.000 1.216 13 G CA -0.272 44.854 45.100 0.044 0.000 0.790 13 G HN 0.709 nan 8.290 nan 0.000 0.631 14 S N 0.954 116.706 115.700 0.086 0.000 2.651 14 S HA 0.616 5.086 4.470 0.000 0.000 0.246 14 S C 1.240 175.918 174.600 0.131 0.000 1.039 14 S CA 0.744 59.028 58.200 0.140 0.000 1.013 14 S CB 0.556 63.798 63.200 0.070 0.000 0.861 14 S HN 1.919 nan 8.310 nan 0.000 0.485 15 G N 2.306 111.172 108.800 0.110 0.000 2.553 15 G HA2 0.434 4.394 3.960 0.000 0.000 0.278 15 G HA3 0.434 4.394 3.960 0.000 0.000 0.278 15 G C -1.599 173.438 174.900 0.227 0.000 1.349 15 G CA -1.562 43.609 45.100 0.117 0.000 1.037 15 G HN 0.168 nan 8.290 nan 0.000 0.508 16 P HA -0.178 nan 4.420 nan 0.000 0.217 16 P C 2.029 179.288 177.300 -0.069 0.000 1.158 16 P CA 2.197 65.360 63.100 0.106 0.000 0.887 16 P CB -0.065 31.672 31.700 0.061 0.000 0.792 17 G N -0.788 107.994 108.800 -0.030 0.000 2.453 17 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 17 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 17 G C 1.829 176.687 174.900 -0.071 0.000 1.201 17 G CA 1.042 46.098 45.100 -0.072 0.000 0.784 17 G HN 0.379 nan 8.290 nan 0.000 0.545 18 G N 0.345 109.150 108.800 0.009 0.000 2.421 18 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 18 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 18 G C 1.740 176.715 174.900 0.126 0.000 1.171 18 G CA 1.427 46.557 45.100 0.051 0.000 0.775 18 G HN 0.638 nan 8.290 nan 0.000 0.543 19 Y N 0.782 121.151 120.300 0.115 0.000 2.293 19 Y HA 0.070 4.620 4.550 0.000 0.000 0.291 19 Y C 2.397 178.422 175.900 0.208 0.000 1.137 19 Y CA 1.117 59.372 58.100 0.258 0.000 1.202 19 Y CB -0.598 37.914 38.460 0.086 0.000 0.990 19 Y HN 0.013 nan 8.280 nan 0.000 0.537 20 V N 1.326 120.874 119.914 -0.611 0.000 2.379 20 V HA -0.226 3.894 4.120 0.000 0.000 0.245 20 V C 2.879 178.865 176.094 -0.181 0.000 1.044 20 V CA 1.724 63.721 62.300 -0.505 0.000 1.036 20 V CB -1.405 30.103 31.823 -0.525 0.000 0.664 20 V HN 0.632 nan 8.190 nan 0.000 0.453 21 A N 0.114 122.848 122.820 -0.144 0.000 1.902 21 A HA -0.151 4.169 4.320 0.000 0.000 0.217 21 A C 2.436 179.978 177.584 -0.070 0.000 1.181 21 A CA 2.184 54.156 52.037 -0.110 0.000 0.623 21 A CB -0.826 18.101 19.000 -0.122 0.000 0.818 21 A HN 0.562 nan 8.150 nan 0.000 0.443 22 A N -0.075 122.721 122.820 -0.040 0.000 1.883 22 A HA -0.117 4.203 4.320 0.000 0.000 0.217 22 A C 2.158 179.709 177.584 -0.056 0.000 1.186 22 A CA 1.617 53.603 52.037 -0.084 0.000 0.624 22 A CB -0.636 18.256 19.000 -0.180 0.000 0.822 22 A HN 0.501 nan 8.150 nan 0.000 0.444 23 I N -0.852 119.745 120.570 0.046 0.000 2.142 23 I HA -0.262 3.908 4.170 0.000 0.000 0.240 23 I C 2.566 178.702 176.117 0.032 0.000 1.078 23 I CA 1.916 63.265 61.300 0.082 0.000 1.343 23 I CB -0.215 37.886 38.000 0.169 0.000 1.046 23 I HN 0.269 nan 8.210 nan 0.000 0.405 24 K N 1.486 121.889 120.400 0.006 0.000 2.032 24 K HA -0.171 4.149 4.320 0.000 0.000 0.209 24 K C 2.034 178.656 176.600 0.036 0.000 1.048 24 K CA 1.879 58.167 56.287 0.003 0.000 0.927 24 K CB -0.477 32.007 32.500 -0.026 0.000 0.712 24 K HN 0.307 nan 8.250 nan 0.000 0.441 25 A N 0.365 123.216 122.820 0.051 0.000 1.902 25 A HA -0.074 4.246 4.320 0.000 0.000 0.217 25 A C 2.368 180.054 177.584 0.169 0.000 1.181 25 A CA 2.122 54.264 52.037 0.175 0.000 0.623 25 A CB -1.084 17.961 19.000 0.075 0.000 0.818 25 A HN 0.436 nan 8.150 nan 0.000 0.443 26 A N -0.657 122.202 122.820 0.065 0.000 1.902 26 A HA -0.215 4.106 4.320 0.000 0.000 0.217 26 A C 2.095 179.687 177.584 0.014 0.000 1.181 26 A CA 1.635 53.694 52.037 0.036 0.000 0.623 26 A CB -0.606 18.393 19.000 -0.001 0.000 0.818 26 A HN 0.652 nan 8.150 nan 0.000 0.443 27 Q N -0.565 119.243 119.800 0.013 0.000 2.226 27 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 27 Q C 1.655 177.631 176.000 -0.039 0.000 0.975 27 Q CA 0.977 56.777 55.803 -0.005 0.000 0.866 27 Q CB -0.259 28.482 28.738 0.005 0.000 0.915 27 Q HN 0.656 nan 8.270 nan 0.000 0.440 28 L N -1.057 120.135 121.223 -0.051 0.000 2.554 28 L HA 0.078 4.418 4.340 0.000 0.000 0.226 28 L C 1.175 177.873 176.870 -0.287 0.000 1.137 28 L CA 0.564 55.316 54.840 -0.145 0.000 0.863 28 L CB 0.078 42.059 42.059 -0.131 0.000 0.985 28 L HN 0.456 nan 8.230 nan 0.000 0.451 29 G N -0.995 107.683 108.800 -0.204 0.000 2.184 29 G HA2 -0.250 3.710 3.960 0.000 0.000 0.206 29 G HA3 -0.250 3.710 3.960 0.000 0.000 0.206 29 G C 0.069 174.855 174.900 -0.190 0.000 0.995 29 G CA -0.664 44.307 45.100 -0.215 0.000 0.651 29 G HN 0.088 nan 8.290 nan 0.000 0.511 30 F N 1.630 121.559 119.950 -0.036 0.000 2.443 30 F HA 0.476 5.003 4.527 0.000 0.000 0.353 30 F C 1.040 176.814 175.800 -0.042 0.000 1.101 30 F CA -0.462 57.514 58.000 -0.039 0.000 1.226 30 F CB 1.055 40.023 39.000 -0.052 0.000 1.140 30 F HN 0.013 nan 8.300 nan 0.000 0.557 31 K N 2.483 122.989 120.400 0.176 0.000 2.378 31 K HA 0.213 4.533 4.320 0.000 0.000 0.288 31 K C -0.813 175.817 176.600 0.050 0.000 1.057 31 K CA 0.087 56.419 56.287 0.075 0.000 0.971 31 K CB 0.130 32.661 32.500 0.052 0.000 0.975 31 K HN 0.708 nan 8.250 nan 0.000 0.475 32 T N 2.949 117.506 114.554 0.006 0.000 2.841 32 T HA 0.384 4.734 4.350 0.000 0.000 0.283 32 T C -0.983 173.663 174.700 -0.090 0.000 1.000 32 T CA -0.709 61.363 62.100 -0.048 0.000 0.977 32 T CB 1.745 70.574 68.868 -0.065 0.000 0.979 32 T HN 0.272 nan 8.240 nan 0.000 0.446 33 V N 1.826 121.686 119.914 -0.091 0.000 2.604 33 V HA 0.571 4.691 4.120 0.000 0.000 0.305 33 V C -0.470 175.568 176.094 -0.095 0.000 1.043 33 V CA -0.826 61.425 62.300 -0.083 0.000 0.888 33 V CB 1.839 33.641 31.823 -0.036 0.000 0.995 33 V HN 1.106 nan 8.190 nan 0.000 0.429 34 C N 7.014 126.256 119.300 -0.098 0.000 2.340 34 C HA 0.715 5.175 4.460 0.000 0.000 0.323 34 C C -0.399 174.654 174.990 0.105 0.000 1.260 34 C CA -0.506 58.490 59.018 -0.036 0.000 1.464 34 C CB -0.420 27.245 27.740 -0.126 0.000 2.156 34 C HN 0.806 nan 8.230 nan 0.000 0.476 35 I N 4.876 125.504 120.570 0.097 0.000 2.354 35 I HA 0.507 4.677 4.170 0.000 0.000 0.292 35 I C -0.361 175.826 176.117 0.118 0.000 0.989 35 I CA 0.151 61.523 61.300 0.120 0.000 1.188 35 I CB 1.529 39.568 38.000 0.064 0.000 1.342 35 I HN 0.606 nan 8.210 nan 0.000 0.457 36 E N 5.541 125.838 120.200 0.162 0.000 2.275 36 E HA 0.272 4.622 4.350 0.000 0.000 0.270 36 E C -0.061 176.595 176.600 0.092 0.000 0.882 36 E CA -0.797 55.669 56.400 0.110 0.000 0.758 36 E CB 1.541 31.317 29.700 0.127 0.000 1.195 36 E HN 0.565 nan 8.360 nan 0.000 0.419 37 K N 2.400 122.811 120.400 0.018 0.000 2.262 37 K HA 0.186 4.506 4.320 0.000 0.000 0.200 37 K C 0.170 176.800 176.600 0.050 0.000 1.049 37 K CA 0.068 56.376 56.287 0.035 0.000 0.979 37 K CB 0.025 32.513 32.500 -0.021 0.000 0.773 37 K HN 0.194 nan 8.250 nan 0.000 0.474 38 N N 2.010 120.724 118.700 0.023 0.000 2.381 38 N HA 0.017 4.757 4.740 0.000 0.000 0.254 38 N C 0.438 175.971 175.510 0.039 0.000 1.264 38 N CA -0.165 52.895 53.050 0.018 0.000 0.942 38 N CB 0.745 39.223 38.487 -0.016 0.000 1.190 38 N HN 0.174 nan 8.380 nan 0.000 0.495 39 E N -0.843 119.373 120.200 0.026 0.000 2.268 39 E HA -0.062 4.288 4.350 0.000 0.000 0.195 39 E C 0.163 176.781 176.600 0.030 0.000 0.995 39 E CA 0.808 57.226 56.400 0.031 0.000 0.836 39 E CB 0.129 29.839 29.700 0.016 0.000 0.763 39 E HN 0.711 nan 8.360 nan 0.000 0.491 40 T N -2.468 112.087 114.554 0.002 0.000 2.907 40 T HA 0.577 4.928 4.350 0.000 0.000 0.290 40 T C -0.127 174.528 174.700 -0.074 0.000 1.066 40 T CA -0.961 61.119 62.100 -0.034 0.000 1.012 40 T CB 1.433 70.269 68.868 -0.054 0.000 1.184 40 T HN -0.124 nan 8.240 nan 0.000 0.522 41 L N 0.318 121.445 121.223 -0.160 0.000 2.400 41 L HA 0.661 5.001 4.340 0.000 0.000 0.264 41 L C 1.606 178.341 176.870 -0.225 0.000 1.061 41 L CA -0.174 54.521 54.840 -0.241 0.000 0.799 41 L CB 0.939 42.727 42.059 -0.451 0.000 1.240 41 L HN 1.195 nan 8.230 nan 0.000 0.461 42 G N -0.308 108.365 108.800 -0.213 0.000 2.201 42 G HA2 -0.030 3.930 3.960 0.000 0.000 0.212 42 G HA3 -0.030 3.930 3.960 0.000 0.000 0.212 42 G C 0.626 175.491 174.900 -0.058 0.000 0.994 42 G CA 0.019 45.015 45.100 -0.173 0.000 0.644 42 G HN 1.348 nan 8.290 nan 0.000 0.508 43 G N -0.537 108.237 108.800 -0.044 0.000 2.578 43 G HA2 -0.130 3.830 3.960 0.000 0.000 0.284 43 G HA3 -0.130 3.830 3.960 0.000 0.000 0.284 43 G C 1.171 176.052 174.900 -0.032 0.000 1.283 43 G CA 1.496 46.580 45.100 -0.027 0.000 0.944 43 G HN 1.318 nan 8.290 nan 0.000 0.558 44 T N -0.288 114.252 114.554 -0.024 0.000 2.652 44 T HA -0.249 4.101 4.350 0.000 0.000 0.267 44 T C 2.517 177.209 174.700 -0.012 0.000 1.039 44 T CA 2.868 64.956 62.100 -0.021 0.000 1.153 44 T CB -0.912 67.949 68.868 -0.012 0.000 0.863 44 T HN 1.195 nan 8.240 nan 0.000 0.428 45 C N 1.331 120.631 119.300 -0.000 0.000 2.349 45 C HA -0.160 4.300 4.460 0.000 0.000 0.274 45 C C 2.559 177.539 174.990 -0.017 0.000 1.178 45 C CA 1.098 60.117 59.018 0.002 0.000 1.769 45 C CB -1.470 26.286 27.740 0.027 0.000 2.047 45 C HN 0.476 nan 8.230 nan 0.000 0.448 46 L N 1.403 122.609 121.223 -0.028 0.000 2.072 46 L HA -0.016 4.324 4.340 0.000 0.000 0.205 46 L C 2.582 179.420 176.870 -0.053 0.000 1.079 46 L CA 1.931 56.739 54.840 -0.054 0.000 0.752 46 L CB -0.763 41.240 42.059 -0.094 0.000 0.906 46 L HN 0.496 nan 8.230 nan 0.000 0.436 47 N N -0.690 117.981 118.700 -0.048 0.000 2.278 47 N HA 0.002 4.742 4.740 0.000 0.000 0.181 47 N C 0.984 176.477 175.510 -0.027 0.000 1.023 47 N CA 1.651 54.676 53.050 -0.042 0.000 0.862 47 N CB 0.549 39.008 38.487 -0.045 0.000 1.003 47 N HN 0.307 nan 8.380 nan 0.000 0.431 48 V N -2.935 116.967 119.914 -0.021 0.000 2.872 48 V HA 0.678 4.798 4.120 0.000 0.000 0.367 48 V C 0.381 176.476 176.094 0.001 0.000 1.343 48 V CA -0.267 62.029 62.300 -0.007 0.000 1.219 48 V CB 0.543 32.362 31.823 -0.007 0.000 1.308 48 V HN 0.165 nan 8.190 nan 0.000 0.610 49 G N -0.424 108.372 108.800 -0.006 0.000 3.420 49 G HA2 0.125 4.085 3.960 0.000 0.000 0.183 49 G HA3 0.125 4.085 3.960 0.000 0.000 0.183 49 G C 1.068 175.958 174.900 -0.015 0.000 1.315 49 G CA 0.620 45.720 45.100 0.000 0.000 0.958 49 G HN 0.377 nan 8.290 nan 0.000 0.745 50 C N 0.764 120.049 119.300 -0.024 0.000 2.398 50 C HA -0.079 4.381 4.460 0.000 0.000 0.276 50 C C 2.729 177.659 174.990 -0.100 0.000 1.222 50 C CA 1.599 60.577 59.018 -0.066 0.000 1.746 50 C CB -1.227 26.483 27.740 -0.050 0.000 2.039 50 C HN 0.368 nan 8.230 nan 0.000 0.470 51 I N 2.778 123.305 120.570 -0.072 0.000 2.113 51 I HA -0.052 4.118 4.170 0.000 0.000 0.238 51 I C 0.124 176.200 176.117 -0.068 0.000 1.070 51 I CA 1.674 62.929 61.300 -0.075 0.000 1.332 51 I CB -2.943 35.021 38.000 -0.060 0.000 1.044 51 I HN 0.332 nan 8.210 nan 0.000 0.402 52 P HA -0.089 nan 4.420 nan 0.000 0.217 52 P C 1.872 179.145 177.300 -0.045 0.000 1.151 52 P CA 1.905 64.981 63.100 -0.039 0.000 0.828 52 P CB -0.089 31.600 31.700 -0.020 0.000 0.788 53 S N 0.135 115.810 115.700 -0.041 0.000 2.368 53 S HA -0.129 4.341 4.470 0.000 0.000 0.225 53 S C 2.054 176.612 174.600 -0.070 0.000 1.030 53 S CA 1.149 59.326 58.200 -0.038 0.000 0.999 53 S CB -0.895 62.302 63.200 -0.005 0.000 0.844 53 S HN -0.014 nan 8.310 nan 0.000 0.459 54 K N 1.973 122.303 120.400 -0.117 0.000 2.097 54 K HA 0.307 4.627 4.320 0.000 0.000 0.205 54 K C 2.361 178.907 176.600 -0.091 0.000 1.050 54 K CA 1.085 57.282 56.287 -0.150 0.000 0.938 54 K CB -0.911 31.431 32.500 -0.264 0.000 0.718 54 K HN 0.485 nan 8.250 nan 0.000 0.442 55 A N 0.681 123.456 122.820 -0.076 0.000 1.883 55 A HA -0.156 4.164 4.320 0.000 0.000 0.217 55 A C 2.080 179.629 177.584 -0.057 0.000 1.186 55 A CA 1.431 53.438 52.037 -0.050 0.000 0.624 55 A CB -0.703 18.271 19.000 -0.044 0.000 0.822 55 A HN 0.209 nan 8.150 nan 0.000 0.444 56 L N -0.923 120.248 121.223 -0.087 0.000 2.093 56 L HA -0.138 4.203 4.340 0.000 0.000 0.208 56 L C 2.590 179.384 176.870 -0.126 0.000 1.085 56 L CA 0.869 55.625 54.840 -0.140 0.000 0.755 56 L CB -0.557 41.380 42.059 -0.205 0.000 0.904 56 L HN 0.368 nan 8.230 nan 0.000 0.435 57 L N -0.028 121.146 121.223 -0.082 0.000 2.046 57 L HA -0.253 4.087 4.340 0.000 0.000 0.208 57 L C 2.386 179.233 176.870 -0.038 0.000 1.077 57 L CA 1.476 56.294 54.840 -0.036 0.000 0.747 57 L CB -0.456 41.611 42.059 0.013 0.000 0.896 57 L HN 0.361 nan 8.230 nan 0.000 0.432 58 N N -0.056 118.611 118.700 -0.055 0.000 2.106 58 N HA -0.175 4.565 4.740 0.000 0.000 0.188 58 N C 1.600 177.065 175.510 -0.076 0.000 1.029 58 N CA 1.450 54.441 53.050 -0.099 0.000 0.848 58 N CB -0.035 38.437 38.487 -0.024 0.000 1.007 58 N HN 0.183 nan 8.380 nan 0.000 0.423 59 N N -0.183 118.529 118.700 0.020 0.000 2.142 59 N HA -0.117 4.623 4.740 0.000 0.000 0.186 59 N C 1.751 177.296 175.510 0.059 0.000 1.023 59 N CA 1.444 54.547 53.050 0.088 0.000 0.852 59 N CB -0.711 37.790 38.487 0.024 0.000 0.998 59 N HN 0.457 nan 8.380 nan 0.000 0.424 60 S N 0.016 115.706 115.700 -0.018 0.000 2.402 60 S HA -0.163 4.307 4.470 0.000 0.000 0.229 60 S C 1.911 176.572 174.600 0.101 0.000 1.021 60 S CA 1.121 59.324 58.200 0.006 0.000 0.974 60 S CB -0.494 62.639 63.200 -0.112 0.000 0.800 60 S HN 0.488 nan 8.310 nan 0.000 0.484 61 H N 0.453 119.486 119.070 -0.061 0.000 2.357 61 H HA 0.003 4.559 4.556 0.000 0.000 0.301 61 H C 1.656 176.923 175.328 -0.101 0.000 1.082 61 H CA 1.817 57.799 56.048 -0.109 0.000 1.342 61 H CB -0.633 28.944 29.762 -0.309 0.000 1.389 61 H HN 0.414 nan 8.280 nan 0.000 0.511 62 Y N -0.669 119.530 120.300 -0.168 0.000 2.224 62 Y HA -0.193 4.357 4.550 0.000 0.000 0.289 62 Y C 2.438 178.180 175.900 -0.264 0.000 1.146 62 Y CA 1.305 59.243 58.100 -0.271 0.000 1.182 62 Y CB -1.238 37.166 38.460 -0.093 0.000 0.983 62 Y HN 0.352 nan 8.280 nan 0.000 0.524 63 Y N 0.101 120.374 120.300 -0.045 0.000 2.097 63 Y HA -0.336 4.215 4.550 0.000 0.000 0.282 63 Y C 2.854 178.726 175.900 -0.047 0.000 1.152 63 Y CA 2.272 60.330 58.100 -0.069 0.000 1.136 63 Y CB -1.138 37.283 38.460 -0.064 0.000 0.975 63 Y HN 0.350 nan 8.280 nan 0.000 0.498 64 H N -0.788 118.130 119.070 -0.253 0.000 2.319 64 H HA -0.194 4.362 4.556 0.000 0.000 0.297 64 H C 1.929 177.051 175.328 -0.344 0.000 1.097 64 H CA 1.610 57.490 56.048 -0.280 0.000 1.285 64 H CB 0.078 29.767 29.762 -0.121 0.000 1.368 64 H HN 0.299 nan 8.280 nan 0.000 0.495 65 M N 0.464 119.742 119.600 -0.535 0.000 2.159 65 M HA -0.085 4.395 4.480 0.000 0.000 0.263 65 M C 2.648 178.524 176.300 -0.706 0.000 1.063 65 M CA 1.242 56.169 55.300 -0.621 0.000 1.110 65 M CB -1.126 31.125 32.600 -0.583 0.000 1.374 65 M HN 0.446 nan 8.290 nan 0.000 0.411 66 A N -1.122 121.223 122.820 -0.791 0.000 1.855 66 A HA -0.157 4.163 4.320 0.000 0.000 0.213 66 A C 2.072 179.457 177.584 -0.332 0.000 1.195 66 A CA 1.744 53.369 52.037 -0.687 0.000 0.610 66 A CB -1.014 17.656 19.000 -0.549 0.000 0.837 66 A HN 0.534 nan 8.150 nan 0.000 0.444 67 H N -0.100 118.676 119.070 -0.491 0.000 2.389 67 H HA 0.126 4.682 4.556 0.000 0.000 0.299 67 H C 1.532 176.718 175.328 -0.236 0.000 1.081 67 H CA 1.158 56.956 56.048 -0.417 0.000 1.345 67 H CB -0.547 28.722 29.762 -0.821 0.000 1.393 67 H HN 0.439 nan 8.280 nan 0.000 0.520 68 G N -1.269 107.397 108.800 -0.224 0.000 2.514 68 G HA2 0.049 4.009 3.960 0.000 0.000 0.245 68 G HA3 0.049 4.009 3.960 0.000 0.000 0.245 68 G C 1.030 175.840 174.900 -0.149 0.000 1.488 68 G CA 0.500 45.504 45.100 -0.159 0.000 1.063 68 G HN 0.502 nan 8.290 nan 0.000 0.557 69 T N -3.037 111.461 114.554 -0.093 0.000 3.065 69 T HA 0.060 4.410 4.350 0.000 0.000 0.252 69 T C 1.500 176.190 174.700 -0.017 0.000 1.099 69 T CA 1.178 63.248 62.100 -0.049 0.000 1.063 69 T CB 0.138 68.993 68.868 -0.023 0.000 0.948 69 T HN 0.441 nan 8.240 nan 0.000 0.506 70 D N 0.717 121.092 120.400 -0.041 0.000 2.087 70 D HA -0.131 4.509 4.640 0.000 0.000 0.192 70 D C 1.500 177.916 176.300 0.194 0.000 0.993 70 D CA 1.181 55.207 54.000 0.043 0.000 0.828 70 D CB -0.257 40.540 40.800 -0.005 0.000 0.968 70 D HN 0.258 nan 8.370 nan 0.000 0.448 71 F N 0.856 120.753 119.950 -0.088 0.000 2.171 71 F HA 0.034 4.561 4.527 0.000 0.000 0.300 71 F C 2.471 178.240 175.800 -0.051 0.000 1.090 71 F CA 0.869 58.831 58.000 -0.064 0.000 1.293 71 F CB -1.191 37.768 39.000 -0.067 0.000 1.013 71 F HN 0.051 nan 8.300 nan 0.000 0.486 72 A N -0.111 122.792 122.820 0.139 0.000 1.940 72 A HA -0.226 4.094 4.320 0.000 0.000 0.219 72 A C 2.351 179.953 177.584 0.030 0.000 1.176 72 A CA 2.192 54.263 52.037 0.056 0.000 0.631 72 A CB -1.210 17.801 19.000 0.020 0.000 0.814 72 A HN 0.410 nan 8.150 nan 0.000 0.446 73 S N -0.738 114.982 115.700 0.033 0.000 2.507 73 S HA -0.052 4.418 4.470 0.000 0.000 0.235 73 S C 1.495 176.095 174.600 0.001 0.000 0.988 73 S CA 0.956 59.166 58.200 0.016 0.000 0.944 73 S CB -0.275 62.938 63.200 0.022 0.000 0.762 73 S HN 0.618 nan 8.310 nan 0.000 0.526 74 R N 0.325 120.816 120.500 -0.015 0.000 2.432 74 R HA 0.344 4.684 4.340 0.000 0.000 0.260 74 R C 1.233 177.490 176.300 -0.072 0.000 0.935 74 R CA 0.331 56.395 56.100 -0.060 0.000 1.080 74 R CB 0.254 30.476 30.300 -0.130 0.000 1.155 74 R HN 0.504 nan 8.270 nan 0.000 0.531 75 G N 1.583 110.358 108.800 -0.042 0.000 2.136 75 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 75 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 75 G C 0.108 174.979 174.900 -0.047 0.000 0.989 75 G CA -0.264 44.812 45.100 -0.038 0.000 0.682 75 G HN 0.286 nan 8.290 nan 0.000 0.522 76 I N 1.476 122.016 120.570 -0.050 0.000 2.316 76 I HA 0.272 4.442 4.170 0.000 0.000 0.286 76 I C 0.237 176.380 176.117 0.042 0.000 1.107 76 I CA -0.364 60.912 61.300 -0.039 0.000 1.219 76 I CB 0.685 38.594 38.000 -0.151 0.000 1.455 76 I HN 0.115 nan 8.210 nan 0.000 0.498 77 E N 6.019 126.233 120.200 0.024 0.000 2.194 77 E HA 0.462 4.812 4.350 0.000 0.000 0.284 77 E C -0.674 175.948 176.600 0.037 0.000 1.035 77 E CA -0.395 56.023 56.400 0.030 0.000 0.836 77 E CB 1.424 31.132 29.700 0.012 0.000 1.070 77 E HN 0.400 nan 8.360 nan 0.000 0.401 78 M N 1.603 121.227 119.600 0.041 0.000 2.456 78 M HA 0.154 4.634 4.480 0.000 0.000 0.324 78 M C 0.964 177.278 176.300 0.024 0.000 1.124 78 M CA -0.219 55.104 55.300 0.038 0.000 0.959 78 M CB 1.990 34.618 32.600 0.048 0.000 1.692 78 M HN 0.555 nan 8.290 nan 0.000 0.444 79 S N 0.884 116.599 115.700 0.025 0.000 2.380 79 S HA -0.075 4.395 4.470 0.000 0.000 0.213 79 S C 0.490 175.105 174.600 0.025 0.000 1.037 79 S CA 0.850 59.063 58.200 0.021 0.000 1.034 79 S CB -0.248 62.965 63.200 0.022 0.000 1.022 79 S HN 0.777 nan 8.310 nan 0.000 0.418 80 E N 0.732 120.953 120.200 0.036 0.000 2.409 80 E HA 0.430 4.780 4.350 0.000 0.000 0.259 80 E C -1.681 174.963 176.600 0.074 0.000 0.932 80 E CA -0.590 55.842 56.400 0.052 0.000 0.809 80 E CB 1.745 31.475 29.700 0.049 0.000 1.341 80 E HN 0.225 nan 8.360 nan 0.000 0.405 81 V N 4.837 124.810 119.914 0.098 0.000 2.508 81 V HA 0.292 4.412 4.120 0.000 0.000 0.281 81 V C 0.515 176.719 176.094 0.183 0.000 1.041 81 V CA 0.090 62.465 62.300 0.124 0.000 1.016 81 V CB 0.786 32.670 31.823 0.100 0.000 0.984 81 V HN 0.600 nan 8.190 nan 0.000 0.478 82 R N 3.700 124.294 120.500 0.157 0.000 2.750 82 R HA 0.641 4.982 4.340 0.000 0.000 0.281 82 R C -1.443 174.925 176.300 0.113 0.000 0.972 82 R CA -1.015 55.165 56.100 0.132 0.000 0.912 82 R CB 1.759 32.100 30.300 0.068 0.000 1.187 82 R HN 0.577 nan 8.270 nan 0.000 0.464 83 L N 3.761 124.982 121.223 -0.003 0.000 2.257 83 L HA 0.363 4.703 4.340 0.000 0.000 0.290 83 L C -0.904 175.895 176.870 -0.118 0.000 1.044 83 L CA -0.137 54.586 54.840 -0.196 0.000 0.810 83 L CB 1.003 42.773 42.059 -0.482 0.000 1.193 83 L HN 0.531 nan 8.230 nan 0.000 0.425 84 N N 4.712 123.357 118.700 -0.092 0.000 2.817 84 N HA 0.043 4.783 4.740 0.000 0.000 0.234 84 N C 0.765 176.232 175.510 -0.071 0.000 1.066 84 N CA -0.317 52.698 53.050 -0.058 0.000 0.926 84 N CB 0.477 38.945 38.487 -0.031 0.000 1.176 84 N HN 0.768 nan 8.380 nan 0.000 0.506 85 L N 2.764 123.945 121.223 -0.071 0.000 2.079 85 L HA -0.120 4.220 4.340 0.000 0.000 0.210 85 L C 1.171 178.027 176.870 -0.023 0.000 1.081 85 L CA 1.851 56.661 54.840 -0.050 0.000 0.752 85 L CB -0.190 41.869 42.059 0.001 0.000 0.896 85 L HN 0.399 nan 8.230 nan 0.000 0.433 86 D N -0.544 119.846 120.400 -0.017 0.000 2.097 86 D HA -0.212 4.428 4.640 0.000 0.000 0.195 86 D C 2.128 178.420 176.300 -0.014 0.000 0.989 86 D CA 1.343 55.338 54.000 -0.009 0.000 0.827 86 D CB -0.103 40.692 40.800 -0.008 0.000 0.966 86 D HN 0.218 nan 8.370 nan 0.000 0.456 87 K N 0.754 121.142 120.400 -0.020 0.000 2.057 87 K HA -0.061 4.259 4.320 0.000 0.000 0.207 87 K C 2.034 178.620 176.600 -0.024 0.000 1.049 87 K CA 0.963 57.238 56.287 -0.019 0.000 0.931 87 K CB -0.497 31.993 32.500 -0.017 0.000 0.714 87 K HN 0.124 nan 8.250 nan 0.000 0.440 88 M N -0.558 119.018 119.600 -0.039 0.000 2.159 88 M HA -0.115 4.365 4.480 0.000 0.000 0.263 88 M C 1.539 177.813 176.300 -0.042 0.000 1.063 88 M CA 1.413 56.683 55.300 -0.050 0.000 1.110 88 M CB 0.016 32.560 32.600 -0.093 0.000 1.374 88 M HN 0.156 nan 8.290 nan 0.000 0.411 89 M N -0.304 119.278 119.600 -0.030 0.000 2.319 89 M HA -0.153 4.327 4.480 0.000 0.000 0.265 89 M C 1.941 178.233 176.300 -0.012 0.000 1.068 89 M CA 1.462 56.754 55.300 -0.014 0.000 1.118 89 M CB -1.247 31.360 32.600 0.012 0.000 1.395 89 M HN 0.456 nan 8.290 nan 0.000 0.435 90 E N -0.017 120.176 120.200 -0.013 0.000 2.072 90 E HA -0.226 4.124 4.350 0.000 0.000 0.191 90 E C 2.060 178.652 176.600 -0.014 0.000 0.985 90 E CA 0.936 57.330 56.400 -0.011 0.000 0.801 90 E CB 0.043 29.737 29.700 -0.011 0.000 0.750 90 E HN 0.346 nan 8.360 nan 0.000 0.452 91 Q N 1.583 121.374 119.800 -0.015 0.000 2.084 91 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 91 Q C 2.086 178.076 176.000 -0.016 0.000 0.978 91 Q CA 1.800 57.596 55.803 -0.012 0.000 0.844 91 Q CB -0.253 28.481 28.738 -0.007 0.000 0.898 91 Q HN 0.227 nan 8.270 nan 0.000 0.426 92 K N -0.353 120.034 120.400 -0.021 0.000 2.032 92 K HA -0.096 4.224 4.320 0.000 0.000 0.209 92 K C 2.132 178.718 176.600 -0.024 0.000 1.048 92 K CA 1.657 57.928 56.287 -0.026 0.000 0.927 92 K CB -0.037 32.445 32.500 -0.031 0.000 0.712 92 K HN 0.077 nan 8.250 nan 0.000 0.441 93 S N 0.193 115.882 115.700 -0.019 0.000 2.383 93 S HA -0.079 4.391 4.470 0.000 0.000 0.227 93 S C 1.821 176.408 174.600 -0.022 0.000 1.026 93 S CA 1.605 59.794 58.200 -0.018 0.000 0.981 93 S CB -0.233 62.960 63.200 -0.013 0.000 0.818 93 S HN 0.455 nan 8.310 nan 0.000 0.472 94 T N 2.173 116.715 114.554 -0.020 0.000 2.788 94 T HA -0.031 4.319 4.350 0.000 0.000 0.268 94 T C 2.055 176.739 174.700 -0.028 0.000 1.044 94 T CA 1.179 63.266 62.100 -0.022 0.000 1.139 94 T CB -0.356 68.502 68.868 -0.018 0.000 0.867 94 T HN 0.453 nan 8.240 nan 0.000 0.454 95 A N 0.864 123.667 122.820 -0.029 0.000 1.872 95 A HA 0.003 4.323 4.320 0.000 0.000 0.214 95 A C 2.552 180.110 177.584 -0.044 0.000 1.187 95 A CA 1.119 53.135 52.037 -0.035 0.000 0.614 95 A CB -0.909 18.072 19.000 -0.032 0.000 0.826 95 A HN 0.344 nan 8.150 nan 0.000 0.442 96 V N 0.428 120.316 119.914 -0.043 0.000 2.392 96 V HA -0.275 3.845 4.120 0.000 0.000 0.249 96 V C 2.534 178.594 176.094 -0.056 0.000 1.059 96 V CA 2.415 64.685 62.300 -0.050 0.000 1.051 96 V CB -0.658 31.140 31.823 -0.042 0.000 0.658 96 V HN 0.661 nan 8.190 nan 0.000 0.455 97 K N 0.088 120.461 120.400 -0.044 0.000 2.057 97 K HA -0.119 4.201 4.320 0.000 0.000 0.206 97 K C 2.254 178.824 176.600 -0.049 0.000 1.050 97 K CA 1.356 57.617 56.287 -0.042 0.000 0.935 97 K CB -0.292 32.191 32.500 -0.029 0.000 0.715 97 K HN 0.412 nan 8.250 nan 0.000 0.439 98 A N 1.480 124.270 122.820 -0.049 0.000 1.858 98 A HA -0.148 4.172 4.320 0.000 0.000 0.216 98 A C 2.132 179.672 177.584 -0.074 0.000 1.190 98 A CA 1.378 53.381 52.037 -0.056 0.000 0.617 98 A CB -0.721 18.248 19.000 -0.052 0.000 0.827 98 A HN 0.314 nan 8.150 nan 0.000 0.443 99 L N -0.050 121.124 121.223 -0.081 0.000 2.083 99 L HA -0.168 4.172 4.340 0.000 0.000 0.209 99 L C 3.001 179.777 176.870 -0.156 0.000 1.083 99 L CA 1.813 56.588 54.840 -0.108 0.000 0.752 99 L CB -0.874 41.127 42.059 -0.097 0.000 0.899 99 L HN 0.678 nan 8.230 nan 0.000 0.433 100 T N -3.489 110.978 114.554 -0.144 0.000 2.867 100 T HA -0.089 4.261 4.350 0.000 0.000 0.268 100 T C 1.886 176.485 174.700 -0.168 0.000 1.057 100 T CA 0.984 62.974 62.100 -0.183 0.000 1.136 100 T CB -0.780 68.007 68.868 -0.135 0.000 0.874 100 T HN 0.388 nan 8.240 nan 0.000 0.466 101 G N 0.930 109.675 108.800 -0.092 0.000 2.448 101 G HA2 0.189 4.149 3.960 0.000 0.000 0.218 101 G HA3 0.189 4.149 3.960 0.000 0.000 0.218 101 G C 1.633 176.552 174.900 0.032 0.000 1.135 101 G CA 0.477 45.569 45.100 -0.014 0.000 0.784 101 G HN 0.632 nan 8.290 nan 0.000 0.543 102 G N 1.189 109.948 108.800 -0.068 0.000 2.408 102 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 102 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 102 G C 1.723 176.550 174.900 -0.122 0.000 1.150 102 G CA 0.680 45.735 45.100 -0.075 0.000 0.776 102 G HN 0.435 nan 8.290 nan 0.000 0.542 103 I N 1.383 121.771 120.570 -0.302 0.000 2.226 103 I HA -0.176 3.994 4.170 0.000 0.000 0.245 103 I C 3.293 179.091 176.117 -0.532 0.000 1.100 103 I CA 0.908 61.877 61.300 -0.551 0.000 1.374 103 I CB -0.268 37.185 38.000 -0.911 0.000 1.057 103 I HN 0.244 nan 8.210 nan 0.000 0.413 104 A N 0.364 122.971 122.820 -0.355 0.000 1.908 104 A HA -0.272 4.048 4.320 0.000 0.000 0.218 104 A C 2.060 179.592 177.584 -0.087 0.000 1.181 104 A CA 1.923 53.826 52.037 -0.223 0.000 0.627 104 A CB -1.010 17.912 19.000 -0.130 0.000 0.818 104 A HN 0.425 nan 8.150 nan 0.000 0.445 105 H N -0.501 118.530 119.070 -0.066 0.000 2.389 105 H HA 0.057 4.613 4.556 0.000 0.000 0.299 105 H C 1.891 177.242 175.328 0.039 0.000 1.081 105 H CA 1.635 57.681 56.048 -0.003 0.000 1.345 105 H CB -0.159 29.591 29.762 -0.019 0.000 1.393 105 H HN 0.386 nan 8.280 nan 0.000 0.520 106 L N -0.827 120.477 121.223 0.135 0.000 2.141 106 L HA -0.160 4.180 4.340 0.000 0.000 0.209 106 L C 1.717 178.766 176.870 0.298 0.000 1.094 106 L CA 0.528 55.469 54.840 0.168 0.000 0.763 106 L CB -0.275 41.870 42.059 0.143 0.000 0.908 106 L HN 0.260 nan 8.230 nan 0.000 0.437 107 F N 0.784 120.755 119.950 0.034 0.000 2.146 107 F HA -0.171 4.356 4.527 0.000 0.000 0.298 107 F C 2.490 178.305 175.800 0.025 0.000 1.096 107 F CA 1.087 59.104 58.000 0.028 0.000 1.275 107 F CB -0.664 38.336 39.000 0.000 0.000 1.008 107 F HN 0.008 nan 8.300 nan 0.000 0.480 108 K N -0.113 120.415 120.400 0.212 0.000 2.025 108 K HA -0.221 4.099 4.320 0.000 0.000 0.207 108 K C 2.079 178.733 176.600 0.090 0.000 1.049 108 K CA 1.389 57.739 56.287 0.105 0.000 0.933 108 K CB -0.393 32.126 32.500 0.032 0.000 0.714 108 K HN 0.267 nan 8.250 nan 0.000 0.438 109 Q N 0.887 120.751 119.800 0.107 0.000 2.135 109 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 109 Q C 1.095 177.140 176.000 0.075 0.000 0.981 109 Q CA 1.367 57.223 55.803 0.089 0.000 0.856 109 Q CB 0.119 28.917 28.738 0.101 0.000 0.902 109 Q HN 0.273 nan 8.270 nan 0.000 0.425 110 N N -0.066 118.690 118.700 0.092 0.000 2.280 110 N HA 0.040 4.780 4.740 0.000 0.000 0.192 110 N C -0.457 175.071 175.510 0.030 0.000 1.109 110 N CA 0.280 53.369 53.050 0.064 0.000 0.855 110 N CB 0.562 39.101 38.487 0.087 0.000 0.974 110 N HN 0.208 nan 8.380 nan 0.000 0.482 111 K N -0.382 120.036 120.400 0.030 0.000 3.391 111 K HA -0.111 4.209 4.320 0.000 0.000 0.307 111 K C -0.591 175.988 176.600 -0.034 0.000 1.304 111 K CA 0.174 56.465 56.287 0.006 0.000 0.904 111 K CB -1.717 30.784 32.500 0.003 0.000 1.293 111 K HN -0.049 nan 8.250 nan 0.000 0.470 112 V N 1.851 121.716 119.914 -0.082 0.000 2.508 112 V HA 0.081 4.201 4.120 0.000 0.000 0.281 112 V C 0.834 176.829 176.094 -0.165 0.000 1.041 112 V CA -0.341 61.814 62.300 -0.243 0.000 1.016 112 V CB 1.546 32.964 31.823 -0.676 0.000 0.984 112 V HN 0.024 nan 8.190 nan 0.000 0.478 113 V N 5.773 125.615 119.914 -0.121 0.000 2.389 113 V HA 0.163 4.283 4.120 0.000 0.000 0.264 113 V C 0.376 176.481 176.094 0.017 0.000 1.049 113 V CA -0.360 61.924 62.300 -0.028 0.000 0.932 113 V CB 0.436 32.247 31.823 -0.019 0.000 1.011 113 V HN 0.898 nan 8.190 nan 0.000 0.475 114 H N 5.002 124.065 119.070 -0.011 0.000 2.723 114 H HA 0.521 5.077 4.556 0.000 0.000 0.294 114 H C -1.110 174.245 175.328 0.045 0.000 1.079 114 H CA -0.681 55.406 56.048 0.065 0.000 1.411 114 H CB 1.288 31.170 29.762 0.199 0.000 1.439 114 H HN 0.454 nan 8.280 nan 0.000 0.474 115 V N 6.155 126.157 119.914 0.147 0.000 2.417 115 V HA 0.086 4.206 4.120 0.000 0.000 0.291 115 V C 0.179 176.275 176.094 0.004 0.000 1.024 115 V CA -0.815 61.478 62.300 -0.011 0.000 0.861 115 V CB 1.344 33.183 31.823 0.027 0.000 0.985 115 V HN 0.826 nan 8.190 nan 0.000 0.436 116 N N 3.145 121.769 118.700 -0.127 0.000 2.455 116 N HA 0.661 5.401 4.740 0.000 0.000 0.280 116 N C -0.045 175.480 175.510 0.025 0.000 1.055 116 N CA 0.392 53.424 53.050 -0.029 0.000 0.961 116 N CB 1.135 39.568 38.487 -0.091 0.000 1.121 116 N HN 1.024 nan 8.380 nan 0.000 0.476 117 G N 1.682 110.524 108.800 0.070 0.000 2.353 117 G HA2 -0.031 3.929 3.960 0.000 0.000 0.308 117 G HA3 -0.031 3.929 3.960 0.000 0.000 0.308 117 G C -2.285 172.694 174.900 0.132 0.000 1.418 117 G CA -0.917 44.242 45.100 0.098 0.000 0.966 117 G HN 0.507 nan 8.290 nan 0.000 0.638 118 Y N 1.474 121.808 120.300 0.056 0.000 2.404 118 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 118 Y C 0.997 176.934 175.900 0.062 0.000 0.995 118 Y CA 0.699 58.842 58.100 0.071 0.000 1.201 118 Y CB 0.988 39.491 38.460 0.072 0.000 1.151 118 Y HN 0.797 nan 8.280 nan 0.000 0.517 119 G N 5.539 114.402 108.800 0.106 0.000 2.420 119 G HA2 0.423 4.383 3.960 0.000 0.000 0.284 119 G HA3 0.423 4.383 3.960 0.000 0.000 0.284 119 G C -1.398 173.609 174.900 0.178 0.000 1.177 119 G CA -0.744 44.428 45.100 0.120 0.000 0.841 119 G HN 0.614 nan 8.290 nan 0.000 0.527 120 K N 1.667 122.149 120.400 0.138 0.000 2.501 120 K HA 0.387 4.707 4.320 0.000 0.000 0.252 120 K C -0.770 175.871 176.600 0.069 0.000 0.934 120 K CA -0.844 55.515 56.287 0.120 0.000 0.797 120 K CB 1.800 34.372 32.500 0.121 0.000 1.270 120 K HN 0.394 nan 8.250 nan 0.000 0.431 121 I N 4.077 124.678 120.570 0.052 0.000 2.421 121 I HA 0.036 4.206 4.170 0.000 0.000 0.291 121 I C 1.078 177.212 176.117 0.028 0.000 1.089 121 I CA 0.023 61.344 61.300 0.034 0.000 1.354 121 I CB 1.094 39.110 38.000 0.026 0.000 1.413 121 I HN 0.727 nan 8.210 nan 0.000 0.513 122 T N 1.157 115.726 114.554 0.025 0.000 3.134 122 T HA 0.493 4.843 4.350 0.000 0.000 0.260 122 T C 0.432 175.139 174.700 0.013 0.000 1.027 122 T CA -0.326 61.786 62.100 0.019 0.000 0.913 122 T CB 0.286 69.167 68.868 0.021 0.000 1.046 122 T HN 0.774 nan 8.240 nan 0.000 0.553 123 G N 0.400 109.207 108.800 0.012 0.000 2.411 123 G HA2 0.401 4.361 3.960 0.000 0.000 0.295 123 G HA3 0.401 4.361 3.960 0.000 0.000 0.295 123 G C -0.122 174.782 174.900 0.007 0.000 1.542 123 G CA -0.786 44.318 45.100 0.008 0.000 0.814 123 G HN -0.071 nan 8.290 nan 0.000 0.557 124 K N -0.183 120.218 120.400 0.003 0.000 2.127 124 K HA -0.106 4.214 4.320 0.000 0.000 0.208 124 K C 1.283 177.886 176.600 0.005 0.000 1.047 124 K CA 2.120 58.407 56.287 0.000 0.000 0.927 124 K CB -0.125 32.373 32.500 -0.003 0.000 0.716 124 K HN 0.467 nan 8.250 nan 0.000 0.450 125 N N -0.302 118.402 118.700 0.007 0.000 2.480 125 N HA 0.112 4.852 4.740 0.000 0.000 0.281 125 N C -1.320 174.195 175.510 0.010 0.000 1.381 125 N CA -0.266 52.790 53.050 0.009 0.000 0.903 125 N CB 1.065 39.557 38.487 0.009 0.000 1.274 125 N HN 0.083 nan 8.380 nan 0.000 0.505 126 Q N 0.463 120.270 119.800 0.011 0.000 2.320 126 Q HA 0.494 4.834 4.340 0.000 0.000 0.272 126 Q C -2.034 173.977 176.000 0.018 0.000 1.023 126 Q CA -0.635 55.176 55.803 0.013 0.000 0.855 126 Q CB 1.861 30.606 28.738 0.012 0.000 1.367 126 Q HN -0.028 nan 8.270 nan 0.000 0.406 127 V N 2.347 122.273 119.914 0.020 0.000 2.656 127 V HA 0.604 4.724 4.120 0.000 0.000 0.307 127 V C -0.663 175.450 176.094 0.032 0.000 1.051 127 V CA -0.518 61.799 62.300 0.028 0.000 0.893 127 V CB 2.207 34.046 31.823 0.027 0.000 0.999 127 V HN 0.874 nan 8.190 nan 0.000 0.426 128 T N 3.650 118.229 114.554 0.043 0.000 2.792 128 T HA 0.725 5.075 4.350 0.000 0.000 0.280 128 T C -0.184 174.556 174.700 0.067 0.000 0.990 128 T CA -0.330 61.797 62.100 0.046 0.000 0.960 128 T CB 1.615 70.507 68.868 0.040 0.000 0.939 128 T HN 0.935 nan 8.240 nan 0.000 0.439 129 A N 2.819 125.676 122.820 0.063 0.000 2.287 129 A HA 0.684 5.004 4.320 0.000 0.000 0.317 129 A C 0.172 177.803 177.584 0.079 0.000 1.220 129 A CA -0.664 51.422 52.037 0.083 0.000 0.835 129 A CB 0.572 19.610 19.000 0.064 0.000 1.180 129 A HN 0.683 nan 8.150 nan 0.000 0.500 130 T N 3.829 118.448 114.554 0.108 0.000 2.758 130 T HA 0.315 4.665 4.350 0.000 0.000 0.285 130 T C 0.237 174.990 174.700 0.088 0.000 0.981 130 T CA -0.366 61.782 62.100 0.080 0.000 0.965 130 T CB 0.627 69.533 68.868 0.064 0.000 0.927 130 T HN 0.673 nan 8.240 nan 0.000 0.448 131 K N 1.415 121.849 120.400 0.057 0.000 2.118 131 K HA 0.501 4.821 4.320 0.000 0.000 0.240 131 K C 1.630 178.258 176.600 0.047 0.000 1.035 131 K CA -0.603 55.715 56.287 0.052 0.000 0.899 131 K CB 0.421 32.938 32.500 0.028 0.000 1.085 131 K HN 0.537 nan 8.250 nan 0.000 0.498 132 A N 1.674 124.520 122.820 0.044 0.000 1.908 132 A HA -0.191 4.129 4.320 0.000 0.000 0.218 132 A C 1.440 179.037 177.584 0.022 0.000 1.181 132 A CA 2.132 54.190 52.037 0.036 0.000 0.627 132 A CB -0.677 18.342 19.000 0.032 0.000 0.818 132 A HN 0.913 nan 8.150 nan 0.000 0.445 133 D N -1.576 118.834 120.400 0.017 0.000 2.358 133 D HA 0.180 4.820 4.640 0.000 0.000 0.241 133 D C 1.184 177.490 176.300 0.010 0.000 1.094 133 D CA 0.967 54.974 54.000 0.011 0.000 0.907 133 D CB -0.538 40.267 40.800 0.008 0.000 0.893 133 D HN 0.771 nan 8.370 nan 0.000 0.528 134 G N 0.317 109.125 108.800 0.013 0.000 2.205 134 G HA2 -0.259 3.702 3.960 0.000 0.000 0.261 134 G HA3 -0.259 3.702 3.960 0.000 0.000 0.261 134 G C 0.741 175.649 174.900 0.012 0.000 0.980 134 G CA 0.134 45.241 45.100 0.011 0.000 0.632 134 G HN 0.770 nan 8.290 nan 0.000 0.533 135 G N -0.713 108.094 108.800 0.013 0.000 2.630 135 G HA2 0.483 4.443 3.960 0.000 0.000 0.236 135 G HA3 0.483 4.443 3.960 0.000 0.000 0.236 135 G C 0.013 174.923 174.900 0.017 0.000 1.248 135 G CA 1.203 46.310 45.100 0.012 0.000 0.844 135 G HN 0.937 nan 8.290 nan 0.000 0.588 136 T N -0.274 114.289 114.554 0.014 0.000 2.886 136 T HA 0.532 4.883 4.350 0.000 0.000 0.292 136 T C -0.916 173.793 174.700 0.015 0.000 1.012 136 T CA -0.491 61.620 62.100 0.018 0.000 0.982 136 T CB 1.756 70.634 68.868 0.017 0.000 1.018 136 T HN 0.633 nan 8.240 nan 0.000 0.451 137 Q N 3.356 123.168 119.800 0.019 0.000 2.292 137 Q HA 0.648 4.988 4.340 0.000 0.000 0.270 137 Q C -1.784 174.227 176.000 0.019 0.000 1.024 137 Q CA -0.554 55.258 55.803 0.014 0.000 0.768 137 Q CB 1.673 30.417 28.738 0.010 0.000 1.250 137 Q HN 0.506 nan 8.270 nan 0.000 0.447 138 V N 5.491 125.414 119.914 0.015 0.000 2.532 138 V HA 0.596 4.716 4.120 0.000 0.000 0.295 138 V C -0.194 175.907 176.094 0.013 0.000 1.041 138 V CA -0.594 61.716 62.300 0.016 0.000 0.926 138 V CB 1.656 33.487 31.823 0.013 0.000 0.992 138 V HN 0.780 nan 8.190 nan 0.000 0.457 139 I N 3.181 123.759 120.570 0.013 0.000 2.468 139 I HA 0.377 4.547 4.170 0.000 0.000 0.284 139 I C -0.959 175.163 176.117 0.009 0.000 1.038 139 I CA -0.521 60.785 61.300 0.009 0.000 1.083 139 I CB 1.788 39.793 38.000 0.009 0.000 1.223 139 I HN 0.491 nan 8.210 nan 0.000 0.443 140 D N 4.520 124.924 120.400 0.007 0.000 2.277 140 D HA 0.332 4.972 4.640 0.000 0.000 0.249 140 D C -0.146 176.157 176.300 0.005 0.000 1.134 140 D CA 0.292 54.297 54.000 0.007 0.000 0.863 140 D CB 2.288 43.093 40.800 0.008 0.000 1.143 140 D HN 0.391 nan 8.370 nan 0.000 0.458 141 T N 0.826 115.383 114.554 0.004 0.000 2.916 141 T HA 0.197 4.547 4.350 0.000 0.000 0.305 141 T C 0.832 175.531 174.700 -0.001 0.000 1.119 141 T CA -0.643 61.456 62.100 -0.002 0.000 1.008 141 T CB 1.517 70.379 68.868 -0.010 0.000 1.129 141 T HN 0.148 nan 8.240 nan 0.000 0.480 142 K N 1.727 122.123 120.400 -0.006 0.000 2.062 142 K HA 0.139 4.459 4.320 0.000 0.000 0.205 142 K C 0.602 177.203 176.600 0.002 0.000 1.051 142 K CA 0.827 57.114 56.287 0.001 0.000 0.941 142 K CB 0.105 32.607 32.500 0.003 0.000 0.719 142 K HN 0.475 nan 8.250 nan 0.000 0.440 143 N N 0.094 118.777 118.700 -0.028 0.000 2.262 143 N HA 0.386 5.126 4.740 0.000 0.000 0.295 143 N C -1.082 174.429 175.510 0.003 0.000 1.161 143 N CA -0.512 52.544 53.050 0.011 0.000 0.767 143 N CB 2.453 40.902 38.487 -0.062 0.000 1.499 143 N HN -0.106 nan 8.380 nan 0.000 0.476 144 I N 1.538 122.155 120.570 0.079 0.000 2.498 144 I HA 0.290 4.460 4.170 0.000 0.000 0.290 144 I C -1.096 175.088 176.117 0.113 0.000 1.032 144 I CA -0.833 60.503 61.300 0.060 0.000 1.073 144 I CB 2.242 40.275 38.000 0.054 0.000 1.251 144 I HN 0.187 nan 8.210 nan 0.000 0.426 145 L N 8.271 129.518 121.223 0.040 0.000 2.316 145 L HA 0.562 4.902 4.340 0.000 0.000 0.280 145 L C -0.732 176.164 176.870 0.042 0.000 1.006 145 L CA -0.200 54.665 54.840 0.043 0.000 0.836 145 L CB 1.030 43.053 42.059 -0.061 0.000 1.221 145 L HN 0.389 nan 8.230 nan 0.000 0.418 146 I N 5.474 126.087 120.570 0.073 0.000 2.337 146 I HA 0.429 4.599 4.170 0.000 0.000 0.291 146 I C 0.633 176.782 176.117 0.052 0.000 1.046 146 I CA 0.151 61.486 61.300 0.057 0.000 1.324 146 I CB 1.253 39.290 38.000 0.062 0.000 1.409 146 I HN 0.832 nan 8.210 nan 0.000 0.494 147 A N 3.744 126.589 122.820 0.042 0.000 2.992 147 A HA 0.215 4.535 4.320 0.000 0.000 0.263 147 A C 1.057 178.674 177.584 0.055 0.000 0.928 147 A CA -0.305 51.756 52.037 0.039 0.000 1.061 147 A CB -0.384 18.628 19.000 0.020 0.000 1.173 147 A HN 0.745 nan 8.150 nan 0.000 0.482 148 T N -3.167 111.433 114.554 0.076 0.000 3.113 148 T HA 0.384 4.734 4.350 0.000 0.000 0.263 148 T C 1.465 176.261 174.700 0.160 0.000 1.143 148 T CA 1.199 63.372 62.100 0.122 0.000 1.090 148 T CB -0.347 68.615 68.868 0.157 0.000 0.922 148 T HN 2.000 nan 8.240 nan 0.000 0.521 149 G N 1.613 110.480 108.800 0.113 0.000 2.547 149 G HA2 -0.142 3.818 3.960 0.000 0.000 0.271 149 G HA3 -0.142 3.818 3.960 0.000 0.000 0.271 149 G C 0.048 175.033 174.900 0.141 0.000 1.209 149 G CA 0.443 45.602 45.100 0.097 0.000 0.959 149 G HN 1.596 nan 8.290 nan 0.000 0.563 150 S N -0.602 115.158 115.700 0.100 0.000 2.806 150 S HA 0.838 5.308 4.470 0.000 0.000 0.306 150 S C -0.681 173.950 174.600 0.051 0.000 1.167 150 S CA 0.383 58.652 58.200 0.116 0.000 0.847 150 S CB 2.431 65.675 63.200 0.074 0.000 1.216 150 S HN 1.811 nan 8.310 nan 0.000 0.532 151 E N -0.828 119.418 120.200 0.076 0.000 2.413 151 E HA 0.591 4.941 4.350 0.000 0.000 0.277 151 E C -0.638 175.996 176.600 0.056 0.000 0.958 151 E CA -1.434 54.984 56.400 0.031 0.000 0.779 151 E CB 1.620 31.369 29.700 0.082 0.000 1.278 151 E HN 0.839 nan 8.360 nan 0.000 0.456 152 V N -0.224 119.716 119.914 0.043 0.000 2.843 152 V HA 0.247 4.367 4.120 0.000 0.000 0.305 152 V C 0.007 176.142 176.094 0.069 0.000 1.065 152 V CA -0.058 62.276 62.300 0.057 0.000 1.116 152 V CB 0.875 32.730 31.823 0.054 0.000 0.968 152 V HN 0.712 nan 8.190 nan 0.000 0.487 153 T N 7.690 122.286 114.554 0.070 0.000 2.761 153 T HA 0.375 4.725 4.350 0.000 0.000 0.296 153 T C -2.061 172.686 174.700 0.077 0.000 0.934 153 T CA -0.337 61.802 62.100 0.064 0.000 1.091 153 T CB 0.747 69.644 68.868 0.048 0.000 0.896 153 T HN 0.894 nan 8.240 nan 0.000 0.515 154 P HA 0.243 nan 4.420 nan 0.000 0.275 154 P C -0.864 176.505 177.300 0.116 0.000 1.228 154 P CA -0.600 62.559 63.100 0.099 0.000 0.786 154 P CB 0.608 32.356 31.700 0.080 0.000 0.927 155 F N 5.231 125.187 119.950 0.011 0.000 2.371 155 F HA 0.331 4.858 4.527 0.000 0.000 0.363 155 F C -1.895 173.907 175.800 0.003 0.000 1.122 155 F CA -2.984 55.019 58.000 0.004 0.000 1.129 155 F CB 0.641 39.646 39.000 0.008 0.000 1.173 155 F HN 0.161 nan 8.300 nan 0.000 0.489 156 P HA 0.190 nan 4.420 nan 0.000 0.263 156 P C 0.540 177.971 177.300 0.219 0.000 1.195 156 P CA 1.087 64.228 63.100 0.068 0.000 0.762 156 P CB 1.012 32.673 31.700 -0.064 0.000 0.799 157 G N 3.375 112.278 108.800 0.172 0.000 2.279 157 G HA2 -0.199 3.761 3.960 0.000 0.000 0.223 157 G HA3 -0.199 3.761 3.960 0.000 0.000 0.223 157 G C 0.028 175.008 174.900 0.133 0.000 1.015 157 G CA -0.227 44.968 45.100 0.157 0.000 0.621 157 G HN 0.530 nan 8.290 nan 0.000 0.506 158 I N 2.837 123.513 120.570 0.176 0.000 2.339 158 I HA 0.472 4.642 4.170 0.000 0.000 0.290 158 I C 0.408 176.562 176.117 0.061 0.000 0.994 158 I CA -0.241 61.084 61.300 0.041 0.000 1.191 158 I CB 1.855 39.777 38.000 -0.131 0.000 1.343 158 I HN 0.256 nan 8.210 nan 0.000 0.458 159 T N 4.490 119.060 114.554 0.027 0.000 2.771 159 T HA 0.611 4.961 4.350 0.000 0.000 0.281 159 T C -0.235 174.471 174.700 0.010 0.000 0.982 159 T CA -0.649 61.469 62.100 0.030 0.000 0.978 159 T CB 1.341 70.224 68.868 0.025 0.000 0.930 159 T HN 0.280 nan 8.240 nan 0.000 0.447 160 I N 3.592 124.172 120.570 0.017 0.000 2.441 160 I HA 0.207 4.377 4.170 0.000 0.000 0.287 160 I C 0.479 176.596 176.117 -0.000 0.000 1.049 160 I CA -0.385 60.918 61.300 0.004 0.000 1.381 160 I CB 0.951 38.961 38.000 0.016 0.000 1.409 160 I HN 0.879 nan 8.210 nan 0.000 0.523 161 D N 3.547 123.939 120.400 -0.013 0.000 2.469 161 D HA -0.005 4.635 4.640 0.000 0.000 0.213 161 D C 0.371 176.660 176.300 -0.018 0.000 1.135 161 D CA -0.209 53.783 54.000 -0.014 0.000 0.834 161 D CB 0.265 41.053 40.800 -0.019 0.000 1.009 161 D HN 0.380 nan 8.370 nan 0.000 0.507 162 E N -0.411 119.777 120.200 -0.021 0.000 3.065 162 E HA -0.292 4.058 4.350 0.000 0.000 0.277 162 E C 0.126 176.704 176.600 -0.038 0.000 1.008 162 E CA 1.515 57.901 56.400 -0.024 0.000 0.864 162 E CB -1.558 28.135 29.700 -0.012 0.000 1.439 162 E HN 0.660 nan 8.360 nan 0.000 0.445 163 D N -0.887 119.485 120.400 -0.047 0.000 3.154 163 D HA 0.051 4.691 4.640 0.000 0.000 0.278 163 D C 1.762 178.013 176.300 -0.082 0.000 1.460 163 D CA 1.935 55.900 54.000 -0.059 0.000 1.114 163 D CB -0.044 40.728 40.800 -0.048 0.000 1.151 163 D HN 0.108 nan 8.370 nan 0.000 0.376 164 T N -1.702 112.806 114.554 -0.077 0.000 3.000 164 T HA 0.322 4.672 4.350 0.000 0.000 0.248 164 T C 0.956 175.601 174.700 -0.091 0.000 1.034 164 T CA -0.117 61.928 62.100 -0.093 0.000 1.060 164 T CB 0.260 69.080 68.868 -0.080 0.000 0.983 164 T HN 0.114 nan 8.240 nan 0.000 0.482 165 I N 3.825 124.352 120.570 -0.072 0.000 2.371 165 I HA 0.501 4.671 4.170 0.000 0.000 0.282 165 I C -0.369 175.716 176.117 -0.052 0.000 1.031 165 I CA -1.218 60.041 61.300 -0.068 0.000 1.180 165 I CB 1.542 39.505 38.000 -0.061 0.000 1.336 165 I HN 0.123 nan 8.210 nan 0.000 0.467 166 V N 2.633 122.515 119.914 -0.055 0.000 3.019 166 V HA 0.789 4.909 4.120 0.000 0.000 0.317 166 V C 0.192 176.282 176.094 -0.006 0.000 1.094 166 V CA -0.445 61.835 62.300 -0.033 0.000 1.000 166 V CB 1.762 33.556 31.823 -0.047 0.000 1.060 166 V HN 0.693 nan 8.190 nan 0.000 0.443 167 S N 1.040 116.747 115.700 0.013 0.000 2.745 167 S HA 0.395 4.865 4.470 0.000 0.000 0.292 167 S C 1.370 175.998 174.600 0.045 0.000 1.127 167 S CA 0.117 58.338 58.200 0.035 0.000 1.007 167 S CB 1.052 64.273 63.200 0.036 0.000 1.165 167 S HN 1.823 nan 8.310 nan 0.000 0.544 168 S N 0.130 115.867 115.700 0.062 0.000 2.419 168 S HA -0.129 4.341 4.470 0.000 0.000 0.235 168 S C 1.693 176.335 174.600 0.069 0.000 1.019 168 S CA 1.672 59.919 58.200 0.079 0.000 0.982 168 S CB -1.631 61.617 63.200 0.081 0.000 0.789 168 S HN 0.774 nan 8.310 nan 0.000 0.490 169 T N 2.210 116.791 114.554 0.046 0.000 2.674 169 T HA 0.001 4.351 4.350 0.000 0.000 0.265 169 T C 2.082 176.806 174.700 0.040 0.000 1.039 169 T CA 1.582 63.703 62.100 0.035 0.000 1.150 169 T CB -1.180 67.698 68.868 0.016 0.000 0.864 169 T HN 0.638 nan 8.240 nan 0.000 0.427 170 G N 0.873 109.689 108.800 0.026 0.000 2.422 170 G HA2 0.013 3.973 3.960 0.000 0.000 0.218 170 G HA3 0.013 3.973 3.960 0.000 0.000 0.218 170 G C 1.796 176.713 174.900 0.027 0.000 1.140 170 G CA 0.813 45.920 45.100 0.011 0.000 0.775 170 G HN 0.584 nan 8.290 nan 0.000 0.545 171 A N 0.412 123.265 122.820 0.056 0.000 2.019 171 A HA 0.147 4.467 4.320 0.000 0.000 0.219 171 A C 2.278 180.062 177.584 0.332 0.000 1.164 171 A CA 0.893 53.008 52.037 0.130 0.000 0.644 171 A CB -0.262 18.835 19.000 0.162 0.000 0.805 171 A HN 0.374 nan 8.150 nan 0.000 0.449 172 L N -0.947 120.403 121.223 0.212 0.000 2.492 172 L HA 0.036 4.376 4.340 0.000 0.000 0.223 172 L C 1.162 178.149 176.870 0.194 0.000 1.132 172 L CA 0.715 55.672 54.840 0.195 0.000 0.850 172 L CB 0.164 42.280 42.059 0.095 0.000 0.966 172 L HN 0.238 nan 8.230 nan 0.000 0.454 173 S N -0.321 115.480 115.700 0.168 0.000 2.855 173 S HA 0.317 4.787 4.470 0.000 0.000 0.249 173 S C 0.401 175.062 174.600 0.101 0.000 1.033 173 S CA -0.494 57.781 58.200 0.125 0.000 1.038 173 S CB 0.269 63.504 63.200 0.058 0.000 0.960 173 S HN 0.097 nan 8.310 nan 0.000 0.548 174 L N 1.977 123.266 121.223 0.109 0.000 2.593 174 L HA 0.065 4.405 4.340 0.000 0.000 0.287 174 L C 1.758 178.618 176.870 -0.017 0.000 1.243 174 L CA 0.017 54.785 54.840 -0.120 0.000 0.890 174 L CB 0.374 42.043 42.059 -0.650 0.000 1.134 174 L HN 0.061 nan 8.230 nan 0.000 0.502 175 K N 1.717 122.077 120.400 -0.067 0.000 2.296 175 K HA 0.083 4.403 4.320 0.000 0.000 0.200 175 K C 0.179 176.765 176.600 -0.023 0.000 1.048 175 K CA 0.985 57.256 56.287 -0.026 0.000 0.966 175 K CB 0.267 32.743 32.500 -0.040 0.000 0.754 175 K HN 0.416 nan 8.250 nan 0.000 0.466 176 K N -0.344 120.007 120.400 -0.082 0.000 2.555 176 K HA 0.251 4.571 4.320 0.000 0.000 0.279 176 K C -1.129 175.390 176.600 -0.136 0.000 0.986 176 K CA -0.781 55.469 56.287 -0.060 0.000 0.880 176 K CB 2.147 34.607 32.500 -0.067 0.000 1.474 176 K HN -0.350 nan 8.250 nan 0.000 0.433 177 V N 4.253 124.155 119.914 -0.020 0.000 2.479 177 V HA 0.123 4.243 4.120 0.000 0.000 0.281 177 V C -1.674 174.343 176.094 -0.128 0.000 1.031 177 V CA -0.954 61.347 62.300 0.001 0.000 1.038 177 V CB 0.187 32.075 31.823 0.108 0.000 0.981 177 V HN 0.568 nan 8.190 nan 0.000 0.478 178 P HA 0.135 nan 4.420 nan 0.000 0.275 178 P C 0.595 177.825 177.300 -0.116 0.000 1.228 178 P CA -0.243 62.734 63.100 -0.205 0.000 0.786 178 P CB 1.424 32.950 31.700 -0.291 0.000 0.927 179 E N 1.921 122.064 120.200 -0.095 0.000 2.047 179 E HA -0.149 4.201 4.350 0.000 0.000 0.191 179 E C 0.194 176.752 176.600 -0.071 0.000 0.987 179 E CA 1.112 57.473 56.400 -0.065 0.000 0.799 179 E CB 0.198 29.864 29.700 -0.057 0.000 0.752 179 E HN 0.319 nan 8.360 nan 0.000 0.449 180 K N 0.221 120.568 120.400 -0.088 0.000 2.482 180 K HA 0.351 4.671 4.320 0.000 0.000 0.251 180 K C -1.367 175.165 176.600 -0.114 0.000 0.936 180 K CA -0.453 55.780 56.287 -0.090 0.000 0.791 180 K CB 1.658 34.115 32.500 -0.072 0.000 1.213 180 K HN 0.020 nan 8.250 nan 0.000 0.428 181 M N 5.209 124.736 119.600 -0.123 0.000 2.386 181 M HA 0.440 4.920 4.480 0.000 0.000 0.293 181 M C -1.823 174.408 176.300 -0.114 0.000 1.120 181 M CA -0.942 54.277 55.300 -0.134 0.000 0.909 181 M CB 1.913 34.415 32.600 -0.163 0.000 1.661 181 M HN 0.493 nan 8.290 nan 0.000 0.452 182 V N 5.691 125.550 119.914 -0.091 0.000 2.581 182 V HA 0.789 4.909 4.120 0.000 0.000 0.303 182 V C -1.487 174.585 176.094 -0.035 0.000 1.041 182 V CA -0.344 61.921 62.300 -0.059 0.000 0.907 182 V CB 2.110 33.903 31.823 -0.050 0.000 0.994 182 V HN 0.733 nan 8.190 nan 0.000 0.442 183 V N 7.494 127.416 119.914 0.014 0.000 2.540 183 V HA 0.506 4.626 4.120 0.000 0.000 0.302 183 V C -0.098 176.048 176.094 0.087 0.000 1.035 183 V CA -0.527 61.809 62.300 0.060 0.000 0.873 183 V CB 1.762 33.662 31.823 0.128 0.000 0.992 183 V HN 0.761 nan 8.190 nan 0.000 0.428 184 I N 4.399 125.011 120.570 0.071 0.000 2.301 184 I HA 0.650 4.820 4.170 0.000 0.000 0.292 184 I C 0.801 177.007 176.117 0.150 0.000 1.046 184 I CA 0.075 61.435 61.300 0.099 0.000 1.282 184 I CB 0.855 38.888 38.000 0.056 0.000 1.409 184 I HN 0.908 nan 8.210 nan 0.000 0.484 185 G N 4.544 113.446 108.800 0.170 0.000 3.434 185 G HA2 0.073 4.033 3.960 0.000 0.000 0.686 185 G HA3 0.073 4.033 3.960 0.000 0.000 0.686 185 G C -0.209 174.801 174.900 0.183 0.000 1.099 185 G CA -0.385 44.815 45.100 0.167 0.000 0.931 185 G HN 0.932 nan 8.290 nan 0.000 0.520 186 A N 1.934 124.852 122.820 0.164 0.000 2.988 186 A HA 0.742 5.062 4.320 0.000 0.000 0.288 186 A C 1.459 179.118 177.584 0.125 0.000 1.385 186 A CA 1.162 53.304 52.037 0.176 0.000 1.001 186 A CB -0.319 18.758 19.000 0.128 0.000 1.071 186 A HN 2.031 nan 8.150 nan 0.000 0.608 187 G N -1.053 107.839 108.800 0.155 0.000 2.509 187 G HA2 0.359 4.319 3.960 0.000 0.000 0.269 187 G HA3 0.359 4.319 3.960 0.000 0.000 0.269 187 G C 1.096 176.126 174.900 0.216 0.000 1.416 187 G CA 0.281 45.481 45.100 0.167 0.000 1.052 187 G HN 0.177 nan 8.290 nan 0.000 0.542 188 V N 0.150 120.199 119.914 0.224 0.000 2.261 188 V HA -0.168 3.952 4.120 0.000 0.000 0.246 188 V C 2.817 179.052 176.094 0.236 0.000 1.047 188 V CA 1.608 64.056 62.300 0.246 0.000 1.015 188 V CB -0.796 31.158 31.823 0.219 0.000 0.642 188 V HN 0.548 nan 8.190 nan 0.000 0.446 189 I N 0.881 121.570 120.570 0.199 0.000 2.179 189 I HA -0.188 3.982 4.170 0.000 0.000 0.242 189 I C 2.664 178.915 176.117 0.223 0.000 1.088 189 I CA 1.815 63.228 61.300 0.189 0.000 1.357 189 I CB -1.015 37.077 38.000 0.152 0.000 1.051 189 I HN 0.430 nan 8.210 nan 0.000 0.409 190 G N 0.441 109.381 108.800 0.233 0.000 2.446 190 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 190 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 190 G C 1.695 176.834 174.900 0.398 0.000 1.168 190 G CA 1.055 46.324 45.100 0.283 0.000 0.771 190 G HN 0.259 nan 8.290 nan 0.000 0.551 191 V N 0.565 120.695 119.914 0.360 0.000 2.379 191 V HA -0.125 3.995 4.120 0.000 0.000 0.245 191 V C 2.687 179.046 176.094 0.443 0.000 1.044 191 V CA 2.109 64.643 62.300 0.389 0.000 1.036 191 V CB -0.426 31.564 31.823 0.278 0.000 0.664 191 V HN 0.465 nan 8.190 nan 0.000 0.453 192 E N 0.256 120.662 120.200 0.342 0.000 2.015 192 E HA -0.167 4.183 4.350 0.000 0.000 0.191 192 E C 2.235 178.967 176.600 0.221 0.000 0.991 192 E CA 1.362 57.930 56.400 0.281 0.000 0.802 192 E CB -0.226 29.614 29.700 0.233 0.000 0.759 192 E HN 0.476 nan 8.360 nan 0.000 0.447 193 L N 0.435 121.784 121.223 0.210 0.000 2.141 193 L HA -0.048 4.292 4.340 0.000 0.000 0.209 193 L C 2.583 179.576 176.870 0.206 0.000 1.094 193 L CA 0.962 55.910 54.840 0.181 0.000 0.763 193 L CB -0.739 41.457 42.059 0.228 0.000 0.908 193 L HN 0.235 nan 8.230 nan 0.000 0.437 194 G N -0.651 108.284 108.800 0.226 0.000 2.422 194 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 194 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 194 G C 1.776 176.596 174.900 -0.132 0.000 1.146 194 G CA 0.927 46.024 45.100 -0.004 0.000 0.769 194 G HN 0.302 nan 8.290 nan 0.000 0.547 195 S N -0.362 115.432 115.700 0.158 0.000 2.368 195 S HA -0.067 4.403 4.470 0.000 0.000 0.224 195 S C 2.543 177.148 174.600 0.008 0.000 1.029 195 S CA 0.914 59.197 58.200 0.138 0.000 0.988 195 S CB -0.198 63.171 63.200 0.280 0.000 0.838 195 S HN 0.184 nan 8.310 nan 0.000 0.462 196 V N 0.480 120.363 119.914 -0.052 0.000 2.219 196 V HA -0.254 3.866 4.120 0.000 0.000 0.248 196 V C 1.911 177.801 176.094 -0.339 0.000 1.053 196 V CA 1.972 64.118 62.300 -0.257 0.000 1.009 196 V CB -0.827 30.719 31.823 -0.462 0.000 0.636 196 V HN 0.632 nan 8.190 nan 0.000 0.445 197 W N -0.559 120.699 121.300 -0.070 0.000 2.363 197 W HA -0.169 4.491 4.660 0.000 0.000 0.296 197 W C 2.689 179.130 176.519 -0.130 0.000 1.212 197 W CA 1.287 58.569 57.345 -0.105 0.000 1.260 197 W CB -0.417 28.973 29.460 -0.116 0.000 1.131 197 W HN 0.207 nan 8.180 nan 0.000 0.530 198 Q N 1.467 121.265 119.800 -0.004 0.000 2.030 198 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 198 Q C 2.068 178.039 176.000 -0.050 0.000 0.986 198 Q CA 1.901 57.649 55.803 -0.092 0.000 0.843 198 Q CB -0.488 28.116 28.738 -0.223 0.000 0.904 198 Q HN 0.321 nan 8.270 nan 0.000 0.420 199 R N -0.095 120.371 120.500 -0.056 0.000 2.117 199 R HA -0.097 4.243 4.340 0.000 0.000 0.243 199 R C 2.291 178.635 176.300 0.073 0.000 1.143 199 R CA 1.324 57.400 56.100 -0.039 0.000 0.968 199 R CB -0.331 29.966 30.300 -0.005 0.000 0.863 199 R HN 0.294 nan 8.270 nan 0.000 0.444 200 L N -0.565 120.662 121.223 0.006 0.000 2.627 200 L HA 0.159 4.499 4.340 0.000 0.000 0.233 200 L C 1.140 178.023 176.870 0.020 0.000 1.144 200 L CA 0.466 55.274 54.840 -0.052 0.000 0.892 200 L CB 0.272 42.232 42.059 -0.165 0.000 1.039 200 L HN 0.552 nan 8.230 nan 0.000 0.442 201 G N -0.617 108.217 108.800 0.056 0.000 2.255 201 G HA2 -0.186 3.774 3.960 0.000 0.000 0.196 201 G HA3 -0.186 3.774 3.960 0.000 0.000 0.196 201 G C 0.392 175.306 174.900 0.024 0.000 0.998 201 G CA -0.188 44.937 45.100 0.043 0.000 0.656 201 G HN 0.409 nan 8.290 nan 0.000 0.490 202 A N 0.430 123.272 122.820 0.037 0.000 2.407 202 A HA 0.512 4.832 4.320 0.000 0.000 0.248 202 A C 0.074 177.623 177.584 -0.057 0.000 1.082 202 A CA 0.502 52.536 52.037 -0.005 0.000 0.785 202 A CB 0.432 19.447 19.000 0.024 0.000 1.020 202 A HN 0.299 nan 8.150 nan 0.000 0.489 203 D N 2.080 122.435 120.400 -0.076 0.000 2.380 203 D HA 0.404 5.044 4.640 0.000 0.000 0.230 203 D C -0.918 175.298 176.300 -0.140 0.000 1.154 203 D CA 0.095 54.038 54.000 -0.094 0.000 0.859 203 D CB 0.818 41.578 40.800 -0.067 0.000 1.045 203 D HN 0.130 nan 8.370 nan 0.000 0.495 204 V N 3.359 123.142 119.914 -0.219 0.000 2.513 204 V HA 0.496 4.616 4.120 0.000 0.000 0.299 204 V C 0.372 176.283 176.094 -0.305 0.000 1.035 204 V CA -0.580 61.528 62.300 -0.320 0.000 0.889 204 V CB 2.016 33.485 31.823 -0.590 0.000 0.988 204 V HN 0.511 nan 8.190 nan 0.000 0.440 205 T N 3.380 117.818 114.554 -0.193 0.000 2.881 205 T HA 0.724 5.074 4.350 0.000 0.000 0.290 205 T C -0.332 174.370 174.700 0.004 0.000 1.000 205 T CA -0.351 61.695 62.100 -0.090 0.000 0.978 205 T CB 1.745 70.587 68.868 -0.044 0.000 0.997 205 T HN 0.963 nan 8.240 nan 0.000 0.443 206 A N 2.629 125.514 122.820 0.109 0.000 2.304 206 A HA 0.786 5.106 4.320 0.000 0.000 0.323 206 A C -0.487 177.221 177.584 0.207 0.000 1.195 206 A CA -0.619 51.552 52.037 0.222 0.000 0.826 206 A CB 0.830 20.083 19.000 0.421 0.000 1.184 206 A HN 0.676 nan 8.150 nan 0.000 0.496 207 V N 2.470 122.484 119.914 0.166 0.000 2.370 207 V HA 0.471 4.591 4.120 0.000 0.000 0.283 207 V C -0.285 175.912 176.094 0.171 0.000 1.023 207 V CA -0.346 62.045 62.300 0.151 0.000 0.857 207 V CB 1.218 33.108 31.823 0.111 0.000 0.985 207 V HN 0.981 nan 8.190 nan 0.000 0.443 208 E N 3.149 123.444 120.200 0.159 0.000 2.199 208 E HA 0.352 4.702 4.350 0.000 0.000 0.265 208 E C 0.103 176.787 176.600 0.141 0.000 0.882 208 E CA -0.651 55.834 56.400 0.142 0.000 0.759 208 E CB 1.375 31.120 29.700 0.074 0.000 1.148 208 E HN 0.423 nan 8.360 nan 0.000 0.412 209 F N 4.571 124.542 119.950 0.035 0.000 2.171 209 F HA 0.081 4.608 4.527 0.000 0.000 0.300 209 F C 0.264 176.065 175.800 0.000 0.000 1.090 209 F CA 1.080 59.097 58.000 0.028 0.000 1.293 209 F CB 0.203 39.224 39.000 0.035 0.000 1.013 209 F HN 0.433 nan 8.300 nan 0.000 0.486 210 L N -0.982 120.283 121.223 0.070 0.000 2.488 210 L HA 0.299 4.639 4.340 0.000 0.000 0.249 210 L C 1.657 178.462 176.870 -0.108 0.000 1.151 210 L CA -0.006 54.806 54.840 -0.047 0.000 0.806 210 L CB -0.025 42.000 42.059 -0.056 0.000 1.261 210 L HN 0.001 nan 8.230 nan 0.000 0.484 211 G N -1.173 107.593 108.800 -0.056 0.000 3.314 211 G HA2 0.139 4.099 3.960 0.000 0.000 0.238 211 G HA3 0.139 4.099 3.960 0.000 0.000 0.238 211 G C 0.091 174.997 174.900 0.011 0.000 1.184 211 G CA 0.061 45.145 45.100 -0.027 0.000 0.806 211 G HN 0.744 nan 8.290 nan 0.000 0.536 212 H N -2.382 116.647 119.070 -0.068 0.000 3.014 212 H HA 0.520 5.076 4.556 0.000 0.000 0.337 212 H C -1.419 173.840 175.328 -0.115 0.000 1.320 212 H CA -0.809 55.174 56.048 -0.108 0.000 1.128 212 H CB 1.280 30.990 29.762 -0.088 0.000 1.862 212 H HN 0.176 nan 8.280 nan 0.000 0.536 213 V N -1.391 118.435 119.914 -0.146 0.000 2.713 213 V HA 0.754 4.874 4.120 0.000 0.000 0.307 213 V C 0.949 177.121 176.094 0.130 0.000 1.052 213 V CA 0.406 62.606 62.300 -0.167 0.000 0.967 213 V CB 0.768 32.291 31.823 -0.501 0.000 1.019 213 V HN 1.476 nan 8.190 nan 0.000 0.459 214 G N 1.071 109.977 108.800 0.176 0.000 2.211 214 G HA2 0.352 4.312 3.960 0.000 0.000 0.201 214 G HA3 0.352 4.312 3.960 0.000 0.000 0.201 214 G C 1.470 176.549 174.900 0.300 0.000 0.997 214 G CA 0.351 45.633 45.100 0.302 0.000 0.652 214 G HN 2.909 nan 8.290 nan 0.000 0.500 215 G N -1.545 107.398 108.800 0.238 0.000 2.632 215 G HA2 0.147 4.107 3.960 0.000 0.000 0.224 215 G HA3 0.147 4.107 3.960 0.000 0.000 0.224 215 G C 0.120 175.217 174.900 0.328 0.000 1.341 215 G CA 0.177 45.426 45.100 0.248 0.000 0.880 215 G HN 1.480 nan 8.290 nan 0.000 0.566 216 V N 1.483 121.554 119.914 0.262 0.000 2.686 216 V HA 0.481 4.601 4.120 0.000 0.000 0.295 216 V C 1.976 178.212 176.094 0.237 0.000 1.055 216 V CA 1.954 64.387 62.300 0.221 0.000 1.050 216 V CB 0.375 32.299 31.823 0.170 0.000 0.984 216 V HN 2.849 nan 8.190 nan 0.000 0.482 217 G N 4.045 112.918 108.800 0.121 0.000 2.320 217 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 217 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 217 G C 0.384 175.139 174.900 -0.241 0.000 1.033 217 G CA 0.308 45.470 45.100 0.103 0.000 0.620 217 G HN 0.768 nan 8.290 nan 0.000 0.517 218 I N 2.162 122.465 120.570 -0.446 0.000 2.815 218 I HA 0.287 4.457 4.170 0.000 0.000 0.291 218 I C 0.635 176.317 176.117 -0.725 0.000 1.209 218 I CA 0.211 60.853 61.300 -1.097 0.000 1.431 218 I CB 0.467 38.034 38.000 -0.721 0.000 1.351 218 I HN 0.339 nan 8.210 nan 0.000 0.585 219 D N 6.287 126.231 120.400 -0.759 0.000 2.389 219 D HA 0.023 4.663 4.640 0.000 0.000 0.247 219 D C 1.064 177.108 176.300 -0.426 0.000 1.128 219 D CA -0.294 53.356 54.000 -0.582 0.000 0.884 219 D CB 0.961 41.272 40.800 -0.815 0.000 1.194 219 D HN 0.423 nan 8.370 nan 0.000 0.441 220 M N 2.338 121.728 119.600 -0.349 0.000 2.108 220 M HA -0.133 4.347 4.480 0.000 0.000 0.261 220 M C 1.829 178.019 176.300 -0.183 0.000 1.066 220 M CA 1.494 56.635 55.300 -0.264 0.000 1.107 220 M CB -1.061 31.411 32.600 -0.214 0.000 1.356 220 M HN 0.717 nan 8.290 nan 0.000 0.406 221 E N 0.641 120.735 120.200 -0.176 0.000 2.051 221 E HA -0.193 4.157 4.350 0.000 0.000 0.192 221 E C 1.988 178.529 176.600 -0.098 0.000 0.991 221 E CA 1.166 57.497 56.400 -0.115 0.000 0.799 221 E CB 0.127 29.764 29.700 -0.104 0.000 0.748 221 E HN 0.286 nan 8.360 nan 0.000 0.449 222 I N 1.162 121.647 120.570 -0.142 0.000 2.151 222 I HA -0.278 3.892 4.170 0.000 0.000 0.243 222 I C 2.683 178.780 176.117 -0.035 0.000 1.080 222 I CA 1.407 62.651 61.300 -0.094 0.000 1.339 222 I CB -1.556 36.353 38.000 -0.152 0.000 1.039 222 I HN 0.225 nan 8.210 nan 0.000 0.409 223 S N 0.666 116.319 115.700 -0.079 0.000 2.359 223 S HA -0.197 4.273 4.470 0.000 0.000 0.224 223 S C 2.014 176.634 174.600 0.033 0.000 1.035 223 S CA 1.389 59.602 58.200 0.022 0.000 1.018 223 S CB -0.017 63.161 63.200 -0.037 0.000 0.876 223 S HN 0.292 nan 8.310 nan 0.000 0.448 224 K N 1.370 121.755 120.400 -0.024 0.000 2.097 224 K HA 0.042 4.362 4.320 0.000 0.000 0.206 224 K C 1.860 178.455 176.600 -0.007 0.000 1.049 224 K CA 1.074 57.339 56.287 -0.036 0.000 0.933 224 K CB -0.893 31.583 32.500 -0.040 0.000 0.717 224 K HN 0.387 nan 8.250 nan 0.000 0.442 225 N N 0.696 119.412 118.700 0.027 0.000 2.188 225 N HA -0.121 4.619 4.740 0.000 0.000 0.184 225 N C 1.558 177.142 175.510 0.122 0.000 1.018 225 N CA 0.617 53.701 53.050 0.056 0.000 0.858 225 N CB -0.392 38.126 38.487 0.052 0.000 0.989 225 N HN 0.095 nan 8.380 nan 0.000 0.426 226 F N 2.127 122.049 119.950 -0.047 0.000 2.084 226 F HA -0.100 4.427 4.527 0.000 0.000 0.296 226 F C 2.472 178.234 175.800 -0.064 0.000 1.111 226 F CA 1.440 59.417 58.000 -0.039 0.000 1.224 226 F CB -0.797 38.177 39.000 -0.043 0.000 0.991 226 F HN 0.071 nan 8.300 nan 0.000 0.471 227 Q N 0.409 120.080 119.800 -0.214 0.000 2.061 227 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 227 Q C 2.594 178.494 176.000 -0.168 0.000 0.984 227 Q CA 2.063 57.606 55.803 -0.434 0.000 0.846 227 Q CB -0.431 28.028 28.738 -0.465 0.000 0.902 227 Q HN 0.454 nan 8.270 nan 0.000 0.421 228 R N 0.163 120.624 120.500 -0.065 0.000 2.096 228 R HA -0.132 4.208 4.340 0.000 0.000 0.235 228 R C 2.186 178.508 176.300 0.037 0.000 1.127 228 R CA 1.469 57.572 56.100 0.006 0.000 0.968 228 R CB -0.261 30.049 30.300 0.016 0.000 0.861 228 R HN 0.384 nan 8.270 nan 0.000 0.440 229 I N 0.821 121.415 120.570 0.040 0.000 2.315 229 I HA -0.271 3.899 4.170 0.000 0.000 0.248 229 I C 2.197 178.358 176.117 0.073 0.000 1.117 229 I CA 0.928 62.273 61.300 0.075 0.000 1.404 229 I CB -0.165 37.907 38.000 0.120 0.000 1.071 229 I HN 0.212 nan 8.210 nan 0.000 0.419 230 L N 0.059 121.283 121.223 0.003 0.000 2.056 230 L HA -0.224 4.116 4.340 0.000 0.000 0.207 230 L C 2.615 179.587 176.870 0.170 0.000 1.078 230 L CA 1.453 56.324 54.840 0.052 0.000 0.749 230 L CB -0.629 41.355 42.059 -0.125 0.000 0.901 230 L HN 0.311 nan 8.230 nan 0.000 0.433 231 Q N -0.336 119.574 119.800 0.183 0.000 2.170 231 Q HA -0.205 4.136 4.340 0.000 0.000 0.203 231 Q C 2.162 178.234 176.000 0.119 0.000 0.976 231 Q CA 1.037 56.945 55.803 0.175 0.000 0.858 231 Q CB -0.042 28.799 28.738 0.173 0.000 0.907 231 Q HN 0.189 nan 8.270 nan 0.000 0.433 232 K N 0.983 121.446 120.400 0.105 0.000 2.283 232 K HA -0.123 4.197 4.320 0.000 0.000 0.202 232 K C 1.573 178.233 176.600 0.100 0.000 1.048 232 K CA 1.174 57.516 56.287 0.092 0.000 0.948 232 K CB 0.156 32.708 32.500 0.088 0.000 0.742 232 K HN 0.331 nan 8.250 nan 0.000 0.458 233 Q N -1.502 118.369 119.800 0.119 0.000 2.432 233 Q HA 0.029 4.369 4.340 0.000 0.000 0.205 233 Q C 0.770 176.814 176.000 0.073 0.000 0.945 233 Q CA 0.677 56.548 55.803 0.114 0.000 0.924 233 Q CB 0.474 29.303 28.738 0.151 0.000 1.016 233 Q HN 0.505 nan 8.270 nan 0.000 0.503 234 G N 0.240 109.089 108.800 0.082 0.000 2.192 234 G HA2 -0.244 3.716 3.960 0.000 0.000 0.193 234 G HA3 -0.244 3.716 3.960 0.000 0.000 0.193 234 G C -0.308 174.613 174.900 0.036 0.000 0.999 234 G CA -0.543 44.581 45.100 0.040 0.000 0.659 234 G HN 0.281 nan 8.290 nan 0.000 0.503 235 F N 2.969 122.851 119.950 -0.114 0.000 2.472 235 F HA 0.623 5.150 4.527 0.000 0.000 0.364 235 F C 0.714 176.261 175.800 -0.421 0.000 1.090 235 F CA -0.619 57.212 58.000 -0.282 0.000 1.188 235 F CB 0.601 39.433 39.000 -0.279 0.000 1.105 235 F HN 0.021 nan 8.300 nan 0.000 0.536 236 K N 5.562 125.929 120.400 -0.055 0.000 2.123 236 K HA 0.563 4.883 4.320 0.000 0.000 0.259 236 K C -1.464 174.928 176.600 -0.347 0.000 0.960 236 K CA -0.411 55.799 56.287 -0.128 0.000 0.872 236 K CB 1.329 33.798 32.500 -0.052 0.000 1.079 236 K HN 0.384 nan 8.250 nan 0.000 0.440 237 F N 0.988 121.003 119.950 0.107 0.000 2.565 237 F HA 0.392 4.919 4.527 0.000 0.000 0.313 237 F C -0.143 175.678 175.800 0.035 0.000 1.091 237 F CA -0.884 57.150 58.000 0.057 0.000 0.915 237 F CB 1.953 40.931 39.000 -0.036 0.000 1.208 237 F HN 0.110 nan 8.300 nan 0.000 0.453 238 K N 4.414 124.949 120.400 0.225 0.000 2.530 238 K HA 0.486 4.806 4.320 0.000 0.000 0.230 238 K C -0.957 175.711 176.600 0.113 0.000 1.002 238 K CA -0.300 56.065 56.287 0.131 0.000 1.014 238 K CB 1.076 33.632 32.500 0.093 0.000 1.286 238 K HN 0.516 nan 8.250 nan 0.000 0.480 239 L N 1.714 122.982 121.223 0.076 0.000 2.456 239 L HA 0.216 4.556 4.340 0.000 0.000 0.257 239 L C 0.713 177.570 176.870 -0.022 0.000 1.162 239 L CA -0.610 54.240 54.840 0.017 0.000 0.808 239 L CB 0.320 42.365 42.059 -0.023 0.000 1.136 239 L HN 0.707 nan 8.230 nan 0.000 0.466 240 N N 0.217 118.870 118.700 -0.078 0.000 2.727 240 N HA -0.151 4.589 4.740 0.000 0.000 0.249 240 N C -0.580 174.848 175.510 -0.136 0.000 1.048 240 N CA 0.918 53.867 53.050 -0.169 0.000 0.714 240 N CB -1.070 37.337 38.487 -0.134 0.000 0.959 240 N HN 0.691 nan 8.380 nan 0.000 0.544 241 T N 0.335 114.859 114.554 -0.051 0.000 2.886 241 T HA 0.382 4.732 4.350 0.000 0.000 0.292 241 T C 0.027 174.813 174.700 0.143 0.000 1.012 241 T CA -0.768 61.351 62.100 0.031 0.000 0.982 241 T CB 3.012 71.915 68.868 0.057 0.000 1.018 241 T HN 0.119 nan 8.240 nan 0.000 0.451 242 K N 2.708 123.225 120.400 0.195 0.000 2.270 242 K HA 0.571 4.891 4.320 0.000 0.000 0.255 242 K C -1.112 175.628 176.600 0.234 0.000 0.936 242 K CA -0.622 55.859 56.287 0.323 0.000 0.809 242 K CB 1.698 34.469 32.500 0.452 0.000 1.131 242 K HN 0.383 nan 8.250 nan 0.000 0.427 243 V N 3.879 123.955 119.914 0.270 0.000 2.432 243 V HA 0.071 4.191 4.120 0.000 0.000 0.271 243 V C 1.438 177.714 176.094 0.302 0.000 1.046 243 V CA -0.068 62.351 62.300 0.199 0.000 0.945 243 V CB 0.965 32.827 31.823 0.066 0.000 0.992 243 V HN 1.015 nan 8.190 nan 0.000 0.471 244 T N 0.768 115.434 114.554 0.186 0.000 3.044 244 T HA 0.476 4.826 4.350 0.000 0.000 0.250 244 T C 0.686 175.490 174.700 0.173 0.000 1.081 244 T CA 0.429 62.644 62.100 0.191 0.000 1.040 244 T CB 0.374 69.313 68.868 0.118 0.000 0.962 244 T HN 1.176 nan 8.240 nan 0.000 0.506 245 G N -0.230 108.619 108.800 0.083 0.000 2.325 245 G HA2 0.569 4.529 3.960 0.000 0.000 0.297 245 G HA3 0.569 4.529 3.960 0.000 0.000 0.297 245 G C -1.954 172.906 174.900 -0.066 0.000 1.448 245 G CA -0.436 44.677 45.100 0.021 0.000 0.838 245 G HN 0.719 nan 8.290 nan 0.000 0.579 246 A N -0.670 122.101 122.820 -0.080 0.000 2.515 246 A HA 0.986 5.306 4.320 0.000 0.000 0.298 246 A C -0.456 177.096 177.584 -0.053 0.000 1.059 246 A CA 0.058 52.042 52.037 -0.089 0.000 0.698 246 A CB 2.196 21.109 19.000 -0.146 0.000 1.289 246 A HN 1.995 nan 8.150 nan 0.000 0.404 247 T N 1.062 115.589 114.554 -0.045 0.000 2.956 247 T HA 0.532 4.882 4.350 0.000 0.000 0.312 247 T C -1.444 173.235 174.700 -0.035 0.000 1.151 247 T CA -0.680 61.401 62.100 -0.032 0.000 1.024 247 T CB 0.899 69.756 68.868 -0.019 0.000 1.140 247 T HN 0.820 nan 8.240 nan 0.000 0.473 248 K N 4.151 124.532 120.400 -0.032 0.000 2.234 248 K HA 0.522 4.842 4.320 0.000 0.000 0.277 248 K C -0.318 176.266 176.600 -0.027 0.000 1.038 248 K CA -0.892 55.375 56.287 -0.034 0.000 0.888 248 K CB 1.552 34.031 32.500 -0.036 0.000 1.091 248 K HN 0.474 nan 8.250 nan 0.000 0.467 249 K N 0.830 121.214 120.400 -0.028 0.000 2.102 249 K HA 0.029 4.349 4.320 0.000 0.000 0.244 249 K C 1.307 177.893 176.600 -0.023 0.000 1.021 249 K CA -0.059 56.214 56.287 -0.023 0.000 0.913 249 K CB 0.853 33.339 32.500 -0.023 0.000 1.062 249 K HN 0.805 nan 8.250 nan 0.000 0.485 250 S N -0.325 115.364 115.700 -0.019 0.000 2.442 250 S HA -0.187 4.283 4.470 0.000 0.000 0.236 250 S C 1.506 176.094 174.600 -0.021 0.000 1.007 250 S CA 1.509 59.698 58.200 -0.018 0.000 0.965 250 S CB -0.166 63.025 63.200 -0.015 0.000 0.773 250 S HN 0.696 nan 8.310 nan 0.000 0.504 251 D N 1.720 122.107 120.400 -0.022 0.000 2.144 251 D HA 0.030 4.670 4.640 0.000 0.000 0.199 251 D C 1.682 177.964 176.300 -0.029 0.000 0.984 251 D CA 1.851 55.837 54.000 -0.024 0.000 0.834 251 D CB -0.618 40.167 40.800 -0.025 0.000 0.955 251 D HN 0.601 nan 8.370 nan 0.000 0.465 252 G N -0.513 108.268 108.800 -0.032 0.000 2.339 252 G HA2 -0.234 3.726 3.960 0.000 0.000 0.209 252 G HA3 -0.234 3.726 3.960 0.000 0.000 0.209 252 G C 0.467 175.340 174.900 -0.045 0.000 1.015 252 G CA 0.176 45.253 45.100 -0.038 0.000 0.635 252 G HN 0.445 nan 8.290 nan 0.000 0.499 253 K N 0.422 120.795 120.400 -0.044 0.000 2.132 253 K HA 0.573 4.893 4.320 0.000 0.000 0.240 253 K C 0.134 176.705 176.600 -0.048 0.000 1.036 253 K CA 0.405 56.662 56.287 -0.050 0.000 0.888 253 K CB 0.959 33.432 32.500 -0.045 0.000 1.071 253 K HN 0.718 nan 8.250 nan 0.000 0.502 254 I N -1.820 118.718 120.570 -0.054 0.000 2.545 254 I HA 0.321 4.491 4.170 0.000 0.000 0.292 254 I C -1.278 174.809 176.117 -0.050 0.000 1.040 254 I CA -0.591 60.677 61.300 -0.053 0.000 1.068 254 I CB 2.050 40.011 38.000 -0.065 0.000 1.251 254 I HN 0.254 nan 8.210 nan 0.000 0.424 255 D N 6.009 126.384 120.400 -0.043 0.000 2.198 255 D HA 0.442 5.082 4.640 0.000 0.000 0.245 255 D C -0.688 175.586 176.300 -0.042 0.000 1.079 255 D CA -0.071 53.907 54.000 -0.036 0.000 0.854 255 D CB 2.463 43.248 40.800 -0.025 0.000 1.148 255 D HN 0.395 nan 8.370 nan 0.000 0.456 256 V N 2.137 122.026 119.914 -0.041 0.000 2.357 256 V HA 0.247 4.367 4.120 0.000 0.000 0.284 256 V C 0.267 176.347 176.094 -0.023 0.000 1.018 256 V CA -0.834 61.438 62.300 -0.048 0.000 0.841 256 V CB 1.392 33.180 31.823 -0.059 0.000 0.991 256 V HN 0.587 nan 8.190 nan 0.000 0.437 257 S N 6.584 122.276 115.700 -0.013 0.000 2.475 257 S HA 0.819 5.289 4.470 0.000 0.000 0.281 257 S C -0.392 174.227 174.600 0.031 0.000 1.198 257 S CA -0.555 57.652 58.200 0.011 0.000 1.063 257 S CB 0.887 64.099 63.200 0.020 0.000 0.972 257 S HN 0.748 nan 8.310 nan 0.000 0.486 258 I N -0.679 119.914 120.570 0.038 0.000 3.239 258 I HA 0.911 5.081 4.170 0.000 0.000 0.314 258 I C -0.891 175.260 176.117 0.058 0.000 1.126 258 I CA -1.249 60.087 61.300 0.060 0.000 0.973 258 I CB 2.359 40.392 38.000 0.055 0.000 1.252 258 I HN 0.889 nan 8.210 nan 0.000 0.463 259 E N 1.815 122.056 120.200 0.069 0.000 2.417 259 E HA 0.559 4.909 4.350 0.000 0.000 0.280 259 E C -1.443 175.187 176.600 0.050 0.000 1.112 259 E CA -1.173 55.259 56.400 0.053 0.000 0.863 259 E CB 1.132 30.865 29.700 0.054 0.000 1.346 259 E HN 0.987 nan 8.360 nan 0.000 0.443 260 A N 0.691 123.526 122.820 0.025 0.000 2.561 260 A HA 0.375 4.695 4.320 0.000 0.000 0.234 260 A C 1.350 178.928 177.584 -0.011 0.000 1.055 260 A CA 0.700 52.733 52.037 -0.006 0.000 0.756 260 A CB 0.097 19.089 19.000 -0.014 0.000 0.986 260 A HN 0.976 nan 8.150 nan 0.000 0.505 261 A N 1.945 124.702 122.820 -0.106 0.000 1.940 261 A HA -0.107 4.213 4.320 0.000 0.000 0.219 261 A C 2.344 179.880 177.584 -0.079 0.000 1.176 261 A CA 2.430 54.335 52.037 -0.220 0.000 0.631 261 A CB -0.895 17.593 19.000 -0.853 0.000 0.814 261 A HN 1.769 nan 8.150 nan 0.000 0.446 262 S N -1.959 113.693 115.700 -0.080 0.000 2.496 262 S HA 0.435 4.905 4.470 0.000 0.000 0.224 262 S C 0.965 175.579 174.600 0.023 0.000 0.996 262 S CA 0.777 58.967 58.200 -0.017 0.000 0.927 262 S CB -0.445 62.735 63.200 -0.034 0.000 0.774 262 S HN 2.041 nan 8.310 nan 0.000 0.524 263 G N -0.944 107.871 108.800 0.025 0.000 2.465 263 G HA2 0.492 4.452 3.960 0.000 0.000 0.681 263 G HA3 0.492 4.452 3.960 0.000 0.000 0.681 263 G C 0.069 174.983 174.900 0.023 0.000 1.340 263 G CA -0.469 44.652 45.100 0.036 0.000 0.884 263 G HN 1.740 nan 8.290 nan 0.000 0.650 264 G N 0.923 109.739 108.800 0.027 0.000 2.615 264 G HA2 0.309 4.269 3.960 0.000 0.000 0.218 264 G HA3 0.309 4.269 3.960 0.000 0.000 0.218 264 G C 0.688 175.600 174.900 0.021 0.000 1.339 264 G CA 0.549 45.661 45.100 0.021 0.000 0.884 264 G HN 2.146 nan 8.290 nan 0.000 0.559 265 K N -2.165 118.245 120.400 0.016 0.000 3.013 265 K HA -0.196 4.124 4.320 0.000 0.000 0.275 265 K C 1.172 177.784 176.600 0.020 0.000 1.086 265 K CA 1.979 58.275 56.287 0.015 0.000 0.814 265 K CB -2.250 30.257 32.500 0.012 0.000 1.212 265 K HN 2.269 nan 8.250 nan 0.000 0.468 266 A N 1.580 124.414 122.820 0.023 0.000 2.587 266 A HA 0.153 4.473 4.320 0.000 0.000 0.233 266 A C 0.777 178.374 177.584 0.021 0.000 1.049 266 A CA 1.324 53.377 52.037 0.026 0.000 0.754 266 A CB -0.008 19.008 19.000 0.027 0.000 0.977 266 A HN 0.445 nan 8.150 nan 0.000 0.509 267 E N -0.279 119.934 120.200 0.022 0.000 2.432 267 E HA 0.636 4.986 4.350 0.000 0.000 0.279 267 E C -1.771 174.837 176.600 0.014 0.000 1.099 267 E CA -1.054 55.355 56.400 0.016 0.000 0.859 267 E CB 1.162 30.871 29.700 0.015 0.000 1.402 267 E HN 0.458 nan 8.360 nan 0.000 0.451 268 V N 1.359 121.277 119.914 0.007 0.000 2.735 268 V HA 0.609 4.729 4.120 0.000 0.000 0.310 268 V C -0.108 175.984 176.094 -0.004 0.000 1.061 268 V CA -0.634 61.667 62.300 0.001 0.000 0.913 268 V CB 1.404 33.226 31.823 -0.002 0.000 1.005 268 V HN 0.683 nan 8.190 nan 0.000 0.428 269 I N 0.335 120.899 120.570 -0.010 0.000 3.002 269 I HA 0.868 5.038 4.170 0.000 0.000 0.310 269 I C -0.550 175.552 176.117 -0.025 0.000 1.087 269 I CA -0.509 60.782 61.300 -0.015 0.000 1.017 269 I CB 2.690 40.682 38.000 -0.013 0.000 1.226 269 I HN 0.469 nan 8.210 nan 0.000 0.443 270 T N 2.346 116.882 114.554 -0.030 0.000 2.876 270 T HA 0.669 5.019 4.350 0.000 0.000 0.289 270 T C -0.628 174.044 174.700 -0.048 0.000 1.014 270 T CA -0.476 61.602 62.100 -0.038 0.000 0.986 270 T CB 1.626 70.475 68.868 -0.032 0.000 1.021 270 T HN 1.001 nan 8.240 nan 0.000 0.458 271 C N 0.579 119.844 119.300 -0.058 0.000 3.318 271 C HA 0.647 5.107 4.460 0.000 0.000 0.322 271 C C 0.598 175.540 174.990 -0.080 0.000 1.398 271 C CA -0.766 58.209 59.018 -0.071 0.000 1.339 271 C CB 1.110 28.802 27.740 -0.081 0.000 1.668 271 C HN 0.800 nan 8.230 nan 0.000 0.462 272 D N 0.201 120.544 120.400 -0.095 0.000 2.216 272 D HA 0.122 4.762 4.640 0.000 0.000 0.208 272 D C 0.361 176.586 176.300 -0.125 0.000 0.960 272 D CA 1.448 55.385 54.000 -0.105 0.000 0.861 272 D CB 0.497 41.228 40.800 -0.114 0.000 0.985 272 D HN 0.440 nan 8.370 nan 0.000 0.493 273 V N 1.452 121.278 119.914 -0.147 0.000 2.656 273 V HA 0.303 4.423 4.120 0.000 0.000 0.307 273 V C -0.907 175.104 176.094 -0.137 0.000 1.051 273 V CA -0.916 61.285 62.300 -0.165 0.000 0.893 273 V CB 2.810 34.484 31.823 -0.248 0.000 0.999 273 V HN -0.053 nan 8.190 nan 0.000 0.426 274 L N 5.882 127.034 121.223 -0.119 0.000 2.319 274 L HA 0.660 5.000 4.340 0.000 0.000 0.281 274 L C -0.931 175.887 176.870 -0.086 0.000 1.005 274 L CA -0.348 54.431 54.840 -0.102 0.000 0.828 274 L CB 1.341 43.336 42.059 -0.106 0.000 1.227 274 L HN 0.626 nan 8.230 nan 0.000 0.415 275 L N 6.811 127.996 121.223 -0.063 0.000 2.257 275 L HA 0.521 4.861 4.340 0.000 0.000 0.290 275 L C -0.926 175.945 176.870 0.001 0.000 1.044 275 L CA -0.074 54.753 54.840 -0.023 0.000 0.810 275 L CB 1.374 43.439 42.059 0.010 0.000 1.193 275 L HN 0.397 nan 8.230 nan 0.000 0.425 276 V N 5.548 125.467 119.914 0.008 0.000 2.334 276 V HA 0.259 4.379 4.120 0.000 0.000 0.267 276 V C -0.007 176.137 176.094 0.083 0.000 1.040 276 V CA -0.353 61.969 62.300 0.036 0.000 0.866 276 V CB 0.430 32.272 31.823 0.031 0.000 1.019 276 V HN 0.991 nan 8.190 nan 0.000 0.468 277 C N 4.176 123.541 119.300 0.109 0.000 3.445 277 C HA 0.540 5.000 4.460 0.000 0.000 0.213 277 C C 0.793 175.863 174.990 0.133 0.000 1.319 277 C CA -0.827 58.262 59.018 0.119 0.000 1.402 277 C CB -1.140 26.674 27.740 0.123 0.000 1.819 277 C HN 0.844 nan 8.230 nan 0.000 0.491 278 I N 0.010 120.663 120.570 0.138 0.000 3.884 278 I HA 0.673 4.843 4.170 0.000 0.000 0.330 278 I C 0.768 176.939 176.117 0.090 0.000 1.451 278 I CA 0.489 61.865 61.300 0.128 0.000 1.165 278 I CB -0.280 37.812 38.000 0.153 0.000 1.097 278 I HN 0.891 nan 8.210 nan 0.000 0.404 279 G N 1.175 110.030 108.800 0.091 0.000 2.381 279 G HA2 0.076 4.036 3.960 0.000 0.000 0.672 279 G HA3 0.076 4.036 3.960 0.000 0.000 0.672 279 G C -1.149 173.793 174.900 0.070 0.000 1.324 279 G CA -1.116 44.030 45.100 0.076 0.000 0.975 279 G HN 0.340 nan 8.290 nan 0.000 0.593 280 R N -0.590 119.947 120.500 0.063 0.000 2.888 280 R HA 0.851 5.191 4.340 0.000 0.000 0.266 280 R C 0.176 176.511 176.300 0.058 0.000 1.020 280 R CA -0.997 55.139 56.100 0.061 0.000 0.963 280 R CB 2.234 32.569 30.300 0.058 0.000 1.197 280 R HN 0.919 nan 8.270 nan 0.000 0.481 281 R N 0.059 120.601 120.500 0.069 0.000 2.774 281 R HA 0.507 4.847 4.340 0.000 0.000 0.272 281 R C -2.959 173.400 176.300 0.098 0.000 1.000 281 R CA -2.189 53.953 56.100 0.069 0.000 0.906 281 R CB 1.756 32.093 30.300 0.062 0.000 1.227 281 R HN 0.301 nan 8.270 nan 0.000 0.468 282 P HA -0.040 nan 4.420 nan 0.000 0.264 282 P C -1.188 176.203 177.300 0.152 0.000 1.193 282 P CA 0.176 63.337 63.100 0.103 0.000 0.763 282 P CB 0.279 32.013 31.700 0.057 0.000 0.810 283 F N 4.089 124.053 119.950 0.024 0.000 2.361 283 F HA 0.347 4.874 4.527 0.000 0.000 0.364 283 F C 0.604 176.423 175.800 0.032 0.000 1.117 283 F CA -0.088 57.930 58.000 0.031 0.000 1.071 283 F CB 1.084 40.101 39.000 0.028 0.000 1.188 283 F HN 0.273 nan 8.300 nan 0.000 0.464 284 T N 1.272 115.521 114.554 -0.510 0.000 3.275 284 T HA 0.177 4.527 4.350 0.000 0.000 0.298 284 T C 0.320 174.753 174.700 -0.445 0.000 0.988 284 T CA -0.574 61.318 62.100 -0.348 0.000 0.936 284 T CB -0.266 68.513 68.868 -0.149 0.000 1.159 284 T HN 0.504 nan 8.240 nan 0.000 0.519 285 K N 2.360 122.229 120.400 -0.885 0.000 2.491 285 K HA -0.008 4.312 4.320 0.000 0.000 0.279 285 K C 0.023 176.576 176.600 -0.079 0.000 1.026 285 K CA 0.600 56.606 56.287 -0.469 0.000 1.070 285 K CB -0.239 31.959 32.500 -0.503 0.000 0.887 285 K HN 0.461 nan 8.250 nan 0.000 0.481 286 N N 2.117 120.795 118.700 -0.036 0.000 2.708 286 N HA -0.240 4.500 4.740 0.000 0.000 0.249 286 N C 0.135 175.723 175.510 0.130 0.000 1.097 286 N CA 0.251 53.318 53.050 0.030 0.000 0.710 286 N CB -0.574 37.886 38.487 -0.046 0.000 1.032 286 N HN 0.413 nan 8.380 nan 0.000 0.551 287 L N -0.626 120.637 121.223 0.068 0.000 2.446 287 L HA 0.254 4.594 4.340 0.000 0.000 0.219 287 L C 1.607 178.505 176.870 0.047 0.000 1.116 287 L CA 1.865 56.750 54.840 0.074 0.000 0.844 287 L CB -0.089 41.980 42.059 0.017 0.000 0.970 287 L HN 0.430 nan 8.230 nan 0.000 0.457 288 G N -1.413 107.400 108.800 0.023 0.000 2.144 288 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 288 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 288 G C 0.979 175.879 174.900 0.001 0.000 0.988 288 G CA 0.412 45.520 45.100 0.013 0.000 0.659 288 G HN 0.336 nan 8.290 nan 0.000 0.522 289 L N -0.141 121.078 121.223 -0.006 0.000 2.083 289 L HA -0.023 4.317 4.340 0.000 0.000 0.209 289 L C 2.553 179.415 176.870 -0.014 0.000 1.083 289 L CA 2.029 56.862 54.840 -0.011 0.000 0.752 289 L CB -0.361 41.686 42.059 -0.019 0.000 0.899 289 L HN 0.476 nan 8.230 nan 0.000 0.433 290 E N 0.519 120.710 120.200 -0.016 0.000 2.110 290 E HA -0.245 4.105 4.350 0.000 0.000 0.193 290 E C 1.957 178.550 176.600 -0.012 0.000 0.988 290 E CA 1.373 57.763 56.400 -0.016 0.000 0.804 290 E CB 0.189 29.878 29.700 -0.018 0.000 0.745 290 E HN 0.471 nan 8.360 nan 0.000 0.458 291 E N 0.317 120.511 120.200 -0.009 0.000 2.150 291 E HA -0.113 4.237 4.350 0.000 0.000 0.193 291 E C 1.964 178.559 176.600 -0.008 0.000 0.985 291 E CA 0.676 57.072 56.400 -0.007 0.000 0.814 291 E CB -0.019 29.678 29.700 -0.004 0.000 0.752 291 E HN 0.285 nan 8.360 nan 0.000 0.466 292 L N -0.776 120.442 121.223 -0.008 0.000 2.376 292 L HA 0.056 4.396 4.340 0.000 0.000 0.219 292 L C 1.355 178.217 176.870 -0.014 0.000 1.133 292 L CA 0.664 55.498 54.840 -0.010 0.000 0.816 292 L CB -0.238 41.815 42.059 -0.009 0.000 0.933 292 L HN 0.420 nan 8.230 nan 0.000 0.449 293 G N 0.513 109.304 108.800 -0.014 0.000 2.141 293 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 293 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 293 G C 0.179 175.068 174.900 -0.018 0.000 0.982 293 G CA -0.347 44.744 45.100 -0.016 0.000 0.662 293 G HN 0.266 nan 8.290 nan 0.000 0.527 294 I N 1.773 122.332 120.570 -0.018 0.000 2.281 294 I HA 0.263 4.433 4.170 0.000 0.000 0.293 294 I C 0.453 176.559 176.117 -0.018 0.000 1.085 294 I CA -0.259 61.029 61.300 -0.020 0.000 1.257 294 I CB 0.590 38.579 38.000 -0.018 0.000 1.430 294 I HN 0.163 nan 8.210 nan 0.000 0.489 295 E N 6.340 126.529 120.200 -0.019 0.000 2.266 295 E HA 0.453 4.803 4.350 0.000 0.000 0.277 295 E C -0.645 175.945 176.600 -0.017 0.000 1.018 295 E CA -0.661 55.729 56.400 -0.018 0.000 0.840 295 E CB 1.671 31.361 29.700 -0.017 0.000 1.082 295 E HN 0.464 nan 8.360 nan 0.000 0.395 296 L N 2.552 123.764 121.223 -0.017 0.000 2.439 296 L HA 0.171 4.511 4.340 0.000 0.000 0.261 296 L C 0.606 177.468 176.870 -0.014 0.000 1.153 296 L CA -0.722 54.109 54.840 -0.015 0.000 0.808 296 L CB 0.335 42.383 42.059 -0.019 0.000 1.126 296 L HN 0.654 nan 8.230 nan 0.000 0.460 297 D N 1.007 121.400 120.400 -0.011 0.000 2.447 297 D HA 0.151 4.791 4.640 0.000 0.000 0.265 297 D C -1.999 174.295 176.300 -0.011 0.000 1.250 297 D CA -1.766 52.228 54.000 -0.011 0.000 1.046 297 D CB -0.203 40.590 40.800 -0.011 0.000 1.095 297 D HN 0.157 nan 8.370 nan 0.000 0.555 298 P HA -0.063 nan 4.420 nan 0.000 0.219 298 P C 0.844 178.138 177.300 -0.010 0.000 1.146 298 P CA 1.184 64.277 63.100 -0.011 0.000 0.808 298 P CB 0.145 31.838 31.700 -0.010 0.000 0.779 299 R N -1.562 118.933 120.500 -0.008 0.000 2.334 299 R HA 0.287 4.627 4.340 0.000 0.000 0.220 299 R C 1.229 177.529 176.300 -0.000 0.000 0.917 299 R CA 0.787 56.885 56.100 -0.004 0.000 1.073 299 R CB -0.605 29.693 30.300 -0.003 0.000 1.056 299 R HN 0.172 nan 8.270 nan 0.000 0.506 300 G N 2.054 110.852 108.800 -0.004 0.000 2.162 300 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 300 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 300 G C 0.067 174.966 174.900 -0.001 0.000 0.976 300 G CA 0.083 45.180 45.100 -0.005 0.000 0.655 300 G HN 0.325 nan 8.290 nan 0.000 0.533 301 R N -0.514 119.987 120.500 0.002 0.000 2.500 301 R HA 0.632 4.972 4.340 0.000 0.000 0.275 301 R C 0.576 176.879 176.300 0.006 0.000 1.051 301 R CA -0.691 55.414 56.100 0.009 0.000 1.088 301 R CB 0.988 31.292 30.300 0.007 0.000 1.063 301 R HN 0.258 nan 8.270 nan 0.000 0.511 302 I N 3.635 124.215 120.570 0.018 0.000 2.352 302 I HA 0.164 4.334 4.170 0.000 0.000 0.290 302 I C -1.981 174.145 176.117 0.015 0.000 1.036 302 I CA -2.094 59.215 61.300 0.016 0.000 1.336 302 I CB 1.067 39.086 38.000 0.031 0.000 1.407 302 I HN 0.216 nan 8.210 nan 0.000 0.497 303 P HA 0.139 nan 4.420 nan 0.000 0.271 303 P C -0.875 176.413 177.300 -0.020 0.000 1.220 303 P CA -0.109 62.982 63.100 -0.015 0.000 0.768 303 P CB 0.853 32.539 31.700 -0.022 0.000 0.848 304 V N 0.223 120.114 119.914 -0.037 0.000 3.078 304 V HA 0.700 4.820 4.120 0.000 0.000 0.311 304 V C -0.343 175.672 176.094 -0.131 0.000 1.138 304 V CA -1.116 61.146 62.300 -0.064 0.000 1.007 304 V CB 2.117 33.934 31.823 -0.010 0.000 1.045 304 V HN 0.518 nan 8.190 nan 0.000 0.432 305 N N 0.276 118.889 118.700 -0.145 0.000 2.495 305 N HA 0.289 5.029 4.740 0.000 0.000 0.294 305 N C 1.147 176.503 175.510 -0.256 0.000 1.276 305 N CA 0.208 53.166 53.050 -0.155 0.000 0.973 305 N CB -0.151 38.273 38.487 -0.105 0.000 1.143 305 N HN 0.960 nan 8.380 nan 0.000 0.589 306 T N -3.820 110.616 114.554 -0.195 0.000 3.051 306 T HA 0.018 4.368 4.350 0.000 0.000 0.269 306 T C 1.085 175.668 174.700 -0.195 0.000 1.127 306 T CA 0.841 62.799 62.100 -0.236 0.000 1.107 306 T CB -0.161 68.628 68.868 -0.131 0.000 0.898 306 T HN 0.362 nan 8.240 nan 0.000 0.517 307 R N -0.656 119.802 120.500 -0.070 0.000 2.393 307 R HA 0.506 4.846 4.340 0.000 0.000 0.244 307 R C -0.139 176.406 176.300 0.409 0.000 0.920 307 R CA -0.645 55.553 56.100 0.165 0.000 1.076 307 R CB -0.826 29.577 30.300 0.171 0.000 1.119 307 R HN 0.401 nan 8.270 nan 0.000 0.524 308 F N -0.950 119.079 119.950 0.131 0.000 2.953 308 F HA -0.312 4.215 4.527 0.000 0.000 0.292 308 F C -0.141 175.743 175.800 0.139 0.000 0.747 308 F CA 0.575 58.672 58.000 0.161 0.000 1.222 308 F CB -1.704 37.411 39.000 0.192 0.000 1.457 308 F HN 0.142 nan 8.300 nan 0.000 0.383 309 Q N 0.575 120.385 119.800 0.018 0.000 2.314 309 Q HA 0.421 4.761 4.340 0.000 0.000 0.258 309 Q C 1.011 176.907 176.000 -0.174 0.000 0.954 309 Q CA 0.322 55.921 55.803 -0.340 0.000 0.890 309 Q CB 1.273 29.769 28.738 -0.403 0.000 1.210 309 Q HN 0.380 nan 8.270 nan 0.000 0.410 310 T N -1.610 112.839 114.554 -0.175 0.000 2.793 310 T HA 0.093 4.443 4.350 0.000 0.000 0.299 310 T C 1.106 175.739 174.700 -0.111 0.000 1.038 310 T CA -0.590 61.454 62.100 -0.093 0.000 0.948 310 T CB 0.613 69.443 68.868 -0.063 0.000 1.231 310 T HN 0.684 nan 8.240 nan 0.000 0.538 311 K N -0.541 119.813 120.400 -0.076 0.000 2.160 311 K HA -0.019 4.301 4.320 0.000 0.000 0.206 311 K C 0.468 177.022 176.600 -0.078 0.000 1.047 311 K CA 1.065 57.312 56.287 -0.067 0.000 0.930 311 K CB -0.396 32.076 32.500 -0.047 0.000 0.720 311 K HN 0.627 nan 8.250 nan 0.000 0.450 312 I N 3.129 123.647 120.570 -0.086 0.000 2.287 312 I HA 0.086 4.256 4.170 0.000 0.000 0.290 312 I C -1.569 174.458 176.117 -0.151 0.000 1.069 312 I CA -1.989 59.258 61.300 -0.088 0.000 1.237 312 I CB 1.452 39.415 38.000 -0.061 0.000 1.418 312 I HN 0.063 nan 8.210 nan 0.000 0.481 313 P HA -0.227 nan 4.420 nan 0.000 0.219 313 P C 0.592 177.693 177.300 -0.332 0.000 1.145 313 P CA 1.551 64.509 63.100 -0.238 0.000 0.813 313 P CB -0.017 31.604 31.700 -0.132 0.000 0.771 314 N N -0.626 117.963 118.700 -0.186 0.000 2.236 314 N HA 0.057 4.797 4.740 0.000 0.000 0.196 314 N C 0.248 175.752 175.510 -0.011 0.000 1.114 314 N CA -0.155 52.866 53.050 -0.047 0.000 0.859 314 N CB 0.051 38.550 38.487 0.020 0.000 0.982 314 N HN 0.210 nan 8.380 nan 0.000 0.493 315 I N 1.438 121.903 120.570 -0.175 0.000 2.389 315 I HA 0.332 4.502 4.170 0.000 0.000 0.288 315 I C -0.945 175.086 176.117 -0.142 0.000 0.999 315 I CA -0.867 60.410 61.300 -0.038 0.000 1.129 315 I CB 0.905 38.888 38.000 -0.028 0.000 1.288 315 I HN -0.157 nan 8.210 nan 0.000 0.444 316 Y N 4.192 124.499 120.300 0.012 0.000 2.621 316 Y HA 0.848 5.398 4.550 0.000 0.000 0.334 316 Y C 0.178 176.111 175.900 0.054 0.000 1.074 316 Y CA -1.044 57.084 58.100 0.047 0.000 1.149 316 Y CB 1.908 40.395 38.460 0.045 0.000 1.302 316 Y HN 0.543 nan 8.280 nan 0.000 0.501 317 A N 1.316 124.303 122.820 0.279 0.000 2.520 317 A HA 0.860 5.181 4.320 0.000 0.000 0.298 317 A C -1.531 176.201 177.584 0.247 0.000 1.051 317 A CA -0.526 51.627 52.037 0.194 0.000 0.690 317 A CB 1.078 20.161 19.000 0.139 0.000 1.281 317 A HN 0.763 nan 8.150 nan 0.000 0.402 318 I N -1.617 119.029 120.570 0.126 0.000 3.263 318 I HA 0.972 5.142 4.170 0.000 0.000 0.314 318 I C 0.526 176.666 176.117 0.039 0.000 1.269 318 I CA 0.089 61.421 61.300 0.054 0.000 0.942 318 I CB 1.459 39.345 38.000 -0.189 0.000 1.305 318 I HN 2.301 nan 8.210 nan 0.000 0.474 319 G N 1.605 110.418 108.800 0.021 0.000 2.553 319 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 319 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 319 G C 0.135 175.058 174.900 0.038 0.000 1.277 319 G CA 0.615 45.726 45.100 0.017 0.000 0.910 319 G HN 0.897 nan 8.290 nan 0.000 0.576 320 D N 0.263 120.681 120.400 0.031 0.000 2.265 320 D HA -0.043 4.597 4.640 0.000 0.000 0.208 320 D C 2.629 178.960 176.300 0.052 0.000 0.977 320 D CA 1.814 55.836 54.000 0.036 0.000 0.871 320 D CB -0.255 40.569 40.800 0.041 0.000 0.925 320 D HN 0.946 nan 8.370 nan 0.000 0.485 321 V N -1.696 118.257 119.914 0.064 0.000 3.461 321 V HA 0.040 4.160 4.120 0.000 0.000 0.267 321 V C 1.050 177.180 176.094 0.059 0.000 1.186 321 V CA 0.256 62.596 62.300 0.066 0.000 1.154 321 V CB -1.099 30.765 31.823 0.069 0.000 0.802 321 V HN 0.012 nan 8.190 nan 0.000 0.474 322 V N -2.813 117.142 119.914 0.068 0.000 3.166 322 V HA 0.977 5.097 4.120 0.000 0.000 0.317 322 V C 0.509 176.616 176.094 0.021 0.000 1.136 322 V CA -0.874 61.468 62.300 0.070 0.000 1.035 322 V CB 1.088 33.005 31.823 0.158 0.000 1.110 322 V HN 0.473 nan 8.190 nan 0.000 0.450 323 A N 0.416 123.229 122.820 -0.011 0.000 2.492 323 A HA 0.682 5.002 4.320 0.000 0.000 0.236 323 A C 0.938 178.391 177.584 -0.219 0.000 1.078 323 A CA 0.744 52.728 52.037 -0.087 0.000 0.773 323 A CB -0.700 18.247 19.000 -0.090 0.000 1.023 323 A HN 2.999 nan 8.150 nan 0.000 0.504 324 G N 0.007 108.623 108.800 -0.307 0.000 2.541 324 G HA2 0.154 4.114 3.960 0.000 0.000 0.686 324 G HA3 0.154 4.114 3.960 0.000 0.000 0.686 324 G C -2.998 171.761 174.900 -0.235 0.000 1.286 324 G CA -0.436 44.347 45.100 -0.528 0.000 0.894 324 G HN 0.965 nan 8.290 nan 0.000 0.575 325 P HA 0.247 nan 4.420 nan 0.000 0.264 325 P C 0.194 177.459 177.300 -0.059 0.000 1.193 325 P CA 0.175 63.241 63.100 -0.057 0.000 0.763 325 P CB 0.351 32.041 31.700 -0.015 0.000 0.810 326 M N 4.060 123.642 119.600 -0.030 0.000 3.237 326 M HA 0.217 4.697 4.480 0.000 0.000 0.266 326 M C -0.156 176.120 176.300 -0.039 0.000 1.456 326 M CA 0.381 55.667 55.300 -0.023 0.000 1.593 326 M CB -0.611 31.993 32.600 0.008 0.000 1.129 326 M HN 0.201 nan 8.290 nan 0.000 0.547 327 L N -0.301 120.858 121.223 -0.106 0.000 2.370 327 L HA 0.626 4.966 4.340 0.000 0.000 0.266 327 L C 1.090 177.839 176.870 -0.203 0.000 1.002 327 L CA -0.624 54.103 54.840 -0.188 0.000 0.818 327 L CB 1.852 43.665 42.059 -0.409 0.000 1.325 327 L HN 0.519 nan 8.230 nan 0.000 0.418 328 A N 0.795 123.555 122.820 -0.101 0.000 1.883 328 A HA -0.201 4.119 4.320 0.000 0.000 0.217 328 A C 2.004 179.573 177.584 -0.026 0.000 1.186 328 A CA 1.878 53.904 52.037 -0.018 0.000 0.624 328 A CB -0.862 18.179 19.000 0.068 0.000 0.822 328 A HN 0.948 nan 8.150 nan 0.000 0.444 329 H N -0.938 118.136 119.070 0.008 0.000 2.423 329 H HA -0.045 4.511 4.556 0.000 0.000 0.297 329 H C 1.759 177.089 175.328 0.004 0.000 1.075 329 H CA 1.394 57.440 56.048 -0.003 0.000 1.342 329 H CB -0.409 29.350 29.762 -0.004 0.000 1.395 329 H HN 0.442 nan 8.280 nan 0.000 0.530 330 K N 1.890 122.133 120.400 -0.262 0.000 2.025 330 K HA -0.032 4.288 4.320 0.000 0.000 0.207 330 K C 2.351 178.933 176.600 -0.029 0.000 1.049 330 K CA 1.311 57.550 56.287 -0.080 0.000 0.933 330 K CB -0.391 32.059 32.500 -0.083 0.000 0.714 330 K HN 0.298 nan 8.250 nan 0.000 0.438 331 A N 1.570 124.354 122.820 -0.060 0.000 1.902 331 A HA -0.176 4.144 4.320 0.000 0.000 0.217 331 A C 2.011 179.540 177.584 -0.091 0.000 1.181 331 A CA 1.756 53.758 52.037 -0.057 0.000 0.623 331 A CB -0.443 18.533 19.000 -0.041 0.000 0.818 331 A HN 0.538 nan 8.150 nan 0.000 0.443 332 E N -0.314 119.839 120.200 -0.079 0.000 2.051 332 E HA -0.195 4.155 4.350 0.000 0.000 0.192 332 E C 1.569 178.101 176.600 -0.113 0.000 0.991 332 E CA 1.290 57.622 56.400 -0.112 0.000 0.799 332 E CB -0.247 29.400 29.700 -0.088 0.000 0.748 332 E HN 0.564 nan 8.360 nan 0.000 0.449 333 D N 0.726 121.083 120.400 -0.071 0.000 2.117 333 D HA -0.132 4.508 4.640 0.000 0.000 0.197 333 D C 1.685 177.899 176.300 -0.143 0.000 0.987 333 D CA 0.938 54.895 54.000 -0.072 0.000 0.829 333 D CB -0.103 40.686 40.800 -0.019 0.000 0.961 333 D HN 0.198 nan 8.370 nan 0.000 0.460 334 E N -0.024 120.058 120.200 -0.196 0.000 2.110 334 E HA -0.092 4.258 4.350 0.000 0.000 0.193 334 E C 2.171 178.459 176.600 -0.520 0.000 0.988 334 E CA 0.965 57.080 56.400 -0.475 0.000 0.804 334 E CB -0.175 29.235 29.700 -0.483 0.000 0.745 334 E HN 0.314 nan 8.360 nan 0.000 0.458 335 G N 1.291 109.905 108.800 -0.310 0.000 2.404 335 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 335 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 335 G C 1.599 176.370 174.900 -0.215 0.000 1.174 335 G CA 0.469 45.416 45.100 -0.255 0.000 0.780 335 G HN 0.099 nan 8.290 nan 0.000 0.537 336 I N 1.654 122.121 120.570 -0.172 0.000 2.142 336 I HA -0.158 4.012 4.170 0.000 0.000 0.240 336 I C 2.784 178.838 176.117 -0.105 0.000 1.078 336 I CA 1.363 62.593 61.300 -0.117 0.000 1.343 336 I CB -0.270 37.678 38.000 -0.086 0.000 1.046 336 I HN 0.322 nan 8.210 nan 0.000 0.405 337 I N -1.328 119.172 120.570 -0.117 0.000 2.394 337 I HA -0.268 3.902 4.170 0.000 0.000 0.251 337 I C 2.782 178.859 176.117 -0.067 0.000 1.136 337 I CA 1.305 62.567 61.300 -0.064 0.000 1.425 337 I CB -0.891 37.099 38.000 -0.017 0.000 1.079 337 I HN 0.356 nan 8.210 nan 0.000 0.425 338 C N 1.266 120.454 119.300 -0.186 0.000 2.432 338 C HA -0.088 4.372 4.460 0.000 0.000 0.277 338 C C 2.842 177.721 174.990 -0.186 0.000 1.249 338 C CA 1.199 60.122 59.018 -0.159 0.000 1.725 338 C CB -0.912 26.645 27.740 -0.305 0.000 2.028 338 C HN 0.501 nan 8.230 nan 0.000 0.477 339 V N 0.784 120.589 119.914 -0.182 0.000 2.427 339 V HA -0.170 3.950 4.120 0.000 0.000 0.248 339 V C 2.461 178.563 176.094 0.014 0.000 1.051 339 V CA 2.310 64.533 62.300 -0.128 0.000 1.048 339 V CB -0.742 31.031 31.823 -0.084 0.000 0.666 339 V HN 0.606 nan 8.190 nan 0.000 0.456 340 E N 0.133 120.335 120.200 0.004 0.000 2.110 340 E HA -0.163 4.187 4.350 0.000 0.000 0.193 340 E C 2.289 178.918 176.600 0.048 0.000 0.988 340 E CA 1.203 57.624 56.400 0.034 0.000 0.804 340 E CB -0.417 29.290 29.700 0.013 0.000 0.745 340 E HN 0.661 nan 8.360 nan 0.000 0.458 341 G N 1.011 109.829 108.800 0.031 0.000 2.402 341 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 341 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 341 G C 1.541 176.487 174.900 0.076 0.000 1.162 341 G CA 0.481 45.615 45.100 0.058 0.000 0.777 341 G HN 0.096 nan 8.290 nan 0.000 0.539 342 M N 0.857 120.468 119.600 0.018 0.000 2.267 342 M HA -0.020 4.460 4.480 0.000 0.000 0.263 342 M C 2.475 178.925 176.300 0.251 0.000 1.063 342 M CA 1.233 56.550 55.300 0.029 0.000 1.090 342 M CB -0.052 32.395 32.600 -0.255 0.000 1.392 342 M HN 0.293 nan 8.290 nan 0.000 0.422 343 A N -0.339 122.639 122.820 0.262 0.000 2.370 343 A HA 0.470 4.790 4.320 0.000 0.000 0.238 343 A C 1.525 179.164 177.584 0.091 0.000 1.289 343 A CA 0.548 52.703 52.037 0.197 0.000 0.885 343 A CB -0.752 18.292 19.000 0.073 0.000 0.961 343 A HN 0.653 nan 8.150 nan 0.000 0.499 344 G N -1.669 107.189 108.800 0.096 0.000 2.176 344 G HA2 -0.098 3.863 3.960 0.000 0.000 0.253 344 G HA3 -0.098 3.863 3.960 0.000 0.000 0.253 344 G C 0.781 175.709 174.900 0.046 0.000 0.979 344 G CA 0.296 45.435 45.100 0.065 0.000 0.641 344 G HN 1.401 nan 8.290 nan 0.000 0.530 345 G N -0.026 108.801 108.800 0.044 0.000 2.580 345 G HA2 0.734 4.694 3.960 0.000 0.000 0.278 345 G HA3 0.734 4.694 3.960 0.000 0.000 0.278 345 G C 0.614 175.529 174.900 0.025 0.000 1.212 345 G CA 0.429 45.549 45.100 0.034 0.000 0.939 345 G HN 1.515 nan 8.290 nan 0.000 0.513 346 A N -1.062 121.775 122.820 0.028 0.000 2.425 346 A HA 0.500 4.820 4.320 0.000 0.000 0.242 346 A C -0.183 177.363 177.584 -0.064 0.000 1.077 346 A CA -0.057 51.975 52.037 -0.007 0.000 0.781 346 A CB 0.583 19.649 19.000 0.111 0.000 1.020 346 A HN 0.945 nan 8.150 nan 0.000 0.494 347 V N 4.520 124.284 119.914 -0.249 0.000 2.409 347 V HA 0.427 4.547 4.120 0.000 0.000 0.290 347 V C -0.790 175.041 176.094 -0.438 0.000 1.017 347 V CA -0.411 61.786 62.300 -0.171 0.000 0.841 347 V CB 1.049 32.864 31.823 -0.013 0.000 1.003 347 V HN 0.934 nan 8.190 nan 0.000 0.426 348 H N 4.961 124.066 119.070 0.059 0.000 2.856 348 H HA 0.640 5.196 4.556 0.000 0.000 0.355 348 H C -1.091 174.230 175.328 -0.012 0.000 1.079 348 H CA -0.452 55.606 56.048 0.017 0.000 1.240 348 H CB 2.929 32.686 29.762 -0.009 0.000 1.701 348 H HN 0.635 nan 8.280 nan 0.000 0.527 349 I N 2.574 123.172 120.570 0.047 0.000 2.644 349 I HA 0.133 4.303 4.170 0.000 0.000 0.291 349 I C -1.439 174.509 176.117 -0.280 0.000 1.180 349 I CA -0.558 60.666 61.300 -0.127 0.000 1.040 349 I CB 2.193 40.082 38.000 -0.186 0.000 1.255 349 I HN 0.455 nan 8.210 nan 0.000 0.422 350 D N 5.855 126.112 120.400 -0.239 0.000 2.453 350 D HA 0.257 4.897 4.640 0.000 0.000 0.238 350 D C 0.029 176.221 176.300 -0.180 0.000 1.088 350 D CA -0.158 53.734 54.000 -0.181 0.000 0.854 350 D CB 0.751 41.517 40.800 -0.057 0.000 1.076 350 D HN 0.396 nan 8.370 nan 0.000 0.533 351 Y N 2.401 122.745 120.300 0.072 0.000 2.569 351 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 351 Y C 2.051 177.990 175.900 0.065 0.000 1.144 351 Y CA 0.693 58.833 58.100 0.067 0.000 1.321 351 Y CB -0.529 37.971 38.460 0.066 0.000 0.982 351 Y HN 0.441 nan 8.280 nan 0.000 0.558 352 N N -0.824 117.970 118.700 0.158 0.000 2.396 352 N HA -0.102 4.638 4.740 0.000 0.000 0.180 352 N C 0.794 176.360 175.510 0.094 0.000 1.028 352 N CA 1.040 54.166 53.050 0.126 0.000 0.893 352 N CB -0.220 38.324 38.487 0.096 0.000 0.967 352 N HN 0.200 nan 8.380 nan 0.000 0.440 353 C N 0.064 119.404 119.300 0.066 0.000 2.855 353 C HA 0.408 4.868 4.460 0.000 0.000 0.279 353 C C 0.207 175.225 174.990 0.047 0.000 1.270 353 C CA -0.738 58.306 59.018 0.044 0.000 1.702 353 C CB -0.936 26.818 27.740 0.023 0.000 1.949 353 C HN 0.054 nan 8.230 nan 0.000 0.618 354 V N 5.129 125.093 119.914 0.083 0.000 2.372 354 V HA 0.203 4.323 4.120 0.000 0.000 0.261 354 V C -1.528 174.607 176.094 0.069 0.000 1.055 354 V CA -0.891 61.481 62.300 0.120 0.000 0.930 354 V CB 0.403 32.333 31.823 0.178 0.000 1.031 354 V HN 0.337 nan 8.190 nan 0.000 0.479 355 P HA 0.226 nan 4.420 nan 0.000 0.273 355 P C -0.397 176.793 177.300 -0.183 0.000 1.250 355 P CA -0.253 62.762 63.100 -0.141 0.000 0.793 355 P CB 1.047 32.627 31.700 -0.200 0.000 1.011 356 S N -0.400 114.945 115.700 -0.592 0.000 2.521 356 S HA 0.551 5.021 4.470 0.000 0.000 0.295 356 S C -0.682 173.419 174.600 -0.830 0.000 1.098 356 S CA -0.552 57.165 58.200 -0.805 0.000 0.999 356 S CB 1.174 63.397 63.200 -1.629 0.000 1.034 356 S HN 0.242 nan 8.310 nan 0.000 0.483 357 V N 3.918 123.523 119.914 -0.515 0.000 2.841 357 V HA 0.567 4.687 4.120 0.000 0.000 0.310 357 V C -0.976 174.909 176.094 -0.348 0.000 1.090 357 V CA -0.619 61.384 62.300 -0.494 0.000 0.930 357 V CB 1.990 33.434 31.823 -0.631 0.000 1.014 357 V HN 0.800 nan 8.190 nan 0.000 0.425 358 I N 3.729 124.113 120.570 -0.311 0.000 2.389 358 I HA 0.348 4.518 4.170 0.000 0.000 0.288 358 I C -0.676 175.341 176.117 -0.167 0.000 0.999 358 I CA -0.485 60.765 61.300 -0.083 0.000 1.129 358 I CB 1.669 39.668 38.000 -0.002 0.000 1.288 358 I HN 0.634 nan 8.210 nan 0.000 0.444 359 Y N 4.010 124.335 120.300 0.040 0.000 2.627 359 Y HA 0.040 4.590 4.550 0.000 0.000 0.339 359 Y C 1.685 177.626 175.900 0.067 0.000 1.137 359 Y CA -0.520 57.596 58.100 0.028 0.000 1.361 359 Y CB -0.706 37.760 38.460 0.010 0.000 1.180 359 Y HN 0.541 nan 8.280 nan 0.000 0.512 360 T N -2.954 111.728 114.554 0.214 0.000 2.753 360 T HA 0.142 4.492 4.350 0.000 0.000 0.309 360 T C -0.527 174.286 174.700 0.188 0.000 1.043 360 T CA -0.491 61.765 62.100 0.260 0.000 0.964 360 T CB 0.846 69.969 68.868 0.426 0.000 1.206 360 T HN 0.377 nan 8.240 nan 0.000 0.528 361 H N 1.309 120.448 119.070 0.115 0.000 2.906 361 H HA 0.459 5.015 4.556 0.000 0.000 0.324 361 H C -2.673 172.730 175.328 0.126 0.000 0.973 361 H CA -1.862 54.195 56.048 0.014 0.000 1.321 361 H CB 1.213 30.883 29.762 -0.153 0.000 1.535 361 H HN 0.461 nan 8.280 nan 0.000 0.518 362 P HA 0.050 nan 4.420 nan 0.000 0.272 362 P C -0.563 176.658 177.300 -0.132 0.000 1.230 362 P CA -0.194 62.681 63.100 -0.375 0.000 0.788 362 P CB 1.631 33.194 31.700 -0.229 0.000 0.949 363 E N -0.051 120.034 120.200 -0.191 0.000 2.345 363 E HA 0.390 4.740 4.350 0.000 0.000 0.259 363 E C -0.519 175.939 176.600 -0.236 0.000 1.117 363 E CA -0.950 55.336 56.400 -0.189 0.000 0.913 363 E CB 0.818 30.382 29.700 -0.226 0.000 1.057 363 E HN 0.181 nan 8.360 nan 0.000 0.432 364 V N 0.492 120.230 119.914 -0.293 0.000 2.604 364 V HA 0.740 4.860 4.120 0.000 0.000 0.305 364 V C -0.581 175.461 176.094 -0.087 0.000 1.043 364 V CA -0.754 61.414 62.300 -0.221 0.000 0.888 364 V CB 1.451 33.038 31.823 -0.394 0.000 0.995 364 V HN 0.778 nan 8.190 nan 0.000 0.429 365 A N 4.127 126.985 122.820 0.063 0.000 2.547 365 A HA 0.963 5.283 4.320 0.000 0.000 0.297 365 A C -1.603 176.088 177.584 0.179 0.000 1.056 365 A CA -0.614 51.403 52.037 -0.032 0.000 0.688 365 A CB 1.565 20.466 19.000 -0.163 0.000 1.282 365 A HN 1.520 nan 8.150 nan 0.000 0.400 366 W N 0.440 121.669 121.300 -0.119 0.000 3.137 366 W HA 0.772 5.432 4.660 0.000 0.000 0.324 366 W C -1.943 174.488 176.519 -0.146 0.000 1.253 366 W CA -1.171 56.061 57.345 -0.188 0.000 1.183 366 W CB 1.172 30.526 29.460 -0.177 0.000 1.424 366 W HN 1.023 nan 8.180 nan 0.000 0.566 367 V N 2.631 122.537 119.914 -0.013 0.000 3.048 367 V HA 0.840 4.960 4.120 0.000 0.000 0.303 367 V C 0.221 176.339 176.094 0.040 0.000 1.214 367 V CA 0.402 62.697 62.300 -0.008 0.000 0.984 367 V CB 1.356 33.150 31.823 -0.048 0.000 1.054 367 V HN 2.211 nan 8.190 nan 0.000 0.430 368 G N 5.006 113.862 108.800 0.092 0.000 2.568 368 G HA2 -0.075 3.885 3.960 0.000 0.000 0.222 368 G HA3 -0.075 3.885 3.960 0.000 0.000 0.222 368 G C -0.905 174.087 174.900 0.152 0.000 1.321 368 G CA -0.081 45.077 45.100 0.096 0.000 0.893 368 G HN 0.891 nan 8.290 nan 0.000 0.569 369 K N 0.546 121.024 120.400 0.129 0.000 2.098 369 K HA 0.649 4.969 4.320 0.000 0.000 0.261 369 K C 0.857 177.572 176.600 0.191 0.000 0.987 369 K CA 0.161 56.523 56.287 0.124 0.000 0.916 369 K CB 1.512 34.036 32.500 0.040 0.000 1.039 369 K HN 1.078 nan 8.250 nan 0.000 0.455 370 S N -0.068 115.668 115.700 0.060 0.000 2.693 370 S HA 0.206 4.676 4.470 0.000 0.000 0.276 370 S C 0.981 175.431 174.600 -0.250 0.000 1.192 370 S CA -0.598 57.505 58.200 -0.160 0.000 0.994 370 S CB 1.234 64.290 63.200 -0.240 0.000 1.012 370 S HN 0.535 nan 8.310 nan 0.000 0.550 371 E N 0.539 120.527 120.200 -0.353 0.000 2.110 371 E HA -0.169 4.181 4.350 0.000 0.000 0.193 371 E C 1.647 178.142 176.600 -0.175 0.000 0.988 371 E CA 1.441 57.639 56.400 -0.337 0.000 0.804 371 E CB -0.172 29.408 29.700 -0.199 0.000 0.745 371 E HN 0.700 nan 8.360 nan 0.000 0.458 372 E N 0.846 120.956 120.200 -0.149 0.000 2.110 372 E HA -0.175 4.175 4.350 0.000 0.000 0.193 372 E C 1.951 178.517 176.600 -0.056 0.000 0.988 372 E CA 0.945 57.294 56.400 -0.085 0.000 0.804 372 E CB -0.071 29.564 29.700 -0.108 0.000 0.745 372 E HN 0.267 nan 8.360 nan 0.000 0.458 373 Q N -0.115 119.643 119.800 -0.070 0.000 2.046 373 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 373 Q C 2.209 178.199 176.000 -0.017 0.000 0.975 373 Q CA 0.937 56.723 55.803 -0.028 0.000 0.836 373 Q CB -0.104 28.627 28.738 -0.011 0.000 0.896 373 Q HN 0.287 nan 8.270 nan 0.000 0.428 374 L N 0.505 121.691 121.223 -0.061 0.000 2.083 374 L HA -0.217 4.123 4.340 0.000 0.000 0.209 374 L C 2.322 179.247 176.870 0.090 0.000 1.083 374 L CA 1.217 56.043 54.840 -0.023 0.000 0.752 374 L CB -0.331 41.599 42.059 -0.216 0.000 0.899 374 L HN 0.150 nan 8.230 nan 0.000 0.433 375 K N 0.432 120.892 120.400 0.099 0.000 2.002 375 K HA -0.210 4.110 4.320 0.000 0.000 0.209 375 K C 2.011 178.650 176.600 0.065 0.000 1.048 375 K CA 1.869 58.229 56.287 0.122 0.000 0.930 375 K CB -0.095 32.466 32.500 0.101 0.000 0.714 375 K HN 0.456 nan 8.250 nan 0.000 0.438 376 E N 0.689 120.911 120.200 0.038 0.000 2.265 376 E HA -0.200 4.150 4.350 0.000 0.000 0.196 376 E C 1.190 177.810 176.600 0.033 0.000 0.996 376 E CA 1.224 57.641 56.400 0.028 0.000 0.832 376 E CB -0.040 29.671 29.700 0.018 0.000 0.756 376 E HN 0.353 nan 8.360 nan 0.000 0.491 377 E N 0.058 120.281 120.200 0.039 0.000 2.442 377 E HA 0.073 4.423 4.350 0.000 0.000 0.195 377 E C 0.996 177.624 176.600 0.047 0.000 1.030 377 E CA 0.267 56.692 56.400 0.041 0.000 0.869 377 E CB 0.362 30.086 29.700 0.041 0.000 0.857 377 E HN 0.508 nan 8.360 nan 0.000 0.505 378 G N 1.614 110.449 108.800 0.059 0.000 2.159 378 G HA2 -0.239 3.721 3.960 0.000 0.000 0.256 378 G HA3 -0.239 3.721 3.960 0.000 0.000 0.256 378 G C 0.266 175.210 174.900 0.074 0.000 0.977 378 G CA -0.115 45.019 45.100 0.057 0.000 0.652 378 G HN 0.149 nan 8.290 nan 0.000 0.531 379 I N 1.263 121.896 120.570 0.105 0.000 2.598 379 I HA 0.208 4.378 4.170 0.000 0.000 0.284 379 I C 0.875 177.105 176.117 0.190 0.000 1.140 379 I CA -0.454 60.923 61.300 0.129 0.000 1.420 379 I CB 0.605 38.682 38.000 0.129 0.000 1.387 379 I HN 0.328 nan 8.210 nan 0.000 0.553 380 E N 7.061 127.327 120.200 0.109 0.000 2.257 380 E HA 0.267 4.617 4.350 0.000 0.000 0.278 380 E C -1.207 175.459 176.600 0.110 0.000 1.049 380 E CA -0.149 56.276 56.400 0.042 0.000 0.876 380 E CB 0.511 30.213 29.700 0.003 0.000 1.035 380 E HN 0.462 nan 8.360 nan 0.000 0.419 381 Y N 1.579 121.882 120.300 0.004 0.000 2.644 381 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 381 Y C -1.179 174.722 175.900 0.002 0.000 1.119 381 Y CA -1.436 56.669 58.100 0.007 0.000 1.060 381 Y CB 0.851 39.319 38.460 0.014 0.000 1.294 381 Y HN 0.325 nan 8.280 nan 0.000 0.472 382 K N 0.714 121.247 120.400 0.221 0.000 2.350 382 K HA 0.892 5.212 4.320 0.000 0.000 0.241 382 K C -1.775 174.963 176.600 0.230 0.000 0.994 382 K CA -1.097 55.264 56.287 0.123 0.000 0.839 382 K CB 2.580 35.113 32.500 0.054 0.000 1.244 382 K HN 0.527 nan 8.250 nan 0.000 0.443 383 V N 0.044 120.044 119.914 0.144 0.000 2.735 383 V HA 0.680 4.800 4.120 0.000 0.000 0.310 383 V C -0.266 175.877 176.094 0.081 0.000 1.061 383 V CA -0.754 61.627 62.300 0.134 0.000 0.913 383 V CB 1.865 33.773 31.823 0.141 0.000 1.005 383 V HN 0.987 nan 8.190 nan 0.000 0.428 384 G N 2.704 111.546 108.800 0.070 0.000 2.666 384 G HA2 0.723 4.683 3.960 0.000 0.000 0.303 384 G HA3 0.723 4.683 3.960 0.000 0.000 0.303 384 G C -1.162 173.775 174.900 0.062 0.000 1.412 384 G CA -0.654 44.482 45.100 0.060 0.000 0.979 384 G HN 0.606 nan 8.290 nan 0.000 0.507 385 K N 0.778 121.228 120.400 0.085 0.000 2.385 385 K HA 0.652 4.972 4.320 0.000 0.000 0.248 385 K C -1.966 174.700 176.600 0.109 0.000 0.955 385 K CA -0.844 55.482 56.287 0.065 0.000 0.816 385 K CB 3.005 35.526 32.500 0.036 0.000 1.250 385 K HN 0.382 nan 8.250 nan 0.000 0.434 386 F N 3.591 123.446 119.950 -0.158 0.000 2.607 386 F HA 0.328 4.855 4.527 0.000 0.000 0.322 386 F C -2.628 172.920 175.800 -0.420 0.000 1.176 386 F CA -1.869 55.977 58.000 -0.256 0.000 0.977 386 F CB 1.873 40.741 39.000 -0.219 0.000 1.242 386 F HN 0.302 nan 8.300 nan 0.000 0.465 387 P HA 0.177 nan 4.420 nan 0.000 0.284 387 P C 0.321 177.320 177.300 -0.502 0.000 1.253 387 P CA -0.103 62.587 63.100 -0.684 0.000 0.800 387 P CB 1.003 32.215 31.700 -0.813 0.000 0.961 388 F N 1.669 121.549 119.950 -0.117 0.000 2.546 388 F HA -0.060 4.467 4.527 0.000 0.000 0.298 388 F C 2.510 178.290 175.800 -0.033 0.000 1.120 388 F CA 1.371 59.370 58.000 -0.001 0.000 1.456 388 F CB -1.086 37.925 39.000 0.018 0.000 1.088 388 F HN 0.363 nan 8.300 nan 0.000 0.572 389 A N -0.229 122.600 122.820 0.015 0.000 2.019 389 A HA 0.033 4.353 4.320 0.000 0.000 0.219 389 A C 2.247 179.825 177.584 -0.010 0.000 1.164 389 A CA 1.507 53.542 52.037 -0.002 0.000 0.644 389 A CB -0.859 18.106 19.000 -0.058 0.000 0.805 389 A HN 0.242 nan 8.150 nan 0.000 0.449 390 A N -0.661 122.082 122.820 -0.128 0.000 2.308 390 A HA 0.153 4.473 4.320 0.000 0.000 0.217 390 A C 0.806 178.553 177.584 0.272 0.000 1.216 390 A CA -0.174 51.854 52.037 -0.016 0.000 0.864 390 A CB -0.323 18.509 19.000 -0.281 0.000 0.902 390 A HN 0.503 nan 8.150 nan 0.000 0.499 391 N N 0.316 119.207 118.700 0.318 0.000 2.444 391 N HA 0.123 4.863 4.740 0.000 0.000 0.271 391 N C 0.519 176.176 175.510 0.245 0.000 1.069 391 N CA 0.159 53.432 53.050 0.372 0.000 0.965 391 N CB 1.141 39.891 38.487 0.438 0.000 1.092 391 N HN 0.084 nan 8.380 nan 0.000 0.476 392 S N 3.662 119.489 115.700 0.212 0.000 2.359 392 S HA -0.159 4.311 4.470 0.000 0.000 0.224 392 S C 1.738 176.388 174.600 0.083 0.000 1.035 392 S CA 1.078 59.367 58.200 0.150 0.000 1.018 392 S CB -0.114 63.195 63.200 0.181 0.000 0.876 392 S HN 0.666 nan 8.310 nan 0.000 0.448 393 R N 0.892 121.426 120.500 0.057 0.000 2.081 393 R HA -0.051 4.289 4.340 0.000 0.000 0.235 393 R C 2.415 178.755 176.300 0.068 0.000 1.131 393 R CA 1.243 57.363 56.100 0.034 0.000 0.960 393 R CB -0.454 29.859 30.300 0.022 0.000 0.856 393 R HN 0.386 nan 8.270 nan 0.000 0.436 394 A N 0.970 123.862 122.820 0.119 0.000 1.902 394 A HA -0.212 4.108 4.320 0.000 0.000 0.217 394 A C 2.031 179.673 177.584 0.097 0.000 1.181 394 A CA 1.757 53.859 52.037 0.108 0.000 0.623 394 A CB -0.391 18.730 19.000 0.202 0.000 0.818 394 A HN 0.201 nan 8.150 nan 0.000 0.443 395 K N -0.328 120.138 120.400 0.110 0.000 2.057 395 K HA -0.058 4.262 4.320 0.000 0.000 0.206 395 K C 1.925 178.565 176.600 0.068 0.000 1.050 395 K CA 2.159 58.500 56.287 0.089 0.000 0.935 395 K CB -0.950 31.608 32.500 0.097 0.000 0.715 395 K HN 0.409 nan 8.250 nan 0.000 0.439 396 T N 0.934 115.524 114.554 0.060 0.000 2.881 396 T HA -0.069 4.281 4.350 0.000 0.000 0.270 396 T C 0.894 175.616 174.700 0.037 0.000 1.068 396 T CA 1.583 63.708 62.100 0.043 0.000 1.131 396 T CB -0.296 68.590 68.868 0.031 0.000 0.871 396 T HN 0.284 nan 8.240 nan 0.000 0.479 397 N N 0.831 119.557 118.700 0.044 0.000 2.336 397 N HA 0.434 5.174 4.740 0.000 0.000 0.189 397 N C 0.771 176.317 175.510 0.060 0.000 1.113 397 N CA 0.523 53.601 53.050 0.047 0.000 0.858 397 N CB 0.007 38.525 38.487 0.051 0.000 0.970 397 N HN 0.362 nan 8.380 nan 0.000 0.471 398 A N 0.694 123.550 122.820 0.060 0.000 2.739 398 A HA -0.205 4.115 4.320 0.000 0.000 0.296 398 A C -0.168 177.466 177.584 0.083 0.000 1.488 398 A CA 0.980 53.056 52.037 0.066 0.000 0.746 398 A CB -1.945 17.089 19.000 0.056 0.000 1.047 398 A HN 0.295 nan 8.150 nan 0.000 0.477 399 D N -0.246 120.203 120.400 0.081 0.000 2.621 399 D HA 0.416 5.056 4.640 0.000 0.000 0.274 399 D C 0.999 177.321 176.300 0.036 0.000 1.215 399 D CA 0.560 54.612 54.000 0.086 0.000 0.810 399 D CB 0.166 41.029 40.800 0.106 0.000 1.248 399 D HN 0.562 nan 8.370 nan 0.000 0.517 400 T N -1.863 112.727 114.554 0.060 0.000 3.134 400 T HA 0.203 4.553 4.350 0.000 0.000 0.260 400 T C 0.437 175.196 174.700 0.099 0.000 1.027 400 T CA -0.527 61.625 62.100 0.088 0.000 0.913 400 T CB 0.109 69.031 68.868 0.090 0.000 1.046 400 T HN -0.049 nan 8.240 nan 0.000 0.553 401 D N 2.127 122.558 120.400 0.051 0.000 2.443 401 D HA 0.495 5.135 4.640 0.000 0.000 0.239 401 D C 1.140 177.521 176.300 0.135 0.000 1.136 401 D CA 1.610 55.648 54.000 0.064 0.000 0.879 401 D CB 0.790 41.605 40.800 0.024 0.000 1.195 401 D HN 0.650 nan 8.370 nan 0.000 0.443 402 G N 0.500 109.398 108.800 0.163 0.000 2.610 402 G HA2 0.130 4.090 3.960 0.000 0.000 0.304 402 G HA3 0.130 4.090 3.960 0.000 0.000 0.304 402 G C -0.550 174.496 174.900 0.244 0.000 1.309 402 G CA -0.100 45.150 45.100 0.250 0.000 0.906 402 G HN 0.762 nan 8.290 nan 0.000 0.521 403 M N -3.073 116.639 119.600 0.187 0.000 2.949 403 M HA 0.749 5.229 4.480 0.000 0.000 0.270 403 M C -1.251 174.988 176.300 -0.101 0.000 1.221 403 M CA -1.202 54.009 55.300 -0.147 0.000 0.818 403 M CB 1.725 34.251 32.600 -0.122 0.000 1.635 403 M HN 1.031 nan 8.290 nan 0.000 0.492 404 V N 1.422 121.226 119.914 -0.182 0.000 2.513 404 V HA 0.657 4.777 4.120 0.000 0.000 0.299 404 V C -0.754 175.362 176.094 0.035 0.000 1.035 404 V CA -0.457 61.839 62.300 -0.006 0.000 0.889 404 V CB 1.777 33.599 31.823 -0.001 0.000 0.988 404 V HN 0.800 nan 8.190 nan 0.000 0.440 405 K N 4.692 125.154 120.400 0.104 0.000 2.463 405 K HA 0.613 4.933 4.320 0.000 0.000 0.255 405 K C -1.568 175.117 176.600 0.140 0.000 0.942 405 K CA -0.604 55.743 56.287 0.100 0.000 0.814 405 K CB 1.298 33.852 32.500 0.089 0.000 1.122 405 K HN 0.479 nan 8.250 nan 0.000 0.425 406 I N 5.740 126.358 120.570 0.080 0.000 2.404 406 I HA 0.340 4.510 4.170 0.000 0.000 0.293 406 I C -0.479 175.685 176.117 0.078 0.000 0.992 406 I CA -0.860 60.479 61.300 0.064 0.000 1.149 406 I CB 1.465 39.440 38.000 -0.043 0.000 1.315 406 I HN 0.620 nan 8.210 nan 0.000 0.446 407 L N 5.494 126.767 121.223 0.084 0.000 2.298 407 L HA 0.670 5.010 4.340 0.000 0.000 0.284 407 L C 0.443 177.354 176.870 0.067 0.000 1.013 407 L CA -0.417 54.457 54.840 0.056 0.000 0.824 407 L CB 1.784 43.802 42.059 -0.069 0.000 1.221 407 L HN 0.684 nan 8.230 nan 0.000 0.418 408 G N 1.507 110.371 108.800 0.106 0.000 2.453 408 G HA2 0.353 4.313 3.960 0.000 0.000 0.323 408 G HA3 0.353 4.313 3.960 0.000 0.000 0.323 408 G C -1.167 173.810 174.900 0.128 0.000 1.198 408 G CA -0.387 44.769 45.100 0.092 0.000 0.959 408 G HN 0.384 nan 8.290 nan 0.000 0.482 409 Q N 0.576 120.435 119.800 0.099 0.000 2.289 409 Q HA 0.048 4.388 4.340 0.000 0.000 0.273 409 Q C 1.393 177.441 176.000 0.079 0.000 1.029 409 Q CA -0.267 55.598 55.803 0.103 0.000 0.896 409 Q CB 1.541 30.323 28.738 0.074 0.000 1.182 409 Q HN 0.670 nan 8.270 nan 0.000 0.385 410 K N 2.716 123.160 120.400 0.074 0.000 2.089 410 K HA -0.237 4.083 4.320 0.000 0.000 0.210 410 K C 1.597 178.210 176.600 0.022 0.000 1.048 410 K CA 2.630 58.937 56.287 0.033 0.000 0.926 410 K CB -0.102 32.399 32.500 0.002 0.000 0.714 410 K HN 0.628 nan 8.250 nan 0.000 0.448 411 S N -1.670 114.045 115.700 0.025 0.000 2.398 411 S HA -0.065 4.405 4.470 0.000 0.000 0.220 411 S C 2.079 176.694 174.600 0.024 0.000 1.046 411 S CA 0.840 59.051 58.200 0.019 0.000 0.953 411 S CB -0.805 62.404 63.200 0.016 0.000 0.856 411 S HN 0.497 nan 8.310 nan 0.000 0.506 412 T N -1.350 113.222 114.554 0.030 0.000 3.023 412 T HA 0.072 4.422 4.350 0.000 0.000 0.266 412 T C 0.751 175.472 174.700 0.035 0.000 1.093 412 T CA 1.127 63.246 62.100 0.031 0.000 1.129 412 T CB -0.705 68.183 68.868 0.033 0.000 0.899 412 T HN 0.385 nan 8.240 nan 0.000 0.491 413 D N 0.315 120.739 120.400 0.039 0.000 3.090 413 D HA -0.174 4.466 4.640 0.000 0.000 0.215 413 D C -0.108 176.218 176.300 0.043 0.000 1.140 413 D CA 0.456 54.480 54.000 0.041 0.000 0.937 413 D CB -1.498 39.323 40.800 0.036 0.000 1.108 413 D HN 0.549 nan 8.370 nan 0.000 0.420 414 R N -0.019 120.509 120.500 0.047 0.000 2.442 414 R HA 0.363 4.703 4.340 0.000 0.000 0.291 414 R C 0.071 176.404 176.300 0.054 0.000 1.069 414 R CA -0.502 55.627 56.100 0.050 0.000 1.022 414 R CB 1.033 31.362 30.300 0.048 0.000 0.976 414 R HN -0.029 nan 8.270 nan 0.000 0.443 415 V N 5.976 125.924 119.914 0.056 0.000 2.529 415 V HA -0.055 4.065 4.120 0.000 0.000 0.292 415 V C 1.398 177.530 176.094 0.063 0.000 1.028 415 V CA 0.645 62.980 62.300 0.059 0.000 1.074 415 V CB 0.735 32.601 31.823 0.071 0.000 0.958 415 V HN 0.759 nan 8.190 nan 0.000 0.481 416 L N 3.735 124.992 121.223 0.058 0.000 2.537 416 L HA 0.491 4.831 4.340 0.000 0.000 0.224 416 L C 0.971 177.874 176.870 0.056 0.000 1.065 416 L CA 0.652 55.522 54.840 0.050 0.000 0.860 416 L CB 0.537 42.614 42.059 0.032 0.000 1.086 416 L HN 0.798 nan 8.230 nan 0.000 0.482 417 G N -0.146 108.694 108.800 0.066 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 -1.945 172.980 174.900 0.042 0.000 1.448 417 G CA -0.041 45.100 45.100 0.068 0.000 0.911 417 G HN -0.018 nan 8.290 nan 0.000 0.528 418 A N 1.823 124.567 122.820 -0.126 0.000 2.343 418 A HA 0.851 5.171 4.320 0.000 0.000 0.308 418 A C -1.008 176.377 177.584 -0.332 0.000 1.092 418 A CA -0.713 51.309 52.037 -0.024 0.000 0.751 418 A CB 1.165 20.289 19.000 0.208 0.000 1.203 418 A HN 0.742 nan 8.150 nan 0.000 0.452 419 H N 2.128 121.298 119.070 0.168 0.000 2.689 419 H HA 0.517 5.073 4.556 0.000 0.000 0.346 419 H C -1.372 174.041 175.328 0.141 0.000 1.037 419 H CA -0.262 55.878 56.048 0.153 0.000 1.234 419 H CB 1.740 31.527 29.762 0.042 0.000 1.572 419 H HN 0.547 nan 8.280 nan 0.000 0.524 420 I N 3.893 124.595 120.570 0.220 0.000 2.466 420 I HA 0.155 4.325 4.170 0.000 0.000 0.289 420 I C -0.858 175.362 176.117 0.171 0.000 1.026 420 I CA -0.699 60.726 61.300 0.209 0.000 1.078 420 I CB 2.349 40.464 38.000 0.192 0.000 1.249 420 I HN 0.211 nan 8.210 nan 0.000 0.429 421 L N 6.719 128.071 121.223 0.214 0.000 2.342 421 L HA 0.994 5.334 4.340 0.000 0.000 0.276 421 L C -0.089 176.916 176.870 0.224 0.000 0.997 421 L CA 0.404 55.320 54.840 0.126 0.000 0.838 421 L CB 1.086 43.201 42.059 0.093 0.000 1.224 421 L HN 0.814 nan 8.230 nan 0.000 0.416 422 G N 4.269 113.069 108.800 -0.000 0.000 2.340 422 G HA2 0.125 4.085 3.960 0.000 0.000 0.282 422 G HA3 0.125 4.085 3.960 0.000 0.000 0.282 422 G C -3.349 171.267 174.900 -0.473 0.000 1.312 422 G CA -0.592 44.353 45.100 -0.260 0.000 0.942 422 G HN 0.482 nan 8.290 nan 0.000 0.495 423 P HA 0.353 nan 4.420 nan 0.000 0.267 423 P C 0.997 178.061 177.300 -0.393 0.000 1.205 423 P CA 1.798 64.611 63.100 -0.479 0.000 0.765 423 P CB 0.873 32.323 31.700 -0.417 0.000 0.828 424 G N 2.848 111.528 108.800 -0.200 0.000 2.153 424 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 424 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 424 G C 1.072 175.911 174.900 -0.102 0.000 0.994 424 G CA 0.448 45.477 45.100 -0.119 0.000 0.698 424 G HN 0.699 nan 8.290 nan 0.000 0.521 425 A N 0.128 122.870 122.820 -0.131 0.000 1.865 425 A HA 0.228 4.548 4.320 0.000 0.000 0.217 425 A C 2.888 180.378 177.584 -0.157 0.000 1.191 425 A CA 2.407 54.385 52.037 -0.098 0.000 0.623 425 A CB -1.128 17.808 19.000 -0.108 0.000 0.826 425 A HN 1.663 nan 8.150 nan 0.000 0.444 426 G N -0.582 108.078 108.800 -0.232 0.000 2.469 426 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 426 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 426 G C 1.424 176.222 174.900 -0.171 0.000 1.150 426 G CA 1.197 46.125 45.100 -0.287 0.000 0.763 426 G HN 0.499 nan 8.290 nan 0.000 0.561 427 E N -0.167 119.966 120.200 -0.112 0.000 2.051 427 E HA -0.005 4.345 4.350 0.000 0.000 0.189 427 E C 2.388 178.918 176.600 -0.117 0.000 0.979 427 E CA 0.440 56.788 56.400 -0.087 0.000 0.803 427 E CB -0.507 29.163 29.700 -0.050 0.000 0.761 427 E HN 0.484 nan 8.360 nan 0.000 0.451 428 M N 0.720 120.250 119.600 -0.117 0.000 2.202 428 M HA -0.126 4.354 4.480 0.000 0.000 0.262 428 M C 2.162 178.295 176.300 -0.279 0.000 1.063 428 M CA 0.926 56.128 55.300 -0.165 0.000 1.097 428 M CB 0.027 32.579 32.600 -0.081 0.000 1.382 428 M HN -0.042 nan 8.290 nan 0.000 0.413 429 V N 1.365 121.145 119.914 -0.222 0.000 2.720 429 V HA -0.252 3.868 4.120 0.000 0.000 0.256 429 V C 1.704 177.663 176.094 -0.225 0.000 1.082 429 V CA 1.764 63.925 62.300 -0.231 0.000 1.101 429 V CB -0.787 30.915 31.823 -0.203 0.000 0.693 429 V HN 0.573 nan 8.190 nan 0.000 0.479 430 N N 0.295 118.874 118.700 -0.203 0.000 2.270 430 N HA -0.167 4.573 4.740 0.000 0.000 0.181 430 N C 1.787 177.202 175.510 -0.158 0.000 1.016 430 N CA 1.544 54.499 53.050 -0.159 0.000 0.870 430 N CB -0.128 38.280 38.487 -0.132 0.000 0.979 430 N HN 0.798 nan 8.380 nan 0.000 0.431 431 E N 1.323 121.391 120.200 -0.221 0.000 2.150 431 E HA -0.062 4.288 4.350 0.000 0.000 0.193 431 E C 1.845 178.317 176.600 -0.213 0.000 0.985 431 E CA 0.980 57.255 56.400 -0.210 0.000 0.814 431 E CB -0.005 29.545 29.700 -0.250 0.000 0.752 431 E HN 0.237 nan 8.360 nan 0.000 0.466 432 A N 1.363 123.960 122.820 -0.371 0.000 1.898 432 A HA 0.008 4.328 4.320 0.000 0.000 0.216 432 A C 2.471 180.046 177.584 -0.014 0.000 1.181 432 A CA 1.608 53.541 52.037 -0.174 0.000 0.620 432 A CB -0.820 18.051 19.000 -0.215 0.000 0.819 432 A HN 0.443 nan 8.150 nan 0.000 0.442 433 A N -0.400 122.383 122.820 -0.063 0.000 1.933 433 A HA -0.033 4.287 4.320 0.000 0.000 0.218 433 A C 2.114 179.711 177.584 0.022 0.000 1.175 433 A CA 1.734 53.760 52.037 -0.019 0.000 0.628 433 A CB -0.592 18.380 19.000 -0.047 0.000 0.814 433 A HN 0.732 nan 8.150 nan 0.000 0.444 434 L N -0.163 121.067 121.223 0.011 0.000 2.046 434 L HA -0.041 4.299 4.340 0.000 0.000 0.208 434 L C 2.602 179.539 176.870 0.110 0.000 1.077 434 L CA 2.194 57.067 54.840 0.054 0.000 0.747 434 L CB -0.972 41.092 42.059 0.008 0.000 0.896 434 L HN 0.333 nan 8.230 nan 0.000 0.432 435 A N -0.308 122.574 122.820 0.103 0.000 1.883 435 A HA -0.195 4.125 4.320 0.000 0.000 0.217 435 A C 2.312 179.989 177.584 0.155 0.000 1.186 435 A CA 2.113 54.242 52.037 0.153 0.000 0.624 435 A CB -0.991 18.143 19.000 0.223 0.000 0.822 435 A HN 0.508 nan 8.150 nan 0.000 0.444 436 L N -0.831 120.465 121.223 0.122 0.000 2.046 436 L HA -0.224 4.116 4.340 0.000 0.000 0.208 436 L C 2.707 179.626 176.870 0.082 0.000 1.077 436 L CA 1.874 56.771 54.840 0.094 0.000 0.747 436 L CB -0.503 41.599 42.059 0.070 0.000 0.896 436 L HN 0.588 nan 8.230 nan 0.000 0.432 437 E N -0.028 120.224 120.200 0.088 0.000 2.118 437 E HA -0.273 4.077 4.350 0.000 0.000 0.195 437 E C 1.862 178.471 176.600 0.016 0.000 0.992 437 E CA 1.670 58.101 56.400 0.051 0.000 0.804 437 E CB -0.326 29.418 29.700 0.074 0.000 0.741 437 E HN 0.453 nan 8.360 nan 0.000 0.458 438 Y N -0.384 119.922 120.300 0.010 0.000 2.546 438 Y HA 0.208 4.758 4.550 0.000 0.000 0.287 438 Y C 1.334 177.243 175.900 0.014 0.000 1.158 438 Y CA 0.940 59.046 58.100 0.010 0.000 1.307 438 Y CB 0.465 38.934 38.460 0.015 0.000 1.036 438 Y HN 0.242 nan 8.280 nan 0.000 0.532 439 G N 0.552 109.416 108.800 0.106 0.000 2.246 439 G HA2 -0.195 3.765 3.960 0.000 0.000 0.273 439 G HA3 -0.195 3.765 3.960 0.000 0.000 0.273 439 G C 0.325 175.287 174.900 0.103 0.000 1.055 439 G CA -0.018 45.127 45.100 0.074 0.000 0.851 439 G HN 0.639 nan 8.290 nan 0.000 0.500 440 A N -0.190 122.709 122.820 0.132 0.000 2.448 440 A HA 0.707 5.027 4.320 0.000 0.000 0.239 440 A C 1.117 178.748 177.584 0.078 0.000 1.080 440 A CA 0.944 53.048 52.037 0.113 0.000 0.779 440 A CB 0.348 19.420 19.000 0.119 0.000 1.026 440 A HN 2.107 nan 8.150 nan 0.000 0.499 441 S N -0.199 115.538 115.700 0.061 0.000 2.651 441 S HA 0.307 4.777 4.470 0.000 0.000 0.291 441 S C 0.960 175.576 174.600 0.027 0.000 1.141 441 S CA -0.207 58.019 58.200 0.044 0.000 1.027 441 S CB 0.850 64.074 63.200 0.040 0.000 1.043 441 S HN 0.715 nan 8.310 nan 0.000 0.530 442 C N 0.862 120.170 119.300 0.013 0.000 2.413 442 C HA -0.056 4.404 4.460 0.000 0.000 0.277 442 C C 2.670 177.647 174.990 -0.023 0.000 1.265 442 C CA 1.181 60.184 59.018 -0.024 0.000 1.752 442 C CB -1.547 26.183 27.740 -0.016 0.000 1.998 442 C HN 1.091 nan 8.230 nan 0.000 0.489 443 E N 0.997 121.201 120.200 0.007 0.000 2.077 443 E HA -0.220 4.130 4.350 0.000 0.000 0.193 443 E C 1.490 178.094 176.600 0.007 0.000 0.989 443 E CA 1.393 57.800 56.400 0.010 0.000 0.800 443 E CB -0.127 29.589 29.700 0.027 0.000 0.746 443 E HN 0.530 nan 8.360 nan 0.000 0.452 444 D N 0.519 120.930 120.400 0.018 0.000 2.133 444 D HA -0.190 4.450 4.640 0.000 0.000 0.195 444 D C 2.020 178.338 176.300 0.031 0.000 0.997 444 D CA 1.133 55.147 54.000 0.025 0.000 0.840 444 D CB -0.214 40.608 40.800 0.038 0.000 0.947 444 D HN 0.329 nan 8.370 nan 0.000 0.452 445 I N 1.011 121.597 120.570 0.028 0.000 2.163 445 I HA -0.220 3.950 4.170 0.000 0.000 0.240 445 I C 2.483 178.619 176.117 0.033 0.000 1.081 445 I CA 1.012 62.345 61.300 0.054 0.000 1.353 445 I CB -0.272 37.713 38.000 -0.025 0.000 1.054 445 I HN -0.086 nan 8.210 nan 0.000 0.407 446 A N 0.711 123.501 122.820 -0.050 0.000 2.024 446 A HA -0.191 4.129 4.320 0.000 0.000 0.220 446 A C 2.299 179.867 177.584 -0.027 0.000 1.164 446 A CA 1.499 53.489 52.037 -0.077 0.000 0.643 446 A CB -0.573 18.378 19.000 -0.083 0.000 0.806 446 A HN 0.376 nan 8.150 nan 0.000 0.451 447 R N -0.405 120.095 120.500 0.001 0.000 2.276 447 R HA 0.088 4.428 4.340 0.000 0.000 0.196 447 R C 0.411 176.731 176.300 0.034 0.000 0.961 447 R CA 0.526 56.629 56.100 0.005 0.000 1.024 447 R CB -0.215 30.083 30.300 -0.004 0.000 0.940 447 R HN 0.509 nan 8.270 nan 0.000 0.480 448 V N -1.108 118.853 119.914 0.079 0.000 2.583 448 V HA 0.136 4.256 4.120 0.000 0.000 0.287 448 V C 0.435 176.611 176.094 0.137 0.000 1.051 448 V CA -1.537 60.805 62.300 0.069 0.000 1.010 448 V CB 1.294 33.133 31.823 0.027 0.000 0.988 448 V HN 0.106 nan 8.190 nan 0.000 0.478 449 C N 6.365 125.697 119.300 0.054 0.000 2.619 449 C HA 0.394 4.854 4.460 0.000 0.000 0.389 449 C C 0.424 175.455 174.990 0.068 0.000 1.314 449 C CA 0.008 59.069 59.018 0.071 0.000 1.678 449 C CB -2.189 25.565 27.740 0.023 0.000 2.398 449 C HN 1.012 nan 8.230 nan 0.000 0.582 450 H N 3.452 122.531 119.070 0.015 0.000 2.467 450 H HA 0.527 5.083 4.556 0.000 0.000 0.331 450 H C 0.599 175.952 175.328 0.042 0.000 1.120 450 H CA 0.582 56.648 56.048 0.029 0.000 1.270 450 H CB 1.258 31.043 29.762 0.039 0.000 1.466 450 H HN 0.887 nan 8.280 nan 0.000 0.504 451 A N 2.339 125.240 122.820 0.136 0.000 2.498 451 A HA 0.149 4.469 4.320 0.000 0.000 0.239 451 A C -0.397 177.267 177.584 0.134 0.000 1.068 451 A CA 0.150 52.250 52.037 0.104 0.000 0.766 451 A CB -0.313 18.718 19.000 0.052 0.000 1.003 451 A HN 0.864 nan 8.150 nan 0.000 0.497 452 H N 2.545 121.643 119.070 0.046 0.000 2.466 452 H HA 0.629 5.185 4.556 0.000 0.000 0.338 452 H C -2.401 172.950 175.328 0.037 0.000 1.091 452 H CA -1.627 54.446 56.048 0.042 0.000 1.207 452 H CB 1.346 31.127 29.762 0.031 0.000 1.466 452 H HN 0.532 nan 8.280 nan 0.000 0.493 453 P HA 0.264 nan 4.420 nan 0.000 0.303 453 P C -1.311 175.875 177.300 -0.190 0.000 1.370 453 P CA -0.621 62.078 63.100 -0.668 0.000 0.854 453 P CB 1.493 32.772 31.700 -0.702 0.000 0.946 454 T N -0.791 113.730 114.554 -0.055 0.000 2.906 454 T HA 0.383 4.733 4.350 0.000 0.000 0.295 454 T C 1.192 175.946 174.700 0.091 0.000 1.075 454 T CA -0.912 61.205 62.100 0.028 0.000 1.005 454 T CB 1.091 69.996 68.868 0.062 0.000 1.136 454 T HN 0.094 nan 8.240 nan 0.000 0.498 455 L N 1.456 122.752 121.223 0.120 0.000 2.191 455 L HA -0.059 4.281 4.340 0.000 0.000 0.212 455 L C 3.043 180.070 176.870 0.261 0.000 1.103 455 L CA 1.522 56.502 54.840 0.233 0.000 0.769 455 L CB -0.592 41.560 42.059 0.156 0.000 0.908 455 L HN 0.959 nan 8.230 nan 0.000 0.438 456 S N -0.487 115.323 115.700 0.184 0.000 2.419 456 S HA -0.212 4.258 4.470 0.000 0.000 0.233 456 S C 1.635 176.299 174.600 0.106 0.000 1.016 456 S CA 1.117 59.441 58.200 0.208 0.000 0.974 456 S CB -0.362 63.006 63.200 0.279 0.000 0.786 456 S HN 0.511 nan 8.310 nan 0.000 0.492 457 E N 1.489 121.708 120.200 0.030 0.000 2.209 457 E HA -0.069 4.281 4.350 0.000 0.000 0.196 457 E C 2.320 178.734 176.600 -0.310 0.000 0.993 457 E CA 0.938 57.246 56.400 -0.154 0.000 0.819 457 E CB -0.411 29.261 29.700 -0.048 0.000 0.745 457 E HN 0.788 nan 8.360 nan 0.000 0.477 458 A N 0.957 123.662 122.820 -0.190 0.000 1.930 458 A HA -0.168 4.152 4.320 0.000 0.000 0.217 458 A C 1.914 179.351 177.584 -0.245 0.000 1.175 458 A CA 0.840 52.671 52.037 -0.343 0.000 0.627 458 A CB -0.584 18.258 19.000 -0.263 0.000 0.815 458 A HN 0.316 nan 8.150 nan 0.000 0.443 459 F N 0.677 120.499 119.950 -0.213 0.000 2.102 459 F HA -0.149 4.378 4.527 0.000 0.000 0.298 459 F C 2.339 178.004 175.800 -0.225 0.000 1.105 459 F CA 1.975 59.886 58.000 -0.149 0.000 1.239 459 F CB -0.326 38.646 39.000 -0.048 0.000 0.991 459 F HN 0.209 nan 8.300 nan 0.000 0.474 460 R N 0.399 120.651 120.500 -0.414 0.000 2.080 460 R HA -0.168 4.172 4.340 0.000 0.000 0.236 460 R C 2.254 178.299 176.300 -0.425 0.000 1.137 460 R CA 1.906 57.681 56.100 -0.542 0.000 0.943 460 R CB -0.471 29.371 30.300 -0.764 0.000 0.846 460 R HN 0.273 nan 8.270 nan 0.000 0.431 461 E N 0.156 120.070 120.200 -0.477 0.000 2.085 461 E HA -0.206 4.144 4.350 0.000 0.000 0.194 461 E C 1.862 178.320 176.600 -0.237 0.000 0.994 461 E CA 1.397 57.523 56.400 -0.457 0.000 0.801 461 E CB -0.209 28.843 29.700 -1.079 0.000 0.743 461 E HN 0.486 nan 8.360 nan 0.000 0.453 462 A N 1.658 124.343 122.820 -0.225 0.000 1.969 462 A HA -0.163 4.157 4.320 0.000 0.000 0.218 462 A C 1.940 179.442 177.584 -0.137 0.000 1.169 462 A CA 1.159 53.146 52.037 -0.084 0.000 0.635 462 A CB -0.351 18.603 19.000 -0.076 0.000 0.810 462 A HN 0.159 nan 8.150 nan 0.000 0.445 463 N N -0.397 118.139 118.700 -0.274 0.000 2.216 463 N HA -0.103 4.637 4.740 0.000 0.000 0.183 463 N C 1.659 177.106 175.510 -0.105 0.000 1.017 463 N CA 1.313 54.224 53.050 -0.232 0.000 0.861 463 N CB -0.265 38.008 38.487 -0.355 0.000 0.986 463 N HN 0.406 nan 8.380 nan 0.000 0.428 464 L N 1.627 122.787 121.223 -0.105 0.000 2.046 464 L HA -0.060 4.280 4.340 0.000 0.000 0.208 464 L C 2.201 179.116 176.870 0.074 0.000 1.077 464 L CA 1.494 56.321 54.840 -0.022 0.000 0.747 464 L CB -0.855 41.168 42.059 -0.060 0.000 0.896 464 L HN 0.060 nan 8.230 nan 0.000 0.432 465 A N -0.600 122.259 122.820 0.065 0.000 1.902 465 A HA -0.086 4.234 4.320 0.000 0.000 0.217 465 A C 2.445 180.076 177.584 0.077 0.000 1.181 465 A CA 1.810 53.913 52.037 0.111 0.000 0.623 465 A CB -1.157 17.923 19.000 0.133 0.000 0.818 465 A HN 0.559 nan 8.150 nan 0.000 0.443 466 A N -0.997 121.849 122.820 0.044 0.000 1.898 466 A HA -0.068 4.252 4.320 0.000 0.000 0.216 466 A C 2.480 180.088 177.584 0.041 0.000 1.181 466 A CA 2.187 54.247 52.037 0.038 0.000 0.620 466 A CB -0.837 18.177 19.000 0.023 0.000 0.819 466 A HN 0.547 nan 8.150 nan 0.000 0.442 467 S N -1.790 113.940 115.700 0.051 0.000 2.329 467 S HA -0.070 4.400 4.470 0.000 0.000 0.215 467 S C 1.729 176.400 174.600 0.120 0.000 1.031 467 S CA 1.471 59.714 58.200 0.072 0.000 0.985 467 S CB -0.422 62.818 63.200 0.065 0.000 0.917 467 S HN 0.572 nan 8.310 nan 0.000 0.441 468 F N 0.885 120.828 119.950 -0.012 0.000 2.416 468 F HA 0.330 4.857 4.527 0.000 0.000 0.296 468 F C 1.611 177.409 175.800 -0.003 0.000 1.099 468 F CA 1.354 59.349 58.000 -0.008 0.000 1.427 468 F CB 0.168 39.161 39.000 -0.011 0.000 1.079 468 F HN 0.449 nan 8.300 nan 0.000 0.536 469 G N 0.615 109.403 108.800 -0.020 0.000 2.352 469 G HA2 -0.177 3.783 3.960 0.000 0.000 0.204 469 G HA3 -0.177 3.783 3.960 0.000 0.000 0.204 469 G C 0.175 175.078 174.900 0.005 0.000 1.004 469 G CA -0.032 45.001 45.100 -0.111 0.000 0.648 469 G HN 0.383 nan 8.290 nan 0.000 0.491 470 K N 0.745 121.251 120.400 0.176 0.000 2.464 470 K HA 0.635 4.955 4.320 0.000 0.000 0.253 470 K C -0.015 176.749 176.600 0.273 0.000 0.933 470 K CA -0.115 56.302 56.287 0.218 0.000 0.801 470 K CB 2.341 34.974 32.500 0.222 0.000 1.271 470 K HN 0.427 nan 8.250 nan 0.000 0.430 471 S N 0.932 116.766 115.700 0.223 0.000 2.707 471 S HA 0.346 4.816 4.470 0.000 0.000 0.276 471 S C 0.937 175.641 174.600 0.173 0.000 1.179 471 S CA -0.539 57.779 58.200 0.195 0.000 0.992 471 S CB 0.732 64.129 63.200 0.328 0.000 1.030 471 S HN 0.530 nan 8.310 nan 0.000 0.554 472 I N 1.008 121.643 120.570 0.108 0.000 2.400 472 I HA 0.043 4.213 4.170 0.000 0.000 0.248 472 I C 1.760 177.969 176.117 0.153 0.000 1.109 472 I CA 0.913 62.262 61.300 0.083 0.000 1.425 472 I CB -0.313 37.688 38.000 0.002 0.000 1.094 472 I HN 0.661 nan 8.210 nan 0.000 0.425 473 N N -0.502 118.360 118.700 0.270 0.000 2.314 473 N HA 0.089 4.829 4.740 0.000 0.000 0.200 473 N C -0.294 175.479 175.510 0.437 0.000 1.135 473 N CA 0.233 53.490 53.050 0.344 0.000 0.835 473 N CB 0.768 39.481 38.487 0.378 0.000 0.989 473 N HN 0.139 nan 8.380 nan 0.000 0.478 474 F N 0.000 120.072 119.950 0.203 0.000 2.286 474 F HA 0.000 4.527 4.527 0.000 0.000 0.279 474 F CA 0.000 58.007 58.000 0.011 0.000 1.383 474 F CB 0.000 38.841 39.000 -0.265 0.000 1.145 474 F HN 0.000 nan 8.300 nan 0.000 0.574