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 1lgr_1_D DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWXXX XXXDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPXXXXPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDXXXXXXX DATA SEQUENCE XXXXXXIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.464 174.600 -0.227 0.000 1.055 1 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 2 A N 1.268 123.816 122.820 -0.453 0.000 1.884 2 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 2 A C 1.959 179.286 177.584 -0.429 0.000 1.197 2 A CA 2.637 54.136 52.037 -0.897 0.000 0.637 2 A CB -1.541 17.019 19.000 -0.734 0.000 0.827 2 A HN 1.035 nan 8.150 nan 0.000 0.450 3 E N -0.680 119.402 120.200 -0.196 0.000 2.108 3 E HA -0.270 4.078 4.350 -0.003 0.000 0.203 3 E C 1.906 178.500 176.600 -0.011 0.000 1.022 3 E CA 1.924 58.284 56.400 -0.067 0.000 0.823 3 E CB -0.526 29.153 29.700 -0.035 0.000 0.744 3 E HN 0.824 nan 8.360 nan 0.000 0.456 4 H N -0.721 118.295 119.070 -0.091 0.000 2.353 4 H HA -0.074 4.480 4.556 -0.003 0.000 0.300 4 H C 2.014 177.334 175.328 -0.012 0.000 1.090 4 H CA 1.718 57.740 56.048 -0.042 0.000 1.327 4 H CB 0.037 29.774 29.762 -0.041 0.000 1.383 4 H HN 0.109 nan 8.280 nan 0.000 0.508 5 V N 1.429 121.258 119.914 -0.141 0.000 2.295 5 V HA -0.269 3.849 4.120 -0.003 0.000 0.246 5 V C 2.985 179.074 176.094 -0.008 0.000 1.049 5 V CA 1.619 63.866 62.300 -0.088 0.000 1.024 5 V CB -0.641 31.236 31.823 0.089 0.000 0.648 5 V HN 0.324 nan 8.190 nan 0.000 0.447 6 L N 0.494 121.727 121.223 0.016 0.000 2.127 6 L HA -0.212 4.126 4.340 -0.003 0.000 0.211 6 L C 2.776 179.658 176.870 0.020 0.000 1.089 6 L CA 2.197 57.072 54.840 0.058 0.000 0.757 6 L CB -0.863 41.230 42.059 0.058 0.000 0.899 6 L HN 0.652 nan 8.230 nan 0.000 0.434 7 T N -3.317 111.228 114.554 -0.016 0.000 2.770 7 T HA -0.179 4.170 4.350 -0.003 0.000 0.263 7 T C 1.856 176.549 174.700 -0.013 0.000 1.039 7 T CA 0.872 62.965 62.100 -0.011 0.000 1.142 7 T CB -0.298 68.570 68.868 0.000 0.000 0.868 7 T HN 0.159 nan 8.240 nan 0.000 0.435 8 M N 0.375 119.946 119.600 -0.049 0.000 2.143 8 M HA -0.067 4.411 4.480 -0.003 0.000 0.258 8 M C 2.203 178.588 176.300 0.141 0.000 1.071 8 M CA 1.378 56.722 55.300 0.074 0.000 1.088 8 M CB -0.733 31.857 32.600 -0.018 0.000 1.360 8 M HN 0.219 nan 8.290 nan 0.000 0.404 9 L N 0.546 121.808 121.223 0.066 0.000 2.013 9 L HA -0.246 4.092 4.340 -0.003 0.000 0.212 9 L C 1.875 178.774 176.870 0.049 0.000 1.073 9 L CA 2.083 56.961 54.840 0.062 0.000 0.753 9 L CB -1.268 40.824 42.059 0.054 0.000 0.890 9 L HN 0.339 nan 8.230 nan 0.000 0.432 10 N N -1.300 117.416 118.700 0.027 0.000 2.207 10 N HA -0.129 4.609 4.740 -0.003 0.000 0.182 10 N C 1.728 177.223 175.510 -0.024 0.000 1.020 10 N CA 0.632 53.684 53.050 0.004 0.000 0.858 10 N CB -0.104 38.381 38.487 -0.002 0.000 0.991 10 N HN 0.296 nan 8.380 nan 0.000 0.427 11 E N -0.027 120.141 120.200 -0.052 0.000 2.333 11 E HA -0.159 4.189 4.350 -0.003 0.000 0.198 11 E C 0.271 176.622 176.600 -0.414 0.000 1.007 11 E CA 0.916 57.204 56.400 -0.188 0.000 0.845 11 E CB 0.119 29.715 29.700 -0.174 0.000 0.766 11 E HN 0.584 nan 8.360 nan 0.000 0.507 12 H N -0.716 118.349 119.070 -0.008 0.000 3.078 12 H HA 0.154 4.709 4.556 -0.003 0.000 0.263 12 H C -0.306 175.023 175.328 0.002 0.000 1.177 12 H CA -0.026 56.021 56.048 -0.002 0.000 1.128 12 H CB 0.689 30.451 29.762 -0.002 0.000 1.623 12 H HN 0.164 nan 8.280 nan 0.000 0.592 13 E N 1.084 121.324 120.200 0.067 0.000 2.294 13 E HA -0.150 4.198 4.350 -0.003 0.000 0.228 13 E C -0.305 176.322 176.600 0.044 0.000 1.253 13 E CA 0.100 56.524 56.400 0.039 0.000 0.716 13 E CB -1.024 28.691 29.700 0.026 0.000 1.184 13 E HN 0.075 nan 8.360 nan 0.000 0.374 14 V N 1.052 121.002 119.914 0.059 0.000 2.458 14 V HA -0.125 3.994 4.120 -0.003 0.000 0.287 14 V C 1.555 177.627 176.094 -0.038 0.000 1.009 14 V CA 1.140 63.467 62.300 0.044 0.000 1.091 14 V CB 0.930 32.785 31.823 0.054 0.000 0.960 14 V HN 0.293 nan 8.190 nan 0.000 0.476 15 K N 3.641 124.000 120.400 -0.069 0.000 2.243 15 K HA 0.201 4.519 4.320 -0.003 0.000 0.201 15 K C -0.241 175.911 176.600 -0.747 0.000 1.051 15 K CA 0.937 57.013 56.287 -0.352 0.000 0.970 15 K CB 0.244 32.572 32.500 -0.287 0.000 0.755 15 K HN 0.542 nan 8.250 nan 0.000 0.465 16 F N -0.962 118.989 119.950 0.001 0.000 2.613 16 F HA 0.358 4.883 4.527 -0.003 0.000 0.310 16 F C -0.681 175.121 175.800 0.004 0.000 1.085 16 F CA -1.226 56.762 58.000 -0.020 0.000 0.945 16 F CB 1.574 40.579 39.000 0.009 0.000 1.298 16 F HN -0.483 nan 8.300 nan 0.000 0.455 17 V N 1.152 121.168 119.914 0.171 0.000 2.448 17 V HA 0.327 4.445 4.120 -0.003 0.000 0.295 17 V C -1.240 174.935 176.094 0.134 0.000 1.025 17 V CA -0.632 61.733 62.300 0.108 0.000 0.859 17 V CB 1.798 33.612 31.823 -0.015 0.000 0.988 17 V HN 0.621 nan 8.190 nan 0.000 0.431 18 D N 4.275 124.779 120.400 0.172 0.000 2.443 18 D HA 0.378 5.016 4.640 -0.003 0.000 0.221 18 D C -0.545 175.847 176.300 0.154 0.000 1.097 18 D CA -0.359 53.759 54.000 0.197 0.000 0.865 18 D CB 0.895 41.881 40.800 0.311 0.000 1.034 18 D HN 0.133 nan 8.370 nan 0.000 0.511 19 L N 4.261 125.564 121.223 0.133 0.000 2.369 19 L HA 0.312 4.651 4.340 -0.003 0.000 0.279 19 L C 0.731 177.700 176.870 0.164 0.000 1.108 19 L CA 0.407 55.334 54.840 0.144 0.000 0.852 19 L CB 0.118 42.253 42.059 0.127 0.000 1.169 19 L HN 0.299 nan 8.230 nan 0.000 0.452 20 R N 4.340 124.934 120.500 0.157 0.000 2.711 20 R HA 0.766 5.104 4.340 -0.003 0.000 0.284 20 R C -0.998 175.442 176.300 0.232 0.000 0.968 20 R CA -0.621 55.554 56.100 0.126 0.000 0.924 20 R CB 2.208 32.520 30.300 0.020 0.000 1.162 20 R HN 0.466 nan 8.270 nan 0.000 0.465 21 F N -2.256 117.697 119.950 0.006 0.000 2.662 21 F HA 0.550 5.075 4.527 -0.003 0.000 0.312 21 F C -0.904 174.933 175.800 0.063 0.000 1.113 21 F CA -1.062 56.955 58.000 0.028 0.000 0.951 21 F CB 1.407 40.428 39.000 0.035 0.000 1.344 21 F HN 0.161 nan 8.300 nan 0.000 0.462 22 T N 1.528 116.229 114.554 0.246 0.000 2.859 22 T HA 0.428 4.776 4.350 -0.003 0.000 0.281 22 T C -0.718 174.140 174.700 0.264 0.000 1.005 22 T CA -0.469 61.730 62.100 0.166 0.000 1.025 22 T CB 1.289 70.314 68.868 0.262 0.000 0.977 22 T HN 0.766 nan 8.240 nan 0.000 0.458 23 D N 0.958 121.419 120.400 0.102 0.000 2.511 23 D HA 0.215 4.854 4.640 -0.003 0.000 0.276 23 D C 1.177 177.590 176.300 0.188 0.000 1.220 23 D CA -0.541 53.487 54.000 0.047 0.000 1.077 23 D CB -0.187 40.466 40.800 -0.245 0.000 1.126 23 D HN 0.337 nan 8.370 nan 0.000 0.583 24 T N -0.438 114.234 114.554 0.196 0.000 2.746 24 T HA -0.128 4.220 4.350 -0.003 0.000 0.267 24 T C 1.625 176.482 174.700 0.261 0.000 1.039 24 T CA 1.413 63.699 62.100 0.310 0.000 1.142 24 T CB -0.214 68.861 68.868 0.345 0.000 0.866 24 T HN 0.404 nan 8.240 nan 0.000 0.444 25 K N 0.219 120.702 120.400 0.140 0.000 2.280 25 K HA 0.067 4.385 4.320 -0.003 0.000 0.202 25 K C 1.684 178.361 176.600 0.127 0.000 1.047 25 K CA 0.770 57.127 56.287 0.118 0.000 0.942 25 K CB -0.063 32.463 32.500 0.043 0.000 0.739 25 K HN 0.495 nan 8.250 nan 0.000 0.457 26 G N 1.100 109.975 108.800 0.124 0.000 2.184 26 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.206 26 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.206 26 G C -0.197 174.745 174.900 0.072 0.000 0.995 26 G CA -0.256 44.911 45.100 0.112 0.000 0.651 26 G HN 0.142 nan 8.290 nan 0.000 0.511 27 K N 1.814 122.237 120.400 0.039 0.000 2.339 27 K HA 0.468 4.786 4.320 -0.003 0.000 0.286 27 K C 0.423 176.998 176.600 -0.041 0.000 1.050 27 K CA -0.373 55.919 56.287 0.009 0.000 0.956 27 K CB 0.585 33.078 32.500 -0.011 0.000 0.990 27 K HN 0.324 nan 8.250 nan 0.000 0.475 28 E N 3.677 123.858 120.200 -0.032 0.000 2.351 28 E HA -0.035 4.313 4.350 -0.003 0.000 0.266 28 E C -0.483 176.006 176.600 -0.186 0.000 1.031 28 E CA -0.226 56.115 56.400 -0.099 0.000 0.911 28 E CB 0.484 30.149 29.700 -0.059 0.000 0.986 28 E HN 0.426 nan 8.360 nan 0.000 0.446 29 Q N 2.841 122.402 119.800 -0.398 0.000 2.193 29 Q HA 0.322 4.660 4.340 -0.003 0.000 0.246 29 Q C -0.177 175.594 176.000 -0.383 0.000 0.959 29 Q CA -0.531 54.947 55.803 -0.542 0.000 0.904 29 Q CB 1.645 29.633 28.738 -1.249 0.000 1.238 29 Q HN 0.675 nan 8.270 nan 0.000 0.469 30 H N -2.261 116.597 119.070 -0.353 0.000 3.064 30 H HA 0.686 5.240 4.556 -0.003 0.000 0.352 30 H C -1.764 173.531 175.328 -0.055 0.000 1.260 30 H CA -0.900 55.056 56.048 -0.154 0.000 1.160 30 H CB 0.767 30.491 29.762 -0.064 0.000 1.879 30 H HN 0.390 nan 8.280 nan 0.000 0.544 31 V N 1.736 121.549 119.914 -0.168 0.000 2.925 31 V HA 0.624 4.742 4.120 -0.003 0.000 0.311 31 V C -0.997 175.029 176.094 -0.113 0.000 1.104 31 V CA -0.237 61.940 62.300 -0.205 0.000 0.954 31 V CB 2.320 34.112 31.823 -0.050 0.000 1.022 31 V HN 1.083 nan 8.190 nan 0.000 0.427 32 T N 7.131 121.606 114.554 -0.132 0.000 2.807 32 T HA 0.669 5.017 4.350 -0.003 0.000 0.279 32 T C -0.701 173.988 174.700 -0.019 0.000 0.993 32 T CA -0.154 61.914 62.100 -0.052 0.000 0.970 32 T CB 1.338 70.129 68.868 -0.128 0.000 0.950 32 T HN 0.476 nan 8.240 nan 0.000 0.441 33 I N 4.426 125.002 120.570 0.011 0.000 2.493 33 I HA 0.430 4.598 4.170 -0.003 0.000 0.298 33 I C -2.368 173.757 176.117 0.014 0.000 0.998 33 I CA -2.638 58.632 61.300 -0.050 0.000 1.137 33 I CB 1.860 39.747 38.000 -0.188 0.000 1.310 33 I HN 0.372 nan 8.210 nan 0.000 0.445 34 P HA 0.114 nan 4.420 nan 0.000 0.268 34 P C 0.048 177.076 177.300 -0.454 0.000 1.204 34 P CA -0.090 62.769 63.100 -0.401 0.000 0.768 34 P CB 0.782 32.025 31.700 -0.763 0.000 0.842 35 A N 3.829 126.422 122.820 -0.378 0.000 1.958 35 A HA -0.253 4.065 4.320 -0.003 0.000 0.221 35 A C 1.624 179.111 177.584 -0.162 0.000 1.178 35 A CA 2.196 54.103 52.037 -0.218 0.000 0.642 35 A CB -1.836 17.077 19.000 -0.146 0.000 0.816 35 A HN 0.804 nan 8.150 nan 0.000 0.453 36 H N -0.863 118.123 119.070 -0.139 0.000 2.567 36 H HA 0.085 4.639 4.556 -0.003 0.000 0.281 36 H C 1.061 176.325 175.328 -0.107 0.000 1.055 36 H CA 1.267 57.253 56.048 -0.103 0.000 1.185 36 H CB -0.284 29.422 29.762 -0.094 0.000 1.325 36 H HN 0.481 nan 8.280 nan 0.000 0.622 37 Q N 0.166 119.904 119.800 -0.104 0.000 2.217 37 Q HA 0.241 4.579 4.340 -0.003 0.000 0.217 37 Q C -0.157 175.673 176.000 -0.283 0.000 0.844 37 Q CA -0.024 55.704 55.803 -0.126 0.000 0.957 37 Q CB 1.460 30.069 28.738 -0.215 0.000 1.127 37 Q HN 0.334 nan 8.270 nan 0.000 0.503 38 V N 4.248 123.989 119.914 -0.290 0.000 2.385 38 V HA 0.291 4.409 4.120 -0.003 0.000 0.269 38 V C 0.047 176.173 176.094 0.053 0.000 1.043 38 V CA -0.189 61.941 62.300 -0.283 0.000 0.906 38 V CB 0.276 31.972 31.823 -0.211 0.000 0.995 38 V HN 0.366 nan 8.190 nan 0.000 0.467 39 N N 3.262 122.063 118.700 0.169 0.000 2.961 39 N HA 0.486 5.224 4.740 -0.003 0.000 0.245 39 N C 0.775 176.474 175.510 0.314 0.000 1.404 39 N CA -0.376 52.810 53.050 0.227 0.000 0.880 39 N CB 1.902 40.466 38.487 0.128 0.000 1.461 39 N HN 0.418 nan 8.380 nan 0.000 0.510 40 A N 1.466 124.450 122.820 0.272 0.000 1.827 40 A HA -0.428 3.890 4.320 -0.003 0.000 0.262 40 A C 1.758 179.478 177.584 0.225 0.000 2.408 40 A CA 2.984 55.166 52.037 0.242 0.000 0.827 40 A CB -1.748 17.336 19.000 0.139 0.000 0.840 40 A HN 0.921 nan 8.150 nan 0.000 0.513 41 E N -1.745 118.553 120.200 0.163 0.000 2.136 41 E HA -0.286 4.062 4.350 -0.003 0.000 0.208 41 E C 1.738 178.419 176.600 0.135 0.000 1.035 41 E CA 1.678 58.154 56.400 0.126 0.000 0.838 41 E CB -0.479 29.286 29.700 0.107 0.000 0.748 41 E HN 0.742 nan 8.360 nan 0.000 0.459 42 F N 1.106 121.044 119.950 -0.020 0.000 2.026 42 F HA -0.200 4.325 4.527 -0.003 0.000 0.296 42 F C 1.905 177.605 175.800 -0.168 0.000 1.133 42 F CA 1.476 59.386 58.000 -0.151 0.000 1.188 42 F CB -0.629 38.196 39.000 -0.292 0.000 0.968 42 F HN -0.101 nan 8.300 nan 0.000 0.476 43 F N 0.662 120.478 119.950 -0.223 0.000 2.494 43 F HA -0.085 4.440 4.527 -0.003 0.000 0.298 43 F C 2.405 178.104 175.800 -0.168 0.000 1.106 43 F CA 1.332 59.153 58.000 -0.298 0.000 1.452 43 F CB -0.727 38.204 39.000 -0.114 0.000 1.085 43 F HN 0.199 nan 8.300 nan 0.000 0.569 44 E N 0.113 120.350 120.200 0.063 0.000 2.038 44 E HA -0.103 4.246 4.350 -0.003 0.000 0.190 44 E C 1.175 177.769 176.600 -0.010 0.000 0.967 44 E CA 0.733 57.157 56.400 0.039 0.000 0.816 44 E CB 0.117 29.855 29.700 0.063 0.000 0.784 44 E HN 0.117 nan 8.360 nan 0.000 0.456 45 E N -0.309 119.881 120.200 -0.016 0.000 2.501 45 E HA 0.206 4.555 4.350 -0.003 0.000 0.200 45 E C 0.009 176.583 176.600 -0.044 0.000 1.016 45 E CA 0.397 56.784 56.400 -0.021 0.000 0.921 45 E CB 0.914 30.619 29.700 0.008 0.000 1.034 45 E HN 0.441 nan 8.360 nan 0.000 0.468 46 G N 1.107 109.835 108.800 -0.121 0.000 2.682 46 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.256 46 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.256 46 G C -0.507 174.396 174.900 0.004 0.000 1.333 46 G CA -0.345 44.664 45.100 -0.152 0.000 0.904 46 G HN 0.065 nan 8.290 nan 0.000 0.569 47 K N -0.059 120.369 120.400 0.046 0.000 2.397 47 K HA 0.454 4.772 4.320 -0.003 0.000 0.253 47 K C 0.311 176.974 176.600 0.104 0.000 0.932 47 K CA -0.953 55.401 56.287 0.112 0.000 0.795 47 K CB 1.580 34.182 32.500 0.170 0.000 1.159 47 K HN 0.466 nan 8.250 nan 0.000 0.424 48 M N 3.638 123.301 119.600 0.105 0.000 2.238 48 M HA 0.284 4.762 4.480 -0.003 0.000 0.347 48 M C 0.067 176.503 176.300 0.226 0.000 1.173 48 M CA -0.108 55.268 55.300 0.126 0.000 1.147 48 M CB -0.614 32.019 32.600 0.055 0.000 1.547 48 M HN 0.501 nan 8.290 nan 0.000 0.455 49 F N -0.064 119.861 119.950 -0.041 0.000 2.643 49 F HA 0.539 5.064 4.527 -0.003 0.000 0.314 49 F C -0.831 174.961 175.800 -0.014 0.000 1.096 49 F CA -2.124 55.867 58.000 -0.015 0.000 0.953 49 F CB 0.736 39.738 39.000 0.002 0.000 1.345 49 F HN 0.481 nan 8.300 nan 0.000 0.468 50 D N 1.116 121.443 120.400 -0.121 0.000 2.402 50 D HA 0.346 4.984 4.640 -0.003 0.000 0.235 50 D C 1.339 177.361 176.300 -0.463 0.000 1.226 50 D CA 0.437 54.271 54.000 -0.276 0.000 0.918 50 D CB 0.958 41.712 40.800 -0.075 0.000 1.043 50 D HN 0.878 nan 8.370 nan 0.000 0.506 51 G N 2.173 110.426 108.800 -0.912 0.000 2.470 51 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.220 51 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.220 51 G C 1.574 176.439 174.900 -0.058 0.000 1.121 51 G CA 0.769 45.502 45.100 -0.613 0.000 0.766 51 G HN 0.527 nan 8.290 nan 0.000 0.553 52 S N 1.531 117.174 115.700 -0.096 0.000 2.372 52 S HA -0.228 4.240 4.470 -0.003 0.000 0.227 52 S C 2.457 177.085 174.600 0.046 0.000 1.044 52 S CA 2.399 60.600 58.200 0.002 0.000 1.050 52 S CB -0.518 62.666 63.200 -0.027 0.000 0.901 52 S HN 0.598 nan 8.310 nan 0.000 0.447 53 S N 0.523 116.246 115.700 0.038 0.000 2.650 53 S HA 0.304 4.772 4.470 -0.003 0.000 0.219 53 S C 0.485 175.105 174.600 0.034 0.000 0.960 53 S CA -0.479 57.745 58.200 0.041 0.000 0.925 53 S CB -0.462 62.761 63.200 0.039 0.000 0.775 53 S HN 0.421 nan 8.310 nan 0.000 0.525 54 I N 3.100 123.696 120.570 0.043 0.000 2.416 54 I HA 0.282 4.450 4.170 -0.003 0.000 0.288 54 I C 1.207 177.233 176.117 -0.151 0.000 1.051 54 I CA -0.457 60.776 61.300 -0.112 0.000 1.375 54 I CB 0.011 37.824 38.000 -0.312 0.000 1.407 54 I HN 0.269 nan 8.210 nan 0.000 0.516 55 G N 4.330 113.028 108.800 -0.169 0.000 2.195 55 G HA2 0.298 4.256 3.960 -0.003 0.000 0.264 55 G HA3 0.298 4.256 3.960 -0.003 0.000 0.264 55 G C 0.973 175.825 174.900 -0.079 0.000 1.148 55 G CA 0.389 45.432 45.100 -0.095 0.000 1.023 55 G HN 1.247 nan 8.290 nan 0.000 0.429 56 G N 1.025 109.870 108.800 0.075 0.000 2.132 56 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.234 56 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.234 56 G C 0.148 175.359 174.900 0.518 0.000 0.989 56 G CA 0.178 45.408 45.100 0.217 0.000 0.676 56 G HN 0.589 nan 8.290 nan 0.000 0.522 65 M N 0.879 120.240 119.600 -0.399 0.000 2.667 65 M HA 0.592 5.070 4.480 -0.003 0.000 0.286 65 M C -1.339 174.915 176.300 -0.077 0.000 1.270 65 M CA -1.186 53.911 55.300 -0.338 0.000 0.826 65 M CB 2.239 34.510 32.600 -0.549 0.000 1.743 65 M HN 0.267 nan 8.290 nan 0.000 0.460 66 V N 2.659 122.561 119.914 -0.019 0.000 2.448 66 V HA 0.489 4.607 4.120 -0.003 0.000 0.295 66 V C -0.999 175.110 176.094 0.025 0.000 1.025 66 V CA -0.614 61.716 62.300 0.050 0.000 0.859 66 V CB 1.650 33.463 31.823 -0.016 0.000 0.988 66 V HN 0.706 nan 8.190 nan 0.000 0.431 67 L N 7.359 128.580 121.223 -0.003 0.000 2.325 67 L HA 0.393 4.731 4.340 -0.003 0.000 0.284 67 L C 0.018 176.808 176.870 -0.134 0.000 1.089 67 L CA -0.005 54.739 54.840 -0.159 0.000 0.836 67 L CB 1.027 42.938 42.059 -0.247 0.000 1.184 67 L HN 0.641 nan 8.230 nan 0.000 0.444 68 M N 8.110 127.627 119.600 -0.138 0.000 2.080 68 M HA 0.351 4.829 4.480 -0.003 0.000 0.350 68 M C -2.275 173.928 176.300 -0.161 0.000 1.143 68 M CA -2.591 52.616 55.300 -0.156 0.000 1.064 68 M CB 0.782 33.320 32.600 -0.104 0.000 1.429 68 M HN 0.104 nan 8.290 nan 0.000 0.418 69 P HA 0.000 nan 4.420 nan 0.000 0.262 69 P C -0.911 176.381 177.300 -0.014 0.000 1.199 69 P CA 0.145 63.125 63.100 -0.200 0.000 0.763 69 P CB 0.335 31.673 31.700 -0.602 0.000 0.790 70 D N 3.279 123.708 120.400 0.049 0.000 2.441 70 D HA 0.257 4.895 4.640 -0.003 0.000 0.221 70 D C 1.300 177.680 176.300 0.133 0.000 1.156 70 D CA -0.637 53.410 54.000 0.078 0.000 0.896 70 D CB 0.482 41.316 40.800 0.056 0.000 1.028 70 D HN 0.268 nan 8.370 nan 0.000 0.509 71 A N 2.943 125.868 122.820 0.175 0.000 2.186 71 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 71 A C 2.090 179.744 177.584 0.115 0.000 1.159 71 A CA 1.582 53.723 52.037 0.173 0.000 0.680 71 A CB -0.457 18.528 19.000 -0.025 0.000 0.787 71 A HN 0.587 nan 8.150 nan 0.000 0.467 72 S N -0.286 115.463 115.700 0.082 0.000 2.428 72 S HA -0.137 4.332 4.470 -0.003 0.000 0.230 72 S C 1.741 176.391 174.600 0.083 0.000 1.014 72 S CA 1.632 59.871 58.200 0.066 0.000 0.957 72 S CB -1.195 62.029 63.200 0.040 0.000 0.784 72 S HN 0.814 nan 8.310 nan 0.000 0.499 73 T N -0.236 114.374 114.554 0.094 0.000 3.148 73 T HA 0.495 4.843 4.350 -0.003 0.000 0.253 73 T C 0.598 175.352 174.700 0.090 0.000 1.134 73 T CA 0.158 62.311 62.100 0.087 0.000 1.051 73 T CB -0.527 68.393 68.868 0.086 0.000 0.959 73 T HN 0.557 nan 8.240 nan 0.000 0.525 74 A N 1.601 124.490 122.820 0.115 0.000 2.491 74 A HA 0.552 4.871 4.320 -0.003 0.000 0.261 74 A C 0.082 177.696 177.584 0.050 0.000 1.101 74 A CA -0.430 51.664 52.037 0.095 0.000 0.772 74 A CB -0.172 18.892 19.000 0.106 0.000 1.043 74 A HN 0.540 nan 8.150 nan 0.000 0.501 75 V N 3.093 123.014 119.914 0.012 0.000 2.789 75 V HA 0.447 4.565 4.120 -0.003 0.000 0.311 75 V C -0.193 175.854 176.094 -0.078 0.000 1.073 75 V CA -0.826 61.454 62.300 -0.033 0.000 0.921 75 V CB 1.632 33.435 31.823 -0.034 0.000 1.009 75 V HN 0.762 nan 8.190 nan 0.000 0.426 76 I N 2.477 122.965 120.570 -0.136 0.000 2.441 76 I HA 0.199 4.367 4.170 -0.003 0.000 0.287 76 I C 0.567 176.591 176.117 -0.155 0.000 1.049 76 I CA 0.433 61.635 61.300 -0.162 0.000 1.381 76 I CB 0.682 38.517 38.000 -0.274 0.000 1.409 76 I HN 0.759 nan 8.210 nan 0.000 0.523 77 D N 9.335 129.639 120.400 -0.159 0.000 2.358 77 D HA 0.083 4.721 4.640 -0.003 0.000 0.258 77 D C -1.631 174.494 176.300 -0.292 0.000 1.223 77 D CA -1.150 52.699 54.000 -0.252 0.000 0.886 77 D CB 1.385 41.912 40.800 -0.455 0.000 1.120 77 D HN 0.345 nan 8.370 nan 0.000 0.482 78 P HA -0.023 nan 4.420 nan 0.000 0.242 78 P C 0.511 177.438 177.300 -0.621 0.000 1.197 78 P CA 0.492 63.214 63.100 -0.630 0.000 0.765 78 P CB 0.096 31.278 31.700 -0.863 0.000 0.936 79 F N -2.173 117.729 119.950 -0.080 0.000 2.619 79 F HA 0.252 4.777 4.527 -0.003 0.000 0.281 79 F C 1.290 177.185 175.800 0.160 0.000 1.065 79 F CA -0.622 57.375 58.000 -0.006 0.000 1.304 79 F CB -0.817 38.146 39.000 -0.062 0.000 1.059 79 F HN -0.334 nan 8.300 nan 0.000 0.648 80 F N 1.442 121.524 119.950 0.220 0.000 2.602 80 F HA 0.269 4.794 4.527 -0.003 0.000 0.367 80 F C 1.649 177.510 175.800 0.102 0.000 1.126 80 F CA -0.716 57.368 58.000 0.139 0.000 1.321 80 F CB -0.161 38.909 39.000 0.118 0.000 1.094 80 F HN 0.024 nan 8.300 nan 0.000 0.594 81 A N 1.926 124.896 122.820 0.250 0.000 1.972 81 A HA -0.105 4.213 4.320 -0.003 0.000 0.219 81 A C 0.696 178.379 177.584 0.165 0.000 1.169 81 A CA 1.125 53.260 52.037 0.164 0.000 0.635 81 A CB -0.582 18.480 19.000 0.104 0.000 0.810 81 A HN 0.691 nan 8.150 nan 0.000 0.446 82 D N -0.179 120.343 120.400 0.203 0.000 2.181 82 D HA 0.269 4.908 4.640 -0.003 0.000 0.248 82 D C -0.617 175.848 176.300 0.274 0.000 1.020 82 D CA -0.119 54.027 54.000 0.243 0.000 0.891 82 D CB 1.327 42.343 40.800 0.360 0.000 1.187 82 D HN 0.041 nan 8.370 nan 0.000 0.443 83 S N 0.841 116.665 115.700 0.207 0.000 2.571 83 S HA 0.092 4.560 4.470 -0.003 0.000 0.297 83 S C -0.415 174.310 174.600 0.208 0.000 1.234 83 S CA 0.141 58.442 58.200 0.170 0.000 1.120 83 S CB -0.340 62.930 63.200 0.116 0.000 0.923 83 S HN 0.299 nan 8.310 nan 0.000 0.504 84 T N 6.563 121.240 114.554 0.204 0.000 2.824 84 T HA 0.372 4.720 4.350 -0.003 0.000 0.282 84 T C -0.833 173.929 174.700 0.103 0.000 0.993 84 T CA -0.626 61.613 62.100 0.231 0.000 0.967 84 T CB 1.158 70.278 68.868 0.420 0.000 0.960 84 T HN 0.521 nan 8.240 nan 0.000 0.441 85 L N 4.818 126.099 121.223 0.096 0.000 2.272 85 L HA 0.562 4.901 4.340 -0.003 0.000 0.289 85 L C -0.623 176.290 176.870 0.072 0.000 1.032 85 L CA -0.673 54.193 54.840 0.043 0.000 0.810 85 L CB 0.549 42.633 42.059 0.041 0.000 1.205 85 L HN 0.701 nan 8.230 nan 0.000 0.422 86 I N 6.135 126.723 120.570 0.030 0.000 2.441 86 I HA 0.222 4.391 4.170 -0.003 0.000 0.287 86 I C 0.008 176.165 176.117 0.067 0.000 1.049 86 I CA 0.107 61.426 61.300 0.032 0.000 1.381 86 I CB 0.974 38.943 38.000 -0.052 0.000 1.409 86 I HN 0.456 nan 8.210 nan 0.000 0.523 87 I N 6.501 127.133 120.570 0.103 0.000 2.439 87 I HA 0.345 4.513 4.170 -0.003 0.000 0.285 87 I C 0.091 176.275 176.117 0.112 0.000 1.021 87 I CA -0.712 60.667 61.300 0.132 0.000 1.091 87 I CB 1.663 39.785 38.000 0.203 0.000 1.242 87 I HN 0.553 nan 8.210 nan 0.000 0.439 88 R N 4.389 124.946 120.500 0.095 0.000 2.643 88 R HA 0.435 4.773 4.340 -0.003 0.000 0.270 88 R C -1.062 175.289 176.300 0.085 0.000 1.061 88 R CA 0.202 56.358 56.100 0.094 0.000 1.107 88 R CB 0.654 31.009 30.300 0.093 0.000 0.999 88 R HN 0.693 nan 8.270 nan 0.000 0.460 89 C N 1.953 121.306 119.300 0.088 0.000 2.719 89 C HA 0.520 4.978 4.460 -0.003 0.000 0.327 89 C C -1.019 173.971 174.990 0.000 0.000 1.238 89 C CA -0.875 58.159 59.018 0.026 0.000 1.727 89 C CB 1.929 29.661 27.740 -0.014 0.000 2.256 89 C HN 0.754 nan 8.230 nan 0.000 0.489 90 D N 1.157 121.527 120.400 -0.049 0.000 2.252 90 D HA 0.409 5.047 4.640 -0.003 0.000 0.245 90 D C -0.600 175.634 176.300 -0.109 0.000 1.009 90 D CA -0.208 53.752 54.000 -0.068 0.000 0.870 90 D CB 1.449 42.212 40.800 -0.062 0.000 1.251 90 D HN 0.235 nan 8.370 nan 0.000 0.460 91 I N 2.608 123.105 120.570 -0.122 0.000 2.322 91 I HA 0.204 4.372 4.170 -0.003 0.000 0.292 91 I C 0.339 176.379 176.117 -0.128 0.000 1.060 91 I CA -0.162 61.040 61.300 -0.164 0.000 1.309 91 I CB -0.225 37.608 38.000 -0.278 0.000 1.415 91 I HN 0.124 nan 8.210 nan 0.000 0.492 92 L N 4.560 125.717 121.223 -0.110 0.000 2.334 92 L HA 0.447 4.785 4.340 -0.003 0.000 0.272 92 L C 0.408 177.211 176.870 -0.111 0.000 1.020 92 L CA -1.045 53.743 54.840 -0.087 0.000 0.812 92 L CB 1.323 43.342 42.059 -0.067 0.000 1.264 92 L HN 0.397 nan 8.230 nan 0.000 0.439 93 E N 4.076 124.232 120.200 -0.072 0.000 2.299 93 E HA 0.139 4.487 4.350 -0.003 0.000 0.272 93 E C -2.306 174.252 176.600 -0.069 0.000 1.043 93 E CA -1.572 54.785 56.400 -0.072 0.000 0.895 93 E CB 0.606 30.296 29.700 -0.017 0.000 1.011 93 E HN 0.135 nan 8.360 nan 0.000 0.432 94 P HA 0.087 nan 4.420 nan 0.000 0.271 94 P C 0.781 178.056 177.300 -0.043 0.000 1.216 94 P CA 0.685 63.746 63.100 -0.064 0.000 0.776 94 P CB 1.372 33.026 31.700 -0.077 0.000 0.881 95 G N 3.196 111.977 108.800 -0.032 0.000 4.825 95 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.224 95 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.224 95 G C 1.299 176.187 174.900 -0.021 0.000 1.356 95 G CA 1.147 46.233 45.100 -0.023 0.000 0.966 95 G HN 0.664 nan 8.290 nan 0.000 0.690 96 T N -0.283 114.257 114.554 -0.023 0.000 2.897 96 T HA 0.154 4.503 4.350 -0.003 0.000 0.271 96 T C 1.422 176.109 174.700 -0.021 0.000 1.084 96 T CA 1.582 63.671 62.100 -0.020 0.000 1.123 96 T CB -0.147 68.709 68.868 -0.019 0.000 0.865 96 T HN 1.478 nan 8.240 nan 0.000 0.496 97 L N 0.632 121.838 121.223 -0.028 0.000 3.742 97 L HA -0.222 4.116 4.340 -0.003 0.000 0.431 97 L C 1.057 177.909 176.870 -0.029 0.000 1.220 97 L CA 0.939 55.760 54.840 -0.031 0.000 0.863 97 L CB -1.951 40.092 42.059 -0.027 0.000 1.751 97 L HN 0.477 nan 8.230 nan 0.000 0.922 98 Q N -0.161 119.622 119.800 -0.029 0.000 2.349 98 Q HA 0.582 4.920 4.340 -0.003 0.000 0.209 98 Q C 1.156 177.135 176.000 -0.034 0.000 0.920 98 Q CA 0.614 56.401 55.803 -0.027 0.000 0.901 98 Q CB 0.645 29.369 28.738 -0.024 0.000 1.021 98 Q HN 0.630 nan 8.270 nan 0.000 0.519 99 G N 0.652 109.432 108.800 -0.033 0.000 3.435 99 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.683 99 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.683 99 G C -1.247 173.640 174.900 -0.021 0.000 1.189 99 G CA -1.032 44.045 45.100 -0.039 0.000 1.069 99 G HN 0.146 nan 8.290 nan 0.000 0.508 100 Y N 2.407 122.579 120.300 -0.213 0.000 2.916 100 Y HA 0.062 4.610 4.550 -0.003 0.000 0.344 100 Y C 1.784 177.541 175.900 -0.239 0.000 1.282 100 Y CA 0.669 58.607 58.100 -0.271 0.000 1.604 100 Y CB 0.518 38.712 38.460 -0.442 0.000 1.207 100 Y HN 0.762 nan 8.280 nan 0.000 0.561 101 D N 2.183 122.317 120.400 -0.443 0.000 2.338 101 D HA -0.000 4.638 4.640 -0.003 0.000 0.239 101 D C 1.393 177.427 176.300 -0.442 0.000 1.095 101 D CA 0.543 54.315 54.000 -0.380 0.000 0.888 101 D CB 0.060 40.708 40.800 -0.253 0.000 0.899 101 D HN 0.515 nan 8.370 nan 0.000 0.525 102 R N -0.331 119.733 120.500 -0.726 0.000 2.419 102 R HA 0.084 4.422 4.340 -0.003 0.000 0.235 102 R C -0.274 175.862 176.300 -0.273 0.000 0.899 102 R CA -0.239 55.516 56.100 -0.576 0.000 1.048 102 R CB 0.473 30.141 30.300 -1.053 0.000 1.182 102 R HN 0.053 nan 8.270 nan 0.000 0.544 103 D N 1.407 121.640 120.400 -0.279 0.000 2.338 103 D HA 0.022 4.660 4.640 -0.003 0.000 0.255 103 D C -1.467 174.791 176.300 -0.071 0.000 1.237 103 D CA -2.245 51.723 54.000 -0.053 0.000 0.883 103 D CB 1.441 42.185 40.800 -0.095 0.000 1.087 103 D HN -0.033 nan 8.370 nan 0.000 0.485 104 P HA -0.201 nan 4.420 nan 0.000 0.218 104 P C 1.406 178.505 177.300 -0.336 0.000 1.148 104 P CA 0.916 63.957 63.100 -0.098 0.000 0.822 104 P CB 0.386 32.125 31.700 0.065 0.000 0.784 105 R N 0.133 120.294 120.500 -0.564 0.000 2.073 105 R HA -0.066 4.272 4.340 -0.003 0.000 0.234 105 R C 2.591 178.745 176.300 -0.243 0.000 1.134 105 R CA 1.964 57.684 56.100 -0.634 0.000 0.952 105 R CB -0.662 29.345 30.300 -0.489 0.000 0.850 105 R HN 0.062 nan 8.270 nan 0.000 0.433 106 S N 0.733 116.320 115.700 -0.188 0.000 2.359 106 S HA -0.202 4.266 4.470 -0.003 0.000 0.223 106 S C 1.890 176.395 174.600 -0.158 0.000 1.039 106 S CA 1.715 59.831 58.200 -0.140 0.000 1.042 106 S CB -0.357 62.760 63.200 -0.137 0.000 0.915 106 S HN 0.306 nan 8.310 nan 0.000 0.439 107 I N 1.720 122.150 120.570 -0.233 0.000 2.194 107 I HA -0.298 3.870 4.170 -0.003 0.000 0.246 107 I C 2.720 178.709 176.117 -0.213 0.000 1.093 107 I CA 1.288 62.384 61.300 -0.339 0.000 1.355 107 I CB -0.675 36.975 38.000 -0.584 0.000 1.046 107 I HN 0.296 nan 8.210 nan 0.000 0.413 108 A N 0.910 123.676 122.820 -0.089 0.000 1.877 108 A HA -0.213 4.105 4.320 -0.003 0.000 0.216 108 A C 2.353 179.965 177.584 0.047 0.000 1.186 108 A CA 1.583 53.647 52.037 0.045 0.000 0.620 108 A CB -0.449 18.688 19.000 0.227 0.000 0.822 108 A HN 0.327 nan 8.150 nan 0.000 0.443 109 K N -0.520 119.893 120.400 0.022 0.000 2.063 109 K HA -0.156 4.162 4.320 -0.003 0.000 0.208 109 K C 2.275 178.892 176.600 0.028 0.000 1.048 109 K CA 1.519 57.824 56.287 0.030 0.000 0.928 109 K CB -0.253 32.251 32.500 0.007 0.000 0.713 109 K HN 0.428 nan 8.250 nan 0.000 0.442 110 R N 0.539 121.033 120.500 -0.010 0.000 2.091 110 R HA -0.120 4.218 4.340 -0.003 0.000 0.238 110 R C 2.445 178.783 176.300 0.063 0.000 1.136 110 R CA 1.348 57.451 56.100 0.005 0.000 0.959 110 R CB -0.468 29.796 30.300 -0.060 0.000 0.856 110 R HN 0.204 nan 8.270 nan 0.000 0.437 111 A N 1.392 124.238 122.820 0.043 0.000 1.940 111 A HA -0.208 4.110 4.320 -0.003 0.000 0.219 111 A C 1.921 179.620 177.584 0.193 0.000 1.176 111 A CA 1.437 53.546 52.037 0.120 0.000 0.631 111 A CB -0.320 18.748 19.000 0.113 0.000 0.814 111 A HN 0.340 nan 8.150 nan 0.000 0.446 112 E N -0.216 120.073 120.200 0.148 0.000 2.047 112 E HA -0.180 4.168 4.350 -0.003 0.000 0.191 112 E C 1.480 178.157 176.600 0.129 0.000 0.987 112 E CA 1.188 57.675 56.400 0.144 0.000 0.799 112 E CB -0.261 29.508 29.700 0.113 0.000 0.752 112 E HN 0.537 nan 8.360 nan 0.000 0.449 113 D N 0.294 120.761 120.400 0.111 0.000 2.117 113 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 113 D C 1.766 178.133 176.300 0.112 0.000 0.987 113 D CA 0.918 54.973 54.000 0.091 0.000 0.829 113 D CB -0.463 40.381 40.800 0.073 0.000 0.961 113 D HN 0.196 nan 8.370 nan 0.000 0.460 114 Y N 1.495 121.820 120.300 0.042 0.000 2.207 114 Y HA -0.195 4.354 4.550 -0.003 0.000 0.287 114 Y C 2.234 178.173 175.900 0.065 0.000 1.156 114 Y CA 1.189 59.319 58.100 0.050 0.000 1.182 114 Y CB -0.297 38.196 38.460 0.054 0.000 0.979 114 Y HN -0.048 nan 8.280 nan 0.000 0.521 115 L N 0.127 121.458 121.223 0.181 0.000 2.012 115 L HA -0.281 4.057 4.340 -0.003 0.000 0.210 115 L C 2.472 179.341 176.870 -0.001 0.000 1.073 115 L CA 1.903 56.807 54.840 0.107 0.000 0.748 115 L CB -0.455 41.704 42.059 0.167 0.000 0.891 115 L HN 0.317 nan 8.230 nan 0.000 0.431 116 R N -0.507 119.999 120.500 0.010 0.000 2.073 116 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 116 R C 2.273 178.540 176.300 -0.054 0.000 1.134 116 R CA 1.478 57.572 56.100 -0.010 0.000 0.952 116 R CB -0.459 29.847 30.300 0.010 0.000 0.850 116 R HN 0.467 nan 8.270 nan 0.000 0.433 117 A N 0.671 123.435 122.820 -0.094 0.000 1.972 117 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 117 A C 2.137 179.608 177.584 -0.188 0.000 1.169 117 A CA 2.009 53.967 52.037 -0.131 0.000 0.635 117 A CB -0.766 18.145 19.000 -0.149 0.000 0.810 117 A HN 0.547 nan 8.150 nan 0.000 0.446 118 T N -4.037 110.352 114.554 -0.275 0.000 3.085 118 T HA 0.322 4.670 4.350 -0.003 0.000 0.263 118 T C 1.558 176.206 174.700 -0.087 0.000 1.127 118 T CA 1.113 63.084 62.100 -0.215 0.000 1.103 118 T CB -0.401 68.324 68.868 -0.239 0.000 0.921 118 T HN 1.649 nan 8.240 nan 0.000 0.510 119 G N 1.487 110.250 108.800 -0.061 0.000 2.180 119 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.263 119 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.263 119 G C 0.786 175.689 174.900 0.004 0.000 0.989 119 G CA 0.592 45.679 45.100 -0.021 0.000 0.692 119 G HN 0.623 nan 8.290 nan 0.000 0.526 120 I N 0.121 120.702 120.570 0.017 0.000 2.394 120 I HA 0.280 4.448 4.170 -0.003 0.000 0.251 120 I C 1.577 177.727 176.117 0.056 0.000 1.136 120 I CA 1.432 62.766 61.300 0.057 0.000 1.425 120 I CB -0.237 37.822 38.000 0.098 0.000 1.079 120 I HN 0.635 nan 8.210 nan 0.000 0.425 121 A N 0.007 122.851 122.820 0.039 0.000 2.564 121 A HA 0.291 4.609 4.320 -0.003 0.000 0.291 121 A C -0.424 177.167 177.584 0.012 0.000 1.102 121 A CA -0.553 51.495 52.037 0.018 0.000 0.660 121 A CB 0.478 19.479 19.000 0.002 0.000 1.283 121 A HN 0.122 nan 8.150 nan 0.000 0.430 122 D N -0.129 120.271 120.400 0.001 0.000 2.277 122 D HA 0.082 4.720 4.640 -0.003 0.000 0.209 122 D C 0.642 176.950 176.300 0.014 0.000 0.970 122 D CA 1.712 55.717 54.000 0.007 0.000 0.874 122 D CB 0.138 40.940 40.800 0.003 0.000 0.982 122 D HN 0.741 nan 8.370 nan 0.000 0.504 123 T N -0.805 113.748 114.554 -0.003 0.000 2.912 123 T HA 0.536 4.884 4.350 -0.003 0.000 0.299 123 T C -0.430 174.252 174.700 -0.029 0.000 1.052 123 T CA -0.960 61.142 62.100 0.004 0.000 0.996 123 T CB 2.596 71.466 68.868 0.003 0.000 1.070 123 T HN -0.108 nan 8.240 nan 0.000 0.465 124 V N 2.045 121.973 119.914 0.023 0.000 2.394 124 V HA 0.614 4.732 4.120 -0.003 0.000 0.282 124 V C -0.674 175.427 176.094 0.013 0.000 1.031 124 V CA -0.946 61.354 62.300 0.000 0.000 0.881 124 V CB 0.754 32.688 31.823 0.184 0.000 0.982 124 V HN 0.740 nan 8.190 nan 0.000 0.451 125 L N 5.445 126.565 121.223 -0.172 0.000 2.287 125 L HA 0.628 4.966 4.340 -0.003 0.000 0.287 125 L C -0.607 176.113 176.870 -0.249 0.000 1.022 125 L CA -0.018 54.740 54.840 -0.135 0.000 0.814 125 L CB 1.029 42.903 42.059 -0.308 0.000 1.217 125 L HN 0.509 nan 8.230 nan 0.000 0.420 126 F N 1.184 121.032 119.950 -0.170 0.000 2.469 126 F HA 0.712 5.237 4.527 -0.003 0.000 0.332 126 F C 0.784 176.494 175.800 -0.149 0.000 1.103 126 F CA -0.633 57.200 58.000 -0.277 0.000 0.979 126 F CB 2.341 40.969 39.000 -0.620 0.000 1.137 126 F HN 0.444 nan 8.300 nan 0.000 0.463 127 G N 3.900 112.738 108.800 0.064 0.000 3.405 127 G HA2 0.510 4.469 3.960 -0.003 0.000 0.318 127 G HA3 0.510 4.469 3.960 -0.003 0.000 0.318 127 G C -3.262 171.725 174.900 0.145 0.000 1.597 127 G CA -1.488 43.679 45.100 0.111 0.000 1.022 127 G HN 0.219 nan 8.290 nan 0.000 0.506 128 P HA 0.276 nan 4.420 nan 0.000 0.280 128 P C -0.288 177.071 177.300 0.099 0.000 1.244 128 P CA -0.179 63.018 63.100 0.161 0.000 0.784 128 P CB 1.406 33.255 31.700 0.248 0.000 0.913 129 E N 3.810 124.083 120.200 0.121 0.000 2.490 129 E HA 0.237 4.585 4.350 -0.003 0.000 0.232 129 E C -2.255 174.377 176.600 0.055 0.000 1.091 129 E CA -1.931 54.509 56.400 0.067 0.000 1.050 129 E CB 0.014 29.743 29.700 0.047 0.000 1.342 129 E HN 0.398 nan 8.360 nan 0.000 0.454 130 P HA 0.014 nan 4.420 nan 0.000 0.271 130 P C -0.551 176.907 177.300 0.262 0.000 1.226 130 P CA 0.136 63.291 63.100 0.092 0.000 0.765 130 P CB 0.763 32.410 31.700 -0.088 0.000 0.835 131 E N 2.318 122.678 120.200 0.266 0.000 2.212 131 E HA 0.630 4.978 4.350 -0.003 0.000 0.270 131 E C -0.509 176.230 176.600 0.232 0.000 0.956 131 E CA -0.635 55.851 56.400 0.144 0.000 0.825 131 E CB 0.983 30.672 29.700 -0.018 0.000 1.167 131 E HN 0.416 nan 8.360 nan 0.000 0.400 132 F N -0.953 118.905 119.950 -0.154 0.000 2.650 132 F HA 0.679 5.204 4.527 -0.003 0.000 0.320 132 F C -1.296 174.190 175.800 -0.523 0.000 1.091 132 F CA -1.343 56.423 58.000 -0.390 0.000 0.962 132 F CB 0.862 39.434 39.000 -0.713 0.000 1.363 132 F HN 0.230 nan 8.300 nan 0.000 0.482 133 F N 1.442 121.234 119.950 -0.262 0.000 2.480 133 F HA 0.657 5.183 4.527 -0.003 0.000 0.329 133 F C -0.776 174.717 175.800 -0.511 0.000 1.091 133 F CA -0.886 56.823 58.000 -0.485 0.000 0.972 133 F CB 2.019 40.536 39.000 -0.804 0.000 1.150 133 F HN 0.360 nan 8.300 nan 0.000 0.467 134 L N 4.767 125.850 121.223 -0.234 0.000 2.356 134 L HA 0.461 4.799 4.340 -0.003 0.000 0.264 134 L C -1.250 175.616 176.870 -0.007 0.000 1.029 134 L CA -0.408 54.363 54.840 -0.116 0.000 0.897 134 L CB -0.454 41.588 42.059 -0.028 0.000 1.256 134 L HN 0.264 nan 8.230 nan 0.000 0.444 135 F N 1.193 121.239 119.950 0.160 0.000 2.408 135 F HA 0.408 4.933 4.527 -0.003 0.000 0.325 135 F C 1.504 177.370 175.800 0.110 0.000 1.082 135 F CA -0.788 57.299 58.000 0.146 0.000 1.032 135 F CB 0.650 39.742 39.000 0.153 0.000 1.259 135 F HN 0.345 nan 8.300 nan 0.000 0.503 136 D N -0.644 119.949 120.400 0.323 0.000 2.277 136 D HA -0.002 4.636 4.640 -0.003 0.000 0.209 136 D C -0.261 176.139 176.300 0.166 0.000 0.970 136 D CA 1.111 55.228 54.000 0.194 0.000 0.874 136 D CB 0.235 41.127 40.800 0.154 0.000 0.982 136 D HN 0.513 nan 8.370 nan 0.000 0.504 137 D N -0.396 120.112 120.400 0.180 0.000 2.970 137 D HA 0.374 5.012 4.640 -0.003 0.000 0.230 137 D C -1.769 174.593 176.300 0.103 0.000 1.276 137 D CA -0.642 53.431 54.000 0.122 0.000 0.910 137 D CB 1.851 42.708 40.800 0.095 0.000 1.590 137 D HN -0.189 nan 8.370 nan 0.000 0.551 138 I N 2.853 123.484 120.570 0.102 0.000 2.468 138 I HA 0.542 4.710 4.170 -0.003 0.000 0.285 138 I C -1.487 174.644 176.117 0.024 0.000 1.039 138 I CA -0.219 61.143 61.300 0.104 0.000 1.074 138 I CB 1.207 39.358 38.000 0.251 0.000 1.228 138 I HN 0.399 nan 8.210 nan 0.000 0.436 139 R N 6.758 127.261 120.500 0.004 0.000 2.599 139 R HA 0.849 5.187 4.340 -0.003 0.000 0.295 139 R C -1.556 174.666 176.300 -0.132 0.000 0.963 139 R CA -0.486 55.540 56.100 -0.124 0.000 0.883 139 R CB 1.779 32.081 30.300 0.002 0.000 1.171 139 R HN 0.584 nan 8.270 nan 0.000 0.450 140 F N -1.233 118.554 119.950 -0.271 0.000 2.741 140 F HA 0.875 5.400 4.527 -0.003 0.000 0.311 140 F C -0.600 174.890 175.800 -0.517 0.000 1.149 140 F CA -1.183 56.465 58.000 -0.586 0.000 0.930 140 F CB 1.523 40.339 39.000 -0.306 0.000 1.312 140 F HN 0.615 nan 8.300 nan 0.000 0.450 141 G N -0.128 108.507 108.800 -0.274 0.000 2.556 141 G HA2 0.758 4.716 3.960 -0.003 0.000 0.294 141 G HA3 0.758 4.716 3.960 -0.003 0.000 0.294 141 G C -2.513 172.427 174.900 0.068 0.000 1.516 141 G CA -0.320 44.785 45.100 0.008 0.000 0.824 141 G HN 1.543 nan 8.290 nan 0.000 0.535 142 A N -0.106 122.764 122.820 0.083 0.000 2.422 142 A HA 0.983 5.301 4.320 -0.003 0.000 0.302 142 A C -0.212 177.406 177.584 0.057 0.000 1.041 142 A CA 0.072 52.147 52.037 0.063 0.000 0.708 142 A CB 1.921 20.946 19.000 0.042 0.000 1.257 142 A HN 2.204 nan 8.150 nan 0.000 0.414 143 S N 1.474 117.202 115.700 0.047 0.000 2.638 143 S HA 0.483 4.951 4.470 -0.003 0.000 0.274 143 S C 0.856 175.475 174.600 0.030 0.000 1.157 143 S CA -0.016 58.205 58.200 0.035 0.000 0.826 143 S CB 0.888 64.106 63.200 0.029 0.000 1.139 143 S HN 1.336 nan 8.310 nan 0.000 0.474 144 I N 2.379 122.965 120.570 0.027 0.000 2.194 144 I HA -0.167 4.001 4.170 -0.003 0.000 0.246 144 I C 2.003 178.137 176.117 0.029 0.000 1.093 144 I CA 2.461 63.780 61.300 0.031 0.000 1.355 144 I CB -0.242 37.774 38.000 0.027 0.000 1.046 144 I HN 0.824 nan 8.210 nan 0.000 0.413 145 S N -0.312 115.394 115.700 0.011 0.000 2.603 145 S HA 0.403 4.871 4.470 -0.003 0.000 0.220 145 S C 0.633 175.207 174.600 -0.043 0.000 0.967 145 S CA 0.130 58.324 58.200 -0.010 0.000 0.920 145 S CB -0.103 63.086 63.200 -0.019 0.000 0.773 145 S HN 0.758 nan 8.310 nan 0.000 0.529 146 G N 0.022 108.806 108.800 -0.028 0.000 2.341 146 G HA2 0.432 4.390 3.960 -0.003 0.000 0.293 146 G HA3 0.432 4.390 3.960 -0.003 0.000 0.293 146 G C -1.287 173.613 174.900 -0.000 0.000 1.298 146 G CA -0.302 44.761 45.100 -0.061 0.000 0.868 146 G HN 1.164 nan 8.290 nan 0.000 0.540 147 S N -0.605 115.096 115.700 0.002 0.000 2.565 147 S HA 0.877 5.346 4.470 -0.003 0.000 0.269 147 S C -1.098 173.572 174.600 0.116 0.000 1.153 147 S CA -0.130 58.109 58.200 0.065 0.000 0.835 147 S CB 2.296 65.505 63.200 0.015 0.000 1.122 147 S HN 2.386 nan 8.310 nan 0.000 0.462 148 H N -1.114 117.940 119.070 -0.028 0.000 3.037 148 H HA 0.811 5.365 4.556 -0.003 0.000 0.336 148 H C -2.116 173.229 175.328 0.028 0.000 1.323 148 H CA -0.872 55.158 56.048 -0.030 0.000 1.159 148 H CB 0.964 30.701 29.762 -0.041 0.000 1.882 148 H HN 1.064 nan 8.280 nan 0.000 0.535 149 V N 0.670 120.554 119.914 -0.050 0.000 2.888 149 V HA 0.794 4.912 4.120 -0.003 0.000 0.309 149 V C -1.331 174.760 176.094 -0.004 0.000 1.114 149 V CA 0.076 62.341 62.300 -0.059 0.000 0.940 149 V CB 1.491 33.276 31.823 -0.062 0.000 1.021 149 V HN 1.330 nan 8.190 nan 0.000 0.426 150 A N 7.316 130.142 122.820 0.010 0.000 2.411 150 A HA 0.826 5.144 4.320 -0.003 0.000 0.285 150 A C -1.015 176.519 177.584 -0.084 0.000 1.129 150 A CA -0.416 51.602 52.037 -0.032 0.000 0.736 150 A CB 0.854 19.880 19.000 0.043 0.000 1.186 150 A HN 0.814 nan 8.150 nan 0.000 0.445 151 I N 1.848 122.297 120.570 -0.203 0.000 2.359 151 I HA 0.452 4.620 4.170 -0.003 0.000 0.294 151 I C -0.698 175.368 176.117 -0.085 0.000 0.987 151 I CA -0.200 60.919 61.300 -0.301 0.000 1.225 151 I CB 1.849 39.516 38.000 -0.555 0.000 1.366 151 I HN 0.588 nan 8.210 nan 0.000 0.466 152 D N 4.222 124.626 120.400 0.006 0.000 2.947 152 D HA 0.464 5.102 4.640 -0.003 0.000 0.224 152 D C -1.749 174.693 176.300 0.236 0.000 1.230 152 D CA -0.283 53.878 54.000 0.268 0.000 0.871 152 D CB 2.163 43.103 40.800 0.233 0.000 1.671 152 D HN 0.495 nan 8.370 nan 0.000 0.507 153 D N 2.137 122.691 120.400 0.256 0.000 2.736 153 D HA 0.200 4.838 4.640 -0.003 0.000 0.223 153 D C 0.579 176.897 176.300 0.030 0.000 1.231 153 D CA -0.623 53.483 54.000 0.177 0.000 0.818 153 D CB 1.543 42.512 40.800 0.281 0.000 1.587 153 D HN 0.225 nan 8.370 nan 0.000 0.463 154 I N 2.158 122.757 120.570 0.048 0.000 2.315 154 I HA -0.148 4.020 4.170 -0.003 0.000 0.251 154 I C 1.327 177.398 176.117 -0.078 0.000 1.125 154 I CA 1.820 63.110 61.300 -0.017 0.000 1.392 154 I CB -0.016 37.953 38.000 -0.052 0.000 1.065 154 I HN 0.543 nan 8.210 nan 0.000 0.424 155 E N 0.261 120.420 120.200 -0.068 0.000 2.502 155 E HA 0.104 4.452 4.350 -0.003 0.000 0.194 155 E C 1.019 177.475 176.600 -0.239 0.000 1.062 155 E CA 0.260 56.612 56.400 -0.079 0.000 0.867 155 E CB -0.197 29.525 29.700 0.037 0.000 0.888 155 E HN 0.578 nan 8.360 nan 0.000 0.510 156 G N 0.784 109.255 108.800 -0.548 0.000 2.335 156 G HA2 0.162 4.120 3.960 -0.003 0.000 0.268 156 G HA3 0.162 4.120 3.960 -0.003 0.000 0.268 156 G C 1.026 175.386 174.900 -0.901 0.000 1.228 156 G CA 0.262 44.575 45.100 -1.312 0.000 0.968 156 G HN 0.162 nan 8.290 nan 0.000 0.459 157 A N 3.213 125.781 122.820 -0.419 0.000 1.997 157 A HA -0.190 4.128 4.320 -0.003 0.000 0.221 157 A C 1.987 179.578 177.584 0.012 0.000 1.172 157 A CA 2.025 54.003 52.037 -0.099 0.000 0.645 157 A CB -0.733 18.304 19.000 0.061 0.000 0.813 157 A HN 1.169 nan 8.150 nan 0.000 0.454 158 W N -0.201 121.135 121.300 0.060 0.000 2.421 158 W HA -0.077 4.582 4.660 -0.003 0.000 0.270 158 W C 0.994 177.540 176.519 0.046 0.000 1.233 158 W CA 0.899 58.270 57.345 0.043 0.000 1.226 158 W CB -1.102 28.376 29.460 0.030 0.000 1.121 158 W HN 0.333 nan 8.180 nan 0.000 0.579 159 N N 0.874 119.501 118.700 -0.121 0.000 2.515 159 N HA -0.099 4.639 4.740 -0.003 0.000 0.191 159 N C 1.810 177.364 175.510 0.073 0.000 1.182 159 N CA 0.876 53.944 53.050 0.029 0.000 0.879 159 N CB -0.086 38.427 38.487 0.044 0.000 0.984 159 N HN 0.284 nan 8.380 nan 0.000 0.453 160 S N -0.319 115.409 115.700 0.046 0.000 2.402 160 S HA -0.206 4.262 4.470 -0.003 0.000 0.233 160 S C 1.906 176.533 174.600 0.045 0.000 1.030 160 S CA 1.455 59.680 58.200 0.042 0.000 1.003 160 S CB -0.405 62.813 63.200 0.031 0.000 0.813 160 S HN 0.387 nan 8.310 nan 0.000 0.477 161 S N 0.192 115.921 115.700 0.048 0.000 2.524 161 S HA 0.143 4.611 4.470 -0.003 0.000 0.216 161 S C 0.639 175.234 174.600 -0.009 0.000 0.987 161 S CA -0.183 58.033 58.200 0.026 0.000 0.909 161 S CB -0.706 62.514 63.200 0.033 0.000 0.781 161 S HN 0.397 nan 8.310 nan 0.000 0.521 162 T N 3.750 118.281 114.554 -0.039 0.000 2.888 162 T HA 0.170 4.518 4.350 -0.003 0.000 0.301 162 T C -0.097 174.450 174.700 -0.255 0.000 1.001 162 T CA 0.110 62.091 62.100 -0.198 0.000 1.147 162 T CB 0.452 69.075 68.868 -0.408 0.000 0.931 162 T HN 0.312 nan 8.240 nan 0.000 0.541 163 K N 2.590 122.843 120.400 -0.245 0.000 2.297 163 K HA 0.186 4.504 4.320 -0.003 0.000 0.286 163 K C -0.319 176.120 176.600 -0.268 0.000 1.053 163 K CA -0.224 55.966 56.287 -0.162 0.000 0.940 163 K CB 0.699 33.148 32.500 -0.084 0.000 1.019 163 K HN 0.631 nan 8.250 nan 0.000 0.475 164 Y N 1.113 121.420 120.300 0.010 0.000 2.445 164 Y HA -0.067 4.481 4.550 -0.003 0.000 0.247 164 Y C 1.302 177.208 175.900 0.009 0.000 1.129 164 Y CA 0.154 58.260 58.100 0.011 0.000 1.251 164 Y CB 0.273 38.738 38.460 0.009 0.000 1.176 164 Y HN 0.908 nan 8.280 nan 0.000 0.522 165 E N -1.851 118.429 120.200 0.134 0.000 4.586 165 E HA -0.318 4.030 4.350 -0.003 0.000 0.271 165 E C 1.566 178.212 176.600 0.078 0.000 0.767 165 E CA 1.607 58.058 56.400 0.085 0.000 1.491 165 E CB -1.804 27.937 29.700 0.068 0.000 1.758 165 E HN 0.412 nan 8.360 nan 0.000 0.398 166 G N 0.690 109.546 108.800 0.093 0.000 2.464 166 G HA2 0.415 4.373 3.960 -0.003 0.000 0.217 166 G HA3 0.415 4.373 3.960 -0.003 0.000 0.217 166 G C 0.982 175.914 174.900 0.053 0.000 1.138 166 G CA 0.452 45.583 45.100 0.052 0.000 0.793 166 G HN 1.331 nan 8.290 nan 0.000 0.539 167 G N -0.917 107.938 108.800 0.091 0.000 2.362 167 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.656 167 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.656 167 G C 0.103 175.073 174.900 0.117 0.000 1.376 167 G CA 0.218 45.369 45.100 0.084 0.000 0.971 167 G HN 0.140 nan 8.290 nan 0.000 0.636 168 N N 0.251 119.024 118.700 0.122 0.000 2.409 168 N HA -0.051 4.687 4.740 -0.003 0.000 0.174 168 N C 1.542 177.071 175.510 0.032 0.000 1.037 168 N CA 1.312 54.464 53.050 0.170 0.000 0.898 168 N CB -0.236 38.368 38.487 0.195 0.000 1.010 168 N HN 0.600 nan 8.380 nan 0.000 0.445 169 K N -1.199 119.202 120.400 0.002 0.000 3.580 169 K HA -0.221 4.097 4.320 -0.003 0.000 0.288 169 K C 1.097 177.619 176.600 -0.128 0.000 1.160 169 K CA 1.322 57.594 56.287 -0.025 0.000 1.053 169 K CB -2.292 30.208 32.500 0.001 0.000 1.362 169 K HN 0.420 nan 8.250 nan 0.000 0.436 170 G N 1.372 110.096 108.800 -0.127 0.000 2.249 170 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.273 170 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.273 170 G C 0.023 174.734 174.900 -0.314 0.000 0.995 170 G CA 1.287 46.266 45.100 -0.202 0.000 0.671 170 G HN 0.615 nan 8.290 nan 0.000 0.539 171 H N 0.100 119.163 119.070 -0.013 0.000 2.723 171 H HA 0.571 5.125 4.556 -0.003 0.000 0.294 171 H C 0.682 175.995 175.328 -0.025 0.000 1.079 171 H CA 0.181 56.219 56.048 -0.016 0.000 1.411 171 H CB 0.834 30.586 29.762 -0.017 0.000 1.439 171 H HN 0.472 nan 8.280 nan 0.000 0.474 172 R N 3.892 124.421 120.500 0.049 0.000 2.604 172 R HA 0.242 4.580 4.340 -0.003 0.000 0.270 172 R C -2.992 173.305 176.300 -0.004 0.000 1.052 172 R CA -1.684 54.419 56.100 0.004 0.000 0.902 172 R CB 2.162 32.442 30.300 -0.033 0.000 1.233 172 R HN 0.366 nan 8.270 nan 0.000 0.455 173 P HA 0.105 nan 4.420 nan 0.000 0.271 173 P C 0.046 177.347 177.300 0.002 0.000 1.233 173 P CA 0.037 63.120 63.100 -0.028 0.000 0.764 173 P CB 1.100 32.752 31.700 -0.080 0.000 0.825 174 G N 2.174 110.984 108.800 0.017 0.000 2.647 174 G HA2 0.159 4.117 3.960 -0.003 0.000 0.271 174 G HA3 0.159 4.117 3.960 -0.003 0.000 0.271 174 G C 1.357 176.296 174.900 0.065 0.000 1.300 174 G CA -0.034 45.089 45.100 0.038 0.000 0.997 174 G HN 0.380 nan 8.290 nan 0.000 0.533 175 V N -1.835 118.132 119.914 0.087 0.000 2.255 175 V HA -0.034 4.084 4.120 -0.003 0.000 0.247 175 V C 1.841 177.995 176.094 0.099 0.000 1.051 175 V CA 2.113 64.483 62.300 0.115 0.000 1.018 175 V CB -0.601 31.291 31.823 0.115 0.000 0.641 175 V HN 0.554 nan 8.190 nan 0.000 0.445 176 K N 0.990 121.430 120.400 0.067 0.000 2.570 176 K HA 0.363 4.681 4.320 -0.003 0.000 0.210 176 K C 1.265 177.897 176.600 0.052 0.000 1.048 176 K CA 0.479 56.801 56.287 0.059 0.000 1.167 176 K CB 0.415 32.933 32.500 0.029 0.000 0.892 176 K HN 0.636 nan 8.250 nan 0.000 0.480 177 G N -0.179 108.653 108.800 0.053 0.000 3.502 177 G HA2 0.022 3.980 3.960 -0.003 0.000 0.267 177 G HA3 0.022 3.980 3.960 -0.003 0.000 0.267 177 G C 0.977 175.879 174.900 0.003 0.000 1.090 177 G CA -0.249 44.872 45.100 0.036 0.000 0.795 177 G HN 0.323 nan 8.290 nan 0.000 0.535 178 G N -0.161 108.640 108.800 0.002 0.000 2.598 178 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.215 178 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.215 178 G C 0.290 175.108 174.900 -0.137 0.000 1.131 178 G CA -0.113 44.867 45.100 -0.200 0.000 0.785 178 G HN 0.386 nan 8.290 nan 0.000 0.539 179 Y N 0.950 121.204 120.300 -0.077 0.000 2.613 179 Y HA 0.376 4.924 4.550 -0.003 0.000 0.354 179 Y C 0.249 176.150 175.900 0.001 0.000 1.063 179 Y CA -0.925 57.122 58.100 -0.089 0.000 1.384 179 Y CB -0.281 38.029 38.460 -0.250 0.000 1.199 179 Y HN 0.167 nan 8.280 nan 0.000 0.517 180 F N 1.555 121.321 119.950 -0.307 0.000 2.411 180 F HA -0.210 4.316 4.527 -0.003 0.000 0.393 180 F C -1.802 173.904 175.800 -0.157 0.000 0.576 180 F CA -0.393 57.435 58.000 -0.287 0.000 1.609 180 F CB -2.401 36.413 39.000 -0.309 0.000 2.186 180 F HN 0.400 nan 8.300 nan 0.000 0.274 181 P HA 0.401 nan 4.420 nan 0.000 0.268 181 P C 0.083 177.361 177.300 -0.036 0.000 1.205 181 P CA -0.145 62.953 63.100 -0.002 0.000 0.771 181 P CB 0.819 32.511 31.700 -0.013 0.000 0.858 182 V N 0.537 120.426 119.914 -0.042 0.000 3.237 182 V HA 0.240 4.358 4.120 -0.003 0.000 0.305 182 V C -2.250 173.817 176.094 -0.045 0.000 1.096 182 V CA -1.831 60.437 62.300 -0.053 0.000 1.130 182 V CB -1.087 30.702 31.823 -0.057 0.000 1.048 182 V HN 0.433 nan 8.190 nan 0.000 0.484 183 P HA 0.086 nan 4.420 nan 0.000 0.266 183 P C -1.796 175.461 177.300 -0.071 0.000 1.186 183 P CA -0.463 62.615 63.100 -0.037 0.000 0.767 183 P CB -0.131 31.554 31.700 -0.024 0.000 0.820 184 P HA -0.024 nan 4.420 nan 0.000 0.245 184 P C 0.945 178.246 177.300 0.001 0.000 1.212 184 P CA 0.524 63.598 63.100 -0.045 0.000 0.774 184 P CB 0.137 31.805 31.700 -0.053 0.000 0.999 185 V N 0.815 120.727 119.914 -0.003 0.000 2.343 185 V HA -0.153 3.965 4.120 -0.003 0.000 0.247 185 V C 1.186 177.285 176.094 0.007 0.000 1.051 185 V CA 1.834 64.149 62.300 0.024 0.000 1.036 185 V CB -1.164 30.663 31.823 0.007 0.000 0.654 185 V HN 0.211 nan 8.190 nan 0.000 0.451 186 D N -0.226 120.176 120.400 0.004 0.000 2.365 186 D HA 0.107 4.746 4.640 -0.003 0.000 0.237 186 D C 1.303 177.642 176.300 0.065 0.000 1.190 186 D CA 0.610 54.648 54.000 0.063 0.000 0.867 186 D CB 1.292 42.130 40.800 0.062 0.000 1.050 186 D HN 0.248 nan 8.370 nan 0.000 0.491 187 S N 2.617 118.364 115.700 0.079 0.000 2.522 187 S HA -0.014 4.454 4.470 -0.003 0.000 0.227 187 S C 1.500 176.109 174.600 0.015 0.000 0.986 187 S CA 0.388 58.612 58.200 0.040 0.000 0.929 187 S CB 0.066 63.287 63.200 0.035 0.000 0.769 187 S HN 0.408 nan 8.310 nan 0.000 0.529 188 A N 0.428 123.251 122.820 0.006 0.000 2.460 188 A HA 0.404 4.722 4.320 -0.003 0.000 0.258 188 A C 1.795 179.312 177.584 -0.111 0.000 1.300 188 A CA 0.178 52.167 52.037 -0.079 0.000 0.913 188 A CB -0.320 18.599 19.000 -0.134 0.000 1.031 188 A HN 0.448 nan 8.150 nan 0.000 0.512 189 Q N 1.244 121.019 119.800 -0.041 0.000 2.014 189 Q HA -0.231 4.107 4.340 -0.003 0.000 0.207 189 Q C 1.089 177.039 176.000 -0.084 0.000 0.993 189 Q CA 2.589 58.382 55.803 -0.017 0.000 0.850 189 Q CB -0.238 28.517 28.738 0.029 0.000 0.916 189 Q HN 0.582 nan 8.270 nan 0.000 0.417 190 D N -0.563 119.801 120.400 -0.060 0.000 2.178 190 D HA -0.109 4.529 4.640 -0.003 0.000 0.201 190 D C 1.906 178.059 176.300 -0.244 0.000 0.980 190 D CA 1.229 55.195 54.000 -0.057 0.000 0.842 190 D CB -0.101 40.742 40.800 0.071 0.000 0.948 190 D HN 0.422 nan 8.370 nan 0.000 0.472 191 I N 0.530 120.826 120.570 -0.455 0.000 2.286 191 I HA -0.172 3.996 4.170 -0.003 0.000 0.245 191 I C 2.503 178.319 176.117 -0.502 0.000 1.104 191 I CA 0.766 61.577 61.300 -0.816 0.000 1.397 191 I CB -0.162 37.374 38.000 -0.774 0.000 1.072 191 I HN -0.122 nan 8.210 nan 0.000 0.417 192 R N 0.571 120.812 120.500 -0.431 0.000 2.066 192 R HA -0.089 4.249 4.340 -0.003 0.000 0.232 192 R C 2.565 178.489 176.300 -0.627 0.000 1.131 192 R CA 1.579 57.360 56.100 -0.531 0.000 0.955 192 R CB -0.425 29.432 30.300 -0.738 0.000 0.851 192 R HN 0.248 nan 8.270 nan 0.000 0.432 193 S N 0.868 116.239 115.700 -0.548 0.000 2.370 193 S HA -0.164 4.304 4.470 -0.003 0.000 0.226 193 S C 1.763 176.308 174.600 -0.092 0.000 1.033 193 S CA 1.111 59.212 58.200 -0.165 0.000 1.011 193 S CB -0.152 63.062 63.200 0.023 0.000 0.852 193 S HN 0.316 nan 8.310 nan 0.000 0.457 194 E N 0.746 120.880 120.200 -0.110 0.000 2.085 194 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 194 E C 2.028 178.592 176.600 -0.059 0.000 0.994 194 E CA 1.020 57.395 56.400 -0.041 0.000 0.801 194 E CB -0.195 29.507 29.700 0.003 0.000 0.743 194 E HN 0.541 nan 8.360 nan 0.000 0.453 195 M N -0.315 119.200 119.600 -0.140 0.000 2.159 195 M HA -0.200 4.279 4.480 -0.003 0.000 0.263 195 M C 2.612 178.854 176.300 -0.097 0.000 1.063 195 M CA 1.051 56.267 55.300 -0.141 0.000 1.110 195 M CB -0.307 32.156 32.600 -0.229 0.000 1.374 195 M HN 0.214 nan 8.290 nan 0.000 0.411 196 C N 0.423 119.681 119.300 -0.069 0.000 2.436 196 C HA -0.113 4.345 4.460 -0.003 0.000 0.277 196 C C 2.677 177.668 174.990 0.002 0.000 1.241 196 C CA 0.617 59.637 59.018 0.004 0.000 1.721 196 C CB -1.097 26.692 27.740 0.081 0.000 2.043 196 C HN 0.526 nan 8.230 nan 0.000 0.472 197 L N 0.554 121.776 121.223 -0.002 0.000 2.012 197 L HA -0.151 4.187 4.340 -0.003 0.000 0.210 197 L C 2.566 179.422 176.870 -0.025 0.000 1.073 197 L CA 1.380 56.217 54.840 -0.004 0.000 0.748 197 L CB -0.963 41.098 42.059 0.003 0.000 0.891 197 L HN 0.210 nan 8.230 nan 0.000 0.431 198 V N -0.486 119.405 119.914 -0.038 0.000 2.515 198 V HA -0.284 3.834 4.120 -0.003 0.000 0.250 198 V C 2.490 178.549 176.094 -0.059 0.000 1.058 198 V CA 1.637 63.891 62.300 -0.077 0.000 1.064 198 V CB -0.398 31.375 31.823 -0.083 0.000 0.675 198 V HN 0.388 nan 8.190 nan 0.000 0.461 199 M N -0.652 118.928 119.600 -0.033 0.000 2.117 199 M HA -0.200 4.278 4.480 -0.003 0.000 0.262 199 M C 2.258 178.559 176.300 0.002 0.000 1.065 199 M CA 1.890 57.185 55.300 -0.007 0.000 1.114 199 M CB -0.461 32.144 32.600 0.008 0.000 1.361 199 M HN 0.371 nan 8.290 nan 0.000 0.408 200 E N -0.114 120.085 120.200 -0.001 0.000 2.106 200 E HA -0.255 4.093 4.350 -0.003 0.000 0.192 200 E C 1.954 178.546 176.600 -0.014 0.000 0.984 200 E CA 1.004 57.403 56.400 -0.002 0.000 0.806 200 E CB -0.256 29.445 29.700 0.001 0.000 0.750 200 E HN 0.565 nan 8.360 nan 0.000 0.458 201 Q N 0.069 119.851 119.800 -0.030 0.000 2.297 201 Q HA -0.109 4.229 4.340 -0.003 0.000 0.208 201 Q C 1.580 177.550 176.000 -0.051 0.000 0.981 201 Q CA 0.948 56.724 55.803 -0.046 0.000 0.876 201 Q CB 0.127 28.821 28.738 -0.074 0.000 0.921 201 Q HN 0.268 nan 8.270 nan 0.000 0.446 202 M N -1.681 117.895 119.600 -0.040 0.000 2.419 202 M HA 0.195 4.673 4.480 -0.003 0.000 0.252 202 M C 0.640 176.939 176.300 -0.001 0.000 1.143 202 M CA 0.593 55.877 55.300 -0.026 0.000 0.985 202 M CB 1.239 33.832 32.600 -0.012 0.000 1.489 202 M HN 0.348 nan 8.290 nan 0.000 0.484 203 G N 1.151 109.950 108.800 -0.001 0.000 2.141 203 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.231 203 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.231 203 G C -0.379 174.525 174.900 0.005 0.000 0.984 203 G CA -0.435 44.666 45.100 0.003 0.000 0.660 203 G HN 0.293 nan 8.290 nan 0.000 0.525 204 L N 0.080 121.312 121.223 0.016 0.000 2.387 204 L HA 0.749 5.087 4.340 -0.003 0.000 0.266 204 L C 0.627 177.503 176.870 0.009 0.000 1.059 204 L CA -0.920 53.935 54.840 0.025 0.000 0.801 204 L CB 1.901 44.002 42.059 0.070 0.000 1.223 204 L HN -0.029 nan 8.230 nan 0.000 0.456 205 V N 2.350 122.260 119.914 -0.005 0.000 2.326 205 V HA 0.318 4.436 4.120 -0.003 0.000 0.281 205 V C -0.148 175.955 176.094 0.014 0.000 1.015 205 V CA -0.821 61.471 62.300 -0.014 0.000 0.823 205 V CB 1.503 33.288 31.823 -0.062 0.000 1.009 205 V HN 0.431 nan 8.190 nan 0.000 0.436 206 V N 5.097 125.034 119.914 0.038 0.000 2.715 206 V HA 0.165 4.283 4.120 -0.003 0.000 0.299 206 V C 1.096 177.216 176.094 0.044 0.000 1.054 206 V CA 0.260 62.600 62.300 0.066 0.000 1.077 206 V CB 1.075 32.947 31.823 0.081 0.000 0.972 206 V HN 0.969 nan 8.190 nan 0.000 0.484 207 E N 2.701 122.936 120.200 0.058 0.000 2.332 207 E HA 0.494 4.842 4.350 -0.003 0.000 0.202 207 E C 0.330 176.954 176.600 0.039 0.000 0.877 207 E CA 0.667 57.091 56.400 0.040 0.000 0.979 207 E CB 1.047 30.773 29.700 0.044 0.000 0.969 207 E HN 0.779 nan 8.360 nan 0.000 0.495 208 A N 1.112 123.975 122.820 0.072 0.000 2.608 208 A HA 0.516 4.835 4.320 -0.003 0.000 0.292 208 A C -1.827 175.834 177.584 0.128 0.000 1.066 208 A CA -0.903 51.167 52.037 0.055 0.000 0.676 208 A CB 0.984 20.037 19.000 0.089 0.000 1.277 208 A HN 0.319 nan 8.150 nan 0.000 0.413 209 H N -0.436 118.678 119.070 0.075 0.000 2.806 209 H HA 0.897 5.451 4.556 -0.003 0.000 0.367 209 H C -0.876 174.467 175.328 0.025 0.000 1.136 209 H CA -0.325 55.735 56.048 0.020 0.000 1.178 209 H CB 1.024 30.780 29.762 -0.010 0.000 1.718 209 H HN 1.212 nan 8.280 nan 0.000 0.540 210 H N -0.726 118.435 119.070 0.151 0.000 3.014 210 H HA 0.327 4.881 4.556 -0.003 0.000 0.337 210 H C -1.292 174.073 175.328 0.062 0.000 1.320 210 H CA -1.132 54.951 56.048 0.058 0.000 1.128 210 H CB 0.751 30.497 29.762 -0.026 0.000 1.862 210 H HN 0.818 nan 8.280 nan 0.000 0.536 211 H N 1.191 120.303 119.070 0.071 0.000 2.732 211 H HA 0.199 4.753 4.556 -0.003 0.000 0.351 211 H C -0.143 175.262 175.328 0.128 0.000 1.090 211 H CA 0.256 56.302 56.048 -0.004 0.000 1.431 211 H CB 0.967 30.739 29.762 0.018 0.000 1.447 211 H HN 0.692 nan 8.280 nan 0.000 0.582 212 E N 2.506 122.847 120.200 0.235 0.000 2.790 212 E HA 0.069 4.417 4.350 -0.003 0.000 0.256 212 E C 1.406 178.256 176.600 0.416 0.000 1.246 212 E CA -0.639 55.954 56.400 0.321 0.000 1.041 212 E CB 1.111 30.809 29.700 -0.003 0.000 1.272 212 E HN 0.426 nan 8.360 nan 0.000 0.603 213 V N 0.728 120.822 119.914 0.300 0.000 2.427 213 V HA -0.131 3.987 4.120 -0.003 0.000 0.248 213 V C 0.971 177.172 176.094 0.179 0.000 1.051 213 V CA 1.565 63.990 62.300 0.209 0.000 1.048 213 V CB -0.496 31.365 31.823 0.065 0.000 0.666 213 V HN 0.600 nan 8.190 nan 0.000 0.456 214 A N 0.077 123.011 122.820 0.190 0.000 2.462 214 A HA 0.350 4.668 4.320 -0.003 0.000 0.243 214 A C 0.733 178.507 177.584 0.317 0.000 1.076 214 A CA 0.581 52.781 52.037 0.272 0.000 0.773 214 A CB 0.121 19.382 19.000 0.436 0.000 1.010 214 A HN 0.331 nan 8.150 nan 0.000 0.493 215 T N 1.106 115.822 114.554 0.270 0.000 2.640 215 T HA 0.348 4.696 4.350 -0.003 0.000 0.316 215 T C 1.118 176.002 174.700 0.306 0.000 1.036 215 T CA 1.233 63.462 62.100 0.215 0.000 1.009 215 T CB -0.080 68.865 68.868 0.128 0.000 1.017 215 T HN 2.385 nan 8.240 nan 0.000 0.530 216 A N -0.015 122.896 122.820 0.151 0.000 2.745 216 A HA 0.089 4.407 4.320 -0.003 0.000 0.296 216 A C 1.427 179.320 177.584 0.516 0.000 1.500 216 A CA 1.407 53.589 52.037 0.240 0.000 0.766 216 A CB -2.274 16.901 19.000 0.292 0.000 1.030 216 A HN 2.647 nan 8.150 nan 0.000 0.489 217 G N -2.022 106.964 108.800 0.310 0.000 2.171 217 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.238 217 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.238 217 G C -0.141 174.600 174.900 -0.265 0.000 1.039 217 G CA 0.790 45.931 45.100 0.069 0.000 0.759 217 G HN 1.535 nan 8.290 nan 0.000 0.501 218 Q N -0.278 119.261 119.800 -0.434 0.000 2.304 218 Q HA 0.502 4.840 4.340 -0.003 0.000 0.260 218 Q C 0.225 175.675 176.000 -0.917 0.000 0.965 218 Q CA 0.068 55.280 55.803 -0.984 0.000 0.898 218 Q CB 0.328 28.554 28.738 -0.853 0.000 1.196 218 Q HN 0.580 nan 8.270 nan 0.000 0.402 219 N N 2.037 120.076 118.700 -1.101 0.000 2.455 219 N HA 0.403 5.141 4.740 -0.003 0.000 0.278 219 N C -1.831 172.996 175.510 -1.138 0.000 1.291 219 N CA -0.741 51.638 53.050 -1.118 0.000 0.780 219 N CB 1.980 39.732 38.487 -1.225 0.000 1.520 219 N HN 0.457 nan 8.380 nan 0.000 0.486 220 E N 0.650 120.409 120.200 -0.736 0.000 2.291 220 E HA 0.408 4.756 4.350 -0.003 0.000 0.276 220 E C -1.828 174.696 176.600 -0.128 0.000 0.896 220 E CA -0.576 55.588 56.400 -0.394 0.000 0.774 220 E CB 1.621 31.067 29.700 -0.423 0.000 1.227 220 E HN 0.223 nan 8.360 nan 0.000 0.413 221 V N 3.102 123.169 119.914 0.254 0.000 2.334 221 V HA 0.531 4.649 4.120 -0.003 0.000 0.281 221 V C 0.093 176.388 176.094 0.335 0.000 1.016 221 V CA -0.597 61.883 62.300 0.300 0.000 0.832 221 V CB 1.060 33.068 31.823 0.309 0.000 0.999 221 V HN 0.764 nan 8.190 nan 0.000 0.439 222 A N 3.795 126.748 122.820 0.220 0.000 2.362 222 A HA 0.660 4.978 4.320 -0.003 0.000 0.276 222 A C 0.246 177.925 177.584 0.158 0.000 1.153 222 A CA -0.024 52.119 52.037 0.178 0.000 0.813 222 A CB 0.605 19.704 19.000 0.165 0.000 1.081 222 A HN 0.682 nan 8.150 nan 0.000 0.507 223 T N 2.142 116.770 114.554 0.123 0.000 2.861 223 T HA 0.373 4.721 4.350 -0.003 0.000 0.287 223 T C 0.128 174.857 174.700 0.048 0.000 1.003 223 T CA -0.583 61.577 62.100 0.100 0.000 0.977 223 T CB 0.624 69.583 68.868 0.151 0.000 0.996 223 T HN 0.753 nan 8.240 nan 0.000 0.448 224 R N 2.960 123.458 120.500 -0.003 0.000 2.585 224 R HA 0.189 4.527 4.340 -0.003 0.000 0.275 224 R C 0.390 176.613 176.300 -0.128 0.000 1.018 224 R CA -0.195 55.851 56.100 -0.089 0.000 1.072 224 R CB 0.119 30.282 30.300 -0.227 0.000 0.953 224 R HN 0.610 nan 8.270 nan 0.000 0.419 225 F N 2.378 122.311 119.950 -0.027 0.000 2.587 225 F HA 0.163 4.688 4.527 -0.003 0.000 0.327 225 F C 0.131 175.923 175.800 -0.014 0.000 1.232 225 F CA -0.376 57.606 58.000 -0.030 0.000 1.353 225 F CB 0.242 39.203 39.000 -0.064 0.000 1.156 225 F HN 0.396 nan 8.300 nan 0.000 0.599 226 N N -1.585 117.291 118.700 0.293 0.000 3.106 226 N HA 0.199 4.938 4.740 -0.003 0.000 0.253 226 N C -1.517 174.137 175.510 0.239 0.000 1.506 226 N CA -0.022 53.146 53.050 0.196 0.000 0.876 226 N CB 1.975 40.499 38.487 0.062 0.000 1.452 226 N HN 0.953 nan 8.380 nan 0.000 0.542 227 T N -0.980 113.675 114.554 0.168 0.000 2.918 227 T HA 0.137 4.485 4.350 -0.003 0.000 0.302 227 T C 1.868 176.656 174.700 0.147 0.000 1.045 227 T CA -0.117 62.075 62.100 0.153 0.000 1.114 227 T CB 0.623 69.558 68.868 0.112 0.000 0.965 227 T HN 0.567 nan 8.240 nan 0.000 0.540 228 M N 2.067 121.778 119.600 0.184 0.000 2.706 228 M HA -0.233 4.245 4.480 -0.003 0.000 0.266 228 M C 2.209 178.554 176.300 0.076 0.000 1.060 228 M CA 2.823 58.164 55.300 0.070 0.000 1.070 228 M CB -1.083 31.584 32.600 0.112 0.000 1.241 228 M HN 0.904 nan 8.290 nan 0.000 0.488 229 T N 0.219 114.847 114.554 0.123 0.000 2.881 229 T HA -0.161 4.187 4.350 -0.003 0.000 0.270 229 T C 1.793 176.583 174.700 0.150 0.000 1.068 229 T CA 1.278 63.482 62.100 0.174 0.000 1.131 229 T CB -0.265 68.712 68.868 0.182 0.000 0.871 229 T HN 0.361 nan 8.240 nan 0.000 0.479 230 K N 0.833 121.300 120.400 0.111 0.000 2.103 230 K HA -0.055 4.263 4.320 -0.003 0.000 0.204 230 K C 2.355 178.999 176.600 0.073 0.000 1.052 230 K CA 1.018 57.359 56.287 0.090 0.000 0.945 230 K CB -0.071 32.472 32.500 0.071 0.000 0.722 230 K HN 0.050 nan 8.250 nan 0.000 0.443 231 K N 0.929 121.375 120.400 0.076 0.000 2.057 231 K HA -0.022 4.296 4.320 -0.003 0.000 0.206 231 K C 1.754 178.411 176.600 0.094 0.000 1.050 231 K CA 1.442 57.778 56.287 0.082 0.000 0.935 231 K CB -0.423 32.118 32.500 0.069 0.000 0.715 231 K HN 0.152 nan 8.250 nan 0.000 0.439 232 A N 1.264 124.115 122.820 0.053 0.000 1.908 232 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 232 A C 1.666 179.017 177.584 -0.388 0.000 1.181 232 A CA 2.169 54.008 52.037 -0.330 0.000 0.627 232 A CB -0.757 17.779 19.000 -0.773 0.000 0.818 232 A HN 0.441 nan 8.150 nan 0.000 0.445 233 D N -0.133 120.204 120.400 -0.105 0.000 2.144 233 D HA -0.137 4.501 4.640 -0.003 0.000 0.199 233 D C 1.785 178.098 176.300 0.022 0.000 0.984 233 D CA 1.393 55.421 54.000 0.047 0.000 0.834 233 D CB -0.541 40.340 40.800 0.134 0.000 0.955 233 D HN 0.664 nan 8.370 nan 0.000 0.465 234 E N 0.115 120.332 120.200 0.028 0.000 2.204 234 E HA -0.119 4.229 4.350 -0.003 0.000 0.195 234 E C 2.020 178.652 176.600 0.054 0.000 0.990 234 E CA 0.261 56.691 56.400 0.051 0.000 0.821 234 E CB 0.135 29.867 29.700 0.054 0.000 0.750 234 E HN 0.219 nan 8.360 nan 0.000 0.477 235 I N 1.396 121.956 120.570 -0.017 0.000 2.252 235 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 235 I C 2.325 178.412 176.117 -0.051 0.000 1.102 235 I CA 1.260 62.517 61.300 -0.072 0.000 1.385 235 I CB -1.029 36.869 38.000 -0.169 0.000 1.064 235 I HN 0.132 nan 8.210 nan 0.000 0.414 236 Q N 0.253 120.015 119.800 -0.062 0.000 2.124 236 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 236 Q C 2.385 178.415 176.000 0.049 0.000 0.977 236 Q CA 1.374 57.170 55.803 -0.012 0.000 0.850 236 Q CB -0.212 28.542 28.738 0.027 0.000 0.901 236 Q HN 0.518 nan 8.270 nan 0.000 0.429 237 I N -0.384 120.230 120.570 0.073 0.000 2.286 237 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 237 I C 2.280 178.495 176.117 0.164 0.000 1.104 237 I CA 0.848 62.222 61.300 0.123 0.000 1.397 237 I CB -0.359 37.697 38.000 0.094 0.000 1.072 237 I HN 0.090 nan 8.210 nan 0.000 0.417 238 Y N 2.243 122.541 120.300 -0.002 0.000 2.053 238 Y HA -0.355 4.193 4.550 -0.003 0.000 0.277 238 Y C 2.539 178.391 175.900 -0.079 0.000 1.159 238 Y CA 1.879 59.961 58.100 -0.030 0.000 1.125 238 Y CB -0.191 38.239 38.460 -0.050 0.000 0.969 238 Y HN -0.038 nan 8.280 nan 0.000 0.492 239 K N -1.238 119.200 120.400 0.064 0.000 2.063 239 K HA -0.268 4.050 4.320 -0.003 0.000 0.208 239 K C 2.023 178.589 176.600 -0.056 0.000 1.048 239 K CA 1.810 57.983 56.287 -0.190 0.000 0.928 239 K CB -0.659 31.603 32.500 -0.397 0.000 0.713 239 K HN 0.442 nan 8.250 nan 0.000 0.442 240 Y N 1.535 121.805 120.300 -0.050 0.000 2.181 240 Y HA -0.232 4.316 4.550 -0.003 0.000 0.288 240 Y C 2.001 177.896 175.900 -0.007 0.000 1.146 240 Y CA 1.033 59.140 58.100 0.012 0.000 1.164 240 Y CB -0.289 38.188 38.460 0.029 0.000 0.982 240 Y HN -0.248 nan 8.280 nan 0.000 0.515 241 V N -1.071 118.846 119.914 0.004 0.000 2.307 241 V HA -0.285 3.833 4.120 -0.003 0.000 0.245 241 V C 2.383 178.337 176.094 -0.233 0.000 1.045 241 V CA 1.665 63.947 62.300 -0.028 0.000 1.024 241 V CB -0.850 30.983 31.823 0.016 0.000 0.651 241 V HN 0.317 nan 8.190 nan 0.000 0.449 242 V N -0.257 119.433 119.914 -0.373 0.000 2.255 242 V HA -0.337 3.781 4.120 -0.003 0.000 0.247 242 V C 2.256 178.117 176.094 -0.388 0.000 1.051 242 V CA 2.514 64.480 62.300 -0.558 0.000 1.018 242 V CB -0.882 30.449 31.823 -0.820 0.000 0.641 242 V HN 0.658 nan 8.190 nan 0.000 0.445 243 H N -0.238 118.695 119.070 -0.228 0.000 2.352 243 H HA -0.166 4.388 4.556 -0.003 0.000 0.299 243 H C 2.269 177.410 175.328 -0.311 0.000 1.097 243 H CA 1.936 57.865 56.048 -0.199 0.000 1.311 243 H CB 0.027 29.731 29.762 -0.096 0.000 1.377 243 H HN 0.452 nan 8.280 nan 0.000 0.504 244 N N -0.547 117.885 118.700 -0.446 0.000 2.333 244 N HA -0.074 4.664 4.740 -0.003 0.000 0.178 244 N C 1.749 176.921 175.510 -0.563 0.000 1.018 244 N CA 0.476 53.074 53.050 -0.753 0.000 0.882 244 N CB 0.250 37.719 38.487 -1.695 0.000 0.984 244 N HN 0.023 nan 8.380 nan 0.000 0.434 245 V N 1.006 120.709 119.914 -0.351 0.000 2.358 245 V HA -0.178 3.941 4.120 -0.003 0.000 0.246 245 V C 2.292 178.424 176.094 0.064 0.000 1.047 245 V CA 1.810 64.099 62.300 -0.018 0.000 1.035 245 V CB -0.928 30.894 31.823 -0.001 0.000 0.658 245 V HN 0.331 nan 8.190 nan 0.000 0.452 246 A N -0.818 121.959 122.820 -0.071 0.000 1.892 246 A HA -0.340 3.979 4.320 -0.003 0.000 0.218 246 A C 2.250 179.886 177.584 0.087 0.000 1.188 246 A CA 2.280 54.307 52.037 -0.018 0.000 0.631 246 A CB -0.997 17.960 19.000 -0.071 0.000 0.822 246 A HN 0.697 nan 8.150 nan 0.000 0.447 247 H N -0.253 118.788 119.070 -0.049 0.000 2.352 247 H HA -0.086 4.468 4.556 -0.003 0.000 0.299 247 H C 2.309 177.633 175.328 -0.007 0.000 1.097 247 H CA 1.909 57.930 56.048 -0.045 0.000 1.311 247 H CB -0.044 29.642 29.762 -0.126 0.000 1.377 247 H HN 0.461 nan 8.280 nan 0.000 0.504 248 R N -0.563 119.997 120.500 0.100 0.000 2.120 248 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 248 R C 1.962 178.222 176.300 -0.068 0.000 1.123 248 R CA 1.142 57.264 56.100 0.038 0.000 0.975 248 R CB -0.276 30.081 30.300 0.094 0.000 0.866 248 R HN 0.243 nan 8.270 nan 0.000 0.446 249 F N -0.143 119.771 119.950 -0.061 0.000 2.811 249 F HA 0.143 4.668 4.527 -0.003 0.000 0.301 249 F C 1.634 177.392 175.800 -0.071 0.000 1.151 249 F CA 0.905 58.872 58.000 -0.054 0.000 1.412 249 F CB 0.263 39.237 39.000 -0.043 0.000 1.113 249 F HN 0.238 nan 8.300 nan 0.000 0.579 250 G N 0.044 108.841 108.800 -0.004 0.000 2.159 250 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.256 250 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.256 250 G C 0.693 175.589 174.900 -0.006 0.000 0.977 250 G CA -0.028 45.038 45.100 -0.057 0.000 0.652 250 G HN 0.232 nan 8.290 nan 0.000 0.531 251 K N -0.401 120.023 120.400 0.040 0.000 2.240 251 K HA 0.729 5.047 4.320 -0.003 0.000 0.237 251 K C -0.299 176.337 176.600 0.059 0.000 1.027 251 K CA -0.044 56.283 56.287 0.066 0.000 0.937 251 K CB 1.456 34.000 32.500 0.074 0.000 1.171 251 K HN 0.182 nan 8.250 nan 0.000 0.479 252 T N -0.361 114.253 114.554 0.100 0.000 2.937 252 T HA 0.571 4.919 4.350 -0.003 0.000 0.297 252 T C -1.417 173.324 174.700 0.069 0.000 0.991 252 T CA -0.577 61.592 62.100 0.116 0.000 0.990 252 T CB 0.934 69.901 68.868 0.165 0.000 0.991 252 T HN 0.568 nan 8.240 nan 0.000 0.440 253 A N 3.356 126.202 122.820 0.044 0.000 2.312 253 A HA 0.826 5.145 4.320 -0.003 0.000 0.328 253 A C 0.182 177.766 177.584 -0.000 0.000 1.158 253 A CA -0.643 51.359 52.037 -0.059 0.000 0.821 253 A CB 1.462 20.337 19.000 -0.208 0.000 1.170 253 A HN 0.834 nan 8.150 nan 0.000 0.490 254 T N 0.488 114.948 114.554 -0.158 0.000 2.952 254 T HA 0.542 4.890 4.350 -0.003 0.000 0.305 254 T C -0.883 173.710 174.700 -0.178 0.000 1.064 254 T CA -0.284 61.798 62.100 -0.029 0.000 1.008 254 T CB 0.310 69.236 68.868 0.097 0.000 1.078 254 T HN 0.358 nan 8.240 nan 0.000 0.459 255 F N 3.785 123.878 119.950 0.237 0.000 2.660 255 F HA 0.352 4.877 4.527 -0.003 0.000 0.302 255 F C 1.245 177.164 175.800 0.198 0.000 1.103 255 F CA -0.606 57.520 58.000 0.209 0.000 1.340 255 F CB -0.030 39.064 39.000 0.157 0.000 1.048 255 F HN 0.510 nan 8.300 nan 0.000 0.551 256 M N -0.130 119.643 119.600 0.289 0.000 2.243 256 M HA 0.296 4.774 4.480 -0.003 0.000 0.341 256 M C -2.015 174.427 176.300 0.236 0.000 1.130 256 M CA -1.443 53.995 55.300 0.229 0.000 1.162 256 M CB 0.688 33.383 32.600 0.158 0.000 1.497 256 M HN -0.237 nan 8.290 nan 0.000 0.456 257 P HA -0.048 nan 4.420 nan 0.000 0.216 257 P C -0.283 177.140 177.300 0.204 0.000 1.153 257 P CA 1.542 64.755 63.100 0.189 0.000 0.848 257 P CB 0.154 31.927 31.700 0.121 0.000 0.787 258 K N -0.798 119.701 120.400 0.165 0.000 2.827 258 K HA 0.223 4.541 4.320 -0.003 0.000 0.186 258 K C -2.185 174.476 176.600 0.102 0.000 1.093 258 K CA -2.069 54.308 56.287 0.150 0.000 0.993 258 K CB 0.388 32.971 32.500 0.139 0.000 1.199 258 K HN -0.090 nan 8.250 nan 0.000 0.598 259 P HA -0.018 nan 4.420 nan 0.000 0.221 259 P C -0.177 177.107 177.300 -0.028 0.000 1.155 259 P CA 0.617 63.718 63.100 0.002 0.000 0.812 259 P CB 0.477 32.184 31.700 0.011 0.000 0.801 260 M N -0.564 119.020 119.600 -0.026 0.000 2.321 260 M HA 0.345 4.823 4.480 -0.003 0.000 0.315 260 M C -0.522 175.849 176.300 0.119 0.000 1.052 260 M CA -1.157 54.157 55.300 0.024 0.000 0.936 260 M CB 2.383 34.994 32.600 0.018 0.000 1.639 260 M HN -0.251 nan 8.290 nan 0.000 0.433 261 F N 2.196 122.155 119.950 0.014 0.000 2.443 261 F HA 0.546 5.071 4.527 -0.003 0.000 0.353 261 F C 1.055 176.886 175.800 0.052 0.000 1.101 261 F CA 1.237 59.260 58.000 0.039 0.000 1.226 261 F CB 0.845 39.863 39.000 0.029 0.000 1.140 261 F HN 0.818 nan 8.300 nan 0.000 0.557 262 G N 2.949 111.260 108.800 -0.814 0.000 2.159 262 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.227 262 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.227 262 G C -0.623 174.177 174.900 -0.167 0.000 0.986 262 G CA 0.117 44.889 45.100 -0.546 0.000 0.651 262 G HN 0.866 nan 8.290 nan 0.000 0.523 263 D N -0.724 119.630 120.400 -0.077 0.000 2.643 263 D HA 0.296 4.934 4.640 -0.003 0.000 0.283 263 D C -0.167 176.197 176.300 0.108 0.000 1.242 263 D CA -0.618 53.415 54.000 0.055 0.000 0.863 263 D CB 0.518 41.415 40.800 0.162 0.000 1.382 263 D HN 0.044 nan 8.370 nan 0.000 0.444 264 N N -0.444 118.354 118.700 0.163 0.000 2.294 264 N HA 0.175 4.914 4.740 -0.003 0.000 0.248 264 N C -0.075 175.616 175.510 0.300 0.000 1.242 264 N CA 0.714 53.877 53.050 0.189 0.000 0.848 264 N CB 0.409 38.994 38.487 0.164 0.000 1.084 264 N HN 0.361 nan 8.380 nan 0.000 0.457 265 G N 0.612 109.548 108.800 0.228 0.000 2.434 265 G HA2 0.280 4.238 3.960 -0.003 0.000 0.330 265 G HA3 0.280 4.238 3.960 -0.003 0.000 0.330 265 G C -0.862 174.185 174.900 0.246 0.000 1.155 265 G CA -0.457 44.806 45.100 0.273 0.000 0.917 265 G HN 0.467 nan 8.290 nan 0.000 0.493 266 S N -0.159 115.714 115.700 0.289 0.000 2.411 266 S HA 0.561 5.029 4.470 -0.003 0.000 0.294 266 S C 0.662 175.387 174.600 0.208 0.000 1.115 266 S CA -0.353 57.971 58.200 0.206 0.000 1.071 266 S CB 0.933 64.282 63.200 0.249 0.000 0.967 266 S HN 0.900 nan 8.310 nan 0.000 0.488 267 G N 2.036 110.957 108.800 0.202 0.000 2.471 267 G HA2 0.618 4.576 3.960 -0.003 0.000 0.332 267 G HA3 0.618 4.576 3.960 -0.003 0.000 0.332 267 G C -0.762 174.298 174.900 0.266 0.000 1.176 267 G CA -0.706 44.533 45.100 0.232 0.000 0.949 267 G HN 0.620 nan 8.290 nan 0.000 0.488 268 M N 2.326 122.078 119.600 0.253 0.000 2.065 268 M HA 0.276 4.755 4.480 -0.003 0.000 0.308 268 M C -0.781 175.680 176.300 0.268 0.000 0.939 268 M CA -0.481 54.958 55.300 0.233 0.000 0.890 268 M CB 0.068 32.765 32.600 0.161 0.000 1.383 268 M HN 0.654 nan 8.290 nan 0.000 0.381 269 H N 2.302 121.406 119.070 0.057 0.000 2.722 269 H HA 0.164 4.718 4.556 -0.003 0.000 0.328 269 H C -0.407 174.932 175.328 0.018 0.000 1.067 269 H CA -0.566 55.480 56.048 -0.004 0.000 1.447 269 H CB 0.847 30.575 29.762 -0.056 0.000 1.469 269 H HN 0.622 nan 8.280 nan 0.000 0.544 270 C N 5.254 124.608 119.300 0.090 0.000 2.246 270 C HA 0.116 4.574 4.460 -0.003 0.000 0.329 270 C C 0.709 175.679 174.990 -0.033 0.000 1.221 270 C CA -0.714 58.362 59.018 0.096 0.000 1.697 270 C CB -1.042 26.805 27.740 0.179 0.000 2.312 270 C HN 0.765 nan 8.230 nan 0.000 0.509 271 H N 3.514 122.564 119.070 -0.034 0.000 2.646 271 H HA 0.368 4.922 4.556 -0.003 0.000 0.325 271 H C -0.153 174.999 175.328 -0.294 0.000 1.075 271 H CA 0.542 56.524 56.048 -0.110 0.000 1.421 271 H CB 0.863 30.576 29.762 -0.083 0.000 1.461 271 H HN 0.573 nan 8.280 nan 0.000 0.525 272 M N 1.484 120.951 119.600 -0.221 0.000 2.530 272 M HA 0.303 4.781 4.480 -0.003 0.000 0.307 272 M C -0.298 175.697 176.300 -0.508 0.000 1.161 272 M CA -0.514 54.470 55.300 -0.526 0.000 0.903 272 M CB 2.539 34.779 32.600 -0.600 0.000 1.711 272 M HN 0.384 nan 8.290 nan 0.000 0.451 273 S N 1.721 116.945 115.700 -0.794 0.000 2.537 273 S HA 0.745 5.213 4.470 -0.003 0.000 0.270 273 S C -1.787 172.114 174.600 -1.165 0.000 1.142 273 S CA -0.710 56.802 58.200 -1.147 0.000 0.870 273 S CB 1.283 64.043 63.200 -0.734 0.000 1.112 273 S HN 0.668 nan 8.310 nan 0.000 0.466 274 L N 2.758 123.056 121.223 -1.542 0.000 2.334 274 L HA 0.915 5.253 4.340 -0.003 0.000 0.276 274 L C -0.176 176.433 176.870 -0.435 0.000 1.014 274 L CA -0.645 53.736 54.840 -0.766 0.000 0.815 274 L CB 1.824 43.560 42.059 -0.538 0.000 1.268 274 L HN 0.800 nan 8.230 nan 0.000 0.428 275 A N 2.958 125.634 122.820 -0.240 0.000 2.427 275 A HA 0.675 4.993 4.320 -0.003 0.000 0.298 275 A C -1.238 176.304 177.584 -0.070 0.000 1.036 275 A CA -0.632 51.318 52.037 -0.145 0.000 0.701 275 A CB 1.784 20.699 19.000 -0.141 0.000 1.250 275 A HN 0.582 nan 8.150 nan 0.000 0.412 276 K N 1.828 122.202 120.400 -0.044 0.000 2.207 276 K HA 0.436 4.754 4.320 -0.003 0.000 0.255 276 K C -0.054 176.536 176.600 -0.018 0.000 0.941 276 K CA -0.456 55.819 56.287 -0.019 0.000 0.825 276 K CB 0.606 33.104 32.500 -0.003 0.000 1.119 276 K HN 0.608 nan 8.250 nan 0.000 0.430 277 N N 3.007 121.700 118.700 -0.011 0.000 2.745 277 N HA -0.245 4.493 4.740 -0.003 0.000 0.271 277 N C 0.378 175.880 175.510 -0.013 0.000 0.960 277 N CA 1.606 54.650 53.050 -0.009 0.000 0.833 277 N CB -1.203 37.281 38.487 -0.005 0.000 0.919 277 N HN 1.013 nan 8.380 nan 0.000 0.566 278 G N -1.422 107.368 108.800 -0.017 0.000 2.168 278 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.263 278 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.263 278 G C 0.218 175.100 174.900 -0.029 0.000 0.977 278 G CA 0.997 46.085 45.100 -0.019 0.000 0.659 278 G HN 1.006 nan 8.290 nan 0.000 0.533 279 T N -2.258 112.275 114.554 -0.035 0.000 2.841 279 T HA 0.578 4.926 4.350 -0.003 0.000 0.283 279 T C -0.397 174.267 174.700 -0.060 0.000 1.000 279 T CA -0.547 61.529 62.100 -0.040 0.000 0.977 279 T CB 2.075 70.929 68.868 -0.024 0.000 0.979 279 T HN 0.265 nan 8.240 nan 0.000 0.446 280 N N 2.477 121.135 118.700 -0.070 0.000 2.448 280 N HA 0.105 4.843 4.740 -0.003 0.000 0.250 280 N C 0.826 176.316 175.510 -0.034 0.000 1.136 280 N CA -0.899 52.093 53.050 -0.098 0.000 0.953 280 N CB -0.139 38.279 38.487 -0.114 0.000 1.251 280 N HN 0.551 nan 8.380 nan 0.000 0.502 281 L N 3.053 124.264 121.223 -0.020 0.000 2.263 281 L HA -0.127 4.212 4.340 -0.003 0.000 0.216 281 L C 1.412 178.428 176.870 0.243 0.000 1.111 281 L CA 1.216 56.110 54.840 0.090 0.000 0.773 281 L CB -0.647 41.486 42.059 0.124 0.000 0.906 281 L HN 0.516 nan 8.230 nan 0.000 0.439 282 F N -1.458 118.410 119.950 -0.137 0.000 2.558 282 F HA 0.112 4.637 4.527 -0.003 0.000 0.298 282 F C 1.795 177.523 175.800 -0.120 0.000 1.119 282 F CA -0.317 57.593 58.000 -0.150 0.000 1.451 282 F CB -0.833 38.045 39.000 -0.203 0.000 1.091 282 F HN -0.098 nan 8.300 nan 0.000 0.563 283 S N -0.606 115.141 115.700 0.079 0.000 2.592 283 S HA 0.583 5.051 4.470 -0.003 0.000 0.271 283 S C 0.382 174.979 174.600 -0.006 0.000 1.326 283 S CA 0.357 58.563 58.200 0.010 0.000 1.024 283 S CB 0.676 63.870 63.200 -0.010 0.000 0.921 283 S HN 0.501 nan 8.310 nan 0.000 0.527 284 G N 2.965 111.752 108.800 -0.022 0.000 2.356 284 G HA2 0.226 4.184 3.960 -0.003 0.000 0.281 284 G HA3 0.226 4.184 3.960 -0.003 0.000 0.281 284 G C -0.758 174.128 174.900 -0.025 0.000 1.246 284 G CA 0.143 45.229 45.100 -0.023 0.000 0.889 284 G HN 0.623 nan 8.290 nan 0.000 0.486 285 D N 0.219 120.607 120.400 -0.020 0.000 2.306 285 D HA 0.207 4.845 4.640 -0.003 0.000 0.282 285 D C 0.602 176.898 176.300 -0.006 0.000 1.195 285 D CA 0.352 54.345 54.000 -0.011 0.000 0.955 285 D CB -0.574 40.224 40.800 -0.003 0.000 0.921 285 D HN 0.567 nan 8.370 nan 0.000 0.269 286 K N -1.104 119.303 120.400 0.013 0.000 2.402 286 K HA -0.308 4.010 4.320 -0.003 0.000 0.294 286 K C 0.124 176.786 176.600 0.103 0.000 1.526 286 K CA 0.630 56.945 56.287 0.048 0.000 0.866 286 K CB -1.811 30.694 32.500 0.008 0.000 0.934 286 K HN 0.589 nan 8.250 nan 0.000 0.920 287 Y N 1.207 121.516 120.300 0.016 0.000 2.721 287 Y HA 0.151 4.699 4.550 -0.003 0.000 0.329 287 Y C 1.061 176.975 175.900 0.023 0.000 1.211 287 Y CA 1.000 59.127 58.100 0.046 0.000 1.512 287 Y CB -0.307 38.233 38.460 0.135 0.000 1.249 287 Y HN 0.680 nan 8.280 nan 0.000 0.549 288 A N 4.327 126.871 122.820 -0.459 0.000 2.748 288 A HA -0.089 4.229 4.320 -0.003 0.000 0.297 288 A C 1.645 179.097 177.584 -0.220 0.000 1.508 288 A CA 1.574 53.327 52.037 -0.473 0.000 0.799 288 A CB -2.143 16.352 19.000 -0.842 0.000 1.011 288 A HN 2.500 nan 8.150 nan 0.000 0.500 289 G N -3.070 105.655 108.800 -0.124 0.000 2.176 289 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.253 289 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.253 289 G C 0.145 175.006 174.900 -0.064 0.000 0.979 289 G CA 0.414 45.468 45.100 -0.078 0.000 0.641 289 G HN 1.382 nan 8.290 nan 0.000 0.530 290 L N 1.601 122.781 121.223 -0.072 0.000 2.418 290 L HA 0.571 4.909 4.340 -0.003 0.000 0.265 290 L C 1.473 178.286 176.870 -0.094 0.000 1.143 290 L CA -0.076 54.711 54.840 -0.089 0.000 0.809 290 L CB 1.303 43.291 42.059 -0.118 0.000 1.124 290 L HN 0.424 nan 8.230 nan 0.000 0.456 291 S N -0.055 115.570 115.700 -0.125 0.000 2.645 291 S HA 0.104 4.572 4.470 -0.003 0.000 0.266 291 S C 0.717 175.186 174.600 -0.218 0.000 1.258 291 S CA -0.558 57.568 58.200 -0.124 0.000 0.990 291 S CB 1.552 64.705 63.200 -0.079 0.000 0.967 291 S HN 0.648 nan 8.310 nan 0.000 0.556 292 E N 0.373 120.447 120.200 -0.211 0.000 2.153 292 E HA -0.153 4.195 4.350 -0.003 0.000 0.194 292 E C 2.038 178.274 176.600 -0.608 0.000 0.988 292 E CA 1.461 57.624 56.400 -0.396 0.000 0.811 292 E CB -0.376 29.187 29.700 -0.229 0.000 0.746 292 E HN 0.771 nan 8.360 nan 0.000 0.466 293 Q N -0.224 119.412 119.800 -0.273 0.000 2.061 293 Q HA -0.127 4.211 4.340 -0.003 0.000 0.204 293 Q C 1.989 177.848 176.000 -0.235 0.000 0.984 293 Q CA 2.198 57.936 55.803 -0.110 0.000 0.846 293 Q CB -0.517 28.232 28.738 0.019 0.000 0.902 293 Q HN 0.337 nan 8.270 nan 0.000 0.421 294 A N -0.285 122.253 122.820 -0.469 0.000 1.877 294 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 294 A C 1.951 179.170 177.584 -0.608 0.000 1.186 294 A CA 1.387 52.880 52.037 -0.907 0.000 0.620 294 A CB -0.777 17.681 19.000 -0.902 0.000 0.822 294 A HN 0.420 nan 8.150 nan 0.000 0.443 295 L N -1.292 119.593 121.223 -0.564 0.000 2.042 295 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 295 L C 2.420 179.022 176.870 -0.447 0.000 1.076 295 L CA 1.681 56.155 54.840 -0.610 0.000 0.749 295 L CB -1.067 40.584 42.059 -0.679 0.000 0.893 295 L HN 0.516 nan 8.230 nan 0.000 0.432 296 Y N -2.620 117.553 120.300 -0.211 0.000 2.293 296 Y HA -0.243 4.305 4.550 -0.003 0.000 0.291 296 Y C 2.476 178.325 175.900 -0.084 0.000 1.137 296 Y CA 0.474 58.499 58.100 -0.125 0.000 1.202 296 Y CB -1.257 37.178 38.460 -0.041 0.000 0.990 296 Y HN 0.166 nan 8.280 nan 0.000 0.537 297 Y N 0.291 120.545 120.300 -0.078 0.000 2.097 297 Y HA -0.271 4.277 4.550 -0.003 0.000 0.282 297 Y C 2.347 178.192 175.900 -0.092 0.000 1.152 297 Y CA 1.712 59.772 58.100 -0.066 0.000 1.136 297 Y CB -0.594 37.763 38.460 -0.171 0.000 0.975 297 Y HN 0.002 nan 8.280 nan 0.000 0.498 298 I N -0.400 120.157 120.570 -0.022 0.000 2.151 298 I HA -0.366 3.802 4.170 -0.003 0.000 0.243 298 I C 2.656 178.717 176.117 -0.093 0.000 1.080 298 I CA 1.603 62.845 61.300 -0.098 0.000 1.339 298 I CB -1.133 36.669 38.000 -0.330 0.000 1.039 298 I HN 0.402 nan 8.210 nan 0.000 0.409 299 G N 0.410 109.144 108.800 -0.110 0.000 2.442 299 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.219 299 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.219 299 G C 1.684 176.545 174.900 -0.066 0.000 1.141 299 G CA 0.944 46.009 45.100 -0.059 0.000 0.763 299 G HN 0.524 nan 8.290 nan 0.000 0.554 300 G N 0.242 109.002 108.800 -0.067 0.000 2.402 300 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.216 300 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.216 300 G C 1.784 176.655 174.900 -0.048 0.000 1.162 300 G CA 1.119 46.185 45.100 -0.058 0.000 0.777 300 G HN 0.314 nan 8.290 nan 0.000 0.539 301 V N 1.332 121.197 119.914 -0.082 0.000 2.233 301 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 301 V C 2.818 178.935 176.094 0.039 0.000 1.050 301 V CA 1.796 64.102 62.300 0.010 0.000 1.010 301 V CB -0.454 31.407 31.823 0.063 0.000 0.637 301 V HN 0.394 nan 8.190 nan 0.000 0.444 302 I N -0.062 120.519 120.570 0.018 0.000 2.208 302 I HA -0.299 3.869 4.170 -0.003 0.000 0.245 302 I C 2.574 178.633 176.117 -0.096 0.000 1.097 302 I CA 1.975 63.276 61.300 0.002 0.000 1.363 302 I CB -0.452 37.559 38.000 0.019 0.000 1.051 302 I HN 0.292 nan 8.210 nan 0.000 0.413 303 K N 0.543 120.827 120.400 -0.193 0.000 2.103 303 K HA -0.201 4.117 4.320 -0.003 0.000 0.207 303 K C 1.789 178.049 176.600 -0.567 0.000 1.048 303 K CA 1.699 57.748 56.287 -0.397 0.000 0.930 303 K CB -0.128 32.049 32.500 -0.538 0.000 0.716 303 K HN 0.438 nan 8.250 nan 0.000 0.444 304 H N -1.167 117.746 119.070 -0.261 0.000 2.594 304 H HA 0.336 4.890 4.556 -0.003 0.000 0.279 304 H C 1.452 176.693 175.328 -0.144 0.000 1.042 304 H CA 0.448 56.288 56.048 -0.346 0.000 1.177 304 H CB 0.527 29.728 29.762 -0.935 0.000 1.524 304 H HN 0.300 nan 8.280 nan 0.000 0.537 305 A N 2.036 124.850 122.820 -0.010 0.000 1.896 305 A HA -0.281 4.037 4.320 -0.003 0.000 0.220 305 A C 2.288 179.839 177.584 -0.055 0.000 1.206 305 A CA 1.945 53.974 52.037 -0.013 0.000 0.647 305 A CB -0.338 18.594 19.000 -0.113 0.000 0.828 305 A HN 0.306 nan 8.150 nan 0.000 0.455 306 K N -0.680 119.692 120.400 -0.047 0.000 2.147 306 K HA -0.055 4.263 4.320 -0.003 0.000 0.205 306 K C 2.223 178.865 176.600 0.070 0.000 1.049 306 K CA 1.076 57.359 56.287 -0.008 0.000 0.936 306 K CB -0.301 32.193 32.500 -0.011 0.000 0.722 306 K HN 0.504 nan 8.250 nan 0.000 0.446 307 A N 1.259 124.152 122.820 0.122 0.000 1.929 307 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 307 A C 2.060 179.766 177.584 0.204 0.000 1.176 307 A CA 0.881 53.028 52.037 0.184 0.000 0.628 307 A CB -0.402 18.793 19.000 0.324 0.000 0.816 307 A HN 0.139 nan 8.150 nan 0.000 0.444 308 I N 0.245 120.964 120.570 0.249 0.000 2.208 308 I HA -0.316 3.852 4.170 -0.003 0.000 0.245 308 I C 2.138 178.414 176.117 0.264 0.000 1.097 308 I CA 1.633 63.104 61.300 0.286 0.000 1.363 308 I CB -0.598 37.626 38.000 0.375 0.000 1.051 308 I HN 0.424 nan 8.210 nan 0.000 0.413 309 N N 0.833 119.649 118.700 0.193 0.000 2.137 309 N HA -0.200 4.538 4.740 -0.003 0.000 0.190 309 N C 1.899 177.572 175.510 0.272 0.000 1.017 309 N CA 1.192 54.366 53.050 0.206 0.000 0.859 309 N CB -0.217 38.365 38.487 0.159 0.000 1.002 309 N HN 0.370 nan 8.380 nan 0.000 0.428 310 A N 0.265 123.229 122.820 0.240 0.000 2.076 310 A HA -0.079 4.239 4.320 -0.003 0.000 0.220 310 A C 1.903 179.684 177.584 0.328 0.000 1.160 310 A CA 1.154 53.362 52.037 0.285 0.000 0.653 310 A CB -0.276 18.869 19.000 0.241 0.000 0.801 310 A HN 0.227 nan 8.150 nan 0.000 0.455 311 L N -2.557 118.785 121.223 0.198 0.000 2.467 311 L HA 0.223 4.561 4.340 -0.003 0.000 0.213 311 L C 2.617 179.594 176.870 0.179 0.000 1.053 311 L CA 0.730 55.650 54.840 0.132 0.000 0.847 311 L CB -0.119 41.929 42.059 -0.018 0.000 1.075 311 L HN 0.250 nan 8.230 nan 0.000 0.479 312 A N -0.061 122.891 122.820 0.219 0.000 2.123 312 A HA 0.064 4.382 4.320 -0.003 0.000 0.214 312 A C 0.406 178.111 177.584 0.201 0.000 1.152 312 A CA 0.700 52.874 52.037 0.228 0.000 0.728 312 A CB -0.334 18.877 19.000 0.350 0.000 0.814 312 A HN 0.479 nan 8.150 nan 0.000 0.464 313 N N -0.468 118.342 118.700 0.184 0.000 2.703 313 N HA 0.199 4.937 4.740 -0.003 0.000 0.283 313 N C -2.582 173.012 175.510 0.140 0.000 1.851 313 N CA -0.758 52.328 53.050 0.059 0.000 0.826 313 N CB 1.562 39.959 38.487 -0.150 0.000 1.239 313 N HN 0.164 nan 8.380 nan 0.000 0.495 314 P HA 0.005 nan 4.420 nan 0.000 0.257 314 P C -0.353 177.065 177.300 0.198 0.000 1.281 314 P CA 0.483 63.733 63.100 0.249 0.000 0.826 314 P CB 0.142 32.011 31.700 0.283 0.000 1.237 315 T N -3.918 110.747 114.554 0.185 0.000 2.885 315 T HA 0.320 4.668 4.350 -0.003 0.000 0.285 315 T C 1.408 176.247 174.700 0.232 0.000 1.019 315 T CA -0.091 62.103 62.100 0.158 0.000 1.010 315 T CB 1.293 70.228 68.868 0.112 0.000 1.022 315 T HN -0.070 nan 8.240 nan 0.000 0.466 316 T N -0.061 114.607 114.554 0.190 0.000 2.737 316 T HA -0.232 4.116 4.350 -0.003 0.000 0.269 316 T C 1.697 176.545 174.700 0.247 0.000 1.040 316 T CA 1.628 63.865 62.100 0.228 0.000 1.142 316 T CB -0.805 68.139 68.868 0.126 0.000 0.861 316 T HN 0.756 nan 8.240 nan 0.000 0.456 317 N N 0.804 119.597 118.700 0.155 0.000 2.272 317 N HA -0.127 4.611 4.740 -0.003 0.000 0.185 317 N C 1.865 177.437 175.510 0.104 0.000 1.014 317 N CA 1.235 54.361 53.050 0.126 0.000 0.870 317 N CB -0.266 38.274 38.487 0.088 0.000 0.975 317 N HN 0.449 nan 8.380 nan 0.000 0.433 318 S N -0.094 115.635 115.700 0.048 0.000 2.387 318 S HA -0.149 4.319 4.470 -0.003 0.000 0.230 318 S C 1.284 175.707 174.600 -0.296 0.000 1.035 318 S CA 1.148 59.255 58.200 -0.155 0.000 1.014 318 S CB -0.364 62.626 63.200 -0.351 0.000 0.836 318 S HN 0.489 nan 8.310 nan 0.000 0.466 319 Y N 1.015 121.371 120.300 0.092 0.000 2.561 319 Y HA 0.130 4.678 4.550 -0.003 0.000 0.291 319 Y C 2.053 178.006 175.900 0.089 0.000 1.141 319 Y CA 0.385 58.533 58.100 0.079 0.000 1.303 319 Y CB -0.105 38.392 38.460 0.062 0.000 1.015 319 Y HN 0.021 nan 8.280 nan 0.000 0.547 320 K N 0.268 120.778 120.400 0.184 0.000 2.283 320 K HA -0.104 4.214 4.320 -0.003 0.000 0.202 320 K C 2.097 178.782 176.600 0.140 0.000 1.048 320 K CA 0.790 57.180 56.287 0.171 0.000 0.948 320 K CB -0.058 32.547 32.500 0.176 0.000 0.742 320 K HN 0.230 nan 8.250 nan 0.000 0.458 321 R N 0.180 120.738 120.500 0.098 0.000 2.066 321 R HA 0.095 4.433 4.340 -0.003 0.000 0.224 321 R C 0.323 176.664 176.300 0.068 0.000 1.122 321 R CA 0.625 56.775 56.100 0.083 0.000 0.974 321 R CB 0.021 30.366 30.300 0.074 0.000 0.871 321 R HN 0.058 nan 8.270 nan 0.000 0.435 322 L N 3.673 124.921 121.223 0.042 0.000 2.533 322 L HA 0.181 4.519 4.340 -0.003 0.000 0.239 322 L C -0.627 176.303 176.870 0.100 0.000 1.376 322 L CA -0.635 54.239 54.840 0.056 0.000 1.240 322 L CB 0.441 42.506 42.059 0.010 0.000 1.487 322 L HN 0.089 nan 8.230 nan 0.000 0.419 323 V N -1.793 118.175 119.914 0.091 0.000 2.715 323 V HA 0.654 4.772 4.120 -0.003 0.000 0.310 323 V C -1.780 174.354 176.094 0.067 0.000 1.054 323 V CA -2.298 60.057 62.300 0.092 0.000 0.928 323 V CB 0.790 32.678 31.823 0.108 0.000 1.007 323 V HN 0.211 nan 8.190 nan 0.000 0.437 330 V N -3.419 116.524 119.914 0.048 0.000 2.878 330 V HA 0.220 4.338 4.120 -0.003 0.000 0.250 330 V C 1.033 177.137 176.094 0.016 0.000 1.075 330 V CA 0.520 62.837 62.300 0.028 0.000 1.096 330 V CB -0.407 31.433 31.823 0.028 0.000 0.724 330 V HN 0.217 nan 8.190 nan 0.000 0.467 331 M N 2.355 121.971 119.600 0.028 0.000 2.364 331 M HA 0.304 4.782 4.480 -0.003 0.000 0.342 331 M C -0.458 175.867 176.300 0.042 0.000 1.601 331 M CA -0.296 55.018 55.300 0.023 0.000 1.156 331 M CB 0.265 32.875 32.600 0.017 0.000 1.912 331 M HN 0.122 nan 8.290 nan 0.000 0.460 332 L N 4.651 125.892 121.223 0.029 0.000 2.505 332 L HA 0.412 4.750 4.340 -0.003 0.000 0.279 332 L C 0.142 177.052 176.870 0.066 0.000 1.211 332 L CA -0.036 54.838 54.840 0.058 0.000 1.059 332 L CB -1.824 40.248 42.059 0.022 0.000 1.340 332 L HN 0.773 nan 8.230 nan 0.000 0.447 333 A N 3.489 126.362 122.820 0.089 0.000 2.547 333 A HA 0.660 4.978 4.320 -0.003 0.000 0.297 333 A C -1.284 176.379 177.584 0.132 0.000 1.056 333 A CA -0.702 51.377 52.037 0.070 0.000 0.688 333 A CB 1.052 20.041 19.000 -0.018 0.000 1.282 333 A HN 0.390 nan 8.150 nan 0.000 0.400 334 Y N 0.143 120.437 120.300 -0.011 0.000 2.352 334 Y HA 0.875 5.423 4.550 -0.003 0.000 0.326 334 Y C 0.204 176.112 175.900 0.014 0.000 1.166 334 Y CA -1.087 57.019 58.100 0.010 0.000 1.182 334 Y CB 1.496 39.961 38.460 0.007 0.000 1.216 334 Y HN 0.998 nan 8.280 nan 0.000 0.474 335 S N 0.747 116.564 115.700 0.194 0.000 2.558 335 S HA 0.616 5.084 4.470 -0.003 0.000 0.277 335 S C -0.175 174.594 174.600 0.281 0.000 1.143 335 S CA -0.171 58.146 58.200 0.195 0.000 0.865 335 S CB 0.938 64.166 63.200 0.046 0.000 1.102 335 S HN 1.308 nan 8.310 nan 0.000 0.454 336 A N 2.941 125.962 122.820 0.336 0.000 2.030 336 A HA 0.275 4.593 4.320 -0.003 0.000 0.215 336 A C 1.829 179.466 177.584 0.089 0.000 1.164 336 A CA 0.644 52.753 52.037 0.120 0.000 0.697 336 A CB -0.250 18.719 19.000 -0.051 0.000 0.827 336 A HN 0.671 nan 8.150 nan 0.000 0.457 337 R N 0.213 120.781 120.500 0.115 0.000 2.041 337 R HA 0.085 4.423 4.340 -0.003 0.000 0.221 337 R C 0.671 176.997 176.300 0.043 0.000 1.196 337 R CA 0.781 56.919 56.100 0.064 0.000 0.969 337 R CB -0.890 29.446 30.300 0.060 0.000 0.858 337 R HN 0.426 nan 8.270 nan 0.000 0.444 338 N N 2.556 121.276 118.700 0.033 0.000 2.416 338 N HA -0.079 4.659 4.740 -0.003 0.000 0.291 338 N C -0.788 174.737 175.510 0.025 0.000 1.257 338 N CA 0.251 53.311 53.050 0.017 0.000 1.043 338 N CB 0.168 38.652 38.487 -0.004 0.000 1.441 338 N HN 0.040 nan 8.380 nan 0.000 0.490 339 R N 2.093 122.607 120.500 0.023 0.000 2.878 339 R HA 0.049 4.387 4.340 -0.003 0.000 0.239 339 R C 0.455 176.768 176.300 0.021 0.000 1.515 339 R CA 0.018 56.134 56.100 0.027 0.000 1.210 339 R CB -0.284 30.029 30.300 0.021 0.000 1.209 339 R HN 0.622 nan 8.270 nan 0.000 0.610 340 S N -0.371 115.344 115.700 0.025 0.000 1.946 340 S HA 0.021 4.489 4.470 -0.003 0.000 0.223 340 S C 0.110 174.727 174.600 0.029 0.000 0.832 340 S CA 0.224 58.437 58.200 0.022 0.000 1.453 340 S CB -0.041 63.165 63.200 0.011 0.000 0.947 340 S HN 0.441 nan 8.310 nan 0.000 0.408 341 A N 2.456 125.294 122.820 0.031 0.000 2.454 341 A HA 0.584 4.902 4.320 -0.003 0.000 0.260 341 A C 1.316 178.941 177.584 0.069 0.000 1.106 341 A CA 0.421 52.485 52.037 0.046 0.000 0.780 341 A CB 0.247 19.270 19.000 0.040 0.000 1.044 341 A HN 1.182 nan 8.150 nan 0.000 0.498 342 S N 2.358 118.120 115.700 0.103 0.000 2.515 342 S HA 0.040 4.508 4.470 -0.003 0.000 0.231 342 S C 0.526 175.194 174.600 0.113 0.000 0.987 342 S CA 0.493 58.781 58.200 0.147 0.000 0.936 342 S CB -0.237 63.157 63.200 0.322 0.000 0.766 342 S HN 0.524 nan 8.310 nan 0.000 0.528 343 I N 2.884 123.526 120.570 0.119 0.000 2.371 343 I HA 0.398 4.566 4.170 -0.003 0.000 0.282 343 I C 0.155 176.339 176.117 0.111 0.000 1.031 343 I CA -0.368 60.994 61.300 0.103 0.000 1.180 343 I CB 0.893 38.986 38.000 0.156 0.000 1.336 343 I HN 0.283 nan 8.210 nan 0.000 0.467 344 R N 6.917 127.453 120.500 0.060 0.000 2.312 344 R HA 0.484 4.822 4.340 -0.003 0.000 0.311 344 R C -0.980 175.367 176.300 0.079 0.000 1.004 344 R CA -0.598 55.547 56.100 0.076 0.000 0.902 344 R CB 1.308 31.638 30.300 0.049 0.000 1.073 344 R HN 0.370 nan 8.270 nan 0.000 0.457 345 I N 6.810 127.451 120.570 0.118 0.000 2.287 345 I HA 0.279 4.447 4.170 -0.003 0.000 0.290 345 I C -2.113 174.033 176.117 0.047 0.000 1.069 345 I CA -3.040 58.310 61.300 0.083 0.000 1.237 345 I CB 0.742 38.806 38.000 0.106 0.000 1.418 345 I HN 0.491 nan 8.210 nan 0.000 0.481 346 P HA 0.039 nan 4.420 nan 0.000 0.267 346 P C -0.003 177.307 177.300 0.016 0.000 1.205 346 P CA -0.173 62.968 63.100 0.068 0.000 0.765 346 P CB 0.587 32.373 31.700 0.143 0.000 0.828 347 V N 5.267 125.184 119.914 0.004 0.000 2.302 347 V HA -0.040 4.078 4.120 -0.003 0.000 0.244 347 V C 1.739 177.825 176.094 -0.014 0.000 1.160 347 V CA 0.445 62.731 62.300 -0.023 0.000 1.127 347 V CB 0.247 32.057 31.823 -0.023 0.000 1.253 347 V HN 0.476 nan 8.190 nan 0.000 0.496 348 V N 5.079 124.980 119.914 -0.023 0.000 2.427 348 V HA -0.125 3.993 4.120 -0.003 0.000 0.248 348 V C 2.153 178.232 176.094 -0.025 0.000 1.051 348 V CA 2.466 64.751 62.300 -0.024 0.000 1.048 348 V CB 0.074 31.876 31.823 -0.034 0.000 0.666 348 V HN 1.175 nan 8.190 nan 0.000 0.456 349 A N -1.071 121.731 122.820 -0.031 0.000 2.066 349 A HA -0.343 3.975 4.320 -0.003 0.000 0.231 349 A C 1.524 179.093 177.584 -0.026 0.000 0.465 349 A CA 1.813 53.833 52.037 -0.029 0.000 1.110 349 A CB -2.185 16.802 19.000 -0.021 0.000 1.434 349 A HN 0.886 nan 8.150 nan 0.000 0.706 350 S N 0.229 115.915 115.700 -0.024 0.000 2.658 350 S HA 0.345 4.813 4.470 -0.003 0.000 0.249 350 S C -0.188 174.394 174.600 -0.029 0.000 1.363 350 S CA 0.004 58.190 58.200 -0.023 0.000 0.964 350 S CB 0.282 63.470 63.200 -0.021 0.000 0.973 350 S HN 0.592 nan 8.310 nan 0.000 0.588 351 P HA 0.170 nan 4.420 nan 0.000 0.214 351 P C -0.312 176.967 177.300 -0.035 0.000 1.152 351 P CA 1.174 64.256 63.100 -0.029 0.000 0.874 351 P CB 0.065 31.750 31.700 -0.025 0.000 0.782 352 K N -2.183 118.190 120.400 -0.044 0.000 2.652 352 K HA 0.426 4.744 4.320 -0.003 0.000 0.169 352 K C 0.743 177.292 176.600 -0.085 0.000 1.238 352 K CA 0.260 56.514 56.287 -0.054 0.000 1.147 352 K CB -0.872 31.600 32.500 -0.047 0.000 0.985 352 K HN -0.013 nan 8.250 nan 0.000 0.508 353 A N 1.099 123.867 122.820 -0.086 0.000 2.281 353 A HA 0.177 4.495 4.320 -0.003 0.000 0.231 353 A C 0.439 177.958 177.584 -0.107 0.000 1.317 353 A CA -0.120 51.843 52.037 -0.124 0.000 0.959 353 A CB -0.488 18.455 19.000 -0.096 0.000 0.900 353 A HN 0.230 nan 8.150 nan 0.000 0.497 354 R N 1.681 122.135 120.500 -0.075 0.000 2.522 354 R HA 0.282 4.620 4.340 -0.003 0.000 0.284 354 R C 0.481 176.773 176.300 -0.013 0.000 1.032 354 R CA 0.738 56.817 56.100 -0.035 0.000 1.049 354 R CB 0.082 30.374 30.300 -0.013 0.000 0.956 354 R HN 0.723 nan 8.270 nan 0.000 0.422 355 R N 3.790 124.309 120.500 0.033 0.000 2.716 355 R HA 0.403 4.741 4.340 -0.003 0.000 0.271 355 R C -0.949 175.424 176.300 0.122 0.000 1.028 355 R CA -1.012 55.141 56.100 0.088 0.000 0.883 355 R CB 0.605 30.889 30.300 -0.027 0.000 1.250 355 R HN 0.549 nan 8.270 nan 0.000 0.465 356 I N -1.948 118.710 120.570 0.146 0.000 2.577 356 I HA 0.550 4.718 4.170 -0.003 0.000 0.305 356 I C -0.578 175.546 176.117 0.012 0.000 0.986 356 I CA -0.688 60.647 61.300 0.059 0.000 1.189 356 I CB 1.970 39.986 38.000 0.026 0.000 1.355 356 I HN 0.703 nan 8.210 nan 0.000 0.476 357 E N 4.304 124.469 120.200 -0.058 0.000 2.182 357 E HA 0.405 4.753 4.350 -0.003 0.000 0.258 357 E C -1.622 174.880 176.600 -0.164 0.000 0.879 357 E CA -0.751 55.505 56.400 -0.240 0.000 0.754 357 E CB 2.117 31.560 29.700 -0.430 0.000 1.162 357 E HN 0.619 nan 8.360 nan 0.000 0.419 358 V N 6.348 126.150 119.914 -0.187 0.000 2.368 358 V HA 0.186 4.304 4.120 -0.003 0.000 0.266 358 V C 1.300 177.174 176.094 -0.367 0.000 1.045 358 V CA -0.100 62.038 62.300 -0.269 0.000 0.899 358 V CB 0.908 32.504 31.823 -0.378 0.000 1.006 358 V HN 0.723 nan 8.190 nan 0.000 0.470 359 R N 3.502 123.794 120.500 -0.346 0.000 2.236 359 R HA -0.029 4.309 4.340 -0.003 0.000 0.208 359 R C 1.733 177.752 176.300 -0.469 0.000 1.036 359 R CA 0.899 56.634 56.100 -0.609 0.000 1.001 359 R CB -0.079 29.968 30.300 -0.422 0.000 0.896 359 R HN 0.863 nan 8.270 nan 0.000 0.464 360 F N 0.664 120.512 119.950 -0.170 0.000 2.456 360 F HA 0.302 4.827 4.527 -0.003 0.000 0.298 360 F C -1.719 174.058 175.800 -0.038 0.000 1.104 360 F CA -1.591 56.354 58.000 -0.091 0.000 1.435 360 F CB -1.669 37.314 39.000 -0.028 0.000 1.078 360 F HN -0.214 nan 8.300 nan 0.000 0.546 361 P HA 0.209 nan 4.420 nan 0.000 0.273 361 P C -1.143 176.234 177.300 0.128 0.000 1.250 361 P CA -0.068 63.120 63.100 0.146 0.000 0.793 361 P CB 0.698 32.448 31.700 0.083 0.000 1.011 362 D N -2.119 118.359 120.400 0.130 0.000 2.581 362 D HA 0.329 4.967 4.640 -0.003 0.000 0.232 362 D C -2.518 173.863 176.300 0.135 0.000 1.143 362 D CA -2.092 51.992 54.000 0.138 0.000 0.881 362 D CB -0.016 40.858 40.800 0.123 0.000 1.500 362 D HN -0.023 nan 8.370 nan 0.000 0.458 363 P HA -0.115 nan 4.420 nan 0.000 0.222 363 P C 0.987 178.354 177.300 0.113 0.000 1.142 363 P CA 1.660 64.852 63.100 0.153 0.000 0.788 363 P CB 0.047 31.973 31.700 0.377 0.000 0.767 364 A N -0.699 122.207 122.820 0.143 0.000 2.119 364 A HA 0.232 4.550 4.320 -0.003 0.000 0.217 364 A C 1.304 178.939 177.584 0.086 0.000 1.153 364 A CA 0.558 52.671 52.037 0.125 0.000 0.692 364 A CB -1.049 18.031 19.000 0.133 0.000 0.799 364 A HN 0.249 nan 8.150 nan 0.000 0.458 365 A N 0.729 123.586 122.820 0.061 0.000 2.462 365 A HA 0.328 4.646 4.320 -0.003 0.000 0.243 365 A C 0.429 177.995 177.584 -0.031 0.000 1.076 365 A CA -0.403 51.659 52.037 0.042 0.000 0.773 365 A CB -0.099 18.918 19.000 0.029 0.000 1.010 365 A HN 0.367 nan 8.150 nan 0.000 0.493 366 N N 3.397 122.106 118.700 0.015 0.000 2.416 366 N HA 0.071 4.809 4.740 -0.003 0.000 0.265 366 N C -1.429 173.952 175.510 -0.214 0.000 1.195 366 N CA -1.758 51.287 53.050 -0.009 0.000 0.943 366 N CB 1.000 39.563 38.487 0.127 0.000 1.115 366 N HN 0.343 nan 8.380 nan 0.000 0.481 367 P HA -0.145 nan 4.420 nan 0.000 0.218 367 P C 0.704 177.354 177.300 -1.083 0.000 1.149 367 P CA 1.318 63.793 63.100 -1.040 0.000 0.817 367 P CB 0.116 31.254 31.700 -0.937 0.000 0.785 368 Y N 0.535 120.614 120.300 -0.368 0.000 2.070 368 Y HA -0.122 4.426 4.550 -0.003 0.000 0.279 368 Y C 2.826 178.637 175.900 -0.149 0.000 1.134 368 Y CA 1.173 59.151 58.100 -0.204 0.000 1.113 368 Y CB -1.708 36.697 38.460 -0.092 0.000 0.981 368 Y HN -0.252 nan 8.280 nan 0.000 0.487 369 L N -1.178 120.104 121.223 0.097 0.000 2.079 369 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 369 L C 2.685 179.625 176.870 0.117 0.000 1.081 369 L CA 1.250 56.172 54.840 0.137 0.000 0.752 369 L CB -0.878 41.259 42.059 0.129 0.000 0.896 369 L HN 0.468 nan 8.230 nan 0.000 0.433 370 C N 0.157 119.440 119.300 -0.028 0.000 2.432 370 C HA -0.185 4.273 4.460 -0.003 0.000 0.277 370 C C 2.824 177.928 174.990 0.190 0.000 1.249 370 C CA 0.449 59.484 59.018 0.028 0.000 1.725 370 C CB -0.780 26.898 27.740 -0.105 0.000 2.028 370 C HN 0.453 nan 8.230 nan 0.000 0.477 371 F N 2.021 121.924 119.950 -0.079 0.000 2.146 371 F HA 0.088 4.613 4.527 -0.003 0.000 0.298 371 F C 2.683 178.486 175.800 0.005 0.000 1.096 371 F CA 0.985 58.815 58.000 -0.284 0.000 1.275 371 F CB -1.769 36.658 39.000 -0.955 0.000 1.008 371 F HN 0.316 nan 8.300 nan 0.000 0.480 372 A N 0.458 123.415 122.820 0.228 0.000 1.873 372 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 372 A C 2.526 180.317 177.584 0.344 0.000 1.193 372 A CA 2.516 54.708 52.037 0.257 0.000 0.629 372 A CB -1.376 17.727 19.000 0.173 0.000 0.826 372 A HN 0.304 nan 8.150 nan 0.000 0.447 373 A N -0.819 122.209 122.820 0.346 0.000 1.908 373 A HA -0.043 4.275 4.320 -0.003 0.000 0.218 373 A C 2.040 179.840 177.584 0.361 0.000 1.181 373 A CA 1.717 53.925 52.037 0.286 0.000 0.627 373 A CB -0.532 18.580 19.000 0.187 0.000 0.818 373 A HN 0.400 nan 8.150 nan 0.000 0.445 374 L N -0.415 121.044 121.223 0.393 0.000 2.042 374 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 374 L C 2.512 179.588 176.870 0.344 0.000 1.076 374 L CA 1.517 56.589 54.840 0.386 0.000 0.749 374 L CB -1.368 40.995 42.059 0.507 0.000 0.893 374 L HN 0.468 nan 8.230 nan 0.000 0.432 375 L N -1.065 120.444 121.223 0.477 0.000 1.961 375 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 375 L C 2.612 179.641 176.870 0.265 0.000 1.072 375 L CA 1.535 56.639 54.840 0.439 0.000 0.749 375 L CB -0.195 42.153 42.059 0.481 0.000 0.889 375 L HN 0.235 nan 8.230 nan 0.000 0.432 376 M N -0.149 119.609 119.600 0.264 0.000 2.143 376 M HA -0.221 4.257 4.480 -0.003 0.000 0.258 376 M C 2.432 178.882 176.300 0.250 0.000 1.071 376 M CA 1.978 57.410 55.300 0.221 0.000 1.088 376 M CB -1.799 30.888 32.600 0.145 0.000 1.360 376 M HN 0.402 nan 8.290 nan 0.000 0.404 377 A N 0.243 123.199 122.820 0.227 0.000 1.877 377 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 377 A C 2.506 179.975 177.584 -0.191 0.000 1.186 377 A CA 1.980 53.942 52.037 -0.125 0.000 0.620 377 A CB -1.453 17.460 19.000 -0.144 0.000 0.822 377 A HN 0.512 nan 8.150 nan 0.000 0.443 378 G N -0.193 108.347 108.800 -0.434 0.000 2.418 378 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.217 378 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.217 378 G C 1.562 176.230 174.900 -0.386 0.000 1.158 378 G CA 1.050 45.485 45.100 -1.108 0.000 0.771 378 G HN 0.423 nan 8.290 nan 0.000 0.545 379 L N 0.233 121.435 121.223 -0.034 0.000 2.005 379 L HA -0.068 4.270 4.340 -0.003 0.000 0.207 379 L C 2.546 179.492 176.870 0.127 0.000 1.072 379 L CA 1.648 56.588 54.840 0.167 0.000 0.744 379 L CB -0.621 41.607 42.059 0.281 0.000 0.895 379 L HN 0.216 nan 8.230 nan 0.000 0.433 380 D N -0.044 120.418 120.400 0.103 0.000 2.239 380 D HA -0.181 4.457 4.640 -0.003 0.000 0.202 380 D C 2.031 178.373 176.300 0.069 0.000 0.993 380 D CA 1.354 55.414 54.000 0.099 0.000 0.874 380 D CB 0.018 40.870 40.800 0.087 0.000 0.922 380 D HN 0.308 nan 8.370 nan 0.000 0.464 381 G N 0.255 109.075 108.800 0.033 0.000 2.453 381 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.215 381 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.215 381 G C 1.712 176.644 174.900 0.053 0.000 1.201 381 G CA 0.713 45.830 45.100 0.027 0.000 0.784 381 G HN 0.337 nan 8.290 nan 0.000 0.545 382 I N 0.434 121.089 120.570 0.141 0.000 2.091 382 I HA -0.238 3.930 4.170 -0.003 0.000 0.239 382 I C 2.847 179.004 176.117 0.067 0.000 1.061 382 I CA 1.572 62.988 61.300 0.193 0.000 1.317 382 I CB -0.209 37.937 38.000 0.243 0.000 1.031 382 I HN 0.110 nan 8.210 nan 0.000 0.401 383 K N 0.397 120.844 120.400 0.078 0.000 2.228 383 K HA -0.178 4.140 4.320 -0.003 0.000 0.205 383 K C 0.637 177.237 176.600 0.001 0.000 1.045 383 K CA 1.225 57.545 56.287 0.055 0.000 0.931 383 K CB -0.133 32.426 32.500 0.099 0.000 0.727 383 K HN 0.449 nan 8.250 nan 0.000 0.458 384 N N 0.272 118.946 118.700 -0.043 0.000 2.351 384 N HA -0.023 4.715 4.740 -0.003 0.000 0.254 384 N C -0.494 174.886 175.510 -0.216 0.000 1.241 384 N CA -0.032 52.966 53.050 -0.086 0.000 0.883 384 N CB 1.094 39.557 38.487 -0.039 0.000 1.202 384 N HN 0.029 nan 8.380 nan 0.000 0.512 385 K N 1.300 121.441 120.400 -0.431 0.000 2.975 385 K HA -0.179 4.139 4.320 -0.003 0.000 0.257 385 K C -0.440 175.724 176.600 -0.727 0.000 1.005 385 K CA 0.308 55.984 56.287 -1.019 0.000 0.738 385 K CB -1.510 30.618 32.500 -0.619 0.000 1.236 385 K HN 0.415 nan 8.250 nan 0.000 0.483 386 I N 2.999 123.374 120.570 -0.325 0.000 2.755 386 I HA -0.080 4.088 4.170 -0.003 0.000 0.303 386 I C 1.161 177.343 176.117 0.109 0.000 1.168 386 I CA 0.168 61.424 61.300 -0.074 0.000 1.588 386 I CB -0.389 37.581 38.000 -0.050 0.000 1.509 386 I HN 0.145 nan 8.210 nan 0.000 0.734 387 H N 8.931 128.069 119.070 0.113 0.000 2.975 387 H HA 0.083 4.637 4.556 -0.003 0.000 0.303 387 H C -1.354 174.056 175.328 0.137 0.000 1.023 387 H CA -1.388 54.831 56.048 0.285 0.000 1.473 387 H CB 1.351 31.271 29.762 0.265 0.000 1.498 387 H HN 0.409 nan 8.280 nan 0.000 0.549 388 P HA -0.068 nan 4.420 nan 0.000 0.213 388 P C 0.742 178.146 177.300 0.174 0.000 1.170 388 P CA 2.002 65.047 63.100 -0.092 0.000 0.898 388 P CB 0.793 32.275 31.700 -0.362 0.000 0.787 389 G N -1.117 107.859 108.800 0.293 0.000 2.152 389 G HA2 0.010 3.968 3.960 -0.003 0.000 0.058 389 G HA3 0.010 3.968 3.960 -0.003 0.000 0.058 389 G C -1.457 173.602 174.900 0.265 0.000 0.966 389 G CA -0.414 44.882 45.100 0.327 0.000 1.149 389 G HN 0.250 nan 8.290 nan 0.000 0.402 390 E N 1.037 121.238 120.200 0.002 0.000 2.314 390 E HA 0.560 4.908 4.350 -0.003 0.000 0.272 390 E C -2.799 173.443 176.600 -0.597 0.000 0.884 390 E CA -1.535 54.732 56.400 -0.221 0.000 0.753 390 E CB 2.299 31.917 29.700 -0.136 0.000 1.213 390 E HN 0.200 nan 8.360 nan 0.000 0.432 391 P HA 0.165 nan 4.420 nan 0.000 0.271 391 P C -0.306 176.724 177.300 -0.450 0.000 1.233 391 P CA -0.200 62.349 63.100 -0.917 0.000 0.764 391 P CB 0.316 31.334 31.700 -1.137 0.000 0.825 392 M N 3.457 122.858 119.600 -0.332 0.000 2.268 392 M HA 0.135 4.614 4.480 -0.003 0.000 0.349 392 M C 0.348 176.573 176.300 -0.124 0.000 1.485 392 M CA 0.927 56.123 55.300 -0.174 0.000 1.094 392 M CB -0.422 32.109 32.600 -0.114 0.000 1.843 392 M HN 0.364 nan 8.290 nan 0.000 0.460 408 P HA 0.333 nan 4.420 nan 0.000 0.274 408 P C -1.451 175.837 177.300 -0.020 0.000 1.231 408 P CA -0.088 63.001 63.100 -0.018 0.000 0.790 408 P CB 1.213 32.899 31.700 -0.023 0.000 0.951 409 Q N -0.047 119.737 119.800 -0.028 0.000 2.416 409 Q HA 0.453 4.791 4.340 -0.003 0.000 0.279 409 Q C -0.193 175.766 176.000 -0.068 0.000 1.101 409 Q CA -1.374 54.408 55.803 -0.035 0.000 0.830 409 Q CB 2.167 30.895 28.738 -0.016 0.000 1.402 409 Q HN 0.408 nan 8.270 nan 0.000 0.445 410 V N -0.741 119.109 119.914 -0.107 0.000 3.178 410 V HA 0.292 4.410 4.120 -0.003 0.000 0.306 410 V C 0.368 176.432 176.094 -0.051 0.000 1.107 410 V CA -0.567 61.630 62.300 -0.172 0.000 1.195 410 V CB -0.271 31.389 31.823 -0.271 0.000 0.993 410 V HN 0.855 nan 8.190 nan 0.000 0.493 411 A N 2.739 125.551 122.820 -0.014 0.000 2.567 411 A HA 0.421 4.739 4.320 -0.003 0.000 0.240 411 A C 1.494 179.123 177.584 0.075 0.000 1.053 411 A CA 0.370 52.420 52.037 0.023 0.000 0.755 411 A CB -0.304 18.715 19.000 0.032 0.000 0.978 411 A HN 1.816 nan 8.150 nan 0.000 0.507 412 G N 1.061 109.851 108.800 -0.018 0.000 2.920 412 G HA2 0.357 4.315 3.960 -0.003 0.000 0.208 412 G HA3 0.357 4.315 3.960 -0.003 0.000 0.208 412 G C 0.487 175.301 174.900 -0.144 0.000 1.159 412 G CA 0.939 46.043 45.100 0.007 0.000 0.784 412 G HN 1.712 nan 8.290 nan 0.000 0.535 413 S N -1.963 113.411 115.700 -0.542 0.000 2.595 413 S HA 0.304 4.772 4.470 -0.003 0.000 0.270 413 S C 0.258 174.123 174.600 -1.225 0.000 1.145 413 S CA -0.606 57.059 58.200 -0.892 0.000 0.825 413 S CB 1.027 64.020 63.200 -0.345 0.000 1.107 413 S HN 0.052 nan 8.310 nan 0.000 0.461 414 L N 1.549 122.185 121.223 -0.979 0.000 2.083 414 L HA 0.081 4.419 4.340 -0.003 0.000 0.209 414 L C 2.499 179.255 176.870 -0.190 0.000 1.083 414 L CA 2.482 57.098 54.840 -0.373 0.000 0.752 414 L CB -0.848 41.203 42.059 -0.014 0.000 0.899 414 L HN 1.009 nan 8.230 nan 0.000 0.433 415 E N -0.672 119.428 120.200 -0.168 0.000 2.085 415 E HA -0.305 4.043 4.350 -0.003 0.000 0.194 415 E C 2.083 178.632 176.600 -0.085 0.000 0.994 415 E CA 1.517 57.862 56.400 -0.091 0.000 0.801 415 E CB -0.105 29.549 29.700 -0.076 0.000 0.743 415 E HN 0.683 nan 8.360 nan 0.000 0.453 416 E N -0.065 120.055 120.200 -0.134 0.000 2.023 416 E HA -0.233 4.115 4.350 -0.003 0.000 0.196 416 E C 2.004 178.567 176.600 -0.061 0.000 1.003 416 E CA 1.181 57.522 56.400 -0.099 0.000 0.809 416 E CB -0.211 29.412 29.700 -0.129 0.000 0.755 416 E HN 0.320 nan 8.360 nan 0.000 0.449 417 A N 1.132 123.904 122.820 -0.081 0.000 1.892 417 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 417 A C 2.255 179.877 177.584 0.062 0.000 1.188 417 A CA 1.648 53.701 52.037 0.027 0.000 0.631 417 A CB -0.872 18.197 19.000 0.114 0.000 0.822 417 A HN 0.337 nan 8.150 nan 0.000 0.447 418 L N -0.484 120.769 121.223 0.051 0.000 2.017 418 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 418 L C 2.419 179.318 176.870 0.049 0.000 1.073 418 L CA 1.385 56.269 54.840 0.073 0.000 0.745 418 L CB -0.816 41.273 42.059 0.050 0.000 0.894 418 L HN 0.385 nan 8.230 nan 0.000 0.432 419 N N 0.514 119.226 118.700 0.021 0.000 2.069 419 N HA -0.195 4.543 4.740 -0.003 0.000 0.191 419 N C 1.885 177.411 175.510 0.028 0.000 1.031 419 N CA 1.716 54.777 53.050 0.017 0.000 0.852 419 N CB -0.406 38.081 38.487 0.001 0.000 1.018 419 N HN 0.345 nan 8.380 nan 0.000 0.423 420 A N 1.200 124.038 122.820 0.030 0.000 1.883 420 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 420 A C 2.305 179.933 177.584 0.073 0.000 1.186 420 A CA 1.192 53.256 52.037 0.046 0.000 0.624 420 A CB -0.849 18.176 19.000 0.042 0.000 0.822 420 A HN 0.260 nan 8.150 nan 0.000 0.444 421 L N 0.422 121.690 121.223 0.075 0.000 2.012 421 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 421 L C 2.031 178.917 176.870 0.026 0.000 1.073 421 L CA 2.906 57.779 54.840 0.056 0.000 0.748 421 L CB -0.688 41.396 42.059 0.042 0.000 0.891 421 L HN 0.536 nan 8.230 nan 0.000 0.431 422 D N -1.013 119.408 120.400 0.035 0.000 2.158 422 D HA -0.238 4.400 4.640 -0.003 0.000 0.197 422 D C 2.022 178.336 176.300 0.023 0.000 0.995 422 D CA 1.869 55.883 54.000 0.024 0.000 0.846 422 D CB -0.095 40.723 40.800 0.030 0.000 0.941 422 D HN 0.473 nan 8.370 nan 0.000 0.456 423 L N -0.740 120.504 121.223 0.036 0.000 2.249 423 L HA 0.080 4.418 4.340 -0.003 0.000 0.207 423 L C 1.292 178.202 176.870 0.066 0.000 1.090 423 L CA 0.588 55.453 54.840 0.040 0.000 0.802 423 L CB -0.052 42.028 42.059 0.035 0.000 0.947 423 L HN -0.013 nan 8.230 nan 0.000 0.453 424 D N 0.169 120.633 120.400 0.106 0.000 2.538 424 D HA -0.023 4.615 4.640 -0.003 0.000 0.234 424 D C 1.802 178.236 176.300 0.223 0.000 1.191 424 D CA 0.005 54.129 54.000 0.206 0.000 0.828 424 D CB 0.127 41.086 40.800 0.266 0.000 0.981 424 D HN -0.021 nan 8.370 nan 0.000 0.490 425 R N 0.066 120.597 120.500 0.052 0.000 2.159 425 R HA -0.178 4.160 4.340 -0.003 0.000 0.237 425 R C 1.392 177.606 176.300 -0.144 0.000 1.131 425 R CA 1.117 57.162 56.100 -0.092 0.000 0.982 425 R CB 0.248 30.513 30.300 -0.059 0.000 0.868 425 R HN 0.029 nan 8.270 nan 0.000 0.453 426 E N 0.226 120.423 120.200 -0.004 0.000 2.038 426 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 426 E C 1.615 178.188 176.600 -0.045 0.000 1.000 426 E CA 1.842 58.241 56.400 -0.001 0.000 0.803 426 E CB -0.472 29.275 29.700 0.077 0.000 0.750 426 E HN 0.523 nan 8.360 nan 0.000 0.448 427 F N -0.630 119.234 119.950 -0.142 0.000 2.269 427 F HA -0.082 4.443 4.527 -0.003 0.000 0.301 427 F C 1.539 177.208 175.800 -0.218 0.000 1.082 427 F CA 0.611 58.478 58.000 -0.221 0.000 1.360 427 F CB -0.472 38.233 39.000 -0.493 0.000 1.041 427 F HN -0.022 nan 8.300 nan 0.000 0.512 428 L N 1.146 121.673 121.223 -1.160 0.000 2.109 428 L HA -0.044 4.294 4.340 -0.003 0.000 0.207 428 L C 2.207 178.896 176.870 -0.301 0.000 1.086 428 L CA 1.439 55.768 54.840 -0.852 0.000 0.760 428 L CB -1.468 39.868 42.059 -1.204 0.000 0.910 428 L HN 0.253 nan 8.230 nan 0.000 0.437 429 K N 0.090 120.344 120.400 -0.244 0.000 2.439 429 K HA 0.087 4.405 4.320 -0.003 0.000 0.197 429 K C 0.962 177.490 176.600 -0.119 0.000 1.041 429 K CA 0.296 56.516 56.287 -0.113 0.000 0.970 429 K CB -0.162 32.287 32.500 -0.085 0.000 0.773 429 K HN 0.223 nan 8.250 nan 0.000 0.479 430 A N 1.440 124.151 122.820 -0.183 0.000 2.573 430 A HA 0.254 4.572 4.320 -0.003 0.000 0.250 430 A C 1.277 178.627 177.584 -0.391 0.000 1.049 430 A CA 0.791 52.687 52.037 -0.234 0.000 0.767 430 A CB -0.812 17.994 19.000 -0.324 0.000 0.965 430 A HN 0.550 nan 8.150 nan 0.000 0.514 431 G N 1.565 110.341 108.800 -0.040 0.000 2.203 431 G HA2 0.110 4.068 3.960 -0.003 0.000 0.263 431 G HA3 0.110 4.068 3.960 -0.003 0.000 0.263 431 G C 1.671 176.590 174.900 0.032 0.000 1.012 431 G CA 1.132 46.319 45.100 0.145 0.000 0.749 431 G HN 2.855 nan 8.290 nan 0.000 0.512 432 G N -2.808 105.974 108.800 -0.030 0.000 2.179 432 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.260 432 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.260 432 G C 0.609 175.466 174.900 -0.072 0.000 0.977 432 G CA 0.512 45.592 45.100 -0.034 0.000 0.641 432 G HN 1.714 nan 8.290 nan 0.000 0.533 433 V N 1.620 121.471 119.914 -0.105 0.000 2.458 433 V HA 0.426 4.544 4.120 -0.003 0.000 0.287 433 V C 0.889 176.930 176.094 -0.088 0.000 1.009 433 V CA 0.982 63.189 62.300 -0.155 0.000 1.091 433 V CB -1.158 30.577 31.823 -0.147 0.000 0.960 433 V HN 0.819 nan 8.190 nan 0.000 0.476 434 F N 2.952 122.813 119.950 -0.148 0.000 2.130 434 F HA -0.159 4.367 4.527 -0.003 0.000 0.464 434 F C 0.761 176.473 175.800 -0.147 0.000 1.225 434 F CA 0.757 58.660 58.000 -0.161 0.000 1.505 434 F CB -1.392 37.484 39.000 -0.207 0.000 2.379 434 F HN 0.765 nan 8.300 nan 0.000 0.732 435 T N -1.284 113.294 114.554 0.040 0.000 2.847 435 T HA 0.306 4.654 4.350 -0.003 0.000 0.279 435 T C 1.112 175.821 174.700 0.015 0.000 0.984 435 T CA -0.312 61.789 62.100 0.001 0.000 0.988 435 T CB 1.560 70.401 68.868 -0.045 0.000 1.040 435 T HN 0.470 nan 8.240 nan 0.000 0.528 436 D N 0.823 121.220 120.400 -0.005 0.000 2.123 436 D HA -0.113 4.525 4.640 -0.003 0.000 0.196 436 D C 1.903 178.208 176.300 0.009 0.000 0.992 436 D CA 1.550 55.548 54.000 -0.003 0.000 0.833 436 D CB -0.039 40.758 40.800 -0.005 0.000 0.954 436 D HN 0.725 nan 8.370 nan 0.000 0.455 437 E N 1.204 121.403 120.200 -0.001 0.000 2.085 437 E HA -0.128 4.221 4.350 -0.003 0.000 0.194 437 E C 2.080 178.692 176.600 0.021 0.000 0.994 437 E CA 1.159 57.561 56.400 0.003 0.000 0.801 437 E CB -0.356 29.330 29.700 -0.023 0.000 0.743 437 E HN 0.241 nan 8.360 nan 0.000 0.453 438 A N 0.977 123.800 122.820 0.005 0.000 1.865 438 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 438 A C 2.318 179.984 177.584 0.137 0.000 1.191 438 A CA 1.596 53.662 52.037 0.049 0.000 0.623 438 A CB -0.823 18.201 19.000 0.040 0.000 0.826 438 A HN 0.202 nan 8.150 nan 0.000 0.444 439 I N -0.182 120.452 120.570 0.106 0.000 2.179 439 I HA -0.250 3.918 4.170 -0.003 0.000 0.242 439 I C 1.958 178.148 176.117 0.121 0.000 1.088 439 I CA 1.630 62.974 61.300 0.073 0.000 1.357 439 I CB -0.620 37.356 38.000 -0.040 0.000 1.051 439 I HN 0.302 nan 8.210 nan 0.000 0.409 440 D N 1.171 121.620 120.400 0.082 0.000 2.123 440 D HA -0.172 4.466 4.640 -0.003 0.000 0.196 440 D C 2.218 178.580 176.300 0.103 0.000 0.992 440 D CA 1.670 55.718 54.000 0.080 0.000 0.833 440 D CB -0.159 40.672 40.800 0.051 0.000 0.954 440 D HN 0.373 nan 8.370 nan 0.000 0.455 441 A N 0.054 122.947 122.820 0.122 0.000 1.930 441 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 441 A C 2.156 179.833 177.584 0.156 0.000 1.175 441 A CA 1.056 53.173 52.037 0.132 0.000 0.627 441 A CB -0.917 18.175 19.000 0.153 0.000 0.815 441 A HN 0.292 nan 8.150 nan 0.000 0.443 442 Y N 0.654 121.007 120.300 0.089 0.000 2.070 442 Y HA -0.240 4.308 4.550 -0.003 0.000 0.280 442 Y C 2.075 178.017 175.900 0.070 0.000 1.148 442 Y CA 2.045 60.201 58.100 0.094 0.000 1.125 442 Y CB -0.360 38.160 38.460 0.100 0.000 0.975 442 Y HN 0.260 nan 8.280 nan 0.000 0.492 443 I N 0.154 120.836 120.570 0.187 0.000 2.194 443 I HA -0.403 3.765 4.170 -0.003 0.000 0.246 443 I C 2.677 178.783 176.117 -0.018 0.000 1.093 443 I CA 1.281 62.622 61.300 0.068 0.000 1.355 443 I CB -0.888 37.179 38.000 0.112 0.000 1.046 443 I HN 0.400 nan 8.210 nan 0.000 0.413 444 A N 1.139 123.964 122.820 0.010 0.000 1.892 444 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 444 A C 2.310 179.873 177.584 -0.035 0.000 1.188 444 A CA 1.659 53.695 52.037 -0.000 0.000 0.631 444 A CB -0.922 18.095 19.000 0.027 0.000 0.822 444 A HN 0.383 nan 8.150 nan 0.000 0.447 445 L N -1.738 119.444 121.223 -0.069 0.000 1.970 445 L HA -0.204 4.134 4.340 -0.003 0.000 0.212 445 L C 2.814 179.602 176.870 -0.138 0.000 1.071 445 L CA 1.765 56.546 54.840 -0.099 0.000 0.751 445 L CB -0.517 41.463 42.059 -0.133 0.000 0.889 445 L HN 0.228 nan 8.230 nan 0.000 0.432 446 R N -0.176 120.174 120.500 -0.251 0.000 2.170 446 R HA -0.151 4.187 4.340 -0.003 0.000 0.242 446 R C 2.280 178.533 176.300 -0.078 0.000 1.145 446 R CA 1.202 57.190 56.100 -0.187 0.000 0.984 446 R CB -0.458 29.682 30.300 -0.267 0.000 0.869 446 R HN 0.229 nan 8.270 nan 0.000 0.455 447 R N -0.311 120.153 120.500 -0.059 0.000 2.073 447 R HA -0.074 4.264 4.340 -0.003 0.000 0.229 447 R C 2.026 178.315 176.300 -0.018 0.000 1.120 447 R CA 1.480 57.564 56.100 -0.027 0.000 0.967 447 R CB -0.131 30.159 30.300 -0.015 0.000 0.862 447 R HN 0.278 nan 8.270 nan 0.000 0.436 448 E N 0.475 120.663 120.200 -0.020 0.000 2.097 448 E HA -0.251 4.097 4.350 -0.003 0.000 0.196 448 E C 1.537 178.132 176.600 -0.008 0.000 1.000 448 E CA 1.628 58.021 56.400 -0.011 0.000 0.804 448 E CB 0.162 29.855 29.700 -0.012 0.000 0.740 448 E HN 0.387 nan 8.360 nan 0.000 0.454 449 E N 0.106 120.297 120.200 -0.015 0.000 2.028 449 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 449 E C 1.923 178.525 176.600 0.004 0.000 0.988 449 E CA 1.303 57.699 56.400 -0.006 0.000 0.799 449 E CB -0.150 29.544 29.700 -0.010 0.000 0.755 449 E HN 0.269 nan 8.360 nan 0.000 0.447 450 D N 0.836 121.238 120.400 0.003 0.000 2.123 450 D HA -0.194 4.444 4.640 -0.003 0.000 0.196 450 D C 1.523 177.828 176.300 0.008 0.000 0.992 450 D CA 1.460 55.465 54.000 0.009 0.000 0.833 450 D CB 0.014 40.813 40.800 -0.002 0.000 0.954 450 D HN 0.003 nan 8.370 nan 0.000 0.455 451 D N -0.466 119.937 120.400 0.004 0.000 2.104 451 D HA -0.176 4.462 4.640 -0.003 0.000 0.194 451 D C 2.060 178.367 176.300 0.012 0.000 0.994 451 D CA 0.815 54.819 54.000 0.007 0.000 0.830 451 D CB -0.333 40.470 40.800 0.005 0.000 0.959 451 D HN 0.223 nan 8.370 nan 0.000 0.452 452 R N 0.525 121.032 120.500 0.011 0.000 2.091 452 R HA -0.119 4.219 4.340 -0.003 0.000 0.238 452 R C 2.108 178.419 176.300 0.018 0.000 1.136 452 R CA 1.142 57.251 56.100 0.014 0.000 0.959 452 R CB -0.283 30.022 30.300 0.010 0.000 0.856 452 R HN 0.030 nan 8.270 nan 0.000 0.437 453 V N 0.626 120.552 119.914 0.019 0.000 2.427 453 V HA -0.184 3.934 4.120 -0.003 0.000 0.248 453 V C 2.489 178.608 176.094 0.041 0.000 1.051 453 V CA 2.048 64.365 62.300 0.028 0.000 1.048 453 V CB -0.605 31.238 31.823 0.035 0.000 0.666 453 V HN 0.376 nan 8.190 nan 0.000 0.456 454 R N -0.402 120.118 120.500 0.032 0.000 2.090 454 R HA -0.021 4.317 4.340 -0.003 0.000 0.228 454 R C 2.143 178.463 176.300 0.034 0.000 1.110 454 R CA 1.377 57.496 56.100 0.031 0.000 0.973 454 R CB -0.096 30.214 30.300 0.017 0.000 0.869 454 R HN 0.440 nan 8.270 nan 0.000 0.440 455 M N -0.614 119.004 119.600 0.030 0.000 2.509 455 M HA 0.070 4.548 4.480 -0.003 0.000 0.250 455 M C 0.077 176.404 176.300 0.044 0.000 1.132 455 M CA 0.461 55.779 55.300 0.031 0.000 1.080 455 M CB 0.744 33.358 32.600 0.024 0.000 1.408 455 M HN -0.137 nan 8.290 nan 0.000 0.484 456 T N 4.109 118.693 114.554 0.050 0.000 2.729 456 T HA 0.265 4.613 4.350 -0.003 0.000 0.296 456 T C -2.159 172.598 174.700 0.095 0.000 0.928 456 T CA -1.074 61.063 62.100 0.063 0.000 1.045 456 T CB 0.602 69.495 68.868 0.043 0.000 0.902 456 T HN 0.129 nan 8.240 nan 0.000 0.500 457 P HA 0.021 nan 4.420 nan 0.000 0.264 457 P C -0.506 176.940 177.300 0.243 0.000 1.193 457 P CA -0.075 63.142 63.100 0.196 0.000 0.763 457 P CB 0.363 32.210 31.700 0.246 0.000 0.810 458 H N 4.983 124.147 119.070 0.156 0.000 2.548 458 H HA 0.142 4.696 4.556 -0.003 0.000 0.331 458 H C -1.102 174.356 175.328 0.218 0.000 1.093 458 H CA -1.579 54.549 56.048 0.134 0.000 1.367 458 H CB 1.025 30.831 29.762 0.074 0.000 1.455 458 H HN 0.248 nan 8.280 nan 0.000 0.519 459 P HA -0.264 nan 4.420 nan 0.000 0.215 459 P C 1.573 179.098 177.300 0.374 0.000 1.163 459 P CA 2.045 65.334 63.100 0.314 0.000 0.894 459 P CB -0.198 31.559 31.700 0.094 0.000 0.791 460 V N -1.668 118.463 119.914 0.361 0.000 3.026 460 V HA -0.188 3.930 4.120 -0.003 0.000 0.265 460 V C 1.996 178.068 176.094 -0.036 0.000 1.121 460 V CA 1.603 63.925 62.300 0.037 0.000 1.142 460 V CB -1.550 30.165 31.823 -0.181 0.000 0.730 460 V HN 0.083 nan 8.190 nan 0.000 0.503 461 E N 0.091 120.325 120.200 0.057 0.000 2.106 461 E HA -0.116 4.232 4.350 -0.003 0.000 0.192 461 E C 1.902 178.458 176.600 -0.073 0.000 0.984 461 E CA 1.603 57.994 56.400 -0.015 0.000 0.806 461 E CB -0.289 29.469 29.700 0.097 0.000 0.750 461 E HN 0.715 nan 8.360 nan 0.000 0.458 462 F N 1.430 121.428 119.950 0.080 0.000 2.186 462 F HA -0.130 4.395 4.527 -0.003 0.000 0.299 462 F C 2.398 178.221 175.800 0.038 0.000 1.090 462 F CA 1.116 59.176 58.000 0.100 0.000 1.307 462 F CB -0.123 38.902 39.000 0.041 0.000 1.019 462 F HN 0.010 nan 8.300 nan 0.000 0.489 463 E N 0.029 120.305 120.200 0.126 0.000 2.077 463 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 463 E C 2.060 178.605 176.600 -0.090 0.000 0.989 463 E CA 1.006 57.412 56.400 0.010 0.000 0.800 463 E CB -0.062 29.619 29.700 -0.031 0.000 0.746 463 E HN 0.200 nan 8.360 nan 0.000 0.452 464 L N -0.612 120.451 121.223 -0.267 0.000 2.095 464 L HA -0.089 4.249 4.340 -0.003 0.000 0.204 464 L C 1.249 177.819 176.870 -0.500 0.000 1.080 464 L CA 1.560 56.062 54.840 -0.563 0.000 0.759 464 L CB -0.231 41.161 42.059 -1.112 0.000 0.914 464 L HN 0.249 nan 8.230 nan 0.000 0.439 465 Y N -4.355 115.931 120.300 -0.024 0.000 2.527 465 Y HA 0.116 4.664 4.550 -0.003 0.000 0.247 465 Y C 1.746 177.625 175.900 -0.036 0.000 1.138 465 Y CA -1.142 56.925 58.100 -0.056 0.000 1.228 465 Y CB -0.831 37.557 38.460 -0.119 0.000 1.252 465 Y HN 0.034 nan 8.280 nan 0.000 0.531 466 Y N 0.842 121.162 120.300 0.033 0.000 2.181 466 Y HA -0.165 4.384 4.550 -0.002 0.000 0.288 466 Y C 1.863 177.796 175.900 0.055 0.000 1.146 466 Y CA 1.775 59.908 58.100 0.054 0.000 1.164 466 Y CB -0.040 38.505 38.460 0.143 0.000 0.982 466 Y HN -0.090 nan 8.280 nan 0.000 0.515 467 S N -0.092 115.667 115.700 0.098 0.000 2.763 467 S HA 0.124 4.592 4.470 -0.003 0.000 0.237 467 S C 0.429 175.018 174.600 -0.018 0.000 0.966 467 S CA -0.168 58.037 58.200 0.009 0.000 1.017 467 S CB -0.726 62.525 63.200 0.085 0.000 0.780 467 S HN 0.141 nan 8.310 nan 0.000 0.476 468 V N 0.000 119.896 119.914 -0.029 0.000 2.409 468 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 468 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 468 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556