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_K 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 1.266 123.814 122.820 -0.453 0.000 1.884 2 A HA -0.139 4.179 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 54.135 52.037 -0.898 0.000 0.637 2 A CB -1.542 17.018 19.000 -0.734 0.000 0.827 2 A HN 1.035 nan 8.150 nan 0.000 0.450 3 E N -0.679 119.403 120.200 -0.196 0.000 2.108 3 E HA -0.270 4.078 4.350 -0.003 0.000 0.203 3 E C 1.907 178.500 176.600 -0.011 0.000 1.022 3 E CA 1.926 58.285 56.400 -0.067 0.000 0.823 3 E CB -0.527 29.153 29.700 -0.035 0.000 0.744 3 E HN 0.823 nan 8.360 nan 0.000 0.456 4 H N -0.720 118.296 119.070 -0.091 0.000 2.353 4 H HA -0.075 4.480 4.556 -0.002 0.000 0.300 4 H C 2.015 177.335 175.328 -0.012 0.000 1.090 4 H CA 1.720 57.742 56.048 -0.042 0.000 1.327 4 H CB 0.036 29.773 29.762 -0.041 0.000 1.383 4 H HN 0.109 nan 8.280 nan 0.000 0.508 5 V N 1.428 121.258 119.914 -0.140 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 1.620 63.867 62.300 -0.088 0.000 1.024 5 V CB -0.641 31.236 31.823 0.090 0.000 0.648 5 V HN 0.324 nan 8.190 nan 0.000 0.447 6 L N 0.494 121.726 121.223 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 41.231 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 -0.015 0.000 2.770 7 T HA -0.178 4.170 4.350 -0.003 0.000 0.263 7 T C 1.857 176.549 174.700 -0.013 0.000 1.039 7 T CA 0.870 62.964 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 0.376 119.946 119.600 -0.049 0.000 2.143 8 M HA -0.067 4.412 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 56.723 55.300 0.074 0.000 1.088 8 M CB -0.733 31.856 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 -1.267 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 0.633 53.686 53.050 0.004 0.000 0.858 10 N CB -0.105 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 -0.029 120.140 120.200 -0.052 0.000 2.333 11 E HA -0.159 4.189 4.350 -0.003 0.000 0.198 11 E C 0.270 176.621 176.600 -0.414 0.000 1.007 11 E CA 0.916 57.203 56.400 -0.188 0.000 0.845 11 E CB 0.119 29.715 29.700 -0.175 0.000 0.766 11 E HN 0.583 nan 8.360 nan 0.000 0.507 12 H N -0.715 118.350 119.070 -0.008 0.000 3.078 12 H HA 0.154 4.709 4.556 -0.003 0.000 0.263 12 H C -0.307 175.023 175.328 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 30.450 29.762 -0.002 0.000 1.623 12 H HN 0.164 nan 8.280 nan 0.000 0.592 13 E N 1.085 121.325 120.200 0.066 0.000 2.294 13 E HA -0.151 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 -1.023 28.692 29.700 0.026 0.000 1.184 13 E HN 0.075 nan 8.360 nan 0.000 0.374 14 V N 1.053 121.003 119.914 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 3.643 124.002 120.400 -0.069 0.000 2.243 15 K HA 0.201 4.519 4.320 -0.003 0.000 0.201 15 K C -0.242 175.910 176.600 -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 -0.288 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 0.357 4.883 4.527 -0.003 0.000 0.310 16 F C -0.682 175.121 175.800 0.004 0.000 1.085 16 F CA -1.226 56.762 58.000 -0.020 0.000 0.945 16 F CB 1.573 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 1.153 121.170 119.914 0.171 0.000 2.448 17 V HA 0.327 4.445 4.120 -0.003 0.000 0.295 17 V C -1.238 174.937 176.094 0.134 0.000 1.025 17 V CA -0.631 61.733 62.300 0.108 0.000 0.859 17 V CB 1.795 33.609 31.823 -0.015 0.000 0.988 17 V HN 0.621 nan 8.190 nan 0.000 0.431 18 D N 4.280 124.783 120.400 0.172 0.000 2.443 18 D HA 0.378 5.016 4.640 -0.003 0.000 0.221 18 D C -0.544 175.849 176.300 0.154 0.000 1.097 18 D CA -0.359 53.760 54.000 0.197 0.000 0.865 18 D CB 0.891 41.877 40.800 0.310 0.000 1.034 18 D HN 0.133 nan 8.370 nan 0.000 0.511 19 L N 4.259 125.562 121.223 0.133 0.000 2.369 19 L HA 0.312 4.651 4.340 -0.003 0.000 0.279 19 L C 0.731 177.699 176.870 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 42.254 42.059 0.127 0.000 1.169 19 L HN 0.299 nan 8.230 nan 0.000 0.452 20 R N 4.343 124.937 120.500 0.157 0.000 2.711 20 R HA 0.765 5.104 4.340 -0.003 0.000 0.284 20 R C -0.997 175.442 176.300 0.232 0.000 0.968 20 R CA -0.621 55.555 56.100 0.126 0.000 0.924 20 R CB 2.208 32.521 30.300 0.020 0.000 1.162 20 R HN 0.466 nan 8.270 nan 0.000 0.465 21 F N -2.255 117.699 119.950 0.006 0.000 2.662 21 F HA 0.550 5.075 4.527 -0.003 0.000 0.312 21 F C -0.904 174.934 175.800 0.063 0.000 1.113 21 F CA -1.061 56.956 58.000 0.028 0.000 0.951 21 F CB 1.408 40.429 39.000 0.035 0.000 1.344 21 F HN 0.161 nan 8.300 nan 0.000 0.462 22 T N 1.526 116.228 114.554 0.246 0.000 2.859 22 T HA 0.427 4.775 4.350 -0.003 0.000 0.281 22 T C -0.718 174.141 174.700 0.264 0.000 1.005 22 T CA -0.469 61.731 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 0.957 121.417 120.400 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 -0.540 53.488 54.000 0.047 0.000 1.077 23 D CB -0.187 40.466 40.800 -0.246 0.000 1.126 23 D HN 0.337 nan 8.370 nan 0.000 0.583 24 T N -0.439 114.233 114.554 0.196 0.000 2.746 24 T HA -0.128 4.221 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 1.411 63.697 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 0.219 120.703 120.400 0.140 0.000 2.280 25 K HA 0.068 4.386 4.320 -0.003 0.000 0.202 25 K C 1.683 178.359 176.600 0.127 0.000 1.047 25 K CA 0.767 57.125 56.287 0.118 0.000 0.942 25 K CB -0.062 32.464 32.500 0.043 0.000 0.739 25 K HN 0.494 nan 8.250 nan 0.000 0.457 26 G N 1.102 109.976 108.800 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 -0.197 174.746 174.900 0.072 0.000 0.995 26 G CA -0.257 44.910 45.100 0.112 0.000 0.651 26 G HN 0.142 nan 8.290 nan 0.000 0.511 27 K N 1.813 122.237 120.400 0.039 0.000 2.339 27 K HA 0.467 4.786 4.320 -0.003 0.000 0.286 27 K C 0.423 176.998 176.600 -0.042 0.000 1.050 27 K CA -0.374 55.919 56.287 0.009 0.000 0.956 27 K CB 0.585 33.079 32.500 -0.011 0.000 0.990 27 K HN 0.324 nan 8.250 nan 0.000 0.475 28 E N 3.678 123.858 120.200 -0.032 0.000 2.351 28 E HA -0.035 4.313 4.350 -0.003 0.000 0.266 28 E C -0.482 176.006 176.600 -0.186 0.000 1.031 28 E CA -0.227 56.114 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 0.321 4.660 4.340 -0.003 0.000 0.246 29 Q C -0.175 175.595 176.000 -0.383 0.000 0.959 29 Q CA -0.529 54.949 55.803 -0.542 0.000 0.904 29 Q CB 1.643 29.631 28.738 -1.250 0.000 1.238 29 Q HN 0.675 nan 8.270 nan 0.000 0.469 30 H N -2.263 116.596 119.070 -0.353 0.000 3.064 30 H HA 0.686 5.240 4.556 -0.002 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 0.766 30.490 29.762 -0.064 0.000 1.879 30 H HN 0.390 nan 8.280 nan 0.000 0.544 31 V N 1.735 121.548 119.914 -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 -0.236 61.940 62.300 -0.206 0.000 0.954 31 V CB 2.320 34.113 31.823 -0.050 0.000 1.022 31 V HN 1.083 nan 8.190 nan 0.000 0.427 32 T N 7.130 121.605 114.554 -0.132 0.000 2.807 32 T HA 0.669 5.018 4.350 -0.003 0.000 0.279 32 T C -0.702 173.987 174.700 -0.019 0.000 0.993 32 T CA -0.155 61.914 62.100 -0.052 0.000 0.970 32 T CB 1.338 70.130 68.868 -0.128 0.000 0.950 32 T HN 0.476 nan 8.240 nan 0.000 0.441 33 I N 4.422 124.998 120.570 0.010 0.000 2.493 33 I HA 0.430 4.599 4.170 -0.003 0.000 0.298 33 I C -2.369 173.756 176.117 0.013 0.000 0.998 33 I CA -2.638 58.632 61.300 -0.050 0.000 1.137 33 I CB 1.862 39.749 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 3.828 126.422 122.820 -0.378 0.000 1.958 35 A HA -0.253 4.065 4.320 -0.003 0.000 0.221 35 A C 1.625 179.112 177.584 -0.162 0.000 1.178 35 A CA 2.198 54.104 52.037 -0.218 0.000 0.642 35 A CB -1.837 17.075 19.000 -0.146 0.000 0.816 35 A HN 0.804 nan 8.150 nan 0.000 0.453 36 H N -0.865 118.121 119.070 -0.139 0.000 2.567 36 H HA 0.084 4.641 4.556 0.001 0.000 0.281 36 H C 1.062 176.326 175.328 -0.107 0.000 1.055 36 H CA 1.269 57.255 56.048 -0.103 0.000 1.185 36 H CB -0.283 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 4.580 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 -0.023 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 0.335 nan 8.270 nan 0.000 0.503 38 V N 4.249 123.989 119.914 -0.290 0.000 2.385 38 V HA 0.291 4.410 4.120 -0.003 0.000 0.269 38 V C 0.047 176.172 176.094 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 3.262 122.064 118.700 0.169 0.000 2.961 39 N HA 0.485 5.224 4.740 -0.003 0.000 0.245 39 N C 0.775 176.473 175.510 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 1.467 124.450 122.820 0.273 0.000 1.827 40 A HA -0.428 3.890 4.320 -0.003 0.000 0.262 40 A C 1.759 179.478 177.584 0.225 0.000 2.408 40 A CA 2.985 55.167 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 -1.744 118.554 120.200 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 1.679 58.154 56.400 0.127 0.000 0.838 41 E CB -0.479 29.285 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 4.326 4.527 -0.002 0.000 0.296 42 F C 1.905 177.605 175.800 -0.167 0.000 1.133 42 F CA 1.477 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 0.661 120.478 119.950 -0.222 0.000 2.494 43 F HA -0.085 4.441 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 1.331 59.152 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 0.114 120.352 120.200 0.063 0.000 2.038 44 E HA -0.103 4.246 4.350 -0.003 0.000 0.190 44 E C 1.177 177.771 176.600 -0.010 0.000 0.967 44 E CA 0.734 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 0.118 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 0.010 176.584 176.600 -0.044 0.000 1.016 45 E CA 0.397 56.785 56.400 -0.021 0.000 0.921 45 E CB 0.914 30.618 29.700 0.008 0.000 1.034 45 E HN 0.441 nan 8.360 nan 0.000 0.468 46 G N 1.107 109.834 108.800 -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 -0.507 174.395 174.900 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 -0.058 120.370 120.400 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 3.636 123.298 119.600 0.105 0.000 2.238 48 M HA 0.284 4.762 4.480 -0.003 0.000 0.347 48 M C 0.068 176.503 176.300 0.226 0.000 1.173 48 M CA -0.108 55.267 55.300 0.126 0.000 1.147 48 M CB -0.613 32.020 32.600 0.055 0.000 1.547 48 M HN 0.501 nan 8.290 nan 0.000 0.455 49 F N -0.067 119.859 119.950 -0.041 0.000 2.643 49 F HA 0.539 5.064 4.527 -0.004 0.000 0.314 49 F C -0.831 174.961 175.800 -0.014 0.000 1.096 49 F CA -2.125 55.866 58.000 -0.015 0.000 0.953 49 F CB 0.736 39.737 39.000 0.002 0.000 1.345 49 F HN 0.481 nan 8.300 nan 0.000 0.468 50 D N 1.115 121.443 120.400 -0.121 0.000 2.402 50 D HA 0.346 4.984 4.640 -0.003 0.000 0.235 50 D C 1.338 177.360 176.300 -0.463 0.000 1.226 50 D CA 0.436 54.270 54.000 -0.276 0.000 0.918 50 D CB 0.959 41.714 40.800 -0.075 0.000 1.043 50 D HN 0.878 nan 8.370 nan 0.000 0.506 51 G N 2.174 110.427 108.800 -0.911 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 1.573 176.438 174.900 -0.058 0.000 1.121 51 G CA 0.768 45.501 45.100 -0.612 0.000 0.766 51 G HN 0.527 nan 8.290 nan 0.000 0.553 52 S N 1.534 117.176 115.700 -0.096 0.000 2.372 52 S HA -0.229 4.240 4.470 -0.003 0.000 0.227 52 S C 2.458 177.086 174.600 0.046 0.000 1.044 52 S CA 2.402 60.603 58.200 0.002 0.000 1.050 52 S CB -0.520 62.664 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 0.486 175.107 174.600 0.034 0.000 0.960 53 S CA -0.477 57.747 58.200 0.041 0.000 0.925 53 S CB -0.464 62.760 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 60.775 61.300 -0.112 0.000 1.375 54 I CB 0.010 37.823 38.000 -0.312 0.000 1.407 54 I HN 0.269 nan 8.210 nan 0.000 0.516 55 G N 4.330 113.029 108.800 -0.169 0.000 2.195 55 G HA2 0.298 4.257 3.960 -0.003 0.000 0.264 55 G HA3 0.298 4.257 3.960 -0.003 0.000 0.264 55 G C 0.972 175.825 174.900 -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 0.147 175.358 174.900 0.518 0.000 0.989 56 G CA 0.176 45.406 45.100 0.217 0.000 0.676 56 G HN 0.589 nan 8.290 nan 0.000 0.522 65 M N 0.880 120.240 119.600 -0.399 0.000 2.667 65 M HA 0.592 5.071 4.480 -0.003 0.000 0.286 65 M C -1.338 174.915 176.300 -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 34.509 32.600 -0.549 0.000 1.743 65 M HN 0.267 nan 8.290 nan 0.000 0.460 66 V N 2.658 122.560 119.914 -0.019 0.000 2.448 66 V HA 0.489 4.608 4.120 -0.003 0.000 0.295 66 V C -1.000 175.109 176.094 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 7.358 128.580 121.223 -0.003 0.000 2.325 67 L HA 0.393 4.732 4.340 -0.003 0.000 0.284 67 L C 0.017 176.807 176.870 -0.134 0.000 1.089 67 L CA -0.007 54.737 54.840 -0.159 0.000 0.836 67 L CB 1.030 42.940 42.059 -0.248 0.000 1.184 67 L HN 0.642 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 -2.592 52.615 55.300 -0.156 0.000 1.064 68 M CB 0.781 33.319 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 -0.910 176.381 177.300 -0.014 0.000 1.199 69 P CA 0.146 63.126 63.100 -0.200 0.000 0.763 69 P CB 0.334 31.673 31.700 -0.602 0.000 0.790 70 D N 3.277 123.707 120.400 0.049 0.000 2.441 70 D HA 0.257 4.895 4.640 -0.003 0.000 0.221 70 D C 1.299 177.679 176.300 0.134 0.000 1.156 70 D CA -0.637 53.409 54.000 0.078 0.000 0.896 70 D CB 0.483 41.317 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 2.090 179.743 177.584 0.115 0.000 1.159 71 A CA 1.580 53.721 52.037 0.173 0.000 0.680 71 A CB -0.457 18.529 19.000 -0.025 0.000 0.787 71 A HN 0.587 nan 8.150 nan 0.000 0.467 72 S N -0.284 115.465 115.700 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 -1.196 62.028 63.200 0.040 0.000 0.784 72 S HN 0.814 nan 8.310 nan 0.000 0.499 73 T N -0.233 114.378 114.554 0.094 0.000 3.148 73 T HA 0.495 4.844 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 -0.529 68.391 68.868 0.086 0.000 0.959 73 T HN 0.557 nan 8.240 nan 0.000 0.525 74 A N 1.602 124.491 122.820 0.115 0.000 2.491 74 A HA 0.552 4.871 4.320 -0.003 0.000 0.261 74 A C 0.084 177.698 177.584 0.050 0.000 1.101 74 A CA -0.431 51.663 52.037 0.095 0.000 0.772 74 A CB -0.173 18.890 19.000 0.106 0.000 1.043 74 A HN 0.540 nan 8.150 nan 0.000 0.501 75 V N 3.090 123.011 119.914 0.012 0.000 2.789 75 V HA 0.447 4.566 4.120 -0.003 0.000 0.311 75 V C -0.191 175.856 176.094 -0.078 0.000 1.073 75 V CA -0.828 61.452 62.300 -0.033 0.000 0.921 75 V CB 1.632 33.434 31.823 -0.034 0.000 1.009 75 V HN 0.761 nan 8.190 nan 0.000 0.426 76 I N 2.476 122.964 120.570 -0.136 0.000 2.441 76 I HA 0.199 4.367 4.170 -0.003 0.000 0.287 76 I C 0.566 176.590 176.117 -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 0.760 nan 8.210 nan 0.000 0.523 77 D N 9.333 129.637 120.400 -0.159 0.000 2.358 77 D HA 0.083 4.722 4.640 -0.003 0.000 0.258 77 D C -1.632 174.493 176.300 -0.292 0.000 1.223 77 D CA -1.151 52.698 54.000 -0.252 0.000 0.886 77 D CB 1.387 41.914 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 0.509 177.437 177.300 -0.621 0.000 1.197 78 P CA 0.492 63.214 63.100 -0.630 0.000 0.765 78 P CB 0.095 31.277 31.700 -0.863 0.000 0.936 79 F N -2.174 117.728 119.950 -0.080 0.000 2.619 79 F HA 0.252 4.777 4.527 -0.003 0.000 0.281 79 F C 1.290 177.186 175.800 0.160 0.000 1.065 79 F CA -0.621 57.376 58.000 -0.006 0.000 1.304 79 F CB -0.817 38.145 39.000 -0.063 0.000 1.059 79 F HN -0.334 nan 8.300 nan 0.000 0.648 80 F N 1.444 121.526 119.950 0.220 0.000 2.602 80 F HA 0.268 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 -0.714 57.369 58.000 0.139 0.000 1.321 80 F CB -0.162 38.909 39.000 0.118 0.000 1.094 80 F HN 0.025 nan 8.300 nan 0.000 0.594 81 A N 1.925 124.895 122.820 0.250 0.000 1.972 81 A HA -0.105 4.214 4.320 -0.003 0.000 0.219 81 A C 0.696 178.380 177.584 0.165 0.000 1.169 81 A CA 1.124 53.260 52.037 0.164 0.000 0.635 81 A CB -0.582 18.481 19.000 0.104 0.000 0.810 81 A HN 0.691 nan 8.150 nan 0.000 0.446 82 D N -0.181 120.341 120.400 0.204 0.000 2.181 82 D HA 0.269 4.908 4.640 -0.003 0.000 0.248 82 D C -0.616 175.848 176.300 0.274 0.000 1.020 82 D CA -0.119 54.026 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 0.839 116.663 115.700 0.207 0.000 2.571 83 S HA 0.092 4.561 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 0.139 58.441 58.200 0.169 0.000 1.120 83 S CB -0.342 62.928 63.200 0.116 0.000 0.923 83 S HN 0.298 nan 8.310 nan 0.000 0.504 84 T N 6.565 121.241 114.554 0.204 0.000 2.824 84 T HA 0.372 4.720 4.350 -0.003 0.000 0.282 84 T C -0.831 173.931 174.700 0.103 0.000 0.993 84 T CA -0.626 61.613 62.100 0.231 0.000 0.967 84 T CB 1.157 70.277 68.868 0.420 0.000 0.960 84 T HN 0.521 nan 8.240 nan 0.000 0.441 85 L N 4.819 126.099 121.223 0.096 0.000 2.272 85 L HA 0.562 4.901 4.340 -0.003 0.000 0.289 85 L C -0.622 176.291 176.870 0.072 0.000 1.032 85 L CA -0.672 54.193 54.840 0.043 0.000 0.810 85 L CB 0.550 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 6.137 126.725 120.570 0.030 0.000 2.441 86 I HA 0.222 4.391 4.170 -0.003 0.000 0.287 86 I C 0.009 176.166 176.117 0.067 0.000 1.049 86 I CA 0.108 61.427 61.300 0.032 0.000 1.381 86 I CB 0.972 38.940 38.000 -0.052 0.000 1.409 86 I HN 0.456 nan 8.210 nan 0.000 0.523 87 I N 6.504 127.136 120.570 0.103 0.000 2.439 87 I HA 0.345 4.513 4.170 -0.003 0.000 0.285 87 I C 0.092 176.276 176.117 0.112 0.000 1.021 87 I CA -0.712 60.667 61.300 0.132 0.000 1.091 87 I CB 1.662 39.784 38.000 0.203 0.000 1.242 87 I HN 0.553 nan 8.210 nan 0.000 0.439 88 R N 4.390 124.947 120.500 0.095 0.000 2.643 88 R HA 0.435 4.774 4.340 -0.003 0.000 0.270 88 R C -1.061 175.290 176.300 0.085 0.000 1.061 88 R CA 0.201 56.358 56.100 0.094 0.000 1.107 88 R CB 0.654 31.010 30.300 0.093 0.000 0.999 88 R HN 0.693 nan 8.270 nan 0.000 0.460 89 C N 1.956 121.309 119.300 0.088 0.000 2.719 89 C HA 0.520 4.979 4.460 -0.003 0.000 0.327 89 C C -1.018 173.972 174.990 0.000 0.000 1.238 89 C CA -0.875 58.158 59.018 0.026 0.000 1.727 89 C CB 1.927 29.659 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 0.408 5.047 4.640 -0.003 0.000 0.245 90 D C -0.599 175.635 176.300 -0.109 0.000 1.009 90 D CA -0.208 53.752 54.000 -0.068 0.000 0.870 90 D CB 1.448 42.211 40.800 -0.062 0.000 1.251 90 D HN 0.235 nan 8.370 nan 0.000 0.460 91 I N 2.609 123.106 120.570 -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 61.039 61.300 -0.164 0.000 1.309 91 I CB -0.226 37.607 38.000 -0.278 0.000 1.415 91 I HN 0.124 nan 8.210 nan 0.000 0.492 92 L N 4.560 125.716 121.223 -0.110 0.000 2.334 92 L HA 0.447 4.785 4.340 -0.003 0.000 0.272 92 L C 0.409 177.212 176.870 -0.111 0.000 1.020 92 L CA -1.044 53.743 54.840 -0.087 0.000 0.812 92 L CB 1.319 43.338 42.059 -0.067 0.000 1.264 92 L HN 0.397 nan 8.230 nan 0.000 0.439 93 E N 4.078 124.234 120.200 -0.072 0.000 2.299 93 E HA 0.139 4.487 4.350 -0.003 0.000 0.272 93 E C -2.306 174.253 176.600 -0.069 0.000 1.043 93 E CA -1.569 54.788 56.400 -0.072 0.000 0.895 93 E CB 0.604 30.294 29.700 -0.017 0.000 1.011 93 E HN 0.136 nan 8.360 nan 0.000 0.432 94 P HA 0.087 nan 4.420 nan 0.000 0.271 94 P C 0.782 178.056 177.300 -0.043 0.000 1.216 94 P CA 0.683 63.745 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 3.188 111.968 108.800 -0.032 0.000 4.825 95 G HA2 -0.408 3.551 3.960 -0.003 0.000 0.224 95 G HA3 -0.408 3.551 3.960 -0.003 0.000 0.224 95 G C 1.300 176.187 174.900 -0.021 0.000 1.356 95 G CA 1.150 46.236 45.100 -0.023 0.000 0.966 95 G HN 0.664 nan 8.290 nan 0.000 0.690 96 T N -0.285 114.255 114.554 -0.023 0.000 2.897 96 T HA 0.154 4.502 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 1.583 63.672 62.100 -0.020 0.000 1.123 96 T CB -0.148 68.709 68.868 -0.019 0.000 0.865 96 T HN 1.479 nan 8.240 nan 0.000 0.496 97 L N 0.630 121.837 121.223 -0.028 0.000 3.742 97 L HA -0.222 4.116 4.340 -0.003 0.000 0.431 97 L C 1.056 177.909 176.870 -0.029 0.000 1.220 97 L CA 0.939 55.761 54.840 -0.031 0.000 0.863 97 L CB -1.950 40.093 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 4.921 4.340 -0.003 0.000 0.209 98 Q C 1.155 177.135 176.000 -0.034 0.000 0.920 98 Q CA 0.614 56.401 55.803 -0.027 0.000 0.901 98 Q CB 0.646 29.370 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 3.759 3.960 -0.003 0.000 0.683 99 G HA3 -0.200 3.759 3.960 -0.003 0.000 0.683 99 G C -1.247 173.641 174.900 -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 2.404 122.577 120.300 -0.213 0.000 2.916 100 Y HA 0.062 4.611 4.550 -0.002 0.000 0.344 100 Y C 1.783 177.540 175.900 -0.239 0.000 1.282 100 Y CA 0.670 58.608 58.100 -0.271 0.000 1.604 100 Y CB 0.518 38.713 38.460 -0.442 0.000 1.207 100 Y HN 0.761 nan 8.280 nan 0.000 0.561 101 D N 2.184 122.318 120.400 -0.444 0.000 2.338 101 D HA 0.001 4.639 4.640 -0.003 0.000 0.239 101 D C 1.392 177.426 176.300 -0.442 0.000 1.095 101 D CA 0.539 54.311 54.000 -0.380 0.000 0.888 101 D CB 0.061 40.709 40.800 -0.253 0.000 0.899 101 D HN 0.515 nan 8.370 nan 0.000 0.525 102 R N -0.330 119.735 120.500 -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 0.474 30.142 30.300 -1.053 0.000 1.182 102 R HN 0.053 nan 8.270 nan 0.000 0.544 103 D N 1.411 121.644 120.400 -0.279 0.000 2.338 103 D HA 0.022 4.660 4.640 -0.003 0.000 0.255 103 D C -1.466 174.791 176.300 -0.071 0.000 1.237 103 D CA -2.244 51.725 54.000 -0.053 0.000 0.883 103 D CB 1.441 42.184 40.800 -0.095 0.000 1.087 103 D HN -0.033 nan 8.370 nan 0.000 0.485 104 P HA -0.202 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 0.917 63.958 63.100 -0.098 0.000 0.822 104 P CB 0.385 32.124 31.700 0.065 0.000 0.784 105 R N 0.131 120.293 120.500 -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 -0.661 29.346 30.300 -0.489 0.000 0.850 105 R HN 0.061 nan 8.270 nan 0.000 0.433 106 S N 0.732 116.319 115.700 -0.188 0.000 2.359 106 S HA -0.201 4.267 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 1.713 59.829 58.200 -0.140 0.000 1.042 106 S CB -0.357 62.761 63.200 -0.137 0.000 0.915 106 S HN 0.306 nan 8.310 nan 0.000 0.439 107 I N 1.721 122.151 120.570 -0.233 0.000 2.194 107 I HA -0.299 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 1.287 62.384 61.300 -0.339 0.000 1.355 107 I CB -0.676 36.974 38.000 -0.584 0.000 1.046 107 I HN 0.296 nan 8.210 nan 0.000 0.413 108 A N 0.912 123.679 122.820 -0.089 0.000 1.877 108 A HA -0.214 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 1.587 53.651 52.037 0.045 0.000 0.620 108 A CB -0.450 18.686 19.000 0.227 0.000 0.822 108 A HN 0.327 nan 8.150 nan 0.000 0.443 109 K N -0.523 119.890 120.400 0.022 0.000 2.063 109 K HA -0.156 4.162 4.320 -0.003 0.000 0.208 109 K C 2.276 178.892 176.600 0.028 0.000 1.048 109 K CA 1.518 57.823 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 2.446 178.783 176.300 0.063 0.000 1.136 110 R CA 1.349 57.453 56.100 0.005 0.000 0.959 110 R CB -0.469 29.795 30.300 -0.060 0.000 0.856 110 R HN 0.204 nan 8.270 nan 0.000 0.437 111 A N 1.392 124.237 122.820 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 1.440 53.548 52.037 0.120 0.000 0.631 111 A CB -0.320 18.747 19.000 0.113 0.000 0.814 111 A HN 0.340 nan 8.150 nan 0.000 0.446 112 E N -0.219 120.070 120.200 0.148 0.000 2.047 112 E HA -0.179 4.169 4.350 -0.003 0.000 0.191 112 E C 1.479 178.157 176.600 0.129 0.000 0.987 112 E CA 1.187 57.673 56.400 0.144 0.000 0.799 112 E CB -0.260 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 0.294 120.760 120.400 0.111 0.000 2.117 113 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 113 D C 1.765 178.132 176.300 0.112 0.000 0.987 113 D CA 0.917 54.971 54.000 0.091 0.000 0.829 113 D CB -0.461 40.383 40.800 0.073 0.000 0.961 113 D HN 0.196 nan 8.370 nan 0.000 0.460 114 Y N 1.496 121.821 120.300 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 0.126 121.458 121.223 0.181 0.000 2.012 115 L HA -0.281 4.058 4.340 -0.003 0.000 0.210 115 L C 2.472 179.341 176.870 -0.002 0.000 1.073 115 L CA 1.903 56.807 54.840 0.106 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 4.177 4.340 -0.003 0.000 0.234 116 R C 2.272 178.540 176.300 -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 0.671 123.434 122.820 -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 2.008 53.966 52.037 -0.131 0.000 0.635 117 A CB -0.765 18.146 19.000 -0.149 0.000 0.810 117 A HN 0.547 nan 8.150 nan 0.000 0.446 118 T N -4.041 110.348 114.554 -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 1.114 63.084 62.100 -0.215 0.000 1.103 118 T CB -0.399 68.325 68.868 -0.239 0.000 0.921 118 T HN 1.649 nan 8.240 nan 0.000 0.510 119 G N 1.487 110.251 108.800 -0.061 0.000 2.180 119 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.263 119 G HA3 -0.309 3.650 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 0.121 120.701 120.570 0.017 0.000 2.394 120 I HA 0.278 4.447 4.170 -0.003 0.000 0.251 120 I C 1.578 177.728 176.117 0.056 0.000 1.136 120 I CA 1.435 62.769 61.300 0.057 0.000 1.425 120 I CB -0.239 37.820 38.000 0.098 0.000 1.079 120 I HN 0.635 nan 8.210 nan 0.000 0.425 121 A N 0.007 122.850 122.820 0.039 0.000 2.564 121 A HA 0.292 4.610 4.320 -0.003 0.000 0.291 121 A C -0.423 177.168 177.584 0.012 0.000 1.102 121 A CA -0.552 51.496 52.037 0.018 0.000 0.660 121 A CB 0.479 19.480 19.000 0.002 0.000 1.283 121 A HN 0.122 nan 8.150 nan 0.000 0.430 122 D N -0.131 120.269 120.400 0.001 0.000 2.277 122 D HA 0.082 4.720 4.640 -0.003 0.000 0.209 122 D C 0.641 176.949 176.300 0.014 0.000 0.970 122 D CA 1.712 55.716 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 0.740 nan 8.370 nan 0.000 0.504 123 T N -0.806 113.746 114.554 -0.003 0.000 2.912 123 T HA 0.536 4.884 4.350 -0.003 0.000 0.299 123 T C -0.431 174.251 174.700 -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 -0.109 nan 8.240 nan 0.000 0.465 124 V N 2.046 121.974 119.914 0.023 0.000 2.394 124 V HA 0.614 4.732 4.120 -0.003 0.000 0.282 124 V C -0.676 175.426 176.094 0.013 0.000 1.031 124 V CA -0.945 61.355 62.300 -0.000 0.000 0.881 124 V CB 0.756 32.690 31.823 0.184 0.000 0.982 124 V HN 0.740 nan 8.190 nan 0.000 0.451 125 L N 5.442 126.562 121.223 -0.172 0.000 2.287 125 L HA 0.628 4.966 4.340 -0.003 0.000 0.287 125 L C -0.608 176.112 176.870 -0.249 0.000 1.022 125 L CA -0.019 54.740 54.840 -0.135 0.000 0.814 125 L CB 1.032 42.906 42.059 -0.308 0.000 1.217 125 L HN 0.509 nan 8.230 nan 0.000 0.420 126 F N 1.186 121.034 119.950 -0.170 0.000 2.469 126 F HA 0.711 5.237 4.527 -0.002 0.000 0.332 126 F C 0.784 176.495 175.800 -0.149 0.000 1.103 126 F CA -0.632 57.202 58.000 -0.277 0.000 0.979 126 F CB 2.340 40.968 39.000 -0.620 0.000 1.137 126 F HN 0.444 nan 8.300 nan 0.000 0.463 127 G N 3.905 112.743 108.800 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 0.277 nan 4.420 nan 0.000 0.280 128 P C -0.289 177.070 177.300 0.099 0.000 1.244 128 P CA -0.180 63.017 63.100 0.161 0.000 0.784 128 P CB 1.407 33.257 31.700 0.248 0.000 0.913 129 E N 3.813 124.085 120.200 0.121 0.000 2.490 129 E HA 0.238 4.586 4.350 -0.003 0.000 0.232 129 E C -2.256 174.377 176.600 0.055 0.000 1.091 129 E CA -1.931 54.510 56.400 0.068 0.000 1.050 129 E CB 0.016 29.745 29.700 0.047 0.000 1.342 129 E HN 0.398 nan 8.360 nan 0.000 0.454 130 P HA 0.015 nan 4.420 nan 0.000 0.271 130 P C -0.551 176.906 177.300 0.262 0.000 1.226 130 P CA 0.133 63.288 63.100 0.092 0.000 0.765 130 P CB 0.764 32.411 31.700 -0.088 0.000 0.835 131 E N 2.318 122.677 120.200 0.265 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 55.852 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 5.205 4.527 -0.002 0.000 0.320 132 F C -1.294 174.192 175.800 -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 1.443 121.236 119.950 -0.262 0.000 2.480 133 F HA 0.657 5.182 4.527 -0.003 0.000 0.329 133 F C -0.776 174.718 175.800 -0.511 0.000 1.091 133 F CA -0.885 56.823 58.000 -0.486 0.000 0.972 133 F CB 2.018 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 4.775 125.858 121.223 -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 -0.115 0.000 0.897 134 L CB -0.457 41.586 42.059 -0.027 0.000 1.256 134 L HN 0.264 nan 8.230 nan 0.000 0.444 135 F N 1.194 121.240 119.950 0.160 0.000 2.408 135 F HA 0.407 4.933 4.527 -0.003 0.000 0.325 135 F C 1.505 177.371 175.800 0.110 0.000 1.082 135 F CA -0.790 57.298 58.000 0.146 0.000 1.032 135 F CB 0.651 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 -0.642 119.952 120.400 0.323 0.000 2.277 136 D HA -0.002 4.636 4.640 -0.003 0.000 0.209 136 D C -0.260 176.140 176.300 0.166 0.000 0.970 136 D CA 1.113 55.230 54.000 0.194 0.000 0.874 136 D CB 0.234 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 -0.398 120.110 120.400 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 42.709 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 1.206 39.357 38.000 0.251 0.000 1.228 138 I HN 0.399 nan 8.210 nan 0.000 0.436 139 R N 6.760 127.262 120.500 0.004 0.000 2.599 139 R HA 0.849 5.187 4.340 -0.003 0.000 0.295 139 R C -1.555 174.666 176.300 -0.132 0.000 0.963 139 R CA -0.485 55.540 56.100 -0.125 0.000 0.883 139 R CB 1.778 32.080 30.300 0.002 0.000 1.171 139 R HN 0.584 nan 8.270 nan 0.000 0.450 140 F N -1.232 118.555 119.950 -0.271 0.000 2.741 140 F HA 0.875 5.400 4.527 -0.003 0.000 0.311 140 F C -0.599 174.891 175.800 -0.517 0.000 1.149 140 F CA -1.184 56.464 58.000 -0.586 0.000 0.930 140 F CB 1.523 40.339 39.000 -0.307 0.000 1.312 140 F HN 0.615 nan 8.300 nan 0.000 0.450 141 G N -0.130 108.506 108.800 -0.274 0.000 2.556 141 G HA2 0.758 4.717 3.960 -0.003 0.000 0.294 141 G HA3 0.758 4.717 3.960 -0.003 0.000 0.294 141 G C -2.514 172.427 174.900 0.068 0.000 1.516 141 G CA -0.319 44.786 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 5.302 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 0.073 52.147 52.037 0.063 0.000 0.708 142 A CB 1.920 20.945 19.000 0.042 0.000 1.257 142 A HN 2.205 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 4.952 4.470 -0.003 0.000 0.274 143 S C 0.857 175.475 174.600 0.030 0.000 1.157 143 S CA -0.016 58.205 58.200 0.035 0.000 0.826 143 S CB 0.889 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 2.002 178.137 176.117 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 37.775 38.000 0.027 0.000 1.046 144 I HN 0.824 nan 8.210 nan 0.000 0.413 145 S N -0.314 115.393 115.700 0.011 0.000 2.603 145 S HA 0.403 4.872 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 -0.101 63.088 63.200 -0.019 0.000 0.773 145 S HN 0.758 nan 8.310 nan 0.000 0.529 146 G N 0.024 108.807 108.800 -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 1.163 nan 8.290 nan 0.000 0.540 147 S N -0.605 115.096 115.700 0.001 0.000 2.565 147 S HA 0.878 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 -0.132 58.107 58.200 0.065 0.000 0.835 147 S CB 2.297 65.507 63.200 0.015 0.000 1.122 147 S HN 2.384 nan 8.310 nan 0.000 0.462 148 H N -1.115 117.938 119.070 -0.028 0.000 3.037 148 H HA 0.811 5.365 4.556 -0.003 0.000 0.336 148 H C -2.115 173.230 175.328 0.028 0.000 1.323 148 H CA -0.873 55.157 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 1.063 nan 8.280 nan 0.000 0.535 149 V N 0.672 120.556 119.914 -0.050 0.000 2.888 149 V HA 0.794 4.913 4.120 -0.003 0.000 0.309 149 V C -1.331 174.761 176.094 -0.004 0.000 1.114 149 V CA 0.076 62.341 62.300 -0.059 0.000 0.940 149 V CB 1.490 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 -1.014 176.519 177.584 -0.084 0.000 1.129 150 A CA -0.417 51.601 52.037 -0.032 0.000 0.736 150 A CB 0.855 19.881 19.000 0.043 0.000 1.186 150 A HN 0.814 nan 8.150 nan 0.000 0.445 151 I N 1.849 122.297 120.570 -0.203 0.000 2.359 151 I HA 0.451 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 60.920 61.300 -0.301 0.000 1.225 151 I CB 1.848 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 4.223 124.626 120.400 0.006 0.000 2.947 152 D HA 0.464 5.102 4.640 -0.003 0.000 0.224 152 D C -1.748 174.693 176.300 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 2.135 122.689 120.400 0.256 0.000 2.736 153 D HA 0.200 4.839 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 2.155 122.754 120.570 0.048 0.000 2.315 154 I HA -0.148 4.020 4.170 -0.003 0.000 0.251 154 I C 1.327 177.397 176.117 -0.078 0.000 1.125 154 I CA 1.820 63.109 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 0.261 120.421 120.200 -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 29.526 29.700 0.037 0.000 0.888 155 E HN 0.578 nan 8.360 nan 0.000 0.510 156 G N 0.785 109.256 108.800 -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 1.027 175.387 174.900 -0.901 0.000 1.228 156 G CA 0.263 44.576 45.100 -1.312 0.000 0.968 156 G HN 0.162 nan 8.290 nan 0.000 0.459 157 A N 3.214 125.783 122.820 -0.419 0.000 1.997 157 A HA -0.191 4.128 4.320 -0.003 0.000 0.221 157 A C 1.987 179.578 177.584 0.011 0.000 1.172 157 A CA 2.027 54.004 52.037 -0.099 0.000 0.645 157 A CB -0.734 18.303 19.000 0.061 0.000 0.813 157 A HN 1.169 nan 8.150 nan 0.000 0.454 158 W N -0.203 121.133 121.300 0.060 0.000 2.421 158 W HA -0.076 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 0.897 58.268 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 1.811 177.365 175.510 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 -0.318 115.410 115.700 0.046 0.000 2.420 160 S HA -0.206 4.263 4.470 -0.003 0.000 0.237 160 S C 1.905 176.532 174.600 0.045 0.000 1.023 160 S CA 1.455 59.680 58.200 0.042 0.000 0.991 160 S CB -0.406 62.813 63.200 0.031 0.000 0.792 160 S HN 0.387 nan 8.310 nan 0.000 0.488 161 S N 0.189 115.917 115.700 0.048 0.000 2.524 161 S HA 0.144 4.612 4.470 -0.003 0.000 0.216 161 S C 0.639 175.233 174.600 -0.009 0.000 0.987 161 S CA -0.183 58.032 58.200 0.026 0.000 0.909 161 S CB -0.705 62.515 63.200 0.033 0.000 0.781 161 S HN 0.397 nan 8.310 nan 0.000 0.521 162 T N 3.751 118.281 114.554 -0.039 0.000 2.888 162 T HA 0.170 4.519 4.350 -0.003 0.000 0.301 162 T C -0.098 174.450 174.700 -0.254 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 2.592 122.845 120.400 -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 1.114 121.421 120.300 0.010 0.000 2.445 164 Y HA -0.067 4.482 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 0.272 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 -1.852 118.429 120.200 0.135 0.000 4.586 165 E HA -0.318 4.031 4.350 -0.003 0.000 0.271 165 E C 1.565 178.211 176.600 0.078 0.000 0.767 165 E CA 1.607 58.058 56.400 0.085 0.000 1.491 165 E CB -1.803 27.937 29.700 0.068 0.000 1.758 165 E HN 0.413 nan 8.360 nan 0.000 0.398 166 G N 0.688 109.543 108.800 0.093 0.000 2.464 166 G HA2 0.415 4.374 3.960 -0.003 0.000 0.217 166 G HA3 0.415 4.374 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 0.451 45.582 45.100 0.052 0.000 0.793 166 G HN 1.331 nan 8.290 nan 0.000 0.539 167 G N -0.915 107.940 108.800 0.091 0.000 2.362 167 G HA2 -0.113 3.846 3.960 -0.003 0.000 0.656 167 G HA3 -0.113 3.846 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 0.219 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 4.688 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 54.465 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 0.601 nan 8.380 nan 0.000 0.445 169 K N -1.200 119.201 120.400 0.002 0.000 3.580 169 K HA -0.221 4.097 4.320 -0.003 0.000 0.288 169 K C 1.097 177.620 176.600 -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 1.374 110.098 108.800 -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 1.288 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 0.099 119.162 119.070 -0.013 0.000 2.723 171 H HA 0.572 5.126 4.556 -0.003 0.000 0.294 171 H C 0.681 175.995 175.328 -0.025 0.000 1.079 171 H CA 0.180 56.218 56.048 -0.016 0.000 1.411 171 H CB 0.836 30.588 29.762 -0.017 0.000 1.439 171 H HN 0.472 nan 8.280 nan 0.000 0.474 172 R N 3.891 124.421 120.500 0.049 0.000 2.604 172 R HA 0.242 4.580 4.340 -0.003 0.000 0.270 172 R C -2.993 173.305 176.300 -0.004 0.000 1.052 172 R CA -1.683 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 0.367 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 1.101 32.753 31.700 -0.080 0.000 0.825 174 G N 2.175 110.985 108.800 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 -0.033 45.090 45.100 0.038 0.000 0.997 174 G HN 0.380 nan 8.290 nan 0.000 0.533 175 V N -1.835 118.131 119.914 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 64.482 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 0.991 121.431 120.400 0.067 0.000 2.570 176 K HA 0.363 4.681 4.320 -0.003 0.000 0.210 176 K C 1.264 177.895 176.600 0.052 0.000 1.048 176 K CA 0.479 56.801 56.287 0.059 0.000 1.167 176 K CB 0.416 32.934 32.500 0.029 0.000 0.892 176 K HN 0.636 nan 8.250 nan 0.000 0.480 177 G N -0.178 108.654 108.800 0.053 0.000 3.502 177 G HA2 0.022 3.981 3.960 -0.003 0.000 0.267 177 G HA3 0.022 3.981 3.960 -0.003 0.000 0.267 177 G C 0.976 175.878 174.900 0.003 0.000 1.090 177 G CA -0.250 44.871 45.100 0.036 0.000 0.795 177 G HN 0.323 nan 8.290 nan 0.000 0.535 178 G N -0.161 108.641 108.800 0.002 0.000 2.598 178 G HA2 -0.087 3.872 3.960 -0.003 0.000 0.215 178 G HA3 -0.087 3.872 3.960 -0.003 0.000 0.215 178 G C 0.291 175.108 174.900 -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 0.375 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 -0.923 57.124 58.100 -0.089 0.000 1.384 179 Y CB -0.281 38.029 38.460 -0.249 0.000 1.199 179 Y HN 0.167 nan 8.280 nan 0.000 0.517 180 F N 1.552 121.318 119.950 -0.307 0.000 2.411 180 F HA -0.209 4.316 4.527 -0.003 0.000 0.393 180 F C -1.803 173.903 175.800 -0.157 0.000 0.576 180 F CA -0.394 57.434 58.000 -0.287 0.000 1.609 180 F CB -2.400 36.414 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 -0.146 62.953 63.100 -0.002 0.000 0.771 181 P CB 0.820 32.511 31.700 -0.013 0.000 0.858 182 V N 0.535 120.423 119.914 -0.042 0.000 3.237 182 V HA 0.240 4.359 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 -1.833 60.435 62.300 -0.053 0.000 1.130 182 V CB -1.086 30.703 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 -1.796 175.462 177.300 -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 0.946 178.246 177.300 0.002 0.000 1.212 184 P CA 0.525 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 0.817 120.729 119.914 -0.003 0.000 2.343 185 V HA -0.153 3.965 4.120 -0.003 0.000 0.247 185 V C 1.187 177.285 176.094 0.008 0.000 1.051 185 V CA 1.836 64.150 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 -0.228 120.174 120.400 0.004 0.000 2.365 186 D HA 0.108 4.746 4.640 -0.003 0.000 0.237 186 D C 1.302 177.641 176.300 0.065 0.000 1.190 186 D CA 0.609 54.647 54.000 0.063 0.000 0.867 186 D CB 1.293 42.131 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 1.795 179.313 177.584 -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 1.244 121.020 119.800 -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 -0.239 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 -0.562 119.802 120.400 -0.060 0.000 2.178 190 D HA -0.109 4.529 4.640 -0.003 0.000 0.201 190 D C 1.906 178.060 176.300 -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 40.741 40.800 0.071 0.000 0.948 190 D HN 0.422 nan 8.370 nan 0.000 0.472 191 I N 0.531 120.828 120.570 -0.455 0.000 2.286 191 I HA -0.172 3.996 4.170 -0.003 0.000 0.245 191 I C 2.504 178.320 176.117 -0.502 0.000 1.104 191 I CA 0.769 61.580 61.300 -0.816 0.000 1.397 191 I CB -0.163 37.373 38.000 -0.773 0.000 1.072 191 I HN -0.122 nan 8.210 nan 0.000 0.417 192 R N 0.572 120.813 120.500 -0.431 0.000 2.066 192 R HA -0.089 4.250 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 1.580 57.361 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 0.249 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 -0.165 4.303 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 1.113 59.214 58.200 -0.166 0.000 1.011 193 S CB -0.153 63.061 63.200 0.023 0.000 0.852 193 S HN 0.317 nan 8.310 nan 0.000 0.457 194 E N 0.745 120.879 120.200 -0.110 0.000 2.085 194 E HA -0.125 4.224 4.350 -0.003 0.000 0.194 194 E C 2.028 178.593 176.600 -0.059 0.000 0.994 194 E CA 1.023 57.398 56.400 -0.041 0.000 0.801 194 E CB -0.196 29.506 29.700 0.003 0.000 0.743 194 E HN 0.541 nan 8.360 nan 0.000 0.453 195 M N -0.316 119.200 119.600 -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 1.378 56.215 54.840 -0.004 0.000 0.748 197 L CB -0.961 41.099 42.059 0.003 0.000 0.891 197 L HN 0.210 nan 8.230 nan 0.000 0.431 198 V N -0.485 119.406 119.914 -0.038 0.000 2.515 198 V HA -0.284 3.835 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 1.638 63.892 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 -0.653 118.928 119.600 -0.033 0.000 2.117 199 M HA -0.200 4.279 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 1.889 57.184 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 -0.256 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 1.005 57.404 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 1.581 177.550 176.000 -0.051 0.000 0.981 201 Q CA 0.949 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 -1.682 117.894 119.600 -0.040 0.000 2.419 202 M HA 0.195 4.673 4.480 -0.003 0.000 0.252 202 M C 0.639 176.938 176.300 -0.001 0.000 1.143 202 M CA 0.593 55.877 55.300 -0.026 0.000 0.985 202 M CB 1.240 33.833 32.600 -0.012 0.000 1.489 202 M HN 0.349 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 -0.380 174.524 174.900 0.005 0.000 0.984 203 G CA -0.436 44.666 45.100 0.003 0.000 0.660 203 G HN 0.292 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 5.088 4.340 -0.003 0.000 0.266 204 L C 0.627 177.502 176.870 0.009 0.000 1.059 204 L CA -0.921 53.934 54.840 0.025 0.000 0.801 204 L CB 1.902 44.003 42.059 0.070 0.000 1.223 204 L HN -0.029 nan 8.230 nan 0.000 0.456 205 V N 2.349 122.260 119.914 -0.005 0.000 2.326 205 V HA 0.318 4.437 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 -0.820 61.471 62.300 -0.014 0.000 0.823 205 V CB 1.504 33.289 31.823 -0.062 0.000 1.009 205 V HN 0.431 nan 8.190 nan 0.000 0.436 206 V N 5.097 125.033 119.914 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 62.599 62.300 0.066 0.000 1.077 206 V CB 1.076 32.948 31.823 0.081 0.000 0.972 206 V HN 0.969 nan 8.190 nan 0.000 0.484 207 E N 2.699 122.934 120.200 0.058 0.000 2.332 207 E HA 0.494 4.842 4.350 -0.003 0.000 0.202 207 E C 0.330 176.953 176.600 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 30.774 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 0.517 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 20.038 19.000 0.089 0.000 1.277 208 A HN 0.319 nan 8.150 nan 0.000 0.413 209 H N -0.437 118.677 119.070 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 1.213 nan 8.280 nan 0.000 0.540 210 H N -0.727 118.433 119.070 0.150 0.000 3.014 210 H HA 0.327 4.882 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 -1.131 54.951 56.048 0.058 0.000 1.128 210 H CB 0.751 30.498 29.762 -0.026 0.000 1.862 210 H HN 0.818 nan 8.280 nan 0.000 0.536 211 H N 1.190 120.303 119.070 0.071 0.000 2.732 211 H HA 0.200 4.754 4.556 -0.003 0.000 0.351 211 H C -0.144 175.261 175.328 0.128 0.000 1.090 211 H CA 0.255 56.300 56.048 -0.004 0.000 1.431 211 H CB 0.968 30.740 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 1.407 178.257 176.600 0.416 0.000 1.246 212 E CA -0.640 55.953 56.400 0.321 0.000 1.041 212 E CB 1.112 30.811 29.700 -0.003 0.000 1.272 212 E HN 0.426 nan 8.360 nan 0.000 0.603 213 V N 0.729 120.823 119.914 0.300 0.000 2.427 213 V HA -0.132 3.987 4.120 -0.003 0.000 0.248 213 V C 0.972 177.173 176.094 0.179 0.000 1.051 213 V CA 1.568 63.993 62.300 0.209 0.000 1.048 213 V CB -0.498 31.364 31.823 0.065 0.000 0.666 213 V HN 0.601 nan 8.190 nan 0.000 0.456 214 A N 0.076 123.009 122.820 0.190 0.000 2.462 214 A HA 0.351 4.669 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 0.580 52.780 52.037 0.272 0.000 0.773 214 A CB 0.121 19.383 19.000 0.436 0.000 1.010 214 A HN 0.331 nan 8.150 nan 0.000 0.493 215 T N 1.105 115.821 114.554 0.270 0.000 2.640 215 T HA 0.348 4.696 4.350 -0.003 0.000 0.316 215 T C 1.119 176.002 174.700 0.306 0.000 1.036 215 T CA 1.234 63.463 62.100 0.215 0.000 1.009 215 T CB -0.081 68.864 68.868 0.128 0.000 1.017 215 T HN 2.385 nan 8.240 nan 0.000 0.530 216 A N -0.013 122.898 122.820 0.151 0.000 2.745 216 A HA 0.089 4.407 4.320 -0.003 0.000 0.296 216 A C 1.427 179.321 177.584 0.516 0.000 1.500 216 A CA 1.408 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 -2.024 106.962 108.800 0.310 0.000 2.171 217 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.238 217 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.238 217 G C -0.140 174.601 174.900 -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 -0.278 119.262 119.800 -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 -0.916 0.000 0.965 218 Q CA 0.067 55.279 55.803 -0.984 0.000 0.898 218 Q CB 0.328 28.555 28.738 -0.852 0.000 1.196 218 Q HN 0.580 nan 8.270 nan 0.000 0.402 219 N N 2.036 120.075 118.700 -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 -1.224 0.000 1.520 219 N HN 0.457 nan 8.380 nan 0.000 0.486 220 E N 0.649 120.408 120.200 -0.736 0.000 2.291 220 E HA 0.407 4.756 4.350 -0.003 0.000 0.276 220 E C -1.828 174.695 176.600 -0.128 0.000 0.896 220 E CA -0.575 55.589 56.400 -0.393 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 3.102 123.168 119.914 0.254 0.000 2.334 221 V HA 0.532 4.650 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 4.979 4.320 -0.003 0.000 0.276 222 A C 0.247 177.925 177.584 0.158 0.000 1.153 222 A CA -0.025 52.119 52.037 0.178 0.000 0.813 222 A CB 0.604 19.703 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 0.129 174.858 174.700 0.048 0.000 1.003 223 T CA -0.582 61.578 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 2.959 123.457 120.500 -0.003 0.000 2.585 224 R HA 0.189 4.528 4.340 -0.003 0.000 0.275 224 R C 0.389 176.612 176.300 -0.128 0.000 1.018 224 R CA -0.197 55.850 56.100 -0.089 0.000 1.072 224 R CB 0.119 30.283 30.300 -0.227 0.000 0.953 224 R HN 0.610 nan 8.270 nan 0.000 0.419 225 F N 2.376 122.310 119.950 -0.027 0.000 2.587 225 F HA 0.163 4.688 4.527 -0.003 0.000 0.327 225 F C 0.130 175.922 175.800 -0.014 0.000 1.232 225 F CA -0.377 57.605 58.000 -0.030 0.000 1.353 225 F CB 0.241 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 -1.583 117.292 118.700 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 -0.023 53.145 53.050 0.197 0.000 0.876 226 N CB 1.976 40.500 38.487 0.062 0.000 1.452 226 N HN 0.953 nan 8.380 nan 0.000 0.542 227 T N -0.978 113.677 114.554 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 -0.116 62.075 62.100 0.153 0.000 1.114 227 T CB 0.622 69.557 68.868 0.112 0.000 0.965 227 T HN 0.567 nan 8.240 nan 0.000 0.540 228 M N 2.073 121.784 119.600 0.184 0.000 2.706 228 M HA -0.234 4.244 4.480 -0.003 0.000 0.266 228 M C 2.209 178.555 176.300 0.076 0.000 1.060 228 M CA 2.826 58.168 55.300 0.070 0.000 1.070 228 M CB -1.085 31.582 32.600 0.112 0.000 1.241 228 M HN 0.904 nan 8.290 nan 0.000 0.488 229 T N 0.220 114.848 114.554 0.123 0.000 2.881 229 T HA -0.162 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 1.283 63.487 62.100 0.174 0.000 1.131 229 T CB -0.267 68.710 68.868 0.182 0.000 0.871 229 T HN 0.362 nan 8.240 nan 0.000 0.479 230 K N 0.832 121.298 120.400 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 1.019 57.360 56.287 0.090 0.000 0.945 230 K CB -0.071 32.471 32.500 0.071 0.000 0.722 230 K HN 0.050 nan 8.250 nan 0.000 0.443 231 K N 0.930 121.375 120.400 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 -0.424 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 1.264 124.116 122.820 0.053 0.000 1.908 232 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 232 A C 1.667 179.018 177.584 -0.388 0.000 1.181 232 A CA 2.170 54.009 52.037 -0.329 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 -0.134 120.203 120.400 -0.105 0.000 2.144 233 D HA -0.137 4.501 4.640 -0.003 0.000 0.199 233 D C 1.785 178.099 176.300 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 0.116 120.332 120.200 0.028 0.000 2.204 234 E HA -0.119 4.229 4.350 -0.003 0.000 0.195 234 E C 2.019 178.652 176.600 0.054 0.000 0.990 234 E CA 0.262 56.693 56.400 0.051 0.000 0.821 234 E CB 0.134 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 1.395 121.955 120.570 -0.017 0.000 2.252 235 I HA -0.225 3.944 4.170 -0.003 0.000 0.245 235 I C 2.325 178.411 176.117 -0.051 0.000 1.102 235 I CA 1.259 62.516 61.300 -0.072 0.000 1.385 235 I CB -1.028 36.871 38.000 -0.169 0.000 1.064 235 I HN 0.132 nan 8.210 nan 0.000 0.414 236 Q N 0.252 120.015 119.800 -0.062 0.000 2.124 236 Q HA -0.121 4.217 4.340 -0.003 0.000 0.202 236 Q C 2.386 178.415 176.000 0.049 0.000 0.977 236 Q CA 1.373 57.169 55.803 -0.012 0.000 0.850 236 Q CB -0.211 28.543 28.738 0.027 0.000 0.901 236 Q HN 0.517 nan 8.270 nan 0.000 0.429 237 I N -0.383 120.231 120.570 0.073 0.000 2.286 237 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 237 I C 2.280 178.495 176.117 0.163 0.000 1.104 237 I CA 0.848 62.222 61.300 0.123 0.000 1.397 237 I CB -0.360 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 2.243 122.542 120.300 -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 -1.239 119.199 120.400 0.064 0.000 2.063 239 K HA -0.268 4.050 4.320 -0.003 0.000 0.208 239 K C 2.022 178.589 176.600 -0.056 0.000 1.048 239 K CA 1.809 57.982 56.287 -0.190 0.000 0.928 239 K CB -0.658 31.604 32.500 -0.397 0.000 0.713 239 K HN 0.442 nan 8.250 nan 0.000 0.442 240 Y N 1.536 121.806 120.300 -0.050 0.000 2.181 240 Y HA -0.232 4.317 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 1.032 59.139 58.100 0.012 0.000 1.164 240 Y CB -0.290 38.188 38.460 0.028 0.000 0.982 240 Y HN -0.248 nan 8.280 nan 0.000 0.515 241 V N -1.069 118.847 119.914 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 1.668 63.951 62.300 -0.028 0.000 1.024 241 V CB -0.853 30.980 31.823 0.017 0.000 0.651 241 V HN 0.317 nan 8.190 nan 0.000 0.449 242 V N -0.259 119.432 119.914 -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 2.515 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 -0.239 118.694 119.070 -0.228 0.000 2.352 243 H HA -0.166 4.388 4.556 -0.003 0.000 0.299 243 H C 2.269 177.411 175.328 -0.311 0.000 1.097 243 H CA 1.936 57.864 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 -0.546 117.886 118.700 -0.447 0.000 2.333 244 N HA -0.074 4.664 4.740 -0.003 0.000 0.178 244 N C 1.749 176.922 175.510 -0.563 0.000 1.018 244 N CA 0.478 53.076 53.050 -0.753 0.000 0.882 244 N CB 0.249 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 -0.352 0.000 2.358 245 V HA -0.177 3.941 4.120 -0.003 0.000 0.246 245 V C 2.291 178.424 176.094 0.064 0.000 1.047 245 V CA 1.809 64.099 62.300 -0.018 0.000 1.035 245 V CB -0.928 30.895 31.823 -0.001 0.000 0.658 245 V HN 0.331 nan 8.190 nan 0.000 0.452 246 A N -0.820 121.957 122.820 -0.071 0.000 1.892 246 A HA -0.339 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 2.278 54.304 52.037 -0.018 0.000 0.631 246 A CB -0.996 17.961 19.000 -0.071 0.000 0.822 246 A HN 0.697 nan 8.150 nan 0.000 0.447 247 H N -0.252 118.788 119.070 -0.049 0.000 2.352 247 H HA -0.087 4.468 4.556 -0.002 0.000 0.299 247 H C 2.309 177.633 175.328 -0.007 0.000 1.097 247 H CA 1.911 57.932 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 -0.563 119.998 120.500 0.100 0.000 2.120 248 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 248 R C 1.966 178.225 176.300 -0.067 0.000 1.123 248 R CA 1.144 57.267 56.100 0.038 0.000 0.975 248 R CB -0.276 30.080 30.300 0.095 0.000 0.866 248 R HN 0.244 nan 8.270 nan 0.000 0.446 249 F N -0.145 119.768 119.950 -0.061 0.000 2.811 249 F HA 0.142 4.668 4.527 -0.003 0.000 0.301 249 F C 1.636 177.393 175.800 -0.071 0.000 1.151 249 F CA 0.907 58.874 58.000 -0.054 0.000 1.412 249 F CB 0.262 39.236 39.000 -0.043 0.000 1.113 249 F HN 0.238 nan 8.300 nan 0.000 0.579 250 G N 0.045 108.842 108.800 -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 0.692 175.589 174.900 -0.005 0.000 0.977 250 G CA -0.027 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 -0.402 120.022 120.400 0.040 0.000 2.240 251 K HA 0.729 5.048 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 0.067 0.000 0.937 251 K CB 1.456 34.001 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 0.572 4.920 4.350 -0.003 0.000 0.297 252 T C -1.418 173.324 174.700 0.070 0.000 0.991 252 T CA -0.577 61.592 62.100 0.116 0.000 0.990 252 T CB 0.935 69.902 68.868 0.165 0.000 0.991 252 T HN 0.568 nan 8.240 nan 0.000 0.440 253 A N 3.357 126.203 122.820 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 -0.642 51.359 52.037 -0.059 0.000 0.821 253 A CB 1.462 20.338 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 -0.157 0.000 2.952 254 T HA 0.542 4.891 4.350 -0.003 0.000 0.305 254 T C -0.882 173.711 174.700 -0.178 0.000 1.064 254 T CA -0.284 61.798 62.100 -0.029 0.000 1.008 254 T CB 0.311 69.237 68.868 0.097 0.000 1.078 254 T HN 0.358 nan 8.240 nan 0.000 0.459 255 F N 3.779 123.872 119.950 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 39.065 39.000 0.157 0.000 1.048 255 F HN 0.510 nan 8.300 nan 0.000 0.551 256 M N -0.126 119.648 119.600 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 -1.442 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 -0.047 nan 4.420 nan 0.000 0.216 257 P C -0.282 177.140 177.300 0.204 0.000 1.153 257 P CA 1.541 64.755 63.100 0.189 0.000 0.848 257 P CB 0.155 31.927 31.700 0.121 0.000 0.787 258 K N -0.800 119.699 120.400 0.165 0.000 2.827 258 K HA 0.223 4.541 4.320 -0.003 0.000 0.186 258 K C -2.186 174.475 176.600 0.102 0.000 1.093 258 K CA -2.068 54.309 56.287 0.150 0.000 0.993 258 K CB 0.387 32.970 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 -0.565 119.020 119.600 -0.026 0.000 2.321 260 M HA 0.345 4.823 4.480 -0.003 0.000 0.315 260 M C -0.521 175.850 176.300 0.119 0.000 1.052 260 M CA -1.157 54.157 55.300 0.024 0.000 0.936 260 M CB 2.384 34.995 32.600 0.018 0.000 1.639 260 M HN -0.251 nan 8.290 nan 0.000 0.433 261 F N 2.194 122.153 119.950 0.014 0.000 2.443 261 F HA 0.546 5.072 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 1.238 59.261 58.000 0.039 0.000 1.226 261 F CB 0.846 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 2.948 111.259 108.800 -0.814 0.000 2.159 262 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.227 262 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.227 262 G C -0.622 174.177 174.900 -0.167 0.000 0.986 262 G CA 0.117 44.890 45.100 -0.546 0.000 0.651 262 G HN 0.866 nan 8.290 nan 0.000 0.523 263 D N -0.723 119.631 120.400 -0.077 0.000 2.643 263 D HA 0.296 4.935 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 -0.074 175.616 175.510 0.300 0.000 1.242 264 N CA 0.715 53.878 53.050 0.189 0.000 0.848 264 N CB 0.408 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 0.610 109.547 108.800 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 -0.863 174.185 174.900 0.245 0.000 1.155 265 G CA -0.457 44.806 45.100 0.272 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 0.932 64.281 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 -0.761 174.298 174.900 0.265 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 0.277 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 32.764 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 4.719 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 -0.567 55.479 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 58.361 59.018 0.096 0.000 1.697 270 C CB -1.044 26.804 27.740 0.179 0.000 2.312 270 C HN 0.765 nan 8.230 nan 0.000 0.509 271 H N 3.514 122.563 119.070 -0.034 0.000 2.646 271 H HA 0.368 4.922 4.556 -0.003 0.000 0.325 271 H C -0.152 175.000 175.328 -0.294 0.000 1.075 271 H CA 0.543 56.526 56.048 -0.110 0.000 1.421 271 H CB 0.862 30.574 29.762 -0.083 0.000 1.461 271 H HN 0.573 nan 8.280 nan 0.000 0.525 272 M N 1.484 120.952 119.600 -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 -0.507 0.000 1.161 272 M CA -0.514 54.471 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 1.723 116.947 115.700 -0.794 0.000 2.537 273 S HA 0.744 5.213 4.470 -0.003 0.000 0.270 273 S C -1.787 172.115 174.600 -1.165 0.000 1.142 273 S CA -0.710 56.802 58.200 -1.147 0.000 0.870 273 S CB 1.282 64.042 63.200 -0.734 0.000 1.112 273 S HN 0.668 nan 8.310 nan 0.000 0.466 274 L N 2.763 123.061 121.223 -1.541 0.000 2.334 274 L HA 0.914 5.253 4.340 -0.003 0.000 0.276 274 L C -0.175 176.434 176.870 -0.435 0.000 1.014 274 L CA -0.644 53.737 54.840 -0.766 0.000 0.815 274 L CB 1.823 43.559 42.059 -0.538 0.000 1.268 274 L HN 0.800 nan 8.230 nan 0.000 0.428 275 A N 2.961 125.637 122.820 -0.240 0.000 2.427 275 A HA 0.675 4.994 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 -0.633 51.317 52.037 -0.145 0.000 0.701 275 A CB 1.785 20.700 19.000 -0.141 0.000 1.250 275 A HN 0.582 nan 8.150 nan 0.000 0.412 276 K N 1.827 122.201 120.400 -0.044 0.000 2.207 276 K HA 0.436 4.754 4.320 -0.003 0.000 0.255 276 K C -0.054 176.535 176.600 -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 3.008 121.701 118.700 -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 -1.202 37.282 38.487 -0.005 0.000 0.919 277 N HN 1.013 nan 8.380 nan 0.000 0.566 278 G N -1.419 107.371 108.800 -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 46.086 45.100 -0.019 0.000 0.659 278 G HN 1.006 nan 8.290 nan 0.000 0.533 279 T N -2.260 112.273 114.554 -0.035 0.000 2.841 279 T HA 0.578 4.926 4.350 -0.003 0.000 0.283 279 T C -0.398 174.266 174.700 -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 70.928 68.868 -0.024 0.000 0.979 279 T HN 0.265 nan 8.240 nan 0.000 0.446 280 N N 2.471 121.128 118.700 -0.070 0.000 2.448 280 N HA 0.105 4.843 4.740 -0.003 0.000 0.250 280 N C 0.826 176.315 175.510 -0.034 0.000 1.136 280 N CA -0.898 52.093 53.050 -0.098 0.000 0.953 280 N CB -0.140 38.278 38.487 -0.114 0.000 1.251 280 N HN 0.551 nan 8.380 nan 0.000 0.502 281 L N 3.053 124.263 121.223 -0.020 0.000 2.263 281 L HA -0.126 4.212 4.340 -0.003 0.000 0.216 281 L C 1.411 178.427 176.870 0.244 0.000 1.111 281 L CA 1.215 56.109 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 -1.461 118.407 119.950 -0.137 0.000 2.558 282 F HA 0.112 4.638 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 -0.318 57.592 58.000 -0.150 0.000 1.451 282 F CB -0.832 38.046 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 0.382 174.978 174.600 -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 0.502 nan 8.310 nan 0.000 0.527 284 G N 2.966 111.753 108.800 -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 -0.759 174.127 174.900 -0.025 0.000 1.246 284 G CA 0.142 45.228 45.100 -0.023 0.000 0.889 284 G HN 0.623 nan 8.290 nan 0.000 0.486 285 D N 0.218 120.607 120.400 -0.020 0.000 2.306 285 D HA 0.207 4.846 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 -0.573 40.225 40.800 -0.003 0.000 0.921 285 D HN 0.567 nan 8.370 nan 0.000 0.269 286 K N -1.107 119.301 120.400 0.013 0.000 2.402 286 K HA -0.308 4.010 4.320 -0.003 0.000 0.294 286 K C 0.123 176.785 176.600 0.103 0.000 1.526 286 K CA 0.629 56.945 56.287 0.048 0.000 0.866 286 K CB -1.812 30.693 32.500 0.008 0.000 0.934 286 K HN 0.589 nan 8.250 nan 0.000 0.920 287 Y N 1.207 121.517 120.300 0.016 0.000 2.721 287 Y HA 0.151 4.699 4.550 -0.003 0.000 0.329 287 Y C 1.062 176.975 175.900 0.023 0.000 1.211 287 Y CA 1.000 59.127 58.100 0.046 0.000 1.512 287 Y CB -0.306 38.235 38.460 0.134 0.000 1.249 287 Y HN 0.680 nan 8.280 nan 0.000 0.549 288 A N 4.327 126.872 122.820 -0.459 0.000 2.748 288 A HA -0.090 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 1.575 53.328 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 2.499 nan 8.150 nan 0.000 0.500 289 G N -3.071 105.654 108.800 -0.124 0.000 2.176 289 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.253 289 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.253 289 G C 0.144 175.006 174.900 -0.064 0.000 0.979 289 G CA 0.413 45.466 45.100 -0.078 0.000 0.641 289 G HN 1.381 nan 8.290 nan 0.000 0.530 290 L N 1.603 122.783 121.223 -0.071 0.000 2.418 290 L HA 0.571 4.909 4.340 -0.003 0.000 0.265 290 L C 1.472 178.285 176.870 -0.094 0.000 1.143 290 L CA -0.075 54.711 54.840 -0.089 0.000 0.809 290 L CB 1.304 43.292 42.059 -0.117 0.000 1.124 290 L HN 0.424 nan 8.230 nan 0.000 0.456 291 S N -0.054 115.571 115.700 -0.124 0.000 2.645 291 S HA 0.105 4.573 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 1.553 64.706 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 1.463 57.626 56.400 -0.396 0.000 0.811 292 E CB -0.376 29.186 29.700 -0.229 0.000 0.746 292 E HN 0.771 nan 8.360 nan 0.000 0.466 293 Q N -0.225 119.411 119.800 -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 2.199 57.936 55.803 -0.110 0.000 0.846 293 Q CB -0.518 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 -0.289 122.250 122.820 -0.469 0.000 1.877 294 A HA -0.154 4.165 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 1.383 52.876 52.037 -0.907 0.000 0.620 294 A CB -0.775 17.684 19.000 -0.902 0.000 0.822 294 A HN 0.419 nan 8.150 nan 0.000 0.443 295 L N -1.291 119.594 121.223 -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 40.585 42.059 -0.679 0.000 0.893 295 L HN 0.516 nan 8.230 nan 0.000 0.432 296 Y N -2.619 117.555 120.300 -0.211 0.000 2.293 296 Y HA -0.244 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 -1.258 37.177 38.460 -0.041 0.000 0.990 296 Y HN 0.167 nan 8.280 nan 0.000 0.537 297 Y N 0.291 120.544 120.300 -0.078 0.000 2.097 297 Y HA -0.270 4.278 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 1.711 59.772 58.100 -0.066 0.000 1.136 297 Y CB -0.594 37.763 38.460 -0.172 0.000 0.975 297 Y HN 0.002 nan 8.280 nan 0.000 0.498 298 I N -0.397 120.160 120.570 -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 1.604 62.846 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 46.008 45.100 -0.059 0.000 0.763 299 G HN 0.524 nan 8.290 nan 0.000 0.554 300 G N 0.244 109.004 108.800 -0.067 0.000 2.402 300 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.216 300 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.216 300 G C 1.784 176.655 174.900 -0.047 0.000 1.162 300 G CA 1.121 46.187 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 1.798 64.104 62.300 0.010 0.000 1.010 301 V CB -0.455 31.406 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 2.573 178.633 176.117 -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 0.293 nan 8.210 nan 0.000 0.413 303 K N 0.545 120.829 120.400 -0.193 0.000 2.103 303 K HA -0.201 4.117 4.320 -0.003 0.000 0.207 303 K C 1.788 178.048 176.600 -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 0.437 nan 8.250 nan 0.000 0.444 304 H N -1.166 117.747 119.070 -0.261 0.000 2.594 304 H HA 0.336 4.891 4.556 -0.003 0.000 0.279 304 H C 1.451 176.693 175.328 -0.144 0.000 1.042 304 H CA 0.448 56.288 56.048 -0.346 0.000 1.177 304 H CB 0.528 29.729 29.762 -0.935 0.000 1.524 304 H HN 0.300 nan 8.280 nan 0.000 0.537 305 A N 2.034 124.848 122.820 -0.010 0.000 1.896 305 A HA -0.281 4.037 4.320 -0.003 0.000 0.220 305 A C 2.288 179.838 177.584 -0.055 0.000 1.206 305 A CA 1.943 53.972 52.037 -0.014 0.000 0.647 305 A CB -0.337 18.595 19.000 -0.113 0.000 0.828 305 A HN 0.305 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 -0.053 4.266 4.320 -0.003 0.000 0.205 306 K C 2.222 178.864 176.600 0.069 0.000 1.049 306 K CA 1.071 57.353 56.287 -0.008 0.000 0.936 306 K CB -0.299 32.194 32.500 -0.011 0.000 0.722 306 K HN 0.504 nan 8.250 nan 0.000 0.446 307 A N 1.261 124.154 122.820 0.122 0.000 1.929 307 A HA -0.062 4.257 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 0.880 53.027 52.037 0.184 0.000 0.628 307 A CB -0.401 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 0.246 120.965 120.570 0.248 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 1.634 63.105 61.300 0.286 0.000 1.363 308 I CB -0.599 37.626 38.000 0.374 0.000 1.051 308 I HN 0.424 nan 8.210 nan 0.000 0.413 309 N N 0.833 119.648 118.700 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 0.264 123.228 122.820 0.240 0.000 2.076 310 A HA -0.079 4.240 4.320 -0.003 0.000 0.220 310 A C 1.903 179.684 177.584 0.327 0.000 1.160 310 A CA 1.153 53.361 52.037 0.285 0.000 0.653 310 A CB -0.275 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 -2.556 118.786 121.223 0.198 0.000 2.467 311 L HA 0.223 4.562 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 -0.061 122.890 122.820 0.219 0.000 2.123 312 A HA 0.063 4.382 4.320 -0.003 0.000 0.214 312 A C 0.407 178.111 177.584 0.201 0.000 1.152 312 A CA 0.701 52.875 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 -0.468 118.343 118.700 0.184 0.000 2.703 313 N HA 0.199 4.938 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 1.563 39.960 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 -0.354 177.065 177.300 0.198 0.000 1.281 314 P CA 0.482 63.731 63.100 0.249 0.000 0.826 314 P CB 0.141 32.011 31.700 0.283 0.000 1.237 315 T N -3.920 110.745 114.554 0.185 0.000 2.885 315 T HA 0.320 4.669 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 -0.092 62.103 62.100 0.158 0.000 1.010 315 T CB 1.292 70.227 68.868 0.112 0.000 1.022 315 T HN -0.070 nan 8.240 nan 0.000 0.466 316 T N -0.064 114.604 114.554 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 1.627 63.864 62.100 0.228 0.000 1.142 316 T CB -0.804 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 0.806 119.599 118.700 0.155 0.000 2.272 317 N HA -0.128 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 1.236 54.362 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 0.448 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 1.283 175.706 174.600 -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 62.625 63.200 -0.351 0.000 0.836 318 S HN 0.489 nan 8.310 nan 0.000 0.466 319 Y N 1.015 121.370 120.300 0.092 0.000 2.561 319 Y HA 0.131 4.679 4.550 -0.003 0.000 0.291 319 Y C 2.051 178.004 175.900 0.089 0.000 1.141 319 Y CA 0.382 58.530 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 0.269 120.779 120.400 0.184 0.000 2.283 320 K HA -0.104 4.214 4.320 -0.003 0.000 0.202 320 K C 2.098 178.782 176.600 0.140 0.000 1.048 320 K CA 0.793 57.183 56.287 0.171 0.000 0.948 320 K CB -0.059 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 0.181 120.739 120.500 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 0.626 56.776 56.100 0.083 0.000 0.974 321 R CB 0.021 30.365 30.300 0.074 0.000 0.871 321 R HN 0.058 nan 8.270 nan 0.000 0.435 322 L N 3.672 124.920 121.223 0.042 0.000 2.533 322 L HA 0.181 4.519 4.340 -0.003 0.000 0.239 322 L C -0.627 176.302 176.870 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 42.507 42.059 0.010 0.000 1.487 322 L HN 0.089 nan 8.230 nan 0.000 0.419 323 V N -1.789 118.180 119.914 0.091 0.000 2.715 323 V HA 0.653 4.772 4.120 -0.003 0.000 0.310 323 V C -1.779 174.355 176.094 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 -3.420 116.523 119.914 0.048 0.000 2.878 330 V HA 0.220 4.338 4.120 -0.003 0.000 0.250 330 V C 1.034 177.137 176.094 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 0.216 nan 8.190 nan 0.000 0.467 331 M N 2.355 121.972 119.600 0.028 0.000 2.364 331 M HA 0.303 4.782 4.480 -0.003 0.000 0.342 331 M C -0.458 175.868 176.300 0.042 0.000 1.601 331 M CA -0.295 55.018 55.300 0.023 0.000 1.156 331 M CB 0.263 32.874 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 0.411 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 0.144 120.437 120.300 -0.011 0.000 2.352 334 Y HA 0.875 5.424 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 -1.088 57.018 58.100 0.010 0.000 1.182 334 Y CB 1.497 39.962 38.460 0.007 0.000 1.216 334 Y HN 0.997 nan 8.280 nan 0.000 0.474 335 S N 0.748 116.565 115.700 0.194 0.000 2.558 335 S HA 0.616 5.085 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 0.941 64.168 63.200 0.046 0.000 1.102 335 S HN 1.308 nan 8.310 nan 0.000 0.454 336 A N 2.940 125.962 122.820 0.336 0.000 2.030 336 A HA 0.275 4.593 4.320 -0.003 0.000 0.215 336 A C 1.828 179.466 177.584 0.089 0.000 1.164 336 A CA 0.643 52.752 52.037 0.120 0.000 0.697 336 A CB -0.250 18.720 19.000 -0.051 0.000 0.827 336 A HN 0.671 nan 8.150 nan 0.000 0.457 337 R N 0.213 120.782 120.500 0.115 0.000 2.041 337 R HA 0.085 4.424 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 0.780 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 2.555 121.275 118.700 0.033 0.000 2.416 338 N HA -0.079 4.660 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 0.169 38.653 38.487 -0.004 0.000 1.441 338 N HN 0.040 nan 8.380 nan 0.000 0.490 339 R N 2.098 122.612 120.500 0.023 0.000 2.878 339 R HA 0.050 4.388 4.340 -0.003 0.000 0.239 339 R C 0.453 176.766 176.300 0.021 0.000 1.515 339 R CA 0.017 56.133 56.100 0.027 0.000 1.210 339 R CB -0.282 30.031 30.300 0.021 0.000 1.209 339 R HN 0.622 nan 8.270 nan 0.000 0.610 340 S N -0.369 115.345 115.700 0.025 0.000 1.946 340 S HA 0.021 4.490 4.470 -0.003 0.000 0.223 340 S C 0.110 174.728 174.600 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 63.166 63.200 0.011 0.000 0.947 340 S HN 0.440 nan 8.310 nan 0.000 0.408 341 A N 2.456 125.295 122.820 0.031 0.000 2.454 341 A HA 0.584 4.902 4.320 -0.003 0.000 0.260 341 A C 1.317 178.942 177.584 0.069 0.000 1.106 341 A CA 0.421 52.486 52.037 0.046 0.000 0.780 341 A CB 0.246 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 2.359 118.121 115.700 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 63.156 63.200 0.322 0.000 0.766 342 S HN 0.525 nan 8.310 nan 0.000 0.528 343 I N 2.886 123.528 120.570 0.119 0.000 2.371 343 I HA 0.398 4.566 4.170 -0.003 0.000 0.282 343 I C 0.157 176.341 176.117 0.111 0.000 1.031 343 I CA -0.367 60.995 61.300 0.103 0.000 1.180 343 I CB 0.887 38.981 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 0.483 4.822 4.340 -0.003 0.000 0.311 344 R C -0.979 175.368 176.300 0.079 0.000 1.004 344 R CA -0.598 55.547 56.100 0.076 0.000 0.902 344 R CB 1.307 31.637 30.300 0.049 0.000 1.073 344 R HN 0.370 nan 8.270 nan 0.000 0.457 345 I N 6.811 127.452 120.570 0.118 0.000 2.287 345 I HA 0.278 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 -3.039 58.311 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 0.040 nan 4.420 nan 0.000 0.267 346 P C -0.004 177.306 177.300 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 0.444 62.731 62.300 -0.023 0.000 1.127 347 V CB 0.248 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 5.078 124.978 119.914 -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 -1.071 121.730 122.820 -0.031 0.000 2.066 349 A HA -0.343 3.975 4.320 -0.003 0.000 0.231 349 A C 1.525 179.093 177.584 -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 0.887 nan 8.150 nan 0.000 0.706 350 S N 0.232 115.918 115.700 -0.024 0.000 2.658 350 S HA 0.344 4.812 4.470 -0.003 0.000 0.249 350 S C -0.188 174.395 174.600 -0.029 0.000 1.363 350 S CA 0.007 58.193 58.200 -0.023 0.000 0.964 350 S CB 0.282 63.469 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 1.173 64.255 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 -2.182 118.192 120.400 -0.044 0.000 2.652 352 K HA 0.426 4.744 4.320 -0.003 0.000 0.169 352 K C 0.742 177.291 176.600 -0.085 0.000 1.238 352 K CA 0.259 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 1.098 123.867 122.820 -0.086 0.000 2.281 353 A HA 0.177 4.496 4.320 -0.003 0.000 0.231 353 A C 0.438 177.957 177.584 -0.107 0.000 1.317 353 A CA -0.121 51.842 52.037 -0.123 0.000 0.959 353 A CB -0.487 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 1.681 122.136 120.500 -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 3.790 124.310 120.500 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 0.089 0.000 0.883 355 R CB 0.606 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 0.147 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 60.648 61.300 0.059 0.000 1.189 356 I CB 1.969 39.985 38.000 0.026 0.000 1.355 356 I HN 0.703 nan 8.210 nan 0.000 0.476 357 E N 4.305 124.471 120.200 -0.058 0.000 2.182 357 E HA 0.405 4.753 4.350 -0.003 0.000 0.258 357 E C -1.621 174.881 176.600 -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 31.559 29.700 -0.429 0.000 1.162 357 E HN 0.619 nan 8.360 nan 0.000 0.419 358 V N 6.349 126.151 119.914 -0.187 0.000 2.368 358 V HA 0.186 4.304 4.120 -0.003 0.000 0.266 358 V C 1.301 177.175 176.094 -0.367 0.000 1.045 358 V CA -0.100 62.039 62.300 -0.270 0.000 0.899 358 V CB 0.906 32.502 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 4.310 4.340 -0.003 0.000 0.208 359 R C 1.735 177.753 176.300 -0.470 0.000 1.036 359 R CA 0.900 56.634 56.100 -0.610 0.000 1.001 359 R CB -0.079 29.967 30.300 -0.422 0.000 0.896 359 R HN 0.863 nan 8.270 nan 0.000 0.464 360 F N 0.669 120.518 119.950 -0.170 0.000 2.456 360 F HA 0.301 4.826 4.527 -0.003 0.000 0.298 360 F C -1.718 174.059 175.800 -0.038 0.000 1.104 360 F CA -1.589 56.356 58.000 -0.091 0.000 1.435 360 F CB -1.672 37.311 39.000 -0.028 0.000 1.078 360 F HN -0.214 nan 8.300 nan 0.000 0.546 361 P HA 0.208 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 -0.067 63.121 63.100 0.146 0.000 0.793 361 P CB 0.697 32.447 31.700 0.083 0.000 1.011 362 D N -2.113 118.365 120.400 0.130 0.000 2.581 362 D HA 0.329 4.968 4.640 -0.003 0.000 0.232 362 D C -2.517 173.864 176.300 0.135 0.000 1.143 362 D CA -2.092 51.991 54.000 0.138 0.000 0.881 362 D CB -0.017 40.857 40.800 0.123 0.000 1.500 362 D HN -0.023 nan 8.370 nan 0.000 0.458 363 P HA -0.116 nan 4.420 nan 0.000 0.221 363 P C 0.987 178.355 177.300 0.113 0.000 1.141 363 P CA 1.664 64.856 63.100 0.153 0.000 0.794 363 P CB 0.047 31.973 31.700 0.377 0.000 0.764 364 A N -0.699 122.207 122.820 0.143 0.000 2.119 364 A HA 0.231 4.550 4.320 -0.003 0.000 0.217 364 A C 1.304 178.940 177.584 0.086 0.000 1.153 364 A CA 0.560 52.672 52.037 0.125 0.000 0.692 364 A CB -1.050 18.030 19.000 0.133 0.000 0.799 364 A HN 0.250 nan 8.150 nan 0.000 0.458 365 A N 0.731 123.587 122.820 0.061 0.000 2.462 365 A HA 0.327 4.646 4.320 -0.003 0.000 0.243 365 A C 0.429 177.995 177.584 -0.030 0.000 1.076 365 A CA -0.402 51.660 52.037 0.042 0.000 0.773 365 A CB -0.100 18.918 19.000 0.029 0.000 1.010 365 A HN 0.368 nan 8.150 nan 0.000 0.493 366 N N 3.398 122.107 118.700 0.015 0.000 2.416 366 N HA 0.071 4.809 4.740 -0.003 0.000 0.265 366 N C -1.430 173.952 175.510 -0.214 0.000 1.195 366 N CA -1.758 51.286 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 0.703 177.354 177.300 -1.083 0.000 1.149 367 P CA 1.316 63.792 63.100 -1.040 0.000 0.817 367 P CB 0.116 31.255 31.700 -0.937 0.000 0.785 368 Y N 0.535 120.615 120.300 -0.368 0.000 2.070 368 Y HA -0.122 4.426 4.550 -0.002 0.000 0.279 368 Y C 2.826 178.636 175.900 -0.149 0.000 1.134 368 Y CA 1.173 59.151 58.100 -0.203 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 -1.177 120.105 121.223 0.097 0.000 2.079 369 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 369 L C 2.685 179.626 176.870 0.117 0.000 1.081 369 L CA 1.252 56.174 54.840 0.137 0.000 0.752 369 L CB -0.878 41.258 42.059 0.129 0.000 0.896 369 L HN 0.468 nan 8.230 nan 0.000 0.433 370 C N 0.158 119.441 119.300 -0.028 0.000 2.436 370 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 1.241 370 C CA 0.449 59.484 59.018 0.029 0.000 1.721 370 C CB -0.780 26.897 27.740 -0.105 0.000 2.043 370 C HN 0.453 nan 8.230 nan 0.000 0.472 371 F N 2.022 121.925 119.950 -0.079 0.000 2.146 371 F HA 0.087 4.613 4.527 -0.003 0.000 0.298 371 F C 2.683 178.486 175.800 0.006 0.000 1.096 371 F CA 0.985 58.815 58.000 -0.283 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 0.459 123.416 122.820 0.228 0.000 1.873 372 A HA -0.153 4.166 4.320 -0.003 0.000 0.218 372 A C 2.527 180.317 177.584 0.344 0.000 1.193 372 A CA 2.518 54.710 52.037 0.258 0.000 0.629 372 A CB -1.377 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 -0.820 122.208 122.820 0.347 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 1.716 53.925 52.037 0.286 0.000 0.627 373 A CB -0.532 18.581 19.000 0.187 0.000 0.818 373 A HN 0.400 nan 8.150 nan 0.000 0.445 374 L N -0.416 121.043 121.223 0.393 0.000 2.042 374 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 374 L C 2.512 179.589 176.870 0.344 0.000 1.076 374 L CA 1.518 56.590 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 -0.249 4.089 4.340 -0.003 0.000 0.210 375 L C 2.613 179.642 176.870 0.265 0.000 1.072 375 L CA 1.533 56.637 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 0.234 nan 8.230 nan 0.000 0.432 376 M N -0.145 119.613 119.600 0.264 0.000 2.108 376 M HA -0.222 4.257 4.480 -0.003 0.000 0.257 376 M C 2.433 178.883 176.300 0.250 0.000 1.071 376 M CA 1.980 57.412 55.300 0.221 0.000 1.093 376 M CB -1.801 30.886 32.600 0.146 0.000 1.345 376 M HN 0.402 nan 8.290 nan 0.000 0.403 377 A N 0.244 123.200 122.820 0.227 0.000 1.877 377 A HA 0.015 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 1.982 53.943 52.037 -0.125 0.000 0.620 377 A CB -1.454 17.459 19.000 -0.144 0.000 0.822 377 A HN 0.512 nan 8.150 nan 0.000 0.443 378 G N -0.192 108.348 108.800 -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 1.051 45.486 45.100 -1.108 0.000 0.771 378 G HN 0.423 nan 8.290 nan 0.000 0.545 379 L N 0.232 121.435 121.223 -0.034 0.000 2.005 379 L HA -0.068 4.271 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 1.647 56.587 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 -0.043 120.419 120.400 0.103 0.000 2.239 380 D HA -0.181 4.457 4.640 -0.003 0.000 0.202 380 D C 2.032 178.373 176.300 0.069 0.000 0.993 380 D CA 1.354 55.413 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 0.254 109.074 108.800 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 0.712 45.829 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 62.987 61.300 0.192 0.000 1.317 382 I CB -0.208 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 0.396 120.843 120.400 0.078 0.000 2.228 383 K HA -0.178 4.140 4.320 -0.003 0.000 0.205 383 K C 0.636 177.237 176.600 0.001 0.000 1.045 383 K CA 1.225 57.545 56.287 0.055 0.000 0.931 383 K CB -0.134 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 0.273 118.947 118.700 -0.043 0.000 2.351 384 N HA -0.023 4.716 4.740 -0.003 0.000 0.254 384 N C -0.495 174.886 175.510 -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 1.300 121.442 120.400 -0.431 0.000 2.975 385 K HA -0.179 4.139 4.320 -0.003 0.000 0.257 385 K C -0.439 175.724 176.600 -0.727 0.000 1.005 385 K CA 0.308 55.983 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 2.998 123.373 120.570 -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 0.170 61.425 61.300 -0.074 0.000 1.588 386 I CB -0.391 37.579 38.000 -0.050 0.000 1.509 386 I HN 0.145 nan 8.210 nan 0.000 0.734 387 H N 8.923 128.061 119.070 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 -1.389 54.830 56.048 0.285 0.000 1.473 387 H CB 1.351 31.272 29.762 0.264 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 0.741 178.146 177.300 0.174 0.000 1.170 388 P CA 2.003 65.048 63.100 -0.092 0.000 0.898 388 P CB 0.792 32.275 31.700 -0.363 0.000 0.787 389 G N -1.119 107.857 108.800 0.294 0.000 2.152 389 G HA2 0.011 3.969 3.960 -0.003 0.000 0.058 389 G HA3 0.011 3.969 3.960 -0.003 0.000 0.058 389 G C -1.458 173.601 174.900 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 4.909 4.350 -0.003 0.000 0.272 390 E C -2.798 173.443 176.600 -0.597 0.000 0.884 390 E CA -1.536 54.731 56.400 -0.221 0.000 0.753 390 E CB 2.298 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 0.164 nan 4.420 nan 0.000 0.271 391 P C -0.305 176.724 177.300 -0.450 0.000 1.233 391 P CA -0.198 62.352 63.100 -0.917 0.000 0.764 391 P CB 0.314 31.332 31.700 -1.136 0.000 0.825 392 M N 3.457 122.857 119.600 -0.332 0.000 2.268 392 M HA 0.135 4.613 4.480 -0.003 0.000 0.349 392 M C 0.349 176.575 176.300 -0.124 0.000 1.485 392 M CA 0.929 56.125 55.300 -0.174 0.000 1.094 392 M CB -0.423 32.108 32.600 -0.114 0.000 1.843 392 M HN 0.364 nan 8.290 nan 0.000 0.460 408 P HA 0.334 nan 4.420 nan 0.000 0.274 408 P C -1.452 175.836 177.300 -0.020 0.000 1.231 408 P CA -0.089 63.000 63.100 -0.018 0.000 0.790 408 P CB 1.214 32.900 31.700 -0.023 0.000 0.951 409 Q N -0.045 119.738 119.800 -0.028 0.000 2.416 409 Q HA 0.453 4.791 4.340 -0.003 0.000 0.279 409 Q C -0.191 175.768 176.000 -0.068 0.000 1.101 409 Q CA -1.374 54.408 55.803 -0.035 0.000 0.830 409 Q CB 2.165 30.894 28.738 -0.016 0.000 1.402 409 Q HN 0.407 nan 8.270 nan 0.000 0.445 410 V N -0.742 119.108 119.914 -0.107 0.000 3.178 410 V HA 0.293 4.411 4.120 -0.003 0.000 0.306 410 V C 0.368 176.432 176.094 -0.050 0.000 1.107 410 V CA -0.570 61.627 62.300 -0.172 0.000 1.195 410 V CB -0.270 31.391 31.823 -0.271 0.000 0.993 410 V HN 0.855 nan 8.190 nan 0.000 0.493 411 A N 2.732 125.544 122.820 -0.014 0.000 2.567 411 A HA 0.421 4.739 4.320 -0.003 0.000 0.240 411 A C 1.495 179.124 177.584 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 1.814 nan 8.150 nan 0.000 0.507 412 G N 1.063 109.852 108.800 -0.018 0.000 2.920 412 G HA2 0.356 4.315 3.960 -0.003 0.000 0.208 412 G HA3 0.356 4.315 3.960 -0.003 0.000 0.208 412 G C 0.489 175.303 174.900 -0.143 0.000 1.159 412 G CA 0.941 46.045 45.100 0.007 0.000 0.784 412 G HN 1.712 nan 8.290 nan 0.000 0.535 413 S N -1.964 113.411 115.700 -0.542 0.000 2.595 413 S HA 0.305 4.773 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 -0.605 57.059 58.200 -0.892 0.000 0.825 413 S CB 1.029 64.022 63.200 -0.345 0.000 1.107 413 S HN 0.052 nan 8.310 nan 0.000 0.461 414 L N 1.547 122.183 121.223 -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 2.480 57.096 54.840 -0.373 0.000 0.752 414 L CB -0.847 41.204 42.059 -0.014 0.000 0.899 414 L HN 1.009 nan 8.230 nan 0.000 0.433 415 E N -0.671 119.428 120.200 -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 1.514 57.860 56.400 -0.091 0.000 0.801 415 E CB -0.105 29.550 29.700 -0.076 0.000 0.743 415 E HN 0.683 nan 8.360 nan 0.000 0.453 416 E N -0.064 120.055 120.200 -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 1.182 57.522 56.400 -0.099 0.000 0.809 416 E CB -0.210 29.412 29.700 -0.129 0.000 0.755 416 E HN 0.319 nan 8.360 nan 0.000 0.449 417 A N 1.129 123.900 122.820 -0.081 0.000 1.892 417 A HA -0.217 4.102 4.320 -0.003 0.000 0.218 417 A C 2.255 179.876 177.584 0.062 0.000 1.188 417 A CA 1.642 53.695 52.037 0.026 0.000 0.631 417 A CB -0.869 18.200 19.000 0.114 0.000 0.822 417 A HN 0.337 nan 8.150 nan 0.000 0.447 418 L N -0.482 120.772 121.223 0.051 0.000 2.017 418 L HA -0.224 4.114 4.340 -0.003 0.000 0.208 418 L C 2.418 179.317 176.870 0.049 0.000 1.073 418 L CA 1.382 56.266 54.840 0.073 0.000 0.745 418 L CB -0.814 41.275 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 4.544 4.740 -0.003 0.000 0.191 419 N C 1.885 177.411 175.510 0.027 0.000 1.031 419 N CA 1.716 54.777 53.050 0.017 0.000 0.852 419 N CB -0.407 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 1.201 124.039 122.820 0.030 0.000 1.883 420 A HA -0.117 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 1.194 53.259 52.037 0.046 0.000 0.624 420 A CB -0.851 18.174 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 -0.194 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 -1.014 119.407 120.400 0.035 0.000 2.158 422 D HA -0.237 4.401 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 1.867 55.882 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 4.419 4.340 -0.003 0.000 0.207 423 L C 1.293 178.203 176.870 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 0.170 120.634 120.400 0.106 0.000 2.538 424 D HA -0.023 4.616 4.640 -0.003 0.000 0.234 424 D C 1.803 178.236 176.300 0.223 0.000 1.191 424 D CA 0.006 54.130 54.000 0.206 0.000 0.828 424 D CB 0.126 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 0.065 120.597 120.500 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 1.116 57.160 56.100 -0.093 0.000 0.982 425 R CB 0.248 30.512 30.300 -0.059 0.000 0.868 425 R HN 0.029 nan 8.270 nan 0.000 0.453 426 E N 0.226 120.424 120.200 -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 29.274 29.700 0.077 0.000 0.750 426 E HN 0.523 nan 8.360 nan 0.000 0.448 427 F N -0.628 119.236 119.950 -0.142 0.000 2.269 427 F HA -0.083 4.443 4.527 -0.002 0.000 0.301 427 F C 1.539 177.208 175.800 -0.218 0.000 1.082 427 F CA 0.613 58.480 58.000 -0.221 0.000 1.360 427 F CB -0.471 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 1.144 121.671 121.223 -1.160 0.000 2.109 428 L HA -0.044 4.295 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 1.438 55.767 54.840 -0.853 0.000 0.760 428 L CB -1.467 39.869 42.059 -1.204 0.000 0.910 428 L HN 0.253 nan 8.230 nan 0.000 0.437 429 K N 0.092 120.346 120.400 -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 1.441 124.151 122.820 -0.183 0.000 2.573 430 A HA 0.253 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 0.792 52.689 52.037 -0.234 0.000 0.767 430 A CB -0.812 17.993 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 4.069 3.960 -0.003 0.000 0.263 431 G HA3 0.110 4.069 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 1.131 46.318 45.100 0.144 0.000 0.749 431 G HN 2.855 nan 8.290 nan 0.000 0.512 432 G N -2.805 105.977 108.800 -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 0.513 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 1.621 121.472 119.914 -0.105 0.000 2.458 433 V HA 0.426 4.544 4.120 -0.003 0.000 0.287 433 V C 0.888 176.930 176.094 -0.088 0.000 1.009 433 V CA 0.983 63.190 62.300 -0.155 0.000 1.091 433 V CB -1.162 30.572 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 -0.002 0.000 0.464 434 F C 0.761 176.473 175.800 -0.147 0.000 1.225 434 F CA 0.756 58.660 58.000 -0.161 0.000 1.505 434 F CB -1.390 37.485 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 4.655 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 -0.311 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 0.471 nan 8.240 nan 0.000 0.528 436 D N 0.820 121.217 120.400 -0.005 0.000 2.123 436 D HA -0.113 4.526 4.640 -0.003 0.000 0.196 436 D C 1.904 178.209 176.300 0.009 0.000 0.992 436 D CA 1.549 55.547 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 2.080 178.693 176.600 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 -0.213 4.106 4.320 -0.003 0.000 0.217 438 A C 2.317 179.984 177.584 0.137 0.000 1.191 438 A CA 1.596 53.663 52.037 0.049 0.000 0.623 438 A CB -0.822 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 -0.184 120.450 120.570 0.106 0.000 2.179 439 I HA -0.250 3.918 4.170 -0.003 0.000 0.242 439 I C 1.959 178.148 176.117 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 0.301 nan 8.210 nan 0.000 0.409 440 D N 1.170 121.620 120.400 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 1.669 55.717 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 0.056 122.949 122.820 0.122 0.000 1.930 441 A HA -0.194 4.125 4.320 -0.003 0.000 0.217 441 A C 2.156 179.834 177.584 0.157 0.000 1.175 441 A CA 1.059 53.175 52.037 0.132 0.000 0.627 441 A CB -0.919 18.173 19.000 0.153 0.000 0.815 441 A HN 0.292 nan 8.150 nan 0.000 0.443 442 Y N 0.653 121.006 120.300 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 0.101 0.000 0.975 442 Y HN 0.260 nan 8.280 nan 0.000 0.492 443 I N 0.152 120.834 120.570 0.187 0.000 2.194 443 I HA -0.402 3.766 4.170 -0.003 0.000 0.246 443 I C 2.676 178.783 176.117 -0.018 0.000 1.093 443 I CA 1.279 62.620 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 1.141 123.966 122.820 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 53.696 52.037 -0.000 0.000 0.631 444 A CB -0.922 18.094 19.000 0.027 0.000 0.822 444 A HN 0.382 nan 8.150 nan 0.000 0.447 445 L N -1.738 119.443 121.223 -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 1.767 56.547 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 -0.177 120.173 120.500 -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 1.203 57.191 56.100 -0.187 0.000 0.984 446 R CB -0.457 29.683 30.300 -0.267 0.000 0.869 446 R HN 0.229 nan 8.270 nan 0.000 0.455 447 R N -0.313 120.152 120.500 -0.059 0.000 2.073 447 R HA -0.074 4.265 4.340 -0.003 0.000 0.229 447 R C 2.025 178.314 176.300 -0.018 0.000 1.120 447 R CA 1.478 57.563 56.100 -0.026 0.000 0.967 447 R CB -0.131 30.160 30.300 -0.015 0.000 0.862 447 R HN 0.277 nan 8.270 nan 0.000 0.436 448 E N 0.476 120.664 120.200 -0.020 0.000 2.097 448 E HA -0.251 4.097 4.350 -0.003 0.000 0.196 448 E C 1.536 178.132 176.600 -0.008 0.000 1.000 448 E CA 1.628 58.022 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 0.105 120.296 120.200 -0.015 0.000 2.028 449 E HA -0.206 4.143 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 1.302 57.698 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 0.837 121.238 120.400 0.003 0.000 2.123 450 D HA -0.195 4.444 4.640 -0.003 0.000 0.196 450 D C 1.524 177.829 176.300 0.008 0.000 0.992 450 D CA 1.460 55.466 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 -0.466 119.936 120.400 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 0.816 54.820 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 0.524 121.031 120.500 0.011 0.000 2.091 452 R HA -0.119 4.220 4.340 -0.003 0.000 0.238 452 R C 2.107 178.418 176.300 0.018 0.000 1.136 452 R CA 1.139 57.248 56.100 0.014 0.000 0.959 452 R CB -0.282 30.023 30.300 0.010 0.000 0.856 452 R HN 0.030 nan 8.270 nan 0.000 0.437 453 V N 0.627 120.552 119.914 0.019 0.000 2.427 453 V HA -0.184 3.935 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 2.047 64.364 62.300 0.028 0.000 1.048 453 V CB -0.605 31.239 31.823 0.035 0.000 0.666 453 V HN 0.376 nan 8.190 nan 0.000 0.456 454 R N -0.401 120.118 120.500 0.032 0.000 2.090 454 R HA -0.021 4.317 4.340 -0.003 0.000 0.228 454 R C 2.142 178.462 176.300 0.034 0.000 1.110 454 R CA 1.377 57.496 56.100 0.031 0.000 0.973 454 R CB -0.095 30.215 30.300 0.017 0.000 0.869 454 R HN 0.440 nan 8.270 nan 0.000 0.440 455 M N -0.615 119.003 119.600 0.030 0.000 2.509 455 M HA 0.070 4.549 4.480 -0.003 0.000 0.250 455 M C 0.075 176.402 176.300 0.044 0.000 1.132 455 M CA 0.459 55.778 55.300 0.031 0.000 1.080 455 M CB 0.748 33.362 32.600 0.024 0.000 1.408 455 M HN -0.137 nan 8.290 nan 0.000 0.484 456 T N 4.107 118.691 114.554 0.050 0.000 2.728 456 T HA 0.266 4.614 4.350 -0.003 0.000 0.296 456 T C -2.160 172.597 174.700 0.095 0.000 0.940 456 T CA -1.075 61.062 62.100 0.063 0.000 1.013 456 T CB 0.605 69.499 68.868 0.043 0.000 0.912 456 T HN 0.128 nan 8.240 nan 0.000 0.484 457 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 -0.074 63.144 63.100 0.196 0.000 0.763 457 P CB 0.362 32.209 31.700 0.246 0.000 0.810 458 H N 4.990 124.153 119.070 0.156 0.000 2.548 458 H HA 0.141 4.696 4.556 -0.003 0.000 0.331 458 H C -1.101 174.358 175.328 0.218 0.000 1.093 458 H CA -1.579 54.549 56.048 0.134 0.000 1.367 458 H CB 1.024 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 1.573 179.097 177.300 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 -1.671 118.460 119.914 0.361 0.000 3.026 460 V HA -0.188 3.931 4.120 -0.003 0.000 0.265 460 V C 1.997 178.069 176.094 -0.036 0.000 1.121 460 V CA 1.602 63.924 62.300 0.037 0.000 1.142 460 V CB -1.549 30.166 31.823 -0.180 0.000 0.730 460 V HN 0.083 nan 8.190 nan 0.000 0.503 461 E N 0.093 120.327 120.200 0.056 0.000 2.106 461 E HA -0.117 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 1.605 57.995 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 0.714 nan 8.360 nan 0.000 0.458 462 F N 1.430 121.429 119.950 0.080 0.000 2.186 462 F HA -0.131 4.394 4.527 -0.003 0.000 0.299 462 F C 2.399 178.221 175.800 0.038 0.000 1.090 462 F CA 1.119 59.179 58.000 0.100 0.000 1.307 462 F CB -0.122 38.903 39.000 0.041 0.000 1.019 462 F HN 0.010 nan 8.300 nan 0.000 0.489 463 E N 0.028 120.303 120.200 0.126 0.000 2.077 463 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 463 E C 2.059 178.605 176.600 -0.090 0.000 0.989 463 E CA 1.003 57.409 56.400 0.010 0.000 0.800 463 E CB -0.062 29.620 29.700 -0.030 0.000 0.746 463 E HN 0.200 nan 8.360 nan 0.000 0.452 464 L N -0.609 120.453 121.223 -0.267 0.000 2.095 464 L HA -0.089 4.250 4.340 -0.003 0.000 0.204 464 L C 1.248 177.818 176.870 -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 -1.111 0.000 0.914 464 L HN 0.249 nan 8.230 nan 0.000 0.439 465 Y N -4.356 115.930 120.300 -0.024 0.000 2.527 465 Y HA 0.116 4.665 4.550 -0.003 0.000 0.247 465 Y C 1.746 177.624 175.900 -0.036 0.000 1.138 465 Y CA -1.142 56.924 58.100 -0.056 0.000 1.228 465 Y CB -0.832 37.556 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 4.383 4.550 -0.003 0.000 0.288 466 Y C 1.862 177.795 175.900 0.055 0.000 1.146 466 Y CA 1.774 59.907 58.100 0.054 0.000 1.164 466 Y CB -0.040 38.506 38.460 0.143 0.000 0.982 466 Y HN -0.090 nan 8.280 nan 0.000 0.515 467 S N -0.091 115.668 115.700 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 62.526 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 -0.030 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