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_I 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 1.269 123.817 122.820 -0.453 0.000 1.884 2 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 2 A C 1.959 179.286 177.584 -0.429 0.000 1.197 2 A CA 2.638 54.136 52.037 -0.898 0.000 0.637 2 A CB -1.543 17.017 19.000 -0.734 0.000 0.827 2 A HN 1.035 nan 8.150 nan 0.000 0.450 3 E N -0.680 119.402 120.200 -0.197 0.000 2.108 3 E HA -0.270 4.078 4.350 -0.002 0.000 0.203 3 E C 1.907 178.500 176.600 -0.011 0.000 1.022 3 E CA 1.926 58.286 56.400 -0.068 0.000 0.823 3 E CB -0.527 29.152 29.700 -0.035 0.000 0.744 3 E HN 0.823 nan 8.360 nan 0.000 0.456 4 H N -0.719 118.296 119.070 -0.091 0.000 2.353 4 H HA -0.075 4.480 4.556 -0.003 0.000 0.300 4 H C 2.014 177.335 175.328 -0.012 0.000 1.090 4 H CA 1.720 57.743 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 1.427 121.257 119.914 -0.141 0.000 2.295 5 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 5 V C 2.985 179.074 176.094 -0.008 0.000 1.049 5 V CA 1.618 63.865 62.300 -0.088 0.000 1.024 5 V CB -0.641 31.236 31.823 0.089 0.000 0.648 5 V HN 0.324 nan 8.190 nan 0.000 0.447 6 L N 0.495 121.727 121.223 0.016 0.000 2.127 6 L HA -0.213 4.126 4.340 -0.002 0.000 0.211 6 L C 2.777 179.659 176.870 0.020 0.000 1.089 6 L CA 2.200 57.075 54.840 0.058 0.000 0.757 6 L CB -0.864 41.229 42.059 0.057 0.000 0.899 6 L HN 0.652 nan 8.230 nan 0.000 0.434 7 T N -3.314 111.230 114.554 -0.016 0.000 2.770 7 T HA -0.179 4.170 4.350 -0.002 0.000 0.263 7 T C 1.857 176.549 174.700 -0.013 0.000 1.039 7 T CA 0.873 62.967 62.100 -0.011 0.000 1.142 7 T CB -0.298 68.570 68.868 0.000 0.000 0.868 7 T HN 0.159 nan 8.240 nan 0.000 0.435 8 M N 0.375 119.945 119.600 -0.049 0.000 2.143 8 M HA -0.067 4.412 4.480 -0.002 0.000 0.258 8 M C 2.203 178.588 176.300 0.141 0.000 1.071 8 M CA 1.379 56.723 55.300 0.074 0.000 1.088 8 M CB -0.732 31.857 32.600 -0.018 0.000 1.360 8 M HN 0.219 nan 8.290 nan 0.000 0.404 9 L N 0.544 121.807 121.223 0.066 0.000 2.013 9 L HA -0.246 4.092 4.340 -0.002 0.000 0.212 9 L C 1.874 178.774 176.870 0.049 0.000 1.073 9 L CA 2.083 56.960 54.840 0.062 0.000 0.753 9 L CB -1.268 40.823 42.059 0.054 0.000 0.890 9 L HN 0.339 nan 8.230 nan 0.000 0.432 10 N N -1.301 117.415 118.700 0.027 0.000 2.207 10 N HA -0.129 4.610 4.740 -0.002 0.000 0.182 10 N C 1.727 177.222 175.510 -0.024 0.000 1.020 10 N CA 0.630 53.682 53.050 0.004 0.000 0.858 10 N CB -0.104 38.382 38.487 -0.002 0.000 0.991 10 N HN 0.296 nan 8.380 nan 0.000 0.427 11 E N -0.028 120.141 120.200 -0.053 0.000 2.333 11 E HA -0.159 4.189 4.350 -0.002 0.000 0.198 11 E C 0.269 176.621 176.600 -0.414 0.000 1.007 11 E CA 0.916 57.203 56.400 -0.188 0.000 0.845 11 E CB 0.120 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 -0.717 118.349 119.070 -0.008 0.000 3.078 12 H HA 0.154 4.709 4.556 -0.003 0.000 0.263 12 H C -0.307 175.022 175.328 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 1.086 121.326 120.200 0.066 0.000 2.294 13 E HA -0.150 4.198 4.350 -0.002 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 1.053 121.002 119.914 0.059 0.000 2.458 14 V HA -0.124 3.994 4.120 -0.002 0.000 0.287 14 V C 1.555 177.626 176.094 -0.038 0.000 1.009 14 V CA 1.141 63.467 62.300 0.044 0.000 1.091 14 V CB 0.930 32.786 31.823 0.054 0.000 0.960 14 V HN 0.293 nan 8.190 nan 0.000 0.476 15 K N 3.642 124.001 120.400 -0.069 0.000 2.243 15 K HA 0.202 4.520 4.320 -0.002 0.000 0.201 15 K C -0.242 175.909 176.600 -0.748 0.000 1.051 15 K CA 0.934 57.010 56.287 -0.353 0.000 0.970 15 K CB 0.245 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 -0.959 118.992 119.950 0.001 0.000 2.613 16 F HA 0.358 4.883 4.527 -0.003 0.000 0.310 16 F C -0.680 175.123 175.800 0.004 0.000 1.085 16 F CA -1.226 56.762 58.000 -0.020 0.000 0.945 16 F CB 1.572 40.578 39.000 0.009 0.000 1.298 16 F HN -0.483 nan 8.300 nan 0.000 0.455 17 V N 1.152 121.169 119.914 0.171 0.000 2.448 17 V HA 0.327 4.445 4.120 -0.002 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 1.796 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 4.278 124.782 120.400 0.172 0.000 2.443 18 D HA 0.378 5.017 4.640 -0.002 0.000 0.221 18 D C -0.544 175.848 176.300 0.154 0.000 1.097 18 D CA -0.359 53.760 54.000 0.198 0.000 0.865 18 D CB 0.892 41.879 40.800 0.311 0.000 1.034 18 D HN 0.133 nan 8.370 nan 0.000 0.511 19 L N 4.259 125.561 121.223 0.133 0.000 2.369 19 L HA 0.312 4.651 4.340 -0.002 0.000 0.279 19 L C 0.731 177.700 176.870 0.164 0.000 1.108 19 L CA 0.408 55.335 54.840 0.145 0.000 0.852 19 L CB 0.118 42.253 42.059 0.127 0.000 1.169 19 L HN 0.299 nan 8.230 nan 0.000 0.452 20 R N 4.341 124.935 120.500 0.157 0.000 2.711 20 R HA 0.765 5.104 4.340 -0.002 0.000 0.284 20 R C -0.997 175.442 176.300 0.232 0.000 0.968 20 R CA -0.621 55.554 56.100 0.126 0.000 0.924 20 R CB 2.209 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 -2.254 117.699 119.950 0.006 0.000 2.662 21 F HA 0.551 5.076 4.527 -0.002 0.000 0.312 21 F C -0.904 174.933 175.800 0.063 0.000 1.113 21 F CA -1.061 56.956 58.000 0.028 0.000 0.951 21 F CB 1.409 40.431 39.000 0.035 0.000 1.344 21 F HN 0.161 nan 8.300 nan 0.000 0.462 22 T N 1.527 116.229 114.554 0.246 0.000 2.859 22 T HA 0.427 4.776 4.350 -0.002 0.000 0.281 22 T C -0.718 174.141 174.700 0.264 0.000 1.005 22 T CA -0.469 61.730 62.100 0.166 0.000 1.025 22 T CB 1.290 70.315 68.868 0.262 0.000 0.977 22 T HN 0.766 nan 8.240 nan 0.000 0.458 23 D N 0.960 121.421 120.400 0.102 0.000 2.511 23 D HA 0.215 4.854 4.640 -0.002 0.000 0.276 23 D C 1.178 177.590 176.300 0.188 0.000 1.220 23 D CA -0.539 53.489 54.000 0.047 0.000 1.077 23 D CB -0.188 40.465 40.800 -0.245 0.000 1.126 23 D HN 0.337 nan 8.370 nan 0.000 0.583 24 T N -0.442 114.230 114.554 0.196 0.000 2.746 24 T HA -0.127 4.221 4.350 -0.002 0.000 0.267 24 T C 1.625 176.482 174.700 0.261 0.000 1.039 24 T CA 1.410 63.695 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 0.403 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 -0.002 0.000 0.202 25 K C 1.684 178.360 176.600 0.127 0.000 1.047 25 K CA 0.769 57.127 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 1.101 109.975 108.800 0.124 0.000 2.184 26 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.206 26 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.206 26 G C -0.198 174.745 174.900 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 0.468 4.786 4.320 -0.002 0.000 0.286 27 K C 0.423 176.998 176.600 -0.042 0.000 1.050 27 K CA -0.373 55.919 56.287 0.009 0.000 0.956 27 K CB 0.585 33.079 32.500 -0.011 0.000 0.990 27 K HN 0.324 nan 8.250 nan 0.000 0.475 28 E N 3.676 123.857 120.200 -0.032 0.000 2.351 28 E HA -0.035 4.314 4.350 -0.002 0.000 0.266 28 E C -0.482 176.006 176.600 -0.186 0.000 1.031 28 E CA -0.227 56.113 56.400 -0.099 0.000 0.911 28 E CB 0.485 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 2.840 122.401 119.800 -0.398 0.000 2.193 29 Q HA 0.322 4.660 4.340 -0.002 0.000 0.246 29 Q C -0.176 175.594 176.000 -0.383 0.000 0.959 29 Q CA -0.530 54.948 55.803 -0.542 0.000 0.904 29 Q CB 1.643 29.632 28.738 -1.249 0.000 1.238 29 Q HN 0.675 nan 8.270 nan 0.000 0.469 30 H N -2.263 116.595 119.070 -0.352 0.000 3.064 30 H HA 0.685 5.240 4.556 -0.002 0.000 0.352 30 H C -1.765 173.530 175.328 -0.055 0.000 1.260 30 H CA -0.899 55.056 56.048 -0.154 0.000 1.160 30 H CB 0.765 30.489 29.762 -0.064 0.000 1.879 30 H HN 0.390 nan 8.280 nan 0.000 0.544 31 V N 1.737 121.551 119.914 -0.168 0.000 2.925 31 V HA 0.624 4.742 4.120 -0.002 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 -0.205 0.000 0.954 31 V CB 2.319 34.112 31.823 -0.050 0.000 1.022 31 V HN 1.083 nan 8.190 nan 0.000 0.427 32 T N 7.131 121.607 114.554 -0.131 0.000 2.807 32 T HA 0.669 5.018 4.350 -0.002 0.000 0.279 32 T C -0.701 173.988 174.700 -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 70.129 68.868 -0.128 0.000 0.950 32 T HN 0.476 nan 8.240 nan 0.000 0.441 33 I N 4.423 124.999 120.570 0.011 0.000 2.493 33 I HA 0.430 4.599 4.170 -0.002 0.000 0.298 33 I C -2.369 173.756 176.117 0.014 0.000 0.998 33 I CA -2.638 58.632 61.300 -0.050 0.000 1.137 33 I CB 1.861 39.748 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 0.046 177.074 177.300 -0.454 0.000 1.204 34 P CA -0.091 62.769 63.100 -0.401 0.000 0.768 34 P CB 0.784 32.026 31.700 -0.763 0.000 0.842 35 A N 3.823 126.417 122.820 -0.378 0.000 1.958 35 A HA -0.253 4.066 4.320 -0.002 0.000 0.221 35 A C 1.625 179.111 177.584 -0.162 0.000 1.178 35 A CA 2.195 54.101 52.037 -0.218 0.000 0.642 35 A CB -1.835 17.077 19.000 -0.146 0.000 0.816 35 A HN 0.804 nan 8.150 nan 0.000 0.453 36 H N -0.865 118.122 119.070 -0.139 0.000 2.567 36 H HA 0.084 4.639 4.556 -0.002 0.000 0.281 36 H C 1.061 176.325 175.328 -0.107 0.000 1.055 36 H CA 1.268 57.254 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 0.168 119.906 119.800 -0.104 0.000 2.217 37 Q HA 0.242 4.580 4.340 -0.002 0.000 0.217 37 Q C -0.159 175.672 176.000 -0.283 0.000 0.844 37 Q CA -0.024 55.703 55.803 -0.126 0.000 0.957 37 Q CB 1.462 30.071 28.738 -0.215 0.000 1.127 37 Q HN 0.334 nan 8.270 nan 0.000 0.503 38 V N 4.245 123.985 119.914 -0.290 0.000 2.385 38 V HA 0.292 4.410 4.120 -0.002 0.000 0.269 38 V C 0.046 176.172 176.094 0.053 0.000 1.043 38 V CA -0.190 61.940 62.300 -0.283 0.000 0.906 38 V CB 0.281 31.977 31.823 -0.211 0.000 0.995 38 V HN 0.366 nan 8.190 nan 0.000 0.467 39 N N 3.262 122.063 118.700 0.169 0.000 2.961 39 N HA 0.486 5.224 4.740 -0.002 0.000 0.245 39 N C 0.775 176.474 175.510 0.314 0.000 1.404 39 N CA -0.376 52.810 53.050 0.227 0.000 0.880 39 N CB 1.902 40.466 38.487 0.128 0.000 1.461 39 N HN 0.418 nan 8.380 nan 0.000 0.510 40 A N 1.466 124.450 122.820 0.273 0.000 1.827 40 A HA -0.428 3.890 4.320 -0.002 0.000 0.262 40 A C 1.759 179.478 177.584 0.225 0.000 2.408 40 A CA 2.984 55.166 52.037 0.242 0.000 0.827 40 A CB -1.746 17.337 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 4.063 4.350 -0.002 0.000 0.208 41 E C 1.738 178.419 176.600 0.135 0.000 1.035 41 E CA 1.678 58.154 56.400 0.126 0.000 0.838 41 E CB -0.479 29.286 29.700 0.107 0.000 0.748 41 E HN 0.743 nan 8.360 nan 0.000 0.459 42 F N 1.105 121.043 119.950 -0.020 0.000 2.026 42 F HA -0.199 4.326 4.527 -0.003 0.000 0.296 42 F C 1.904 177.604 175.800 -0.168 0.000 1.133 42 F CA 1.475 59.384 58.000 -0.151 0.000 1.188 42 F CB -0.628 38.197 39.000 -0.292 0.000 0.968 42 F HN -0.101 nan 8.300 nan 0.000 0.476 43 F N 0.664 120.480 119.950 -0.222 0.000 2.494 43 F HA -0.084 4.441 4.527 -0.002 0.000 0.298 43 F C 2.405 178.104 175.800 -0.168 0.000 1.106 43 F CA 1.329 59.150 58.000 -0.298 0.000 1.452 43 F CB -0.728 38.204 39.000 -0.114 0.000 1.085 43 F HN 0.198 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 -0.002 0.000 0.190 44 E C 1.175 177.769 176.600 -0.010 0.000 0.967 44 E CA 0.735 57.159 56.400 0.039 0.000 0.816 44 E CB 0.117 29.855 29.700 0.063 0.000 0.784 44 E HN 0.117 nan 8.360 nan 0.000 0.456 45 E N -0.310 119.880 120.200 -0.016 0.000 2.501 45 E HA 0.206 4.555 4.350 -0.002 0.000 0.200 45 E C 0.009 176.583 176.600 -0.044 0.000 1.016 45 E CA 0.397 56.784 56.400 -0.021 0.000 0.921 45 E CB 0.913 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 1.108 109.835 108.800 -0.121 0.000 2.682 46 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.256 46 G HA3 -0.278 3.681 3.960 -0.002 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 -0.057 120.371 120.400 0.046 0.000 2.397 47 K HA 0.454 4.772 4.320 -0.002 0.000 0.253 47 K C 0.313 176.975 176.600 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 3.636 123.299 119.600 0.105 0.000 2.238 48 M HA 0.284 4.762 4.480 -0.002 0.000 0.347 48 M C 0.067 176.503 176.300 0.226 0.000 1.173 48 M CA -0.106 55.269 55.300 0.126 0.000 1.147 48 M CB -0.614 32.019 32.600 0.055 0.000 1.547 48 M HN 0.501 nan 8.290 nan 0.000 0.455 49 F N -0.067 119.858 119.950 -0.041 0.000 2.643 49 F HA 0.539 5.065 4.527 -0.002 0.000 0.314 49 F C -0.833 174.959 175.800 -0.014 0.000 1.096 49 F CA -2.127 55.864 58.000 -0.015 0.000 0.953 49 F CB 0.735 39.736 39.000 0.003 0.000 1.345 49 F HN 0.481 nan 8.300 nan 0.000 0.468 50 D N 1.114 121.442 120.400 -0.121 0.000 2.402 50 D HA 0.346 4.985 4.640 -0.002 0.000 0.235 50 D C 1.337 177.360 176.300 -0.463 0.000 1.226 50 D CA 0.436 54.270 54.000 -0.276 0.000 0.918 50 D CB 0.960 41.715 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 -0.912 0.000 2.470 51 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.220 51 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.220 51 G C 1.573 176.438 174.900 -0.059 0.000 1.121 51 G CA 0.767 45.500 45.100 -0.613 0.000 0.766 51 G HN 0.527 nan 8.290 nan 0.000 0.553 52 S N 1.534 117.176 115.700 -0.096 0.000 2.372 52 S HA -0.228 4.240 4.470 -0.002 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 -0.518 62.665 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 4.773 4.470 -0.002 0.000 0.219 53 S C 0.486 175.107 174.600 0.034 0.000 0.960 53 S CA -0.479 57.746 58.200 0.041 0.000 0.925 53 S CB -0.462 62.761 63.200 0.039 0.000 0.775 53 S HN 0.421 nan 8.310 nan 0.000 0.525 54 I N 3.102 123.697 120.570 0.043 0.000 2.416 54 I HA 0.281 4.450 4.170 -0.002 0.000 0.288 54 I C 1.207 177.234 176.117 -0.151 0.000 1.051 54 I CA -0.455 60.778 61.300 -0.112 0.000 1.375 54 I CB 0.007 37.820 38.000 -0.312 0.000 1.407 54 I HN 0.269 nan 8.210 nan 0.000 0.516 55 G N 4.331 113.029 108.800 -0.169 0.000 2.195 55 G HA2 0.298 4.257 3.960 -0.002 0.000 0.264 55 G HA3 0.298 4.257 3.960 -0.002 0.000 0.264 55 G C 0.972 175.825 174.900 -0.079 0.000 1.148 55 G CA 0.389 45.431 45.100 -0.095 0.000 1.023 55 G HN 1.247 nan 8.290 nan 0.000 0.429 56 G N 1.026 109.870 108.800 0.075 0.000 2.132 56 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.234 56 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.234 56 G C 0.148 175.359 174.900 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 0.878 120.239 119.600 -0.399 0.000 2.667 65 M HA 0.593 5.071 4.480 -0.002 0.000 0.286 65 M C -1.338 174.915 176.300 -0.077 0.000 1.270 65 M CA -1.187 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 2.656 122.558 119.914 -0.019 0.000 2.448 66 V HA 0.489 4.608 4.120 -0.002 0.000 0.295 66 V C -1.001 175.108 176.094 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 0.705 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 -0.002 0.000 0.284 67 L C 0.018 176.808 176.870 -0.134 0.000 1.089 67 L CA -0.006 54.739 54.840 -0.159 0.000 0.836 67 L CB 1.028 42.939 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 4.830 4.480 -0.002 0.000 0.350 68 M C -2.276 173.928 176.300 -0.161 0.000 1.143 68 M CA -2.592 52.615 55.300 -0.156 0.000 1.064 68 M CB 0.782 33.320 32.600 -0.104 0.000 1.429 68 M HN 0.103 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 0.145 63.125 63.100 -0.200 0.000 0.763 69 P CB 0.334 31.672 31.700 -0.602 0.000 0.790 70 D N 3.280 123.710 120.400 0.049 0.000 2.441 70 D HA 0.257 4.895 4.640 -0.002 0.000 0.221 70 D C 1.301 177.681 176.300 0.134 0.000 1.156 70 D CA -0.635 53.411 54.000 0.078 0.000 0.896 70 D CB 0.482 41.316 40.800 0.056 0.000 1.028 70 D HN 0.268 nan 8.370 nan 0.000 0.509 71 A N 2.944 125.869 122.820 0.175 0.000 2.186 71 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 71 A C 2.091 179.744 177.584 0.115 0.000 1.159 71 A CA 1.585 53.726 52.037 0.173 0.000 0.680 71 A CB -0.457 18.528 19.000 -0.025 0.000 0.787 71 A HN 0.587 nan 8.150 nan 0.000 0.467 72 S N -0.286 115.463 115.700 0.082 0.000 2.428 72 S HA -0.137 4.332 4.470 -0.002 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 -0.002 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 -0.528 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 1.600 124.489 122.820 0.115 0.000 2.491 74 A HA 0.553 4.871 4.320 -0.002 0.000 0.261 74 A C 0.082 177.696 177.584 0.050 0.000 1.101 74 A CA -0.432 51.662 52.037 0.095 0.000 0.772 74 A CB -0.170 18.894 19.000 0.106 0.000 1.043 74 A HN 0.540 nan 8.150 nan 0.000 0.501 75 V N 3.091 123.012 119.914 0.012 0.000 2.789 75 V HA 0.447 4.565 4.120 -0.002 0.000 0.311 75 V C -0.193 175.854 176.094 -0.078 0.000 1.073 75 V CA -0.826 61.454 62.300 -0.033 0.000 0.921 75 V CB 1.632 33.434 31.823 -0.034 0.000 1.009 75 V HN 0.762 nan 8.190 nan 0.000 0.426 76 I N 2.479 122.967 120.570 -0.136 0.000 2.441 76 I HA 0.199 4.367 4.170 -0.002 0.000 0.287 76 I C 0.567 176.591 176.117 -0.155 0.000 1.049 76 I CA 0.433 61.636 61.300 -0.162 0.000 1.381 76 I CB 0.681 38.516 38.000 -0.275 0.000 1.409 76 I HN 0.759 nan 8.210 nan 0.000 0.523 77 D N 9.332 129.637 120.400 -0.159 0.000 2.358 77 D HA 0.083 4.722 4.640 -0.002 0.000 0.258 77 D C -1.632 174.493 176.300 -0.292 0.000 1.223 77 D CA -1.150 52.699 54.000 -0.252 0.000 0.886 77 D CB 1.387 41.913 40.800 -0.456 0.000 1.120 77 D HN 0.345 nan 8.370 nan 0.000 0.482 78 P HA -0.022 nan 4.420 nan 0.000 0.242 78 P C 0.509 177.436 177.300 -0.621 0.000 1.197 78 P CA 0.490 63.212 63.100 -0.630 0.000 0.765 78 P CB 0.096 31.278 31.700 -0.863 0.000 0.936 79 F N -2.174 117.728 119.950 -0.080 0.000 2.619 79 F HA 0.252 4.778 4.527 -0.003 0.000 0.281 79 F C 1.289 177.185 175.800 0.160 0.000 1.065 79 F CA -0.620 57.376 58.000 -0.006 0.000 1.304 79 F CB -0.814 38.148 39.000 -0.063 0.000 1.059 79 F HN -0.334 nan 8.300 nan 0.000 0.648 80 F N 1.442 121.524 119.950 0.220 0.000 2.563 80 F HA 0.269 4.795 4.527 -0.002 0.000 0.363 80 F C 1.649 177.510 175.800 0.102 0.000 1.123 80 F CA -0.716 57.367 58.000 0.139 0.000 1.307 80 F CB -0.160 38.911 39.000 0.118 0.000 1.115 80 F HN 0.024 nan 8.300 nan 0.000 0.592 81 A N 1.929 124.898 122.820 0.250 0.000 1.972 81 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 81 A C 0.696 178.380 177.584 0.165 0.000 1.169 81 A CA 1.126 53.261 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 -0.182 120.341 120.400 0.204 0.000 2.181 82 D HA 0.270 4.908 4.640 -0.002 0.000 0.248 82 D C -0.617 175.848 176.300 0.274 0.000 1.020 82 D CA -0.120 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 0.838 116.662 115.700 0.207 0.000 2.571 83 S HA 0.092 4.561 4.470 -0.002 0.000 0.297 83 S C -0.416 174.309 174.600 0.208 0.000 1.234 83 S CA 0.140 58.442 58.200 0.170 0.000 1.120 83 S CB -0.340 62.929 63.200 0.116 0.000 0.923 83 S HN 0.299 nan 8.310 nan 0.000 0.504 84 T N 6.563 121.239 114.554 0.204 0.000 2.824 84 T HA 0.372 4.721 4.350 -0.002 0.000 0.282 84 T C -0.833 173.929 174.700 0.103 0.000 0.993 84 T CA -0.626 61.613 62.100 0.231 0.000 0.967 84 T CB 1.158 70.278 68.868 0.420 0.000 0.960 84 T HN 0.521 nan 8.240 nan 0.000 0.441 85 L N 4.817 126.098 121.223 0.096 0.000 2.272 85 L HA 0.562 4.901 4.340 -0.002 0.000 0.289 85 L C -0.623 176.290 176.870 0.072 0.000 1.032 85 L CA -0.672 54.194 54.840 0.043 0.000 0.810 85 L CB 0.548 42.632 42.059 0.041 0.000 1.205 85 L HN 0.701 nan 8.230 nan 0.000 0.422 86 I N 6.136 126.724 120.570 0.030 0.000 2.441 86 I HA 0.222 4.391 4.170 -0.002 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 38.941 38.000 -0.052 0.000 1.409 86 I HN 0.456 nan 8.210 nan 0.000 0.523 87 I N 6.503 127.135 120.570 0.104 0.000 2.439 87 I HA 0.345 4.514 4.170 -0.002 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 1.661 39.783 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 0.434 4.773 4.340 -0.002 0.000 0.270 88 R C -1.061 175.290 176.300 0.085 0.000 1.061 88 R CA 0.202 56.358 56.100 0.094 0.000 1.107 88 R CB 0.653 31.009 30.300 0.093 0.000 0.999 88 R HN 0.693 nan 8.270 nan 0.000 0.460 89 C N 1.961 121.313 119.300 0.088 0.000 2.719 89 C HA 0.520 4.979 4.460 -0.002 0.000 0.327 89 C C -1.017 173.973 174.990 0.000 0.000 1.238 89 C CA -0.875 58.158 59.018 0.026 0.000 1.727 89 C CB 1.926 29.658 27.740 -0.014 0.000 2.256 89 C HN 0.754 nan 8.230 nan 0.000 0.489 90 D N 1.158 121.528 120.400 -0.049 0.000 2.252 90 D HA 0.408 5.047 4.640 -0.002 0.000 0.245 90 D C -0.599 175.636 176.300 -0.109 0.000 1.009 90 D CA -0.208 53.751 54.000 -0.068 0.000 0.870 90 D CB 1.448 42.210 40.800 -0.062 0.000 1.251 90 D HN 0.235 nan 8.370 nan 0.000 0.460 91 I N 2.609 123.105 120.570 -0.122 0.000 2.322 91 I HA 0.203 4.372 4.170 -0.002 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 4.561 125.718 121.223 -0.110 0.000 2.334 92 L HA 0.447 4.785 4.340 -0.002 0.000 0.272 92 L C 0.408 177.212 176.870 -0.111 0.000 1.020 92 L CA -1.045 53.743 54.840 -0.087 0.000 0.812 92 L CB 1.321 43.340 42.059 -0.067 0.000 1.264 92 L HN 0.397 nan 8.230 nan 0.000 0.439 93 E N 4.080 124.237 120.200 -0.072 0.000 2.299 93 E HA 0.139 4.488 4.350 -0.002 0.000 0.272 93 E C -2.306 174.253 176.600 -0.069 0.000 1.043 93 E CA -1.570 54.786 56.400 -0.072 0.000 0.895 93 E CB 0.605 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 0.781 178.056 177.300 -0.043 0.000 1.216 94 P CA 0.685 63.747 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 3.197 111.977 108.800 -0.032 0.000 4.825 95 G HA2 -0.407 3.551 3.960 -0.002 0.000 0.224 95 G HA3 -0.407 3.551 3.960 -0.002 0.000 0.224 95 G C 1.299 176.187 174.900 -0.021 0.000 1.356 95 G CA 1.146 46.232 45.100 -0.023 0.000 0.966 95 G HN 0.664 nan 8.290 nan 0.000 0.690 96 T N -0.281 114.259 114.554 -0.023 0.000 2.897 96 T HA 0.154 4.503 4.350 -0.002 0.000 0.271 96 T C 1.422 176.109 174.700 -0.021 0.000 1.084 96 T CA 1.582 63.671 62.100 -0.020 0.000 1.123 96 T CB -0.148 68.708 68.868 -0.019 0.000 0.865 96 T HN 1.479 nan 8.240 nan 0.000 0.496 97 L N 0.636 121.842 121.223 -0.028 0.000 3.742 97 L HA -0.223 4.116 4.340 -0.002 0.000 0.431 97 L C 1.057 177.909 176.870 -0.029 0.000 1.220 97 L CA 0.938 55.760 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 -0.159 119.624 119.800 -0.029 0.000 2.349 98 Q HA 0.582 4.921 4.340 -0.002 0.000 0.209 98 Q C 1.156 177.136 176.000 -0.034 0.000 0.920 98 Q CA 0.615 56.401 55.803 -0.027 0.000 0.901 98 Q CB 0.642 29.366 28.738 -0.024 0.000 1.021 98 Q HN 0.630 nan 8.270 nan 0.000 0.519 99 G N 0.650 109.430 108.800 -0.033 0.000 3.435 99 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.683 99 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.683 99 G C -1.248 173.639 174.900 -0.021 0.000 1.189 99 G CA -1.032 44.045 45.100 -0.039 0.000 1.069 99 G HN 0.147 nan 8.290 nan 0.000 0.508 100 Y N 2.408 122.580 120.300 -0.213 0.000 2.916 100 Y HA 0.062 4.611 4.550 -0.003 0.000 0.344 100 Y C 1.783 177.540 175.900 -0.239 0.000 1.282 100 Y CA 0.669 58.606 58.100 -0.271 0.000 1.604 100 Y CB 0.518 38.712 38.460 -0.442 0.000 1.207 100 Y HN 0.761 nan 8.280 nan 0.000 0.561 101 D N 2.185 122.319 120.400 -0.443 0.000 2.338 101 D HA 0.000 4.639 4.640 -0.002 0.000 0.239 101 D C 1.392 177.426 176.300 -0.442 0.000 1.095 101 D CA 0.540 54.312 54.000 -0.380 0.000 0.888 101 D CB 0.060 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 -0.332 119.733 120.500 -0.725 0.000 2.419 102 R HA 0.084 4.423 4.340 -0.002 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 4.661 4.640 -0.002 0.000 0.255 103 D C -1.467 174.791 176.300 -0.071 0.000 1.237 103 D CA -2.245 51.723 54.000 -0.053 0.000 0.883 103 D CB 1.442 42.185 40.800 -0.095 0.000 1.087 103 D HN -0.033 nan 8.370 nan 0.000 0.485 104 P HA -0.202 nan 4.420 nan 0.000 0.218 104 P C 1.406 178.504 177.300 -0.336 0.000 1.148 104 P CA 0.916 63.957 63.100 -0.098 0.000 0.822 104 P CB 0.386 32.125 31.700 0.065 0.000 0.784 105 R N 0.131 120.293 120.500 -0.564 0.000 2.073 105 R HA -0.066 4.272 4.340 -0.002 0.000 0.234 105 R C 2.591 178.745 176.300 -0.243 0.000 1.134 105 R CA 1.962 57.682 56.100 -0.633 0.000 0.952 105 R CB -0.661 29.346 30.300 -0.489 0.000 0.850 105 R HN 0.062 nan 8.270 nan 0.000 0.433 106 S N 0.734 116.321 115.700 -0.188 0.000 2.359 106 S HA -0.202 4.267 4.470 -0.002 0.000 0.223 106 S C 1.890 176.395 174.600 -0.158 0.000 1.039 106 S CA 1.714 59.830 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 1.723 122.153 120.570 -0.233 0.000 2.194 107 I HA -0.299 3.870 4.170 -0.002 0.000 0.246 107 I C 2.720 178.709 176.117 -0.213 0.000 1.093 107 I CA 1.288 62.385 61.300 -0.338 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 0.911 123.677 122.820 -0.089 0.000 1.877 108 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 108 A C 2.353 179.965 177.584 0.047 0.000 1.186 108 A CA 1.586 53.650 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 0.328 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 4.163 4.320 -0.002 0.000 0.208 109 K C 2.275 178.892 176.600 0.028 0.000 1.048 109 K CA 1.517 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 4.219 4.340 -0.002 0.000 0.238 110 R C 2.446 178.783 176.300 0.063 0.000 1.136 110 R CA 1.347 57.450 56.100 0.005 0.000 0.959 110 R CB -0.468 29.796 30.300 -0.060 0.000 0.856 110 R HN 0.204 nan 8.270 nan 0.000 0.437 111 A N 1.393 124.239 122.820 0.043 0.000 1.940 111 A HA -0.208 4.110 4.320 -0.002 0.000 0.219 111 A C 1.921 179.620 177.584 0.193 0.000 1.176 111 A CA 1.439 53.548 52.037 0.120 0.000 0.631 111 A CB -0.321 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 -0.217 120.071 120.200 0.148 0.000 2.047 112 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 112 E C 1.481 178.158 176.600 0.129 0.000 0.987 112 E CA 1.189 57.675 56.400 0.144 0.000 0.799 112 E CB -0.261 29.507 29.700 0.113 0.000 0.752 112 E HN 0.537 nan 8.360 nan 0.000 0.449 113 D N 0.292 120.759 120.400 0.111 0.000 2.117 113 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 113 D C 1.765 178.132 176.300 0.112 0.000 0.987 113 D CA 0.917 54.972 54.000 0.091 0.000 0.829 113 D CB -0.461 40.382 40.800 0.073 0.000 0.961 113 D HN 0.196 nan 8.370 nan 0.000 0.460 114 Y N 1.495 121.820 120.300 0.042 0.000 2.207 114 Y HA -0.195 4.354 4.550 -0.003 0.000 0.287 114 Y C 2.234 178.173 175.900 0.065 0.000 1.156 114 Y CA 1.189 59.319 58.100 0.050 0.000 1.182 114 Y CB -0.296 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 -0.280 4.058 4.340 -0.002 0.000 0.210 115 L C 2.472 179.341 176.870 -0.002 0.000 1.073 115 L CA 1.901 56.805 54.840 0.107 0.000 0.748 115 L CB -0.455 41.705 42.059 0.167 0.000 0.891 115 L HN 0.317 nan 8.230 nan 0.000 0.431 116 R N -0.506 120.000 120.500 0.010 0.000 2.073 116 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 116 R C 2.273 178.540 176.300 -0.054 0.000 1.134 116 R CA 1.478 57.572 56.100 -0.010 0.000 0.952 116 R CB -0.459 29.847 30.300 0.010 0.000 0.850 116 R HN 0.467 nan 8.270 nan 0.000 0.433 117 A N 0.671 123.435 122.820 -0.094 0.000 1.972 117 A HA -0.163 4.155 4.320 -0.002 0.000 0.219 117 A C 2.137 179.608 177.584 -0.188 0.000 1.169 117 A CA 2.009 53.968 52.037 -0.131 0.000 0.635 117 A CB -0.766 18.145 19.000 -0.149 0.000 0.810 117 A HN 0.547 nan 8.150 nan 0.000 0.446 118 T N -4.039 110.350 114.554 -0.275 0.000 3.085 118 T HA 0.322 4.671 4.350 -0.002 0.000 0.263 118 T C 1.558 176.205 174.700 -0.087 0.000 1.127 118 T CA 1.113 63.084 62.100 -0.215 0.000 1.103 118 T CB -0.399 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 1.488 110.251 108.800 -0.061 0.000 2.180 119 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.263 119 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.263 119 G C 0.786 175.689 174.900 0.004 0.000 0.989 119 G CA 0.593 45.680 45.100 -0.021 0.000 0.692 119 G HN 0.623 nan 8.290 nan 0.000 0.526 120 I N 0.120 120.700 120.570 0.017 0.000 2.394 120 I HA 0.279 4.447 4.170 -0.002 0.000 0.251 120 I C 1.578 177.728 176.117 0.056 0.000 1.136 120 I CA 1.434 62.768 61.300 0.057 0.000 1.425 120 I CB -0.238 37.821 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 -0.002 0.000 0.291 121 A C -0.423 177.168 177.584 0.012 0.000 1.102 121 A CA -0.552 51.495 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 -0.130 120.270 120.400 0.001 0.000 2.277 122 D HA 0.082 4.720 4.640 -0.002 0.000 0.209 122 D C 0.641 176.950 176.300 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 -0.807 113.746 114.554 -0.003 0.000 2.912 123 T HA 0.536 4.884 4.350 -0.002 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 71.465 68.868 0.003 0.000 1.070 123 T HN -0.109 nan 8.240 nan 0.000 0.465 124 V N 2.048 121.976 119.914 0.023 0.000 2.394 124 V HA 0.614 4.732 4.120 -0.002 0.000 0.282 124 V C -0.674 175.428 176.094 0.013 0.000 1.031 124 V CA -0.945 61.355 62.300 -0.000 0.000 0.881 124 V CB 0.752 32.685 31.823 0.184 0.000 0.982 124 V HN 0.740 nan 8.190 nan 0.000 0.451 125 L N 5.446 126.566 121.223 -0.172 0.000 2.287 125 L HA 0.628 4.967 4.340 -0.002 0.000 0.287 125 L C -0.607 176.113 176.870 -0.249 0.000 1.022 125 L CA -0.020 54.739 54.840 -0.135 0.000 0.814 125 L CB 1.031 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 1.183 121.032 119.950 -0.170 0.000 2.469 126 F HA 0.711 5.237 4.527 -0.003 0.000 0.332 126 F C 0.783 176.494 175.800 -0.149 0.000 1.103 126 F CA -0.632 57.201 58.000 -0.277 0.000 0.979 126 F CB 2.341 40.969 39.000 -0.620 0.000 1.137 126 F HN 0.444 nan 8.300 nan 0.000 0.463 127 G N 3.904 112.742 108.800 0.064 0.000 3.405 127 G HA2 0.510 4.469 3.960 -0.002 0.000 0.318 127 G HA3 0.510 4.469 3.960 -0.002 0.000 0.318 127 G C -3.262 171.725 174.900 0.145 0.000 1.597 127 G CA -1.488 43.679 45.100 0.111 0.000 1.022 127 G HN 0.219 nan 8.290 nan 0.000 0.506 128 P HA 0.276 nan 4.420 nan 0.000 0.280 128 P C -0.289 177.070 177.300 0.099 0.000 1.244 128 P CA -0.179 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 3.809 124.082 120.200 0.121 0.000 2.490 129 E HA 0.238 4.586 4.350 -0.002 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 0.017 29.746 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 0.263 0.000 1.226 130 P CA 0.134 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 2.320 122.680 120.200 0.266 0.000 2.212 131 E HA 0.630 4.978 4.350 -0.002 0.000 0.270 131 E C -0.508 176.231 176.600 0.232 0.000 0.956 131 E CA -0.635 55.852 56.400 0.144 0.000 0.825 131 E CB 0.982 30.671 29.700 -0.018 0.000 1.167 131 E HN 0.416 nan 8.360 nan 0.000 0.400 132 F N -0.951 118.907 119.950 -0.153 0.000 2.650 132 F HA 0.679 5.204 4.527 -0.002 0.000 0.320 132 F C -1.295 174.191 175.800 -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 1.445 121.237 119.950 -0.262 0.000 2.480 133 F HA 0.657 5.183 4.527 -0.002 0.000 0.329 133 F C -0.775 174.719 175.800 -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 40.535 39.000 -0.805 0.000 1.150 133 F HN 0.360 nan 8.300 nan 0.000 0.467 134 L N 4.774 125.857 121.223 -0.234 0.000 2.356 134 L HA 0.460 4.799 4.340 -0.002 0.000 0.264 134 L C -1.249 175.616 176.870 -0.007 0.000 1.029 134 L CA -0.409 54.362 54.840 -0.116 0.000 0.897 134 L CB -0.456 41.587 42.059 -0.028 0.000 1.256 134 L HN 0.264 nan 8.230 nan 0.000 0.444 135 F N 1.194 121.240 119.950 0.160 0.000 2.408 135 F HA 0.407 4.933 4.527 -0.003 0.000 0.325 135 F C 1.505 177.372 175.800 0.110 0.000 1.082 135 F CA -0.788 57.299 58.000 0.146 0.000 1.032 135 F CB 0.649 39.741 39.000 0.153 0.000 1.259 135 F HN 0.345 nan 8.300 nan 0.000 0.503 136 D N -0.641 119.952 120.400 0.323 0.000 2.277 136 D HA -0.002 4.636 4.640 -0.002 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 41.126 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 5.013 4.640 -0.002 0.000 0.230 137 D C -1.769 174.593 176.300 0.103 0.000 1.276 137 D CA -0.642 53.431 54.000 0.122 0.000 0.910 137 D CB 1.851 42.708 40.800 0.095 0.000 1.590 137 D HN -0.189 nan 8.370 nan 0.000 0.551 138 I N 2.855 123.486 120.570 0.102 0.000 2.468 138 I HA 0.542 4.711 4.170 -0.002 0.000 0.285 138 I C -1.487 174.645 176.117 0.024 0.000 1.039 138 I CA -0.219 61.144 61.300 0.104 0.000 1.074 138 I CB 1.206 39.356 38.000 0.251 0.000 1.228 138 I HN 0.399 nan 8.210 nan 0.000 0.436 139 R N 6.756 127.258 120.500 0.004 0.000 2.599 139 R HA 0.849 5.188 4.340 -0.002 0.000 0.295 139 R C -1.556 174.665 176.300 -0.132 0.000 0.963 139 R CA -0.486 55.539 56.100 -0.125 0.000 0.883 139 R CB 1.781 32.082 30.300 0.002 0.000 1.171 139 R HN 0.584 nan 8.270 nan 0.000 0.450 140 F N -1.236 118.551 119.950 -0.271 0.000 2.741 140 F HA 0.874 5.400 4.527 -0.003 0.000 0.311 140 F C -0.602 174.888 175.800 -0.517 0.000 1.149 140 F CA -1.182 56.466 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 -0.126 108.510 108.800 -0.274 0.000 2.556 141 G HA2 0.759 4.717 3.960 -0.002 0.000 0.294 141 G HA3 0.759 4.717 3.960 -0.002 0.000 0.294 141 G C -2.513 172.428 174.900 0.068 0.000 1.516 141 G CA -0.320 44.786 45.100 0.009 0.000 0.824 141 G HN 1.543 nan 8.290 nan 0.000 0.535 142 A N -0.104 122.766 122.820 0.083 0.000 2.422 142 A HA 0.983 5.302 4.320 -0.002 0.000 0.302 142 A C -0.211 177.407 177.584 0.057 0.000 1.041 142 A CA 0.071 52.146 52.037 0.063 0.000 0.708 142 A CB 1.922 20.947 19.000 0.042 0.000 1.257 142 A HN 2.204 nan 8.150 nan 0.000 0.414 143 S N 1.472 117.200 115.700 0.047 0.000 2.638 143 S HA 0.483 4.951 4.470 -0.002 0.000 0.274 143 S C 0.856 175.474 174.600 0.030 0.000 1.157 143 S CA -0.016 58.205 58.200 0.035 0.000 0.826 143 S CB 0.887 64.105 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 4.002 4.170 -0.002 0.000 0.246 144 I C 2.003 178.137 176.117 0.029 0.000 1.093 144 I CA 2.461 63.780 61.300 0.031 0.000 1.355 144 I CB -0.242 37.774 38.000 0.027 0.000 1.046 144 I HN 0.824 nan 8.210 nan 0.000 0.413 145 S N -0.312 115.394 115.700 0.011 0.000 2.603 145 S HA 0.403 4.871 4.470 -0.002 0.000 0.220 145 S C 0.634 175.208 174.600 -0.043 0.000 0.967 145 S CA 0.130 58.324 58.200 -0.010 0.000 0.920 145 S CB -0.102 63.087 63.200 -0.019 0.000 0.773 145 S HN 0.758 nan 8.310 nan 0.000 0.529 146 G N 0.023 108.806 108.800 -0.028 0.000 2.341 146 G HA2 0.432 4.390 3.960 -0.002 0.000 0.293 146 G HA3 0.432 4.390 3.960 -0.002 0.000 0.293 146 G C -1.286 173.614 174.900 -0.000 0.000 1.298 146 G CA -0.302 44.761 45.100 -0.061 0.000 0.868 146 G HN 1.164 nan 8.290 nan 0.000 0.540 147 S N -0.605 115.096 115.700 0.002 0.000 2.565 147 S HA 0.878 5.346 4.470 -0.002 0.000 0.269 147 S C -1.097 173.573 174.600 0.116 0.000 1.153 147 S CA -0.129 58.110 58.200 0.065 0.000 0.835 147 S CB 2.298 65.507 63.200 0.015 0.000 1.122 147 S HN 2.386 nan 8.310 nan 0.000 0.462 148 H N -1.117 117.937 119.070 -0.027 0.000 3.037 148 H HA 0.811 5.365 4.556 -0.002 0.000 0.336 148 H C -2.116 173.229 175.328 0.028 0.000 1.323 148 H CA -0.871 55.159 56.048 -0.030 0.000 1.159 148 H CB 0.963 30.700 29.762 -0.041 0.000 1.882 148 H HN 1.064 nan 8.280 nan 0.000 0.535 149 V N 0.671 120.555 119.914 -0.050 0.000 2.888 149 V HA 0.794 4.913 4.120 -0.002 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 7.317 130.143 122.820 0.010 0.000 2.411 150 A HA 0.826 5.144 4.320 -0.002 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 0.815 nan 8.150 nan 0.000 0.445 151 I N 1.847 122.295 120.570 -0.203 0.000 2.359 151 I HA 0.452 4.620 4.170 -0.002 0.000 0.294 151 I C -0.698 175.368 176.117 -0.085 0.000 0.987 151 I CA -0.200 60.919 61.300 -0.302 0.000 1.225 151 I CB 1.849 39.516 38.000 -0.555 0.000 1.366 151 I HN 0.588 nan 8.210 nan 0.000 0.466 152 D N 4.219 124.623 120.400 0.006 0.000 2.947 152 D HA 0.463 5.102 4.640 -0.002 0.000 0.224 152 D C -1.749 174.693 176.300 0.236 0.000 1.230 152 D CA -0.283 53.878 54.000 0.268 0.000 0.871 152 D CB 2.162 43.102 40.800 0.234 0.000 1.671 152 D HN 0.495 nan 8.370 nan 0.000 0.507 153 D N 2.136 122.690 120.400 0.256 0.000 2.736 153 D HA 0.201 4.839 4.640 -0.002 0.000 0.223 153 D C 0.578 176.896 176.300 0.030 0.000 1.231 153 D CA -0.623 53.483 54.000 0.177 0.000 0.818 153 D CB 1.544 42.513 40.800 0.281 0.000 1.587 153 D HN 0.225 nan 8.370 nan 0.000 0.463 154 I N 2.156 122.755 120.570 0.048 0.000 2.315 154 I HA -0.148 4.021 4.170 -0.002 0.000 0.251 154 I C 1.326 177.397 176.117 -0.078 0.000 1.125 154 I CA 1.819 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 0.542 nan 8.210 nan 0.000 0.424 155 E N 0.262 120.422 120.200 -0.068 0.000 2.502 155 E HA 0.104 4.453 4.350 -0.002 0.000 0.194 155 E C 1.018 177.475 176.600 -0.239 0.000 1.062 155 E CA 0.259 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 0.784 109.256 108.800 -0.548 0.000 2.335 156 G HA2 0.162 4.120 3.960 -0.002 0.000 0.268 156 G HA3 0.162 4.120 3.960 -0.002 0.000 0.268 156 G C 1.027 175.386 174.900 -0.901 0.000 1.228 156 G CA 0.262 44.575 45.100 -1.312 0.000 0.968 156 G HN 0.162 nan 8.290 nan 0.000 0.459 157 A N 3.214 125.782 122.820 -0.419 0.000 1.997 157 A HA -0.191 4.128 4.320 -0.002 0.000 0.221 157 A C 1.987 179.578 177.584 0.012 0.000 1.172 157 A CA 2.025 54.003 52.037 -0.099 0.000 0.645 157 A CB -0.733 18.304 19.000 0.061 0.000 0.813 157 A HN 1.169 nan 8.150 nan 0.000 0.454 158 W N -0.201 121.135 121.300 0.060 0.000 2.421 158 W HA -0.077 4.582 4.660 -0.002 0.000 0.270 158 W C 0.994 177.540 176.519 0.046 0.000 1.233 158 W CA 0.900 58.271 57.345 0.043 0.000 1.226 158 W CB -1.102 28.377 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 -0.002 0.000 0.191 159 N C 1.810 177.364 175.510 0.073 0.000 1.182 159 N CA 0.876 53.944 53.050 0.029 0.000 0.879 159 N CB -0.087 38.427 38.487 0.044 0.000 0.984 159 N HN 0.284 nan 8.380 nan 0.000 0.453 160 S N -0.319 115.409 115.700 0.046 0.000 2.420 160 S HA -0.206 4.263 4.470 -0.002 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 -0.405 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 0.188 115.917 115.700 0.048 0.000 2.524 161 S HA 0.144 4.612 4.470 -0.002 0.000 0.216 161 S C 0.639 175.234 174.600 -0.009 0.000 0.987 161 S CA -0.183 58.032 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 3.753 118.283 114.554 -0.039 0.000 2.888 162 T HA 0.170 4.519 4.350 -0.002 0.000 0.301 162 T C -0.097 174.450 174.700 -0.255 0.000 1.001 162 T CA 0.111 62.092 62.100 -0.198 0.000 1.147 162 T CB 0.451 69.074 68.868 -0.408 0.000 0.931 162 T HN 0.312 nan 8.240 nan 0.000 0.541 163 K N 2.593 122.846 120.400 -0.245 0.000 2.297 163 K HA 0.186 4.504 4.320 -0.002 0.000 0.286 163 K C -0.317 176.122 176.600 -0.268 0.000 1.053 163 K CA -0.224 55.966 56.287 -0.162 0.000 0.940 163 K CB 0.699 33.148 32.500 -0.084 0.000 1.019 163 K HN 0.631 nan 8.250 nan 0.000 0.475 164 Y N 1.113 121.420 120.300 0.010 0.000 2.445 164 Y HA -0.067 4.482 4.550 -0.002 0.000 0.247 164 Y C 1.304 177.210 175.900 0.009 0.000 1.129 164 Y CA 0.156 58.263 58.100 0.011 0.000 1.251 164 Y CB 0.273 38.739 38.460 0.009 0.000 1.176 164 Y HN 0.908 nan 8.280 nan 0.000 0.522 165 E N -1.853 118.428 120.200 0.135 0.000 4.586 165 E HA -0.318 4.031 4.350 -0.002 0.000 0.271 165 E C 1.565 178.212 176.600 0.078 0.000 0.767 165 E CA 1.606 58.057 56.400 0.085 0.000 1.491 165 E CB -1.804 27.936 29.700 0.068 0.000 1.758 165 E HN 0.412 nan 8.360 nan 0.000 0.398 166 G N 0.690 109.545 108.800 0.093 0.000 2.464 166 G HA2 0.415 4.373 3.960 -0.002 0.000 0.217 166 G HA3 0.415 4.373 3.960 -0.002 0.000 0.217 166 G C 0.983 175.915 174.900 0.053 0.000 1.138 166 G CA 0.452 45.584 45.100 0.052 0.000 0.793 166 G HN 1.331 nan 8.290 nan 0.000 0.539 167 G N -0.917 107.937 108.800 0.091 0.000 2.362 167 G HA2 -0.112 3.846 3.960 -0.002 0.000 0.656 167 G HA3 -0.112 3.846 3.960 -0.002 0.000 0.656 167 G C 0.102 175.073 174.900 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 0.250 119.023 118.700 0.122 0.000 2.409 168 N HA -0.051 4.688 4.740 -0.002 0.000 0.174 168 N C 1.541 177.070 175.510 0.032 0.000 1.037 168 N CA 1.311 54.463 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 -1.198 119.204 120.400 0.002 0.000 3.580 169 K HA -0.221 4.097 4.320 -0.002 0.000 0.288 169 K C 1.096 177.619 176.600 -0.129 0.000 1.160 169 K CA 1.320 57.592 56.287 -0.025 0.000 1.053 169 K CB -2.293 30.207 32.500 0.001 0.000 1.362 169 K HN 0.420 nan 8.250 nan 0.000 0.436 170 G N 1.375 110.099 108.800 -0.127 0.000 2.249 170 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.273 170 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.273 170 G C 0.023 174.735 174.900 -0.314 0.000 0.995 170 G CA 1.288 46.267 45.100 -0.202 0.000 0.671 170 G HN 0.616 nan 8.290 nan 0.000 0.539 171 H N 0.098 119.161 119.070 -0.013 0.000 2.723 171 H HA 0.572 5.126 4.556 -0.002 0.000 0.294 171 H C 0.682 175.995 175.328 -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 3.889 124.419 120.500 0.049 0.000 2.604 172 R HA 0.242 4.580 4.340 -0.002 0.000 0.270 172 R C -2.993 173.305 176.300 -0.004 0.000 1.052 172 R CA -1.684 54.419 56.100 0.004 0.000 0.902 172 R CB 2.163 32.443 30.300 -0.033 0.000 1.233 172 R HN 0.366 nan 8.270 nan 0.000 0.455 173 P HA 0.105 nan 4.420 nan 0.000 0.271 173 P C 0.045 177.347 177.300 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 -0.002 0.000 0.271 174 G HA3 0.159 4.117 3.960 -0.002 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 -1.836 118.131 119.914 0.087 0.000 2.255 175 V HA -0.034 4.084 4.120 -0.002 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 0.992 121.432 120.400 0.067 0.000 2.570 176 K HA 0.363 4.681 4.320 -0.002 0.000 0.210 176 K C 1.265 177.896 176.600 0.052 0.000 1.048 176 K CA 0.478 56.801 56.287 0.059 0.000 1.167 176 K CB 0.415 32.932 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 3.980 3.960 -0.002 0.000 0.267 177 G HA3 0.022 3.980 3.960 -0.002 0.000 0.267 177 G C 0.977 175.879 174.900 0.003 0.000 1.090 177 G CA -0.249 44.872 45.100 0.036 0.000 0.795 177 G HN 0.323 nan 8.290 nan 0.000 0.535 178 G N -0.162 108.640 108.800 0.002 0.000 2.598 178 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.215 178 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.215 178 G C 0.290 175.108 174.900 -0.137 0.000 1.131 178 G CA -0.113 44.867 45.100 -0.200 0.000 0.785 178 G HN 0.386 nan 8.290 nan 0.000 0.539 179 Y N 0.952 121.206 120.300 -0.077 0.000 2.613 179 Y HA 0.375 4.924 4.550 -0.003 0.000 0.354 179 Y C 0.250 176.150 175.900 0.001 0.000 1.063 179 Y CA -0.921 57.126 58.100 -0.089 0.000 1.384 179 Y CB -0.281 38.029 38.460 -0.250 0.000 1.199 179 Y HN 0.168 nan 8.280 nan 0.000 0.517 180 F N 1.548 121.314 119.950 -0.307 0.000 2.411 180 F HA -0.209 4.316 4.527 -0.002 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 36.415 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 32.512 31.700 -0.013 0.000 0.858 182 V N 0.534 120.423 119.914 -0.042 0.000 3.237 182 V HA 0.240 4.359 4.120 -0.002 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 -1.085 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 -1.797 175.461 177.300 -0.071 0.000 1.186 183 P CA -0.463 62.615 63.100 -0.037 0.000 0.767 183 P CB -0.131 31.554 31.700 -0.024 0.000 0.820 184 P HA -0.024 nan 4.420 nan 0.000 0.245 184 P C 0.945 178.246 177.300 0.001 0.000 1.212 184 P CA 0.523 63.596 63.100 -0.045 0.000 0.774 184 P CB 0.137 31.806 31.700 -0.053 0.000 0.999 185 V N 0.815 120.728 119.914 -0.003 0.000 2.343 185 V HA -0.153 3.965 4.120 -0.002 0.000 0.247 185 V C 1.187 177.285 176.094 0.007 0.000 1.051 185 V CA 1.835 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 -0.227 120.175 120.400 0.004 0.000 2.365 186 D HA 0.108 4.746 4.640 -0.002 0.000 0.237 186 D C 1.302 177.641 176.300 0.065 0.000 1.190 186 D CA 0.610 54.648 54.000 0.063 0.000 0.867 186 D CB 1.293 42.130 40.800 0.062 0.000 1.050 186 D HN 0.248 nan 8.370 nan 0.000 0.491 187 S N 2.616 118.364 115.700 0.079 0.000 2.522 187 S HA -0.013 4.455 4.470 -0.002 0.000 0.227 187 S C 1.500 176.109 174.600 0.015 0.000 0.986 187 S CA 0.387 58.612 58.200 0.040 0.000 0.929 187 S CB 0.067 63.288 63.200 0.035 0.000 0.769 187 S HN 0.408 nan 8.310 nan 0.000 0.529 188 A N 0.428 123.252 122.820 0.006 0.000 2.460 188 A HA 0.403 4.722 4.320 -0.002 0.000 0.258 188 A C 1.796 179.314 177.584 -0.111 0.000 1.300 188 A CA 0.180 52.170 52.037 -0.079 0.000 0.913 188 A CB -0.321 18.598 19.000 -0.134 0.000 1.031 188 A HN 0.448 nan 8.150 nan 0.000 0.512 189 Q N 1.246 121.022 119.800 -0.041 0.000 2.014 189 Q HA -0.232 4.107 4.340 -0.002 0.000 0.207 189 Q C 1.089 177.039 176.000 -0.084 0.000 0.993 189 Q CA 2.590 58.383 55.803 -0.017 0.000 0.850 189 Q CB -0.239 28.516 28.738 0.029 0.000 0.916 189 Q HN 0.582 nan 8.270 nan 0.000 0.417 190 D N -0.563 119.801 120.400 -0.060 0.000 2.178 190 D HA -0.109 4.530 4.640 -0.002 0.000 0.201 190 D C 1.907 178.060 176.300 -0.244 0.000 0.980 190 D CA 1.230 55.196 54.000 -0.057 0.000 0.842 190 D CB -0.102 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 -0.002 0.000 0.245 191 I C 2.505 178.321 176.117 -0.502 0.000 1.104 191 I CA 0.768 61.579 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 0.574 120.815 120.500 -0.431 0.000 2.066 192 R HA -0.089 4.249 4.340 -0.002 0.000 0.232 192 R C 2.566 178.490 176.300 -0.626 0.000 1.131 192 R CA 1.583 57.365 56.100 -0.531 0.000 0.955 192 R CB -0.427 29.431 30.300 -0.737 0.000 0.851 192 R HN 0.249 nan 8.270 nan 0.000 0.432 193 S N 0.869 116.240 115.700 -0.548 0.000 2.370 193 S HA -0.165 4.303 4.470 -0.002 0.000 0.226 193 S C 1.763 176.308 174.600 -0.092 0.000 1.033 193 S CA 1.115 59.215 58.200 -0.166 0.000 1.011 193 S CB -0.153 63.060 63.200 0.023 0.000 0.852 193 S HN 0.317 nan 8.310 nan 0.000 0.457 194 E N 0.743 120.877 120.200 -0.110 0.000 2.085 194 E HA -0.124 4.224 4.350 -0.002 0.000 0.194 194 E C 2.029 178.593 176.600 -0.059 0.000 0.994 194 E CA 1.022 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 -0.199 4.279 4.480 -0.002 0.000 0.263 195 M C 2.612 178.854 176.300 -0.097 0.000 1.063 195 M CA 1.051 56.266 55.300 -0.141 0.000 1.110 195 M CB -0.306 32.157 32.600 -0.229 0.000 1.374 195 M HN 0.214 nan 8.290 nan 0.000 0.411 196 C N 0.421 119.680 119.300 -0.069 0.000 2.436 196 C HA -0.113 4.346 4.460 -0.002 0.000 0.277 196 C C 2.676 177.668 174.990 0.002 0.000 1.241 196 C CA 0.616 59.636 59.018 0.003 0.000 1.721 196 C CB -1.096 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 -0.002 0.000 0.210 197 L C 2.566 179.421 176.870 -0.025 0.000 1.073 197 L CA 1.378 56.216 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 -0.488 119.404 119.914 -0.038 0.000 2.515 198 V HA -0.283 3.836 4.120 -0.002 0.000 0.250 198 V C 2.489 178.548 176.094 -0.059 0.000 1.058 198 V CA 1.634 63.887 62.300 -0.077 0.000 1.064 198 V CB -0.396 31.377 31.823 -0.083 0.000 0.675 198 V HN 0.387 nan 8.190 nan 0.000 0.461 199 M N -0.652 118.928 119.600 -0.033 0.000 2.117 199 M HA -0.200 4.279 4.480 -0.002 0.000 0.262 199 M C 2.258 178.559 176.300 0.002 0.000 1.065 199 M CA 1.889 57.185 55.300 -0.007 0.000 1.114 199 M CB -0.460 32.145 32.600 0.008 0.000 1.361 199 M HN 0.370 nan 8.290 nan 0.000 0.408 200 E N -0.115 120.084 120.200 -0.001 0.000 2.106 200 E HA -0.255 4.093 4.350 -0.002 0.000 0.192 200 E C 1.954 178.545 176.600 -0.014 0.000 0.984 200 E CA 1.003 57.402 56.400 -0.002 0.000 0.806 200 E CB -0.255 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 0.070 119.851 119.800 -0.030 0.000 2.297 201 Q HA -0.109 4.230 4.340 -0.002 0.000 0.208 201 Q C 1.582 177.551 176.000 -0.051 0.000 0.981 201 Q CA 0.947 56.722 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 -0.002 0.000 0.252 202 M C 0.641 176.940 176.300 -0.001 0.000 1.143 202 M CA 0.594 55.878 55.300 -0.026 0.000 0.985 202 M CB 1.238 33.831 32.600 -0.012 0.000 1.489 202 M HN 0.349 nan 8.290 nan 0.000 0.484 203 G N 1.152 109.951 108.800 -0.001 0.000 2.141 203 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.231 203 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.231 203 G C -0.379 174.525 174.900 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 0.082 121.314 121.223 0.016 0.000 2.387 204 L HA 0.749 5.088 4.340 -0.002 0.000 0.266 204 L C 0.626 177.501 176.870 0.009 0.000 1.059 204 L CA -0.920 53.934 54.840 0.025 0.000 0.801 204 L CB 1.903 44.004 42.059 0.070 0.000 1.223 204 L HN -0.029 nan 8.230 nan 0.000 0.456 205 V N 2.353 122.264 119.914 -0.005 0.000 2.326 205 V HA 0.318 4.437 4.120 -0.002 0.000 0.281 205 V C -0.148 175.955 176.094 0.014 0.000 1.015 205 V CA -0.821 61.471 62.300 -0.014 0.000 0.823 205 V CB 1.504 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 5.098 125.035 119.914 0.038 0.000 2.715 206 V HA 0.165 4.283 4.120 -0.002 0.000 0.299 206 V C 1.096 177.216 176.094 0.044 0.000 1.054 206 V CA 0.261 62.600 62.300 0.065 0.000 1.077 206 V CB 1.075 32.947 31.823 0.081 0.000 0.972 206 V HN 0.969 nan 8.190 nan 0.000 0.484 207 E N 2.701 122.936 120.200 0.058 0.000 2.332 207 E HA 0.494 4.842 4.350 -0.002 0.000 0.202 207 E C 0.330 176.953 176.600 0.039 0.000 0.877 207 E CA 0.666 57.090 56.400 0.040 0.000 0.979 207 E CB 1.049 30.776 29.700 0.044 0.000 0.969 207 E HN 0.779 nan 8.360 nan 0.000 0.495 208 A N 1.113 123.976 122.820 0.072 0.000 2.608 208 A HA 0.516 4.835 4.320 -0.002 0.000 0.292 208 A C -1.826 175.834 177.584 0.128 0.000 1.066 208 A CA -0.903 51.167 52.037 0.055 0.000 0.676 208 A CB 0.983 20.037 19.000 0.088 0.000 1.277 208 A HN 0.318 nan 8.150 nan 0.000 0.413 209 H N -0.436 118.678 119.070 0.074 0.000 2.806 209 H HA 0.897 5.452 4.556 -0.002 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 1.025 30.781 29.762 -0.010 0.000 1.718 209 H HN 1.213 nan 8.280 nan 0.000 0.540 210 H N -0.730 118.430 119.070 0.150 0.000 3.014 210 H HA 0.327 4.882 4.556 -0.002 0.000 0.337 210 H C -1.294 174.071 175.328 0.062 0.000 1.320 210 H CA -1.131 54.951 56.048 0.058 0.000 1.128 210 H CB 0.752 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 1.190 120.302 119.070 0.071 0.000 2.732 211 H HA 0.200 4.755 4.556 -0.002 0.000 0.351 211 H C -0.144 175.261 175.328 0.128 0.000 1.090 211 H CA 0.252 56.297 56.048 -0.004 0.000 1.431 211 H CB 0.969 30.742 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 -0.002 0.000 0.256 212 E C 1.406 178.256 176.600 0.416 0.000 1.246 212 E CA -0.639 55.954 56.400 0.321 0.000 1.041 212 E CB 1.112 30.810 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 -0.131 3.987 4.120 -0.002 0.000 0.248 213 V C 0.971 177.173 176.094 0.179 0.000 1.051 213 V CA 1.566 63.991 62.300 0.209 0.000 1.048 213 V CB -0.497 31.365 31.823 0.065 0.000 0.666 213 V HN 0.601 nan 8.190 nan 0.000 0.456 214 A N 0.078 123.012 122.820 0.190 0.000 2.462 214 A HA 0.349 4.668 4.320 -0.002 0.000 0.243 214 A C 0.734 178.508 177.584 0.317 0.000 1.076 214 A CA 0.583 52.783 52.037 0.272 0.000 0.773 214 A CB 0.119 19.381 19.000 0.436 0.000 1.010 214 A HN 0.332 nan 8.150 nan 0.000 0.493 215 T N 1.106 115.822 114.554 0.270 0.000 2.640 215 T HA 0.348 4.697 4.350 -0.002 0.000 0.316 215 T C 1.118 176.002 174.700 0.306 0.000 1.036 215 T CA 1.232 63.461 62.100 0.215 0.000 1.009 215 T CB -0.080 68.865 68.868 0.128 0.000 1.017 215 T HN 2.385 nan 8.240 nan 0.000 0.530 216 A N -0.014 122.897 122.820 0.151 0.000 2.745 216 A HA 0.089 4.408 4.320 -0.002 0.000 0.296 216 A C 1.427 179.320 177.584 0.516 0.000 1.500 216 A CA 1.407 53.589 52.037 0.240 0.000 0.766 216 A CB -2.274 16.901 19.000 0.292 0.000 1.030 216 A HN 2.647 nan 8.150 nan 0.000 0.489 217 G N -2.021 106.964 108.800 0.310 0.000 2.171 217 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.238 217 G HA3 -0.180 3.779 3.960 -0.002 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 -0.279 119.261 119.800 -0.434 0.000 2.304 218 Q HA 0.502 4.840 4.340 -0.002 0.000 0.260 218 Q C 0.225 175.675 176.000 -0.917 0.000 0.965 218 Q CA 0.067 55.279 55.803 -0.985 0.000 0.898 218 Q CB 0.328 28.554 28.738 -0.853 0.000 1.196 218 Q HN 0.580 nan 8.270 nan 0.000 0.402 219 N N 2.036 120.075 118.700 -1.101 0.000 2.455 219 N HA 0.402 5.141 4.740 -0.002 0.000 0.278 219 N C -1.831 172.996 175.510 -1.137 0.000 1.291 219 N CA -0.741 51.638 53.050 -1.118 0.000 0.780 219 N CB 1.980 39.732 38.487 -1.225 0.000 1.520 219 N HN 0.457 nan 8.380 nan 0.000 0.486 220 E N 0.651 120.410 120.200 -0.736 0.000 2.291 220 E HA 0.408 4.757 4.350 -0.002 0.000 0.276 220 E C -1.828 174.696 176.600 -0.128 0.000 0.896 220 E CA -0.576 55.588 56.400 -0.393 0.000 0.774 220 E CB 1.621 31.068 29.700 -0.423 0.000 1.227 220 E HN 0.223 nan 8.360 nan 0.000 0.413 221 V N 3.101 123.168 119.914 0.254 0.000 2.334 221 V HA 0.531 4.650 4.120 -0.002 0.000 0.281 221 V C 0.092 176.387 176.094 0.335 0.000 1.016 221 V CA -0.598 61.882 62.300 0.300 0.000 0.832 221 V CB 1.061 33.069 31.823 0.308 0.000 0.999 221 V HN 0.764 nan 8.190 nan 0.000 0.439 222 A N 3.795 126.747 122.820 0.220 0.000 2.362 222 A HA 0.660 4.978 4.320 -0.002 0.000 0.276 222 A C 0.247 177.926 177.584 0.158 0.000 1.153 222 A CA -0.023 52.121 52.037 0.178 0.000 0.813 222 A CB 0.603 19.702 19.000 0.165 0.000 1.081 222 A HN 0.683 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 4.722 4.350 -0.002 0.000 0.287 223 T C 0.129 174.857 174.700 0.048 0.000 1.003 223 T CA -0.583 61.577 62.100 0.100 0.000 0.977 223 T CB 0.625 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 0.190 4.528 4.340 -0.002 0.000 0.275 224 R C 0.390 176.613 176.300 -0.128 0.000 1.018 224 R CA -0.198 55.849 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 2.379 122.313 119.950 -0.027 0.000 2.587 225 F HA 0.162 4.687 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 -0.375 57.607 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 -1.585 117.291 118.700 0.293 0.000 3.106 226 N HA 0.200 4.938 4.740 -0.002 0.000 0.253 226 N C -1.517 174.137 175.510 0.239 0.000 1.506 226 N CA -0.022 53.146 53.050 0.196 0.000 0.876 226 N CB 1.975 40.499 38.487 0.062 0.000 1.452 226 N HN 0.952 nan 8.380 nan 0.000 0.542 227 T N -0.981 113.674 114.554 0.168 0.000 2.918 227 T HA 0.138 4.486 4.350 -0.002 0.000 0.302 227 T C 1.868 176.656 174.700 0.147 0.000 1.045 227 T CA -0.118 62.073 62.100 0.153 0.000 1.114 227 T CB 0.624 69.559 68.868 0.112 0.000 0.965 227 T HN 0.567 nan 8.240 nan 0.000 0.540 228 M N 2.066 121.777 119.600 0.184 0.000 2.706 228 M HA -0.234 4.245 4.480 -0.002 0.000 0.266 228 M C 2.208 178.554 176.300 0.076 0.000 1.060 228 M CA 2.824 58.166 55.300 0.070 0.000 1.070 228 M CB -1.084 31.583 32.600 0.113 0.000 1.241 228 M HN 0.904 nan 8.290 nan 0.000 0.488 229 T N 0.219 114.847 114.554 0.123 0.000 2.881 229 T HA -0.161 4.187 4.350 -0.002 0.000 0.270 229 T C 1.793 176.583 174.700 0.150 0.000 1.068 229 T CA 1.279 63.483 62.100 0.174 0.000 1.131 229 T CB -0.266 68.712 68.868 0.182 0.000 0.871 229 T HN 0.361 nan 8.240 nan 0.000 0.479 230 K N 0.833 121.300 120.400 0.111 0.000 2.103 230 K HA -0.055 4.264 4.320 -0.002 0.000 0.204 230 K C 2.355 178.999 176.600 0.073 0.000 1.052 230 K CA 1.018 57.359 56.287 0.090 0.000 0.945 230 K CB -0.071 32.472 32.500 0.071 0.000 0.722 230 K HN 0.050 nan 8.250 nan 0.000 0.443 231 K N 0.930 121.376 120.400 0.076 0.000 2.057 231 K HA -0.023 4.296 4.320 -0.002 0.000 0.206 231 K C 1.754 178.411 176.600 0.094 0.000 1.050 231 K CA 1.443 57.779 56.287 0.082 0.000 0.935 231 K CB -0.424 32.117 32.500 0.069 0.000 0.715 231 K HN 0.152 nan 8.250 nan 0.000 0.439 232 A N 1.262 124.114 122.820 0.053 0.000 1.908 232 A HA -0.204 4.115 4.320 -0.002 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 17.780 19.000 -0.773 0.000 0.818 232 A HN 0.441 nan 8.150 nan 0.000 0.445 233 D N -0.136 120.201 120.400 -0.105 0.000 2.144 233 D HA -0.137 4.502 4.640 -0.002 0.000 0.199 233 D C 1.786 178.099 176.300 0.022 0.000 0.984 233 D CA 1.391 55.419 54.000 0.047 0.000 0.834 233 D CB -0.540 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 4.230 4.350 -0.002 0.000 0.195 234 E C 2.019 178.651 176.600 0.054 0.000 0.990 234 E CA 0.261 56.691 56.400 0.051 0.000 0.821 234 E CB 0.135 29.868 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 -0.002 0.000 0.245 235 I C 2.325 178.411 176.117 -0.052 0.000 1.102 235 I CA 1.260 62.517 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 4.218 4.340 -0.002 0.000 0.202 236 Q C 2.386 178.415 176.000 0.049 0.000 0.977 236 Q CA 1.372 57.168 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 -0.382 120.232 120.570 0.073 0.000 2.286 237 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 237 I C 2.280 178.495 176.117 0.163 0.000 1.104 237 I CA 0.851 62.225 61.300 0.123 0.000 1.397 237 I CB -0.361 37.696 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 2.539 178.392 175.900 -0.079 0.000 1.159 238 Y CA 1.879 59.961 58.100 -0.030 0.000 1.125 238 Y CB -0.192 38.238 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 0.063 0.000 2.063 239 K HA -0.268 4.050 4.320 -0.002 0.000 0.208 239 K C 2.023 178.589 176.600 -0.056 0.000 1.048 239 K CA 1.811 57.984 56.287 -0.190 0.000 0.928 239 K CB -0.659 31.602 32.500 -0.398 0.000 0.713 239 K HN 0.443 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 -0.002 0.000 0.288 240 Y C 2.001 177.897 175.900 -0.007 0.000 1.146 240 Y CA 1.035 59.142 58.100 0.012 0.000 1.164 240 Y CB -0.291 38.187 38.460 0.029 0.000 0.982 240 Y HN -0.248 nan 8.280 nan 0.000 0.515 241 V N -1.068 118.849 119.914 0.005 0.000 2.307 241 V HA -0.285 3.833 4.120 -0.002 0.000 0.245 241 V C 2.383 178.337 176.094 -0.233 0.000 1.045 241 V CA 1.667 63.950 62.300 -0.028 0.000 1.024 241 V CB -0.852 30.981 31.823 0.017 0.000 0.651 241 V HN 0.318 nan 8.190 nan 0.000 0.449 242 V N -0.258 119.433 119.914 -0.373 0.000 2.255 242 V HA -0.337 3.782 4.120 -0.002 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 30.448 31.823 -0.820 0.000 0.641 242 V HN 0.658 nan 8.190 nan 0.000 0.445 243 H N -0.238 118.695 119.070 -0.228 0.000 2.352 243 H HA -0.166 4.389 4.556 -0.002 0.000 0.299 243 H C 2.269 177.411 175.328 -0.311 0.000 1.097 243 H CA 1.936 57.865 56.048 -0.199 0.000 1.311 243 H CB 0.026 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 -0.545 117.887 118.700 -0.446 0.000 2.333 244 N HA -0.074 4.664 4.740 -0.002 0.000 0.178 244 N C 1.749 176.921 175.510 -0.563 0.000 1.018 244 N CA 0.477 53.075 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 0.024 nan 8.380 nan 0.000 0.434 245 V N 1.004 120.707 119.914 -0.351 0.000 2.358 245 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 245 V C 2.291 178.423 176.094 0.064 0.000 1.047 245 V CA 1.808 64.097 62.300 -0.018 0.000 1.035 245 V CB -0.927 30.895 31.823 -0.001 0.000 0.658 245 V HN 0.330 nan 8.190 nan 0.000 0.452 246 A N -0.818 121.959 122.820 -0.071 0.000 1.892 246 A HA -0.339 3.979 4.320 -0.002 0.000 0.218 246 A C 2.250 179.886 177.584 0.087 0.000 1.188 246 A CA 2.278 54.305 52.037 -0.018 0.000 0.631 246 A CB -0.997 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 -0.251 118.790 119.070 -0.049 0.000 2.352 247 H HA -0.087 4.467 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 1.914 57.936 56.048 -0.045 0.000 1.311 247 H CB -0.045 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 -0.564 119.996 120.500 0.100 0.000 2.120 248 R HA -0.134 4.204 4.340 -0.002 0.000 0.234 248 R C 1.962 178.222 176.300 -0.067 0.000 1.123 248 R CA 1.142 57.264 56.100 0.038 0.000 0.975 248 R CB -0.275 30.081 30.300 0.095 0.000 0.866 248 R HN 0.243 nan 8.270 nan 0.000 0.446 249 F N -0.144 119.769 119.950 -0.061 0.000 2.811 249 F HA 0.143 4.669 4.527 -0.003 0.000 0.301 249 F C 1.634 177.391 175.800 -0.071 0.000 1.151 249 F CA 0.902 58.869 58.000 -0.054 0.000 1.412 249 F CB 0.264 39.239 39.000 -0.043 0.000 1.113 249 F HN 0.237 nan 8.300 nan 0.000 0.579 250 G N 0.047 108.845 108.800 -0.004 0.000 2.159 250 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.256 250 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.256 250 G C 0.693 175.590 174.900 -0.005 0.000 0.977 250 G CA -0.026 45.040 45.100 -0.057 0.000 0.652 250 G HN 0.232 nan 8.290 nan 0.000 0.531 251 K N -0.403 120.021 120.400 0.040 0.000 2.240 251 K HA 0.729 5.048 4.320 -0.002 0.000 0.237 251 K C -0.298 176.338 176.600 0.059 0.000 1.027 251 K CA -0.043 56.283 56.287 0.067 0.000 0.937 251 K CB 1.456 34.000 32.500 0.074 0.000 1.171 251 K HN 0.183 nan 8.250 nan 0.000 0.479 252 T N -0.362 114.252 114.554 0.100 0.000 2.937 252 T HA 0.571 4.920 4.350 -0.002 0.000 0.297 252 T C -1.419 173.323 174.700 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 3.356 126.203 122.820 0.044 0.000 2.312 253 A HA 0.826 5.145 4.320 -0.002 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 20.337 19.000 -0.208 0.000 1.170 253 A HN 0.834 nan 8.150 nan 0.000 0.490 254 T N 0.490 114.950 114.554 -0.157 0.000 2.952 254 T HA 0.542 4.891 4.350 -0.002 0.000 0.305 254 T C -0.881 173.712 174.700 -0.178 0.000 1.064 254 T CA -0.284 61.798 62.100 -0.029 0.000 1.008 254 T CB 0.310 69.237 68.868 0.097 0.000 1.078 254 T HN 0.358 nan 8.240 nan 0.000 0.459 255 F N 3.780 123.872 119.950 0.237 0.000 2.660 255 F HA 0.352 4.877 4.527 -0.003 0.000 0.302 255 F C 1.246 177.165 175.800 0.198 0.000 1.103 255 F CA -0.605 57.520 58.000 0.209 0.000 1.340 255 F CB -0.031 39.064 39.000 0.157 0.000 1.048 255 F HN 0.510 nan 8.300 nan 0.000 0.551 256 M N -0.125 119.649 119.600 0.290 0.000 2.243 256 M HA 0.295 4.774 4.480 -0.002 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 -0.048 nan 4.420 nan 0.000 0.216 257 P C -0.283 177.139 177.300 0.204 0.000 1.153 257 P CA 1.542 64.755 63.100 0.189 0.000 0.848 257 P CB 0.154 31.927 31.700 0.121 0.000 0.787 258 K N -0.799 119.700 120.400 0.165 0.000 2.827 258 K HA 0.223 4.541 4.320 -0.002 0.000 0.186 258 K C -2.186 174.475 176.600 0.102 0.000 1.093 258 K CA -2.071 54.306 56.287 0.150 0.000 0.993 258 K CB 0.390 32.973 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 -0.177 177.106 177.300 -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 -0.563 119.021 119.600 -0.026 0.000 2.321 260 M HA 0.345 4.823 4.480 -0.002 0.000 0.315 260 M C -0.522 175.849 176.300 0.119 0.000 1.052 260 M CA -1.157 54.157 55.300 0.024 0.000 0.936 260 M CB 2.383 34.994 32.600 0.018 0.000 1.639 260 M HN -0.251 nan 8.290 nan 0.000 0.433 261 F N 2.197 122.155 119.950 0.014 0.000 2.443 261 F HA 0.546 5.072 4.527 -0.002 0.000 0.353 261 F C 1.055 176.886 175.800 0.052 0.000 1.101 261 F CA 1.236 59.260 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 2.949 111.260 108.800 -0.814 0.000 2.159 262 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.227 262 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.227 262 G C -0.623 174.177 174.900 -0.167 0.000 0.986 262 G CA 0.117 44.890 45.100 -0.546 0.000 0.651 262 G HN 0.866 nan 8.290 nan 0.000 0.523 263 D N -0.724 119.630 120.400 -0.077 0.000 2.643 263 D HA 0.296 4.935 4.640 -0.002 0.000 0.283 263 D C -0.166 176.199 176.300 0.108 0.000 1.242 263 D CA -0.618 53.416 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 0.045 nan 8.370 nan 0.000 0.444 264 N N -0.443 118.355 118.700 0.163 0.000 2.294 264 N HA 0.175 4.913 4.740 -0.002 0.000 0.248 264 N C -0.075 175.615 175.510 0.300 0.000 1.242 264 N CA 0.716 53.880 53.050 0.189 0.000 0.848 264 N CB 0.408 38.993 38.487 0.164 0.000 1.084 264 N HN 0.361 nan 8.380 nan 0.000 0.457 265 G N 0.611 109.548 108.800 0.228 0.000 2.434 265 G HA2 0.280 4.238 3.960 -0.002 0.000 0.330 265 G HA3 0.280 4.238 3.960 -0.002 0.000 0.330 265 G C -0.862 174.185 174.900 0.246 0.000 1.155 265 G CA -0.458 44.806 45.100 0.273 0.000 0.917 265 G HN 0.467 nan 8.290 nan 0.000 0.493 266 S N -0.158 115.716 115.700 0.289 0.000 2.411 266 S HA 0.561 5.029 4.470 -0.002 0.000 0.294 266 S C 0.663 175.388 174.600 0.208 0.000 1.115 266 S CA -0.352 57.972 58.200 0.206 0.000 1.071 266 S CB 0.930 64.279 63.200 0.249 0.000 0.967 266 S HN 0.900 nan 8.310 nan 0.000 0.488 267 G N 2.038 110.959 108.800 0.202 0.000 2.471 267 G HA2 0.618 4.577 3.960 -0.002 0.000 0.332 267 G HA3 0.618 4.577 3.960 -0.002 0.000 0.332 267 G C -0.762 174.297 174.900 0.266 0.000 1.176 267 G CA -0.706 44.533 45.100 0.232 0.000 0.949 267 G HN 0.620 nan 8.290 nan 0.000 0.488 268 M N 2.327 122.079 119.600 0.253 0.000 2.065 268 M HA 0.276 4.755 4.480 -0.002 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 0.069 32.765 32.600 0.161 0.000 1.383 268 M HN 0.654 nan 8.290 nan 0.000 0.381 269 H N 2.305 121.409 119.070 0.057 0.000 2.722 269 H HA 0.164 4.719 4.556 -0.002 0.000 0.328 269 H C -0.407 174.932 175.328 0.018 0.000 1.067 269 H CA -0.566 55.479 56.048 -0.004 0.000 1.447 269 H CB 0.846 30.574 29.762 -0.056 0.000 1.469 269 H HN 0.622 nan 8.280 nan 0.000 0.544 270 C N 5.256 124.610 119.300 0.090 0.000 2.246 270 C HA 0.116 4.574 4.460 -0.002 0.000 0.329 270 C C 0.710 175.680 174.990 -0.033 0.000 1.221 270 C CA -0.713 58.362 59.018 0.096 0.000 1.697 270 C CB -1.043 26.805 27.740 0.179 0.000 2.312 270 C HN 0.765 nan 8.230 nan 0.000 0.509 271 H N 3.514 122.563 119.070 -0.034 0.000 2.646 271 H HA 0.368 4.923 4.556 -0.002 0.000 0.325 271 H C -0.153 174.999 175.328 -0.293 0.000 1.075 271 H CA 0.542 56.524 56.048 -0.110 0.000 1.421 271 H CB 0.863 30.576 29.762 -0.083 0.000 1.461 271 H HN 0.573 nan 8.280 nan 0.000 0.525 272 M N 1.484 120.951 119.600 -0.221 0.000 2.530 272 M HA 0.303 4.782 4.480 -0.002 0.000 0.307 272 M C -0.299 175.696 176.300 -0.507 0.000 1.161 272 M CA -0.514 54.471 55.300 -0.526 0.000 0.903 272 M CB 2.540 34.780 32.600 -0.600 0.000 1.711 272 M HN 0.384 nan 8.290 nan 0.000 0.451 273 S N 1.721 116.945 115.700 -0.794 0.000 2.537 273 S HA 0.745 5.213 4.470 -0.002 0.000 0.270 273 S C -1.788 172.114 174.600 -1.164 0.000 1.142 273 S CA -0.710 56.802 58.200 -1.146 0.000 0.870 273 S CB 1.283 64.043 63.200 -0.733 0.000 1.112 273 S HN 0.668 nan 8.310 nan 0.000 0.466 274 L N 2.760 123.058 121.223 -1.541 0.000 2.334 274 L HA 0.914 5.253 4.340 -0.002 0.000 0.276 274 L C -0.177 176.432 176.870 -0.435 0.000 1.014 274 L CA -0.645 53.736 54.840 -0.766 0.000 0.815 274 L CB 1.824 43.560 42.059 -0.538 0.000 1.268 274 L HN 0.800 nan 8.230 nan 0.000 0.428 275 A N 2.962 125.639 122.820 -0.240 0.000 2.427 275 A HA 0.675 4.994 4.320 -0.002 0.000 0.298 275 A C -1.238 176.304 177.584 -0.070 0.000 1.036 275 A CA -0.632 51.317 52.037 -0.145 0.000 0.701 275 A CB 1.784 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 1.829 122.202 120.400 -0.044 0.000 2.207 276 K HA 0.436 4.754 4.320 -0.002 0.000 0.255 276 K C -0.053 176.536 176.600 -0.018 0.000 0.941 276 K CA -0.456 55.819 56.287 -0.019 0.000 0.825 276 K CB 0.606 33.104 32.500 -0.003 0.000 1.119 276 K HN 0.608 nan 8.250 nan 0.000 0.430 277 N N 3.006 121.700 118.700 -0.011 0.000 2.745 277 N HA -0.245 4.493 4.740 -0.002 0.000 0.271 277 N C 0.378 175.880 175.510 -0.013 0.000 0.960 277 N CA 1.605 54.650 53.050 -0.009 0.000 0.833 277 N CB -1.204 37.280 38.487 -0.005 0.000 0.919 277 N HN 1.013 nan 8.380 nan 0.000 0.566 278 G N -1.423 107.366 108.800 -0.017 0.000 2.168 278 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.263 278 G HA3 -0.334 3.624 3.960 -0.002 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 -2.258 112.275 114.554 -0.035 0.000 2.841 279 T HA 0.578 4.927 4.350 -0.002 0.000 0.283 279 T C -0.398 174.267 174.700 -0.060 0.000 1.000 279 T CA -0.547 61.530 62.100 -0.040 0.000 0.977 279 T CB 2.074 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 2.475 121.133 118.700 -0.070 0.000 2.448 280 N HA 0.105 4.843 4.740 -0.002 0.000 0.250 280 N C 0.827 176.316 175.510 -0.035 0.000 1.136 280 N CA -0.898 52.093 53.050 -0.098 0.000 0.953 280 N CB -0.141 38.277 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 2.189 281 L HA -0.127 4.211 4.340 -0.002 0.000 0.214 281 L C 1.413 178.429 176.870 0.243 0.000 1.097 281 L CA 1.217 56.111 54.840 0.090 0.000 0.764 281 L CB -0.648 41.485 42.059 0.124 0.000 0.900 281 L HN 0.516 nan 8.230 nan 0.000 0.436 282 F N -1.457 118.411 119.950 -0.137 0.000 2.558 282 F HA 0.112 4.637 4.527 -0.003 0.000 0.298 282 F C 1.796 177.524 175.800 -0.120 0.000 1.119 282 F CA -0.316 57.594 58.000 -0.150 0.000 1.451 282 F CB -0.834 38.044 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 0.582 5.051 4.470 -0.002 0.000 0.271 283 S C 0.382 174.979 174.600 -0.006 0.000 1.326 283 S CA 0.357 58.563 58.200 0.010 0.000 1.024 283 S CB 0.675 63.870 63.200 -0.010 0.000 0.921 283 S HN 0.501 nan 8.310 nan 0.000 0.527 284 G N 2.965 111.752 108.800 -0.022 0.000 2.356 284 G HA2 0.226 4.185 3.960 -0.002 0.000 0.281 284 G HA3 0.226 4.185 3.960 -0.002 0.000 0.281 284 G C -0.758 174.127 174.900 -0.025 0.000 1.246 284 G CA 0.143 45.229 45.100 -0.023 0.000 0.889 284 G HN 0.623 nan 8.290 nan 0.000 0.486 285 D N 0.218 120.606 120.400 -0.020 0.000 2.306 285 D HA 0.207 4.846 4.640 -0.002 0.000 0.282 285 D C 0.603 176.900 176.300 -0.006 0.000 1.195 285 D CA 0.352 54.345 54.000 -0.011 0.000 0.955 285 D CB -0.575 40.224 40.800 -0.003 0.000 0.921 285 D HN 0.567 nan 8.370 nan 0.000 0.269 286 K N -1.104 119.304 120.400 0.013 0.000 2.402 286 K HA -0.308 4.010 4.320 -0.002 0.000 0.294 286 K C 0.125 176.787 176.600 0.103 0.000 1.526 286 K CA 0.631 56.946 56.287 0.048 0.000 0.866 286 K CB -1.812 30.692 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 0.152 4.700 4.550 -0.002 0.000 0.329 287 Y C 1.060 176.974 175.900 0.023 0.000 1.211 287 Y CA 0.997 59.124 58.100 0.046 0.000 1.512 287 Y CB -0.305 38.236 38.460 0.135 0.000 1.249 287 Y HN 0.679 nan 8.280 nan 0.000 0.549 288 A N 4.328 126.872 122.820 -0.459 0.000 2.748 288 A HA -0.089 4.229 4.320 -0.002 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 2.500 nan 8.150 nan 0.000 0.500 289 G N -3.070 105.656 108.800 -0.124 0.000 2.176 289 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.253 289 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.253 289 G C 0.145 175.006 174.900 -0.064 0.000 0.979 289 G CA 0.414 45.468 45.100 -0.078 0.000 0.641 289 G HN 1.381 nan 8.290 nan 0.000 0.530 290 L N 1.600 122.780 121.223 -0.071 0.000 2.418 290 L HA 0.571 4.909 4.340 -0.002 0.000 0.265 290 L C 1.472 178.286 176.870 -0.094 0.000 1.143 290 L CA -0.076 54.711 54.840 -0.089 0.000 0.809 290 L CB 1.304 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 -0.056 115.570 115.700 -0.124 0.000 2.645 291 S HA 0.105 4.573 4.470 -0.002 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 -0.123 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 0.373 120.446 120.200 -0.211 0.000 2.153 292 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 292 E C 2.038 178.274 176.600 -0.608 0.000 0.988 292 E CA 1.462 57.624 56.400 -0.396 0.000 0.811 292 E CB -0.376 29.187 29.700 -0.228 0.000 0.746 292 E HN 0.771 nan 8.360 nan 0.000 0.466 293 Q N -0.224 119.412 119.800 -0.273 0.000 2.061 293 Q HA -0.127 4.211 4.340 -0.002 0.000 0.204 293 Q C 1.990 177.848 176.000 -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 -0.288 122.251 122.820 -0.469 0.000 1.877 294 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 294 A C 1.951 179.170 177.584 -0.608 0.000 1.186 294 A CA 1.385 52.877 52.037 -0.907 0.000 0.620 294 A CB -0.775 17.684 19.000 -0.901 0.000 0.822 294 A HN 0.419 nan 8.150 nan 0.000 0.443 295 L N -1.293 119.592 121.223 -0.564 0.000 2.042 295 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 295 L C 2.420 179.021 176.870 -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 -2.619 117.554 120.300 -0.211 0.000 2.293 296 Y HA -0.244 4.305 4.550 -0.002 0.000 0.291 296 Y C 2.476 178.325 175.900 -0.084 0.000 1.137 296 Y CA 0.473 58.498 58.100 -0.125 0.000 1.202 296 Y CB -1.258 37.178 38.460 -0.041 0.000 0.990 296 Y HN 0.166 nan 8.280 nan 0.000 0.537 297 Y N 0.293 120.546 120.300 -0.078 0.000 2.097 297 Y HA -0.271 4.278 4.550 -0.002 0.000 0.282 297 Y C 2.347 178.192 175.900 -0.092 0.000 1.152 297 Y CA 1.714 59.774 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 -0.399 120.157 120.570 -0.022 0.000 2.151 298 I HA -0.366 3.802 4.170 -0.002 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 0.408 109.142 108.800 -0.110 0.000 2.442 299 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.219 299 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.219 299 G C 1.684 176.545 174.900 -0.066 0.000 1.141 299 G CA 0.943 46.007 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 -0.066 0.000 2.402 300 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.216 300 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.216 300 G C 1.784 176.655 174.900 -0.047 0.000 1.162 300 G CA 1.119 46.185 45.100 -0.058 0.000 0.777 300 G HN 0.314 nan 8.290 nan 0.000 0.539 301 V N 1.331 121.196 119.914 -0.082 0.000 2.233 301 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 301 V C 2.818 178.935 176.094 0.039 0.000 1.050 301 V CA 1.795 64.102 62.300 0.010 0.000 1.010 301 V CB -0.454 31.407 31.823 0.063 0.000 0.637 301 V HN 0.394 nan 8.190 nan 0.000 0.444 302 I N -0.061 120.519 120.570 0.018 0.000 2.208 302 I HA -0.299 3.869 4.170 -0.002 0.000 0.245 302 I C 2.574 178.633 176.117 -0.096 0.000 1.097 302 I CA 1.976 63.277 61.300 0.002 0.000 1.363 302 I CB -0.453 37.558 38.000 0.019 0.000 1.051 302 I HN 0.292 nan 8.210 nan 0.000 0.413 303 K N 0.544 120.828 120.400 -0.193 0.000 2.103 303 K HA -0.201 4.117 4.320 -0.002 0.000 0.207 303 K C 1.789 178.049 176.600 -0.566 0.000 1.048 303 K CA 1.700 57.749 56.287 -0.397 0.000 0.930 303 K CB -0.128 32.049 32.500 -0.538 0.000 0.716 303 K HN 0.438 nan 8.250 nan 0.000 0.444 304 H N -1.167 117.747 119.070 -0.261 0.000 2.594 304 H HA 0.336 4.891 4.556 -0.003 0.000 0.279 304 H C 1.451 176.692 175.328 -0.144 0.000 1.042 304 H CA 0.448 56.288 56.048 -0.346 0.000 1.177 304 H CB 0.527 29.728 29.762 -0.935 0.000 1.524 304 H HN 0.300 nan 8.280 nan 0.000 0.537 305 A N 2.034 124.849 122.820 -0.010 0.000 1.896 305 A HA -0.281 4.037 4.320 -0.002 0.000 0.220 305 A C 2.288 179.839 177.584 -0.055 0.000 1.206 305 A CA 1.944 53.973 52.037 -0.013 0.000 0.647 305 A CB -0.338 18.594 19.000 -0.113 0.000 0.828 305 A HN 0.306 nan 8.150 nan 0.000 0.455 306 K N -0.678 119.694 120.400 -0.047 0.000 2.147 306 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 306 K C 2.223 178.864 176.600 0.070 0.000 1.049 306 K CA 1.074 57.357 56.287 -0.007 0.000 0.936 306 K CB -0.301 32.193 32.500 -0.011 0.000 0.722 306 K HN 0.504 nan 8.250 nan 0.000 0.446 307 A N 1.261 124.154 122.820 0.122 0.000 1.929 307 A HA -0.062 4.257 4.320 -0.002 0.000 0.216 307 A C 2.060 179.767 177.584 0.204 0.000 1.176 307 A CA 0.882 53.029 52.037 0.184 0.000 0.628 307 A CB -0.402 18.793 19.000 0.324 0.000 0.816 307 A HN 0.139 nan 8.150 nan 0.000 0.444 308 I N 0.244 120.964 120.570 0.249 0.000 2.208 308 I HA -0.316 3.853 4.170 -0.002 0.000 0.245 308 I C 2.138 178.414 176.117 0.264 0.000 1.097 308 I CA 1.633 63.105 61.300 0.286 0.000 1.363 308 I CB -0.598 37.626 38.000 0.375 0.000 1.051 308 I HN 0.424 nan 8.210 nan 0.000 0.413 309 N N 0.833 119.649 118.700 0.194 0.000 2.137 309 N HA -0.199 4.539 4.740 -0.002 0.000 0.190 309 N C 1.899 177.572 175.510 0.272 0.000 1.017 309 N CA 1.191 54.364 53.050 0.206 0.000 0.859 309 N CB -0.217 38.366 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 -0.002 0.000 0.220 310 A C 1.903 179.684 177.584 0.328 0.000 1.160 310 A CA 1.153 53.361 52.037 0.285 0.000 0.653 310 A CB -0.276 18.869 19.000 0.241 0.000 0.801 310 A HN 0.227 nan 8.150 nan 0.000 0.455 311 L N -2.557 118.785 121.223 0.198 0.000 2.467 311 L HA 0.223 4.562 4.340 -0.002 0.000 0.213 311 L C 2.616 179.594 176.870 0.179 0.000 1.053 311 L CA 0.731 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 -0.063 122.889 122.820 0.219 0.000 2.123 312 A HA 0.064 4.383 4.320 -0.002 0.000 0.214 312 A C 0.405 178.109 177.584 0.201 0.000 1.152 312 A CA 0.698 52.871 52.037 0.228 0.000 0.728 312 A CB -0.334 18.876 19.000 0.350 0.000 0.814 312 A HN 0.479 nan 8.150 nan 0.000 0.464 313 N N -0.467 118.343 118.700 0.184 0.000 2.703 313 N HA 0.199 4.938 4.740 -0.002 0.000 0.283 313 N C -2.581 173.013 175.510 0.140 0.000 1.851 313 N CA -0.758 52.328 53.050 0.060 0.000 0.826 313 N CB 1.562 39.959 38.487 -0.150 0.000 1.239 313 N HN 0.164 nan 8.380 nan 0.000 0.495 314 P HA 0.004 nan 4.420 nan 0.000 0.257 314 P C -0.352 177.067 177.300 0.198 0.000 1.281 314 P CA 0.484 63.734 63.100 0.249 0.000 0.826 314 P CB 0.142 32.012 31.700 0.283 0.000 1.237 315 T N -3.916 110.749 114.554 0.185 0.000 2.885 315 T HA 0.320 4.669 4.350 -0.002 0.000 0.285 315 T C 1.408 176.247 174.700 0.232 0.000 1.019 315 T CA -0.091 62.103 62.100 0.158 0.000 1.010 315 T CB 1.292 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 4.117 4.350 -0.002 0.000 0.269 316 T C 1.697 176.545 174.700 0.247 0.000 1.040 316 T CA 1.626 63.863 62.100 0.229 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 -0.002 0.000 0.185 317 N C 1.865 177.437 175.510 0.104 0.000 1.014 317 N CA 1.237 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 -0.002 0.000 0.230 318 S C 1.284 175.707 174.600 -0.296 0.000 1.035 318 S CA 1.149 59.257 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 1.014 121.369 120.300 0.092 0.000 2.561 319 Y HA 0.130 4.679 4.550 -0.002 0.000 0.291 319 Y C 2.052 178.005 175.900 0.089 0.000 1.141 319 Y CA 0.384 58.531 58.100 0.079 0.000 1.303 319 Y CB -0.104 38.393 38.460 0.062 0.000 1.015 319 Y HN 0.021 nan 8.280 nan 0.000 0.547 320 K N 0.268 120.778 120.400 0.184 0.000 2.283 320 K HA -0.104 4.214 4.320 -0.002 0.000 0.202 320 K C 2.098 178.782 176.600 0.140 0.000 1.048 320 K CA 0.791 57.181 56.287 0.171 0.000 0.948 320 K CB -0.058 32.547 32.500 0.176 0.000 0.742 320 K HN 0.230 nan 8.250 nan 0.000 0.458 321 R N 0.179 120.738 120.500 0.098 0.000 2.066 321 R HA 0.095 4.434 4.340 -0.002 0.000 0.224 321 R C 0.323 176.664 176.300 0.068 0.000 1.122 321 R CA 0.623 56.773 56.100 0.083 0.000 0.974 321 R CB 0.022 30.366 30.300 0.074 0.000 0.871 321 R HN 0.058 nan 8.270 nan 0.000 0.435 322 L N 3.674 124.922 121.223 0.042 0.000 2.533 322 L HA 0.181 4.520 4.340 -0.002 0.000 0.239 322 L C -0.626 176.304 176.870 0.100 0.000 1.376 322 L CA -0.635 54.239 54.840 0.056 0.000 1.240 322 L CB 0.439 42.505 42.059 0.010 0.000 1.487 322 L HN 0.089 nan 8.230 nan 0.000 0.419 323 V N -1.795 118.174 119.914 0.091 0.000 2.715 323 V HA 0.654 4.772 4.120 -0.002 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 0.789 32.676 31.823 0.108 0.000 1.007 323 V HN 0.211 nan 8.190 nan 0.000 0.437 330 V N -3.421 116.522 119.914 0.048 0.000 2.878 330 V HA 0.220 4.338 4.120 -0.002 0.000 0.250 330 V C 1.034 177.138 176.094 0.016 0.000 1.075 330 V CA 0.519 62.836 62.300 0.028 0.000 1.096 330 V CB -0.408 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 2.356 121.973 119.600 0.028 0.000 2.364 331 M HA 0.303 4.781 4.480 -0.002 0.000 0.342 331 M C -0.458 175.867 176.300 0.042 0.000 1.601 331 M CA -0.294 55.020 55.300 0.023 0.000 1.156 331 M CB 0.261 32.871 32.600 0.017 0.000 1.912 331 M HN 0.122 nan 8.290 nan 0.000 0.460 332 L N 4.651 125.892 121.223 0.029 0.000 2.505 332 L HA 0.412 4.750 4.340 -0.002 0.000 0.279 332 L C 0.143 177.053 176.870 0.066 0.000 1.211 332 L CA -0.036 54.838 54.840 0.058 0.000 1.059 332 L CB -1.823 40.249 42.059 0.022 0.000 1.340 332 L HN 0.773 nan 8.230 nan 0.000 0.447 333 A N 3.490 126.363 122.820 0.089 0.000 2.547 333 A HA 0.660 4.979 4.320 -0.002 0.000 0.297 333 A C -1.284 176.379 177.584 0.132 0.000 1.056 333 A CA -0.702 51.377 52.037 0.070 0.000 0.688 333 A CB 1.052 20.041 19.000 -0.018 0.000 1.282 333 A HN 0.390 nan 8.150 nan 0.000 0.400 334 Y N 0.143 120.437 120.300 -0.011 0.000 2.352 334 Y HA 0.875 5.424 4.550 -0.003 0.000 0.326 334 Y C 0.203 176.112 175.900 0.014 0.000 1.166 334 Y CA -1.083 57.023 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 0.999 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 5.084 4.470 -0.002 0.000 0.277 335 S C -0.175 174.594 174.600 0.282 0.000 1.143 335 S CA -0.171 58.146 58.200 0.195 0.000 0.865 335 S CB 0.939 64.166 63.200 0.046 0.000 1.102 335 S HN 1.309 nan 8.310 nan 0.000 0.454 336 A N 2.943 125.965 122.820 0.336 0.000 2.030 336 A HA 0.275 4.593 4.320 -0.002 0.000 0.215 336 A C 1.829 179.466 177.584 0.089 0.000 1.164 336 A CA 0.644 52.753 52.037 0.119 0.000 0.697 336 A CB -0.250 18.719 19.000 -0.051 0.000 0.827 336 A HN 0.671 nan 8.150 nan 0.000 0.457 337 R N 0.213 120.781 120.500 0.115 0.000 2.041 337 R HA 0.085 4.424 4.340 -0.002 0.000 0.221 337 R C 0.671 176.997 176.300 0.043 0.000 1.196 337 R CA 0.781 56.919 56.100 0.064 0.000 0.969 337 R CB -0.889 29.447 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 -0.002 0.000 0.291 338 N C -0.788 174.737 175.510 0.025 0.000 1.257 338 N CA 0.251 53.311 53.050 0.017 0.000 1.043 338 N CB 0.168 38.652 38.487 -0.004 0.000 1.441 338 N HN 0.040 nan 8.380 nan 0.000 0.490 339 R N 2.095 122.609 120.500 0.023 0.000 2.878 339 R HA 0.050 4.388 4.340 -0.002 0.000 0.239 339 R C 0.455 176.767 176.300 0.021 0.000 1.515 339 R CA 0.017 56.134 56.100 0.027 0.000 1.210 339 R CB -0.283 30.030 30.300 0.021 0.000 1.209 339 R HN 0.622 nan 8.270 nan 0.000 0.610 340 S N -0.370 115.345 115.700 0.025 0.000 1.946 340 S HA 0.021 4.490 4.470 -0.002 0.000 0.223 340 S C 0.111 174.729 174.600 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 2.456 125.294 122.820 0.031 0.000 2.454 341 A HA 0.584 4.902 4.320 -0.002 0.000 0.260 341 A C 1.316 178.942 177.584 0.069 0.000 1.106 341 A CA 0.422 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 2.356 118.118 115.700 0.103 0.000 2.515 342 S HA 0.040 4.509 4.470 -0.002 0.000 0.231 342 S C 0.526 175.193 174.600 0.113 0.000 0.987 342 S CA 0.492 58.780 58.200 0.147 0.000 0.936 342 S CB -0.237 63.157 63.200 0.322 0.000 0.766 342 S HN 0.524 nan 8.310 nan 0.000 0.528 343 I N 2.885 123.527 120.570 0.119 0.000 2.371 343 I HA 0.397 4.566 4.170 -0.002 0.000 0.282 343 I C 0.156 176.339 176.117 0.111 0.000 1.031 343 I CA -0.368 60.994 61.300 0.103 0.000 1.180 343 I CB 0.891 38.984 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 -0.002 0.000 0.311 344 R C -0.979 175.369 176.300 0.079 0.000 1.004 344 R CA -0.598 55.548 56.100 0.076 0.000 0.902 344 R CB 1.306 31.635 30.300 0.049 0.000 1.073 344 R HN 0.370 nan 8.270 nan 0.000 0.457 345 I N 6.815 127.456 120.570 0.118 0.000 2.287 345 I HA 0.278 4.447 4.170 -0.002 0.000 0.290 345 I C -2.112 174.033 176.117 0.047 0.000 1.069 345 I CA -3.039 58.311 61.300 0.083 0.000 1.237 345 I CB 0.740 38.804 38.000 0.106 0.000 1.418 345 I HN 0.491 nan 8.210 nan 0.000 0.481 346 P HA 0.039 nan 4.420 nan 0.000 0.267 346 P C -0.003 177.307 177.300 0.016 0.000 1.205 346 P CA -0.171 62.969 63.100 0.068 0.000 0.765 346 P CB 0.585 32.371 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 4.079 4.120 -0.002 0.000 0.244 347 V C 1.738 177.824 176.094 -0.014 0.000 1.160 347 V CA 0.444 62.730 62.300 -0.023 0.000 1.127 347 V CB 0.249 32.059 31.823 -0.023 0.000 1.253 347 V HN 0.476 nan 8.190 nan 0.000 0.496 348 V N 5.079 124.980 119.914 -0.023 0.000 2.427 348 V HA -0.125 3.994 4.120 -0.002 0.000 0.248 348 V C 2.153 178.232 176.094 -0.025 0.000 1.051 348 V CA 2.465 64.751 62.300 -0.024 0.000 1.048 348 V CB 0.075 31.877 31.823 -0.034 0.000 0.666 348 V HN 1.175 nan 8.190 nan 0.000 0.456 349 A N -1.071 121.731 122.820 -0.031 0.000 2.066 349 A HA -0.343 3.975 4.320 -0.002 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 -2.186 16.802 19.000 -0.021 0.000 1.434 349 A HN 0.886 nan 8.150 nan 0.000 0.706 350 S N 0.231 115.916 115.700 -0.024 0.000 2.658 350 S HA 0.344 4.812 4.470 -0.002 0.000 0.249 350 S C -0.188 174.395 174.600 -0.029 0.000 1.363 350 S CA 0.008 58.194 58.200 -0.023 0.000 0.964 350 S CB 0.281 63.468 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 -0.313 176.966 177.300 -0.035 0.000 1.152 351 P CA 1.172 64.254 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 -2.180 118.193 120.400 -0.044 0.000 2.652 352 K HA 0.426 4.745 4.320 -0.002 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 31.599 32.500 -0.047 0.000 0.985 352 K HN -0.013 nan 8.250 nan 0.000 0.508 353 A N 1.097 123.866 122.820 -0.086 0.000 2.281 353 A HA 0.177 4.495 4.320 -0.002 0.000 0.231 353 A C 0.439 177.958 177.584 -0.107 0.000 1.317 353 A CA -0.120 51.843 52.037 -0.124 0.000 0.959 353 A CB -0.487 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 1.680 122.135 120.500 -0.075 0.000 2.522 354 R HA 0.282 4.621 4.340 -0.002 0.000 0.284 354 R C 0.481 176.773 176.300 -0.013 0.000 1.032 354 R CA 0.737 56.816 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 3.792 124.311 120.500 0.032 0.000 2.716 355 R HA 0.403 4.741 4.340 -0.002 0.000 0.271 355 R C -0.949 175.424 176.300 0.122 0.000 1.028 355 R CA -1.012 55.141 56.100 0.088 0.000 0.883 355 R CB 0.606 30.889 30.300 -0.027 0.000 1.250 355 R HN 0.550 nan 8.270 nan 0.000 0.465 356 I N -1.947 118.711 120.570 0.146 0.000 2.577 356 I HA 0.550 4.718 4.170 -0.002 0.000 0.305 356 I C -0.578 175.546 176.117 0.012 0.000 0.986 356 I CA -0.687 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 4.308 124.473 120.200 -0.058 0.000 2.182 357 E HA 0.405 4.753 4.350 -0.002 0.000 0.258 357 E C -1.621 174.881 176.600 -0.163 0.000 0.879 357 E CA -0.751 55.505 56.400 -0.240 0.000 0.754 357 E CB 2.116 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 6.347 126.149 119.914 -0.187 0.000 2.368 358 V HA 0.186 4.305 4.120 -0.002 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 -0.269 0.000 0.899 358 V CB 0.909 32.505 31.823 -0.378 0.000 1.006 358 V HN 0.723 nan 8.190 nan 0.000 0.470 359 R N 3.501 123.793 120.500 -0.346 0.000 2.236 359 R HA -0.028 4.310 4.340 -0.002 0.000 0.208 359 R C 1.735 177.753 176.300 -0.469 0.000 1.036 359 R CA 0.899 56.633 56.100 -0.610 0.000 1.001 359 R CB -0.079 29.968 30.300 -0.422 0.000 0.896 359 R HN 0.863 nan 8.270 nan 0.000 0.464 360 F N 0.670 120.518 119.950 -0.170 0.000 2.456 360 F HA 0.301 4.827 4.527 -0.002 0.000 0.298 360 F C -1.718 174.059 175.800 -0.038 0.000 1.104 360 F CA -1.588 56.357 58.000 -0.091 0.000 1.435 360 F CB -1.671 37.313 39.000 -0.028 0.000 1.078 360 F HN -0.214 nan 8.300 nan 0.000 0.546 361 P HA 0.209 nan 4.420 nan 0.000 0.273 361 P C -1.144 176.233 177.300 0.128 0.000 1.250 361 P CA -0.068 63.120 63.100 0.146 0.000 0.793 361 P CB 0.698 32.448 31.700 0.083 0.000 1.011 362 D N -2.114 118.363 120.400 0.130 0.000 2.581 362 D HA 0.329 4.968 4.640 -0.002 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 -0.016 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 -0.117 nan 4.420 nan 0.000 0.221 363 P C 0.988 178.356 177.300 0.113 0.000 1.141 363 P CA 1.666 64.858 63.100 0.153 0.000 0.794 363 P CB 0.047 31.972 31.700 0.376 0.000 0.764 364 A N -0.701 122.205 122.820 0.143 0.000 2.119 364 A HA 0.231 4.549 4.320 -0.002 0.000 0.217 364 A C 1.304 178.940 177.584 0.086 0.000 1.153 364 A CA 0.560 52.673 52.037 0.125 0.000 0.692 364 A CB -1.050 18.029 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 0.328 4.646 4.320 -0.002 0.000 0.243 365 A C 0.429 177.995 177.584 -0.031 0.000 1.076 365 A CA -0.403 51.660 52.037 0.042 0.000 0.773 365 A CB -0.099 18.918 19.000 0.028 0.000 1.010 365 A HN 0.367 nan 8.150 nan 0.000 0.493 366 N N 3.401 122.110 118.700 0.015 0.000 2.416 366 N HA 0.071 4.809 4.740 -0.002 0.000 0.265 366 N C -1.429 173.953 175.510 -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 0.704 177.354 177.300 -1.083 0.000 1.149 367 P CA 1.317 63.793 63.100 -1.040 0.000 0.817 367 P CB 0.116 31.254 31.700 -0.937 0.000 0.785 368 Y N 0.535 120.615 120.300 -0.368 0.000 2.070 368 Y HA -0.122 4.426 4.550 -0.002 0.000 0.279 368 Y C 2.826 178.637 175.900 -0.149 0.000 1.134 368 Y CA 1.173 59.151 58.100 -0.204 0.000 1.113 368 Y CB -1.708 36.697 38.460 -0.092 0.000 0.981 368 Y HN -0.252 nan 8.280 nan 0.000 0.487 369 L N -1.177 120.104 121.223 0.097 0.000 2.079 369 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 369 L C 2.685 179.626 176.870 0.117 0.000 1.081 369 L CA 1.251 56.173 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 0.157 119.440 119.300 -0.028 0.000 2.436 370 C HA -0.185 4.273 4.460 -0.002 0.000 0.277 370 C C 2.824 177.928 174.990 0.190 0.000 1.241 370 C CA 0.450 59.485 59.018 0.028 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 -0.002 0.000 0.298 371 F C 2.683 178.486 175.800 0.005 0.000 1.096 371 F CA 0.986 58.816 58.000 -0.284 0.000 1.275 371 F CB -1.770 36.657 39.000 -0.955 0.000 1.008 371 F HN 0.316 nan 8.300 nan 0.000 0.480 372 A N 0.460 123.417 122.820 0.228 0.000 1.873 372 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 372 A C 2.527 180.317 177.584 0.344 0.000 1.193 372 A CA 2.521 54.713 52.037 0.257 0.000 0.629 372 A CB -1.378 17.726 19.000 0.173 0.000 0.826 372 A HN 0.304 nan 8.150 nan 0.000 0.447 373 A N -0.821 122.206 122.820 0.346 0.000 1.908 373 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 373 A C 2.040 179.841 177.584 0.361 0.000 1.181 373 A CA 1.718 53.927 52.037 0.286 0.000 0.627 373 A CB -0.532 18.580 19.000 0.187 0.000 0.818 373 A HN 0.400 nan 8.150 nan 0.000 0.445 374 L N -0.417 121.041 121.223 0.393 0.000 2.042 374 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 374 L C 2.512 179.588 176.870 0.344 0.000 1.076 374 L CA 1.517 56.588 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 -1.064 120.445 121.223 0.477 0.000 1.961 375 L HA -0.250 4.089 4.340 -0.002 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 0.235 nan 8.230 nan 0.000 0.432 376 M N -0.147 119.611 119.600 0.264 0.000 2.143 376 M HA -0.221 4.257 4.480 -0.002 0.000 0.258 376 M C 2.433 178.882 176.300 0.250 0.000 1.071 376 M CA 1.979 57.412 55.300 0.221 0.000 1.088 376 M CB -1.800 30.887 32.600 0.146 0.000 1.360 376 M HN 0.402 nan 8.290 nan 0.000 0.404 377 A N 0.242 123.198 122.820 0.227 0.000 1.877 377 A HA 0.016 4.334 4.320 -0.002 0.000 0.216 377 A C 2.506 179.975 177.584 -0.191 0.000 1.186 377 A CA 1.980 53.941 52.037 -0.125 0.000 0.620 377 A CB -1.453 17.460 19.000 -0.144 0.000 0.822 377 A HN 0.512 nan 8.150 nan 0.000 0.443 378 G N -0.191 108.349 108.800 -0.434 0.000 2.418 378 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.217 378 G HA3 -0.162 3.797 3.960 -0.002 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 0.233 121.436 121.223 -0.034 0.000 2.005 379 L HA -0.068 4.270 4.340 -0.002 0.000 0.207 379 L C 2.546 179.492 176.870 0.126 0.000 1.072 379 L CA 1.648 56.588 54.840 0.167 0.000 0.744 379 L CB -0.621 41.606 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 -0.002 0.000 0.202 380 D C 2.032 178.373 176.300 0.069 0.000 0.993 380 D CA 1.355 55.414 54.000 0.099 0.000 0.874 380 D CB 0.018 40.870 40.800 0.087 0.000 0.922 380 D HN 0.308 nan 8.370 nan 0.000 0.464 381 G N 0.255 109.075 108.800 0.033 0.000 2.453 381 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.215 381 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.215 381 G C 1.712 176.644 174.900 0.053 0.000 1.201 381 G CA 0.714 45.830 45.100 0.027 0.000 0.784 381 G HN 0.337 nan 8.290 nan 0.000 0.545 382 I N 0.434 121.089 120.570 0.141 0.000 2.091 382 I HA -0.238 3.930 4.170 -0.002 0.000 0.239 382 I C 2.847 179.004 176.117 0.067 0.000 1.061 382 I CA 1.574 62.989 61.300 0.192 0.000 1.317 382 I CB -0.209 37.937 38.000 0.243 0.000 1.031 382 I HN 0.110 nan 8.210 nan 0.000 0.401 383 K N 0.396 120.843 120.400 0.078 0.000 2.228 383 K HA -0.178 4.140 4.320 -0.002 0.000 0.205 383 K C 0.638 177.238 176.600 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 0.274 118.948 118.700 -0.043 0.000 2.351 384 N HA -0.023 4.716 4.740 -0.002 0.000 0.254 384 N C -0.494 174.886 175.510 -0.216 0.000 1.241 384 N CA -0.032 52.967 53.050 -0.086 0.000 0.883 384 N CB 1.093 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 1.301 121.442 120.400 -0.431 0.000 2.975 385 K HA -0.179 4.139 4.320 -0.002 0.000 0.257 385 K C -0.440 175.724 176.600 -0.727 0.000 1.005 385 K CA 0.308 55.983 56.287 -1.019 0.000 0.738 385 K CB -1.511 30.618 32.500 -0.619 0.000 1.236 385 K HN 0.415 nan 8.250 nan 0.000 0.483 386 I N 2.999 123.374 120.570 -0.325 0.000 2.755 386 I HA -0.080 4.089 4.170 -0.002 0.000 0.303 386 I C 1.161 177.343 176.117 0.109 0.000 1.168 386 I CA 0.168 61.423 61.300 -0.074 0.000 1.588 386 I CB -0.390 37.580 38.000 -0.050 0.000 1.509 386 I HN 0.146 nan 8.210 nan 0.000 0.734 387 H N 8.924 128.061 119.070 0.113 0.000 2.975 387 H HA 0.083 4.637 4.556 -0.002 0.000 0.303 387 H C -1.354 174.056 175.328 0.137 0.000 1.023 387 H CA -1.388 54.831 56.048 0.285 0.000 1.473 387 H CB 1.351 31.271 29.762 0.265 0.000 1.498 387 H HN 0.409 nan 8.280 nan 0.000 0.549 388 P HA -0.068 nan 4.420 nan 0.000 0.213 388 P C 0.741 178.146 177.300 0.174 0.000 1.170 388 P CA 2.002 65.047 63.100 -0.092 0.000 0.898 388 P CB 0.792 32.275 31.700 -0.363 0.000 0.787 389 G N -1.119 107.857 108.800 0.293 0.000 2.152 389 G HA2 0.011 3.969 3.960 -0.002 0.000 0.058 389 G HA3 0.011 3.969 3.960 -0.002 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 0.249 nan 8.290 nan 0.000 0.402 390 E N 1.035 121.236 120.200 0.002 0.000 2.314 390 E HA 0.560 4.909 4.350 -0.002 0.000 0.272 390 E C -2.798 173.443 176.600 -0.597 0.000 0.884 390 E CA -1.535 54.732 56.400 -0.221 0.000 0.753 390 E CB 2.299 31.917 29.700 -0.136 0.000 1.213 390 E HN 0.200 nan 8.360 nan 0.000 0.432 391 P HA 0.165 nan 4.420 nan 0.000 0.271 391 P C -0.306 176.724 177.300 -0.450 0.000 1.233 391 P CA -0.200 62.350 63.100 -0.917 0.000 0.764 391 P CB 0.316 31.334 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 4.614 4.480 -0.002 0.000 0.349 392 M C 0.348 176.574 176.300 -0.124 0.000 1.485 392 M CA 0.928 56.124 55.300 -0.174 0.000 1.094 392 M CB -0.423 32.109 32.600 -0.114 0.000 1.843 392 M HN 0.364 nan 8.290 nan 0.000 0.460 408 P HA 0.333 nan 4.420 nan 0.000 0.274 408 P C -1.451 175.837 177.300 -0.020 0.000 1.231 408 P CA -0.087 63.002 63.100 -0.018 0.000 0.790 408 P CB 1.212 32.898 31.700 -0.023 0.000 0.951 409 Q N -0.044 119.739 119.800 -0.028 0.000 2.416 409 Q HA 0.453 4.791 4.340 -0.002 0.000 0.279 409 Q C -0.193 175.767 176.000 -0.068 0.000 1.101 409 Q CA -1.374 54.408 55.803 -0.035 0.000 0.830 409 Q CB 2.168 30.897 28.738 -0.016 0.000 1.402 409 Q HN 0.407 nan 8.270 nan 0.000 0.445 410 V N -0.740 119.110 119.914 -0.107 0.000 3.178 410 V HA 0.292 4.411 4.120 -0.002 0.000 0.306 410 V C 0.369 176.433 176.094 -0.051 0.000 1.107 410 V CA -0.568 61.629 62.300 -0.172 0.000 1.195 410 V CB -0.271 31.389 31.823 -0.271 0.000 0.993 410 V HN 0.855 nan 8.190 nan 0.000 0.493 411 A N 2.738 125.550 122.820 -0.014 0.000 2.567 411 A HA 0.421 4.739 4.320 -0.002 0.000 0.240 411 A C 1.495 179.124 177.584 0.075 0.000 1.053 411 A CA 0.370 52.421 52.037 0.023 0.000 0.755 411 A CB -0.304 18.715 19.000 0.032 0.000 0.978 411 A HN 1.816 nan 8.150 nan 0.000 0.507 412 G N 1.060 109.849 108.800 -0.018 0.000 2.920 412 G HA2 0.357 4.315 3.960 -0.002 0.000 0.208 412 G HA3 0.357 4.315 3.960 -0.002 0.000 0.208 412 G C 0.488 175.302 174.900 -0.144 0.000 1.159 412 G CA 0.939 46.043 45.100 0.007 0.000 0.784 412 G HN 1.712 nan 8.290 nan 0.000 0.535 413 S N -1.962 113.413 115.700 -0.542 0.000 2.595 413 S HA 0.305 4.773 4.470 -0.002 0.000 0.270 413 S C 0.258 174.123 174.600 -1.225 0.000 1.145 413 S CA -0.606 57.059 58.200 -0.892 0.000 0.825 413 S CB 1.028 64.021 63.200 -0.345 0.000 1.107 413 S HN 0.052 nan 8.310 nan 0.000 0.461 414 L N 1.548 122.184 121.223 -0.979 0.000 2.083 414 L HA 0.080 4.419 4.340 -0.002 0.000 0.209 414 L C 2.499 179.255 176.870 -0.190 0.000 1.083 414 L CA 2.481 57.098 54.840 -0.372 0.000 0.752 414 L CB -0.847 41.203 42.059 -0.014 0.000 0.899 414 L HN 1.009 nan 8.230 nan 0.000 0.433 415 E N -0.673 119.426 120.200 -0.168 0.000 2.085 415 E HA -0.305 4.043 4.350 -0.002 0.000 0.194 415 E C 2.083 178.632 176.600 -0.085 0.000 0.994 415 E CA 1.514 57.859 56.400 -0.091 0.000 0.801 415 E CB -0.104 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 4.116 4.350 -0.002 0.000 0.196 416 E C 2.004 178.567 176.600 -0.061 0.000 1.003 416 E CA 1.180 57.520 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 1.132 123.903 122.820 -0.081 0.000 1.892 417 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 417 A C 2.255 179.876 177.584 0.062 0.000 1.188 417 A CA 1.644 53.697 52.037 0.027 0.000 0.631 417 A CB -0.871 18.198 19.000 0.115 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 -0.225 4.114 4.340 -0.002 0.000 0.208 418 L C 2.419 179.319 176.870 0.049 0.000 1.073 418 L CA 1.386 56.270 54.840 0.073 0.000 0.745 418 L CB -0.816 41.273 42.059 0.050 0.000 0.894 418 L HN 0.385 nan 8.230 nan 0.000 0.432 419 N N 0.514 119.226 118.700 0.021 0.000 2.069 419 N HA -0.195 4.543 4.740 -0.002 0.000 0.191 419 N C 1.885 177.411 175.510 0.028 0.000 1.031 419 N CA 1.718 54.778 53.050 0.017 0.000 0.852 419 N CB -0.408 38.080 38.487 0.001 0.000 1.018 419 N HN 0.345 nan 8.380 nan 0.000 0.423 420 A N 1.200 124.039 122.820 0.030 0.000 1.883 420 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 420 A C 2.305 179.933 177.584 0.073 0.000 1.186 420 A CA 1.195 53.260 52.037 0.046 0.000 0.624 420 A CB -0.850 18.175 19.000 0.042 0.000 0.822 420 A HN 0.260 nan 8.150 nan 0.000 0.444 421 L N 0.420 121.689 121.223 0.075 0.000 2.012 421 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 421 L C 2.030 178.916 176.870 0.026 0.000 1.073 421 L CA 2.905 57.778 54.840 0.056 0.000 0.748 421 L CB -0.688 41.397 42.059 0.042 0.000 0.891 421 L HN 0.536 nan 8.230 nan 0.000 0.431 422 D N -1.011 119.410 120.400 0.035 0.000 2.158 422 D HA -0.238 4.401 4.640 -0.002 0.000 0.197 422 D C 2.022 178.336 176.300 0.023 0.000 0.995 422 D CA 1.870 55.884 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 -0.740 120.505 121.223 0.036 0.000 2.249 423 L HA 0.080 4.419 4.340 -0.002 0.000 0.207 423 L C 1.295 178.205 176.870 0.066 0.000 1.090 423 L CA 0.591 55.455 54.840 0.040 0.000 0.802 423 L CB -0.054 42.026 42.059 0.035 0.000 0.947 423 L HN -0.013 nan 8.230 nan 0.000 0.453 424 D N 0.168 120.632 120.400 0.106 0.000 2.538 424 D HA -0.023 4.616 4.640 -0.002 0.000 0.234 424 D C 1.804 178.237 176.300 0.223 0.000 1.191 424 D CA 0.006 54.129 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 0.067 120.598 120.500 0.052 0.000 2.159 425 R HA -0.179 4.160 4.340 -0.002 0.000 0.237 425 R C 1.393 177.606 176.300 -0.144 0.000 1.131 425 R CA 1.119 57.163 56.100 -0.092 0.000 0.982 425 R CB 0.247 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 0.225 120.422 120.200 -0.004 0.000 2.038 426 E HA -0.213 4.135 4.350 -0.002 0.000 0.195 426 E C 1.615 178.188 176.600 -0.045 0.000 1.000 426 E CA 1.844 58.243 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 -0.632 119.233 119.950 -0.142 0.000 2.269 427 F HA -0.082 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 0.610 58.478 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 -1.159 0.000 2.109 428 L HA -0.043 4.295 4.340 -0.002 0.000 0.207 428 L C 2.206 178.896 176.870 -0.301 0.000 1.086 428 L CA 1.437 55.766 54.840 -0.852 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 0.091 120.344 120.400 -0.244 0.000 2.439 429 K HA 0.087 4.406 4.320 -0.002 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 -0.161 32.288 32.500 -0.085 0.000 0.773 429 K HN 0.223 nan 8.250 nan 0.000 0.479 430 A N 1.439 124.149 122.820 -0.183 0.000 2.573 430 A HA 0.254 4.573 4.320 -0.002 0.000 0.250 430 A C 1.277 178.627 177.584 -0.391 0.000 1.049 430 A CA 0.791 52.688 52.037 -0.234 0.000 0.767 430 A CB -0.812 17.994 19.000 -0.324 0.000 0.965 430 A HN 0.550 nan 8.150 nan 0.000 0.514 431 G N 1.564 110.340 108.800 -0.040 0.000 2.203 431 G HA2 0.110 4.069 3.960 -0.002 0.000 0.263 431 G HA3 0.110 4.069 3.960 -0.002 0.000 0.263 431 G C 1.671 176.590 174.900 0.032 0.000 1.012 431 G CA 1.132 46.318 45.100 0.144 0.000 0.749 431 G HN 2.855 nan 8.290 nan 0.000 0.512 432 G N -2.806 105.975 108.800 -0.030 0.000 2.179 432 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.260 432 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.260 432 G C 0.608 175.465 174.900 -0.072 0.000 0.977 432 G CA 0.512 45.592 45.100 -0.034 0.000 0.641 432 G HN 1.714 nan 8.290 nan 0.000 0.533 433 V N 1.621 121.472 119.914 -0.105 0.000 2.458 433 V HA 0.427 4.545 4.120 -0.002 0.000 0.287 433 V C 0.888 176.930 176.094 -0.088 0.000 1.009 433 V CA 0.979 63.186 62.300 -0.155 0.000 1.091 433 V CB -1.159 30.576 31.823 -0.147 0.000 0.960 433 V HN 0.818 nan 8.190 nan 0.000 0.476 434 F N 2.953 122.814 119.950 -0.148 0.000 2.130 434 F HA -0.159 4.367 4.527 -0.003 0.000 0.464 434 F C 0.762 176.474 175.800 -0.147 0.000 1.225 434 F CA 0.757 58.660 58.000 -0.161 0.000 1.505 434 F CB -1.391 37.484 39.000 -0.207 0.000 2.379 434 F HN 0.765 nan 8.300 nan 0.000 0.732 435 T N -1.284 113.295 114.554 0.040 0.000 2.847 435 T HA 0.306 4.655 4.350 -0.002 0.000 0.279 435 T C 1.112 175.821 174.700 0.015 0.000 0.984 435 T CA -0.312 61.789 62.100 0.001 0.000 0.988 435 T CB 1.560 70.401 68.868 -0.045 0.000 1.040 435 T HN 0.470 nan 8.240 nan 0.000 0.528 436 D N 0.820 121.217 120.400 -0.005 0.000 2.123 436 D HA -0.113 4.526 4.640 -0.002 0.000 0.196 436 D C 1.903 178.209 176.300 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 -0.127 4.221 4.350 -0.002 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 0.977 123.801 122.820 0.005 0.000 1.865 438 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 438 A C 2.318 179.984 177.584 0.137 0.000 1.191 438 A CA 1.598 53.665 52.037 0.049 0.000 0.623 438 A CB -0.823 18.201 19.000 0.040 0.000 0.826 438 A HN 0.202 nan 8.150 nan 0.000 0.444 439 I N -0.185 120.448 120.570 0.106 0.000 2.179 439 I HA -0.250 3.918 4.170 -0.002 0.000 0.242 439 I C 1.960 178.150 176.117 0.121 0.000 1.088 439 I CA 1.630 62.974 61.300 0.073 0.000 1.357 439 I CB -0.621 37.355 38.000 -0.040 0.000 1.051 439 I HN 0.301 nan 8.210 nan 0.000 0.409 440 D N 1.171 121.621 120.400 0.082 0.000 2.123 440 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 440 D C 2.218 178.580 176.300 0.103 0.000 0.992 440 D CA 1.671 55.719 54.000 0.080 0.000 0.833 440 D CB -0.159 40.671 40.800 0.051 0.000 0.954 440 D HN 0.373 nan 8.370 nan 0.000 0.455 441 A N 0.055 122.948 122.820 0.122 0.000 1.930 441 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 441 A C 2.156 179.834 177.584 0.157 0.000 1.175 441 A CA 1.060 53.176 52.037 0.132 0.000 0.627 441 A CB -0.918 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 0.652 121.006 120.300 0.089 0.000 2.070 442 Y HA -0.240 4.309 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 0.154 120.836 120.570 0.187 0.000 2.194 443 I HA -0.403 3.765 4.170 -0.002 0.000 0.246 443 I C 2.677 178.783 176.117 -0.018 0.000 1.093 443 I CA 1.282 62.623 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 1.137 123.963 122.820 0.010 0.000 1.892 444 A HA -0.215 4.103 4.320 -0.002 0.000 0.218 444 A C 2.310 179.873 177.584 -0.035 0.000 1.188 444 A CA 1.658 53.695 52.037 -0.000 0.000 0.631 444 A CB -0.921 18.095 19.000 0.027 0.000 0.822 444 A HN 0.382 nan 8.150 nan 0.000 0.447 445 L N -1.737 119.445 121.223 -0.069 0.000 1.970 445 L HA -0.204 4.134 4.340 -0.002 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 41.462 42.059 -0.133 0.000 0.889 445 L HN 0.228 nan 8.230 nan 0.000 0.432 446 R N -0.176 120.173 120.500 -0.251 0.000 2.170 446 R HA -0.151 4.187 4.340 -0.002 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 29.682 30.300 -0.267 0.000 0.869 446 R HN 0.229 nan 8.270 nan 0.000 0.455 447 R N -0.311 120.154 120.500 -0.059 0.000 2.073 447 R HA -0.074 4.264 4.340 -0.002 0.000 0.229 447 R C 2.026 178.315 176.300 -0.018 0.000 1.120 447 R CA 1.482 57.566 56.100 -0.027 0.000 0.967 447 R CB -0.132 30.159 30.300 -0.015 0.000 0.862 447 R HN 0.278 nan 8.270 nan 0.000 0.436 448 E N 0.474 120.662 120.200 -0.020 0.000 2.097 448 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 448 E C 1.537 178.132 176.600 -0.008 0.000 1.000 448 E CA 1.627 58.020 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 -0.002 0.000 0.191 449 E C 1.922 178.525 176.600 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 0.838 121.239 120.400 0.003 0.000 2.123 450 D HA -0.195 4.444 4.640 -0.002 0.000 0.196 450 D C 1.524 177.829 176.300 0.008 0.000 0.992 450 D CA 1.463 55.468 54.000 0.009 0.000 0.833 450 D CB 0.014 40.812 40.800 -0.002 0.000 0.954 450 D HN 0.003 nan 8.370 nan 0.000 0.455 451 D N -0.468 119.935 120.400 0.004 0.000 2.104 451 D HA -0.176 4.462 4.640 -0.002 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 0.222 nan 8.370 nan 0.000 0.452 452 R N 0.525 121.032 120.500 0.011 0.000 2.091 452 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 452 R C 2.108 178.419 176.300 0.018 0.000 1.136 452 R CA 1.142 57.250 56.100 0.014 0.000 0.959 452 R CB -0.284 30.022 30.300 0.010 0.000 0.856 452 R HN 0.030 nan 8.270 nan 0.000 0.437 453 V N 0.628 120.553 119.914 0.019 0.000 2.427 453 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 453 V C 2.490 178.609 176.094 0.041 0.000 1.051 453 V CA 2.051 64.368 62.300 0.028 0.000 1.048 453 V CB -0.606 31.238 31.823 0.035 0.000 0.666 453 V HN 0.376 nan 8.190 nan 0.000 0.456 454 R N -0.403 120.117 120.500 0.032 0.000 2.090 454 R HA -0.022 4.317 4.340 -0.002 0.000 0.228 454 R C 2.144 178.464 176.300 0.034 0.000 1.110 454 R CA 1.380 57.499 56.100 0.031 0.000 0.973 454 R CB -0.096 30.214 30.300 0.017 0.000 0.869 454 R HN 0.440 nan 8.270 nan 0.000 0.440 455 M N -0.618 119.001 119.600 0.030 0.000 2.509 455 M HA 0.070 4.548 4.480 -0.002 0.000 0.250 455 M C 0.079 176.405 176.300 0.044 0.000 1.132 455 M CA 0.462 55.780 55.300 0.031 0.000 1.080 455 M CB 0.743 33.357 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 -0.002 0.000 0.296 456 T C -2.160 172.597 174.700 0.095 0.000 0.940 456 T CA -1.075 61.063 62.100 0.063 0.000 1.013 456 T CB 0.603 69.497 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 -0.505 176.941 177.300 0.243 0.000 1.193 457 P CA -0.075 63.143 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 4.987 124.151 119.070 0.156 0.000 2.548 458 H HA 0.141 4.696 4.556 -0.003 0.000 0.331 458 H C -1.100 174.358 175.328 0.218 0.000 1.093 458 H CA -1.578 54.550 56.048 0.134 0.000 1.367 458 H CB 1.024 30.830 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 2.046 65.334 63.100 0.314 0.000 0.894 459 P CB -0.198 31.559 31.700 0.095 0.000 0.791 460 V N -1.668 118.462 119.914 0.361 0.000 3.026 460 V HA -0.188 3.931 4.120 -0.002 0.000 0.265 460 V C 1.998 178.070 176.094 -0.036 0.000 1.121 460 V CA 1.603 63.925 62.300 0.036 0.000 1.142 460 V CB -1.550 30.165 31.823 -0.181 0.000 0.730 460 V HN 0.082 nan 8.190 nan 0.000 0.503 461 E N 0.094 120.328 120.200 0.056 0.000 2.106 461 E HA -0.117 4.231 4.350 -0.002 0.000 0.192 461 E C 1.902 178.458 176.600 -0.074 0.000 0.984 461 E CA 1.608 57.999 56.400 -0.015 0.000 0.806 461 E CB -0.290 29.468 29.700 0.097 0.000 0.750 461 E HN 0.715 nan 8.360 nan 0.000 0.458 462 F N 1.428 121.426 119.950 0.080 0.000 2.186 462 F HA -0.131 4.395 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 1.117 59.177 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 0.029 120.305 120.200 0.126 0.000 2.077 463 E HA -0.212 4.136 4.350 -0.002 0.000 0.193 463 E C 2.060 178.606 176.600 -0.090 0.000 0.989 463 E CA 1.004 57.410 56.400 0.010 0.000 0.800 463 E CB -0.062 29.620 29.700 -0.031 0.000 0.746 463 E HN 0.200 nan 8.360 nan 0.000 0.452 464 L N -0.609 120.453 121.223 -0.267 0.000 2.095 464 L HA -0.089 4.249 4.340 -0.002 0.000 0.204 464 L C 1.250 177.820 176.870 -0.500 0.000 1.080 464 L CA 1.561 56.063 54.840 -0.564 0.000 0.759 464 L CB -0.233 41.159 42.059 -1.112 0.000 0.914 464 L HN 0.249 nan 8.230 nan 0.000 0.439 465 Y N -4.356 115.930 120.300 -0.024 0.000 2.527 465 Y HA 0.116 4.665 4.550 -0.002 0.000 0.247 465 Y C 1.746 177.625 175.900 -0.036 0.000 1.138 465 Y CA -1.142 56.925 58.100 -0.056 0.000 1.228 465 Y CB -0.833 37.556 38.460 -0.119 0.000 1.252 465 Y HN 0.035 nan 8.280 nan 0.000 0.531 466 Y N 0.839 121.159 120.300 0.033 0.000 2.181 466 Y HA -0.165 4.384 4.550 -0.002 0.000 0.288 466 Y C 1.862 177.795 175.900 0.055 0.000 1.146 466 Y CA 1.773 59.905 58.100 0.054 0.000 1.164 466 Y CB -0.038 38.507 38.460 0.143 0.000 0.982 466 Y HN -0.090 nan 8.280 nan 0.000 0.515 467 S N -0.093 115.666 115.700 0.098 0.000 2.763 467 S HA 0.124 4.592 4.470 -0.002 0.000 0.237 467 S C 0.430 175.019 174.600 -0.018 0.000 0.966 467 S CA -0.168 58.038 58.200 0.009 0.000 1.017 467 S CB -0.724 62.527 63.200 0.085 0.000 0.780 467 S HN 0.141 nan 8.310 nan 0.000 0.476 468 V N 0.000 119.896 119.914 -0.029 0.000 2.409 468 V HA 0.000 4.119 4.120 -0.002 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