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_J DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWXXX XXXDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPXXXXPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDXXXXXXX DATA SEQUENCE XXXXXXIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.464 174.600 -0.227 0.000 1.055 1 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 2 A N 1.268 123.817 122.820 -0.453 0.000 1.884 2 A HA -0.140 4.193 4.320 0.021 0.000 0.219 2 A C 1.960 179.286 177.584 -0.429 0.000 1.197 2 A CA 2.638 54.137 52.037 -0.898 0.000 0.637 2 A CB -1.542 17.017 19.000 -0.735 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 4.093 4.350 0.021 0.000 0.203 3 E C 1.907 178.500 176.600 -0.011 0.000 1.022 3 E CA 1.925 58.285 56.400 -0.067 0.000 0.823 3 E CB -0.526 29.153 29.700 -0.035 0.000 0.744 3 E HN 0.823 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 4.497 4.556 0.027 0.000 0.300 4 H C 2.014 177.334 175.328 -0.012 0.000 1.090 4 H CA 1.719 57.741 56.048 -0.042 0.000 1.327 4 H CB 0.037 29.774 29.762 -0.041 0.000 1.383 4 H HN 0.109 nan 8.280 nan 0.000 0.508 5 V N 1.429 121.259 119.914 -0.140 0.000 2.295 5 V HA -0.269 3.863 4.120 0.021 0.000 0.246 5 V C 2.985 179.074 176.094 -0.008 0.000 1.049 5 V CA 1.621 63.869 62.300 -0.088 0.000 1.024 5 V CB -0.642 31.235 31.823 0.090 0.000 0.648 5 V HN 0.324 nan 8.190 nan 0.000 0.447 6 L N 0.495 121.727 121.223 0.016 0.000 2.127 6 L HA -0.213 4.140 4.340 0.021 0.000 0.211 6 L C 2.777 179.659 176.870 0.020 0.000 1.089 6 L CA 2.199 57.074 54.840 0.058 0.000 0.757 6 L CB -0.865 41.228 42.059 0.058 0.000 0.899 6 L HN 0.653 nan 8.230 nan 0.000 0.434 7 T N -3.311 111.233 114.554 -0.015 0.000 2.770 7 T HA -0.179 4.184 4.350 0.021 0.000 0.263 7 T C 1.857 176.549 174.700 -0.013 0.000 1.039 7 T CA 0.876 62.969 62.100 -0.011 0.000 1.142 7 T CB -0.299 68.569 68.868 0.000 0.000 0.868 7 T HN 0.159 nan 8.240 nan 0.000 0.435 8 M N 0.376 119.946 119.600 -0.049 0.000 2.143 8 M HA -0.067 4.425 4.480 0.021 0.000 0.258 8 M C 2.205 178.589 176.300 0.141 0.000 1.071 8 M CA 1.381 56.725 55.300 0.074 0.000 1.088 8 M CB -0.734 31.855 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 4.106 4.340 0.021 0.000 0.212 9 L C 1.875 178.774 176.870 0.049 0.000 1.073 9 L CA 2.083 56.961 54.840 0.062 0.000 0.753 9 L CB -1.267 40.824 42.059 0.054 0.000 0.890 9 L HN 0.339 nan 8.230 nan 0.000 0.432 10 N N -1.300 117.416 118.700 0.027 0.000 2.207 10 N HA -0.129 4.624 4.740 0.021 0.000 0.182 10 N C 1.727 177.222 175.510 -0.024 0.000 1.020 10 N CA 0.631 53.683 53.050 0.004 0.000 0.858 10 N CB -0.105 38.381 38.487 -0.002 0.000 0.991 10 N HN 0.296 nan 8.380 nan 0.000 0.427 11 E N -0.028 120.141 120.200 -0.052 0.000 2.333 11 E HA -0.159 4.203 4.350 0.021 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 0.119 29.714 29.700 -0.175 0.000 0.766 11 E HN 0.583 nan 8.360 nan 0.000 0.507 12 H N -0.716 118.349 119.070 -0.008 0.000 3.078 12 H HA 0.154 4.723 4.556 0.021 0.000 0.263 12 H C -0.307 175.022 175.328 0.002 0.000 1.177 12 H CA -0.026 56.020 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 0.067 0.000 2.294 13 E HA -0.150 4.212 4.350 0.021 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 28.693 29.700 0.026 0.000 1.184 13 E HN 0.075 nan 8.360 nan 0.000 0.374 14 V N 1.054 121.003 119.914 0.059 0.000 2.458 14 V HA -0.125 4.008 4.120 0.021 0.000 0.287 14 V C 1.555 177.627 176.094 -0.038 0.000 1.009 14 V CA 1.140 63.467 62.300 0.044 0.000 1.091 14 V CB 0.929 32.784 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 0.201 4.534 4.320 0.021 0.000 0.201 15 K C -0.242 175.910 176.600 -0.748 0.000 1.051 15 K CA 0.936 57.012 56.287 -0.352 0.000 0.970 15 K CB 0.244 32.572 32.500 -0.287 0.000 0.755 15 K HN 0.542 nan 8.250 nan 0.000 0.465 16 F N -0.962 118.989 119.950 0.001 0.000 2.613 16 F HA 0.357 4.897 4.527 0.020 0.000 0.310 16 F C -0.681 175.121 175.800 0.004 0.000 1.085 16 F CA -1.226 56.762 58.000 -0.020 0.000 0.945 16 F CB 1.573 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 1.154 121.171 119.914 0.171 0.000 2.448 17 V HA 0.327 4.460 4.120 0.021 0.000 0.295 17 V C -1.238 174.937 176.094 0.134 0.000 1.025 17 V CA -0.631 61.734 62.300 0.108 0.000 0.859 17 V CB 1.795 33.609 31.823 -0.015 0.000 0.988 17 V HN 0.621 nan 8.190 nan 0.000 0.431 18 D N 4.279 124.783 120.400 0.172 0.000 2.443 18 D HA 0.378 5.031 4.640 0.021 0.000 0.221 18 D C -0.545 175.848 176.300 0.154 0.000 1.097 18 D CA -0.359 53.759 54.000 0.198 0.000 0.865 18 D CB 0.894 41.880 40.800 0.310 0.000 1.034 18 D HN 0.133 nan 8.370 nan 0.000 0.511 19 L N 4.260 125.563 121.223 0.133 0.000 2.369 19 L HA 0.312 4.665 4.340 0.021 0.000 0.279 19 L C 0.731 177.700 176.870 0.164 0.000 1.108 19 L CA 0.407 55.334 54.840 0.144 0.000 0.852 19 L CB 0.118 42.254 42.059 0.127 0.000 1.169 19 L HN 0.299 nan 8.230 nan 0.000 0.452 20 R N 4.342 124.936 120.500 0.157 0.000 2.711 20 R HA 0.765 5.118 4.340 0.021 0.000 0.284 20 R C -0.998 175.442 176.300 0.232 0.000 0.968 20 R CA -0.621 55.554 56.100 0.126 0.000 0.924 20 R CB 2.209 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 -2.255 117.699 119.950 0.006 0.000 2.662 21 F HA 0.550 5.089 4.527 0.019 0.000 0.312 21 F C -0.905 174.933 175.800 0.063 0.000 1.113 21 F CA -1.061 56.956 58.000 0.028 0.000 0.951 21 F CB 1.410 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 1.530 116.232 114.554 0.246 0.000 2.859 22 T HA 0.427 4.790 4.350 0.021 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 1.289 70.314 68.868 0.262 0.000 0.977 22 T HN 0.766 nan 8.240 nan 0.000 0.458 23 D N 0.962 121.423 120.400 0.101 0.000 2.511 23 D HA 0.215 4.868 4.640 0.021 0.000 0.276 23 D C 1.178 177.591 176.300 0.188 0.000 1.220 23 D CA -0.540 53.488 54.000 0.047 0.000 1.077 23 D CB -0.187 40.466 40.800 -0.245 0.000 1.126 23 D HN 0.337 nan 8.370 nan 0.000 0.583 24 T N -0.437 114.235 114.554 0.196 0.000 2.746 24 T HA -0.128 4.235 4.350 0.021 0.000 0.267 24 T C 1.626 176.482 174.700 0.261 0.000 1.039 24 T CA 1.414 63.700 62.100 0.309 0.000 1.142 24 T CB -0.215 68.860 68.868 0.345 0.000 0.866 24 T HN 0.404 nan 8.240 nan 0.000 0.444 25 K N 0.219 120.703 120.400 0.140 0.000 2.280 25 K HA 0.067 4.400 4.320 0.021 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 -0.063 32.463 32.500 0.043 0.000 0.739 25 K HN 0.495 nan 8.250 nan 0.000 0.457 26 G N 1.102 109.977 108.800 0.124 0.000 2.184 26 G HA2 -0.219 3.754 3.960 0.021 0.000 0.206 26 G HA3 -0.219 3.754 3.960 0.021 0.000 0.206 26 G C -0.198 174.745 174.900 0.072 0.000 0.995 26 G CA -0.256 44.911 45.100 0.112 0.000 0.651 26 G HN 0.142 nan 8.290 nan 0.000 0.511 27 K N 1.812 122.236 120.400 0.039 0.000 2.339 27 K HA 0.467 4.800 4.320 0.021 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 0.584 33.078 32.500 -0.011 0.000 0.990 27 K HN 0.324 nan 8.250 nan 0.000 0.475 28 E N 3.680 123.861 120.200 -0.033 0.000 2.351 28 E HA -0.035 4.328 4.350 0.021 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 0.484 30.149 29.700 -0.059 0.000 0.986 28 E HN 0.427 nan 8.360 nan 0.000 0.446 29 Q N 2.840 122.401 119.800 -0.399 0.000 2.193 29 Q HA 0.321 4.674 4.340 0.021 0.000 0.246 29 Q C -0.175 175.595 176.000 -0.383 0.000 0.959 29 Q CA -0.528 54.950 55.803 -0.542 0.000 0.904 29 Q CB 1.642 29.630 28.738 -1.250 0.000 1.238 29 Q HN 0.675 nan 8.270 nan 0.000 0.469 30 H N -2.264 116.594 119.070 -0.353 0.000 3.064 30 H HA 0.685 5.254 4.556 0.021 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 0.764 30.488 29.762 -0.064 0.000 1.879 30 H HN 0.390 nan 8.280 nan 0.000 0.544 31 V N 1.741 121.554 119.914 -0.168 0.000 2.925 31 V HA 0.624 4.757 4.120 0.021 0.000 0.311 31 V C -0.996 175.030 176.094 -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 7.130 121.605 114.554 -0.132 0.000 2.807 32 T HA 0.669 5.032 4.350 0.021 0.000 0.279 32 T C -0.701 173.987 174.700 -0.019 0.000 0.993 32 T CA -0.155 61.914 62.100 -0.052 0.000 0.970 32 T CB 1.339 70.130 68.868 -0.128 0.000 0.950 32 T HN 0.476 nan 8.240 nan 0.000 0.441 33 I N 4.423 124.999 120.570 0.010 0.000 2.493 33 I HA 0.430 4.613 4.170 0.021 0.000 0.298 33 I C -2.369 173.756 176.117 0.013 0.000 0.998 33 I CA -2.638 58.633 61.300 -0.050 0.000 1.137 33 I CB 1.862 39.749 38.000 -0.188 0.000 1.310 33 I HN 0.372 nan 8.210 nan 0.000 0.445 34 P HA 0.114 nan 4.420 nan 0.000 0.268 34 P C 0.047 177.075 177.300 -0.454 0.000 1.204 34 P CA -0.091 62.768 63.100 -0.401 0.000 0.768 34 P CB 0.783 32.026 31.700 -0.763 0.000 0.842 35 A N 3.825 126.418 122.820 -0.378 0.000 1.958 35 A HA -0.253 4.080 4.320 0.021 0.000 0.221 35 A C 1.626 179.113 177.584 -0.162 0.000 1.178 35 A CA 2.197 54.103 52.037 -0.218 0.000 0.642 35 A CB -1.838 17.075 19.000 -0.146 0.000 0.816 35 A HN 0.804 nan 8.150 nan 0.000 0.453 36 H N -0.861 118.126 119.070 -0.139 0.000 2.567 36 H HA 0.083 4.652 4.556 0.021 0.000 0.281 36 H C 1.063 176.326 175.328 -0.107 0.000 1.055 36 H CA 1.271 57.257 56.048 -0.103 0.000 1.185 36 H CB -0.284 29.422 29.762 -0.094 0.000 1.325 36 H HN 0.481 nan 8.280 nan 0.000 0.622 37 Q N 0.167 119.905 119.800 -0.103 0.000 2.217 37 Q HA 0.241 4.594 4.340 0.021 0.000 0.217 37 Q C -0.157 175.673 176.000 -0.283 0.000 0.844 37 Q CA -0.023 55.704 55.803 -0.126 0.000 0.957 37 Q CB 1.460 30.069 28.738 -0.215 0.000 1.127 37 Q HN 0.335 nan 8.270 nan 0.000 0.503 38 V N 4.248 123.988 119.914 -0.289 0.000 2.385 38 V HA 0.291 4.424 4.120 0.021 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 0.278 31.974 31.823 -0.211 0.000 0.995 38 V HN 0.366 nan 8.190 nan 0.000 0.467 39 N N 3.262 122.064 118.700 0.169 0.000 2.961 39 N HA 0.486 5.238 4.740 0.021 0.000 0.245 39 N C 0.775 176.474 175.510 0.314 0.000 1.404 39 N CA -0.376 52.811 53.050 0.227 0.000 0.880 39 N CB 1.903 40.467 38.487 0.128 0.000 1.461 39 N HN 0.418 nan 8.380 nan 0.000 0.510 40 A N 1.467 124.451 122.820 0.273 0.000 1.827 40 A HA -0.428 3.904 4.320 0.021 0.000 0.262 40 A C 1.758 179.478 177.584 0.225 0.000 2.408 40 A CA 2.985 55.167 52.037 0.242 0.000 0.827 40 A CB -1.748 17.335 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 4.076 4.350 0.021 0.000 0.208 41 E C 1.738 178.419 176.600 0.135 0.000 1.035 41 E CA 1.679 58.155 56.400 0.127 0.000 0.838 41 E CB -0.479 29.285 29.700 0.107 0.000 0.748 41 E HN 0.743 nan 8.360 nan 0.000 0.459 42 F N 1.107 121.045 119.950 -0.020 0.000 2.026 42 F HA -0.200 4.341 4.527 0.022 0.000 0.296 42 F C 1.905 177.605 175.800 -0.167 0.000 1.133 42 F CA 1.476 59.385 58.000 -0.151 0.000 1.188 42 F CB -0.629 38.196 39.000 -0.292 0.000 0.968 42 F HN -0.101 nan 8.300 nan 0.000 0.476 43 F N 0.663 120.479 119.950 -0.223 0.000 2.494 43 F HA -0.085 4.455 4.527 0.022 0.000 0.298 43 F C 2.405 178.104 175.800 -0.168 0.000 1.106 43 F CA 1.331 59.152 58.000 -0.298 0.000 1.452 43 F CB -0.729 38.203 39.000 -0.114 0.000 1.085 43 F HN 0.199 nan 8.300 nan 0.000 0.569 44 E N 0.115 120.353 120.200 0.063 0.000 2.038 44 E HA -0.103 4.260 4.350 0.021 0.000 0.190 44 E C 1.176 177.770 176.600 -0.010 0.000 0.967 44 E CA 0.734 57.157 56.400 0.039 0.000 0.816 44 E CB 0.117 29.855 29.700 0.063 0.000 0.784 44 E HN 0.117 nan 8.360 nan 0.000 0.456 45 E N -0.309 119.881 120.200 -0.016 0.000 2.501 45 E HA 0.206 4.569 4.350 0.021 0.000 0.200 45 E C 0.010 176.583 176.600 -0.044 0.000 1.016 45 E CA 0.397 56.785 56.400 -0.021 0.000 0.921 45 E CB 0.914 30.618 29.700 0.008 0.000 1.034 45 E HN 0.441 nan 8.360 nan 0.000 0.468 46 G N 1.106 109.834 108.800 -0.121 0.000 2.682 46 G HA2 -0.277 3.695 3.960 0.021 0.000 0.256 46 G HA3 -0.277 3.695 3.960 0.021 0.000 0.256 46 G C -0.507 174.396 174.900 0.004 0.000 1.333 46 G CA -0.345 44.664 45.100 -0.152 0.000 0.904 46 G HN 0.065 nan 8.290 nan 0.000 0.569 47 K N -0.059 120.368 120.400 0.046 0.000 2.397 47 K HA 0.454 4.787 4.320 0.021 0.000 0.253 47 K C 0.311 176.973 176.600 0.104 0.000 0.932 47 K CA -0.954 55.401 56.287 0.112 0.000 0.795 47 K CB 1.580 34.183 32.500 0.170 0.000 1.159 47 K HN 0.466 nan 8.250 nan 0.000 0.424 48 M N 3.639 123.302 119.600 0.105 0.000 2.238 48 M HA 0.283 4.776 4.480 0.021 0.000 0.347 48 M C 0.067 176.502 176.300 0.226 0.000 1.173 48 M CA -0.107 55.268 55.300 0.126 0.000 1.147 48 M CB -0.616 32.018 32.600 0.055 0.000 1.547 48 M HN 0.501 nan 8.290 nan 0.000 0.455 49 F N -0.061 119.865 119.950 -0.041 0.000 2.643 49 F HA 0.540 5.080 4.527 0.022 0.000 0.314 49 F C -0.831 174.960 175.800 -0.014 0.000 1.096 49 F CA -2.125 55.866 58.000 -0.015 0.000 0.953 49 F CB 0.736 39.737 39.000 0.002 0.000 1.345 49 F HN 0.481 nan 8.300 nan 0.000 0.468 50 D N 1.114 121.441 120.400 -0.121 0.000 2.402 50 D HA 0.346 4.999 4.640 0.021 0.000 0.235 50 D C 1.337 177.359 176.300 -0.463 0.000 1.226 50 D CA 0.436 54.270 54.000 -0.277 0.000 0.918 50 D CB 0.961 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 2.175 110.428 108.800 -0.911 0.000 2.470 51 G HA2 -0.282 3.691 3.960 0.021 0.000 0.220 51 G HA3 -0.282 3.691 3.960 0.021 0.000 0.220 51 G C 1.573 176.438 174.900 -0.059 0.000 1.121 51 G CA 0.768 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 -0.097 0.000 2.372 52 S HA -0.228 4.254 4.470 0.021 0.000 0.227 52 S C 2.458 177.086 174.600 0.046 0.000 1.044 52 S CA 2.401 60.602 58.200 0.002 0.000 1.050 52 S CB -0.519 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 0.523 116.245 115.700 0.038 0.000 2.650 53 S HA 0.304 4.786 4.470 0.021 0.000 0.219 53 S C 0.486 175.107 174.600 0.034 0.000 0.960 53 S CA -0.478 57.747 58.200 0.041 0.000 0.925 53 S CB -0.463 62.760 63.200 0.039 0.000 0.775 53 S HN 0.421 nan 8.310 nan 0.000 0.525 54 I N 3.099 123.695 120.570 0.043 0.000 2.416 54 I HA 0.282 4.465 4.170 0.021 0.000 0.288 54 I C 1.207 177.233 176.117 -0.151 0.000 1.051 54 I CA -0.458 60.775 61.300 -0.112 0.000 1.375 54 I CB 0.012 37.825 38.000 -0.311 0.000 1.407 54 I HN 0.269 nan 8.210 nan 0.000 0.516 55 G N 4.329 113.028 108.800 -0.169 0.000 2.195 55 G HA2 0.298 4.271 3.960 0.021 0.000 0.264 55 G HA3 0.298 4.271 3.960 0.021 0.000 0.264 55 G C 0.972 175.825 174.900 -0.079 0.000 1.148 55 G CA 0.389 45.432 45.100 -0.095 0.000 1.023 55 G HN 1.247 nan 8.290 nan 0.000 0.429 56 G N 1.024 109.869 108.800 0.075 0.000 2.132 56 G HA2 -0.215 3.758 3.960 0.021 0.000 0.234 56 G HA3 -0.215 3.758 3.960 0.021 0.000 0.234 56 G C 0.148 175.358 174.900 0.518 0.000 0.989 56 G CA 0.177 45.407 45.100 0.217 0.000 0.676 56 G HN 0.589 nan 8.290 nan 0.000 0.522 65 M N 0.879 120.240 119.600 -0.399 0.000 2.667 65 M HA 0.592 5.085 4.480 0.021 0.000 0.286 65 M C -1.339 174.915 176.300 -0.078 0.000 1.270 65 M CA -1.186 53.911 55.300 -0.338 0.000 0.826 65 M CB 2.239 34.509 32.600 -0.550 0.000 1.743 65 M HN 0.267 nan 8.290 nan 0.000 0.460 66 V N 2.657 122.559 119.914 -0.019 0.000 2.448 66 V HA 0.489 4.622 4.120 0.021 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 0.706 nan 8.190 nan 0.000 0.431 67 L N 7.358 128.580 121.223 -0.003 0.000 2.325 67 L HA 0.393 4.746 4.340 0.021 0.000 0.284 67 L C 0.017 176.807 176.870 -0.134 0.000 1.089 67 L CA -0.007 54.738 54.840 -0.159 0.000 0.836 67 L CB 1.029 42.940 42.059 -0.247 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 4.844 4.480 0.021 0.000 0.350 68 M C -2.276 173.928 176.300 -0.161 0.000 1.143 68 M CA -2.591 52.616 55.300 -0.156 0.000 1.064 68 M CB 0.783 33.320 32.600 -0.104 0.000 1.429 68 M HN 0.104 nan 8.290 nan 0.000 0.418 69 P HA 0.000 nan 4.420 nan 0.000 0.262 69 P C -0.911 176.381 177.300 -0.014 0.000 1.199 69 P CA 0.146 63.125 63.100 -0.200 0.000 0.763 69 P CB 0.334 31.673 31.700 -0.602 0.000 0.790 70 D N 3.278 123.707 120.400 0.049 0.000 2.441 70 D HA 0.257 4.910 4.640 0.021 0.000 0.221 70 D C 1.299 177.679 176.300 0.134 0.000 1.156 70 D CA -0.637 53.410 54.000 0.078 0.000 0.896 70 D CB 0.483 41.316 40.800 0.056 0.000 1.028 70 D HN 0.268 nan 8.370 nan 0.000 0.509 71 A N 2.943 125.868 122.820 0.175 0.000 2.186 71 A HA -0.153 4.180 4.320 0.021 0.000 0.219 71 A C 2.090 179.743 177.584 0.115 0.000 1.159 71 A CA 1.581 53.721 52.037 0.173 0.000 0.680 71 A CB -0.457 18.529 19.000 -0.025 0.000 0.787 71 A HN 0.587 nan 8.150 nan 0.000 0.467 72 S N -0.286 115.463 115.700 0.082 0.000 2.428 72 S HA -0.136 4.346 4.470 0.021 0.000 0.230 72 S C 1.741 176.391 174.600 0.083 0.000 1.014 72 S CA 1.630 59.870 58.200 0.066 0.000 0.957 72 S CB -1.195 62.029 63.200 0.040 0.000 0.784 72 S HN 0.814 nan 8.310 nan 0.000 0.499 73 T N -0.234 114.376 114.554 0.094 0.000 3.148 73 T HA 0.495 4.857 4.350 0.021 0.000 0.253 73 T C 0.599 175.353 174.700 0.090 0.000 1.134 73 T CA 0.159 62.312 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 1.601 124.490 122.820 0.115 0.000 2.491 74 A HA 0.552 4.885 4.320 0.021 0.000 0.261 74 A C 0.082 177.696 177.584 0.050 0.000 1.101 74 A CA -0.431 51.663 52.037 0.095 0.000 0.772 74 A CB -0.171 18.892 19.000 0.106 0.000 1.043 74 A HN 0.540 nan 8.150 nan 0.000 0.501 75 V N 3.091 123.012 119.914 0.012 0.000 2.789 75 V HA 0.447 4.580 4.120 0.021 0.000 0.311 75 V C -0.193 175.854 176.094 -0.078 0.000 1.073 75 V CA -0.827 61.453 62.300 -0.033 0.000 0.921 75 V CB 1.632 33.435 31.823 -0.034 0.000 1.009 75 V HN 0.762 nan 8.190 nan 0.000 0.426 76 I N 2.476 122.964 120.570 -0.136 0.000 2.441 76 I HA 0.199 4.382 4.170 0.021 0.000 0.287 76 I C 0.567 176.590 176.117 -0.155 0.000 1.049 76 I CA 0.432 61.635 61.300 -0.162 0.000 1.381 76 I CB 0.683 38.518 38.000 -0.275 0.000 1.409 76 I HN 0.759 nan 8.210 nan 0.000 0.523 77 D N 9.332 129.636 120.400 -0.159 0.000 2.358 77 D HA 0.083 4.736 4.640 0.021 0.000 0.258 77 D C -1.632 174.493 176.300 -0.292 0.000 1.223 77 D CA -1.149 52.700 54.000 -0.252 0.000 0.886 77 D CB 1.386 41.913 40.800 -0.455 0.000 1.120 77 D HN 0.345 nan 8.370 nan 0.000 0.482 78 P HA -0.022 nan 4.420 nan 0.000 0.242 78 P C 0.508 177.435 177.300 -0.622 0.000 1.197 78 P CA 0.490 63.212 63.100 -0.630 0.000 0.765 78 P CB 0.096 31.277 31.700 -0.864 0.000 0.936 79 F N -2.173 117.729 119.950 -0.080 0.000 2.619 79 F HA 0.252 4.792 4.527 0.021 0.000 0.281 79 F C 1.289 177.185 175.800 0.159 0.000 1.065 79 F CA -0.621 57.376 58.000 -0.006 0.000 1.304 79 F CB -0.816 38.146 39.000 -0.063 0.000 1.059 79 F HN -0.334 nan 8.300 nan 0.000 0.648 80 F N 1.443 121.525 119.950 0.220 0.000 2.602 80 F HA 0.269 4.810 4.527 0.023 0.000 0.367 80 F C 1.649 177.510 175.800 0.102 0.000 1.126 80 F CA -0.715 57.369 58.000 0.139 0.000 1.321 80 F CB -0.161 38.909 39.000 0.118 0.000 1.094 80 F HN 0.025 nan 8.300 nan 0.000 0.594 81 A N 1.924 124.893 122.820 0.250 0.000 1.972 81 A HA -0.105 4.228 4.320 0.021 0.000 0.219 81 A C 0.696 178.380 177.584 0.165 0.000 1.169 81 A CA 1.124 53.259 52.037 0.164 0.000 0.635 81 A CB -0.582 18.481 19.000 0.104 0.000 0.810 81 A HN 0.691 nan 8.150 nan 0.000 0.446 82 D N -0.181 120.341 120.400 0.203 0.000 2.181 82 D HA 0.270 4.922 4.640 0.021 0.000 0.248 82 D C -0.616 175.848 176.300 0.274 0.000 1.020 82 D CA -0.119 54.027 54.000 0.243 0.000 0.891 82 D CB 1.327 42.343 40.800 0.360 0.000 1.187 82 D HN 0.041 nan 8.370 nan 0.000 0.443 83 S N 0.837 116.661 115.700 0.207 0.000 2.571 83 S HA 0.093 4.576 4.470 0.021 0.000 0.297 83 S C -0.416 174.309 174.600 0.208 0.000 1.234 83 S CA 0.139 58.441 58.200 0.169 0.000 1.120 83 S CB -0.339 62.930 63.200 0.116 0.000 0.923 83 S HN 0.299 nan 8.310 nan 0.000 0.504 84 T N 6.563 121.239 114.554 0.204 0.000 2.824 84 T HA 0.372 4.735 4.350 0.021 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 1.157 70.277 68.868 0.420 0.000 0.960 84 T HN 0.521 nan 8.240 nan 0.000 0.441 85 L N 4.818 126.099 121.223 0.096 0.000 2.272 85 L HA 0.562 4.915 4.340 0.021 0.000 0.289 85 L C -0.623 176.290 176.870 0.072 0.000 1.032 85 L CA -0.672 54.193 54.840 0.043 0.000 0.810 85 L CB 0.549 42.633 42.059 0.041 0.000 1.205 85 L HN 0.701 nan 8.230 nan 0.000 0.422 86 I N 6.134 126.722 120.570 0.030 0.000 2.441 86 I HA 0.222 4.405 4.170 0.021 0.000 0.287 86 I C 0.008 176.165 176.117 0.067 0.000 1.049 86 I CA 0.107 61.426 61.300 0.032 0.000 1.381 86 I CB 0.974 38.943 38.000 -0.052 0.000 1.409 86 I HN 0.456 nan 8.210 nan 0.000 0.523 87 I N 6.503 127.135 120.570 0.103 0.000 2.439 87 I HA 0.345 4.528 4.170 0.021 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 0.435 4.788 4.340 0.021 0.000 0.270 88 R C -1.061 175.290 176.300 0.085 0.000 1.061 88 R CA 0.201 56.358 56.100 0.094 0.000 1.107 88 R CB 0.654 31.009 30.300 0.093 0.000 0.999 88 R HN 0.693 nan 8.270 nan 0.000 0.460 89 C N 1.957 121.309 119.300 0.088 0.000 2.719 89 C HA 0.520 4.993 4.460 0.021 0.000 0.327 89 C C -1.017 173.973 174.990 0.000 0.000 1.238 89 C CA -0.875 58.159 59.018 0.026 0.000 1.727 89 C CB 1.927 29.659 27.740 -0.014 0.000 2.256 89 C HN 0.754 nan 8.230 nan 0.000 0.489 90 D N 1.154 121.525 120.400 -0.049 0.000 2.252 90 D HA 0.409 5.061 4.640 0.021 0.000 0.245 90 D C -0.600 175.635 176.300 -0.109 0.000 1.009 90 D CA -0.208 53.751 54.000 -0.068 0.000 0.870 90 D CB 1.449 42.212 40.800 -0.062 0.000 1.251 90 D HN 0.235 nan 8.370 nan 0.000 0.460 91 I N 2.608 123.105 120.570 -0.122 0.000 2.322 91 I HA 0.203 4.386 4.170 0.021 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 -0.228 37.605 38.000 -0.278 0.000 1.415 91 I HN 0.124 nan 8.210 nan 0.000 0.492 92 L N 4.560 125.717 121.223 -0.110 0.000 2.334 92 L HA 0.446 4.799 4.340 0.021 0.000 0.272 92 L C 0.410 177.213 176.870 -0.111 0.000 1.020 92 L CA -1.044 53.744 54.840 -0.087 0.000 0.812 92 L CB 1.318 43.337 42.059 -0.067 0.000 1.264 92 L HN 0.397 nan 8.230 nan 0.000 0.439 93 E N 4.078 124.235 120.200 -0.072 0.000 2.299 93 E HA 0.139 4.502 4.350 0.021 0.000 0.272 93 E C -2.306 174.253 176.600 -0.069 0.000 1.043 93 E CA -1.569 54.788 56.400 -0.072 0.000 0.895 93 E CB 0.605 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 0.683 63.745 63.100 -0.064 0.000 0.776 94 P CB 1.373 33.026 31.700 -0.077 0.000 0.881 95 G N 3.194 111.974 108.800 -0.032 0.000 4.825 95 G HA2 -0.407 3.565 3.960 0.021 0.000 0.224 95 G HA3 -0.407 3.565 3.960 0.021 0.000 0.224 95 G C 1.300 176.187 174.900 -0.021 0.000 1.356 95 G CA 1.148 46.234 45.100 -0.023 0.000 0.966 95 G HN 0.664 nan 8.290 nan 0.000 0.690 96 T N -0.282 114.259 114.554 -0.023 0.000 2.897 96 T HA 0.154 4.516 4.350 0.021 0.000 0.271 96 T C 1.422 176.109 174.700 -0.021 0.000 1.084 96 T CA 1.583 63.671 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 0.634 121.840 121.223 -0.028 0.000 3.742 97 L HA -0.222 4.130 4.340 0.021 0.000 0.431 97 L C 1.056 177.909 176.870 -0.029 0.000 1.220 97 L CA 0.939 55.761 54.840 -0.031 0.000 0.863 97 L CB -1.949 40.094 42.059 -0.027 0.000 1.751 97 L HN 0.477 nan 8.230 nan 0.000 0.922 98 Q N -0.161 119.622 119.800 -0.029 0.000 2.349 98 Q HA 0.582 4.935 4.340 0.021 0.000 0.209 98 Q C 1.155 177.135 176.000 -0.034 0.000 0.920 98 Q CA 0.614 56.401 55.803 -0.027 0.000 0.901 98 Q CB 0.645 29.369 28.738 -0.024 0.000 1.021 98 Q HN 0.630 nan 8.270 nan 0.000 0.519 99 G N 0.652 109.432 108.800 -0.033 0.000 3.435 99 G HA2 -0.200 3.773 3.960 0.021 0.000 0.683 99 G HA3 -0.200 3.773 3.960 0.021 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 0.146 nan 8.290 nan 0.000 0.508 100 Y N 2.408 122.581 120.300 -0.213 0.000 2.916 100 Y HA 0.063 4.625 4.550 0.020 0.000 0.344 100 Y C 1.783 177.540 175.900 -0.239 0.000 1.282 100 Y CA 0.667 58.604 58.100 -0.271 0.000 1.604 100 Y CB 0.519 38.714 38.460 -0.442 0.000 1.207 100 Y HN 0.761 nan 8.280 nan 0.000 0.561 101 D N 2.184 122.318 120.400 -0.443 0.000 2.338 101 D HA 0.000 4.653 4.640 0.021 0.000 0.239 101 D C 1.392 177.426 176.300 -0.442 0.000 1.095 101 D CA 0.542 54.314 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 -0.331 119.734 120.500 -0.725 0.000 2.419 102 R HA 0.084 4.437 4.340 0.021 0.000 0.235 102 R C -0.274 175.862 176.300 -0.273 0.000 0.899 102 R CA -0.239 55.516 56.100 -0.576 0.000 1.048 102 R CB 0.473 30.141 30.300 -1.053 0.000 1.182 102 R HN 0.053 nan 8.270 nan 0.000 0.544 103 D N 1.409 121.642 120.400 -0.279 0.000 2.338 103 D HA 0.022 4.675 4.640 0.021 0.000 0.255 103 D C -1.466 174.791 176.300 -0.071 0.000 1.237 103 D CA -2.243 51.725 54.000 -0.053 0.000 0.883 103 D CB 1.441 42.184 40.800 -0.095 0.000 1.087 103 D HN -0.033 nan 8.370 nan 0.000 0.485 104 P HA -0.201 nan 4.420 nan 0.000 0.218 104 P C 1.407 178.505 177.300 -0.336 0.000 1.148 104 P CA 0.916 63.957 63.100 -0.098 0.000 0.822 104 P CB 0.385 32.124 31.700 0.065 0.000 0.784 105 R N 0.131 120.293 120.500 -0.564 0.000 2.073 105 R HA -0.066 4.286 4.340 0.021 0.000 0.234 105 R C 2.590 178.745 176.300 -0.243 0.000 1.134 105 R CA 1.963 57.683 56.100 -0.634 0.000 0.952 105 R CB -0.661 29.346 30.300 -0.489 0.000 0.850 105 R HN 0.062 nan 8.270 nan 0.000 0.433 106 S N 0.732 116.319 115.700 -0.188 0.000 2.359 106 S HA -0.202 4.281 4.470 0.021 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 1.722 122.152 120.570 -0.233 0.000 2.194 107 I HA -0.299 3.884 4.170 0.021 0.000 0.246 107 I C 2.720 178.709 176.117 -0.213 0.000 1.093 107 I CA 1.287 62.384 61.300 -0.338 0.000 1.355 107 I CB -0.675 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 0.909 123.676 122.820 -0.089 0.000 1.877 108 A HA -0.213 4.120 4.320 0.021 0.000 0.216 108 A C 2.353 179.965 177.584 0.047 0.000 1.186 108 A CA 1.584 53.648 52.037 0.045 0.000 0.620 108 A CB -0.449 18.687 19.000 0.227 0.000 0.822 108 A HN 0.327 nan 8.150 nan 0.000 0.443 109 K N -0.522 119.891 120.400 0.022 0.000 2.063 109 K HA -0.155 4.177 4.320 0.021 0.000 0.208 109 K C 2.275 178.892 176.600 0.028 0.000 1.048 109 K CA 1.515 57.820 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 0.540 121.035 120.500 -0.010 0.000 2.091 110 R HA -0.120 4.233 4.340 0.021 0.000 0.238 110 R C 2.446 178.783 176.300 0.063 0.000 1.136 110 R CA 1.350 57.453 56.100 0.005 0.000 0.959 110 R CB -0.469 29.795 30.300 -0.060 0.000 0.856 110 R HN 0.204 nan 8.270 nan 0.000 0.437 111 A N 1.392 124.238 122.820 0.043 0.000 1.940 111 A HA -0.208 4.125 4.320 0.021 0.000 0.219 111 A C 1.921 179.620 177.584 0.193 0.000 1.176 111 A CA 1.440 53.549 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 -0.219 120.070 120.200 0.148 0.000 2.047 112 E HA -0.179 4.183 4.350 0.021 0.000 0.191 112 E C 1.480 178.157 176.600 0.129 0.000 0.987 112 E CA 1.188 57.674 56.400 0.144 0.000 0.799 112 E CB -0.260 29.508 29.700 0.113 0.000 0.752 112 E HN 0.537 nan 8.360 nan 0.000 0.449 113 D N 0.292 120.759 120.400 0.111 0.000 2.117 113 D HA -0.178 4.475 4.640 0.021 0.000 0.197 113 D C 1.765 178.133 176.300 0.112 0.000 0.987 113 D CA 0.916 54.971 54.000 0.091 0.000 0.829 113 D CB -0.461 40.383 40.800 0.073 0.000 0.961 113 D HN 0.195 nan 8.370 nan 0.000 0.460 114 Y N 1.496 121.821 120.300 0.042 0.000 2.207 114 Y HA -0.195 4.367 4.550 0.019 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 4.072 4.340 0.021 0.000 0.210 115 L C 2.472 179.341 176.870 -0.002 0.000 1.073 115 L CA 1.902 56.806 54.840 0.107 0.000 0.748 115 L CB -0.455 41.704 42.059 0.167 0.000 0.891 115 L HN 0.317 nan 8.230 nan 0.000 0.431 116 R N -0.505 120.001 120.500 0.010 0.000 2.073 116 R HA -0.162 4.191 4.340 0.021 0.000 0.234 116 R C 2.272 178.540 176.300 -0.054 0.000 1.134 116 R CA 1.478 57.573 56.100 -0.010 0.000 0.952 116 R CB -0.459 29.847 30.300 0.010 0.000 0.850 116 R HN 0.467 nan 8.270 nan 0.000 0.433 117 A N 0.671 123.434 122.820 -0.094 0.000 1.972 117 A HA -0.163 4.170 4.320 0.021 0.000 0.219 117 A C 2.137 179.608 177.584 -0.188 0.000 1.169 117 A CA 2.007 53.965 52.037 -0.131 0.000 0.635 117 A CB -0.764 18.146 19.000 -0.149 0.000 0.810 117 A HN 0.547 nan 8.150 nan 0.000 0.446 118 T N -4.039 110.351 114.554 -0.275 0.000 3.085 118 T HA 0.322 4.685 4.350 0.021 0.000 0.263 118 T C 1.558 176.206 174.700 -0.087 0.000 1.127 118 T CA 1.113 63.084 62.100 -0.215 0.000 1.103 118 T CB -0.400 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 3.664 3.960 0.021 0.000 0.263 119 G HA3 -0.309 3.664 3.960 0.021 0.000 0.263 119 G C 0.786 175.689 174.900 0.004 0.000 0.989 119 G CA 0.592 45.679 45.100 -0.021 0.000 0.692 119 G HN 0.623 nan 8.290 nan 0.000 0.526 120 I N 0.121 120.702 120.570 0.017 0.000 2.394 120 I HA 0.279 4.462 4.170 0.021 0.000 0.251 120 I C 1.577 177.727 176.117 0.056 0.000 1.136 120 I CA 1.433 62.767 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 0.291 4.624 4.320 0.021 0.000 0.291 121 A C -0.423 177.168 177.584 0.012 0.000 1.102 121 A CA -0.553 51.495 52.037 0.018 0.000 0.660 121 A CB 0.478 19.480 19.000 0.002 0.000 1.283 121 A HN 0.122 nan 8.150 nan 0.000 0.430 122 D N -0.129 120.271 120.400 0.001 0.000 2.277 122 D HA 0.082 4.734 4.640 0.021 0.000 0.209 122 D C 0.642 176.951 176.300 0.014 0.000 0.970 122 D CA 1.712 55.717 54.000 0.007 0.000 0.874 122 D CB 0.138 40.940 40.800 0.003 0.000 0.982 122 D HN 0.741 nan 8.370 nan 0.000 0.504 123 T N -0.806 113.746 114.554 -0.003 0.000 2.912 123 T HA 0.536 4.898 4.350 0.021 0.000 0.299 123 T C -0.431 174.252 174.700 -0.029 0.000 1.052 123 T CA -0.960 61.142 62.100 0.004 0.000 0.996 123 T CB 2.596 71.466 68.868 0.003 0.000 1.070 123 T HN -0.109 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 4.747 4.120 0.021 0.000 0.282 124 V C -0.674 175.427 176.094 0.013 0.000 1.031 124 V CA -0.945 61.355 62.300 0.000 0.000 0.881 124 V CB 0.753 32.687 31.823 0.184 0.000 0.982 124 V HN 0.740 nan 8.190 nan 0.000 0.451 125 L N 5.445 126.565 121.223 -0.172 0.000 2.287 125 L HA 0.628 4.981 4.340 0.021 0.000 0.287 125 L C -0.608 176.112 176.870 -0.249 0.000 1.022 125 L CA -0.020 54.739 54.840 -0.135 0.000 0.814 125 L CB 1.033 42.907 42.059 -0.308 0.000 1.217 125 L HN 0.509 nan 8.230 nan 0.000 0.420 126 F N 1.187 121.035 119.950 -0.170 0.000 2.469 126 F HA 0.711 5.245 4.527 0.010 0.000 0.332 126 F C 0.784 176.495 175.800 -0.149 0.000 1.103 126 F CA -0.633 57.201 58.000 -0.277 0.000 0.979 126 F CB 2.340 40.968 39.000 -0.620 0.000 1.137 126 F HN 0.444 nan 8.300 nan 0.000 0.463 127 G N 3.905 112.744 108.800 0.064 0.000 3.405 127 G HA2 0.510 4.483 3.960 0.021 0.000 0.318 127 G HA3 0.510 4.483 3.960 0.021 0.000 0.318 127 G C -3.262 171.726 174.900 0.146 0.000 1.597 127 G CA -1.488 43.679 45.100 0.111 0.000 1.022 127 G HN 0.219 nan 8.290 nan 0.000 0.506 128 P HA 0.276 nan 4.420 nan 0.000 0.280 128 P C -0.288 177.071 177.300 0.099 0.000 1.244 128 P CA -0.178 63.018 63.100 0.161 0.000 0.784 128 P CB 1.405 33.255 31.700 0.249 0.000 0.913 129 E N 3.806 124.078 120.200 0.121 0.000 2.490 129 E HA 0.238 4.600 4.350 0.021 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 0.015 29.743 29.700 0.047 0.000 1.342 129 E HN 0.398 nan 8.360 nan 0.000 0.454 130 P HA 0.015 nan 4.420 nan 0.000 0.271 130 P C -0.551 176.907 177.300 0.263 0.000 1.226 130 P CA 0.134 63.289 63.100 0.092 0.000 0.765 130 P CB 0.763 32.410 31.700 -0.088 0.000 0.835 131 E N 2.320 122.679 120.200 0.265 0.000 2.212 131 E HA 0.630 4.993 4.350 0.021 0.000 0.270 131 E C -0.508 176.231 176.600 0.231 0.000 0.956 131 E CA -0.635 55.851 56.400 0.144 0.000 0.825 131 E CB 0.983 30.672 29.700 -0.018 0.000 1.167 131 E HN 0.416 nan 8.360 nan 0.000 0.400 132 F N -0.952 118.906 119.950 -0.154 0.000 2.650 132 F HA 0.679 5.218 4.527 0.020 0.000 0.320 132 F C -1.295 174.191 175.800 -0.523 0.000 1.091 132 F CA -1.342 56.423 58.000 -0.391 0.000 0.962 132 F CB 0.863 39.435 39.000 -0.713 0.000 1.363 132 F HN 0.230 nan 8.300 nan 0.000 0.482 133 F N 1.443 121.236 119.950 -0.263 0.000 2.480 133 F HA 0.657 5.197 4.527 0.022 0.000 0.329 133 F C -0.776 174.718 175.800 -0.511 0.000 1.091 133 F CA -0.886 56.823 58.000 -0.486 0.000 0.972 133 F CB 2.019 40.536 39.000 -0.805 0.000 1.150 133 F HN 0.360 nan 8.300 nan 0.000 0.467 134 L N 4.773 125.856 121.223 -0.234 0.000 2.356 134 L HA 0.460 4.813 4.340 0.021 0.000 0.264 134 L C -1.249 175.617 176.870 -0.007 0.000 1.029 134 L CA -0.408 54.363 54.840 -0.115 0.000 0.897 134 L CB -0.458 41.585 42.059 -0.027 0.000 1.256 134 L HN 0.264 nan 8.230 nan 0.000 0.444 135 F N 1.191 121.237 119.950 0.160 0.000 2.408 135 F HA 0.408 4.948 4.527 0.023 0.000 0.325 135 F C 1.504 177.371 175.800 0.110 0.000 1.082 135 F CA -0.789 57.298 58.000 0.146 0.000 1.032 135 F CB 0.651 39.742 39.000 0.153 0.000 1.259 135 F HN 0.344 nan 8.300 nan 0.000 0.503 136 D N -0.642 119.951 120.400 0.323 0.000 2.277 136 D HA -0.002 4.651 4.640 0.021 0.000 0.209 136 D C -0.261 176.139 176.300 0.166 0.000 0.970 136 D CA 1.112 55.228 54.000 0.194 0.000 0.874 136 D CB 0.235 41.127 40.800 0.154 0.000 0.982 136 D HN 0.513 nan 8.370 nan 0.000 0.504 137 D N -0.396 120.112 120.400 0.180 0.000 2.970 137 D HA 0.374 5.026 4.640 0.021 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 1.849 42.706 40.800 0.095 0.000 1.590 137 D HN -0.189 nan 8.370 nan 0.000 0.551 138 I N 2.854 123.486 120.570 0.102 0.000 2.468 138 I HA 0.542 4.725 4.170 0.021 0.000 0.285 138 I C -1.487 174.645 176.117 0.024 0.000 1.039 138 I CA -0.219 61.143 61.300 0.104 0.000 1.074 138 I CB 1.207 39.358 38.000 0.251 0.000 1.228 138 I HN 0.399 nan 8.210 nan 0.000 0.436 139 R N 6.760 127.262 120.500 0.003 0.000 2.599 139 R HA 0.849 5.201 4.340 0.021 0.000 0.295 139 R C -1.556 174.665 176.300 -0.132 0.000 0.963 139 R CA -0.485 55.540 56.100 -0.125 0.000 0.883 139 R CB 1.778 32.080 30.300 0.002 0.000 1.171 139 R HN 0.584 nan 8.270 nan 0.000 0.450 140 F N -1.232 118.556 119.950 -0.271 0.000 2.741 140 F HA 0.875 5.414 4.527 0.021 0.000 0.311 140 F C -0.599 174.891 175.800 -0.517 0.000 1.149 140 F CA -1.184 56.465 58.000 -0.586 0.000 0.930 140 F CB 1.524 40.340 39.000 -0.307 0.000 1.312 140 F HN 0.615 nan 8.300 nan 0.000 0.450 141 G N -0.128 108.507 108.800 -0.274 0.000 2.556 141 G HA2 0.758 4.731 3.960 0.021 0.000 0.294 141 G HA3 0.758 4.731 3.960 0.021 0.000 0.294 141 G C -2.513 172.427 174.900 0.068 0.000 1.516 141 G CA -0.320 44.785 45.100 0.008 0.000 0.824 141 G HN 1.543 nan 8.290 nan 0.000 0.535 142 A N -0.105 122.765 122.820 0.083 0.000 2.422 142 A HA 0.983 5.316 4.320 0.021 0.000 0.302 142 A C -0.212 177.406 177.584 0.057 0.000 1.041 142 A CA 0.072 52.147 52.037 0.063 0.000 0.708 142 A CB 1.921 20.946 19.000 0.042 0.000 1.257 142 A HN 2.204 nan 8.150 nan 0.000 0.414 143 S N 1.474 117.202 115.700 0.047 0.000 2.638 143 S HA 0.483 4.966 4.470 0.021 0.000 0.274 143 S C 0.857 175.475 174.600 0.030 0.000 1.157 143 S CA -0.016 58.205 58.200 0.035 0.000 0.826 143 S CB 0.888 64.106 63.200 0.029 0.000 1.139 143 S HN 1.336 nan 8.310 nan 0.000 0.474 144 I N 2.379 122.966 120.570 0.027 0.000 2.194 144 I HA -0.167 4.016 4.170 0.021 0.000 0.246 144 I C 2.001 178.135 176.117 0.029 0.000 1.093 144 I CA 2.461 63.780 61.300 0.031 0.000 1.355 144 I CB -0.241 37.775 38.000 0.027 0.000 1.046 144 I HN 0.824 nan 8.210 nan 0.000 0.413 145 S N -0.313 115.393 115.700 0.011 0.000 2.603 145 S HA 0.404 4.887 4.470 0.021 0.000 0.220 145 S C 0.632 175.206 174.600 -0.043 0.000 0.967 145 S CA 0.129 58.323 58.200 -0.010 0.000 0.920 145 S CB -0.100 63.088 63.200 -0.019 0.000 0.773 145 S HN 0.758 nan 8.310 nan 0.000 0.529 146 G N 0.026 108.809 108.800 -0.028 0.000 2.341 146 G HA2 0.431 4.404 3.960 0.021 0.000 0.293 146 G HA3 0.431 4.404 3.960 0.021 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 1.163 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 5.361 4.470 0.021 0.000 0.269 147 S C -1.097 173.573 174.600 0.116 0.000 1.153 147 S CA -0.129 58.109 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 -1.116 117.938 119.070 -0.028 0.000 3.037 148 H HA 0.811 5.380 4.556 0.022 0.000 0.336 148 H C -2.116 173.228 175.328 0.028 0.000 1.323 148 H CA -0.871 55.159 56.048 -0.030 0.000 1.159 148 H CB 0.964 30.701 29.762 -0.041 0.000 1.882 148 H HN 1.064 nan 8.280 nan 0.000 0.535 149 V N 0.671 120.555 119.914 -0.050 0.000 2.888 149 V HA 0.794 4.927 4.120 0.021 0.000 0.309 149 V C -1.332 174.760 176.094 -0.004 0.000 1.114 149 V CA 0.077 62.341 62.300 -0.059 0.000 0.940 149 V CB 1.491 33.277 31.823 -0.062 0.000 1.021 149 V HN 1.330 nan 8.190 nan 0.000 0.426 150 A N 7.316 130.142 122.820 0.010 0.000 2.411 150 A HA 0.826 5.159 4.320 0.021 0.000 0.285 150 A C -1.015 176.518 177.584 -0.085 0.000 1.129 150 A CA -0.417 51.601 52.037 -0.032 0.000 0.736 150 A CB 0.855 19.881 19.000 0.043 0.000 1.186 150 A HN 0.814 nan 8.150 nan 0.000 0.445 151 I N 1.845 122.293 120.570 -0.203 0.000 2.359 151 I HA 0.452 4.635 4.170 0.021 0.000 0.294 151 I C -0.699 175.367 176.117 -0.085 0.000 0.987 151 I CA -0.201 60.918 61.300 -0.301 0.000 1.225 151 I CB 1.852 39.519 38.000 -0.555 0.000 1.366 151 I HN 0.588 nan 8.210 nan 0.000 0.466 152 D N 4.216 124.619 120.400 0.006 0.000 2.947 152 D HA 0.464 5.116 4.640 0.021 0.000 0.224 152 D C -1.749 174.692 176.300 0.236 0.000 1.230 152 D CA -0.282 53.878 54.000 0.268 0.000 0.871 152 D CB 2.161 43.102 40.800 0.233 0.000 1.671 152 D HN 0.495 nan 8.370 nan 0.000 0.507 153 D N 2.136 122.690 120.400 0.256 0.000 2.736 153 D HA 0.200 4.853 4.640 0.021 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 42.512 40.800 0.281 0.000 1.587 153 D HN 0.225 nan 8.370 nan 0.000 0.463 154 I N 2.153 122.752 120.570 0.048 0.000 2.315 154 I HA -0.148 4.035 4.170 0.021 0.000 0.251 154 I C 1.327 177.397 176.117 -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 0.261 120.421 120.200 -0.068 0.000 2.502 155 E HA 0.104 4.467 4.350 0.021 0.000 0.194 155 E C 1.017 177.474 176.600 -0.239 0.000 1.062 155 E CA 0.259 56.611 56.400 -0.079 0.000 0.867 155 E CB -0.196 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 0.783 109.254 108.800 -0.548 0.000 2.335 156 G HA2 0.162 4.135 3.960 0.021 0.000 0.268 156 G HA3 0.162 4.135 3.960 0.021 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 3.213 125.781 122.820 -0.419 0.000 1.997 157 A HA -0.191 4.142 4.320 0.021 0.000 0.221 157 A C 1.987 179.578 177.584 0.012 0.000 1.172 157 A CA 2.026 54.004 52.037 -0.099 0.000 0.645 157 A CB -0.733 18.303 19.000 0.061 0.000 0.813 157 A HN 1.169 nan 8.150 nan 0.000 0.454 158 W N -0.200 121.135 121.300 0.060 0.000 2.421 158 W HA -0.077 4.596 4.660 0.021 0.000 0.270 158 W C 0.994 177.541 176.519 0.046 0.000 1.233 158 W CA 0.899 58.270 57.345 0.043 0.000 1.226 158 W CB -1.102 28.376 29.460 0.030 0.000 1.121 158 W HN 0.333 nan 8.180 nan 0.000 0.579 159 N N 0.874 119.502 118.700 -0.121 0.000 2.515 159 N HA -0.099 4.653 4.740 0.021 0.000 0.191 159 N C 1.810 177.364 175.510 0.073 0.000 1.182 159 N CA 0.877 53.945 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 -0.318 115.410 115.700 0.046 0.000 2.402 160 S HA -0.206 4.277 4.470 0.021 0.000 0.233 160 S C 1.905 176.532 174.600 0.045 0.000 1.030 160 S CA 1.455 59.680 58.200 0.042 0.000 1.003 160 S CB -0.405 62.813 63.200 0.031 0.000 0.813 160 S HN 0.387 nan 8.310 nan 0.000 0.477 161 S N 0.187 115.915 115.700 0.048 0.000 2.524 161 S HA 0.144 4.627 4.470 0.021 0.000 0.216 161 S C 0.637 175.232 174.600 -0.009 0.000 0.987 161 S CA -0.186 58.030 58.200 0.026 0.000 0.909 161 S CB -0.703 62.517 63.200 0.033 0.000 0.781 161 S HN 0.397 nan 8.310 nan 0.000 0.521 162 T N 3.752 118.283 114.554 -0.039 0.000 2.888 162 T HA 0.170 4.533 4.350 0.021 0.000 0.301 162 T C -0.097 174.450 174.700 -0.254 0.000 1.001 162 T CA 0.109 62.090 62.100 -0.198 0.000 1.147 162 T CB 0.452 69.075 68.868 -0.408 0.000 0.931 162 T HN 0.312 nan 8.240 nan 0.000 0.541 163 K N 2.594 122.847 120.400 -0.245 0.000 2.297 163 K HA 0.185 4.518 4.320 0.021 0.000 0.286 163 K C -0.318 176.121 176.600 -0.268 0.000 1.053 163 K CA -0.222 55.968 56.287 -0.162 0.000 0.940 163 K CB 0.697 33.146 32.500 -0.084 0.000 1.019 163 K HN 0.631 nan 8.250 nan 0.000 0.475 164 Y N 1.115 121.421 120.300 0.010 0.000 2.445 164 Y HA -0.067 4.496 4.550 0.021 0.000 0.247 164 Y C 1.303 177.208 175.900 0.009 0.000 1.129 164 Y CA 0.153 58.260 58.100 0.011 0.000 1.251 164 Y CB 0.271 38.737 38.460 0.009 0.000 1.176 164 Y HN 0.908 nan 8.280 nan 0.000 0.522 165 E N -1.850 118.431 120.200 0.134 0.000 4.586 165 E HA -0.318 4.045 4.350 0.021 0.000 0.271 165 E C 1.565 178.212 176.600 0.078 0.000 0.767 165 E CA 1.608 58.059 56.400 0.085 0.000 1.491 165 E CB -1.803 27.938 29.700 0.068 0.000 1.758 165 E HN 0.413 nan 8.360 nan 0.000 0.398 166 G N 0.688 109.543 108.800 0.093 0.000 2.464 166 G HA2 0.415 4.388 3.960 0.021 0.000 0.217 166 G HA3 0.415 4.388 3.960 0.021 0.000 0.217 166 G C 0.983 175.915 174.900 0.053 0.000 1.138 166 G CA 0.452 45.583 45.100 0.052 0.000 0.793 166 G HN 1.331 nan 8.290 nan 0.000 0.539 167 G N -0.917 107.938 108.800 0.091 0.000 2.362 167 G HA2 -0.113 3.860 3.960 0.021 0.000 0.656 167 G HA3 -0.113 3.860 3.960 0.021 0.000 0.656 167 G C 0.103 175.073 174.900 0.117 0.000 1.376 167 G CA 0.219 45.369 45.100 0.084 0.000 0.971 167 G HN 0.140 nan 8.290 nan 0.000 0.636 168 N N 0.250 119.023 118.700 0.122 0.000 2.409 168 N HA -0.051 4.702 4.740 0.021 0.000 0.174 168 N C 1.541 177.071 175.510 0.032 0.000 1.037 168 N CA 1.311 54.462 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 -1.197 119.204 120.400 0.002 0.000 3.580 169 K HA -0.221 4.111 4.320 0.021 0.000 0.288 169 K C 1.096 177.619 176.600 -0.128 0.000 1.160 169 K CA 1.321 57.593 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 3.620 3.960 0.021 0.000 0.273 170 G HA3 -0.353 3.620 3.960 0.021 0.000 0.273 170 G C 0.022 174.734 174.900 -0.314 0.000 0.995 170 G CA 1.288 46.267 45.100 -0.202 0.000 0.671 170 G HN 0.615 nan 8.290 nan 0.000 0.539 171 H N 0.097 119.159 119.070 -0.013 0.000 2.723 171 H HA 0.572 5.141 4.556 0.021 0.000 0.294 171 H C 0.680 175.994 175.328 -0.025 0.000 1.079 171 H CA 0.177 56.216 56.048 -0.016 0.000 1.411 171 H CB 0.838 30.590 29.762 -0.017 0.000 1.439 171 H HN 0.471 nan 8.280 nan 0.000 0.474 172 R N 3.891 124.421 120.500 0.049 0.000 2.604 172 R HA 0.242 4.594 4.340 0.021 0.000 0.270 172 R C -2.993 173.305 176.300 -0.004 0.000 1.052 172 R CA -1.683 54.419 56.100 0.004 0.000 0.902 172 R CB 2.162 32.442 30.300 -0.033 0.000 1.233 172 R HN 0.367 nan 8.270 nan 0.000 0.455 173 P HA 0.105 nan 4.420 nan 0.000 0.271 173 P C 0.047 177.348 177.300 0.002 0.000 1.233 173 P CA 0.038 63.121 63.100 -0.028 0.000 0.764 173 P CB 1.100 32.752 31.700 -0.080 0.000 0.825 174 G N 2.175 110.985 108.800 0.017 0.000 2.647 174 G HA2 0.159 4.131 3.960 0.021 0.000 0.271 174 G HA3 0.159 4.131 3.960 0.021 0.000 0.271 174 G C 1.357 176.296 174.900 0.065 0.000 1.300 174 G CA -0.032 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 -1.840 118.127 119.914 0.087 0.000 2.255 175 V HA -0.034 4.099 4.120 0.021 0.000 0.247 175 V C 1.841 177.995 176.094 0.099 0.000 1.051 175 V CA 2.113 64.482 62.300 0.115 0.000 1.018 175 V CB -0.601 31.291 31.823 0.115 0.000 0.641 175 V HN 0.554 nan 8.190 nan 0.000 0.445 176 K N 0.991 121.431 120.400 0.067 0.000 2.570 176 K HA 0.363 4.696 4.320 0.021 0.000 0.210 176 K C 1.264 177.895 176.600 0.052 0.000 1.048 176 K CA 0.479 56.801 56.287 0.059 0.000 1.167 176 K CB 0.416 32.934 32.500 0.029 0.000 0.892 176 K HN 0.636 nan 8.250 nan 0.000 0.480 177 G N -0.178 108.654 108.800 0.053 0.000 3.502 177 G HA2 0.022 3.995 3.960 0.021 0.000 0.267 177 G HA3 0.022 3.995 3.960 0.021 0.000 0.267 177 G C 0.976 175.878 174.900 0.003 0.000 1.090 177 G CA -0.250 44.871 45.100 0.036 0.000 0.795 177 G HN 0.323 nan 8.290 nan 0.000 0.535 178 G N -0.162 108.640 108.800 0.002 0.000 2.598 178 G HA2 -0.087 3.886 3.960 0.021 0.000 0.215 178 G HA3 -0.087 3.886 3.960 0.021 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 0.951 121.205 120.300 -0.077 0.000 2.613 179 Y HA 0.376 4.938 4.550 0.020 0.000 0.354 179 Y C 0.249 176.149 175.900 0.001 0.000 1.063 179 Y CA -0.923 57.124 58.100 -0.089 0.000 1.384 179 Y CB -0.281 38.029 38.460 -0.250 0.000 1.199 179 Y HN 0.167 nan 8.280 nan 0.000 0.517 180 F N 1.553 121.319 119.950 -0.307 0.000 2.411 180 F HA -0.209 4.330 4.527 0.020 0.000 0.393 180 F C -1.804 173.902 175.800 -0.157 0.000 0.576 180 F CA -0.394 57.434 58.000 -0.287 0.000 1.609 180 F CB -2.400 36.414 39.000 -0.309 0.000 2.186 180 F HN 0.400 nan 8.300 nan 0.000 0.274 181 P HA 0.401 nan 4.420 nan 0.000 0.268 181 P C 0.083 177.361 177.300 -0.036 0.000 1.205 181 P CA -0.145 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 0.542 120.431 119.914 -0.042 0.000 3.237 182 V HA 0.240 4.373 4.120 0.021 0.000 0.305 182 V C -2.250 173.817 176.094 -0.045 0.000 1.096 182 V CA -1.832 60.437 62.300 -0.053 0.000 1.130 182 V CB -1.086 30.703 31.823 -0.057 0.000 1.048 182 V HN 0.433 nan 8.190 nan 0.000 0.484 183 P HA 0.086 nan 4.420 nan 0.000 0.266 183 P C -1.796 175.461 177.300 -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 0.002 0.000 1.212 184 P CA 0.523 63.596 63.100 -0.044 0.000 0.774 184 P CB 0.137 31.805 31.700 -0.053 0.000 0.999 185 V N 0.816 120.728 119.914 -0.003 0.000 2.343 185 V HA -0.153 3.979 4.120 0.021 0.000 0.247 185 V C 1.187 177.285 176.094 0.008 0.000 1.051 185 V CA 1.836 64.151 62.300 0.024 0.000 1.036 185 V CB -1.164 30.663 31.823 0.007 0.000 0.654 185 V HN 0.211 nan 8.190 nan 0.000 0.451 186 D N -0.226 120.176 120.400 0.004 0.000 2.365 186 D HA 0.108 4.760 4.640 0.021 0.000 0.237 186 D C 1.302 177.641 176.300 0.065 0.000 1.190 186 D CA 0.609 54.648 54.000 0.063 0.000 0.867 186 D CB 1.292 42.129 40.800 0.062 0.000 1.050 186 D HN 0.248 nan 8.370 nan 0.000 0.491 187 S N 2.616 118.363 115.700 0.079 0.000 2.522 187 S HA -0.014 4.469 4.470 0.021 0.000 0.227 187 S C 1.500 176.109 174.600 0.015 0.000 0.986 187 S CA 0.387 58.611 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 0.428 123.251 122.820 0.006 0.000 2.460 188 A HA 0.403 4.736 4.320 0.021 0.000 0.258 188 A C 1.796 179.314 177.584 -0.111 0.000 1.300 188 A CA 0.179 52.169 52.037 -0.079 0.000 0.913 188 A CB -0.321 18.599 19.000 -0.134 0.000 1.031 188 A HN 0.448 nan 8.150 nan 0.000 0.512 189 Q N 1.246 121.022 119.800 -0.041 0.000 2.014 189 Q HA -0.232 4.121 4.340 0.021 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 -0.565 119.799 120.400 -0.060 0.000 2.178 190 D HA -0.109 4.544 4.640 0.021 0.000 0.201 190 D C 1.906 178.060 176.300 -0.244 0.000 0.980 190 D CA 1.229 55.195 54.000 -0.057 0.000 0.842 190 D CB -0.101 40.741 40.800 0.071 0.000 0.948 190 D HN 0.422 nan 8.370 nan 0.000 0.472 191 I N 0.531 120.828 120.570 -0.455 0.000 2.286 191 I HA -0.172 4.011 4.170 0.021 0.000 0.245 191 I C 2.504 178.320 176.117 -0.502 0.000 1.104 191 I CA 0.767 61.577 61.300 -0.816 0.000 1.397 191 I CB -0.162 37.374 38.000 -0.773 0.000 1.072 191 I HN -0.122 nan 8.210 nan 0.000 0.417 192 R N 0.573 120.814 120.500 -0.431 0.000 2.066 192 R HA -0.089 4.264 4.340 0.021 0.000 0.232 192 R C 2.565 178.490 176.300 -0.626 0.000 1.131 192 R CA 1.581 57.362 56.100 -0.531 0.000 0.955 192 R CB -0.426 29.432 30.300 -0.737 0.000 0.851 192 R HN 0.248 nan 8.270 nan 0.000 0.432 193 S N 0.869 116.241 115.700 -0.548 0.000 2.370 193 S HA -0.165 4.318 4.470 0.021 0.000 0.226 193 S C 1.763 176.308 174.600 -0.092 0.000 1.033 193 S CA 1.114 59.214 58.200 -0.166 0.000 1.011 193 S CB -0.153 63.061 63.200 0.023 0.000 0.852 193 S HN 0.317 nan 8.310 nan 0.000 0.457 194 E N 0.743 120.877 120.200 -0.110 0.000 2.085 194 E HA -0.125 4.238 4.350 0.021 0.000 0.194 194 E C 2.028 178.592 176.600 -0.059 0.000 0.994 194 E CA 1.023 57.398 56.400 -0.041 0.000 0.801 194 E CB -0.196 29.506 29.700 0.003 0.000 0.743 194 E HN 0.541 nan 8.360 nan 0.000 0.453 195 M N -0.319 119.197 119.600 -0.140 0.000 2.159 195 M HA -0.199 4.294 4.480 0.021 0.000 0.263 195 M C 2.611 178.853 176.300 -0.097 0.000 1.063 195 M CA 1.048 56.264 55.300 -0.141 0.000 1.110 195 M CB -0.304 32.159 32.600 -0.229 0.000 1.374 195 M HN 0.214 nan 8.290 nan 0.000 0.411 196 C N 0.421 119.679 119.300 -0.069 0.000 2.436 196 C HA -0.113 4.360 4.460 0.021 0.000 0.277 196 C C 2.676 177.668 174.990 0.002 0.000 1.241 196 C CA 0.615 59.635 59.018 0.003 0.000 1.721 196 C CB -1.095 26.693 27.740 0.081 0.000 2.043 196 C HN 0.526 nan 8.230 nan 0.000 0.472 197 L N 0.555 121.777 121.223 -0.002 0.000 2.012 197 L HA -0.151 4.201 4.340 0.021 0.000 0.210 197 L C 2.566 179.421 176.870 -0.025 0.000 1.073 197 L CA 1.379 56.217 54.840 -0.004 0.000 0.748 197 L CB -0.962 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 -0.487 119.405 119.914 -0.038 0.000 2.515 198 V HA -0.284 3.849 4.120 0.021 0.000 0.250 198 V C 2.490 178.548 176.094 -0.059 0.000 1.058 198 V CA 1.637 63.891 62.300 -0.077 0.000 1.064 198 V CB -0.397 31.376 31.823 -0.083 0.000 0.675 198 V HN 0.388 nan 8.190 nan 0.000 0.461 199 M N -0.653 118.927 119.600 -0.033 0.000 2.117 199 M HA -0.200 4.293 4.480 0.021 0.000 0.262 199 M C 2.258 178.559 176.300 0.002 0.000 1.065 199 M CA 1.888 57.184 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 0.371 nan 8.290 nan 0.000 0.408 200 E N -0.113 120.086 120.200 -0.001 0.000 2.106 200 E HA -0.256 4.107 4.350 0.021 0.000 0.192 200 E C 1.954 178.546 176.600 -0.014 0.000 0.984 200 E CA 1.005 57.404 56.400 -0.002 0.000 0.806 200 E CB -0.256 29.445 29.700 0.001 0.000 0.750 200 E HN 0.565 nan 8.360 nan 0.000 0.458 201 Q N 0.068 119.850 119.800 -0.030 0.000 2.297 201 Q HA -0.109 4.244 4.340 0.021 0.000 0.208 201 Q C 1.581 177.550 176.000 -0.051 0.000 0.981 201 Q CA 0.948 56.723 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 -1.684 117.892 119.600 -0.040 0.000 2.419 202 M HA 0.195 4.688 4.480 0.021 0.000 0.252 202 M C 0.640 176.939 176.300 -0.001 0.000 1.143 202 M CA 0.593 55.878 55.300 -0.026 0.000 0.985 202 M CB 1.241 33.834 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 3.786 3.960 0.021 0.000 0.231 203 G HA3 -0.187 3.786 3.960 0.021 0.000 0.231 203 G C -0.379 174.524 174.900 0.005 0.000 0.984 203 G CA -0.436 44.666 45.100 0.003 0.000 0.660 203 G HN 0.292 nan 8.290 nan 0.000 0.525 204 L N 0.081 121.314 121.223 0.016 0.000 2.387 204 L HA 0.749 5.102 4.340 0.021 0.000 0.266 204 L C 0.627 177.502 176.870 0.008 0.000 1.059 204 L CA -0.920 53.935 54.840 0.025 0.000 0.801 204 L CB 1.901 44.002 42.059 0.070 0.000 1.223 204 L HN -0.029 nan 8.230 nan 0.000 0.456 205 V N 2.350 122.261 119.914 -0.006 0.000 2.326 205 V HA 0.318 4.451 4.120 0.021 0.000 0.281 205 V C -0.148 175.955 176.094 0.014 0.000 1.015 205 V CA -0.820 61.471 62.300 -0.014 0.000 0.823 205 V CB 1.503 33.289 31.823 -0.062 0.000 1.009 205 V HN 0.431 nan 8.190 nan 0.000 0.436 206 V N 5.097 125.034 119.914 0.038 0.000 2.715 206 V HA 0.165 4.298 4.120 0.021 0.000 0.299 206 V C 1.096 177.216 176.094 0.044 0.000 1.054 206 V CA 0.259 62.598 62.300 0.066 0.000 1.077 206 V CB 1.078 32.950 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 4.857 4.350 0.021 0.000 0.202 207 E C 0.330 176.953 176.600 0.039 0.000 0.877 207 E CA 0.667 57.091 56.400 0.040 0.000 0.979 207 E CB 1.047 30.774 29.700 0.044 0.000 0.969 207 E HN 0.779 nan 8.360 nan 0.000 0.495 208 A N 1.112 123.975 122.820 0.072 0.000 2.608 208 A HA 0.516 4.849 4.320 0.021 0.000 0.292 208 A C -1.827 175.834 177.584 0.128 0.000 1.066 208 A CA -0.903 51.167 52.037 0.055 0.000 0.676 208 A CB 0.984 20.037 19.000 0.089 0.000 1.277 208 A HN 0.319 nan 8.150 nan 0.000 0.413 209 H N -0.436 118.679 119.070 0.074 0.000 2.806 209 H HA 0.897 5.465 4.556 0.020 0.000 0.367 209 H C -0.876 174.467 175.328 0.025 0.000 1.136 209 H CA -0.325 55.735 56.048 0.020 0.000 1.178 209 H CB 1.024 30.780 29.762 -0.010 0.000 1.718 209 H HN 1.213 nan 8.280 nan 0.000 0.540 210 H N -0.726 118.434 119.070 0.150 0.000 3.014 210 H HA 0.327 4.896 4.556 0.020 0.000 0.337 210 H C -1.293 174.072 175.328 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 -0.027 0.000 1.862 210 H HN 0.818 nan 8.280 nan 0.000 0.536 211 H N 1.189 120.301 119.070 0.071 0.000 2.732 211 H HA 0.200 4.769 4.556 0.021 0.000 0.351 211 H C -0.144 175.260 175.328 0.128 0.000 1.090 211 H CA 0.252 56.298 56.048 -0.004 0.000 1.431 211 H CB 0.969 30.741 29.762 0.018 0.000 1.447 211 H HN 0.691 nan 8.280 nan 0.000 0.582 212 E N 2.507 122.848 120.200 0.235 0.000 2.790 212 E HA 0.069 4.431 4.350 0.021 0.000 0.256 212 E C 1.407 178.257 176.600 0.417 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 -0.132 4.001 4.120 0.021 0.000 0.248 213 V C 0.971 177.172 176.094 0.179 0.000 1.051 213 V CA 1.567 63.992 62.300 0.208 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 0.077 123.011 122.820 0.190 0.000 2.462 214 A HA 0.350 4.683 4.320 0.021 0.000 0.243 214 A C 0.733 178.507 177.584 0.317 0.000 1.076 214 A CA 0.581 52.781 52.037 0.272 0.000 0.773 214 A CB 0.120 19.382 19.000 0.436 0.000 1.010 214 A HN 0.331 nan 8.150 nan 0.000 0.493 215 T N 1.108 115.824 114.554 0.270 0.000 2.640 215 T HA 0.348 4.710 4.350 0.021 0.000 0.316 215 T C 1.119 176.003 174.700 0.306 0.000 1.036 215 T CA 1.235 63.464 62.100 0.215 0.000 1.009 215 T CB -0.081 68.864 68.868 0.128 0.000 1.017 215 T HN 2.385 nan 8.240 nan 0.000 0.530 216 A N -0.013 122.897 122.820 0.151 0.000 2.745 216 A HA 0.089 4.422 4.320 0.021 0.000 0.296 216 A C 1.427 179.321 177.584 0.516 0.000 1.500 216 A CA 1.408 53.589 52.037 0.241 0.000 0.766 216 A CB -2.274 16.901 19.000 0.292 0.000 1.030 216 A HN 2.648 nan 8.150 nan 0.000 0.489 217 G N -2.025 106.961 108.800 0.310 0.000 2.171 217 G HA2 -0.179 3.794 3.960 0.021 0.000 0.238 217 G HA3 -0.179 3.794 3.960 0.021 0.000 0.238 217 G C -0.141 174.600 174.900 -0.265 0.000 1.039 217 G CA 0.790 45.931 45.100 0.069 0.000 0.759 217 G HN 1.534 nan 8.290 nan 0.000 0.501 218 Q N -0.278 119.262 119.800 -0.434 0.000 2.304 218 Q HA 0.502 4.855 4.340 0.021 0.000 0.260 218 Q C 0.224 175.674 176.000 -0.917 0.000 0.965 218 Q CA 0.066 55.278 55.803 -0.985 0.000 0.898 218 Q CB 0.328 28.555 28.738 -0.852 0.000 1.196 218 Q HN 0.580 nan 8.270 nan 0.000 0.402 219 N N 2.035 120.074 118.700 -1.101 0.000 2.455 219 N HA 0.402 5.155 4.740 0.021 0.000 0.278 219 N C -1.831 172.996 175.510 -1.138 0.000 1.291 219 N CA -0.741 51.638 53.050 -1.118 0.000 0.780 219 N CB 1.981 39.733 38.487 -1.225 0.000 1.520 219 N HN 0.457 nan 8.380 nan 0.000 0.486 220 E N 0.651 120.409 120.200 -0.736 0.000 2.291 220 E HA 0.408 4.771 4.350 0.021 0.000 0.276 220 E C -1.827 174.696 176.600 -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 31.067 29.700 -0.423 0.000 1.227 220 E HN 0.223 nan 8.360 nan 0.000 0.413 221 V N 3.104 123.171 119.914 0.254 0.000 2.334 221 V HA 0.531 4.663 4.120 0.021 0.000 0.281 221 V C 0.093 176.388 176.094 0.335 0.000 1.016 221 V CA -0.598 61.883 62.300 0.300 0.000 0.832 221 V CB 1.059 33.067 31.823 0.309 0.000 0.999 221 V HN 0.764 nan 8.190 nan 0.000 0.439 222 A N 3.795 126.747 122.820 0.220 0.000 2.362 222 A HA 0.659 4.992 4.320 0.021 0.000 0.276 222 A C 0.248 177.926 177.584 0.158 0.000 1.153 222 A CA -0.023 52.120 52.037 0.178 0.000 0.813 222 A CB 0.602 19.701 19.000 0.165 0.000 1.081 222 A HN 0.682 nan 8.150 nan 0.000 0.507 223 T N 2.147 116.775 114.554 0.123 0.000 2.861 223 T HA 0.373 4.736 4.350 0.021 0.000 0.287 223 T C 0.130 174.859 174.700 0.048 0.000 1.003 223 T CA -0.582 61.578 62.100 0.100 0.000 0.977 223 T CB 0.622 69.581 68.868 0.151 0.000 0.996 223 T HN 0.753 nan 8.240 nan 0.000 0.448 224 R N 2.961 123.459 120.500 -0.003 0.000 2.585 224 R HA 0.188 4.541 4.340 0.021 0.000 0.275 224 R C 0.389 176.612 176.300 -0.128 0.000 1.018 224 R CA -0.196 55.851 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 2.377 122.311 119.950 -0.027 0.000 2.587 225 F HA 0.163 4.684 4.527 -0.010 0.000 0.327 225 F C 0.131 175.922 175.800 -0.014 0.000 1.232 225 F CA -0.377 57.605 58.000 -0.030 0.000 1.353 225 F CB 0.242 39.203 39.000 -0.064 0.000 1.156 225 F HN 0.396 nan 8.300 nan 0.000 0.599 226 N N -1.582 117.293 118.700 0.293 0.000 3.106 226 N HA 0.200 4.952 4.740 0.021 0.000 0.253 226 N C -1.517 174.137 175.510 0.239 0.000 1.506 226 N CA -0.022 53.145 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 -0.979 113.676 114.554 0.168 0.000 2.918 227 T HA 0.137 4.500 4.350 0.021 0.000 0.302 227 T C 1.868 176.656 174.700 0.147 0.000 1.045 227 T CA -0.117 62.075 62.100 0.153 0.000 1.114 227 T CB 0.622 69.557 68.868 0.112 0.000 0.965 227 T HN 0.567 nan 8.240 nan 0.000 0.540 228 M N 2.071 121.782 119.600 0.184 0.000 2.706 228 M HA -0.234 4.259 4.480 0.021 0.000 0.266 228 M C 2.209 178.554 176.300 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 0.112 0.000 1.241 228 M HN 0.904 nan 8.290 nan 0.000 0.488 229 T N 0.220 114.848 114.554 0.123 0.000 2.881 229 T HA -0.161 4.201 4.350 0.021 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 68.711 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 4.277 4.320 0.021 0.000 0.204 230 K C 2.355 178.999 176.600 0.073 0.000 1.052 230 K CA 1.019 57.360 56.287 0.090 0.000 0.945 230 K CB -0.071 32.471 32.500 0.071 0.000 0.722 230 K HN 0.050 nan 8.250 nan 0.000 0.443 231 K N 0.930 121.376 120.400 0.076 0.000 2.057 231 K HA -0.023 4.310 4.320 0.021 0.000 0.206 231 K C 1.754 178.411 176.600 0.094 0.000 1.050 231 K CA 1.444 57.779 56.287 0.082 0.000 0.935 231 K CB -0.425 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 1.264 124.115 122.820 0.053 0.000 1.908 232 A HA -0.204 4.129 4.320 0.021 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 -0.330 0.000 0.627 232 A CB -0.757 17.779 19.000 -0.773 0.000 0.818 232 A HN 0.441 nan 8.150 nan 0.000 0.445 233 D N -0.134 120.203 120.400 -0.105 0.000 2.144 233 D HA -0.137 4.516 4.640 0.021 0.000 0.199 233 D C 1.785 178.098 176.300 0.022 0.000 0.984 233 D CA 1.393 55.421 54.000 0.046 0.000 0.834 233 D CB -0.541 40.340 40.800 0.134 0.000 0.955 233 D HN 0.664 nan 8.370 nan 0.000 0.465 234 E N 0.114 120.331 120.200 0.028 0.000 2.204 234 E HA -0.119 4.244 4.350 0.021 0.000 0.195 234 E C 2.019 178.652 176.600 0.054 0.000 0.990 234 E CA 0.260 56.690 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 3.958 4.170 0.021 0.000 0.245 235 I C 2.325 178.411 176.117 -0.052 0.000 1.102 235 I CA 1.261 62.517 61.300 -0.072 0.000 1.385 235 I CB -1.029 36.869 38.000 -0.169 0.000 1.064 235 I HN 0.132 nan 8.210 nan 0.000 0.414 236 Q N 0.253 120.015 119.800 -0.062 0.000 2.124 236 Q HA -0.122 4.231 4.340 0.021 0.000 0.202 236 Q C 2.385 178.415 176.000 0.049 0.000 0.977 236 Q CA 1.374 57.170 55.803 -0.012 0.000 0.850 236 Q CB -0.213 28.541 28.738 0.027 0.000 0.901 236 Q HN 0.518 nan 8.270 nan 0.000 0.429 237 I N -0.384 120.230 120.570 0.073 0.000 2.286 237 I HA -0.267 3.916 4.170 0.021 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 2.242 122.541 120.300 -0.002 0.000 2.053 238 Y HA -0.355 4.207 4.550 0.021 0.000 0.277 238 Y C 2.539 178.391 175.900 -0.079 0.000 1.159 238 Y CA 1.879 59.961 58.100 -0.030 0.000 1.125 238 Y CB -0.191 38.239 38.460 -0.050 0.000 0.969 238 Y HN -0.038 nan 8.280 nan 0.000 0.492 239 K N -1.239 119.199 120.400 0.063 0.000 2.063 239 K HA -0.268 4.065 4.320 0.021 0.000 0.208 239 K C 2.022 178.589 176.600 -0.056 0.000 1.048 239 K CA 1.808 57.981 56.287 -0.190 0.000 0.928 239 K CB -0.658 31.604 32.500 -0.398 0.000 0.713 239 K HN 0.442 nan 8.250 nan 0.000 0.442 240 Y N 1.536 121.807 120.300 -0.050 0.000 2.181 240 Y HA -0.232 4.331 4.550 0.021 0.000 0.288 240 Y C 2.001 177.897 175.900 -0.008 0.000 1.146 240 Y CA 1.035 59.142 58.100 0.012 0.000 1.164 240 Y CB -0.291 38.186 38.460 0.028 0.000 0.982 240 Y HN -0.248 nan 8.280 nan 0.000 0.515 241 V N -1.068 118.849 119.914 0.005 0.000 2.307 241 V HA -0.285 3.848 4.120 0.021 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 -0.259 119.432 119.914 -0.373 0.000 2.255 242 V HA -0.337 3.796 4.120 0.021 0.000 0.247 242 V C 2.256 178.117 176.094 -0.389 0.000 1.051 242 V CA 2.514 64.479 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 -0.237 118.696 119.070 -0.228 0.000 2.352 243 H HA -0.166 4.403 4.556 0.022 0.000 0.299 243 H C 2.269 177.410 175.328 -0.311 0.000 1.097 243 H CA 1.936 57.865 56.048 -0.199 0.000 1.311 243 H CB 0.027 29.731 29.762 -0.096 0.000 1.377 243 H HN 0.452 nan 8.280 nan 0.000 0.504 244 N N -0.547 117.885 118.700 -0.446 0.000 2.333 244 N HA -0.074 4.679 4.740 0.021 0.000 0.178 244 N C 1.748 176.921 175.510 -0.563 0.000 1.018 244 N CA 0.476 53.074 53.050 -0.753 0.000 0.882 244 N CB 0.250 37.720 38.487 -1.695 0.000 0.984 244 N HN 0.023 nan 8.380 nan 0.000 0.434 245 V N 1.004 120.707 119.914 -0.351 0.000 2.358 245 V HA -0.176 3.956 4.120 0.021 0.000 0.246 245 V C 2.291 178.423 176.094 0.064 0.000 1.047 245 V CA 1.807 64.097 62.300 -0.018 0.000 1.035 245 V CB -0.927 30.896 31.823 -0.001 0.000 0.658 245 V HN 0.330 nan 8.190 nan 0.000 0.452 246 A N -0.817 121.960 122.820 -0.071 0.000 1.892 246 A HA -0.339 3.994 4.320 0.021 0.000 0.218 246 A C 2.250 179.886 177.584 0.087 0.000 1.188 246 A CA 2.278 54.304 52.037 -0.018 0.000 0.631 246 A CB -0.997 17.961 19.000 -0.071 0.000 0.822 246 A HN 0.696 nan 8.150 nan 0.000 0.447 247 H N -0.252 118.789 119.070 -0.049 0.000 2.352 247 H HA -0.087 4.481 4.556 0.021 0.000 0.299 247 H C 2.309 177.633 175.328 -0.007 0.000 1.097 247 H CA 1.913 57.935 56.048 -0.045 0.000 1.311 247 H CB -0.044 29.642 29.762 -0.126 0.000 1.377 247 H HN 0.461 nan 8.280 nan 0.000 0.504 248 R N -0.563 119.997 120.500 0.100 0.000 2.120 248 R HA -0.134 4.218 4.340 0.021 0.000 0.234 248 R C 1.964 178.223 176.300 -0.067 0.000 1.123 248 R CA 1.143 57.266 56.100 0.038 0.000 0.975 248 R CB -0.276 30.081 30.300 0.094 0.000 0.866 248 R HN 0.243 nan 8.270 nan 0.000 0.446 249 F N -0.142 119.771 119.950 -0.061 0.000 2.811 249 F HA 0.143 4.683 4.527 0.021 0.000 0.301 249 F C 1.634 177.392 175.800 -0.071 0.000 1.151 249 F CA 0.904 58.871 58.000 -0.054 0.000 1.412 249 F CB 0.262 39.236 39.000 -0.043 0.000 1.113 249 F HN 0.238 nan 8.300 nan 0.000 0.579 250 G N 0.044 108.842 108.800 -0.004 0.000 2.159 250 G HA2 -0.264 3.709 3.960 0.021 0.000 0.256 250 G HA3 -0.264 3.709 3.960 0.021 0.000 0.256 250 G C 0.693 175.590 174.900 -0.005 0.000 0.977 250 G CA -0.027 45.039 45.100 -0.057 0.000 0.652 250 G HN 0.232 nan 8.290 nan 0.000 0.531 251 K N -0.402 120.022 120.400 0.040 0.000 2.240 251 K HA 0.729 5.062 4.320 0.021 0.000 0.237 251 K C -0.298 176.337 176.600 0.059 0.000 1.027 251 K CA -0.043 56.284 56.287 0.067 0.000 0.937 251 K CB 1.456 34.001 32.500 0.074 0.000 1.171 251 K HN 0.183 nan 8.250 nan 0.000 0.479 252 T N -0.362 114.253 114.554 0.100 0.000 2.937 252 T HA 0.571 4.934 4.350 0.021 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 0.934 69.901 68.868 0.165 0.000 0.991 252 T HN 0.568 nan 8.240 nan 0.000 0.440 253 A N 3.357 126.203 122.820 0.044 0.000 2.312 253 A HA 0.826 5.159 4.320 0.021 0.000 0.328 253 A C 0.183 177.767 177.584 0.000 0.000 1.158 253 A CA -0.643 51.359 52.037 -0.059 0.000 0.821 253 A CB 1.462 20.338 19.000 -0.207 0.000 1.170 253 A HN 0.834 nan 8.150 nan 0.000 0.490 254 T N 0.488 114.948 114.554 -0.157 0.000 2.952 254 T HA 0.542 4.905 4.350 0.021 0.000 0.305 254 T C -0.881 173.712 174.700 -0.179 0.000 1.064 254 T CA -0.284 61.798 62.100 -0.029 0.000 1.008 254 T CB 0.310 69.236 68.868 0.097 0.000 1.078 254 T HN 0.358 nan 8.240 nan 0.000 0.459 255 F N 3.780 123.873 119.950 0.237 0.000 2.660 255 F HA 0.352 4.893 4.527 0.023 0.000 0.302 255 F C 1.245 177.164 175.800 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 -0.126 119.648 119.600 0.289 0.000 2.243 256 M HA 0.296 4.789 4.480 0.021 0.000 0.341 256 M C -2.015 174.427 176.300 0.236 0.000 1.130 256 M CA -1.443 53.995 55.300 0.229 0.000 1.162 256 M CB 0.688 33.383 32.600 0.158 0.000 1.497 256 M HN -0.237 nan 8.290 nan 0.000 0.456 257 P HA -0.048 nan 4.420 nan 0.000 0.216 257 P C -0.282 177.140 177.300 0.204 0.000 1.153 257 P CA 1.542 64.755 63.100 0.189 0.000 0.848 257 P CB 0.154 31.927 31.700 0.121 0.000 0.787 258 K N -0.798 119.701 120.400 0.165 0.000 2.827 258 K HA 0.223 4.555 4.320 0.021 0.000 0.186 258 K C -2.185 174.476 176.600 0.102 0.000 1.093 258 K CA -2.070 54.307 56.287 0.150 0.000 0.993 258 K CB 0.387 32.970 32.500 0.139 0.000 1.199 258 K HN -0.090 nan 8.250 nan 0.000 0.598 259 P HA -0.018 nan 4.420 nan 0.000 0.221 259 P C -0.177 177.106 177.300 -0.028 0.000 1.155 259 P CA 0.618 63.719 63.100 0.002 0.000 0.812 259 P CB 0.477 32.183 31.700 0.011 0.000 0.801 260 M N -0.564 119.020 119.600 -0.026 0.000 2.321 260 M HA 0.345 4.837 4.480 0.021 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 2.384 34.995 32.600 0.018 0.000 1.639 260 M HN -0.251 nan 8.290 nan 0.000 0.433 261 F N 2.197 122.155 119.950 0.014 0.000 2.443 261 F HA 0.546 5.086 4.527 0.021 0.000 0.353 261 F C 1.055 176.886 175.800 0.052 0.000 1.101 261 F CA 1.239 59.263 58.000 0.039 0.000 1.226 261 F CB 0.845 39.862 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 3.780 3.960 0.021 0.000 0.227 262 G HA3 -0.193 3.780 3.960 0.021 0.000 0.227 262 G C -0.622 174.177 174.900 -0.167 0.000 0.986 262 G CA 0.117 44.890 45.100 -0.546 0.000 0.651 262 G HN 0.866 nan 8.290 nan 0.000 0.523 263 D N -0.723 119.631 120.400 -0.077 0.000 2.643 263 D HA 0.296 4.949 4.640 0.021 0.000 0.283 263 D C -0.167 176.198 176.300 0.108 0.000 1.242 263 D CA -0.618 53.415 54.000 0.055 0.000 0.863 263 D CB 0.518 41.416 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 4.928 4.740 0.021 0.000 0.248 264 N C -0.075 175.615 175.510 0.300 0.000 1.242 264 N CA 0.716 53.879 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 0.612 109.549 108.800 0.228 0.000 2.434 265 G HA2 0.280 4.253 3.960 0.021 0.000 0.330 265 G HA3 0.280 4.253 3.960 0.021 0.000 0.330 265 G C -0.862 174.185 174.900 0.245 0.000 1.155 265 G CA -0.457 44.806 45.100 0.273 0.000 0.917 265 G HN 0.467 nan 8.290 nan 0.000 0.493 266 S N -0.159 115.714 115.700 0.289 0.000 2.411 266 S HA 0.561 5.044 4.470 0.021 0.000 0.294 266 S C 0.663 175.387 174.600 0.208 0.000 1.115 266 S CA -0.352 57.971 58.200 0.206 0.000 1.071 266 S CB 0.932 64.281 63.200 0.249 0.000 0.967 266 S HN 0.900 nan 8.310 nan 0.000 0.488 267 G N 2.037 110.958 108.800 0.202 0.000 2.471 267 G HA2 0.618 4.591 3.960 0.021 0.000 0.332 267 G HA3 0.618 4.591 3.960 0.021 0.000 0.332 267 G C -0.762 174.297 174.900 0.265 0.000 1.176 267 G CA -0.706 44.533 45.100 0.232 0.000 0.949 267 G HN 0.620 nan 8.290 nan 0.000 0.488 268 M N 2.326 122.078 119.600 0.253 0.000 2.065 268 M HA 0.277 4.769 4.480 0.021 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 32.766 32.600 0.161 0.000 1.383 268 M HN 0.654 nan 8.290 nan 0.000 0.381 269 H N 2.301 121.406 119.070 0.057 0.000 2.722 269 H HA 0.165 4.733 4.556 0.020 0.000 0.328 269 H C -0.407 174.931 175.328 0.018 0.000 1.067 269 H CA -0.567 55.479 56.048 -0.004 0.000 1.447 269 H CB 0.849 30.577 29.762 -0.056 0.000 1.469 269 H HN 0.622 nan 8.280 nan 0.000 0.544 270 C N 5.251 124.604 119.300 0.090 0.000 2.246 270 C HA 0.116 4.589 4.460 0.021 0.000 0.329 270 C C 0.708 175.678 174.990 -0.033 0.000 1.221 270 C CA -0.714 58.362 59.018 0.096 0.000 1.697 270 C CB -1.043 26.805 27.740 0.180 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 4.937 4.556 0.022 0.000 0.325 271 H C -0.153 174.999 175.328 -0.293 0.000 1.075 271 H CA 0.543 56.525 56.048 -0.110 0.000 1.421 271 H CB 0.863 30.575 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 4.796 4.480 0.021 0.000 0.307 272 M C -0.298 175.697 176.300 -0.508 0.000 1.161 272 M CA -0.514 54.470 55.300 -0.526 0.000 0.903 272 M CB 2.539 34.779 32.600 -0.600 0.000 1.711 272 M HN 0.384 nan 8.290 nan 0.000 0.451 273 S N 1.721 116.945 115.700 -0.794 0.000 2.537 273 S HA 0.745 5.227 4.470 0.021 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 -1.147 0.000 0.870 273 S CB 1.283 64.043 63.200 -0.734 0.000 1.112 273 S HN 0.668 nan 8.310 nan 0.000 0.466 274 L N 2.759 123.057 121.223 -1.540 0.000 2.334 274 L HA 0.915 5.267 4.340 0.021 0.000 0.276 274 L C -0.176 176.433 176.870 -0.435 0.000 1.014 274 L CA -0.644 53.736 54.840 -0.765 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 2.960 125.636 122.820 -0.239 0.000 2.427 275 A HA 0.675 5.008 4.320 0.021 0.000 0.298 275 A C -1.239 176.303 177.584 -0.070 0.000 1.036 275 A CA -0.633 51.317 52.037 -0.145 0.000 0.701 275 A CB 1.785 20.700 19.000 -0.141 0.000 1.250 275 A HN 0.582 nan 8.150 nan 0.000 0.412 276 K N 1.827 122.201 120.400 -0.044 0.000 2.207 276 K HA 0.436 4.768 4.320 0.021 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 3.007 121.700 118.700 -0.011 0.000 2.745 277 N HA -0.245 4.507 4.740 0.021 0.000 0.271 277 N C 0.378 175.880 175.510 -0.013 0.000 0.960 277 N CA 1.606 54.650 53.050 -0.009 0.000 0.833 277 N CB -1.203 37.281 38.487 -0.005 0.000 0.919 277 N HN 1.013 nan 8.380 nan 0.000 0.566 278 G N -1.422 107.368 108.800 -0.017 0.000 2.168 278 G HA2 -0.334 3.639 3.960 0.021 0.000 0.263 278 G HA3 -0.334 3.639 3.960 0.021 0.000 0.263 278 G C 0.218 175.100 174.900 -0.029 0.000 0.977 278 G CA 0.996 46.084 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 4.941 4.350 0.021 0.000 0.283 279 T C -0.398 174.267 174.700 -0.060 0.000 1.000 279 T CA -0.547 61.529 62.100 -0.040 0.000 0.977 279 T CB 2.075 70.929 68.868 -0.024 0.000 0.979 279 T HN 0.265 nan 8.240 nan 0.000 0.446 280 N N 2.475 121.132 118.700 -0.070 0.000 2.448 280 N HA 0.105 4.857 4.740 0.021 0.000 0.250 280 N C 0.826 176.316 175.510 -0.034 0.000 1.136 280 N CA -0.899 52.093 53.050 -0.098 0.000 0.953 280 N CB -0.139 38.279 38.487 -0.114 0.000 1.251 280 N HN 0.551 nan 8.380 nan 0.000 0.502 281 L N 3.055 124.266 121.223 -0.020 0.000 2.263 281 L HA -0.127 4.226 4.340 0.021 0.000 0.216 281 L C 1.413 178.429 176.870 0.243 0.000 1.111 281 L CA 1.216 56.110 54.840 0.090 0.000 0.773 281 L CB -0.648 41.486 42.059 0.124 0.000 0.906 281 L HN 0.516 nan 8.230 nan 0.000 0.439 282 F N -1.459 118.409 119.950 -0.137 0.000 2.558 282 F HA 0.112 4.661 4.527 0.036 0.000 0.298 282 F C 1.796 177.523 175.800 -0.120 0.000 1.119 282 F CA -0.318 57.592 58.000 -0.150 0.000 1.451 282 F CB -0.832 38.046 39.000 -0.203 0.000 1.091 282 F HN -0.098 nan 8.300 nan 0.000 0.563 283 S N -0.607 115.140 115.700 0.079 0.000 2.592 283 S HA 0.583 5.065 4.470 0.021 0.000 0.271 283 S C 0.382 174.979 174.600 -0.006 0.000 1.326 283 S CA 0.357 58.563 58.200 0.010 0.000 1.024 283 S CB 0.676 63.870 63.200 -0.010 0.000 0.921 283 S HN 0.501 nan 8.310 nan 0.000 0.527 284 G N 2.962 111.749 108.800 -0.022 0.000 2.356 284 G HA2 0.226 4.199 3.960 0.021 0.000 0.281 284 G HA3 0.226 4.199 3.960 0.021 0.000 0.281 284 G C -0.757 174.129 174.900 -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 0.220 120.608 120.400 -0.020 0.000 2.306 285 D HA 0.207 4.859 4.640 0.021 0.000 0.282 285 D C 0.604 176.900 176.300 -0.006 0.000 1.195 285 D CA 0.353 54.346 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 -1.103 119.305 120.400 0.013 0.000 2.402 286 K HA -0.308 4.025 4.320 0.021 0.000 0.294 286 K C 0.126 176.788 176.600 0.103 0.000 1.526 286 K CA 0.631 56.947 56.287 0.048 0.000 0.866 286 K CB -1.812 30.693 32.500 0.008 0.000 0.934 286 K HN 0.589 nan 8.250 nan 0.000 0.920 287 Y N 1.207 121.517 120.300 0.016 0.000 2.721 287 Y HA 0.151 4.714 4.550 0.021 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 -0.306 38.234 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 -0.460 0.000 2.748 288 A HA -0.089 4.243 4.320 0.021 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 -3.070 105.655 108.800 -0.124 0.000 2.176 289 G HA2 -0.207 3.765 3.960 0.021 0.000 0.253 289 G HA3 -0.207 3.765 3.960 0.021 0.000 0.253 289 G C 0.145 175.006 174.900 -0.064 0.000 0.979 289 G CA 0.415 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 -0.072 0.000 2.418 290 L HA 0.571 4.924 4.340 0.021 0.000 0.265 290 L C 1.472 178.285 176.870 -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 43.293 42.059 -0.117 0.000 1.124 290 L HN 0.424 nan 8.230 nan 0.000 0.456 291 S N -0.059 115.567 115.700 -0.125 0.000 2.645 291 S HA 0.105 4.588 4.470 0.021 0.000 0.266 291 S C 0.716 175.185 174.600 -0.218 0.000 1.258 291 S CA -0.559 57.567 58.200 -0.123 0.000 0.990 291 S CB 1.554 64.707 63.200 -0.079 0.000 0.967 291 S HN 0.648 nan 8.310 nan 0.000 0.556 292 E N 0.374 120.447 120.200 -0.211 0.000 2.153 292 E HA -0.153 4.210 4.350 0.021 0.000 0.194 292 E C 2.038 178.273 176.600 -0.607 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 4.225 4.340 0.021 0.000 0.204 293 Q C 1.989 177.848 176.000 -0.235 0.000 0.984 293 Q CA 2.199 57.936 55.803 -0.110 0.000 0.846 293 Q CB -0.517 28.232 28.738 0.019 0.000 0.902 293 Q HN 0.337 nan 8.270 nan 0.000 0.421 294 A N -0.288 122.251 122.820 -0.469 0.000 1.877 294 A HA -0.154 4.179 4.320 0.021 0.000 0.216 294 A C 1.951 179.170 177.584 -0.608 0.000 1.186 294 A CA 1.385 52.878 52.037 -0.907 0.000 0.620 294 A CB -0.775 17.683 19.000 -0.902 0.000 0.822 294 A HN 0.419 nan 8.150 nan 0.000 0.443 295 L N -1.292 119.593 121.223 -0.564 0.000 2.042 295 L HA -0.189 4.164 4.340 0.021 0.000 0.210 295 L C 2.420 179.021 176.870 -0.447 0.000 1.076 295 L CA 1.680 56.154 54.840 -0.610 0.000 0.749 295 L CB -1.068 40.583 42.059 -0.679 0.000 0.893 295 L HN 0.516 nan 8.230 nan 0.000 0.432 296 Y N -2.616 117.557 120.300 -0.211 0.000 2.293 296 Y HA -0.244 4.318 4.550 0.020 0.000 0.291 296 Y C 2.476 178.326 175.900 -0.084 0.000 1.137 296 Y CA 0.476 58.501 58.100 -0.125 0.000 1.202 296 Y CB -1.258 37.177 38.460 -0.041 0.000 0.990 296 Y HN 0.167 nan 8.280 nan 0.000 0.537 297 Y N 0.292 120.545 120.300 -0.078 0.000 2.097 297 Y HA -0.271 4.293 4.550 0.024 0.000 0.282 297 Y C 2.347 178.192 175.900 -0.092 0.000 1.152 297 Y CA 1.713 59.773 58.100 -0.066 0.000 1.136 297 Y CB -0.594 37.763 38.460 -0.171 0.000 0.975 297 Y HN 0.002 nan 8.280 nan 0.000 0.498 298 I N -0.398 120.159 120.570 -0.022 0.000 2.151 298 I HA -0.366 3.817 4.170 0.021 0.000 0.243 298 I C 2.656 178.717 176.117 -0.093 0.000 1.080 298 I CA 1.604 62.845 61.300 -0.098 0.000 1.339 298 I CB -1.133 36.669 38.000 -0.330 0.000 1.039 298 I HN 0.402 nan 8.210 nan 0.000 0.409 299 G N 0.409 109.143 108.800 -0.110 0.000 2.442 299 G HA2 -0.217 3.756 3.960 0.021 0.000 0.219 299 G HA3 -0.217 3.756 3.960 0.021 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 0.245 109.005 108.800 -0.067 0.000 2.402 300 G HA2 -0.102 3.871 3.960 0.021 0.000 0.216 300 G HA3 -0.102 3.871 3.960 0.021 0.000 0.216 300 G C 1.784 176.655 174.900 -0.048 0.000 1.162 300 G CA 1.120 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 1.334 121.199 119.914 -0.082 0.000 2.233 301 V HA -0.195 3.938 4.120 0.021 0.000 0.247 301 V C 2.818 178.935 176.094 0.039 0.000 1.050 301 V CA 1.799 64.105 62.300 0.010 0.000 1.010 301 V CB -0.455 31.406 31.823 0.063 0.000 0.637 301 V HN 0.394 nan 8.190 nan 0.000 0.444 302 I N -0.063 120.518 120.570 0.018 0.000 2.208 302 I HA -0.299 3.883 4.170 0.021 0.000 0.245 302 I C 2.574 178.633 176.117 -0.096 0.000 1.097 302 I CA 1.975 63.277 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 0.293 nan 8.210 nan 0.000 0.413 303 K N 0.546 120.830 120.400 -0.193 0.000 2.103 303 K HA -0.202 4.131 4.320 0.021 0.000 0.207 303 K C 1.788 178.048 176.600 -0.567 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 -0.539 0.000 0.716 303 K HN 0.438 nan 8.250 nan 0.000 0.444 304 H N -1.169 117.745 119.070 -0.261 0.000 2.594 304 H HA 0.336 4.905 4.556 0.022 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 2.036 124.850 122.820 -0.010 0.000 1.896 305 A HA -0.281 4.051 4.320 0.021 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 0.305 nan 8.150 nan 0.000 0.455 306 K N -0.679 119.693 120.400 -0.047 0.000 2.147 306 K HA -0.054 4.278 4.320 0.021 0.000 0.205 306 K C 2.223 178.865 176.600 0.070 0.000 1.049 306 K CA 1.073 57.356 56.287 -0.008 0.000 0.936 306 K CB -0.301 32.193 32.500 -0.011 0.000 0.722 306 K HN 0.504 nan 8.250 nan 0.000 0.446 307 A N 1.264 124.157 122.820 0.122 0.000 1.929 307 A HA -0.063 4.270 4.320 0.021 0.000 0.216 307 A C 2.060 179.767 177.584 0.204 0.000 1.176 307 A CA 0.883 53.031 52.037 0.184 0.000 0.628 307 A CB -0.403 18.791 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 3.866 4.170 0.021 0.000 0.245 308 I C 2.140 178.415 176.117 0.264 0.000 1.097 308 I CA 1.638 63.110 61.300 0.286 0.000 1.363 308 I CB -0.600 37.625 38.000 0.374 0.000 1.051 308 I HN 0.424 nan 8.210 nan 0.000 0.413 309 N N 0.831 119.647 118.700 0.193 0.000 2.137 309 N HA -0.200 4.553 4.740 0.021 0.000 0.190 309 N C 1.899 177.572 175.510 0.272 0.000 1.017 309 N CA 1.191 54.365 53.050 0.206 0.000 0.859 309 N CB -0.217 38.365 38.487 0.159 0.000 1.002 309 N HN 0.370 nan 8.380 nan 0.000 0.428 310 A N 0.266 123.230 122.820 0.240 0.000 2.076 310 A HA -0.080 4.253 4.320 0.021 0.000 0.220 310 A C 1.904 179.684 177.584 0.328 0.000 1.160 310 A CA 1.154 53.362 52.037 0.285 0.000 0.653 310 A CB -0.276 18.868 19.000 0.241 0.000 0.801 310 A HN 0.227 nan 8.150 nan 0.000 0.455 311 L N -2.555 118.787 121.223 0.198 0.000 2.467 311 L HA 0.223 4.576 4.340 0.021 0.000 0.213 311 L C 2.617 179.595 176.870 0.179 0.000 1.053 311 L CA 0.731 55.650 54.840 0.132 0.000 0.847 311 L CB -0.120 41.928 42.059 -0.018 0.000 1.075 311 L HN 0.250 nan 8.230 nan 0.000 0.479 312 A N -0.062 122.889 122.820 0.219 0.000 2.123 312 A HA 0.064 4.396 4.320 0.021 0.000 0.214 312 A C 0.406 178.110 177.584 0.201 0.000 1.152 312 A CA 0.699 52.873 52.037 0.228 0.000 0.728 312 A CB -0.334 18.877 19.000 0.350 0.000 0.814 312 A HN 0.479 nan 8.150 nan 0.000 0.464 313 N N -0.469 118.341 118.700 0.184 0.000 2.703 313 N HA 0.199 4.952 4.740 0.021 0.000 0.283 313 N C -2.582 173.012 175.510 0.140 0.000 1.851 313 N CA -0.758 52.328 53.050 0.059 0.000 0.826 313 N CB 1.562 39.959 38.487 -0.150 0.000 1.239 313 N HN 0.164 nan 8.380 nan 0.000 0.495 314 P HA 0.005 nan 4.420 nan 0.000 0.257 314 P C -0.352 177.066 177.300 0.198 0.000 1.281 314 P CA 0.483 63.733 63.100 0.249 0.000 0.826 314 P CB 0.141 32.011 31.700 0.283 0.000 1.237 315 T N -3.920 110.745 114.554 0.185 0.000 2.885 315 T HA 0.320 4.683 4.350 0.021 0.000 0.285 315 T C 1.408 176.247 174.700 0.232 0.000 1.019 315 T CA -0.092 62.103 62.100 0.158 0.000 1.010 315 T CB 1.292 70.227 68.868 0.112 0.000 1.022 315 T HN -0.070 nan 8.240 nan 0.000 0.466 316 T N -0.065 114.603 114.554 0.190 0.000 2.737 316 T HA -0.232 4.131 4.350 0.021 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 0.228 0.000 1.142 316 T CB -0.804 68.139 68.868 0.126 0.000 0.861 316 T HN 0.756 nan 8.240 nan 0.000 0.456 317 N N 0.806 119.599 118.700 0.155 0.000 2.272 317 N HA -0.128 4.625 4.740 0.021 0.000 0.185 317 N C 1.865 177.437 175.510 0.104 0.000 1.014 317 N CA 1.236 54.362 53.050 0.126 0.000 0.870 317 N CB -0.266 38.274 38.487 0.088 0.000 0.975 317 N HN 0.448 nan 8.380 nan 0.000 0.433 318 S N -0.093 115.636 115.700 0.048 0.000 2.387 318 S HA -0.149 4.334 4.470 0.021 0.000 0.230 318 S C 1.285 175.708 174.600 -0.295 0.000 1.035 318 S CA 1.149 59.256 58.200 -0.155 0.000 1.014 318 S CB -0.364 62.625 63.200 -0.351 0.000 0.836 318 S HN 0.489 nan 8.310 nan 0.000 0.466 319 Y N 1.015 121.370 120.300 0.092 0.000 2.561 319 Y HA 0.130 4.692 4.550 0.022 0.000 0.291 319 Y C 2.053 178.006 175.900 0.089 0.000 1.141 319 Y CA 0.385 58.533 58.100 0.079 0.000 1.303 319 Y CB -0.105 38.392 38.460 0.062 0.000 1.015 319 Y HN 0.021 nan 8.280 nan 0.000 0.547 320 K N 0.269 120.779 120.400 0.184 0.000 2.283 320 K HA -0.104 4.229 4.320 0.021 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 -0.059 32.547 32.500 0.176 0.000 0.742 320 K HN 0.230 nan 8.250 nan 0.000 0.458 321 R N 0.181 120.740 120.500 0.098 0.000 2.066 321 R HA 0.095 4.447 4.340 0.021 0.000 0.224 321 R C 0.323 176.664 176.300 0.068 0.000 1.122 321 R CA 0.626 56.776 56.100 0.083 0.000 0.974 321 R CB 0.020 30.365 30.300 0.074 0.000 0.871 321 R HN 0.058 nan 8.270 nan 0.000 0.435 322 L N 3.673 124.921 121.223 0.042 0.000 2.533 322 L HA 0.181 4.534 4.340 0.021 0.000 0.239 322 L C -0.626 176.303 176.870 0.100 0.000 1.376 322 L CA -0.634 54.239 54.840 0.056 0.000 1.240 322 L CB 0.437 42.502 42.059 0.010 0.000 1.487 322 L HN 0.089 nan 8.230 nan 0.000 0.419 323 V N -1.792 118.177 119.914 0.091 0.000 2.715 323 V HA 0.654 4.787 4.120 0.021 0.000 0.310 323 V C -1.780 174.354 176.094 0.067 0.000 1.054 323 V CA -2.298 60.057 62.300 0.092 0.000 0.928 323 V CB 0.791 32.678 31.823 0.108 0.000 1.007 323 V HN 0.210 nan 8.190 nan 0.000 0.437 330 V N -3.423 116.520 119.914 0.048 0.000 2.878 330 V HA 0.220 4.353 4.120 0.021 0.000 0.250 330 V C 1.033 177.137 176.094 0.016 0.000 1.075 330 V CA 0.519 62.836 62.300 0.028 0.000 1.096 330 V CB -0.406 31.434 31.823 0.028 0.000 0.724 330 V HN 0.216 nan 8.190 nan 0.000 0.467 331 M N 2.354 121.971 119.600 0.028 0.000 2.364 331 M HA 0.304 4.796 4.480 0.021 0.000 0.342 331 M C -0.458 175.867 176.300 0.042 0.000 1.601 331 M CA -0.296 55.018 55.300 0.023 0.000 1.156 331 M CB 0.266 32.876 32.600 0.017 0.000 1.912 331 M HN 0.122 nan 8.290 nan 0.000 0.460 332 L N 4.653 125.893 121.223 0.029 0.000 2.505 332 L HA 0.412 4.765 4.340 0.021 0.000 0.279 332 L C 0.141 177.051 176.870 0.066 0.000 1.211 332 L CA -0.037 54.837 54.840 0.057 0.000 1.059 332 L CB -1.822 40.250 42.059 0.022 0.000 1.340 332 L HN 0.773 nan 8.230 nan 0.000 0.447 333 A N 3.488 126.361 122.820 0.089 0.000 2.547 333 A HA 0.660 4.993 4.320 0.021 0.000 0.297 333 A C -1.285 176.378 177.584 0.132 0.000 1.056 333 A CA -0.702 51.378 52.037 0.070 0.000 0.688 333 A CB 1.053 20.042 19.000 -0.018 0.000 1.282 333 A HN 0.390 nan 8.150 nan 0.000 0.400 334 Y N 0.143 120.436 120.300 -0.011 0.000 2.352 334 Y HA 0.875 5.439 4.550 0.023 0.000 0.326 334 Y C 0.202 176.111 175.900 0.014 0.000 1.166 334 Y CA -1.088 57.019 58.100 0.010 0.000 1.182 334 Y CB 1.498 39.962 38.460 0.007 0.000 1.216 334 Y HN 0.998 nan 8.280 nan 0.000 0.474 335 S N 0.747 116.564 115.700 0.194 0.000 2.558 335 S HA 0.616 5.098 4.470 0.021 0.000 0.277 335 S C -0.176 174.593 174.600 0.282 0.000 1.143 335 S CA -0.171 58.146 58.200 0.195 0.000 0.865 335 S CB 0.938 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 2.940 125.962 122.820 0.337 0.000 2.030 336 A HA 0.275 4.608 4.320 0.021 0.000 0.215 336 A C 1.828 179.465 177.584 0.089 0.000 1.164 336 A CA 0.642 52.751 52.037 0.120 0.000 0.697 336 A CB -0.249 18.721 19.000 -0.051 0.000 0.827 336 A HN 0.671 nan 8.150 nan 0.000 0.457 337 R N 0.211 120.780 120.500 0.115 0.000 2.041 337 R HA 0.086 4.438 4.340 0.021 0.000 0.221 337 R C 0.670 176.996 176.300 0.043 0.000 1.196 337 R CA 0.779 56.917 56.100 0.064 0.000 0.969 337 R CB -0.889 29.448 30.300 0.060 0.000 0.858 337 R HN 0.426 nan 8.270 nan 0.000 0.444 338 N N 2.557 121.277 118.700 0.033 0.000 2.416 338 N HA -0.079 4.674 4.740 0.021 0.000 0.291 338 N C -0.788 174.738 175.510 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 38.653 38.487 -0.004 0.000 1.441 338 N HN 0.040 nan 8.380 nan 0.000 0.490 339 R N 2.095 122.609 120.500 0.023 0.000 2.878 339 R HA 0.049 4.402 4.340 0.021 0.000 0.239 339 R C 0.455 176.768 176.300 0.021 0.000 1.515 339 R CA 0.018 56.134 56.100 0.027 0.000 1.210 339 R CB -0.284 30.028 30.300 0.021 0.000 1.209 339 R HN 0.622 nan 8.270 nan 0.000 0.610 340 S N -0.370 115.344 115.700 0.025 0.000 1.946 340 S HA 0.021 4.504 4.470 0.021 0.000 0.223 340 S C 0.111 174.729 174.600 0.029 0.000 0.832 340 S CA 0.225 58.438 58.200 0.022 0.000 1.453 340 S CB -0.041 63.165 63.200 0.011 0.000 0.947 340 S HN 0.440 nan 8.310 nan 0.000 0.408 341 A N 2.457 125.296 122.820 0.031 0.000 2.454 341 A HA 0.583 4.916 4.320 0.021 0.000 0.260 341 A C 1.317 178.942 177.584 0.069 0.000 1.106 341 A CA 0.422 52.486 52.037 0.046 0.000 0.780 341 A CB 0.245 19.268 19.000 0.040 0.000 1.044 341 A HN 1.182 nan 8.150 nan 0.000 0.498 342 S N 2.359 118.120 115.700 0.103 0.000 2.515 342 S HA 0.040 4.523 4.470 0.021 0.000 0.231 342 S C 0.526 175.194 174.600 0.113 0.000 0.987 342 S CA 0.494 58.782 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 0.525 nan 8.310 nan 0.000 0.528 343 I N 2.885 123.526 120.570 0.119 0.000 2.371 343 I HA 0.398 4.580 4.170 0.021 0.000 0.282 343 I C 0.156 176.340 176.117 0.111 0.000 1.031 343 I CA -0.368 60.994 61.300 0.103 0.000 1.180 343 I CB 0.890 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 0.484 4.837 4.340 0.021 0.000 0.311 344 R C -0.980 175.367 176.300 0.079 0.000 1.004 344 R CA -0.598 55.548 56.100 0.076 0.000 0.902 344 R CB 1.309 31.638 30.300 0.049 0.000 1.073 344 R HN 0.370 nan 8.270 nan 0.000 0.457 345 I N 6.808 127.449 120.570 0.118 0.000 2.287 345 I HA 0.279 4.461 4.170 0.021 0.000 0.290 345 I C -2.112 174.033 176.117 0.047 0.000 1.069 345 I CA -3.040 58.310 61.300 0.083 0.000 1.237 345 I CB 0.743 38.807 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 -0.004 177.306 177.300 0.016 0.000 1.205 346 P CA -0.172 62.969 63.100 0.068 0.000 0.765 346 P CB 0.586 32.371 31.700 0.143 0.000 0.828 347 V N 5.268 125.184 119.914 0.004 0.000 2.302 347 V HA -0.040 4.093 4.120 0.021 0.000 0.244 347 V C 1.738 177.824 176.094 -0.014 0.000 1.160 347 V CA 0.443 62.729 62.300 -0.023 0.000 1.127 347 V CB 0.251 32.061 31.823 -0.023 0.000 1.253 347 V HN 0.476 nan 8.190 nan 0.000 0.496 348 V N 5.081 124.981 119.914 -0.023 0.000 2.427 348 V HA -0.125 4.008 4.120 0.021 0.000 0.248 348 V C 2.153 178.232 176.094 -0.025 0.000 1.051 348 V CA 2.464 64.750 62.300 -0.024 0.000 1.048 348 V CB 0.074 31.876 31.823 -0.034 0.000 0.666 348 V HN 1.175 nan 8.190 nan 0.000 0.456 349 A N -1.069 121.732 122.820 -0.031 0.000 2.066 349 A HA -0.343 3.989 4.320 0.021 0.000 0.231 349 A C 1.525 179.093 177.584 -0.026 0.000 0.465 349 A CA 1.815 53.834 52.037 -0.029 0.000 1.110 349 A CB -2.185 16.802 19.000 -0.021 0.000 1.434 349 A HN 0.886 nan 8.150 nan 0.000 0.706 350 S N 0.229 115.915 115.700 -0.024 0.000 2.658 350 S HA 0.344 4.827 4.470 0.021 0.000 0.249 350 S C -0.188 174.395 174.600 -0.029 0.000 1.363 350 S CA 0.007 58.193 58.200 -0.023 0.000 0.964 350 S CB 0.281 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 0.171 nan 4.420 nan 0.000 0.214 351 P C -0.314 176.965 177.300 -0.035 0.000 1.152 351 P CA 1.171 64.253 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 -2.177 118.196 120.400 -0.044 0.000 2.652 352 K HA 0.426 4.759 4.320 0.021 0.000 0.169 352 K C 0.741 177.290 176.600 -0.085 0.000 1.238 352 K CA 0.259 56.513 56.287 -0.054 0.000 1.147 352 K CB -0.871 31.601 32.500 -0.047 0.000 0.985 352 K HN -0.013 nan 8.250 nan 0.000 0.508 353 A N 1.096 123.865 122.820 -0.086 0.000 2.281 353 A HA 0.177 4.510 4.320 0.021 0.000 0.231 353 A C 0.438 177.958 177.584 -0.107 0.000 1.317 353 A CA -0.121 51.842 52.037 -0.124 0.000 0.959 353 A CB -0.487 18.456 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 4.635 4.340 0.021 0.000 0.284 354 R C 0.482 176.774 176.300 -0.013 0.000 1.032 354 R CA 0.738 56.817 56.100 -0.035 0.000 1.049 354 R CB 0.082 30.374 30.300 -0.013 0.000 0.956 354 R HN 0.723 nan 8.270 nan 0.000 0.422 355 R N 3.788 124.308 120.500 0.032 0.000 2.716 355 R HA 0.403 4.756 4.340 0.021 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 30.890 30.300 -0.027 0.000 1.250 355 R HN 0.549 nan 8.270 nan 0.000 0.465 356 I N -1.948 118.709 120.570 0.146 0.000 2.577 356 I HA 0.550 4.733 4.170 0.021 0.000 0.305 356 I C -0.578 175.546 176.117 0.012 0.000 0.986 356 I CA -0.688 60.647 61.300 0.059 0.000 1.189 356 I CB 1.970 39.986 38.000 0.026 0.000 1.355 356 I HN 0.703 nan 8.210 nan 0.000 0.476 357 E N 4.309 124.474 120.200 -0.058 0.000 2.182 357 E HA 0.405 4.767 4.350 0.021 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 2.117 31.560 29.700 -0.429 0.000 1.162 357 E HN 0.619 nan 8.360 nan 0.000 0.419 358 V N 6.350 126.152 119.914 -0.187 0.000 2.368 358 V HA 0.186 4.319 4.120 0.021 0.000 0.266 358 V C 1.301 177.174 176.094 -0.367 0.000 1.045 358 V CA -0.101 62.038 62.300 -0.269 0.000 0.899 358 V CB 0.908 32.504 31.823 -0.377 0.000 1.006 358 V HN 0.723 nan 8.190 nan 0.000 0.470 359 R N 3.501 123.794 120.500 -0.346 0.000 2.236 359 R HA -0.029 4.324 4.340 0.021 0.000 0.208 359 R C 1.735 177.753 176.300 -0.469 0.000 1.036 359 R CA 0.902 56.636 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 0.666 120.514 119.950 -0.170 0.000 2.456 360 F HA 0.302 4.843 4.527 0.024 0.000 0.298 360 F C -1.719 174.058 175.800 -0.038 0.000 1.104 360 F CA -1.591 56.355 58.000 -0.091 0.000 1.435 360 F CB -1.670 37.314 39.000 -0.028 0.000 1.078 360 F HN -0.214 nan 8.300 nan 0.000 0.546 361 P HA 0.209 nan 4.420 nan 0.000 0.273 361 P C -1.143 176.234 177.300 0.128 0.000 1.250 361 P CA -0.068 63.120 63.100 0.146 0.000 0.793 361 P CB 0.699 32.448 31.700 0.083 0.000 1.011 362 D N -2.109 118.369 120.400 0.130 0.000 2.581 362 D HA 0.329 4.982 4.640 0.021 0.000 0.232 362 D C -2.516 173.865 176.300 0.135 0.000 1.143 362 D CA -2.093 51.990 54.000 0.138 0.000 0.881 362 D CB -0.016 40.858 40.800 0.123 0.000 1.500 362 D HN -0.023 nan 8.370 nan 0.000 0.458 363 P HA -0.117 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 1.667 64.859 63.100 0.153 0.000 0.794 363 P CB 0.047 31.973 31.700 0.377 0.000 0.764 364 A N -0.701 122.205 122.820 0.143 0.000 2.119 364 A HA 0.231 4.564 4.320 0.021 0.000 0.217 364 A C 1.304 178.940 177.584 0.086 0.000 1.153 364 A CA 0.560 52.672 52.037 0.126 0.000 0.692 364 A CB -1.050 18.030 19.000 0.133 0.000 0.799 364 A HN 0.250 nan 8.150 nan 0.000 0.458 365 A N 0.731 123.588 122.820 0.061 0.000 2.462 365 A HA 0.328 4.660 4.320 0.021 0.000 0.243 365 A C 0.429 177.995 177.584 -0.031 0.000 1.076 365 A CA -0.403 51.659 52.037 0.042 0.000 0.773 365 A CB -0.100 18.917 19.000 0.029 0.000 1.010 365 A HN 0.367 nan 8.150 nan 0.000 0.493 366 N N 3.403 122.112 118.700 0.015 0.000 2.416 366 N HA 0.071 4.823 4.740 0.021 0.000 0.265 366 N C -1.429 173.953 175.510 -0.214 0.000 1.195 366 N CA -1.757 51.288 53.050 -0.009 0.000 0.943 366 N CB 0.999 39.563 38.487 0.127 0.000 1.115 366 N HN 0.343 nan 8.380 nan 0.000 0.481 367 P HA -0.145 nan 4.420 nan 0.000 0.218 367 P C 0.703 177.354 177.300 -1.082 0.000 1.149 367 P CA 1.316 63.792 63.100 -1.040 0.000 0.817 367 P CB 0.116 31.254 31.700 -0.936 0.000 0.785 368 Y N 0.536 120.616 120.300 -0.368 0.000 2.070 368 Y HA -0.122 4.438 4.550 0.017 0.000 0.279 368 Y C 2.826 178.636 175.900 -0.149 0.000 1.134 368 Y CA 1.173 59.151 58.100 -0.203 0.000 1.113 368 Y CB -1.708 36.697 38.460 -0.092 0.000 0.981 368 Y HN -0.252 nan 8.280 nan 0.000 0.487 369 L N -1.178 120.103 121.223 0.097 0.000 2.079 369 L HA -0.258 4.094 4.340 0.021 0.000 0.210 369 L C 2.685 179.625 176.870 0.117 0.000 1.081 369 L CA 1.248 56.171 54.840 0.137 0.000 0.752 369 L CB -0.877 41.260 42.059 0.129 0.000 0.896 369 L HN 0.468 nan 8.230 nan 0.000 0.433 370 C N 0.160 119.443 119.300 -0.028 0.000 2.436 370 C HA -0.185 4.288 4.460 0.021 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 0.029 0.000 1.721 370 C CB -0.780 26.898 27.740 -0.105 0.000 2.043 370 C HN 0.453 nan 8.230 nan 0.000 0.472 371 F N 2.023 121.926 119.950 -0.079 0.000 2.146 371 F HA 0.087 4.628 4.527 0.024 0.000 0.298 371 F C 2.683 178.486 175.800 0.005 0.000 1.096 371 F CA 0.987 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 0.457 123.414 122.820 0.228 0.000 1.873 372 A HA -0.152 4.181 4.320 0.021 0.000 0.218 372 A C 2.527 180.317 177.584 0.344 0.000 1.193 372 A CA 2.515 54.707 52.037 0.257 0.000 0.629 372 A CB -1.376 17.728 19.000 0.173 0.000 0.826 372 A HN 0.304 nan 8.150 nan 0.000 0.447 373 A N -0.818 122.210 122.820 0.347 0.000 1.908 373 A HA -0.043 4.290 4.320 0.021 0.000 0.218 373 A C 2.040 179.840 177.584 0.361 0.000 1.181 373 A CA 1.716 53.925 52.037 0.286 0.000 0.627 373 A CB -0.532 18.580 19.000 0.187 0.000 0.818 373 A HN 0.400 nan 8.150 nan 0.000 0.445 374 L N -0.415 121.044 121.223 0.393 0.000 2.042 374 L HA -0.165 4.187 4.340 0.021 0.000 0.210 374 L C 2.512 179.589 176.870 0.344 0.000 1.076 374 L CA 1.518 56.590 54.840 0.386 0.000 0.749 374 L CB -1.368 40.995 42.059 0.507 0.000 0.893 374 L HN 0.468 nan 8.230 nan 0.000 0.432 375 L N -1.066 120.443 121.223 0.477 0.000 1.961 375 L HA -0.250 4.103 4.340 0.021 0.000 0.210 375 L C 2.612 179.641 176.870 0.265 0.000 1.072 375 L CA 1.535 56.638 54.840 0.439 0.000 0.749 375 L CB -0.195 42.153 42.059 0.481 0.000 0.889 375 L HN 0.235 nan 8.230 nan 0.000 0.432 376 M N -0.149 119.609 119.600 0.264 0.000 2.143 376 M HA -0.221 4.272 4.480 0.021 0.000 0.258 376 M C 2.432 178.882 176.300 0.250 0.000 1.071 376 M CA 1.977 57.410 55.300 0.221 0.000 1.088 376 M CB -1.799 30.888 32.600 0.145 0.000 1.360 376 M HN 0.402 nan 8.290 nan 0.000 0.404 377 A N 0.242 123.198 122.820 0.227 0.000 1.877 377 A HA 0.016 4.349 4.320 0.021 0.000 0.216 377 A C 2.505 179.975 177.584 -0.191 0.000 1.186 377 A CA 1.978 53.940 52.037 -0.125 0.000 0.620 377 A CB -1.453 17.461 19.000 -0.144 0.000 0.822 377 A HN 0.512 nan 8.150 nan 0.000 0.443 378 G N -0.190 108.350 108.800 -0.434 0.000 2.418 378 G HA2 -0.162 3.810 3.960 0.021 0.000 0.217 378 G HA3 -0.162 3.810 3.960 0.021 0.000 0.217 378 G C 1.562 176.230 174.900 -0.386 0.000 1.158 378 G CA 1.051 45.486 45.100 -1.108 0.000 0.771 378 G HN 0.423 nan 8.290 nan 0.000 0.545 379 L N 0.232 121.435 121.223 -0.034 0.000 2.005 379 L HA -0.068 4.285 4.340 0.021 0.000 0.207 379 L C 2.546 179.492 176.870 0.127 0.000 1.072 379 L CA 1.647 56.587 54.840 0.167 0.000 0.744 379 L CB -0.621 41.607 42.059 0.281 0.000 0.895 379 L HN 0.216 nan 8.230 nan 0.000 0.433 380 D N -0.042 120.420 120.400 0.103 0.000 2.239 380 D HA -0.181 4.472 4.640 0.021 0.000 0.202 380 D C 2.032 178.374 176.300 0.069 0.000 0.993 380 D CA 1.356 55.416 54.000 0.099 0.000 0.874 380 D CB 0.017 40.869 40.800 0.087 0.000 0.922 380 D HN 0.307 nan 8.370 nan 0.000 0.464 381 G N 0.258 109.078 108.800 0.033 0.000 2.453 381 G HA2 -0.225 3.748 3.960 0.021 0.000 0.215 381 G HA3 -0.225 3.748 3.960 0.021 0.000 0.215 381 G C 1.713 176.645 174.900 0.053 0.000 1.201 381 G CA 0.717 45.833 45.100 0.027 0.000 0.784 381 G HN 0.338 nan 8.290 nan 0.000 0.545 382 I N 0.435 121.090 120.570 0.141 0.000 2.091 382 I HA -0.239 3.944 4.170 0.021 0.000 0.239 382 I C 2.848 179.005 176.117 0.067 0.000 1.061 382 I CA 1.576 62.991 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 0.395 120.842 120.400 0.078 0.000 2.228 383 K HA -0.178 4.154 4.320 0.021 0.000 0.205 383 K C 0.637 177.237 176.600 0.001 0.000 1.045 383 K CA 1.225 57.545 56.287 0.055 0.000 0.931 383 K CB -0.134 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 4.730 4.740 0.021 0.000 0.254 384 N C -0.496 174.885 175.510 -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 1.302 121.444 120.400 -0.431 0.000 2.975 385 K HA -0.179 4.154 4.320 0.021 0.000 0.257 385 K C -0.439 175.725 176.600 -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 2.998 123.373 120.570 -0.325 0.000 2.755 386 I HA -0.080 4.103 4.170 0.021 0.000 0.303 386 I C 1.162 177.344 176.117 0.109 0.000 1.168 386 I CA 0.170 61.425 61.300 -0.074 0.000 1.588 386 I CB -0.392 37.578 38.000 -0.050 0.000 1.509 386 I HN 0.146 nan 8.210 nan 0.000 0.734 387 H N 8.921 128.059 119.070 0.113 0.000 2.975 387 H HA 0.083 4.652 4.556 0.022 0.000 0.303 387 H C -1.354 174.056 175.328 0.137 0.000 1.023 387 H CA -1.389 54.830 56.048 0.285 0.000 1.473 387 H CB 1.352 31.272 29.762 0.264 0.000 1.498 387 H HN 0.408 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 0.793 32.275 31.700 -0.363 0.000 0.787 389 G N -1.118 107.858 108.800 0.293 0.000 2.152 389 G HA2 0.010 3.983 3.960 0.021 0.000 0.058 389 G HA3 0.010 3.983 3.960 0.021 0.000 0.058 389 G C -1.457 173.602 174.900 0.265 0.000 0.966 389 G CA -0.414 44.882 45.100 0.327 0.000 1.149 389 G HN 0.250 nan 8.290 nan 0.000 0.402 390 E N 1.035 121.237 120.200 0.003 0.000 2.314 390 E HA 0.560 4.923 4.350 0.021 0.000 0.272 390 E C -2.799 173.443 176.600 -0.597 0.000 0.884 390 E CA -1.536 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 -0.199 62.350 63.100 -0.917 0.000 0.764 391 P CB 0.315 31.333 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 4.628 4.480 0.021 0.000 0.349 392 M C 0.348 176.574 176.300 -0.124 0.000 1.485 392 M CA 0.927 56.123 55.300 -0.175 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 -1.451 175.838 177.300 -0.020 0.000 1.231 408 P CA -0.087 63.002 63.100 -0.018 0.000 0.790 408 P CB 1.211 32.897 31.700 -0.023 0.000 0.951 409 Q N -0.047 119.736 119.800 -0.028 0.000 2.416 409 Q HA 0.453 4.805 4.340 0.021 0.000 0.279 409 Q C -0.193 175.766 176.000 -0.068 0.000 1.101 409 Q CA -1.374 54.408 55.803 -0.035 0.000 0.830 409 Q CB 2.168 30.896 28.738 -0.016 0.000 1.402 409 Q HN 0.407 nan 8.270 nan 0.000 0.445 410 V N -0.740 119.109 119.914 -0.107 0.000 3.178 410 V HA 0.292 4.425 4.120 0.021 0.000 0.306 410 V C 0.368 176.432 176.094 -0.050 0.000 1.107 410 V CA -0.566 61.631 62.300 -0.172 0.000 1.195 410 V CB -0.272 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 0.422 4.754 4.320 0.021 0.000 0.240 411 A C 1.495 179.124 177.584 0.075 0.000 1.053 411 A CA 0.369 52.420 52.037 0.023 0.000 0.755 411 A CB -0.302 18.718 19.000 0.032 0.000 0.978 411 A HN 1.815 nan 8.150 nan 0.000 0.507 412 G N 1.059 109.848 108.800 -0.018 0.000 2.920 412 G HA2 0.357 4.329 3.960 0.021 0.000 0.208 412 G HA3 0.357 4.329 3.960 0.021 0.000 0.208 412 G C 0.488 175.302 174.900 -0.143 0.000 1.159 412 G CA 0.940 46.044 45.100 0.007 0.000 0.784 412 G HN 1.712 nan 8.290 nan 0.000 0.535 413 S N -1.963 113.412 115.700 -0.542 0.000 2.595 413 S HA 0.305 4.787 4.470 0.021 0.000 0.270 413 S C 0.258 174.124 174.600 -1.225 0.000 1.145 413 S CA -0.605 57.059 58.200 -0.892 0.000 0.825 413 S CB 1.028 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 1.549 122.184 121.223 -0.980 0.000 2.083 414 L HA 0.080 4.433 4.340 0.021 0.000 0.209 414 L C 2.499 179.255 176.870 -0.190 0.000 1.083 414 L CA 2.482 57.098 54.840 -0.373 0.000 0.752 414 L CB -0.847 41.204 42.059 -0.014 0.000 0.899 414 L HN 1.009 nan 8.230 nan 0.000 0.433 415 E N -0.673 119.427 120.200 -0.168 0.000 2.085 415 E HA -0.305 4.057 4.350 0.021 0.000 0.194 415 E C 2.083 178.632 176.600 -0.085 0.000 0.994 415 E CA 1.515 57.860 56.400 -0.091 0.000 0.801 415 E CB -0.105 29.550 29.700 -0.076 0.000 0.743 415 E HN 0.683 nan 8.360 nan 0.000 0.453 416 E N -0.064 120.056 120.200 -0.134 0.000 2.023 416 E HA -0.233 4.130 4.350 0.021 0.000 0.196 416 E C 2.004 178.567 176.600 -0.061 0.000 1.003 416 E CA 1.181 57.522 56.400 -0.099 0.000 0.809 416 E CB -0.211 29.412 29.700 -0.129 0.000 0.755 416 E HN 0.319 nan 8.360 nan 0.000 0.449 417 A N 1.131 123.902 122.820 -0.081 0.000 1.892 417 A HA -0.217 4.116 4.320 0.021 0.000 0.218 417 A C 2.255 179.876 177.584 0.062 0.000 1.188 417 A CA 1.643 53.695 52.037 0.027 0.000 0.631 417 A CB -0.869 18.199 19.000 0.115 0.000 0.822 417 A HN 0.337 nan 8.150 nan 0.000 0.447 418 L N -0.483 120.771 121.223 0.051 0.000 2.017 418 L HA -0.225 4.128 4.340 0.021 0.000 0.208 418 L C 2.419 179.318 176.870 0.049 0.000 1.073 418 L CA 1.385 56.269 54.840 0.073 0.000 0.745 418 L CB -0.815 41.274 42.059 0.050 0.000 0.894 418 L HN 0.385 nan 8.230 nan 0.000 0.432 419 N N 0.513 119.225 118.700 0.021 0.000 2.069 419 N HA -0.195 4.558 4.740 0.021 0.000 0.191 419 N C 1.885 177.411 175.510 0.028 0.000 1.031 419 N CA 1.716 54.776 53.050 0.017 0.000 0.852 419 N CB -0.407 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 1.202 124.040 122.820 0.030 0.000 1.883 420 A HA -0.117 4.216 4.320 0.021 0.000 0.217 420 A C 2.305 179.933 177.584 0.073 0.000 1.186 420 A CA 1.197 53.261 52.037 0.046 0.000 0.624 420 A CB -0.851 18.174 19.000 0.042 0.000 0.822 420 A HN 0.260 nan 8.150 nan 0.000 0.444 421 L N 0.421 121.689 121.223 0.075 0.000 2.012 421 L HA -0.193 4.159 4.340 0.021 0.000 0.210 421 L C 2.031 178.917 176.870 0.026 0.000 1.073 421 L CA 2.906 57.779 54.840 0.056 0.000 0.748 421 L CB -0.689 41.395 42.059 0.042 0.000 0.891 421 L HN 0.536 nan 8.230 nan 0.000 0.431 422 D N -1.013 119.408 120.400 0.035 0.000 2.158 422 D HA -0.238 4.415 4.640 0.021 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 -0.741 120.504 121.223 0.036 0.000 2.249 423 L HA 0.080 4.433 4.340 0.021 0.000 0.207 423 L C 1.295 178.204 176.870 0.066 0.000 1.090 423 L CA 0.590 55.454 54.840 0.040 0.000 0.802 423 L CB -0.053 42.027 42.059 0.035 0.000 0.947 423 L HN -0.013 nan 8.230 nan 0.000 0.453 424 D N 0.169 120.633 120.400 0.106 0.000 2.538 424 D HA -0.023 4.630 4.640 0.021 0.000 0.234 424 D C 1.803 178.237 176.300 0.222 0.000 1.191 424 D CA 0.006 54.130 54.000 0.206 0.000 0.828 424 D CB 0.126 41.086 40.800 0.266 0.000 0.981 424 D HN -0.021 nan 8.370 nan 0.000 0.490 425 R N 0.066 120.597 120.500 0.052 0.000 2.159 425 R HA -0.178 4.175 4.340 0.021 0.000 0.237 425 R C 1.393 177.606 176.300 -0.144 0.000 1.131 425 R CA 1.116 57.160 56.100 -0.093 0.000 0.982 425 R CB 0.247 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 0.227 120.425 120.200 -0.004 0.000 2.038 426 E HA -0.213 4.149 4.350 0.021 0.000 0.195 426 E C 1.615 178.188 176.600 -0.045 0.000 1.000 426 E CA 1.845 58.244 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 -0.629 119.236 119.950 -0.143 0.000 2.269 427 F HA -0.083 4.456 4.527 0.019 0.000 0.301 427 F C 1.540 177.209 175.800 -0.218 0.000 1.082 427 F CA 0.612 58.479 58.000 -0.221 0.000 1.360 427 F CB -0.473 38.231 39.000 -0.493 0.000 1.041 427 F HN -0.022 nan 8.300 nan 0.000 0.512 428 L N 1.144 121.672 121.223 -1.160 0.000 2.109 428 L HA -0.044 4.309 4.340 0.021 0.000 0.207 428 L C 2.208 178.897 176.870 -0.301 0.000 1.086 428 L CA 1.439 55.767 54.840 -0.853 0.000 0.760 428 L CB -1.468 39.868 42.059 -1.205 0.000 0.910 428 L HN 0.253 nan 8.230 nan 0.000 0.437 429 K N 0.090 120.344 120.400 -0.244 0.000 2.439 429 K HA 0.087 4.420 4.320 0.021 0.000 0.197 429 K C 0.961 177.490 176.600 -0.119 0.000 1.041 429 K CA 0.297 56.516 56.287 -0.113 0.000 0.970 429 K CB -0.163 32.286 32.500 -0.085 0.000 0.773 429 K HN 0.223 nan 8.250 nan 0.000 0.479 430 A N 1.440 124.150 122.820 -0.183 0.000 2.573 430 A HA 0.254 4.587 4.320 0.021 0.000 0.250 430 A C 1.277 178.626 177.584 -0.391 0.000 1.049 430 A CA 0.790 52.686 52.037 -0.234 0.000 0.767 430 A CB -0.811 17.995 19.000 -0.324 0.000 0.965 430 A HN 0.550 nan 8.150 nan 0.000 0.514 431 G N 1.565 110.341 108.800 -0.040 0.000 2.203 431 G HA2 0.111 4.083 3.960 0.021 0.000 0.263 431 G HA3 0.111 4.083 3.960 0.021 0.000 0.263 431 G C 1.670 176.590 174.900 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 -2.808 105.974 108.800 -0.030 0.000 2.179 432 G HA2 -0.103 3.870 3.960 0.021 0.000 0.260 432 G HA3 -0.103 3.870 3.960 0.021 0.000 0.260 432 G C 0.609 175.466 174.900 -0.072 0.000 0.977 432 G CA 0.512 45.592 45.100 -0.034 0.000 0.641 432 G HN 1.714 nan 8.290 nan 0.000 0.533 433 V N 1.623 121.474 119.914 -0.105 0.000 2.458 433 V HA 0.426 4.559 4.120 0.021 0.000 0.287 433 V C 0.889 176.930 176.094 -0.087 0.000 1.009 433 V CA 0.981 63.188 62.300 -0.155 0.000 1.091 433 V CB -1.160 30.575 31.823 -0.147 0.000 0.960 433 V HN 0.818 nan 8.190 nan 0.000 0.476 434 F N 2.952 122.813 119.950 -0.148 0.000 2.130 434 F HA -0.159 4.381 4.527 0.022 0.000 0.464 434 F C 0.762 176.474 175.800 -0.147 0.000 1.225 434 F CA 0.757 58.661 58.000 -0.161 0.000 1.505 434 F CB -1.390 37.486 39.000 -0.207 0.000 2.379 434 F HN 0.765 nan 8.300 nan 0.000 0.732 435 T N -1.283 113.295 114.554 0.041 0.000 2.847 435 T HA 0.306 4.669 4.350 0.021 0.000 0.279 435 T C 1.111 175.820 174.700 0.015 0.000 0.984 435 T CA -0.312 61.789 62.100 0.001 0.000 0.988 435 T CB 1.561 70.402 68.868 -0.045 0.000 1.040 435 T HN 0.471 nan 8.240 nan 0.000 0.528 436 D N 0.818 121.215 120.400 -0.005 0.000 2.123 436 D HA -0.112 4.540 4.640 0.021 0.000 0.196 436 D C 1.903 178.209 176.300 0.009 0.000 0.992 436 D CA 1.547 55.546 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 1.205 121.405 120.200 -0.001 0.000 2.085 437 E HA -0.127 4.235 4.350 0.021 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 4.120 4.320 0.021 0.000 0.217 438 A C 2.318 179.984 177.584 0.137 0.000 1.191 438 A CA 1.598 53.664 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 -0.185 120.449 120.570 0.106 0.000 2.179 439 I HA -0.250 3.933 4.170 0.021 0.000 0.242 439 I C 1.959 178.149 176.117 0.121 0.000 1.088 439 I CA 1.629 62.972 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 0.302 nan 8.210 nan 0.000 0.409 440 D N 1.173 121.622 120.400 0.082 0.000 2.123 440 D HA -0.173 4.480 4.640 0.021 0.000 0.196 440 D C 2.218 178.580 176.300 0.103 0.000 0.992 440 D CA 1.672 55.720 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 0.054 122.947 122.820 0.122 0.000 1.930 441 A HA -0.194 4.139 4.320 0.021 0.000 0.217 441 A C 2.156 179.834 177.584 0.156 0.000 1.175 441 A CA 1.058 53.174 52.037 0.132 0.000 0.627 441 A CB -0.918 18.174 19.000 0.153 0.000 0.815 441 A HN 0.292 nan 8.150 nan 0.000 0.443 442 Y N 0.654 121.007 120.300 0.089 0.000 2.070 442 Y HA -0.240 4.324 4.550 0.023 0.000 0.280 442 Y C 2.075 178.017 175.900 0.070 0.000 1.148 442 Y CA 2.046 60.202 58.100 0.094 0.000 1.125 442 Y CB -0.360 38.161 38.460 0.101 0.000 0.975 442 Y HN 0.260 nan 8.280 nan 0.000 0.492 443 I N 0.153 120.835 120.570 0.187 0.000 2.194 443 I HA -0.403 3.780 4.170 0.021 0.000 0.246 443 I C 2.677 178.783 176.117 -0.018 0.000 1.093 443 I CA 1.280 62.621 61.300 0.068 0.000 1.355 443 I CB -0.888 37.179 38.000 0.112 0.000 1.046 443 I HN 0.400 nan 8.210 nan 0.000 0.413 444 A N 1.139 123.965 122.820 0.010 0.000 1.892 444 A HA -0.215 4.118 4.320 0.021 0.000 0.218 444 A C 2.310 179.873 177.584 -0.035 0.000 1.188 444 A CA 1.658 53.694 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 -1.737 119.444 121.223 -0.069 0.000 1.970 445 L HA -0.204 4.149 4.340 0.021 0.000 0.212 445 L C 2.814 179.601 176.870 -0.138 0.000 1.071 445 L CA 1.766 56.547 54.840 -0.099 0.000 0.751 445 L CB -0.517 41.463 42.059 -0.133 0.000 0.889 445 L HN 0.228 nan 8.230 nan 0.000 0.432 446 R N -0.176 120.173 120.500 -0.251 0.000 2.170 446 R HA -0.152 4.201 4.340 0.021 0.000 0.242 446 R C 2.280 178.533 176.300 -0.078 0.000 1.145 446 R CA 1.203 57.191 56.100 -0.187 0.000 0.984 446 R CB -0.457 29.683 30.300 -0.267 0.000 0.869 446 R HN 0.229 nan 8.270 nan 0.000 0.455 447 R N -0.312 120.152 120.500 -0.059 0.000 2.073 447 R HA -0.074 4.279 4.340 0.021 0.000 0.229 447 R C 2.026 178.315 176.300 -0.018 0.000 1.120 447 R CA 1.481 57.565 56.100 -0.026 0.000 0.967 447 R CB -0.131 30.159 30.300 -0.015 0.000 0.862 447 R HN 0.277 nan 8.270 nan 0.000 0.436 448 E N 0.474 120.662 120.200 -0.020 0.000 2.097 448 E HA -0.251 4.112 4.350 0.021 0.000 0.196 448 E C 1.537 178.132 176.600 -0.008 0.000 1.000 448 E CA 1.626 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 -0.205 4.157 4.350 0.021 0.000 0.191 449 E C 1.922 178.524 176.600 0.004 0.000 0.988 449 E CA 1.301 57.697 56.400 -0.006 0.000 0.799 449 E CB -0.150 29.545 29.700 -0.010 0.000 0.755 449 E HN 0.269 nan 8.360 nan 0.000 0.447 450 D N 0.837 121.239 120.400 0.003 0.000 2.123 450 D HA -0.195 4.458 4.640 0.021 0.000 0.196 450 D C 1.524 177.828 176.300 0.008 0.000 0.992 450 D CA 1.462 55.467 54.000 0.009 0.000 0.833 450 D CB 0.014 40.813 40.800 -0.002 0.000 0.954 450 D HN 0.003 nan 8.370 nan 0.000 0.455 451 D N -0.465 119.937 120.400 0.004 0.000 2.104 451 D HA -0.177 4.476 4.640 0.021 0.000 0.194 451 D C 2.060 178.367 176.300 0.012 0.000 0.994 451 D CA 0.817 54.821 54.000 0.007 0.000 0.830 451 D CB -0.333 40.470 40.800 0.005 0.000 0.959 451 D HN 0.223 nan 8.370 nan 0.000 0.452 452 R N 0.525 121.031 120.500 0.011 0.000 2.091 452 R HA -0.119 4.234 4.340 0.021 0.000 0.238 452 R C 2.108 178.419 176.300 0.018 0.000 1.136 452 R CA 1.141 57.250 56.100 0.014 0.000 0.959 452 R CB -0.283 30.023 30.300 0.010 0.000 0.856 452 R HN 0.030 nan 8.270 nan 0.000 0.437 453 V N 0.627 120.552 119.914 0.019 0.000 2.427 453 V HA -0.184 3.949 4.120 0.021 0.000 0.248 453 V C 2.489 178.608 176.094 0.041 0.000 1.051 453 V CA 2.049 64.366 62.300 0.028 0.000 1.048 453 V CB -0.605 31.238 31.823 0.035 0.000 0.666 453 V HN 0.376 nan 8.190 nan 0.000 0.456 454 R N -0.403 120.117 120.500 0.032 0.000 2.090 454 R HA -0.021 4.331 4.340 0.021 0.000 0.228 454 R C 2.144 178.464 176.300 0.034 0.000 1.110 454 R CA 1.378 57.497 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 -0.616 119.002 119.600 0.030 0.000 2.509 455 M HA 0.070 4.562 4.480 0.021 0.000 0.250 455 M C 0.079 176.405 176.300 0.044 0.000 1.132 455 M CA 0.462 55.781 55.300 0.031 0.000 1.080 455 M CB 0.742 33.356 32.600 0.024 0.000 1.408 455 M HN -0.137 nan 8.290 nan 0.000 0.484 456 T N 4.108 118.692 114.554 0.050 0.000 2.729 456 T HA 0.265 4.628 4.350 0.021 0.000 0.296 456 T C -2.159 172.598 174.700 0.095 0.000 0.928 456 T CA -1.074 61.063 62.100 0.063 0.000 1.045 456 T CB 0.602 69.496 68.868 0.043 0.000 0.902 456 T HN 0.129 nan 8.240 nan 0.000 0.500 457 P HA 0.021 nan 4.420 nan 0.000 0.264 457 P C -0.506 176.940 177.300 0.243 0.000 1.193 457 P CA -0.075 63.142 63.100 0.196 0.000 0.763 457 P CB 0.362 32.210 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 4.710 4.556 0.021 0.000 0.331 458 H C -1.101 174.358 175.328 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 30.831 29.762 0.074 0.000 1.455 458 H HN 0.248 nan 8.280 nan 0.000 0.519 459 P HA -0.264 nan 4.420 nan 0.000 0.215 459 P C 1.572 179.097 177.300 0.374 0.000 1.163 459 P CA 2.046 65.335 63.100 0.314 0.000 0.894 459 P CB -0.198 31.559 31.700 0.094 0.000 0.791 460 V N -1.674 118.457 119.914 0.361 0.000 3.026 460 V HA -0.187 3.945 4.120 0.021 0.000 0.265 460 V C 1.997 178.070 176.094 -0.036 0.000 1.121 460 V CA 1.601 63.923 62.300 0.037 0.000 1.142 460 V CB -1.549 30.166 31.823 -0.181 0.000 0.730 460 V HN 0.082 nan 8.190 nan 0.000 0.503 461 E N 0.093 120.327 120.200 0.056 0.000 2.106 461 E HA -0.117 4.246 4.350 0.021 0.000 0.192 461 E C 1.902 178.458 176.600 -0.074 0.000 0.984 461 E CA 1.604 57.995 56.400 -0.015 0.000 0.806 461 E CB -0.289 29.469 29.700 0.097 0.000 0.750 461 E HN 0.715 nan 8.360 nan 0.000 0.458 462 F N 1.431 121.429 119.950 0.080 0.000 2.186 462 F HA -0.131 4.409 4.527 0.021 0.000 0.299 462 F C 2.398 178.221 175.800 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 0.030 120.305 120.200 0.126 0.000 2.077 463 E HA -0.212 4.150 4.350 0.021 0.000 0.193 463 E C 2.060 178.606 176.600 -0.090 0.000 0.989 463 E CA 1.005 57.410 56.400 0.010 0.000 0.800 463 E CB -0.062 29.619 29.700 -0.031 0.000 0.746 463 E HN 0.200 nan 8.360 nan 0.000 0.452 464 L N -0.609 120.453 121.223 -0.268 0.000 2.095 464 L HA -0.089 4.263 4.340 0.021 0.000 0.204 464 L C 1.251 177.821 176.870 -0.500 0.000 1.080 464 L CA 1.562 56.064 54.840 -0.564 0.000 0.759 464 L CB -0.233 41.158 42.059 -1.112 0.000 0.914 464 L HN 0.249 nan 8.230 nan 0.000 0.439 465 Y N -4.359 115.926 120.300 -0.024 0.000 2.527 465 Y HA 0.116 4.679 4.550 0.021 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 -0.832 37.557 38.460 -0.119 0.000 1.252 465 Y HN 0.034 nan 8.280 nan 0.000 0.531 466 Y N 0.843 121.163 120.300 0.033 0.000 2.181 466 Y HA -0.166 4.397 4.550 0.021 0.000 0.288 466 Y C 1.863 177.796 175.900 0.055 0.000 1.146 466 Y CA 1.777 59.909 58.100 0.054 0.000 1.164 466 Y CB -0.040 38.505 38.460 0.143 0.000 0.982 466 Y HN -0.090 nan 8.280 nan 0.000 0.515 467 S N -0.094 115.665 115.700 0.098 0.000 2.763 467 S HA 0.124 4.607 4.470 0.021 0.000 0.237 467 S C 0.429 175.018 174.600 -0.018 0.000 0.966 467 S CA -0.168 58.037 58.200 0.009 0.000 1.017 467 S CB -0.724 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 -0.030 0.000 2.409 468 V HA 0.000 4.133 4.120 0.021 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