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 2gls_1_E DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD 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 RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV 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 0.000 174.544 174.600 -0.093 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 A N 1.213 123.841 122.820 -0.319 0.000 1.872 2 A HA 0.097 4.411 4.320 -0.009 0.000 0.214 2 A C 1.802 179.144 177.584 -0.403 0.000 1.187 2 A CA 1.755 53.317 52.037 -0.792 0.000 0.614 2 A CB -1.245 17.113 19.000 -1.070 0.000 0.826 2 A HN 0.813 nan 8.150 nan 0.000 0.442 3 E N -0.212 119.857 120.200 -0.218 0.000 2.136 3 E HA -0.287 4.057 4.350 -0.009 0.000 0.202 3 E C 1.725 178.289 176.600 -0.060 0.000 1.019 3 E CA 1.989 58.330 56.400 -0.098 0.000 0.819 3 E CB -0.682 28.994 29.700 -0.039 0.000 0.739 3 E HN 0.856 nan 8.360 nan 0.000 0.458 4 H N 0.516 119.510 119.070 -0.127 0.000 2.267 4 H HA -0.047 4.504 4.556 -0.009 0.000 0.302 4 H C 2.223 177.512 175.328 -0.064 0.000 1.056 4 H CA 1.964 57.964 56.048 -0.081 0.000 1.269 4 H CB -0.612 29.110 29.762 -0.068 0.000 1.385 4 H HN -0.061 nan 8.280 nan 0.000 0.501 5 V N 0.952 120.776 119.914 -0.150 0.000 2.257 5 V HA -0.370 3.744 4.120 -0.009 0.000 0.257 5 V C 2.807 178.798 176.094 -0.171 0.000 1.077 5 V CA 2.003 64.219 62.300 -0.139 0.000 1.063 5 V CB -0.884 30.874 31.823 -0.108 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.292 121.410 121.223 -0.175 0.000 1.997 6 L HA -0.295 4.040 4.340 -0.009 0.000 0.227 6 L C 2.829 179.632 176.870 -0.113 0.000 1.087 6 L CA 3.238 58.013 54.840 -0.107 0.000 0.797 6 L CB -1.920 40.067 42.059 -0.120 0.000 0.902 6 L HN 0.794 nan 8.230 nan 0.000 0.441 7 T N -2.393 112.053 114.554 -0.181 0.000 2.502 7 T HA -0.378 3.967 4.350 -0.009 0.000 0.258 7 T C 1.909 176.519 174.700 -0.150 0.000 1.146 7 T CA 2.202 64.207 62.100 -0.160 0.000 1.208 7 T CB -0.666 68.126 68.868 -0.126 0.000 0.864 7 T HN 0.283 nan 8.240 nan 0.000 0.402 8 M N 0.102 119.548 119.600 -0.256 0.000 2.211 8 M HA -0.217 4.257 4.480 -0.009 0.000 0.244 8 M C 2.088 178.435 176.300 0.078 0.000 1.077 8 M CA 2.031 57.286 55.300 -0.074 0.000 1.053 8 M CB -0.515 32.001 32.600 -0.140 0.000 1.347 8 M HN 0.351 nan 8.290 nan 0.000 0.395 9 L N 0.513 121.740 121.223 0.005 0.000 2.079 9 L HA -0.255 4.079 4.340 -0.009 0.000 0.210 9 L C 2.009 178.897 176.870 0.030 0.000 1.081 9 L CA 1.949 56.811 54.840 0.036 0.000 0.752 9 L CB -1.182 40.896 42.059 0.031 0.000 0.896 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 N N -1.561 117.135 118.700 -0.006 0.000 2.432 10 N HA -0.101 4.633 4.740 -0.009 0.000 0.174 10 N C 1.607 177.081 175.510 -0.059 0.000 1.037 10 N CA 0.207 53.243 53.050 -0.024 0.000 0.892 10 N CB 0.064 38.533 38.487 -0.030 0.000 1.049 10 N HN 0.139 nan 8.380 nan 0.000 0.442 11 E N 1.450 121.593 120.200 -0.094 0.000 2.136 11 E HA -0.190 4.154 4.350 -0.009 0.000 0.202 11 E C 1.178 177.546 176.600 -0.387 0.000 1.019 11 E CA 1.573 57.813 56.400 -0.267 0.000 0.819 11 E CB -0.219 29.300 29.700 -0.302 0.000 0.739 11 E HN 0.578 nan 8.360 nan 0.000 0.458 12 H N -2.452 116.601 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.763 4.556 -0.009 0.000 0.269 12 H C 0.740 176.056 175.328 -0.020 0.000 1.031 12 H CA 0.624 56.660 56.048 -0.021 0.000 1.202 12 H CB 1.269 31.020 29.762 -0.018 0.000 1.511 12 H HN -0.027 nan 8.280 nan 0.000 0.517 13 E N -0.083 120.155 120.200 0.064 0.000 3.859 13 E HA -0.221 4.124 4.350 -0.009 0.000 0.180 13 E C 0.369 176.981 176.600 0.020 0.000 1.098 13 E CA 1.351 57.767 56.400 0.028 0.000 2.483 13 E CB -1.115 28.602 29.700 0.030 0.000 1.694 13 E HN 0.220 nan 8.360 nan 0.000 0.488 14 V N 0.916 120.848 119.914 0.029 0.000 3.855 14 V HA -0.002 4.112 4.120 -0.009 0.000 0.547 14 V C -1.019 175.032 176.094 -0.072 0.000 0.694 14 V CA 1.844 64.143 62.300 -0.002 0.000 2.115 14 V CB 0.147 31.986 31.823 0.026 0.000 2.500 14 V HN 0.899 nan 8.190 nan 0.000 0.522 15 K N 4.418 124.734 120.400 -0.141 0.000 2.578 15 K HA 0.718 5.033 4.320 -0.009 0.000 0.269 15 K C -0.527 175.927 176.600 -0.245 0.000 0.941 15 K CA -0.095 55.947 56.287 -0.408 0.000 0.847 15 K CB 0.748 32.741 32.500 -0.845 0.000 1.397 15 K HN 1.897 nan 8.250 nan 0.000 0.422 16 F N -1.166 118.789 119.950 0.008 0.000 2.183 16 F HA -0.199 4.323 4.527 -0.009 0.000 0.318 16 F C -0.512 175.315 175.800 0.046 0.000 1.287 16 F CA -0.501 57.525 58.000 0.044 0.000 0.912 16 F CB -0.493 38.626 39.000 0.198 0.000 4.135 16 F HN 0.458 nan 8.300 nan 0.000 0.138 17 V N 2.751 122.816 119.914 0.252 0.000 2.739 17 V HA 0.508 4.622 4.120 -0.009 0.000 0.293 17 V C -0.993 175.187 176.094 0.143 0.000 1.199 17 V CA 0.483 62.919 62.300 0.227 0.000 0.931 17 V CB 1.549 33.511 31.823 0.231 0.000 1.052 17 V HN 1.083 nan 8.190 nan 0.000 0.441 18 D N 5.377 125.649 120.400 -0.213 0.000 2.192 18 D HA -0.015 4.619 4.640 -0.009 0.000 0.054 18 D C 0.330 175.919 176.300 -1.185 0.000 1.440 18 D CA 0.351 53.568 54.000 -1.306 0.000 1.003 18 D CB -0.059 40.219 40.800 -0.871 0.000 2.941 18 D HN 1.395 nan 8.370 nan 0.000 0.201 19 L N 3.254 124.047 121.223 -0.717 0.000 3.819 19 L HA 0.021 4.356 4.340 -0.009 0.000 0.439 19 L C 0.159 176.817 176.870 -0.354 0.000 0.914 19 L CA 1.181 55.750 54.840 -0.451 0.000 0.756 19 L CB -0.909 40.940 42.059 -0.351 0.000 1.225 19 L HN 0.760 nan 8.230 nan 0.000 0.806 20 R N 3.396 123.814 120.500 -0.136 0.000 1.002 20 R HA -0.157 4.177 4.340 -0.009 0.000 0.430 20 R C -0.818 175.597 176.300 0.193 0.000 1.355 20 R CA 1.044 57.124 56.100 -0.034 0.000 1.047 20 R CB -1.324 28.845 30.300 -0.219 0.000 3.187 20 R HN 0.887 nan 8.270 nan 0.000 0.514 21 F N -0.674 119.273 119.950 -0.006 0.000 1.897 21 F HA -0.000 4.522 4.527 -0.009 0.000 0.235 21 F C 0.817 176.595 175.800 -0.036 0.000 1.286 21 F CA 0.027 58.013 58.000 -0.023 0.000 1.175 21 F CB 0.210 39.201 39.000 -0.015 0.000 2.109 21 F HN 0.541 nan 8.300 nan 0.000 0.103 22 T N 1.456 116.093 114.554 0.139 0.000 2.652 22 T HA 0.371 4.716 4.350 -0.009 0.000 0.319 22 T C -1.362 173.394 174.700 0.094 0.000 1.029 22 T CA 0.316 62.437 62.100 0.035 0.000 0.990 22 T CB 0.499 69.360 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.056 119.403 120.400 0.098 0.000 2.414 23 D HA 0.130 4.765 4.640 -0.009 0.000 0.187 23 D C -0.429 175.943 176.300 0.121 0.000 1.255 23 D CA -0.633 53.440 54.000 0.121 0.000 0.825 23 D CB -0.653 40.233 40.800 0.144 0.000 1.912 23 D HN 0.422 nan 8.370 nan 0.000 0.530 24 T N 1.569 116.182 114.554 0.098 0.000 2.636 24 T HA -0.039 4.305 4.350 -0.009 0.000 0.348 24 T C 1.556 176.320 174.700 0.107 0.000 1.076 24 T CA -0.347 61.807 62.100 0.090 0.000 1.064 24 T CB 0.645 69.555 68.868 0.071 0.000 0.995 24 T HN 0.317 nan 8.240 nan 0.000 0.547 25 K N 0.798 121.260 120.400 0.103 0.000 2.281 25 K HA -0.065 4.250 4.320 -0.009 0.000 0.203 25 K C 2.135 178.837 176.600 0.169 0.000 1.046 25 K CA 1.427 57.807 56.287 0.155 0.000 0.938 25 K CB -1.005 31.594 32.500 0.166 0.000 0.737 25 K HN 0.776 nan 8.250 nan 0.000 0.458 26 G N -0.149 108.719 108.800 0.113 0.000 2.664 26 G HA2 0.035 3.990 3.960 -0.009 0.000 0.216 26 G HA3 0.035 3.990 3.960 -0.009 0.000 0.216 26 G C 0.044 174.985 174.900 0.068 0.000 1.243 26 G CA 0.071 45.227 45.100 0.093 0.000 0.859 26 G HN 0.097 nan 8.290 nan 0.000 0.574 27 K N -0.460 119.977 120.400 0.061 0.000 2.774 27 K HA 0.129 4.444 4.320 -0.009 0.000 0.283 27 K C -1.244 175.392 176.600 0.060 0.000 1.050 27 K CA -0.718 55.596 56.287 0.045 0.000 0.872 27 K CB 1.887 34.406 32.500 0.031 0.000 1.434 27 K HN 0.326 nan 8.250 nan 0.000 0.372 28 E N 1.830 122.068 120.200 0.064 0.000 2.168 28 E HA -0.250 4.094 4.350 -0.009 0.000 0.366 28 E C -1.123 175.513 176.600 0.060 0.000 0.676 28 E CA 1.528 57.973 56.400 0.075 0.000 1.332 28 E CB 0.324 30.080 29.700 0.093 0.000 0.549 28 E HN 0.317 nan 8.360 nan 0.000 0.403 29 Q N 1.425 121.263 119.800 0.063 0.000 2.522 29 Q HA 0.402 4.736 4.340 -0.009 0.000 0.285 29 Q C -1.191 174.843 176.000 0.057 0.000 0.982 29 Q CA -0.644 55.164 55.803 0.008 0.000 0.805 29 Q CB 1.967 30.716 28.738 0.017 0.000 1.457 29 Q HN 0.814 nan 8.270 nan 0.000 0.394 30 H N -2.442 116.621 119.070 -0.012 0.000 2.990 30 H HA 0.871 5.421 4.556 -0.010 0.000 0.343 30 H C -1.490 173.785 175.328 -0.088 0.000 1.270 30 H CA -0.886 55.085 56.048 -0.128 0.000 1.118 30 H CB 1.071 30.626 29.762 -0.346 0.000 1.861 30 H HN 0.304 nan 8.280 nan 0.000 0.544 31 V N 0.803 120.846 119.914 0.215 0.000 3.012 31 V HA 0.531 4.645 4.120 -0.009 0.000 0.307 31 V C -0.661 175.439 176.094 0.010 0.000 1.166 31 V CA -0.653 61.785 62.300 0.230 0.000 0.974 31 V CB 2.405 34.375 31.823 0.245 0.000 1.040 31 V HN 1.068 nan 8.190 nan 0.000 0.428 32 T N 4.975 119.523 114.554 -0.010 0.000 2.797 32 T HA 0.630 4.974 4.350 -0.009 0.000 0.279 32 T C -0.652 174.066 174.700 0.030 0.000 0.991 32 T CA -0.376 61.675 62.100 -0.082 0.000 0.979 32 T CB 1.336 70.062 68.868 -0.236 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.745 125.376 120.570 0.101 0.000 2.404 33 I HA 0.384 4.549 4.170 -0.009 0.000 0.293 33 I C -2.283 173.883 176.117 0.081 0.000 0.992 33 I CA -3.110 58.227 61.300 0.060 0.000 1.149 33 I CB 1.980 39.992 38.000 0.021 0.000 1.315 33 I HN 0.326 nan 8.210 nan 0.000 0.446 34 P HA 0.054 nan 4.420 nan 0.000 0.266 34 P C 0.547 177.666 177.300 -0.302 0.000 1.195 34 P CA -0.016 63.007 63.100 -0.130 0.000 0.768 34 P CB 0.622 32.078 31.700 -0.406 0.000 0.838 35 A N 3.846 126.491 122.820 -0.291 0.000 1.915 35 A HA -0.287 4.028 4.320 -0.009 0.000 0.220 35 A C 1.513 179.017 177.584 -0.134 0.000 1.198 35 A CA 2.318 54.246 52.037 -0.182 0.000 0.647 35 A CB -2.047 16.848 19.000 -0.174 0.000 0.825 35 A HN 0.809 nan 8.150 nan 0.000 0.456 36 H N -2.160 116.869 119.070 -0.067 0.000 4.542 36 H HA -0.049 4.501 4.556 -0.009 0.000 0.293 36 H C 1.448 176.717 175.328 -0.097 0.000 0.934 36 H CA 0.490 56.502 56.048 -0.059 0.000 0.795 36 H CB -0.471 29.263 29.762 -0.047 0.000 2.058 36 H HN 0.381 nan 8.280 nan 0.000 1.431 37 Q N -1.002 118.844 119.800 0.077 0.000 1.760 37 Q HA -0.250 4.084 4.340 -0.009 0.000 0.155 37 Q C 0.448 176.263 176.000 -0.308 0.000 0.873 37 Q CA 1.589 57.327 55.803 -0.109 0.000 1.619 37 Q CB -1.822 26.797 28.738 -0.197 0.000 1.927 37 Q HN 0.378 nan 8.270 nan 0.000 0.695 38 V N 2.630 122.356 119.914 -0.315 0.000 2.686 38 V HA 0.196 4.310 4.120 -0.009 0.000 0.295 38 V C 1.101 177.259 176.094 0.106 0.000 1.055 38 V CA 0.947 63.055 62.300 -0.320 0.000 1.050 38 V CB 1.057 32.847 31.823 -0.056 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.680 121.631 118.700 0.417 0.000 3.361 39 N HA 0.233 4.967 4.740 -0.009 0.000 0.153 39 N C -0.327 175.430 175.510 0.411 0.000 1.094 39 N CA -0.093 53.166 53.050 0.348 0.000 2.730 39 N CB -0.378 38.216 38.487 0.179 0.000 1.175 39 N HN 1.292 nan 8.380 nan 0.000 0.776 40 A N 0.054 123.284 122.820 0.684 0.000 2.431 40 A HA 0.056 4.370 4.320 -0.009 0.000 0.685 40 A C 0.637 178.384 177.584 0.272 0.000 0.140 40 A CA 1.391 53.677 52.037 0.415 0.000 0.038 40 A CB -1.287 17.846 19.000 0.221 0.000 3.966 40 A HN 0.932 nan 8.150 nan 0.000 0.547 41 E N 0.258 120.579 120.200 0.202 0.000 3.597 41 E HA -0.205 4.139 4.350 -0.009 0.000 0.153 41 E C 0.869 177.532 176.600 0.105 0.000 0.891 41 E CA 2.167 58.647 56.400 0.133 0.000 2.817 41 E CB -1.763 28.035 29.700 0.165 0.000 1.438 41 E HN 1.585 nan 8.360 nan 0.000 0.656 42 F N 0.764 120.721 119.950 0.011 0.000 2.027 42 F HA -0.248 4.273 4.527 -0.009 0.000 0.297 42 F C 2.093 177.740 175.800 -0.255 0.000 1.129 42 F CA 2.470 60.395 58.000 -0.124 0.000 1.195 42 F CB -0.326 38.600 39.000 -0.124 0.000 0.960 42 F HN 0.190 nan 8.300 nan 0.000 0.485 43 F N 0.174 120.030 119.950 -0.157 0.000 2.269 43 F HA -0.146 4.376 4.527 -0.009 0.000 0.301 43 F C 2.254 177.948 175.800 -0.178 0.000 1.082 43 F CA 1.534 59.390 58.000 -0.240 0.000 1.360 43 F CB -0.304 38.663 39.000 -0.055 0.000 1.041 43 F HN 0.065 nan 8.300 nan 0.000 0.512 44 E N -0.247 119.965 120.200 0.020 0.000 2.340 44 E HA -0.020 4.324 4.350 -0.009 0.000 0.198 44 E C 1.384 177.963 176.600 -0.035 0.000 0.961 44 E CA 0.654 57.060 56.400 0.010 0.000 0.905 44 E CB 0.105 29.837 29.700 0.052 0.000 0.884 44 E HN 0.563 nan 8.360 nan 0.000 0.491 45 E N -1.752 118.416 120.200 -0.053 0.000 2.572 45 E HA 0.379 4.723 4.350 -0.009 0.000 0.220 45 E C 0.933 177.486 176.600 -0.080 0.000 0.945 45 E CA 0.118 56.491 56.400 -0.044 0.000 1.070 45 E CB 0.810 30.509 29.700 -0.000 0.000 1.090 45 E HN 0.116 nan 8.360 nan 0.000 0.506 46 G N 1.281 109.976 108.800 -0.175 0.000 2.642 46 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.231 46 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.231 46 G C -0.781 174.098 174.900 -0.035 0.000 1.338 46 G CA -0.240 44.716 45.100 -0.241 0.000 0.883 46 G HN 0.078 nan 8.290 nan 0.000 0.570 47 K N -0.196 120.203 120.400 -0.002 0.000 2.482 47 K HA 0.723 5.038 4.320 -0.009 0.000 0.257 47 K C 0.095 176.753 176.600 0.096 0.000 0.969 47 K CA -0.604 55.746 56.287 0.106 0.000 0.842 47 K CB 1.895 34.504 32.500 0.181 0.000 1.359 47 K HN 1.113 nan 8.250 nan 0.000 0.441 48 M N 1.382 121.070 119.600 0.148 0.000 2.470 48 M HA 0.544 5.019 4.480 -0.009 0.000 0.285 48 M C -1.460 175.039 176.300 0.332 0.000 1.213 48 M CA -0.728 54.727 55.300 0.258 0.000 0.901 48 M CB 2.098 34.785 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.070 119.889 119.950 0.014 0.000 3.043 49 F HA 0.922 5.443 4.527 -0.010 0.000 0.357 49 F C -1.092 174.716 175.800 0.013 0.000 1.302 49 F CA -0.852 57.161 58.000 0.023 0.000 1.069 49 F CB 0.938 39.962 39.000 0.039 0.000 1.539 49 F HN 0.738 nan 8.300 nan 0.000 0.505 50 D N -0.133 119.773 120.400 -0.824 0.000 2.781 50 D HA 0.398 5.033 4.640 -0.009 0.000 0.295 50 D C 0.492 176.390 176.300 -0.670 0.000 1.143 50 D CA -0.132 53.413 54.000 -0.759 0.000 1.076 50 D CB 0.694 41.329 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.158 108.475 108.800 -0.277 0.000 2.338 51 G HA2 0.127 4.081 3.960 -0.009 0.000 1.024 51 G HA3 0.127 4.081 3.960 -0.009 0.000 1.024 51 G C -0.286 174.576 174.900 -0.064 0.000 1.090 51 G CA 1.667 46.723 45.100 -0.073 0.000 1.646 51 G HN 1.397 nan 8.290 nan 0.000 0.929 52 S N -2.927 112.743 115.700 -0.050 0.000 3.131 52 S HA 0.063 4.527 4.470 -0.009 0.000 0.767 52 S C 0.649 175.245 174.600 -0.006 0.000 0.744 52 S CA 0.864 59.052 58.200 -0.021 0.000 1.466 52 S CB -1.414 61.792 63.200 0.011 0.000 1.035 52 S HN 2.146 nan 8.310 nan 0.000 0.730 53 S N -0.737 114.939 115.700 -0.041 0.000 1.505 53 S HA -0.069 4.395 4.470 -0.009 0.000 0.248 53 S C -0.277 174.279 174.600 -0.073 0.000 1.017 53 S CA 0.191 58.369 58.200 -0.037 0.000 1.104 53 S CB -1.001 62.203 63.200 0.007 0.000 1.310 53 S HN 2.050 nan 8.310 nan 0.000 0.531 54 I N -1.758 118.723 120.570 -0.148 0.000 2.715 54 I HA 0.670 4.835 4.170 -0.009 0.000 0.278 54 I C -0.563 175.213 176.117 -0.569 0.000 1.388 54 I CA 0.237 61.390 61.300 -0.246 0.000 1.129 54 I CB 0.779 38.662 38.000 -0.194 0.000 1.422 54 I HN 0.506 nan 8.210 nan 0.000 0.436 55 G N 2.958 111.386 108.800 -0.620 0.000 2.433 55 G HA2 0.637 4.591 3.960 -0.009 0.000 0.306 55 G HA3 0.637 4.591 3.960 -0.009 0.000 0.306 55 G C -1.260 173.436 174.900 -0.340 0.000 1.627 55 G CA -0.059 44.414 45.100 -1.044 0.000 0.893 55 G HN 1.145 nan 8.290 nan 0.000 0.648 56 G N 0.101 108.833 108.800 -0.112 0.000 2.643 56 G HA2 0.824 4.778 3.960 -0.009 0.000 0.305 56 G HA3 0.824 4.778 3.960 -0.009 0.000 0.305 56 G C -0.365 174.612 174.900 0.129 0.000 1.387 56 G CA 0.368 45.505 45.100 0.062 0.000 0.982 56 G HN 2.382 nan 8.290 nan 0.000 0.501 57 W N 2.718 124.072 121.300 0.090 0.000 3.078 57 W HA -0.209 4.446 4.660 -0.009 0.000 0.195 57 W C -0.187 176.375 176.519 0.071 0.000 0.640 57 W CA -0.479 56.903 57.345 0.063 0.000 0.459 57 W CB -0.394 29.093 29.460 0.045 0.000 2.859 57 W HN 0.737 nan 8.180 nan 0.000 0.416 58 K N 2.324 122.953 120.400 0.381 0.000 2.174 58 K HA 0.203 4.517 4.320 -0.009 0.000 0.247 58 K C 1.377 177.719 176.600 -0.430 0.000 1.056 58 K CA 1.128 57.468 56.287 0.090 0.000 0.799 58 K CB -0.775 31.915 32.500 0.317 0.000 1.066 58 K HN 1.514 nan 8.250 nan 0.000 0.530 59 G N 1.466 110.180 108.800 -0.143 0.000 2.629 59 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.334 59 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.334 59 G C -0.235 174.472 174.900 -0.320 0.000 0.208 59 G CA 0.287 45.294 45.100 -0.154 0.000 1.166 59 G HN 0.267 nan 8.290 nan 0.000 0.475 60 I N 2.663 122.968 120.570 -0.442 0.000 2.502 60 I HA 0.187 4.352 4.170 -0.009 0.000 0.276 60 I C 0.447 176.320 176.117 -0.408 0.000 1.057 60 I CA -1.548 59.395 61.300 -0.595 0.000 1.163 60 I CB 0.459 37.791 38.000 -1.113 0.000 1.288 60 I HN 0.435 nan 8.210 nan 0.000 0.479 61 N N 4.895 123.419 118.700 -0.294 0.000 2.467 61 N HA 0.340 5.074 4.740 -0.009 0.000 0.262 61 N C -0.624 174.729 175.510 -0.260 0.000 1.234 61 N CA -0.307 52.588 53.050 -0.259 0.000 0.952 61 N CB 1.081 39.484 38.487 -0.141 0.000 1.158 61 N HN 0.436 nan 8.380 nan 0.000 0.463 62 E N 0.178 120.213 120.200 -0.276 0.000 2.256 62 E HA 0.180 4.524 4.350 -0.009 0.000 0.268 62 E C -0.905 175.798 176.600 0.172 0.000 0.877 62 E CA -0.738 55.622 56.400 -0.066 0.000 0.757 62 E CB 1.614 31.290 29.700 -0.039 0.000 1.183 62 E HN 0.489 nan 8.360 nan 0.000 0.418 63 S N 1.887 117.644 115.700 0.095 0.000 2.573 63 S HA 0.114 4.578 4.470 -0.009 0.000 0.277 63 S C -0.165 174.498 174.600 0.106 0.000 1.346 63 S CA -0.526 57.721 58.200 0.078 0.000 1.034 63 S CB 0.624 63.829 63.200 0.008 0.000 0.879 63 S HN 0.485 nan 8.310 nan 0.000 0.528 64 D N 1.580 121.989 120.400 0.015 0.000 2.446 64 D HA 0.175 4.810 4.640 -0.009 0.000 0.251 64 D C -0.348 175.825 176.300 -0.212 0.000 1.137 64 D CA -0.382 53.549 54.000 -0.115 0.000 0.890 64 D CB 0.765 41.455 40.800 -0.183 0.000 1.071 64 D HN 0.448 nan 8.370 nan 0.000 0.528 65 M N 3.354 122.839 119.600 -0.193 0.000 3.698 65 M HA 0.003 4.477 4.480 -0.009 0.000 0.183 65 M C 0.057 176.141 176.300 -0.360 0.000 1.633 65 M CA 0.006 55.161 55.300 -0.242 0.000 1.740 65 M CB -0.729 31.773 32.600 -0.163 0.000 1.191 65 M HN 0.143 nan 8.290 nan 0.000 0.535 66 V N 3.266 122.848 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.889 4.120 -0.009 0.000 0.260 66 V C 0.403 176.201 176.094 -0.493 0.000 0.981 66 V CA 0.653 62.492 62.300 -0.769 0.000 1.127 66 V CB -2.025 28.782 31.823 -1.694 0.000 0.736 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 L N 2.167 123.212 121.223 -0.296 0.000 2.311 67 L HA 0.798 5.132 4.340 -0.009 0.000 0.245 67 L C 0.584 177.423 176.870 -0.052 0.000 1.181 67 L CA -1.119 53.634 54.840 -0.144 0.000 1.167 67 L CB 0.756 42.732 42.059 -0.139 0.000 1.646 67 L HN 0.295 nan 8.230 nan 0.000 0.491 68 M N -0.397 119.189 119.600 -0.024 0.000 2.076 68 M HA -0.152 4.323 4.480 -0.009 0.000 0.189 68 M C -1.850 174.480 176.300 0.050 0.000 0.418 68 M CA 0.415 55.720 55.300 0.009 0.000 0.384 68 M CB -1.738 30.861 32.600 -0.001 0.000 0.983 68 M HN 0.476 nan 8.290 nan 0.000 0.940 69 P HA -0.039 nan 4.420 nan 0.000 0.269 69 P C -0.147 177.237 177.300 0.140 0.000 1.601 69 P CA 0.616 63.839 63.100 0.205 0.000 0.831 69 P CB -0.067 31.871 31.700 0.397 0.000 1.688 70 D N -0.328 120.128 120.400 0.092 0.000 3.161 70 D HA 0.038 4.673 4.640 -0.009 0.000 0.287 70 D C 1.006 177.347 176.300 0.069 0.000 1.343 70 D CA 0.037 54.075 54.000 0.063 0.000 1.070 70 D CB -1.046 39.772 40.800 0.030 0.000 1.188 70 D HN -0.017 nan 8.370 nan 0.000 0.409 71 A N 1.113 123.968 122.820 0.059 0.000 3.092 71 A HA 0.395 4.710 4.320 -0.009 0.000 0.278 71 A C 0.145 177.776 177.584 0.079 0.000 1.956 71 A CA 0.093 52.165 52.037 0.058 0.000 1.501 71 A CB -1.233 17.796 19.000 0.049 0.000 0.977 71 A HN 0.311 nan 8.150 nan 0.000 0.607 72 S N -0.034 115.719 115.700 0.087 0.000 2.546 72 S HA 0.845 5.309 4.470 -0.009 0.000 0.272 72 S C -0.580 174.067 174.600 0.078 0.000 1.140 72 S CA 0.057 58.322 58.200 0.109 0.000 0.920 72 S CB 1.857 65.149 63.200 0.154 0.000 1.083 72 S HN 1.690 nan 8.310 nan 0.000 0.476 73 T N -1.022 113.564 114.554 0.054 0.000 2.770 73 T HA 0.678 5.022 4.350 -0.009 0.000 0.323 73 T C -1.255 173.424 174.700 -0.035 0.000 1.683 73 T CA -0.395 61.707 62.100 0.004 0.000 1.024 73 T CB 0.737 69.608 68.868 0.005 0.000 1.557 73 T HN 1.833 nan 8.240 nan 0.000 0.494 74 A N 2.024 124.784 122.820 -0.100 0.000 2.302 74 A HA 0.643 4.957 4.320 -0.009 0.000 0.295 74 A C 0.348 177.882 177.584 -0.083 0.000 1.235 74 A CA -0.538 51.420 52.037 -0.131 0.000 0.876 74 A CB 0.054 18.900 19.000 -0.258 0.000 1.133 74 A HN 1.037 nan 8.150 nan 0.000 0.533 75 V N 5.159 125.034 119.914 -0.066 0.000 2.479 75 V HA 0.051 4.165 4.120 -0.009 0.000 0.281 75 V C 0.545 176.628 176.094 -0.019 0.000 1.031 75 V CA -0.078 62.213 62.300 -0.015 0.000 1.038 75 V CB -0.297 31.520 31.823 -0.010 0.000 0.981 75 V HN 0.732 nan 8.190 nan 0.000 0.478 76 I N 4.422 125.003 120.570 0.018 0.000 3.233 76 I HA 0.284 4.449 4.170 -0.009 0.000 0.231 76 I C 1.176 177.296 176.117 0.005 0.000 1.255 76 I CA 0.033 61.325 61.300 -0.013 0.000 0.809 76 I CB -0.312 37.692 38.000 0.005 0.000 1.688 76 I HN 0.866 nan 8.210 nan 0.000 0.910 77 D N -2.263 118.132 120.400 -0.009 0.000 4.846 77 D HA -0.165 4.469 4.640 -0.009 0.000 0.139 77 D C -2.010 174.290 176.300 0.001 0.000 0.655 77 D CA 0.514 54.521 54.000 0.013 0.000 1.183 77 D CB -3.066 37.738 40.800 0.005 0.000 0.735 77 D HN 0.416 nan 8.370 nan 0.000 0.572 78 P HA -0.049 nan 4.420 nan 0.000 0.259 78 P C 1.158 178.170 177.300 -0.479 0.000 1.155 78 P CA 0.678 63.776 63.100 -0.002 0.000 0.759 78 P CB -0.326 31.399 31.700 0.042 0.000 0.753 79 F N 2.255 122.130 119.950 -0.125 0.000 2.296 79 F HA -0.311 4.210 4.527 -0.010 0.000 0.283 79 F C 0.693 176.193 175.800 -0.501 0.000 1.155 79 F CA 0.866 58.621 58.000 -0.408 0.000 1.376 79 F CB -1.898 36.782 39.000 -0.534 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.811 120.538 119.950 -0.372 0.000 2.399 80 F HA 0.670 5.192 4.527 -0.009 0.000 0.334 80 F C 0.858 176.313 175.800 -0.575 0.000 1.097 80 F CA -1.440 56.485 58.000 -0.124 0.000 1.076 80 F CB 0.413 39.814 39.000 0.668 0.000 1.162 80 F HN 0.408 nan 8.300 nan 0.000 0.495 81 A N 2.295 125.068 122.820 -0.079 0.000 2.583 81 A HA 0.366 4.680 4.320 -0.009 0.000 0.231 81 A C -0.470 177.070 177.584 -0.073 0.000 1.065 81 A CA 0.230 52.200 52.037 -0.112 0.000 0.760 81 A CB -0.277 18.712 19.000 -0.019 0.000 1.001 81 A HN 0.825 nan 8.150 nan 0.000 0.509 82 D N -0.475 119.884 120.400 -0.068 0.000 2.706 82 D HA 0.174 4.808 4.640 -0.009 0.000 0.229 82 D C -1.067 175.233 176.300 0.001 0.000 1.145 82 D CA -0.323 53.698 54.000 0.035 0.000 0.746 82 D CB 0.069 40.967 40.800 0.162 0.000 2.093 82 D HN 0.250 nan 8.370 nan 0.000 0.473 83 S N 0.788 116.521 115.700 0.055 0.000 2.405 83 S HA 0.374 4.839 4.470 -0.009 0.000 0.291 83 S C 0.024 174.691 174.600 0.112 0.000 1.137 83 S CA -0.296 57.946 58.200 0.069 0.000 1.061 83 S CB -0.031 63.238 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.441 120.025 114.554 0.051 0.000 2.799 84 T HA 0.365 4.709 4.350 -0.009 0.000 0.296 84 T C -0.479 174.335 174.700 0.190 0.000 0.947 84 T CA -0.439 61.696 62.100 0.059 0.000 1.141 84 T CB -0.256 68.563 68.868 -0.081 0.000 0.891 84 T HN 0.467 nan 8.240 nan 0.000 0.533 85 L N 7.691 129.156 121.223 0.402 0.000 2.427 85 L HA 0.521 4.855 4.340 -0.009 0.000 0.264 85 L C -0.250 176.723 176.870 0.172 0.000 0.989 85 L CA -1.197 53.788 54.840 0.241 0.000 0.865 85 L CB 0.094 42.296 42.059 0.238 0.000 1.209 85 L HN 0.562 nan 8.230 nan 0.000 0.430 86 I N 2.861 123.511 120.570 0.132 0.000 3.591 86 I HA 0.099 4.263 4.170 -0.009 0.000 0.206 86 I C 0.417 176.423 176.117 -0.185 0.000 1.403 86 I CA 0.076 61.410 61.300 0.056 0.000 0.995 86 I CB -0.669 37.348 38.000 0.029 0.000 1.582 86 I HN 0.486 nan 8.210 nan 0.000 0.892 87 I N -0.217 120.246 120.570 -0.178 0.000 2.841 87 I HA 0.335 4.499 4.170 -0.009 0.000 0.298 87 I C -0.235 175.784 176.117 -0.163 0.000 1.304 87 I CA -0.638 60.507 61.300 -0.258 0.000 1.019 87 I CB 1.808 39.569 38.000 -0.398 0.000 1.282 87 I HN 0.618 nan 8.210 nan 0.000 0.432 88 R N 3.413 123.815 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.746 4.340 -0.009 0.000 0.327 88 R C 0.129 176.357 176.300 -0.120 0.000 1.137 88 R CA 0.015 56.035 56.100 -0.134 0.000 1.020 88 R CB 0.163 30.393 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.549 120.781 119.300 -0.113 0.000 0.170 89 C HA -0.264 4.190 4.460 -0.009 0.000 0.017 89 C C 1.018 175.981 174.990 -0.046 0.000 0.171 89 C CA 0.985 59.966 59.018 -0.062 0.000 0.499 89 C CB -0.277 27.437 27.740 -0.044 0.000 3.212 89 C HN 0.836 nan 8.230 nan 0.000 1.118 90 D N 0.457 120.872 120.400 0.025 0.000 2.424 90 D HA 0.368 5.003 4.640 -0.009 0.000 0.220 90 D C 0.663 176.979 176.300 0.026 0.000 1.150 90 D CA 0.243 54.297 54.000 0.091 0.000 0.831 90 D CB 0.049 40.998 40.800 0.249 0.000 0.981 90 D HN 0.489 nan 8.370 nan 0.000 0.500 91 I N 0.742 121.300 120.570 -0.020 0.000 6.622 91 I HA -0.399 3.766 4.170 -0.009 0.000 0.100 91 I C 0.993 177.103 176.117 -0.012 0.000 1.323 91 I CA 0.795 62.076 61.300 -0.032 0.000 2.062 91 I CB -0.526 37.447 38.000 -0.045 0.000 2.540 91 I HN 0.175 nan 8.210 nan 0.000 0.254 92 L N -1.320 119.891 121.223 -0.021 0.000 2.546 92 L HA 0.434 4.768 4.340 -0.009 0.000 0.182 92 L C 1.135 177.979 176.870 -0.043 0.000 1.167 92 L CA 1.434 56.257 54.840 -0.028 0.000 0.845 92 L CB -0.065 41.972 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.634 118.541 120.200 -0.043 0.000 2.970 93 E HA 0.169 4.513 4.350 -0.009 0.000 0.118 93 E C -2.132 174.447 176.600 -0.035 0.000 1.977 93 E CA 0.771 57.142 56.400 -0.049 0.000 1.144 93 E CB -0.755 28.899 29.700 -0.078 0.000 1.592 93 E HN 0.110 nan 8.360 nan 0.000 0.809 94 P HA 0.073 nan 4.420 nan 0.000 0.217 94 P C 1.366 178.655 177.300 -0.020 0.000 1.154 94 P CA 1.921 65.007 63.100 -0.022 0.000 0.841 94 P CB -0.079 31.610 31.700 -0.019 0.000 0.790 95 G N 0.675 109.462 108.800 -0.023 0.000 2.491 95 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.218 95 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.218 95 G C 0.394 175.282 174.900 -0.021 0.000 1.180 95 G CA 2.553 47.642 45.100 -0.019 0.000 0.774 95 G HN 0.594 nan 8.290 nan 0.000 0.562 96 T N -2.548 111.990 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.367 4.350 -0.009 0.000 0.422 96 T C 0.050 174.732 174.700 -0.030 0.000 0.767 96 T CA 1.005 63.088 62.100 -0.028 0.000 2.225 96 T CB -2.014 66.837 68.868 -0.029 0.000 1.714 96 T HN 1.165 nan 8.240 nan 0.000 0.727 97 L N -1.144 120.061 121.223 -0.030 0.000 3.429 97 L HA 0.525 4.860 4.340 -0.009 0.000 0.222 97 L C 0.694 177.545 176.870 -0.032 0.000 1.740 97 L CA -0.619 54.202 54.840 -0.033 0.000 1.801 97 L CB -0.310 41.732 42.059 -0.028 0.000 1.764 97 L HN 0.523 nan 8.230 nan 0.000 0.566 98 Q N 2.221 122.002 119.800 -0.031 0.000 2.318 98 Q HA 0.258 4.592 4.340 -0.009 0.000 0.270 98 Q C 0.254 176.256 176.000 0.003 0.000 1.237 98 Q CA 0.317 56.103 55.803 -0.028 0.000 0.937 98 Q CB -0.045 28.675 28.738 -0.030 0.000 1.375 98 Q HN 0.562 nan 8.270 nan 0.000 0.452 99 G N 3.942 112.750 108.800 0.014 0.000 2.341 99 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G C -0.360 174.609 174.900 0.115 0.000 1.206 99 G CA -0.078 45.063 45.100 0.069 0.000 0.865 99 G HN 0.841 nan 8.290 nan 0.000 0.515 100 Y N 1.015 121.290 120.300 -0.042 0.000 2.650 100 Y HA 0.207 4.751 4.550 -0.009 0.000 0.331 100 Y C 0.533 176.416 175.900 -0.029 0.000 1.165 100 Y CA -0.193 57.872 58.100 -0.059 0.000 1.473 100 Y CB 0.509 38.908 38.460 -0.103 0.000 1.224 100 Y HN 0.615 nan 8.280 nan 0.000 0.533 101 D N 3.480 123.917 120.400 0.061 0.000 2.870 101 D HA -0.244 4.390 4.640 -0.009 0.000 0.228 101 D C 0.046 176.362 176.300 0.028 0.000 1.147 101 D CA 1.453 55.453 54.000 -0.001 0.000 0.757 101 D CB -0.786 39.949 40.800 -0.109 0.000 1.091 101 D HN 1.002 nan 8.370 nan 0.000 0.429 102 R N -2.392 118.129 120.500 0.035 0.000 4.791 102 R HA 0.315 4.650 4.340 -0.009 0.000 0.211 102 R C -1.008 175.283 176.300 -0.015 0.000 0.887 102 R CA -0.280 55.831 56.100 0.017 0.000 0.581 102 R CB 0.362 30.683 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.205 120.182 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.038 174.180 176.300 -0.136 0.000 1.021 103 D CA 0.337 54.300 54.000 -0.062 0.000 0.814 103 D CB -0.587 40.174 40.800 -0.065 0.000 0.986 103 D HN 0.232 nan 8.370 nan 0.000 0.438 104 P HA -0.251 nan 4.420 nan 0.000 0.219 104 P C 1.499 178.577 177.300 -0.370 0.000 1.158 104 P CA 2.741 65.780 63.100 -0.103 0.000 0.895 104 P CB -0.042 31.718 31.700 0.099 0.000 0.792 105 R N -1.249 118.891 120.500 -0.599 0.000 2.120 105 R HA -0.040 4.295 4.340 -0.009 0.000 0.234 105 R C 2.114 178.143 176.300 -0.452 0.000 1.123 105 R CA 2.014 57.558 56.100 -0.926 0.000 0.975 105 R CB -1.316 28.451 30.300 -0.889 0.000 0.866 105 R HN -0.008 nan 8.270 nan 0.000 0.446 106 S N 0.878 116.403 115.700 -0.291 0.000 2.349 106 S HA -0.068 4.397 4.470 -0.009 0.000 0.216 106 S C 1.866 176.338 174.600 -0.213 0.000 1.033 106 S CA 1.598 59.677 58.200 -0.201 0.000 1.021 106 S CB -0.315 62.797 63.200 -0.146 0.000 0.968 106 S HN 0.345 nan 8.310 nan 0.000 0.426 107 I N 2.160 122.576 120.570 -0.256 0.000 2.147 107 I HA -0.378 3.786 4.170 -0.009 0.000 0.245 107 I C 2.522 178.484 176.117 -0.259 0.000 1.059 107 I CA 1.326 62.414 61.300 -0.352 0.000 1.320 107 I CB -0.767 36.900 38.000 -0.555 0.000 1.021 107 I HN 0.311 nan 8.210 nan 0.000 0.415 108 A N 1.432 124.130 122.820 -0.203 0.000 1.873 108 A HA -0.374 3.940 4.320 -0.009 0.000 0.219 108 A C 2.281 179.841 177.584 -0.040 0.000 1.269 108 A CA 3.074 55.063 52.037 -0.079 0.000 0.671 108 A CB -0.933 18.007 19.000 -0.101 0.000 0.842 108 A HN 0.544 nan 8.150 nan 0.000 0.460 109 K N -0.752 119.610 120.400 -0.063 0.000 1.978 109 K HA -0.177 4.137 4.320 -0.009 0.000 0.214 109 K C 2.138 178.736 176.600 -0.002 0.000 1.049 109 K CA 1.317 57.593 56.287 -0.019 0.000 0.939 109 K CB -0.461 32.014 32.500 -0.042 0.000 0.721 109 K HN 0.412 nan 8.250 nan 0.000 0.441 110 R N 1.159 121.631 120.500 -0.046 0.000 2.227 110 R HA -0.301 4.033 4.340 -0.009 0.000 0.246 110 R C 2.536 178.866 176.300 0.050 0.000 1.119 110 R CA 1.952 58.044 56.100 -0.014 0.000 0.930 110 R CB -1.492 28.752 30.300 -0.094 0.000 0.912 110 R HN 0.404 nan 8.270 nan 0.000 0.435 111 A N 1.117 123.917 122.820 -0.033 0.000 1.877 111 A HA -0.332 3.982 4.320 -0.009 0.000 0.218 111 A C 2.115 179.801 177.584 0.170 0.000 1.301 111 A CA 2.177 54.218 52.037 0.007 0.000 0.699 111 A CB -1.095 17.912 19.000 0.013 0.000 0.844 111 A HN 0.567 nan 8.150 nan 0.000 0.464 112 E N -0.585 119.700 120.200 0.141 0.000 2.103 112 E HA -0.366 3.978 4.350 -0.009 0.000 0.229 112 E C 1.760 178.458 176.600 0.164 0.000 1.061 112 E CA 2.147 58.643 56.400 0.159 0.000 0.916 112 E CB -0.316 29.453 29.700 0.116 0.000 0.806 112 E HN 0.810 nan 8.360 nan 0.000 0.489 113 D N -0.538 119.935 120.400 0.123 0.000 2.178 113 D HA -0.230 4.404 4.640 -0.009 0.000 0.201 113 D C 1.973 178.347 176.300 0.123 0.000 0.980 113 D CA 1.403 55.461 54.000 0.096 0.000 0.842 113 D CB -0.694 40.139 40.800 0.056 0.000 0.948 113 D HN 0.449 nan 8.370 nan 0.000 0.472 114 Y N 1.161 121.478 120.300 0.028 0.000 2.145 114 Y HA -0.123 4.422 4.550 -0.009 0.000 0.286 114 Y C 2.281 178.212 175.900 0.052 0.000 1.145 114 Y CA 1.448 59.568 58.100 0.033 0.000 1.148 114 Y CB -0.705 37.773 38.460 0.030 0.000 0.981 114 Y HN 0.065 nan 8.280 nan 0.000 0.507 115 L N 0.966 122.459 121.223 0.449 0.000 2.010 115 L HA -0.375 3.960 4.340 -0.009 0.000 0.219 115 L C 2.429 179.322 176.870 0.037 0.000 1.077 115 L CA 2.649 57.674 54.840 0.309 0.000 0.773 115 L CB -0.570 41.653 42.059 0.273 0.000 0.892 115 L HN 0.378 nan 8.230 nan 0.000 0.436 116 R N -0.044 120.484 120.500 0.045 0.000 2.117 116 R HA -0.163 4.172 4.340 -0.009 0.000 0.243 116 R C 1.989 178.255 176.300 -0.057 0.000 1.143 116 R CA 1.421 57.524 56.100 0.005 0.000 0.968 116 R CB -0.556 29.758 30.300 0.023 0.000 0.863 116 R HN 0.535 nan 8.270 nan 0.000 0.444 117 A N 0.645 123.385 122.820 -0.134 0.000 2.252 117 A HA -0.045 4.269 4.320 -0.009 0.000 0.207 117 A C 1.950 179.404 177.584 -0.218 0.000 1.194 117 A CA 1.169 53.105 52.037 -0.169 0.000 0.809 117 A CB -0.445 18.448 19.000 -0.180 0.000 0.814 117 A HN 0.487 nan 8.150 nan 0.000 0.482 118 T N -5.068 109.356 114.554 -0.217 0.000 2.980 118 T HA 0.406 4.750 4.350 -0.009 0.000 0.239 118 T C 1.564 176.223 174.700 -0.069 0.000 1.011 118 T CA 1.496 63.499 62.100 -0.163 0.000 1.171 118 T CB -0.089 68.707 68.868 -0.121 0.000 0.873 118 T HN 1.456 nan 8.240 nan 0.000 0.431 119 G N 0.940 109.718 108.800 -0.036 0.000 2.255 119 G HA2 -0.175 3.779 3.960 -0.009 0.000 0.196 119 G HA3 -0.175 3.779 3.960 -0.009 0.000 0.196 119 G C 1.022 175.930 174.900 0.013 0.000 0.998 119 G CA 0.158 45.250 45.100 -0.012 0.000 0.656 119 G HN 0.549 nan 8.290 nan 0.000 0.490 120 I N 1.041 121.628 120.570 0.029 0.000 2.462 120 I HA 0.118 4.282 4.170 -0.009 0.000 0.259 120 I C 1.464 177.627 176.117 0.076 0.000 1.156 120 I CA 1.809 63.146 61.300 0.061 0.000 1.417 120 I CB -0.709 37.355 38.000 0.107 0.000 1.088 120 I HN 1.075 nan 8.210 nan 0.000 0.442 121 A N -0.411 122.451 122.820 0.070 0.000 2.343 121 A HA 0.211 4.526 4.320 -0.009 0.000 0.296 121 A C -0.030 177.587 177.584 0.054 0.000 1.020 121 A CA -0.372 51.704 52.037 0.065 0.000 0.579 121 A CB 0.103 19.155 19.000 0.088 0.000 1.441 121 A HN -0.029 nan 8.150 nan 0.000 0.552 122 D N -0.706 119.721 120.400 0.045 0.000 2.379 122 D HA 0.271 4.906 4.640 -0.009 0.000 0.218 122 D C -0.024 176.301 176.300 0.042 0.000 1.006 122 D CA 1.746 55.769 54.000 0.037 0.000 0.893 122 D CB 0.884 41.698 40.800 0.023 0.000 1.019 122 D HN 0.524 nan 8.370 nan 0.000 0.503 123 T N -0.203 114.374 114.554 0.038 0.000 2.993 123 T HA 0.363 4.708 4.350 -0.009 0.000 0.312 123 T C -1.701 173.006 174.700 0.012 0.000 1.115 123 T CA -0.451 61.670 62.100 0.035 0.000 1.027 123 T CB 1.897 70.782 68.868 0.029 0.000 1.116 123 T HN -0.266 nan 8.240 nan 0.000 0.464 124 V N 6.680 126.610 119.914 0.026 0.000 2.398 124 V HA 0.628 4.742 4.120 -0.009 0.000 0.286 124 V C -0.799 175.260 176.094 -0.059 0.000 1.026 124 V CA -0.696 61.576 62.300 -0.047 0.000 0.868 124 V CB 0.950 32.796 31.823 0.039 0.000 0.982 124 V HN 0.729 nan 8.190 nan 0.000 0.443 125 L N 6.806 127.909 121.223 -0.200 0.000 2.322 125 L HA 0.598 4.933 4.340 -0.009 0.000 0.279 125 L C -0.833 175.849 176.870 -0.313 0.000 1.036 125 L CA -0.244 54.533 54.840 -0.105 0.000 0.807 125 L CB 1.597 43.630 42.059 -0.043 0.000 1.226 125 L HN 0.574 nan 8.230 nan 0.000 0.433 126 F N 0.044 119.903 119.950 -0.150 0.000 2.547 126 F HA 0.592 5.113 4.527 -0.009 0.000 0.316 126 F C 0.433 176.121 175.800 -0.185 0.000 1.121 126 F CA -0.540 57.278 58.000 -0.303 0.000 0.911 126 F CB 2.435 40.995 39.000 -0.732 0.000 1.179 126 F HN 0.420 nan 8.300 nan 0.000 0.443 127 G N 4.546 113.397 108.800 0.086 0.000 3.171 127 G HA2 0.528 4.483 3.960 -0.009 0.000 0.305 127 G HA3 0.528 4.483 3.960 -0.009 0.000 0.305 127 G C -3.313 171.596 174.900 0.015 0.000 1.584 127 G CA -1.452 43.698 45.100 0.083 0.000 1.070 127 G HN 0.191 nan 8.290 nan 0.000 0.535 128 P HA 0.348 nan 4.420 nan 0.000 0.281 128 P C -0.554 176.706 177.300 -0.067 0.000 1.249 128 P CA -0.420 62.710 63.100 0.049 0.000 0.810 128 P CB 1.676 33.495 31.700 0.198 0.000 1.008 129 E N 2.451 122.602 120.200 -0.081 0.000 2.489 129 E HA 0.310 4.655 4.350 -0.009 0.000 0.232 129 E C -2.494 174.038 176.600 -0.114 0.000 0.990 129 E CA -2.034 54.288 56.400 -0.129 0.000 0.768 129 E CB 1.034 30.628 29.700 -0.177 0.000 1.270 129 E HN 0.353 nan 8.360 nan 0.000 0.423 130 P HA 0.163 nan 4.420 nan 0.000 0.297 130 P C -0.548 176.811 177.300 0.099 0.000 1.319 130 P CA -0.321 62.747 63.100 -0.053 0.000 0.810 130 P CB 1.302 32.864 31.700 -0.229 0.000 0.947 131 E N 3.162 123.434 120.200 0.121 0.000 2.232 131 E HA 0.694 5.039 4.350 -0.009 0.000 0.265 131 E C -0.317 176.331 176.600 0.080 0.000 1.001 131 E CA -0.666 55.716 56.400 -0.030 0.000 0.870 131 E CB 1.312 30.925 29.700 -0.146 0.000 1.175 131 E HN 0.485 nan 8.360 nan 0.000 0.407 132 F N -1.751 118.102 119.950 -0.161 0.000 2.711 132 F HA 0.646 5.167 4.527 -0.010 0.000 0.313 132 F C -1.526 174.043 175.800 -0.384 0.000 1.141 132 F CA -1.385 56.368 58.000 -0.410 0.000 0.941 132 F CB 1.065 39.491 39.000 -0.956 0.000 1.349 132 F HN 0.264 nan 8.300 nan 0.000 0.464 133 F N 1.580 121.391 119.950 -0.231 0.000 2.508 133 F HA 0.684 5.206 4.527 -0.009 0.000 0.325 133 F C -0.901 174.608 175.800 -0.484 0.000 1.090 133 F CA -0.899 56.835 58.000 -0.443 0.000 0.945 133 F CB 2.056 40.701 39.000 -0.592 0.000 1.156 133 F HN 0.380 nan 8.300 nan 0.000 0.463 134 L N 5.614 126.680 121.223 -0.260 0.000 2.384 134 L HA 0.482 4.816 4.340 -0.009 0.000 0.261 134 L C -1.316 175.512 176.870 -0.070 0.000 1.024 134 L CA -0.450 54.302 54.840 -0.147 0.000 0.899 134 L CB -0.211 41.836 42.059 -0.019 0.000 1.243 134 L HN 0.319 nan 8.230 nan 0.000 0.449 135 F N -0.051 120.010 119.950 0.186 0.000 2.598 135 F HA 0.558 5.080 4.527 -0.009 0.000 0.327 135 F C 1.104 176.985 175.800 0.136 0.000 1.057 135 F CA -1.027 57.078 58.000 0.175 0.000 0.957 135 F CB 0.618 39.743 39.000 0.208 0.000 1.278 135 F HN 0.096 nan 8.300 nan 0.000 0.484 136 D N -0.456 120.166 120.400 0.371 0.000 2.110 136 D HA -0.038 4.597 4.640 -0.009 0.000 0.202 136 D C -0.260 176.157 176.300 0.195 0.000 0.975 136 D CA 1.748 55.887 54.000 0.232 0.000 0.839 136 D CB 0.021 40.934 40.800 0.189 0.000 0.996 136 D HN 0.512 nan 8.370 nan 0.000 0.464 137 D N -0.695 119.821 120.400 0.192 0.000 2.787 137 D HA 0.329 4.963 4.640 -0.009 0.000 0.246 137 D C -1.521 174.851 176.300 0.121 0.000 1.150 137 D CA -0.552 53.528 54.000 0.132 0.000 0.864 137 D CB 1.621 42.478 40.800 0.095 0.000 1.481 137 D HN -0.246 nan 8.370 nan 0.000 0.509 138 I N 3.867 124.513 120.570 0.127 0.000 2.503 138 I HA 0.382 4.547 4.170 -0.009 0.000 0.282 138 I C -1.079 175.108 176.117 0.117 0.000 1.059 138 I CA -0.415 60.970 61.300 0.141 0.000 1.081 138 I CB 0.842 38.989 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.183 127.743 120.500 0.100 0.000 2.562 139 R HA 0.820 5.155 4.340 -0.009 0.000 0.298 139 R C -1.196 175.170 176.300 0.110 0.000 0.961 139 R CA -0.464 55.646 56.100 0.015 0.000 0.881 139 R CB 2.245 32.575 30.300 0.049 0.000 1.159 139 R HN 0.498 nan 8.270 nan 0.000 0.450 140 F N -1.483 118.402 119.950 -0.109 0.000 2.807 140 F HA 0.821 5.343 4.527 -0.008 0.000 0.316 140 F C -0.712 174.813 175.800 -0.458 0.000 1.162 140 F CA -0.859 56.860 58.000 -0.468 0.000 0.910 140 F CB 1.277 40.104 39.000 -0.289 0.000 1.314 140 F HN 0.680 nan 8.300 nan 0.000 0.454 141 G N -0.074 108.513 108.800 -0.354 0.000 2.356 141 G HA2 0.803 4.758 3.960 -0.009 0.000 0.294 141 G HA3 0.803 4.758 3.960 -0.009 0.000 0.294 141 G C -2.424 172.446 174.900 -0.051 0.000 1.423 141 G CA -0.294 44.742 45.100 -0.107 0.000 0.806 141 G HN 1.937 nan 8.290 nan 0.000 0.527 142 A N -0.689 122.154 122.820 0.039 0.000 2.589 142 A HA 1.038 5.352 4.320 -0.009 0.000 0.296 142 A C -0.373 177.245 177.584 0.058 0.000 1.062 142 A CA 0.231 52.301 52.037 0.055 0.000 0.686 142 A CB 1.505 20.526 19.000 0.035 0.000 1.282 142 A HN 2.510 nan 8.150 nan 0.000 0.404 143 S N 1.365 117.103 115.700 0.063 0.000 2.551 143 S HA 0.413 4.877 4.470 -0.009 0.000 0.325 143 S C 0.400 175.031 174.600 0.052 0.000 0.963 143 S CA 0.147 58.378 58.200 0.051 0.000 0.876 143 S CB -0.533 62.694 63.200 0.045 0.000 1.132 143 S HN 2.465 nan 8.310 nan 0.000 0.458 144 I N 1.932 122.532 120.570 0.049 0.000 4.298 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.099 144 I C 2.047 178.199 176.117 0.058 0.000 0.613 144 I CA 3.032 64.363 61.300 0.050 0.000 0.931 144 I CB -1.113 36.909 38.000 0.037 0.000 0.821 144 I HN 1.166 nan 8.210 nan 0.000 0.202 145 S N 0.283 116.010 115.700 0.044 0.000 2.453 145 S HA 0.289 4.753 4.470 -0.009 0.000 0.231 145 S C 0.738 175.354 174.600 0.027 0.000 1.005 145 S CA 1.196 59.414 58.200 0.031 0.000 0.949 145 S CB -0.239 62.969 63.200 0.015 0.000 0.774 145 S HN 1.210 nan 8.310 nan 0.000 0.510 146 G N -0.833 107.999 108.800 0.052 0.000 2.428 146 G HA2 0.509 4.464 3.960 -0.009 0.000 0.304 146 G HA3 0.509 4.464 3.960 -0.009 0.000 0.304 146 G C -1.501 173.463 174.900 0.108 0.000 1.303 146 G CA -0.104 45.034 45.100 0.064 0.000 0.825 146 G HN 1.081 nan 8.290 nan 0.000 0.484 147 S N -0.713 115.070 115.700 0.138 0.000 2.578 147 S HA 0.858 5.322 4.470 -0.009 0.000 0.272 147 S C -0.978 173.747 174.600 0.208 0.000 1.145 147 S CA -0.179 58.103 58.200 0.137 0.000 0.835 147 S CB 2.056 65.298 63.200 0.071 0.000 1.104 147 S HN 2.415 nan 8.310 nan 0.000 0.458 148 H N -1.564 117.519 119.070 0.021 0.000 2.866 148 H HA 0.699 5.250 4.556 -0.008 0.000 0.259 148 H C -2.280 173.081 175.328 0.055 0.000 1.442 148 H CA -0.455 55.597 56.048 0.007 0.000 1.156 148 H CB 0.535 30.298 29.762 0.001 0.000 1.785 148 H HN 1.535 nan 8.280 nan 0.000 0.456 149 V N 0.230 120.209 119.914 0.108 0.000 3.036 149 V HA 0.730 4.845 4.120 -0.009 0.000 0.288 149 V C -1.674 174.488 176.094 0.113 0.000 1.407 149 V CA 0.244 62.596 62.300 0.087 0.000 0.983 149 V CB 1.429 33.230 31.823 -0.038 0.000 1.128 149 V HN 1.552 nan 8.190 nan 0.000 0.439 150 A N 6.072 128.954 122.820 0.104 0.000 2.449 150 A HA 0.965 5.279 4.320 -0.009 0.000 0.302 150 A C -1.454 176.092 177.584 -0.063 0.000 1.048 150 A CA -0.562 51.470 52.037 -0.009 0.000 0.708 150 A CB 1.773 20.784 19.000 0.020 0.000 1.274 150 A HN 1.025 nan 8.150 nan 0.000 0.410 151 I N 1.059 121.526 120.570 -0.172 0.000 2.545 151 I HA 0.560 4.725 4.170 -0.009 0.000 0.292 151 I C -0.929 175.191 176.117 0.005 0.000 1.040 151 I CA -0.083 61.054 61.300 -0.271 0.000 1.068 151 I CB 2.449 40.102 38.000 -0.578 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.173 124.628 120.400 0.091 0.000 2.655 152 D HA 0.496 5.130 4.640 -0.009 0.000 0.229 152 D C -2.044 174.415 176.300 0.266 0.000 1.229 152 D CA -0.278 53.942 54.000 0.365 0.000 0.807 152 D CB 2.002 42.999 40.800 0.329 0.000 1.514 152 D HN 0.524 nan 8.370 nan 0.000 0.444 153 D N 3.068 123.588 120.400 0.199 0.000 2.414 153 D HA 0.098 4.732 4.640 -0.009 0.000 0.187 153 D C -0.784 175.535 176.300 0.032 0.000 1.255 153 D CA -0.417 53.689 54.000 0.176 0.000 0.825 153 D CB 0.625 41.615 40.800 0.318 0.000 1.912 153 D HN 0.535 nan 8.370 nan 0.000 0.530 154 I N 2.638 123.248 120.570 0.067 0.000 3.045 154 I HA 0.081 4.245 4.170 -0.009 0.000 0.306 154 I C 0.923 176.991 176.117 -0.081 0.000 1.232 154 I CA 0.986 62.278 61.300 -0.015 0.000 1.415 154 I CB -0.418 37.549 38.000 -0.056 0.000 1.364 154 I HN 0.632 nan 8.210 nan 0.000 0.538 155 E N 4.156 124.252 120.200 -0.173 0.000 6.028 155 E HA 0.237 4.581 4.350 -0.009 0.000 0.553 155 E C -0.196 176.155 176.600 -0.414 0.000 1.836 155 E CA 0.028 56.324 56.400 -0.172 0.000 3.049 155 E CB -0.919 28.751 29.700 -0.050 0.000 0.782 155 E HN 1.383 nan 8.360 nan 0.000 0.263 156 G N 0.510 109.088 108.800 -0.371 0.000 2.880 156 G HA2 0.068 4.022 3.960 -0.009 0.000 0.220 156 G HA3 0.068 4.022 3.960 -0.009 0.000 0.220 156 G C 0.820 175.271 174.900 -0.747 0.000 0.486 156 G CA 0.945 45.524 45.100 -0.867 0.000 0.914 156 G HN 1.362 nan 8.290 nan 0.000 0.427 157 A N 4.890 127.561 122.820 -0.248 0.000 1.870 157 A HA -0.155 4.159 4.320 -0.009 0.000 0.219 157 A C 2.262 179.824 177.584 -0.038 0.000 1.286 157 A CA 3.548 55.555 52.037 -0.050 0.000 0.682 157 A CB -1.430 17.644 19.000 0.123 0.000 0.844 157 A HN 2.339 nan 8.150 nan 0.000 0.460 158 W N -0.085 121.241 121.300 0.044 0.000 2.122 158 W HA -0.389 4.264 4.660 -0.012 0.000 0.345 158 W C 1.164 177.715 176.519 0.054 0.000 1.467 158 W CA 1.969 59.337 57.345 0.038 0.000 1.565 158 W CB -1.553 27.924 29.460 0.027 0.000 1.044 158 W HN 0.395 nan 8.180 nan 0.000 0.484 159 N N 0.914 119.548 118.700 -0.110 0.000 2.519 159 N HA -0.145 4.590 4.740 -0.009 0.000 0.186 159 N C 1.999 177.565 175.510 0.095 0.000 1.062 159 N CA 1.922 54.974 53.050 0.003 0.000 0.910 159 N CB -0.351 38.095 38.487 -0.068 0.000 0.958 159 N HN 0.541 nan 8.380 nan 0.000 0.445 160 S N 0.099 115.828 115.700 0.048 0.000 2.363 160 S HA -0.264 4.200 4.470 -0.009 0.000 0.218 160 S C 2.155 176.802 174.600 0.079 0.000 1.035 160 S CA 1.563 59.788 58.200 0.041 0.000 1.043 160 S CB -1.208 62.002 63.200 0.017 0.000 0.986 160 S HN 0.428 nan 8.310 nan 0.000 0.423 161 S N 2.167 117.912 115.700 0.074 0.000 2.399 161 S HA -0.163 4.301 4.470 -0.009 0.000 0.235 161 S C 0.989 175.636 174.600 0.079 0.000 1.063 161 S CA 1.512 59.753 58.200 0.067 0.000 1.070 161 S CB -2.190 61.050 63.200 0.068 0.000 0.904 161 S HN 0.669 nan 8.310 nan 0.000 0.456 162 T N 2.974 117.590 114.554 0.105 0.000 2.905 162 T HA 0.216 4.560 4.350 -0.009 0.000 0.299 162 T C -0.071 174.696 174.700 0.112 0.000 1.024 162 T CA 0.032 62.167 62.100 0.058 0.000 1.151 162 T CB 0.366 69.234 68.868 0.000 0.000 0.987 162 T HN 0.505 nan 8.240 nan 0.000 0.535 163 K N 1.719 122.108 120.400 -0.019 0.000 2.174 163 K HA 0.316 4.631 4.320 -0.009 0.000 0.275 163 K C -0.605 175.971 176.600 -0.039 0.000 1.015 163 K CA -0.069 56.237 56.287 0.031 0.000 0.933 163 K CB 0.431 32.915 32.500 -0.027 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.525 121.823 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.657 4.550 -0.006 0.000 0.244 164 Y C 0.855 176.753 175.900 -0.002 0.000 1.017 164 Y CA 0.880 58.979 58.100 -0.002 0.000 1.389 164 Y CB 0.474 38.931 38.460 -0.005 0.000 1.477 164 Y HN 0.838 nan 8.280 nan 0.000 0.466 165 E N -2.520 117.776 120.200 0.159 0.000 3.112 165 E HA -0.109 4.235 4.350 -0.009 0.000 0.142 165 E C 1.646 178.286 176.600 0.068 0.000 0.663 165 E CA 1.090 57.539 56.400 0.082 0.000 2.917 165 E CB -1.746 27.990 29.700 0.060 0.000 1.914 165 E HN 0.282 nan 8.360 nan 0.000 0.778 166 G N 1.898 110.741 108.800 0.072 0.000 2.498 166 G HA2 0.345 4.299 3.960 -0.009 0.000 0.219 166 G HA3 0.345 4.299 3.960 -0.009 0.000 0.219 166 G C 1.192 176.105 174.900 0.023 0.000 1.119 166 G CA 1.490 46.610 45.100 0.034 0.000 0.766 166 G HN 1.308 nan 8.290 nan 0.000 0.552 167 G N -0.232 108.605 108.800 0.061 0.000 2.999 167 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.686 167 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.686 167 G C 0.646 175.541 174.900 -0.010 0.000 1.551 167 G CA 0.287 45.432 45.100 0.076 0.000 1.126 167 G HN 0.403 nan 8.290 nan 0.000 0.603 168 N N 1.210 119.916 118.700 0.008 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.666 177.055 175.510 -0.202 0.000 0.436 168 N CA 3.255 56.245 53.050 -0.099 0.000 0.787 168 N CB -0.254 38.230 38.487 -0.005 0.000 0.665 168 N HN 1.169 nan 8.380 nan 0.000 1.384 169 K N -3.586 116.724 120.400 -0.150 0.000 3.547 169 K HA -0.189 4.126 4.320 -0.009 0.000 0.309 169 K C 0.947 177.370 176.600 -0.294 0.000 1.324 169 K CA 1.326 57.510 56.287 -0.171 0.000 0.988 169 K CB -2.347 30.079 32.500 -0.124 0.000 1.261 169 K HN 0.648 nan 8.250 nan 0.000 0.444 170 G N 2.079 110.710 108.800 -0.282 0.000 2.400 170 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G C 0.260 174.965 174.900 -0.324 0.000 0.964 170 G CA 1.512 46.438 45.100 -0.290 0.000 0.703 170 G HN 0.684 nan 8.290 nan 0.000 0.528 171 H N 0.566 119.594 119.070 -0.070 0.000 2.723 171 H HA 0.471 5.022 4.556 -0.009 0.000 0.294 171 H C 1.011 176.294 175.328 -0.074 0.000 1.079 171 H CA 0.404 56.416 56.048 -0.061 0.000 1.411 171 H CB 0.630 30.362 29.762 -0.050 0.000 1.439 171 H HN 0.613 nan 8.280 nan 0.000 0.474 172 R N 2.927 123.436 120.500 0.015 0.000 2.712 172 R HA 0.336 4.670 4.340 -0.009 0.000 0.272 172 R C -3.635 172.636 176.300 -0.048 0.000 1.032 172 R CA -1.757 54.321 56.100 -0.037 0.000 0.874 172 R CB 0.769 31.023 30.300 -0.077 0.000 1.256 172 R HN 0.292 nan 8.270 nan 0.000 0.468 173 P HA 0.290 nan 4.420 nan 0.000 0.297 173 P C -0.179 177.094 177.300 -0.045 0.000 1.342 173 P CA -0.211 62.843 63.100 -0.077 0.000 0.801 173 P CB 1.422 33.032 31.700 -0.151 0.000 0.920 174 G N 4.245 113.031 108.800 -0.023 0.000 2.394 174 G HA2 0.427 4.382 3.960 -0.009 0.000 0.298 174 G HA3 0.427 4.382 3.960 -0.009 0.000 0.298 174 G C 0.179 175.094 174.900 0.024 0.000 1.087 174 G CA -0.328 44.776 45.100 0.007 0.000 1.035 174 G HN 0.503 nan 8.290 nan 0.000 0.420 175 V N 0.540 120.493 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.017 177.128 176.094 0.028 0.000 1.698 175 V CA 0.732 63.077 62.300 0.076 0.000 2.193 175 V CB -0.731 31.131 31.823 0.064 0.000 2.150 175 V HN 1.172 nan 8.190 nan 0.000 0.522 176 K N 1.159 121.569 120.400 0.017 0.000 2.007 176 K HA 0.167 4.481 4.320 -0.009 0.000 0.229 176 K C 0.774 177.331 176.600 -0.071 0.000 1.282 176 K CA 0.986 57.249 56.287 -0.040 0.000 1.456 176 K CB -1.547 30.932 32.500 -0.036 0.000 0.818 176 K HN 1.609 nan 8.250 nan 0.000 0.433 177 G N 0.935 109.683 108.800 -0.086 0.000 5.068 177 G HA2 0.153 4.107 3.960 -0.009 0.000 0.218 177 G HA3 0.153 4.107 3.960 -0.009 0.000 0.218 177 G C 0.055 174.894 174.900 -0.101 0.000 0.891 177 G CA -0.309 44.742 45.100 -0.081 0.000 0.776 177 G HN 0.522 nan 8.290 nan 0.000 0.284 178 G N 0.485 109.203 108.800 -0.136 0.000 2.663 178 G HA2 0.437 4.391 3.960 -0.009 0.000 0.320 178 G HA3 0.437 4.391 3.960 -0.009 0.000 0.320 178 G C -0.859 174.029 174.900 -0.021 0.000 0.937 178 G CA -0.341 44.644 45.100 -0.192 0.000 1.332 178 G HN 0.133 nan 8.290 nan 0.000 0.461 179 Y N 3.248 123.329 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.377 175.998 175.900 -0.464 0.000 0.967 179 Y CA -2.464 55.280 58.100 -0.593 0.000 1.121 179 Y CB -0.538 37.583 38.460 -0.564 0.000 1.149 179 Y HN 0.603 nan 8.280 nan 0.000 0.641 180 F N -1.164 118.827 119.950 0.068 0.000 3.048 180 F HA -0.257 4.264 4.527 -0.009 0.000 0.287 180 F C -1.988 173.787 175.800 -0.042 0.000 0.796 180 F CA -0.665 57.313 58.000 -0.037 0.000 1.111 180 F CB -2.399 36.471 39.000 -0.216 0.000 1.320 180 F HN 0.193 nan 8.300 nan 0.000 0.430 181 P HA 0.345 nan 4.420 nan 0.000 0.271 181 P C 0.183 177.496 177.300 0.021 0.000 1.216 181 P CA -0.093 63.022 63.100 0.026 0.000 0.771 181 P CB 1.176 32.865 31.700 -0.018 0.000 0.864 182 V N 2.699 122.624 119.914 0.018 0.000 2.763 182 V HA 0.067 4.181 4.120 -0.009 0.000 0.306 182 V C -1.484 174.602 176.094 -0.013 0.000 1.059 182 V CA -0.786 61.521 62.300 0.011 0.000 1.138 182 V CB -0.677 31.147 31.823 0.002 0.000 0.940 182 V HN 0.469 nan 8.190 nan 0.000 0.489 183 P HA -0.316 nan 4.420 nan 0.000 0.236 183 P C -1.287 175.998 177.300 -0.026 0.000 0.763 183 P CA 3.450 66.548 63.100 -0.003 0.000 1.069 183 P CB -1.803 29.905 31.700 0.012 0.000 0.743 184 P HA -0.225 nan 4.420 nan 0.000 0.233 184 P C 1.390 178.686 177.300 -0.006 0.000 1.141 184 P CA 2.311 65.367 63.100 -0.072 0.000 0.951 184 P CB -0.909 30.649 31.700 -0.235 0.000 0.778 185 V N -0.698 119.205 119.914 -0.018 0.000 2.809 185 V HA -0.058 4.056 4.120 -0.009 0.000 0.256 185 V C 1.351 177.419 176.094 -0.043 0.000 1.080 185 V CA 1.253 63.546 62.300 -0.012 0.000 1.102 185 V CB -1.069 30.730 31.823 -0.039 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.561 120.950 120.400 -0.019 0.000 2.485 186 D HA 0.165 4.800 4.640 -0.009 0.000 0.221 186 D C 1.555 177.893 176.300 0.064 0.000 1.112 186 D CA 0.704 54.716 54.000 0.020 0.000 0.911 186 D CB 1.215 42.047 40.800 0.054 0.000 1.019 186 D HN 0.331 nan 8.370 nan 0.000 0.516 187 S N 3.027 118.773 115.700 0.076 0.000 2.574 187 S HA -0.257 4.207 4.470 -0.009 0.000 0.307 187 S C 0.843 175.486 174.600 0.073 0.000 1.244 187 S CA 1.205 59.450 58.200 0.074 0.000 1.144 187 S CB -0.501 62.756 63.200 0.094 0.000 1.130 187 S HN 1.271 nan 8.310 nan 0.000 0.444 188 A N -1.684 121.187 122.820 0.084 0.000 2.447 188 A HA 0.369 4.684 4.320 -0.009 0.000 0.348 188 A C 0.219 177.824 177.584 0.035 0.000 0.760 188 A CA 0.088 52.168 52.037 0.073 0.000 0.569 188 A CB -0.567 18.485 19.000 0.088 0.000 1.592 188 A HN 0.185 nan 8.150 nan 0.000 0.368 189 Q N -0.129 119.689 119.800 0.031 0.000 1.879 189 Q HA -0.116 4.218 4.340 -0.009 0.000 0.214 189 Q C 1.241 177.228 176.000 -0.022 0.000 0.973 189 Q CA 1.914 57.713 55.803 -0.007 0.000 0.856 189 Q CB -0.208 28.586 28.738 0.093 0.000 0.907 189 Q HN 0.918 nan 8.270 nan 0.000 0.436 190 D N 0.836 121.281 120.400 0.075 0.000 3.111 190 D HA -0.281 4.353 4.640 -0.009 0.000 0.190 190 D C 1.648 177.963 176.300 0.024 0.000 1.141 190 D CA 2.257 56.336 54.000 0.131 0.000 0.888 190 D CB -0.737 40.190 40.800 0.210 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.341 120.871 120.570 -0.068 0.000 2.163 191 I HA -0.234 3.930 4.170 -0.009 0.000 0.243 191 I C 2.380 178.270 176.117 -0.378 0.000 1.085 191 I CA 1.436 62.456 61.300 -0.467 0.000 1.347 191 I CB -0.564 37.205 38.000 -0.384 0.000 1.044 191 I HN 0.007 nan 8.210 nan 0.000 0.408 192 R N 0.756 121.073 120.500 -0.305 0.000 2.078 192 R HA -0.055 4.280 4.340 -0.009 0.000 0.224 192 R C 2.425 178.587 176.300 -0.230 0.000 1.149 192 R CA 1.650 57.512 56.100 -0.397 0.000 0.916 192 R CB -1.093 28.683 30.300 -0.874 0.000 0.821 192 R HN 0.277 nan 8.270 nan 0.000 0.434 193 S N 1.293 116.921 115.700 -0.120 0.000 2.426 193 S HA -0.331 4.134 4.470 -0.009 0.000 0.259 193 S C 1.886 176.519 174.600 0.054 0.000 1.096 193 S CA 2.205 60.516 58.200 0.185 0.000 1.219 193 S CB -0.535 62.779 63.200 0.190 0.000 1.124 193 S HN 0.433 nan 8.310 nan 0.000 0.436 194 E N 0.988 121.172 120.200 -0.026 0.000 2.065 194 E HA -0.203 4.142 4.350 -0.009 0.000 0.201 194 E C 2.064 178.601 176.600 -0.106 0.000 1.016 194 E CA 1.781 58.143 56.400 -0.064 0.000 0.818 194 E CB -0.348 29.255 29.700 -0.162 0.000 0.749 194 E HN 0.582 nan 8.360 nan 0.000 0.453 195 M N -0.325 119.166 119.600 -0.181 0.000 2.195 195 M HA -0.235 4.240 4.480 -0.009 0.000 0.260 195 M C 2.428 178.671 176.300 -0.095 0.000 1.066 195 M CA 1.363 56.552 55.300 -0.184 0.000 1.089 195 M CB -0.471 31.983 32.600 -0.243 0.000 1.377 195 M HN 0.344 nan 8.290 nan 0.000 0.411 196 C N 0.516 119.805 119.300 -0.019 0.000 2.496 196 C HA -0.120 4.335 4.460 -0.009 0.000 0.281 196 C C 2.639 177.637 174.990 0.015 0.000 1.250 196 C CA 0.478 59.515 59.018 0.032 0.000 1.717 196 C CB -1.226 26.577 27.740 0.105 0.000 2.082 196 C HN 0.533 nan 8.230 nan 0.000 0.472 197 L N 1.128 122.363 121.223 0.020 0.000 2.026 197 L HA -0.282 4.053 4.340 -0.009 0.000 0.231 197 L C 2.539 179.413 176.870 0.006 0.000 1.095 197 L CA 1.961 56.811 54.840 0.017 0.000 0.810 197 L CB -1.351 40.722 42.059 0.024 0.000 0.909 197 L HN 0.267 nan 8.230 nan 0.000 0.444 198 V N -1.025 118.883 119.914 -0.010 0.000 2.407 198 V HA -0.331 3.784 4.120 -0.009 0.000 0.248 198 V C 2.468 178.559 176.094 -0.006 0.000 1.055 198 V CA 2.049 64.343 62.300 -0.010 0.000 1.049 198 V CB -0.529 31.278 31.823 -0.028 0.000 0.662 198 V HN 0.389 nan 8.190 nan 0.000 0.455 199 M N -0.324 119.263 119.600 -0.021 0.000 2.073 199 M HA -0.251 4.223 4.480 -0.009 0.000 0.258 199 M C 2.372 178.683 176.300 0.017 0.000 1.070 199 M CA 2.187 57.483 55.300 -0.008 0.000 1.103 199 M CB -0.475 32.114 32.600 -0.018 0.000 1.321 199 M HN 0.412 nan 8.290 nan 0.000 0.405 200 E N -0.348 119.864 120.200 0.019 0.000 2.031 200 E HA -0.298 4.047 4.350 -0.009 0.000 0.193 200 E C 1.913 178.523 176.600 0.017 0.000 0.994 200 E CA 1.584 57.996 56.400 0.020 0.000 0.800 200 E CB -0.403 29.310 29.700 0.020 0.000 0.752 200 E HN 0.563 nan 8.360 nan 0.000 0.447 201 Q N 0.865 120.674 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.062 4.340 -0.009 0.000 0.211 201 Q C 2.165 178.172 176.000 0.011 0.000 1.002 201 Q CA 2.208 58.018 55.803 0.012 0.000 0.868 201 Q CB -0.207 28.537 28.738 0.010 0.000 0.931 201 Q HN 0.194 nan 8.270 nan 0.000 0.414 202 M N -1.387 118.223 119.600 0.017 0.000 2.358 202 M HA -0.011 4.464 4.480 -0.009 0.000 0.264 202 M C 0.890 177.202 176.300 0.020 0.000 1.064 202 M CA 1.753 57.066 55.300 0.022 0.000 1.093 202 M CB 0.347 32.971 32.600 0.040 0.000 1.401 202 M HN 0.545 nan 8.290 nan 0.000 0.440 203 G N -0.698 108.113 108.800 0.019 0.000 2.183 203 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G C -0.229 174.679 174.900 0.013 0.000 1.008 203 G CA -0.005 45.104 45.100 0.015 0.000 0.677 203 G HN 0.422 nan 8.290 nan 0.000 0.498 204 L N -0.244 120.993 121.223 0.023 0.000 2.448 204 L HA 0.891 5.225 4.340 -0.009 0.000 0.258 204 L C 0.580 177.462 176.870 0.019 0.000 1.104 204 L CA -1.510 53.345 54.840 0.025 0.000 0.800 204 L CB 1.051 43.146 42.059 0.059 0.000 1.241 204 L HN -0.113 nan 8.230 nan 0.000 0.472 205 V N 1.190 121.112 119.914 0.012 0.000 2.409 205 V HA 0.388 4.502 4.120 -0.009 0.000 0.291 205 V C -0.106 176.015 176.094 0.045 0.000 1.020 205 V CA -0.634 61.674 62.300 0.014 0.000 0.848 205 V CB 1.855 33.668 31.823 -0.016 0.000 0.990 205 V HN 0.473 nan 8.190 nan 0.000 0.430 206 V N 4.875 124.820 119.914 0.052 0.000 2.607 206 V HA 0.339 4.453 4.120 -0.009 0.000 0.289 206 V C 0.851 176.981 176.094 0.060 0.000 1.053 206 V CA -0.107 62.237 62.300 0.074 0.000 0.996 206 V CB 1.599 33.466 31.823 0.073 0.000 0.995 206 V HN 0.981 nan 8.190 nan 0.000 0.476 207 E N 2.373 122.618 120.200 0.075 0.000 2.514 207 E HA 0.556 4.900 4.350 -0.009 0.000 0.215 207 E C 0.112 176.734 176.600 0.037 0.000 0.946 207 E CA 0.566 57.001 56.400 0.058 0.000 1.038 207 E CB 1.391 31.137 29.700 0.077 0.000 1.069 207 E HN 0.819 nan 8.360 nan 0.000 0.503 208 A N 1.272 124.122 122.820 0.050 0.000 2.624 208 A HA 0.315 4.630 4.320 -0.009 0.000 0.303 208 A C -1.689 175.981 177.584 0.143 0.000 0.885 208 A CA -0.918 51.130 52.037 0.018 0.000 0.639 208 A CB 0.039 19.046 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.044 119.185 119.070 0.119 0.000 2.928 209 H HA 1.010 5.561 4.556 -0.009 0.000 0.371 209 H C -0.618 174.807 175.328 0.162 0.000 1.186 209 H CA -0.136 55.962 56.048 0.083 0.000 1.134 209 H CB 1.130 30.913 29.762 0.036 0.000 1.824 209 H HN 2.042 nan 8.280 nan 0.000 0.554 210 H N -2.167 117.117 119.070 0.356 0.000 2.864 210 H HA 0.245 4.796 4.556 -0.009 0.000 0.265 210 H C -1.651 173.776 175.328 0.164 0.000 1.452 210 H CA -0.995 55.242 56.048 0.316 0.000 1.153 210 H CB 0.409 30.343 29.762 0.287 0.000 1.792 210 H HN 0.868 nan 8.280 nan 0.000 0.472 211 H N 1.220 120.463 119.070 0.289 0.000 2.646 211 H HA 0.226 4.777 4.556 -0.010 0.000 0.325 211 H C -0.056 175.441 175.328 0.283 0.000 1.075 211 H CA 0.044 56.159 56.048 0.111 0.000 1.421 211 H CB 1.068 30.911 29.762 0.136 0.000 1.461 211 H HN 0.623 nan 8.280 nan 0.000 0.525 212 E N 2.705 122.890 120.200 -0.026 0.000 4.367 212 E HA 0.073 4.418 4.350 -0.009 0.000 0.345 212 E C 0.274 176.845 176.600 -0.050 0.000 1.312 212 E CA -0.319 56.126 56.400 0.075 0.000 2.005 212 E CB 0.611 30.212 29.700 -0.166 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.095 119.609 119.914 -0.350 0.000 3.023 213 V HA 0.495 4.610 4.120 -0.009 0.000 0.384 213 V C -0.050 175.941 176.094 -0.171 0.000 1.289 213 V CA -0.401 61.654 62.300 -0.409 0.000 1.383 213 V CB -0.306 31.115 31.823 -0.671 0.000 1.388 213 V HN 0.438 nan 8.190 nan 0.000 0.551 214 A N -0.158 122.624 122.820 -0.064 0.000 2.357 214 A HA 0.598 4.912 4.320 -0.009 0.000 0.295 214 A C 1.204 178.889 177.584 0.168 0.000 1.121 214 A CA 0.298 52.368 52.037 0.056 0.000 0.742 214 A CB 1.047 20.107 19.000 0.099 0.000 1.181 214 A HN 0.500 nan 8.150 nan 0.000 0.454 215 T N 0.846 115.492 114.554 0.153 0.000 2.850 215 T HA -0.355 3.989 4.350 -0.009 0.000 0.232 215 T C 1.086 175.863 174.700 0.128 0.000 1.186 215 T CA 2.503 64.684 62.100 0.135 0.000 1.104 215 T CB -0.637 68.380 68.868 0.248 0.000 0.792 215 T HN 1.991 nan 8.240 nan 0.000 0.505 216 A N 1.134 124.146 122.820 0.320 0.000 2.938 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.344 216 A C 1.142 178.994 177.584 0.447 0.000 1.142 216 A CA 0.202 52.431 52.037 0.320 0.000 0.841 216 A CB -0.185 18.980 19.000 0.275 0.000 1.083 216 A HN 1.771 nan 8.150 nan 0.000 0.479 217 G N 0.525 109.438 108.800 0.188 0.000 2.248 217 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.263 217 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.263 217 G C -0.009 174.601 174.900 -0.483 0.000 1.082 217 G CA 0.069 45.141 45.100 -0.046 0.000 0.863 217 G HN 0.742 nan 8.290 nan 0.000 0.495 218 Q N -0.093 119.222 119.800 -0.808 0.000 2.307 218 Q HA 0.346 4.680 4.340 -0.009 0.000 0.259 218 Q C 0.116 175.482 176.000 -1.057 0.000 0.998 218 Q CA 0.177 55.270 55.803 -1.183 0.000 0.923 218 Q CB 0.343 28.429 28.738 -1.087 0.000 1.196 218 Q HN 0.624 nan 8.270 nan 0.000 0.416 219 N N 2.319 120.347 118.700 -1.120 0.000 2.238 219 N HA 0.332 5.067 4.740 -0.009 0.000 0.302 219 N C -1.499 173.196 175.510 -1.358 0.000 1.072 219 N CA -0.605 51.759 53.050 -1.144 0.000 0.792 219 N CB 2.079 40.021 38.487 -0.908 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.413 121.092 120.200 -0.868 0.000 2.292 220 E HA 0.528 4.872 4.350 -0.009 0.000 0.272 220 E C -1.764 174.682 176.600 -0.257 0.000 0.881 220 E CA -0.740 55.327 56.400 -0.555 0.000 0.754 220 E CB 1.575 30.976 29.700 -0.499 0.000 1.201 220 E HN 0.221 nan 8.360 nan 0.000 0.425 221 V N 2.409 122.401 119.914 0.129 0.000 2.531 221 V HA 0.719 4.834 4.120 -0.009 0.000 0.301 221 V C -0.268 176.026 176.094 0.334 0.000 1.034 221 V CA -0.763 61.706 62.300 0.281 0.000 0.865 221 V CB 1.315 33.339 31.823 0.334 0.000 0.995 221 V HN 0.780 nan 8.190 nan 0.000 0.424 222 A N 3.208 126.164 122.820 0.226 0.000 2.312 222 A HA 0.916 5.230 4.320 -0.009 0.000 0.328 222 A C -0.047 177.632 177.584 0.158 0.000 1.158 222 A CA -0.472 51.660 52.037 0.159 0.000 0.821 222 A CB 1.274 20.348 19.000 0.122 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.654 116.275 114.554 0.112 0.000 2.928 223 T HA 0.349 4.693 4.350 -0.009 0.000 0.296 223 T C -0.131 174.616 174.700 0.078 0.000 1.000 223 T CA -0.505 61.656 62.100 0.102 0.000 0.989 223 T CB 1.029 69.976 68.868 0.131 0.000 1.005 223 T HN 0.695 nan 8.240 nan 0.000 0.442 224 R N 2.362 122.905 120.500 0.072 0.000 2.504 224 R HA 0.149 4.484 4.340 -0.009 0.000 0.291 224 R C 0.590 176.847 176.300 -0.071 0.000 0.974 224 R CA -0.184 55.965 56.100 0.081 0.000 1.077 224 R CB -0.094 30.191 30.300 -0.024 0.000 0.926 224 R HN 0.634 nan 8.270 nan 0.000 0.407 225 F N 1.999 121.946 119.950 -0.005 0.000 2.670 225 F HA -0.139 4.382 4.527 -0.009 0.000 0.325 225 F C 0.239 176.028 175.800 -0.018 0.000 1.125 225 F CA -0.058 57.929 58.000 -0.021 0.000 1.345 225 F CB 0.180 39.160 39.000 -0.034 0.000 1.019 225 F HN 0.575 nan 8.300 nan 0.000 0.640 226 N N -2.110 116.569 118.700 -0.036 0.000 3.701 226 N HA 0.482 5.217 4.740 -0.009 0.000 0.328 226 N C -1.606 173.922 175.510 0.031 0.000 1.359 226 N CA -0.011 52.979 53.050 -0.101 0.000 0.622 226 N CB 1.178 39.599 38.487 -0.111 0.000 3.393 226 N HN 0.945 nan 8.380 nan 0.000 0.505 227 T N -0.785 113.787 114.554 0.030 0.000 2.876 227 T HA 0.378 4.723 4.350 -0.009 0.000 0.289 227 T C 1.213 175.982 174.700 0.115 0.000 1.014 227 T CA -0.602 61.546 62.100 0.080 0.000 0.986 227 T CB 1.451 70.353 68.868 0.056 0.000 1.021 227 T HN 0.604 nan 8.240 nan 0.000 0.458 228 M N 1.776 121.498 119.600 0.204 0.000 2.255 228 M HA -0.129 4.346 4.480 -0.009 0.000 0.260 228 M C 2.029 178.425 176.300 0.160 0.000 1.069 228 M CA 2.476 57.871 55.300 0.159 0.000 1.089 228 M CB -2.315 30.395 32.600 0.184 0.000 1.269 228 M HN 0.604 nan 8.290 nan 0.000 0.434 229 T N 0.080 114.732 114.554 0.163 0.000 2.649 229 T HA -0.224 4.121 4.350 -0.009 0.000 0.268 229 T C 1.807 176.614 174.700 0.178 0.000 1.036 229 T CA 2.343 64.544 62.100 0.169 0.000 1.157 229 T CB -0.404 68.509 68.868 0.076 0.000 0.861 229 T HN 0.409 nan 8.240 nan 0.000 0.445 230 K N 0.894 121.360 120.400 0.110 0.000 1.973 230 K HA -0.048 4.266 4.320 -0.009 0.000 0.210 230 K C 2.382 179.036 176.600 0.090 0.000 1.045 230 K CA 1.428 57.766 56.287 0.084 0.000 0.937 230 K CB -0.176 32.343 32.500 0.033 0.000 0.721 230 K HN 0.139 nan 8.250 nan 0.000 0.438 231 K N 0.428 120.861 120.400 0.055 0.000 2.020 231 K HA -0.198 4.116 4.320 -0.009 0.000 0.212 231 K C 1.822 178.492 176.600 0.117 0.000 1.050 231 K CA 1.831 58.138 56.287 0.034 0.000 0.929 231 K CB -0.606 31.868 32.500 -0.043 0.000 0.714 231 K HN 0.246 nan 8.250 nan 0.000 0.443 232 A N 1.928 124.882 122.820 0.224 0.000 1.881 232 A HA -0.316 3.999 4.320 -0.009 0.000 0.219 232 A C 2.023 179.572 177.584 -0.059 0.000 1.215 232 A CA 2.579 54.770 52.037 0.257 0.000 0.648 232 A CB -1.362 17.837 19.000 0.332 0.000 0.832 232 A HN 0.792 nan 8.150 nan 0.000 0.455 233 D N -0.465 120.009 120.400 0.125 0.000 2.263 233 D HA -0.176 4.458 4.640 -0.009 0.000 0.208 233 D C 1.474 177.804 176.300 0.050 0.000 0.971 233 D CA 1.410 55.483 54.000 0.121 0.000 0.867 233 D CB -0.486 40.528 40.800 0.357 0.000 0.929 233 D HN 0.694 nan 8.370 nan 0.000 0.492 234 E N 0.234 120.465 120.200 0.052 0.000 2.106 234 E HA -0.096 4.249 4.350 -0.009 0.000 0.192 234 E C 2.364 178.992 176.600 0.048 0.000 0.984 234 E CA 0.286 56.716 56.400 0.050 0.000 0.806 234 E CB 0.121 29.849 29.700 0.045 0.000 0.750 234 E HN 0.356 nan 8.360 nan 0.000 0.458 235 I N 1.560 122.128 120.570 -0.004 0.000 2.208 235 I HA -0.249 3.916 4.170 -0.009 0.000 0.245 235 I C 2.332 178.408 176.117 -0.069 0.000 1.097 235 I CA 1.271 62.530 61.300 -0.067 0.000 1.363 235 I CB -0.990 36.918 38.000 -0.153 0.000 1.051 235 I HN 0.103 nan 8.210 nan 0.000 0.413 236 Q N 0.281 120.021 119.800 -0.099 0.000 2.152 236 Q HA -0.163 4.172 4.340 -0.009 0.000 0.206 236 Q C 2.128 178.135 176.000 0.012 0.000 0.985 236 Q CA 1.398 57.160 55.803 -0.069 0.000 0.863 236 Q CB -0.268 28.435 28.738 -0.058 0.000 0.904 236 Q HN 0.419 nan 8.270 nan 0.000 0.422 237 I N -1.146 119.451 120.570 0.045 0.000 2.296 237 I HA -0.199 3.965 4.170 -0.009 0.000 0.242 237 I C 2.083 178.261 176.117 0.101 0.000 1.087 237 I CA 0.696 62.046 61.300 0.084 0.000 1.393 237 I CB -1.641 36.400 38.000 0.068 0.000 1.093 237 I HN 0.177 nan 8.210 nan 0.000 0.421 238 Y N 2.622 122.902 120.300 -0.034 0.000 2.133 238 Y HA -0.349 4.195 4.550 -0.009 0.000 0.279 238 Y C 2.545 178.375 175.900 -0.117 0.000 1.209 238 Y CA 2.105 60.172 58.100 -0.054 0.000 1.152 238 Y CB -0.183 38.241 38.460 -0.060 0.000 0.961 238 Y HN 0.083 nan 8.280 nan 0.000 0.512 239 K N -1.058 119.354 120.400 0.019 0.000 1.973 239 K HA -0.241 4.074 4.320 -0.009 0.000 0.210 239 K C 2.026 178.553 176.600 -0.123 0.000 1.045 239 K CA 1.706 57.849 56.287 -0.239 0.000 0.937 239 K CB -1.169 31.090 32.500 -0.402 0.000 0.721 239 K HN 0.465 nan 8.250 nan 0.000 0.438 240 Y N 2.042 122.287 120.300 -0.091 0.000 2.132 240 Y HA -0.320 4.224 4.550 -0.009 0.000 0.280 240 Y C 2.088 177.965 175.900 -0.039 0.000 1.193 240 Y CA 1.403 59.503 58.100 -0.001 0.000 1.157 240 Y CB -0.412 38.057 38.460 0.015 0.000 0.966 240 Y HN -0.182 nan 8.280 nan 0.000 0.511 241 V N -1.017 118.878 119.914 -0.031 0.000 2.307 241 V HA -0.284 3.830 4.120 -0.009 0.000 0.245 241 V C 2.304 178.229 176.094 -0.282 0.000 1.045 241 V CA 1.608 63.810 62.300 -0.163 0.000 1.024 241 V CB -0.538 31.225 31.823 -0.099 0.000 0.651 241 V HN 0.387 nan 8.190 nan 0.000 0.449 242 V N -0.411 119.282 119.914 -0.369 0.000 2.220 242 V HA -0.362 3.752 4.120 -0.009 0.000 0.246 242 V C 2.177 178.070 176.094 -0.335 0.000 1.049 242 V CA 2.651 64.637 62.300 -0.523 0.000 1.003 242 V CB -1.022 30.335 31.823 -0.776 0.000 0.634 242 V HN 0.656 nan 8.190 nan 0.000 0.444 243 H N -0.235 118.717 119.070 -0.198 0.000 2.330 243 H HA -0.272 4.278 4.556 -0.009 0.000 0.290 243 H C 2.374 177.611 175.328 -0.152 0.000 1.111 243 H CA 2.330 58.301 56.048 -0.129 0.000 1.226 243 H CB -0.041 29.685 29.762 -0.061 0.000 1.355 243 H HN 0.482 nan 8.280 nan 0.000 0.485 244 N N -0.722 117.914 118.700 -0.107 0.000 2.148 244 N HA -0.105 4.629 4.740 -0.009 0.000 0.186 244 N C 1.927 177.399 175.510 -0.064 0.000 1.031 244 N CA 1.034 53.985 53.050 -0.166 0.000 0.848 244 N CB 0.123 38.356 38.487 -0.423 0.000 1.005 244 N HN -0.015 nan 8.380 nan 0.000 0.427 245 V N 1.285 121.118 119.914 -0.135 0.000 2.295 245 V HA -0.228 3.886 4.120 -0.009 0.000 0.246 245 V C 2.296 178.337 176.094 -0.089 0.000 1.049 245 V CA 1.909 64.133 62.300 -0.126 0.000 1.024 245 V CB -1.063 30.580 31.823 -0.301 0.000 0.648 245 V HN 0.367 nan 8.190 nan 0.000 0.447 246 A N -0.113 122.613 122.820 -0.157 0.000 1.903 246 A HA -0.362 3.953 4.320 -0.009 0.000 0.219 246 A C 2.289 179.917 177.584 0.074 0.000 1.191 246 A CA 2.531 54.514 52.037 -0.091 0.000 0.638 246 A CB -0.934 17.988 19.000 -0.131 0.000 0.823 246 A HN 0.766 nan 8.150 nan 0.000 0.451 247 H N -0.212 118.854 119.070 -0.008 0.000 2.436 247 H HA -0.009 4.542 4.556 -0.009 0.000 0.294 247 H C 2.093 177.465 175.328 0.073 0.000 1.048 247 H CA 1.527 57.595 56.048 0.033 0.000 1.353 247 H CB -0.299 29.466 29.762 0.005 0.000 1.414 247 H HN 0.559 nan 8.280 nan 0.000 0.536 248 R N -0.359 120.292 120.500 0.251 0.000 2.189 248 R HA -0.078 4.256 4.340 -0.009 0.000 0.223 248 R C 1.705 178.152 176.300 0.245 0.000 1.092 248 R CA 0.816 57.050 56.100 0.222 0.000 0.989 248 R CB -0.414 30.021 30.300 0.225 0.000 0.876 248 R HN 0.287 nan 8.270 nan 0.000 0.457 249 F N -0.896 119.028 119.950 -0.043 0.000 2.234 249 F HA 0.100 4.621 4.527 -0.009 0.000 0.296 249 F C 1.730 177.495 175.800 -0.058 0.000 1.089 249 F CA 0.915 58.890 58.000 -0.042 0.000 1.343 249 F CB 0.581 39.564 39.000 -0.028 0.000 1.040 249 F HN 0.394 nan 8.300 nan 0.000 0.498 250 G N -0.122 108.730 108.800 0.086 0.000 2.870 250 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G C -0.092 174.819 174.900 0.019 0.000 0.973 250 G CA -0.635 44.461 45.100 -0.006 0.000 0.807 250 G HN 0.144 nan 8.290 nan 0.000 0.573 251 K N 0.181 120.618 120.400 0.062 0.000 2.280 251 K HA 0.742 5.056 4.320 -0.009 0.000 0.234 251 K C -0.681 175.981 176.600 0.104 0.000 1.028 251 K CA -0.620 55.724 56.287 0.094 0.000 0.882 251 K CB 1.679 34.244 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.569 115.211 114.554 0.146 0.000 2.867 252 T HA 0.567 4.912 4.350 -0.009 0.000 0.282 252 T C -1.117 173.640 174.700 0.096 0.000 1.000 252 T CA -0.493 61.705 62.100 0.163 0.000 1.042 252 T CB 1.186 70.188 68.868 0.222 0.000 0.973 252 T HN 0.605 nan 8.240 nan 0.000 0.465 253 A N 2.344 125.220 122.820 0.093 0.000 2.350 253 A HA 0.781 5.095 4.320 -0.009 0.000 0.324 253 A C -0.177 177.415 177.584 0.014 0.000 1.118 253 A CA -0.633 51.374 52.037 -0.050 0.000 0.783 253 A CB 1.674 20.553 19.000 -0.202 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.216 115.682 114.554 -0.147 0.000 2.928 254 T HA 0.506 4.850 4.350 -0.009 0.000 0.296 254 T C -0.998 173.611 174.700 -0.152 0.000 1.000 254 T CA -0.209 61.881 62.100 -0.016 0.000 0.989 254 T CB 0.042 68.985 68.868 0.124 0.000 1.005 254 T HN 0.359 nan 8.240 nan 0.000 0.442 255 F N 4.733 124.812 119.950 0.214 0.000 2.757 255 F HA 0.317 4.839 4.527 -0.009 0.000 0.292 255 F C 1.094 176.988 175.800 0.158 0.000 1.204 255 F CA -0.659 57.450 58.000 0.180 0.000 1.417 255 F CB -0.591 38.481 39.000 0.119 0.000 1.001 255 F HN 0.471 nan 8.300 nan 0.000 0.508 256 M N -0.550 119.180 119.600 0.218 0.000 2.255 256 M HA 0.381 4.856 4.480 -0.009 0.000 0.336 256 M C -1.869 174.532 176.300 0.169 0.000 1.135 256 M CA -1.641 53.757 55.300 0.165 0.000 1.145 256 M CB 0.351 33.014 32.600 0.106 0.000 1.473 256 M HN -0.265 nan 8.290 nan 0.000 0.462 257 P HA 0.007 nan 4.420 nan 0.000 0.224 257 P C -0.043 177.339 177.300 0.137 0.000 1.157 257 P CA 1.297 64.482 63.100 0.140 0.000 0.799 257 P CB 0.182 31.940 31.700 0.096 0.000 0.809 258 K N -0.590 119.865 120.400 0.093 0.000 3.262 258 K HA 0.214 4.528 4.320 -0.009 0.000 0.166 258 K C -1.889 174.720 176.600 0.015 0.000 1.091 258 K CA -1.356 54.980 56.287 0.082 0.000 0.798 258 K CB 0.541 33.103 32.500 0.104 0.000 0.953 258 K HN -0.184 nan 8.250 nan 0.000 0.588 259 P HA -0.209 nan 4.420 nan 0.000 0.216 259 P C 0.105 177.339 177.300 -0.110 0.000 1.157 259 P CA 1.497 64.531 63.100 -0.110 0.000 0.880 259 P CB 0.068 31.657 31.700 -0.186 0.000 0.791 260 M N -3.280 116.255 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.026 4.480 -0.009 0.000 0.302 260 M C -0.591 175.789 176.300 0.134 0.000 1.234 260 M CA -1.321 53.970 55.300 -0.014 0.000 0.853 260 M CB 1.666 34.228 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.495 121.438 119.950 -0.013 0.000 2.405 261 F HA 0.656 5.177 4.527 -0.010 0.000 0.355 261 F C 0.707 176.531 175.800 0.040 0.000 1.121 261 F CA 0.109 58.122 58.000 0.021 0.000 1.112 261 F CB 0.863 39.870 39.000 0.013 0.000 1.126 261 F HN 0.915 nan 8.300 nan 0.000 0.481 262 G N 3.918 112.573 108.800 -0.242 0.000 2.207 262 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.216 262 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.216 262 G C -0.422 174.441 174.900 -0.060 0.000 1.053 262 G CA 0.316 45.209 45.100 -0.345 0.000 0.764 262 G HN 0.787 nan 8.290 nan 0.000 0.495 263 D N -1.485 118.958 120.400 0.073 0.000 2.750 263 D HA 0.322 4.957 4.640 -0.009 0.000 0.142 263 D C 1.344 177.754 176.300 0.183 0.000 1.370 263 D CA 0.242 54.333 54.000 0.153 0.000 1.563 263 D CB 0.234 41.165 40.800 0.218 0.000 1.697 263 D HN 0.035 nan 8.370 nan 0.000 0.188 264 N N -0.738 118.129 118.700 0.277 0.000 1.842 264 N HA 0.078 4.813 4.740 -0.009 0.000 0.226 264 N C -0.319 175.334 175.510 0.238 0.000 1.431 264 N CA 0.745 53.910 53.050 0.192 0.000 0.722 264 N CB 0.965 39.498 38.487 0.078 0.000 1.040 264 N HN 0.361 nan 8.380 nan 0.000 0.534 265 G N 2.645 111.677 108.800 0.386 0.000 2.637 265 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G C 0.240 175.292 174.900 0.254 0.000 0.110 265 G CA 1.073 46.389 45.100 0.361 0.000 1.187 265 G HN 0.388 nan 8.290 nan 0.000 0.548 266 S N 1.246 117.107 115.700 0.269 0.000 2.536 266 S HA 0.382 4.846 4.470 -0.009 0.000 0.294 266 S C 0.915 175.602 174.600 0.144 0.000 1.289 266 S CA 0.164 58.444 58.200 0.134 0.000 1.035 266 S CB 1.278 64.576 63.200 0.163 0.000 0.783 266 S HN 1.939 nan 8.310 nan 0.000 0.497 267 G N 0.346 109.211 108.800 0.109 0.000 2.706 267 G HA2 0.558 4.512 3.960 -0.009 0.000 0.297 267 G HA3 0.558 4.512 3.960 -0.009 0.000 0.297 267 G C -1.176 173.786 174.900 0.103 0.000 1.403 267 G CA -1.014 44.164 45.100 0.129 0.000 0.954 267 G HN 0.774 nan 8.290 nan 0.000 0.500 268 M N 2.821 122.488 119.600 0.113 0.000 2.152 268 M HA 0.368 4.842 4.480 -0.009 0.000 0.354 268 M C -0.304 176.089 176.300 0.154 0.000 1.173 268 M CA -0.509 54.840 55.300 0.082 0.000 1.110 268 M CB -0.231 32.392 32.600 0.039 0.000 1.366 268 M HN 0.649 nan 8.290 nan 0.000 0.415 269 H N 2.929 122.000 119.070 0.002 0.000 2.790 269 H HA 0.248 4.799 4.556 -0.009 0.000 0.358 269 H C -0.534 174.795 175.328 0.001 0.000 1.103 269 H CA -0.553 55.492 56.048 -0.005 0.000 1.426 269 H CB 0.610 30.352 29.762 -0.034 0.000 1.424 269 H HN 0.790 nan 8.280 nan 0.000 0.599 270 C N 2.828 122.221 119.300 0.154 0.000 2.397 270 C HA 0.331 4.786 4.460 -0.009 0.000 0.325 270 C C -0.125 175.007 174.990 0.236 0.000 1.201 270 C CA -1.117 58.027 59.018 0.212 0.000 1.377 270 C CB -0.437 27.527 27.740 0.373 0.000 2.038 270 C HN 0.830 nan 8.230 nan 0.000 0.457 271 H N 3.587 122.691 119.070 0.058 0.000 2.487 271 H HA 0.739 5.290 4.556 -0.009 0.000 0.333 271 H C 0.209 175.413 175.328 -0.207 0.000 1.114 271 H CA -0.334 55.679 56.048 -0.058 0.000 1.310 271 H CB 1.297 31.028 29.762 -0.052 0.000 1.462 271 H HN 0.834 nan 8.280 nan 0.000 0.516 272 M N 0.796 120.243 119.600 -0.255 0.000 2.833 272 M HA 0.519 4.994 4.480 -0.009 0.000 0.270 272 M C -1.531 174.249 176.300 -0.866 0.000 1.209 272 M CA -0.898 54.019 55.300 -0.639 0.000 0.826 272 M CB 2.709 34.752 32.600 -0.929 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.370 116.405 115.700 -1.109 0.000 2.675 273 S HA 0.573 5.038 4.470 -0.009 0.000 0.297 273 S C -1.949 172.068 174.600 -0.972 0.000 1.035 273 S CA -0.945 56.267 58.200 -1.647 0.000 0.852 273 S CB 1.105 63.625 63.200 -1.134 0.000 1.051 273 S HN 1.115 nan 8.310 nan 0.000 0.451 274 L N 1.735 122.445 121.223 -0.855 0.000 2.334 274 L HA 1.115 5.450 4.340 -0.009 0.000 0.270 274 L C 0.292 177.129 176.870 -0.054 0.000 1.018 274 L CA -0.737 53.977 54.840 -0.209 0.000 0.811 274 L CB 0.894 42.948 42.059 -0.008 0.000 1.271 274 L HN 1.130 nan 8.230 nan 0.000 0.443 275 A N 0.435 123.244 122.820 -0.018 0.000 2.515 275 A HA 0.807 5.121 4.320 -0.009 0.000 0.296 275 A C 0.104 177.703 177.584 0.025 0.000 1.094 275 A CA -0.472 51.569 52.037 0.005 0.000 0.718 275 A CB 1.938 20.923 19.000 -0.024 0.000 1.307 275 A HN 0.614 nan 8.150 nan 0.000 0.408 276 K N 0.256 120.670 120.400 0.023 0.000 2.218 276 K HA 0.170 4.484 4.320 -0.009 0.000 0.222 276 K C 1.199 177.807 176.600 0.014 0.000 1.030 276 K CA 1.220 57.520 56.287 0.021 0.000 0.946 276 K CB -0.415 32.096 32.500 0.019 0.000 1.000 276 K HN 0.753 nan 8.250 nan 0.000 0.461 277 N N -0.882 117.823 118.700 0.009 0.000 2.335 277 N HA 0.055 4.789 4.740 -0.009 0.000 0.197 277 N C 0.660 176.173 175.510 0.006 0.000 1.045 277 N CA 1.169 54.223 53.050 0.007 0.000 0.928 277 N CB 0.239 38.729 38.487 0.004 0.000 1.118 277 N HN 0.337 nan 8.380 nan 0.000 0.471 278 G N 1.223 110.025 108.800 0.002 0.000 5.252 278 G HA2 0.203 4.158 3.960 -0.009 0.000 0.214 278 G HA3 0.203 4.158 3.960 -0.009 0.000 0.214 278 G C -0.830 174.066 174.900 -0.007 0.000 0.817 278 G CA -0.228 44.872 45.100 0.000 0.000 0.715 278 G HN 0.258 nan 8.290 nan 0.000 0.480 279 T N -1.411 113.139 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.765 4.350 -0.009 0.000 0.300 279 T C -0.435 174.264 174.700 -0.001 0.000 0.988 279 T CA -0.981 61.117 62.100 -0.005 0.000 0.993 279 T CB 0.945 69.814 68.868 0.002 0.000 0.984 279 T HN 0.333 nan 8.240 nan 0.000 0.442 280 N N 4.173 122.869 118.700 -0.007 0.000 2.558 280 N HA 0.208 4.943 4.740 -0.009 0.000 0.233 280 N C 1.036 176.587 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.847 39.300 38.487 -0.056 0.000 1.175 280 N HN 0.451 nan 8.380 nan 0.000 0.512 281 L N -1.100 120.180 121.223 0.094 0.000 2.922 281 L HA 0.037 4.372 4.340 -0.009 0.000 0.255 281 L C 0.223 177.168 176.870 0.126 0.000 1.165 281 L CA 0.643 55.535 54.840 0.088 0.000 0.875 281 L CB -1.991 40.106 42.059 0.064 0.000 1.075 281 L HN 0.492 nan 8.230 nan 0.000 0.453 282 F N -0.532 119.369 119.950 -0.082 0.000 2.714 282 F HA 0.265 4.786 4.527 -0.009 0.000 0.294 282 F C 1.885 177.637 175.800 -0.078 0.000 1.120 282 F CA -0.029 57.911 58.000 -0.100 0.000 1.398 282 F CB 0.157 39.054 39.000 -0.172 0.000 1.120 282 F HN 0.199 nan 8.300 nan 0.000 0.589 283 S N -0.889 114.861 115.700 0.082 0.000 2.661 283 S HA 0.670 5.135 4.470 -0.009 0.000 0.265 283 S C 0.341 174.943 174.600 0.004 0.000 1.225 283 S CA 0.361 58.574 58.200 0.021 0.000 0.986 283 S CB 0.662 63.862 63.200 0.001 0.000 1.008 283 S HN 0.545 nan 8.310 nan 0.000 0.565 284 G N 1.159 109.956 108.800 -0.005 0.000 2.302 284 G HA2 0.125 4.079 3.960 -0.009 0.000 0.264 284 G HA3 0.125 4.079 3.960 -0.009 0.000 0.264 284 G C -1.518 173.379 174.900 -0.005 0.000 1.335 284 G CA -0.027 45.071 45.100 -0.003 0.000 0.982 284 G HN 0.832 nan 8.290 nan 0.000 0.473 285 D N 0.172 120.575 120.400 0.005 0.000 2.529 285 D HA 0.500 5.134 4.640 -0.009 0.000 0.273 285 D C 0.149 176.468 176.300 0.032 0.000 1.197 285 D CA 0.327 54.335 54.000 0.012 0.000 1.070 285 D CB 1.549 42.359 40.800 0.016 0.000 1.134 285 D HN 1.550 nan 8.370 nan 0.000 0.590 286 K N -0.183 120.250 120.400 0.054 0.000 6.320 286 K HA -0.246 4.069 4.320 -0.009 0.000 0.744 286 K C -1.435 175.262 176.600 0.162 0.000 1.766 286 K CA -0.262 56.085 56.287 0.101 0.000 1.669 286 K CB -2.137 30.416 32.500 0.087 0.000 2.014 286 K HN 0.654 nan 8.250 nan 0.000 0.322 287 Y N 1.470 121.783 120.300 0.021 0.000 2.666 287 Y HA -0.189 4.355 4.550 -0.009 0.000 0.047 287 Y C 0.678 176.587 175.900 0.015 0.000 1.851 287 Y CA 2.140 60.259 58.100 0.032 0.000 1.295 287 Y CB -1.221 37.270 38.460 0.051 0.000 1.947 287 Y HN 1.884 nan 8.280 nan 0.000 0.279 288 A N 2.965 125.485 122.820 -0.499 0.000 2.783 288 A HA 0.148 4.463 4.320 -0.009 0.000 0.292 288 A C 2.486 179.926 177.584 -0.240 0.000 1.495 288 A CA 2.350 54.096 52.037 -0.485 0.000 0.787 288 A CB -1.890 16.570 19.000 -0.900 0.000 1.017 288 A HN 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.253 106.469 108.800 -0.129 0.000 2.512 289 G HA2 0.105 4.059 3.960 -0.009 0.000 0.254 289 G HA3 0.105 4.059 3.960 -0.009 0.000 0.254 289 G C 0.350 175.215 174.900 -0.058 0.000 1.199 289 G CA 0.167 45.223 45.100 -0.074 0.000 0.941 289 G HN 2.203 nan 8.290 nan 0.000 0.569 290 L N -1.989 119.207 121.223 -0.044 0.000 5.435 290 L HA 0.125 4.459 4.340 -0.009 0.000 0.289 290 L C 0.530 177.392 176.870 -0.013 0.000 1.068 290 L CA 1.771 56.595 54.840 -0.027 0.000 1.213 290 L CB -0.857 41.178 42.059 -0.040 0.000 1.970 290 L HN 2.885 nan 8.230 nan 0.000 0.824 291 S N -2.267 113.419 115.700 -0.023 0.000 2.608 291 S HA 0.415 4.880 4.470 -0.009 0.000 0.285 291 S C -0.001 174.606 174.600 0.013 0.000 1.108 291 S CA -0.068 58.130 58.200 -0.004 0.000 0.858 291 S CB 1.592 64.781 63.200 -0.019 0.000 1.077 291 S HN 0.765 nan 8.310 nan 0.000 0.450 292 E N 1.493 121.743 120.200 0.083 0.000 2.351 292 E HA -0.333 4.011 4.350 -0.009 0.000 0.249 292 E C 1.892 178.701 176.600 0.348 0.000 1.062 292 E CA 2.960 59.511 56.400 0.252 0.000 1.066 292 E CB -0.415 29.390 29.700 0.175 0.000 0.955 292 E HN 0.658 nan 8.360 nan 0.000 0.504 293 Q N -0.640 119.227 119.800 0.110 0.000 2.045 293 Q HA -0.371 3.964 4.340 -0.009 0.000 0.215 293 Q C 2.179 178.122 176.000 -0.095 0.000 1.026 293 Q CA 2.213 58.002 55.803 -0.024 0.000 0.885 293 Q CB -0.961 27.690 28.738 -0.145 0.000 0.984 293 Q HN 0.480 nan 8.270 nan 0.000 0.414 294 A N 0.809 123.374 122.820 -0.425 0.000 1.881 294 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 294 A C 2.286 179.739 177.584 -0.218 0.000 1.215 294 A CA 2.195 53.816 52.037 -0.693 0.000 0.648 294 A CB -1.044 17.686 19.000 -0.451 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.695 119.445 121.223 -0.138 0.000 2.034 295 L HA -0.296 4.039 4.340 -0.009 0.000 0.217 295 L C 2.543 179.257 176.870 -0.260 0.000 1.077 295 L CA 2.334 57.033 54.840 -0.235 0.000 0.769 295 L CB -1.174 40.742 42.059 -0.238 0.000 0.890 295 L HN 0.565 nan 8.230 nan 0.000 0.435 296 Y N -2.917 117.368 120.300 -0.024 0.000 2.207 296 Y HA -0.306 4.238 4.550 -0.009 0.000 0.287 296 Y C 2.449 178.351 175.900 0.004 0.000 1.156 296 Y CA 1.535 59.640 58.100 0.007 0.000 1.182 296 Y CB -0.768 37.700 38.460 0.014 0.000 0.979 296 Y HN 0.079 nan 8.280 nan 0.000 0.521 297 Y N 0.307 120.629 120.300 0.037 0.000 2.036 297 Y HA -0.291 4.253 4.550 -0.009 0.000 0.273 297 Y C 2.282 178.208 175.900 0.043 0.000 1.135 297 Y CA 1.860 59.993 58.100 0.055 0.000 1.106 297 Y CB -0.708 37.741 38.460 -0.019 0.000 0.976 297 Y HN -0.036 nan 8.280 nan 0.000 0.483 298 I N 0.386 121.061 120.570 0.175 0.000 2.285 298 I HA -0.388 3.776 4.170 -0.009 0.000 0.253 298 I C 2.539 178.667 176.117 0.018 0.000 1.104 298 I CA 1.724 63.065 61.300 0.068 0.000 1.372 298 I CB -1.214 36.710 38.000 -0.127 0.000 1.057 298 I HN 0.383 nan 8.210 nan 0.000 0.431 299 G N 0.266 109.038 108.800 -0.046 0.000 2.524 299 G HA2 -0.143 3.811 3.960 -0.009 0.000 0.215 299 G HA3 -0.143 3.811 3.960 -0.009 0.000 0.215 299 G C 1.812 176.677 174.900 -0.058 0.000 1.239 299 G CA 0.821 45.878 45.100 -0.071 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.643 109.412 108.800 -0.051 0.000 2.649 300 G HA2 -0.297 3.658 3.960 -0.009 0.000 0.220 300 G HA3 -0.297 3.658 3.960 -0.009 0.000 0.220 300 G C 1.827 176.710 174.900 -0.029 0.000 1.189 300 G CA 2.459 47.529 45.100 -0.051 0.000 0.777 300 G HN 0.452 nan 8.290 nan 0.000 0.602 301 V N 1.964 121.880 119.914 0.004 0.000 2.214 301 V HA -0.229 3.885 4.120 -0.009 0.000 0.244 301 V C 2.782 178.909 176.094 0.054 0.000 1.045 301 V CA 1.752 64.113 62.300 0.101 0.000 0.993 301 V CB -0.889 31.043 31.823 0.182 0.000 0.633 301 V HN 0.343 nan 8.190 nan 0.000 0.449 302 I N 0.192 120.796 120.570 0.056 0.000 2.182 302 I HA -0.377 3.787 4.170 -0.009 0.000 0.248 302 I C 2.539 178.593 176.117 -0.105 0.000 1.073 302 I CA 2.662 63.967 61.300 0.009 0.000 1.335 302 I CB -1.035 36.975 38.000 0.018 0.000 1.031 302 I HN 0.433 nan 8.210 nan 0.000 0.420 303 K N 1.004 121.273 120.400 -0.218 0.000 1.978 303 K HA -0.155 4.160 4.320 -0.009 0.000 0.214 303 K C 1.748 178.006 176.600 -0.571 0.000 1.049 303 K CA 1.564 57.582 56.287 -0.448 0.000 0.939 303 K CB -0.214 31.890 32.500 -0.660 0.000 0.721 303 K HN 0.461 nan 8.250 nan 0.000 0.441 304 H N -0.390 118.526 119.070 -0.258 0.000 2.568 304 H HA 0.327 4.877 4.556 -0.009 0.000 0.302 304 H C 1.268 176.508 175.328 -0.147 0.000 1.065 304 H CA 0.338 56.198 56.048 -0.314 0.000 1.140 304 H CB 0.212 29.482 29.762 -0.820 0.000 1.474 304 H HN 0.324 nan 8.280 nan 0.000 0.545 305 A N 2.172 124.976 122.820 -0.027 0.000 1.881 305 A HA -0.310 4.004 4.320 -0.009 0.000 0.219 305 A C 2.320 179.902 177.584 -0.003 0.000 1.215 305 A CA 1.923 53.974 52.037 0.024 0.000 0.648 305 A CB -0.305 18.676 19.000 -0.031 0.000 0.832 305 A HN 0.372 nan 8.150 nan 0.000 0.455 306 K N -0.673 119.712 120.400 -0.025 0.000 2.000 306 K HA -0.195 4.120 4.320 -0.009 0.000 0.218 306 K C 2.376 179.018 176.600 0.069 0.000 1.053 306 K CA 1.478 57.767 56.287 0.004 0.000 0.946 306 K CB -0.630 31.866 32.500 -0.006 0.000 0.723 306 K HN 0.476 nan 8.250 nan 0.000 0.446 307 A N 2.284 125.163 122.820 0.098 0.000 1.927 307 A HA -0.221 4.094 4.320 -0.009 0.000 0.220 307 A C 2.238 179.927 177.584 0.176 0.000 1.185 307 A CA 2.067 54.196 52.037 0.153 0.000 0.639 307 A CB -0.999 18.136 19.000 0.225 0.000 0.820 307 A HN 0.394 nan 8.150 nan 0.000 0.451 308 I N 0.404 121.096 120.570 0.202 0.000 2.099 308 I HA -0.297 3.867 4.170 -0.009 0.000 0.239 308 I C 1.950 178.209 176.117 0.236 0.000 1.066 308 I CA 2.122 63.569 61.300 0.246 0.000 1.324 308 I CB -1.569 36.625 38.000 0.324 0.000 1.037 308 I HN 0.498 nan 8.210 nan 0.000 0.401 309 N N 2.648 121.476 118.700 0.213 0.000 2.588 309 N HA -0.110 4.625 4.740 -0.009 0.000 0.190 309 N C 1.516 177.166 175.510 0.233 0.000 1.094 309 N CA 1.344 54.515 53.050 0.202 0.000 0.921 309 N CB -0.609 37.892 38.487 0.023 0.000 0.959 309 N HN 0.479 nan 8.380 nan 0.000 0.448 310 A N 0.095 123.046 122.820 0.217 0.000 2.016 310 A HA 0.160 4.474 4.320 -0.009 0.000 0.217 310 A C 2.129 179.888 177.584 0.292 0.000 1.162 310 A CA 0.431 52.622 52.037 0.257 0.000 0.662 310 A CB -0.299 18.824 19.000 0.205 0.000 0.812 310 A HN 0.328 nan 8.150 nan 0.000 0.450 311 L N -1.639 119.680 121.223 0.160 0.000 2.221 311 L HA 0.138 4.472 4.340 -0.009 0.000 0.202 311 L C 1.856 178.774 176.870 0.079 0.000 1.074 311 L CA 1.151 56.002 54.840 0.019 0.000 0.795 311 L CB -0.112 41.885 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.241 122.657 122.820 0.131 0.000 2.965 312 A HA 0.322 4.636 4.320 -0.009 0.000 0.304 312 A C -0.323 177.343 177.584 0.137 0.000 1.214 312 A CA -0.118 51.988 52.037 0.114 0.000 0.977 312 A CB -0.281 18.799 19.000 0.132 0.000 1.127 312 A HN 0.402 nan 8.150 nan 0.000 0.572 313 N N 0.290 119.054 118.700 0.107 0.000 2.968 313 N HA 0.176 4.911 4.740 -0.009 0.000 0.192 313 N C -3.461 172.077 175.510 0.047 0.000 1.357 313 N CA -0.318 52.719 53.050 -0.022 0.000 1.069 313 N CB 1.238 39.603 38.487 -0.204 0.000 1.596 313 N HN 0.207 nan 8.380 nan 0.000 0.588 314 P HA 0.359 nan 4.420 nan 0.000 0.314 314 P C -0.476 176.891 177.300 0.113 0.000 1.306 314 P CA 0.156 63.350 63.100 0.157 0.000 0.782 314 P CB 0.226 32.024 31.700 0.163 0.000 1.337 315 T N -2.941 111.673 114.554 0.100 0.000 0.626 315 T HA -0.211 4.134 4.350 -0.009 0.000 0.764 315 T C 0.921 175.700 174.700 0.132 0.000 0.991 315 T CA 1.005 63.153 62.100 0.080 0.000 4.028 315 T CB -2.469 66.425 68.868 0.042 0.000 2.274 315 T HN 0.580 nan 8.240 nan 0.000 0.391 316 T N 3.571 118.219 114.554 0.156 0.000 2.575 316 T HA -0.448 3.896 4.350 -0.009 0.000 0.228 316 T C 1.710 176.524 174.700 0.189 0.000 1.332 316 T CA 2.771 64.978 62.100 0.180 0.000 1.074 316 T CB -1.140 67.772 68.868 0.072 0.000 0.806 316 T HN 0.997 nan 8.240 nan 0.000 0.475 317 N N -0.106 118.653 118.700 0.098 0.000 2.069 317 N HA -0.222 4.513 4.740 -0.009 0.000 0.196 317 N C 2.025 177.581 175.510 0.076 0.000 1.024 317 N CA 1.689 54.783 53.050 0.073 0.000 0.869 317 N CB -0.350 38.160 38.487 0.038 0.000 1.035 317 N HN 0.344 nan 8.380 nan 0.000 0.434 318 S N -0.729 114.996 115.700 0.042 0.000 2.406 318 S HA -0.265 4.200 4.470 -0.009 0.000 0.242 318 S C 1.392 175.884 174.600 -0.181 0.000 1.079 318 S CA 1.808 59.944 58.200 -0.107 0.000 1.133 318 S CB -0.617 62.444 63.200 -0.232 0.000 1.005 318 S HN 0.553 nan 8.310 nan 0.000 0.443 319 Y N 1.058 121.396 120.300 0.062 0.000 2.583 319 Y HA 0.185 4.729 4.550 -0.010 0.000 0.293 319 Y C 2.114 178.044 175.900 0.050 0.000 1.157 319 Y CA 0.473 58.603 58.100 0.051 0.000 1.315 319 Y CB -0.028 38.448 38.460 0.028 0.000 1.021 319 Y HN 0.235 nan 8.280 nan 0.000 0.536 320 K N 0.416 120.907 120.400 0.152 0.000 2.459 320 K HA -0.022 4.293 4.320 -0.009 0.000 0.193 320 K C 1.853 178.527 176.600 0.122 0.000 1.030 320 K CA 0.534 56.889 56.287 0.114 0.000 1.026 320 K CB 0.130 32.677 32.500 0.080 0.000 0.809 320 K HN 0.478 nan 8.250 nan 0.000 0.504 321 R N -0.074 120.495 120.500 0.115 0.000 2.167 321 R HA 0.095 4.430 4.340 -0.009 0.000 0.201 321 R C 1.170 177.544 176.300 0.122 0.000 1.024 321 R CA 0.191 56.364 56.100 0.123 0.000 1.053 321 R CB -0.330 30.036 30.300 0.109 0.000 0.987 321 R HN -0.056 nan 8.270 nan 0.000 0.493 322 L N 2.693 123.978 121.223 0.103 0.000 2.855 322 L HA 0.217 4.551 4.340 -0.009 0.000 0.245 322 L C -0.467 176.492 176.870 0.148 0.000 1.276 322 L CA -0.244 54.665 54.840 0.115 0.000 1.118 322 L CB 0.921 43.013 42.059 0.054 0.000 1.444 322 L HN 0.009 nan 8.230 nan 0.000 0.440 323 V N 0.901 120.898 119.914 0.139 0.000 2.546 323 V HA 0.228 4.343 4.120 -0.009 0.000 0.284 323 V C -1.775 174.396 176.094 0.129 0.000 1.050 323 V CA -1.663 60.712 62.300 0.125 0.000 0.981 323 V CB 1.331 33.228 31.823 0.123 0.000 0.990 323 V HN 0.159 nan 8.190 nan 0.000 0.474 324 P HA 0.075 nan 4.420 nan 0.000 0.256 324 P C 0.372 177.766 177.300 0.157 0.000 1.173 324 P CA 0.708 63.878 63.100 0.117 0.000 0.768 324 P CB 0.412 32.162 31.700 0.084 0.000 0.758 325 G N 2.150 111.081 108.800 0.217 0.000 3.157 325 G HA2 0.388 4.342 3.960 -0.009 0.000 0.206 325 G HA3 0.388 4.342 3.960 -0.009 0.000 0.206 325 G C -0.009 175.243 174.900 0.587 0.000 1.903 325 G CA 0.319 45.652 45.100 0.387 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.304 116.043 120.300 0.079 0.000 3.153 326 Y HA 0.203 4.747 4.550 -0.010 0.000 0.359 326 Y C 1.403 177.356 175.900 0.088 0.000 0.935 326 Y CA 0.560 58.711 58.100 0.086 0.000 0.896 326 Y CB -0.241 38.267 38.460 0.080 0.000 1.311 326 Y HN 0.268 nan 8.280 nan 0.000 0.486 327 E N 2.763 122.627 120.200 -0.561 0.000 2.079 327 E HA 0.383 4.727 4.350 -0.009 0.000 0.191 327 E C 1.044 177.583 176.600 -0.102 0.000 0.961 327 E CA 0.968 57.041 56.400 -0.546 0.000 0.823 327 E CB -0.071 29.264 29.700 -0.609 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.721 126.558 122.820 0.027 0.000 2.492 328 A HA 0.182 4.496 4.320 -0.009 0.000 0.254 328 A C -2.138 175.512 177.584 0.111 0.000 1.091 328 A CA -0.817 51.284 52.037 0.106 0.000 0.768 328 A CB -0.138 18.955 19.000 0.155 0.000 1.028 328 A HN -0.021 nan 8.150 nan 0.000 0.498 329 P HA 0.230 nan 4.420 nan 0.000 0.245 329 P C 0.238 177.625 177.300 0.144 0.000 1.740 329 P CA -0.142 63.035 63.100 0.129 0.000 1.125 329 P CB 0.576 32.358 31.700 0.137 0.000 1.747 330 V N -0.366 119.613 119.914 0.109 0.000 3.432 330 V HA 0.285 4.400 4.120 -0.009 0.000 0.298 330 V C 0.758 176.882 176.094 0.049 0.000 1.464 330 V CA -0.005 62.337 62.300 0.070 0.000 1.046 330 V CB -0.203 31.666 31.823 0.077 0.000 0.887 330 V HN 0.138 nan 8.190 nan 0.000 0.441 331 M N 1.604 121.243 119.600 0.065 0.000 2.242 331 M HA 0.433 4.907 4.480 -0.009 0.000 0.344 331 M C -0.716 175.614 176.300 0.050 0.000 1.140 331 M CA -0.138 55.188 55.300 0.044 0.000 1.160 331 M CB 1.373 33.998 32.600 0.042 0.000 1.491 331 M HN 0.163 nan 8.290 nan 0.000 0.459 332 L N 2.853 124.092 121.223 0.025 0.000 2.417 332 L HA 0.563 4.897 4.340 -0.009 0.000 0.258 332 L C 0.118 177.004 176.870 0.026 0.000 1.088 332 L CA 0.081 54.949 54.840 0.047 0.000 0.975 332 L CB -0.037 42.035 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.349 124.191 122.820 0.037 0.000 2.529 333 A HA 0.908 5.222 4.320 -0.009 0.000 0.296 333 A C -1.764 175.848 177.584 0.047 0.000 1.205 333 A CA -0.521 51.478 52.037 -0.064 0.000 0.671 333 A CB 1.363 20.251 19.000 -0.186 0.000 1.301 333 A HN 0.363 nan 8.150 nan 0.000 0.450 334 Y N -2.936 117.380 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.397 4.550 -0.009 0.000 0.347 334 Y C 0.464 176.434 175.900 0.117 0.000 1.019 334 Y CA -0.192 57.955 58.100 0.079 0.000 1.032 334 Y CB 1.847 40.362 38.460 0.090 0.000 1.284 334 Y HN 0.635 nan 8.280 nan 0.000 0.466 335 S N 0.427 116.310 115.700 0.305 0.000 3.050 335 S HA 0.408 4.872 4.470 -0.009 0.000 0.261 335 S C 0.830 175.558 174.600 0.212 0.000 1.057 335 S CA 0.662 59.005 58.200 0.239 0.000 1.012 335 S CB -0.278 62.977 63.200 0.091 0.000 0.919 335 S HN 1.984 nan 8.310 nan 0.000 0.429 336 A N 1.247 124.141 122.820 0.123 0.000 3.168 336 A HA -0.141 4.173 4.320 -0.009 0.000 0.249 336 A C 0.604 178.217 177.584 0.048 0.000 1.280 336 A CA 1.866 53.931 52.037 0.047 0.000 1.128 336 A CB -2.077 16.924 19.000 0.002 0.000 1.160 336 A HN 0.974 nan 8.150 nan 0.000 0.900 337 R N -3.329 117.210 120.500 0.064 0.000 4.837 337 R HA 0.203 4.537 4.340 -0.009 0.000 0.225 337 R C 0.250 176.581 176.300 0.053 0.000 0.896 337 R CA -0.108 56.024 56.100 0.054 0.000 0.587 337 R CB -0.630 29.699 30.300 0.049 0.000 2.075 337 R HN 0.805 nan 8.270 nan 0.000 0.355 338 N N 2.370 121.096 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.153 175.686 175.510 0.039 0.000 0.971 338 N CA 0.993 54.064 53.050 0.035 0.000 0.861 338 N CB 0.027 38.522 38.487 0.014 0.000 0.925 338 N HN 0.442 nan 8.380 nan 0.000 0.585 339 R N 0.788 121.313 120.500 0.042 0.000 3.564 339 R HA -0.070 4.265 4.340 -0.009 0.000 0.211 339 R C 1.116 177.445 176.300 0.048 0.000 0.862 339 R CA 1.299 57.425 56.100 0.043 0.000 1.169 339 R CB -1.030 29.289 30.300 0.033 0.000 0.784 339 R HN 0.399 nan 8.270 nan 0.000 0.444 340 S N -2.725 113.005 115.700 0.051 0.000 1.929 340 S HA -0.239 4.226 4.470 -0.009 0.000 0.234 340 S C 0.145 174.791 174.600 0.077 0.000 1.022 340 S CA 1.342 59.587 58.200 0.076 0.000 1.520 340 S CB -1.821 61.431 63.200 0.086 0.000 1.942 340 S HN 1.288 nan 8.310 nan 0.000 0.555 341 A N 1.866 124.725 122.820 0.065 0.000 2.410 341 A HA 0.584 4.898 4.320 -0.009 0.000 0.292 341 A C 1.171 178.813 177.584 0.096 0.000 1.232 341 A CA 0.812 52.888 52.037 0.066 0.000 0.893 341 A CB 0.115 19.144 19.000 0.050 0.000 1.131 341 A HN 1.364 nan 8.150 nan 0.000 0.530 342 S N 2.606 118.388 115.700 0.137 0.000 2.547 342 S HA 0.079 4.544 4.470 -0.009 0.000 0.235 342 S C 0.501 175.212 174.600 0.186 0.000 0.980 342 S CA 0.521 58.849 58.200 0.212 0.000 0.941 342 S CB -0.351 63.061 63.200 0.353 0.000 0.763 342 S HN 0.546 nan 8.310 nan 0.000 0.532 343 I N 1.700 122.366 120.570 0.161 0.000 2.439 343 I HA 0.451 4.615 4.170 -0.009 0.000 0.285 343 I C -0.267 175.938 176.117 0.146 0.000 1.021 343 I CA -0.447 60.949 61.300 0.159 0.000 1.091 343 I CB 1.811 39.948 38.000 0.229 0.000 1.242 343 I HN 0.138 nan 8.210 nan 0.000 0.439 344 R N 7.378 127.926 120.500 0.080 0.000 2.437 344 R HA 0.535 4.869 4.340 -0.009 0.000 0.310 344 R C -0.622 175.692 176.300 0.023 0.000 0.955 344 R CA -0.628 55.510 56.100 0.065 0.000 0.851 344 R CB 1.297 31.616 30.300 0.032 0.000 1.161 344 R HN 0.580 nan 8.270 nan 0.000 0.446 345 I N 3.780 124.375 120.570 0.042 0.000 2.310 345 I HA 0.444 4.609 4.170 -0.009 0.000 0.287 345 I C -2.477 173.600 176.117 -0.066 0.000 1.073 345 I CA -3.252 58.030 61.300 -0.030 0.000 1.216 345 I CB 0.256 38.247 38.000 -0.016 0.000 1.415 345 I HN 0.459 nan 8.210 nan 0.000 0.480 346 P HA 0.012 nan 4.420 nan 0.000 0.270 346 P C 0.613 177.854 177.300 -0.098 0.000 1.223 346 P CA 0.017 63.061 63.100 -0.093 0.000 0.785 346 P CB 1.522 33.134 31.700 -0.148 0.000 0.923 347 V N 2.378 122.248 119.914 -0.074 0.000 4.170 347 V HA -0.097 4.017 4.120 -0.009 0.000 0.295 347 V C 1.158 177.198 176.094 -0.091 0.000 1.025 347 V CA 1.784 64.036 62.300 -0.079 0.000 1.092 347 V CB 0.096 31.887 31.823 -0.053 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.425 117.440 119.914 -0.082 0.000 4.732 348 V HA 0.772 4.887 4.120 -0.009 0.000 0.145 348 V C 1.036 177.087 176.094 -0.072 0.000 1.249 348 V CA 1.045 63.294 62.300 -0.086 0.000 1.164 348 V CB -0.545 31.221 31.823 -0.095 0.000 1.415 348 V HN 2.718 nan 8.190 nan 0.000 0.617 349 A N 0.801 123.584 122.820 -0.062 0.000 4.951 349 A HA -0.136 4.179 4.320 -0.009 0.000 0.255 349 A C 0.714 178.267 177.584 -0.052 0.000 2.318 349 A CA 0.843 52.849 52.037 -0.051 0.000 0.714 349 A CB -2.419 16.552 19.000 -0.048 0.000 1.005 349 A HN 2.164 nan 8.150 nan 0.000 0.316 350 S N 2.613 118.282 115.700 -0.052 0.000 2.555 350 S HA 0.384 4.849 4.470 -0.009 0.000 0.293 350 S C -0.888 173.675 174.600 -0.062 0.000 1.248 350 S CA -0.025 58.144 58.200 -0.052 0.000 1.096 350 S CB 0.589 63.757 63.200 -0.055 0.000 0.881 350 S HN 0.763 nan 8.310 nan 0.000 0.498 351 P HA -0.156 nan 4.420 nan 0.000 0.221 351 P C 1.204 178.467 177.300 -0.062 0.000 1.145 351 P CA 0.694 63.762 63.100 -0.052 0.000 0.795 351 P CB 0.171 31.849 31.700 -0.037 0.000 0.775 352 K N 0.513 120.876 120.400 -0.062 0.000 2.144 352 K HA -0.124 4.191 4.320 -0.009 0.000 0.209 352 K C 1.177 177.713 176.600 -0.106 0.000 1.047 352 K CA 1.434 57.678 56.287 -0.071 0.000 0.927 352 K CB -0.577 31.886 32.500 -0.062 0.000 0.716 352 K HN 0.173 nan 8.250 nan 0.000 0.454 353 A N 1.428 124.175 122.820 -0.121 0.000 2.893 353 A HA 0.425 4.739 4.320 -0.009 0.000 0.333 353 A C -0.779 176.712 177.584 -0.155 0.000 1.152 353 A CA -0.667 51.267 52.037 -0.171 0.000 0.782 353 A CB 0.547 19.427 19.000 -0.200 0.000 1.108 353 A HN 0.054 nan 8.150 nan 0.000 0.469 354 R N 1.142 121.557 120.500 -0.141 0.000 2.514 354 R HA 0.825 5.160 4.340 -0.009 0.000 0.301 354 R C -0.235 175.977 176.300 -0.147 0.000 0.962 354 R CA -0.216 55.814 56.100 -0.117 0.000 0.882 354 R CB 0.759 31.019 30.300 -0.067 0.000 1.143 354 R HN 0.739 nan 8.270 nan 0.000 0.452 355 R N 3.046 123.444 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.897 4.340 -0.009 0.000 0.258 355 R C -1.065 175.140 176.300 -0.158 0.000 1.172 355 R CA -0.863 55.098 56.100 -0.232 0.000 1.003 355 R CB 0.622 30.716 30.300 -0.343 0.000 1.326 355 R HN 0.330 nan 8.270 nan 0.000 0.449 356 I N 1.039 121.495 120.570 -0.190 0.000 2.447 356 I HA 0.316 4.480 4.170 -0.009 0.000 0.287 356 I C -0.918 175.140 176.117 -0.098 0.000 1.023 356 I CA -0.454 60.798 61.300 -0.080 0.000 1.083 356 I CB 1.778 39.804 38.000 0.043 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.472 126.637 120.200 -0.059 0.000 2.114 357 E HA 0.390 4.734 4.350 -0.009 0.000 0.266 357 E C -1.150 175.470 176.600 0.033 0.000 0.896 357 E CA -0.487 55.967 56.400 0.090 0.000 0.750 357 E CB 1.783 31.561 29.700 0.130 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.754 124.676 119.914 0.014 0.000 2.311 358 V HA 0.543 4.657 4.120 -0.009 0.000 0.275 358 V C -1.103 174.831 176.094 -0.268 0.000 1.022 358 V CA -0.661 61.572 62.300 -0.111 0.000 0.830 358 V CB 0.558 32.306 31.823 -0.125 0.000 1.012 358 V HN 0.567 nan 8.190 nan 0.000 0.452 359 R N 6.559 126.915 120.500 -0.241 0.000 2.255 359 R HA 0.771 5.105 4.340 -0.009 0.000 0.326 359 R C -0.103 176.199 176.300 0.003 0.000 0.986 359 R CA -0.109 55.851 56.100 -0.233 0.000 0.847 359 R CB 0.732 30.669 30.300 -0.605 0.000 1.111 359 R HN 0.918 nan 8.270 nan 0.000 0.452 360 F N -2.452 117.552 119.950 0.090 0.000 2.093 360 F HA 0.258 4.779 4.527 -0.010 0.000 0.443 360 F C -2.376 173.459 175.800 0.058 0.000 0.870 360 F CA -0.911 57.132 58.000 0.072 0.000 0.787 360 F CB -0.436 38.603 39.000 0.065 0.000 1.238 360 F HN 0.253 nan 8.300 nan 0.000 0.522 361 P HA 0.192 nan 4.420 nan 0.000 0.266 361 P C -1.237 176.133 177.300 0.117 0.000 1.195 361 P CA 0.765 63.946 63.100 0.136 0.000 0.768 361 P CB 0.644 32.338 31.700 -0.010 0.000 0.838 362 D N 1.844 122.294 120.400 0.084 0.000 2.619 362 D HA 0.290 4.925 4.640 -0.009 0.000 0.241 362 D C -2.152 174.184 176.300 0.061 0.000 1.087 362 D CA -2.447 51.602 54.000 0.083 0.000 0.851 362 D CB 0.619 41.470 40.800 0.085 0.000 1.474 362 D HN 0.075 nan 8.370 nan 0.000 0.478 363 P HA -0.258 nan 4.420 nan 0.000 0.223 363 P C 0.722 178.047 177.300 0.042 0.000 1.138 363 P CA 1.147 64.304 63.100 0.094 0.000 0.787 363 P CB -0.099 31.795 31.700 0.324 0.000 0.752 364 A N -1.684 121.169 122.820 0.056 0.000 2.337 364 A HA 0.496 4.811 4.320 -0.009 0.000 0.227 364 A C 1.074 178.656 177.584 -0.003 0.000 1.259 364 A CA 0.193 52.257 52.037 0.046 0.000 0.870 364 A CB -0.265 18.783 19.000 0.080 0.000 0.927 364 A HN 0.271 nan 8.150 nan 0.000 0.497 365 A N 0.603 123.380 122.820 -0.072 0.000 2.330 365 A HA 0.580 4.894 4.320 -0.009 0.000 0.329 365 A C -0.563 176.910 177.584 -0.185 0.000 1.135 365 A CA -0.939 51.043 52.037 -0.091 0.000 0.817 365 A CB 0.417 19.356 19.000 -0.102 0.000 1.269 365 A HN 0.391 nan 8.150 nan 0.000 0.469 366 N N 2.162 120.780 118.700 -0.136 0.000 2.416 366 N HA 0.216 4.951 4.740 -0.009 0.000 0.265 366 N C -2.527 172.729 175.510 -0.424 0.000 1.195 366 N CA -1.865 51.054 53.050 -0.219 0.000 0.943 366 N CB 0.172 38.612 38.487 -0.078 0.000 1.115 366 N HN 0.183 nan 8.380 nan 0.000 0.481 367 P HA -0.225 nan 4.420 nan 0.000 0.218 367 P C 0.738 177.512 177.300 -0.877 0.000 1.150 367 P CA 1.490 63.888 63.100 -1.169 0.000 0.841 367 P CB -0.042 31.145 31.700 -0.855 0.000 0.784 368 Y N -0.689 119.428 120.300 -0.305 0.000 2.034 368 Y HA -0.229 4.315 4.550 -0.009 0.000 0.269 368 Y C 2.526 178.340 175.900 -0.143 0.000 1.125 368 Y CA 0.614 58.626 58.100 -0.147 0.000 1.097 368 Y CB -1.312 37.093 38.460 -0.091 0.000 0.978 368 Y HN -0.194 nan 8.280 nan 0.000 0.480 369 L N -0.599 120.656 121.223 0.052 0.000 1.971 369 L HA -0.340 3.995 4.340 -0.009 0.000 0.215 369 L C 2.835 179.722 176.870 0.028 0.000 1.072 369 L CA 1.529 56.410 54.840 0.069 0.000 0.758 369 L CB -1.294 40.774 42.059 0.014 0.000 0.889 369 L HN 0.549 nan 8.230 nan 0.000 0.433 370 C N 0.613 119.833 119.300 -0.132 0.000 2.359 370 C HA -0.280 4.175 4.460 -0.009 0.000 0.277 370 C C 2.758 177.718 174.990 -0.050 0.000 1.192 370 C CA 1.205 60.130 59.018 -0.154 0.000 1.759 370 C CB -1.137 26.375 27.740 -0.381 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.508 121.328 119.950 -0.216 0.000 2.043 371 F HA -0.178 4.343 4.527 -0.009 0.000 0.297 371 F C 2.749 178.489 175.800 -0.101 0.000 1.121 371 F CA 1.316 58.991 58.000 -0.541 0.000 1.199 371 F CB -1.008 37.435 39.000 -0.928 0.000 0.968 371 F HN 0.420 nan 8.300 nan 0.000 0.478 372 A N 0.724 123.655 122.820 0.185 0.000 1.859 372 A HA -0.330 3.984 4.320 -0.009 0.000 0.218 372 A C 2.365 180.126 177.584 0.294 0.000 1.242 372 A CA 2.654 54.819 52.037 0.214 0.000 0.661 372 A CB -1.588 17.485 19.000 0.121 0.000 0.842 372 A HN 0.401 nan 8.150 nan 0.000 0.455 373 A N -1.307 121.699 122.820 0.310 0.000 1.927 373 A HA -0.133 4.182 4.320 -0.009 0.000 0.220 373 A C 2.104 179.899 177.584 0.352 0.000 1.185 373 A CA 2.023 54.232 52.037 0.288 0.000 0.639 373 A CB -0.651 18.448 19.000 0.164 0.000 0.820 373 A HN 0.490 nan 8.150 nan 0.000 0.451 374 L N -0.422 121.017 121.223 0.361 0.000 1.956 374 L HA -0.191 4.144 4.340 -0.009 0.000 0.216 374 L C 2.509 179.638 176.870 0.432 0.000 1.073 374 L CA 2.012 57.112 54.840 0.435 0.000 0.762 374 L CB -1.299 41.107 42.059 0.578 0.000 0.889 374 L HN 0.512 nan 8.230 nan 0.000 0.433 375 L N -1.130 120.422 121.223 0.548 0.000 1.951 375 L HA -0.329 4.006 4.340 -0.009 0.000 0.222 375 L C 2.618 179.663 176.870 0.292 0.000 1.078 375 L CA 2.096 57.239 54.840 0.505 0.000 0.778 375 L CB -0.484 41.899 42.059 0.540 0.000 0.893 375 L HN 0.319 nan 8.230 nan 0.000 0.436 376 M N -0.468 119.291 119.600 0.265 0.000 2.146 376 M HA -0.299 4.175 4.480 -0.009 0.000 0.251 376 M C 2.248 178.707 176.300 0.264 0.000 1.083 376 M CA 2.305 57.710 55.300 0.176 0.000 1.076 376 M CB -1.572 31.104 32.600 0.127 0.000 1.332 376 M HN 0.542 nan 8.290 nan 0.000 0.400 377 A N -0.807 122.210 122.820 0.329 0.000 1.831 377 A HA 0.144 4.459 4.320 -0.009 0.000 0.213 377 A C 2.349 179.920 177.584 -0.021 0.000 1.223 377 A CA 1.766 53.930 52.037 0.211 0.000 0.604 377 A CB -1.631 17.425 19.000 0.094 0.000 0.878 377 A HN 0.476 nan 8.150 nan 0.000 0.450 378 G N 0.660 109.288 108.800 -0.285 0.000 2.873 378 G HA2 -0.403 3.551 3.960 -0.009 0.000 0.233 378 G HA3 -0.403 3.551 3.960 -0.009 0.000 0.233 378 G C 1.380 175.835 174.900 -0.741 0.000 1.124 378 G CA 2.395 46.764 45.100 -1.219 0.000 0.747 378 G HN 1.040 nan 8.290 nan 0.000 0.644 379 L N -0.227 120.879 121.223 -0.195 0.000 2.162 379 L HA 0.285 4.619 4.340 -0.009 0.000 0.205 379 L C 1.982 178.928 176.870 0.126 0.000 1.086 379 L CA 2.146 57.054 54.840 0.113 0.000 0.778 379 L CB -1.300 40.932 42.059 0.288 0.000 0.928 379 L HN 0.253 nan 8.230 nan 0.000 0.446 380 D N 0.245 120.732 120.400 0.145 0.000 2.271 380 D HA -0.144 4.491 4.640 -0.009 0.000 0.207 380 D C 2.038 178.428 176.300 0.151 0.000 0.983 380 D CA 1.573 55.677 54.000 0.172 0.000 0.878 380 D CB -0.256 40.676 40.800 0.220 0.000 0.920 380 D HN 0.459 nan 8.370 nan 0.000 0.479 381 G N 0.401 109.266 108.800 0.109 0.000 2.456 381 G HA2 -0.133 3.821 3.960 -0.009 0.000 0.213 381 G HA3 -0.133 3.821 3.960 -0.009 0.000 0.213 381 G C 1.621 176.663 174.900 0.237 0.000 1.215 381 G CA 0.412 45.590 45.100 0.131 0.000 0.805 381 G HN 0.275 nan 8.290 nan 0.000 0.537 382 I N 0.824 121.521 120.570 0.211 0.000 2.147 382 I HA -0.181 3.984 4.170 -0.009 0.000 0.245 382 I C 2.403 178.547 176.117 0.045 0.000 1.059 382 I CA 1.476 62.891 61.300 0.192 0.000 1.320 382 I CB -0.432 37.687 38.000 0.198 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.121 121.578 120.400 0.095 0.000 2.345 383 K HA -0.126 4.188 4.320 -0.009 0.000 0.247 383 K C 0.679 177.318 176.600 0.065 0.000 0.935 383 K CA 0.445 56.776 56.287 0.073 0.000 1.019 383 K CB -0.748 31.824 32.500 0.120 0.000 1.182 383 K HN 0.455 nan 8.250 nan 0.000 0.677 384 N N 2.327 121.083 118.700 0.094 0.000 2.396 384 N HA -0.096 4.639 4.740 -0.009 0.000 0.287 384 N C 0.236 175.838 175.510 0.154 0.000 1.316 384 N CA 0.370 53.478 53.050 0.097 0.000 0.972 384 N CB 0.019 38.559 38.487 0.088 0.000 1.341 384 N HN 0.449 nan 8.380 nan 0.000 0.487 385 K N 1.779 122.284 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.084 177.005 176.600 0.534 0.000 1.071 385 K CA 1.303 57.822 56.287 0.387 0.000 0.377 385 K CB -1.056 31.587 32.500 0.238 0.000 0.613 385 K HN 0.540 nan 8.250 nan 0.000 0.922 386 I N 0.949 121.670 120.570 0.252 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.872 175.216 176.117 -0.049 0.000 1.852 386 I CA 1.654 63.012 61.300 0.098 0.000 2.037 386 I CB -0.234 37.822 38.000 0.094 0.000 3.778 386 I HN 0.744 nan 8.210 nan 0.000 0.169 387 H N 8.858 127.826 119.070 -0.170 0.000 3.096 387 H HA 0.356 4.907 4.556 -0.009 0.000 0.335 387 H C -2.151 173.094 175.328 -0.138 0.000 0.990 387 H CA -1.294 54.592 56.048 -0.270 0.000 1.393 387 H CB 1.929 31.531 29.762 -0.267 0.000 1.742 387 H HN 0.389 nan 8.280 nan 0.000 0.501 388 P HA -0.262 nan 4.420 nan 0.000 0.221 388 P C 0.888 177.972 177.300 -0.360 0.000 1.107 388 P CA 2.601 65.491 63.100 -0.350 0.000 0.986 388 P CB 0.068 31.557 31.700 -0.353 0.000 0.774 389 G N -1.314 106.997 108.800 -0.816 0.000 2.464 389 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G C -0.886 173.946 174.900 -0.114 0.000 1.186 389 G CA 0.012 44.947 45.100 -0.275 0.000 1.010 389 G HN 0.417 nan 8.290 nan 0.000 0.585 390 E N 2.447 122.557 120.200 -0.151 0.000 2.280 390 E HA 0.634 4.979 4.350 -0.009 0.000 0.264 390 E C -1.626 174.582 176.600 -0.654 0.000 1.064 390 E CA -1.143 55.096 56.400 -0.268 0.000 0.900 390 E CB 1.050 30.623 29.700 -0.212 0.000 1.123 390 E HN 0.481 nan 8.360 nan 0.000 0.418 391 P HA 0.051 nan 4.420 nan 0.000 0.277 391 P C 0.217 177.219 177.300 -0.497 0.000 1.271 391 P CA -0.425 62.037 63.100 -1.065 0.000 0.795 391 P CB 0.818 32.165 31.700 -0.589 0.000 1.101 392 M N 0.645 120.032 119.600 -0.356 0.000 2.214 392 M HA -0.078 4.396 4.480 -0.009 0.000 0.257 392 M C 0.451 176.676 176.300 -0.125 0.000 1.125 392 M CA 1.921 57.106 55.300 -0.192 0.000 1.099 392 M CB -2.091 30.435 32.600 -0.123 0.000 1.209 392 M HN 0.425 nan 8.290 nan 0.000 0.448 393 D N -0.595 119.764 120.400 -0.067 0.000 2.978 393 D HA -0.175 4.460 4.640 -0.009 0.000 0.205 393 D C -0.404 175.861 176.300 -0.058 0.000 1.093 393 D CA 0.997 54.977 54.000 -0.035 0.000 1.006 393 D CB -1.029 39.758 40.800 -0.021 0.000 1.116 393 D HN 0.407 nan 8.370 nan 0.000 0.419 394 K N 0.420 120.772 120.400 -0.080 0.000 2.752 394 K HA 0.258 4.572 4.320 -0.009 0.000 0.199 394 K C -0.625 175.908 176.600 -0.112 0.000 1.069 394 K CA -0.734 55.483 56.287 -0.118 0.000 1.033 394 K CB 0.954 33.380 32.500 -0.124 0.000 1.229 394 K HN 0.032 nan 8.250 nan 0.000 0.572 395 N N 2.657 121.304 118.700 -0.089 0.000 2.357 395 N HA -0.106 4.628 4.740 -0.009 0.000 0.257 395 N C 1.373 176.897 175.510 0.023 0.000 1.250 395 N CA 0.093 53.146 53.050 0.004 0.000 0.862 395 N CB 0.442 38.989 38.487 0.100 0.000 1.066 395 N HN 0.602 nan 8.380 nan 0.000 0.468 396 L N 5.822 127.095 121.223 0.084 0.000 2.645 396 L HA -0.449 3.886 4.340 -0.009 0.000 0.241 396 L C 1.429 178.389 176.870 0.149 0.000 2.000 396 L CA 2.604 57.513 54.840 0.115 0.000 0.772 396 L CB -1.266 40.892 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.731 121.055 120.300 0.041 0.000 3.091 397 Y HA -0.290 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.579 175.330 175.900 0.015 0.000 1.070 397 Y CA 0.398 58.515 58.100 0.029 0.000 1.389 397 Y CB -1.648 36.836 38.460 0.040 0.000 1.135 397 Y HN 0.435 nan 8.280 nan 0.000 0.684 398 D N 2.733 123.234 120.400 0.168 0.000 2.392 398 D HA 0.190 4.825 4.640 -0.009 0.000 0.228 398 D C 0.364 176.707 176.300 0.072 0.000 1.074 398 D CA -0.341 53.716 54.000 0.095 0.000 0.838 398 D CB 1.432 42.235 40.800 0.004 0.000 1.067 398 D HN 0.491 nan 8.370 nan 0.000 0.511 399 L N 4.393 125.663 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.582 175.312 176.870 0.041 0.000 1.050 399 L CA 0.138 55.007 54.840 0.050 0.000 0.670 399 L CB -0.836 41.242 42.059 0.032 0.000 1.178 399 L HN 0.277 nan 8.230 nan 0.000 0.733 400 P HA -0.360 nan 4.420 nan 0.000 0.231 400 P C -1.349 175.968 177.300 0.028 0.000 0.982 400 P CA 3.263 66.388 63.100 0.040 0.000 1.072 400 P CB -1.478 30.239 31.700 0.027 0.000 0.706 401 P HA -0.122 nan 4.420 nan 0.000 0.206 401 P C 0.698 178.004 177.300 0.011 0.000 1.085 401 P CA 0.787 63.893 63.100 0.010 0.000 0.746 401 P CB -0.496 31.208 31.700 0.007 0.000 0.586 402 E N -0.029 120.175 120.200 0.008 0.000 2.405 402 E HA -0.318 4.026 4.350 -0.009 0.000 0.240 402 E C -0.198 176.401 176.600 -0.001 0.000 1.269 402 E CA 1.001 57.404 56.400 0.005 0.000 0.716 402 E CB -1.002 28.706 29.700 0.012 0.000 1.228 402 E HN 0.352 nan 8.360 nan 0.000 0.393 403 E N -4.555 115.644 120.200 -0.003 0.000 3.760 403 E HA -0.377 3.967 4.350 -0.009 0.000 0.317 403 E C 1.076 177.671 176.600 -0.008 0.000 0.730 403 E CA 1.516 57.911 56.400 -0.008 0.000 1.106 403 E CB -1.967 27.725 29.700 -0.013 0.000 1.574 403 E HN 0.585 nan 8.360 nan 0.000 0.451 404 A N 1.390 124.209 122.820 -0.001 0.000 1.978 404 A HA -0.242 4.072 4.320 -0.009 0.000 0.220 404 A C 2.169 179.758 177.584 0.009 0.000 1.170 404 A CA 2.477 54.517 52.037 0.005 0.000 0.636 404 A CB -0.530 18.484 19.000 0.023 0.000 0.810 404 A HN 0.489 nan 8.150 nan 0.000 0.448 405 K N -0.075 120.329 120.400 0.008 0.000 2.097 405 K HA -0.100 4.214 4.320 -0.009 0.000 0.205 405 K C 1.838 178.437 176.600 -0.003 0.000 1.050 405 K CA 1.449 57.739 56.287 0.005 0.000 0.938 405 K CB -0.266 32.236 32.500 0.003 0.000 0.718 405 K HN 0.432 nan 8.250 nan 0.000 0.442 406 E N 1.188 121.384 120.200 -0.007 0.000 2.072 406 E HA -0.139 4.205 4.350 -0.009 0.000 0.191 406 E C 0.551 177.141 176.600 -0.017 0.000 0.985 406 E CA 0.255 56.647 56.400 -0.013 0.000 0.801 406 E CB 0.002 29.693 29.700 -0.015 0.000 0.750 406 E HN 0.310 nan 8.360 nan 0.000 0.452 407 I N 3.156 123.716 120.570 -0.017 0.000 2.989 407 I HA -0.103 4.062 4.170 -0.009 0.000 0.311 407 I C -2.053 174.053 176.117 -0.019 0.000 1.221 407 I CA -0.988 60.300 61.300 -0.021 0.000 1.449 407 I CB 0.063 38.054 38.000 -0.015 0.000 1.325 407 I HN -0.042 nan 8.210 nan 0.000 0.557 408 P HA 0.052 nan 4.420 nan 0.000 0.263 408 P C -0.856 176.431 177.300 -0.021 0.000 1.195 408 P CA 0.131 63.215 63.100 -0.028 0.000 0.762 408 P CB 0.399 32.079 31.700 -0.034 0.000 0.799 409 Q N 1.545 121.330 119.800 -0.025 0.000 2.348 409 Q HA 0.237 4.572 4.340 -0.009 0.000 0.271 409 Q C 0.307 176.276 176.000 -0.051 0.000 1.067 409 Q CA -0.929 54.860 55.803 -0.024 0.000 0.839 409 Q CB 2.043 30.774 28.738 -0.010 0.000 1.354 409 Q HN 0.107 nan 8.270 nan 0.000 0.447 410 V N 1.791 121.666 119.914 -0.066 0.000 3.488 410 V HA -0.064 4.051 4.120 -0.009 0.000 0.286 410 V C 0.813 176.842 176.094 -0.108 0.000 1.206 410 V CA 1.557 63.760 62.300 -0.162 0.000 1.238 410 V CB -1.726 29.971 31.823 -0.210 0.000 1.004 410 V HN 0.940 nan 8.190 nan 0.000 0.445 411 A N -0.321 122.466 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.206 178.795 177.584 0.009 0.000 1.413 411 A CA 0.648 52.669 52.037 -0.027 0.000 0.866 411 A CB -2.271 16.716 19.000 -0.021 0.000 1.032 411 A HN 1.611 nan 8.150 nan 0.000 0.642 412 G N -0.702 108.129 108.800 0.052 0.000 2.115 412 G HA2 0.475 4.430 3.960 -0.009 0.000 0.244 412 G HA3 0.475 4.430 3.960 -0.009 0.000 0.244 412 G C 0.458 175.243 174.900 -0.191 0.000 1.105 412 G CA 1.113 46.283 45.100 0.116 0.000 0.893 412 G HN 2.104 nan 8.290 nan 0.000 0.443 413 S N 1.418 116.647 115.700 -0.785 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.955 174.968 174.600 -0.979 0.000 0.417 413 S CA 0.032 57.653 58.200 -0.965 0.000 1.418 413 S CB -1.561 61.430 63.200 -0.347 0.000 0.841 413 S HN 1.055 nan 8.310 nan 0.000 1.109 414 L N 1.838 122.327 121.223 -1.224 0.000 2.199 414 L HA -0.406 3.929 4.340 -0.009 0.000 0.248 414 L C 2.577 179.317 176.870 -0.217 0.000 1.116 414 L CA 2.873 57.457 54.840 -0.428 0.000 0.843 414 L CB -0.506 41.530 42.059 -0.038 0.000 0.961 414 L HN 0.978 nan 8.230 nan 0.000 0.441 415 E N -0.410 119.699 120.200 -0.152 0.000 2.246 415 E HA -0.422 3.922 4.350 -0.009 0.000 0.232 415 E C 1.831 178.378 176.600 -0.089 0.000 1.087 415 E CA 2.582 58.925 56.400 -0.093 0.000 0.964 415 E CB -0.425 29.224 29.700 -0.086 0.000 0.827 415 E HN 0.623 nan 8.360 nan 0.000 0.476 416 E N -0.314 119.808 120.200 -0.130 0.000 2.048 416 E HA -0.315 4.029 4.350 -0.009 0.000 0.202 416 E C 2.005 178.565 176.600 -0.067 0.000 1.021 416 E CA 1.805 58.142 56.400 -0.105 0.000 0.825 416 E CB -0.443 29.174 29.700 -0.139 0.000 0.756 416 E HN 0.430 nan 8.360 nan 0.000 0.454 417 A N 1.275 124.040 122.820 -0.091 0.000 1.883 417 A HA -0.203 4.112 4.320 -0.009 0.000 0.217 417 A C 2.325 179.941 177.584 0.053 0.000 1.186 417 A CA 1.504 53.550 52.037 0.015 0.000 0.624 417 A CB -0.866 18.198 19.000 0.107 0.000 0.822 417 A HN 0.423 nan 8.150 nan 0.000 0.444 418 L N -0.569 120.674 121.223 0.035 0.000 1.997 418 L HA -0.310 4.025 4.340 -0.009 0.000 0.216 418 L C 2.383 179.280 176.870 0.045 0.000 1.074 418 L CA 2.537 57.409 54.840 0.053 0.000 0.763 418 L CB -1.228 40.840 42.059 0.015 0.000 0.890 418 L HN 0.496 nan 8.230 nan 0.000 0.434 419 N N -0.237 118.473 118.700 0.017 0.000 2.005 419 N HA -0.217 4.517 4.740 -0.009 0.000 0.199 419 N C 1.829 177.359 175.510 0.033 0.000 1.054 419 N CA 1.995 55.054 53.050 0.016 0.000 0.864 419 N CB -0.479 38.005 38.487 -0.005 0.000 1.063 419 N HN 0.399 nan 8.380 nan 0.000 0.428 420 A N 1.175 124.015 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.219 179.850 177.584 0.078 0.000 1.464 420 A CA 2.297 54.365 52.037 0.052 0.000 0.717 420 A CB -1.460 17.574 19.000 0.056 0.000 0.848 420 A HN 0.439 nan 8.150 nan 0.000 0.477 421 L N -0.833 120.441 121.223 0.086 0.000 2.051 421 L HA -0.290 4.044 4.340 -0.009 0.000 0.214 421 L C 2.324 179.225 176.870 0.051 0.000 1.076 421 L CA 2.635 57.522 54.840 0.078 0.000 0.758 421 L CB -0.476 41.627 42.059 0.074 0.000 0.890 421 L HN 0.633 nan 8.230 nan 0.000 0.433 422 D N -0.657 119.773 120.400 0.050 0.000 2.158 422 D HA -0.214 4.420 4.640 -0.009 0.000 0.197 422 D C 1.905 178.227 176.300 0.037 0.000 0.995 422 D CA 1.563 55.586 54.000 0.037 0.000 0.846 422 D CB 0.114 40.933 40.800 0.031 0.000 0.941 422 D HN 0.252 nan 8.370 nan 0.000 0.456 423 L N 0.216 121.468 121.223 0.050 0.000 2.145 423 L HA 0.072 4.406 4.340 -0.009 0.000 0.201 423 L C 2.081 179.004 176.870 0.089 0.000 1.075 423 L CA 1.030 55.905 54.840 0.058 0.000 0.773 423 L CB -0.890 41.200 42.059 0.052 0.000 0.936 423 L HN -0.029 nan 8.230 nan 0.000 0.451 424 D N -0.298 120.182 120.400 0.132 0.000 2.221 424 D HA -0.170 4.465 4.640 -0.009 0.000 0.204 424 D C 1.741 178.155 176.300 0.190 0.000 0.982 424 D CA 0.288 54.432 54.000 0.241 0.000 0.857 424 D CB 0.202 41.217 40.800 0.359 0.000 0.934 424 D HN 0.021 nan 8.370 nan 0.000 0.475 425 R N 0.652 121.174 120.500 0.037 0.000 2.373 425 R HA -0.296 4.038 4.340 -0.009 0.000 0.175 425 R C 1.741 177.934 176.300 -0.178 0.000 0.903 425 R CA 1.737 57.785 56.100 -0.086 0.000 0.256 425 R CB -1.555 28.733 30.300 -0.021 0.000 0.628 425 R HN 0.302 nan 8.270 nan 0.000 0.234 426 E N -0.222 119.958 120.200 -0.033 0.000 2.223 426 E HA -0.250 4.094 4.350 -0.009 0.000 0.249 426 E C 1.834 178.368 176.600 -0.109 0.000 1.008 426 E CA 2.178 58.574 56.400 -0.006 0.000 0.975 426 E CB -1.122 28.648 29.700 0.116 0.000 0.901 426 E HN 0.610 nan 8.360 nan 0.000 0.537 427 F N 0.088 119.958 119.950 -0.133 0.000 2.304 427 F HA -0.215 4.306 4.527 -0.010 0.000 0.301 427 F C 1.866 177.571 175.800 -0.159 0.000 1.052 427 F CA 0.824 58.713 58.000 -0.185 0.000 1.389 427 F CB -0.246 38.486 39.000 -0.447 0.000 1.081 427 F HN 0.027 nan 8.300 nan 0.000 0.538 428 L N 0.913 121.374 121.223 -1.270 0.000 2.062 428 L HA 0.038 4.372 4.340 -0.009 0.000 0.202 428 L C 2.574 179.302 176.870 -0.237 0.000 1.079 428 L CA 1.439 55.734 54.840 -0.908 0.000 0.755 428 L CB -1.598 39.744 42.059 -1.195 0.000 0.913 428 L HN 0.121 nan 8.230 nan 0.000 0.445 429 K N -0.016 120.261 120.400 -0.205 0.000 2.242 429 K HA -0.146 4.168 4.320 -0.009 0.000 0.206 429 K C 0.681 177.256 176.600 -0.042 0.000 1.045 429 K CA 0.955 57.210 56.287 -0.054 0.000 0.930 429 K CB -0.196 32.265 32.500 -0.065 0.000 0.726 429 K HN 0.335 nan 8.250 nan 0.000 0.462 430 A N -0.066 122.702 122.820 -0.086 0.000 2.438 430 A HA 0.422 4.736 4.320 -0.009 0.000 0.280 430 A C 0.989 178.512 177.584 -0.102 0.000 1.160 430 A CA 0.479 52.491 52.037 -0.041 0.000 0.821 430 A CB -0.216 18.777 19.000 -0.012 0.000 1.101 430 A HN 0.512 nan 8.150 nan 0.000 0.515 431 G N 1.265 110.104 108.800 0.066 0.000 2.391 431 G HA2 0.216 4.171 3.960 -0.009 0.000 0.204 431 G HA3 0.216 4.171 3.960 -0.009 0.000 0.204 431 G C 1.416 176.382 174.900 0.110 0.000 1.012 431 G CA 0.855 46.080 45.100 0.208 0.000 0.651 431 G HN 2.556 nan 8.290 nan 0.000 0.494 432 G N -1.388 107.415 108.800 0.006 0.000 2.278 432 G HA2 0.093 4.048 3.960 -0.009 0.000 0.210 432 G HA3 0.093 4.048 3.960 -0.009 0.000 0.210 432 G C 1.079 175.934 174.900 -0.075 0.000 1.000 432 G CA 1.151 46.248 45.100 -0.006 0.000 0.635 432 G HN 2.068 nan 8.290 nan 0.000 0.495 433 V N 1.658 121.493 119.914 -0.131 0.000 2.415 433 V HA 0.537 4.651 4.120 -0.009 0.000 0.252 433 V C -0.148 175.785 176.094 -0.269 0.000 1.043 433 V CA 0.732 62.860 62.300 -0.286 0.000 1.149 433 V CB -1.669 29.986 31.823 -0.280 0.000 1.143 433 V HN 1.082 nan 8.190 nan 0.000 0.478 434 F N 2.814 122.691 119.950 -0.121 0.000 2.164 434 F HA -0.092 4.430 4.527 -0.010 0.000 0.530 434 F C 0.306 176.050 175.800 -0.093 0.000 1.300 434 F CA 0.292 58.216 58.000 -0.127 0.000 1.698 434 F CB -1.314 37.565 39.000 -0.202 0.000 2.723 434 F HN 0.520 nan 8.300 nan 0.000 0.722 435 T N 2.749 117.381 114.554 0.131 0.000 2.874 435 T HA 0.243 4.588 4.350 -0.009 0.000 0.281 435 T C 1.011 175.767 174.700 0.093 0.000 0.994 435 T CA -0.499 61.652 62.100 0.084 0.000 1.015 435 T CB 1.348 70.254 68.868 0.063 0.000 1.028 435 T HN 0.451 nan 8.240 nan 0.000 0.523 436 D N 0.737 121.172 120.400 0.059 0.000 2.087 436 D HA -0.119 4.515 4.640 -0.009 0.000 0.192 436 D C 2.040 178.376 176.300 0.060 0.000 0.993 436 D CA 1.181 55.209 54.000 0.047 0.000 0.828 436 D CB -0.052 40.770 40.800 0.038 0.000 0.968 436 D HN 0.490 nan 8.370 nan 0.000 0.448 437 E N 0.910 121.149 120.200 0.065 0.000 2.081 437 E HA -0.322 4.022 4.350 -0.009 0.000 0.235 437 E C 2.043 178.696 176.600 0.089 0.000 1.043 437 E CA 1.384 57.826 56.400 0.069 0.000 0.924 437 E CB -1.053 28.690 29.700 0.073 0.000 0.821 437 E HN 0.234 nan 8.360 nan 0.000 0.517 438 A N 1.980 124.863 122.820 0.106 0.000 1.883 438 A HA -0.329 3.985 4.320 -0.009 0.000 0.232 438 A C 2.320 180.013 177.584 0.182 0.000 1.671 438 A CA 2.822 54.950 52.037 0.152 0.000 0.748 438 A CB -1.206 17.915 19.000 0.200 0.000 0.850 438 A HN 0.356 nan 8.150 nan 0.000 0.488 439 I N -0.314 120.346 120.570 0.150 0.000 2.068 439 I HA -0.301 3.864 4.170 -0.009 0.000 0.238 439 I C 2.187 178.379 176.117 0.124 0.000 1.046 439 I CA 2.436 63.779 61.300 0.071 0.000 1.306 439 I CB -1.689 36.302 38.000 -0.016 0.000 1.023 439 I HN 0.411 nan 8.210 nan 0.000 0.399 440 D N 0.998 121.450 120.400 0.087 0.000 2.157 440 D HA -0.191 4.443 4.640 -0.009 0.000 0.197 440 D C 2.177 178.523 176.300 0.078 0.000 0.995 440 D CA 1.901 55.943 54.000 0.070 0.000 0.860 440 D CB -0.590 40.240 40.800 0.050 0.000 1.016 440 D HN 0.336 nan 8.370 nan 0.000 0.452 441 A N 0.335 123.197 122.820 0.070 0.000 1.906 441 A HA -0.336 3.978 4.320 -0.009 0.000 0.222 441 A C 2.241 179.866 177.584 0.068 0.000 1.282 441 A CA 2.553 54.620 52.037 0.049 0.000 0.675 441 A CB -1.618 17.408 19.000 0.044 0.000 0.838 441 A HN 0.473 nan 8.150 nan 0.000 0.469 442 Y N 0.652 120.963 120.300 0.019 0.000 1.974 442 Y HA -0.335 4.209 4.550 -0.009 0.000 0.255 442 Y C 2.245 178.155 175.900 0.016 0.000 1.125 442 Y CA 2.195 60.310 58.100 0.026 0.000 1.085 442 Y CB -0.391 38.094 38.460 0.041 0.000 0.957 442 Y HN 0.341 nan 8.280 nan 0.000 0.484 443 I N 0.631 121.253 120.570 0.087 0.000 2.345 443 I HA -0.517 3.647 4.170 -0.009 0.000 0.228 443 I C 2.689 178.728 176.117 -0.130 0.000 0.960 443 I CA 2.132 63.413 61.300 -0.032 0.000 1.262 443 I CB -2.046 35.988 38.000 0.057 0.000 0.969 443 I HN 0.552 nan 8.210 nan 0.000 0.385 444 A N 0.440 123.224 122.820 -0.059 0.000 2.001 444 A HA -0.266 4.048 4.320 -0.009 0.000 0.224 444 A C 2.392 179.923 177.584 -0.088 0.000 1.203 444 A CA 2.279 54.284 52.037 -0.054 0.000 0.667 444 A CB -0.969 18.015 19.000 -0.026 0.000 0.823 444 A HN 0.515 nan 8.150 nan 0.000 0.473 445 L N -1.803 119.335 121.223 -0.142 0.000 2.004 445 L HA -0.127 4.207 4.340 -0.009 0.000 0.205 445 L C 2.795 179.561 176.870 -0.173 0.000 1.089 445 L CA 1.062 55.809 54.840 -0.155 0.000 0.756 445 L CB -0.459 41.487 42.059 -0.188 0.000 0.900 445 L HN 0.263 nan 8.230 nan 0.000 0.440 446 R N 0.065 120.392 120.500 -0.289 0.000 2.153 446 R HA -0.244 4.090 4.340 -0.009 0.000 0.252 446 R C 2.046 178.275 176.300 -0.119 0.000 1.158 446 R CA 1.212 57.180 56.100 -0.220 0.000 0.975 446 R CB -1.311 28.811 30.300 -0.298 0.000 0.871 446 R HN 0.219 nan 8.270 nan 0.000 0.450 447 R N 1.306 121.738 120.500 -0.114 0.000 2.132 447 R HA -0.131 4.204 4.340 -0.009 0.000 0.233 447 R C 2.109 178.378 176.300 -0.052 0.000 1.125 447 R CA 2.035 58.095 56.100 -0.066 0.000 0.914 447 R CB -0.754 29.514 30.300 -0.053 0.000 0.845 447 R HN 0.483 nan 8.270 nan 0.000 0.431 448 E N 0.173 120.343 120.200 -0.051 0.000 2.082 448 E HA -0.302 4.042 4.350 -0.009 0.000 0.215 448 E C 1.860 178.441 176.600 -0.031 0.000 1.048 448 E CA 2.233 58.611 56.400 -0.036 0.000 0.869 448 E CB -0.308 29.372 29.700 -0.035 0.000 0.773 448 E HN 0.550 nan 8.360 nan 0.000 0.466 449 E N 0.776 120.955 120.200 -0.036 0.000 2.048 449 E HA -0.291 4.053 4.350 -0.009 0.000 0.202 449 E C 2.017 178.605 176.600 -0.019 0.000 1.021 449 E CA 1.637 58.022 56.400 -0.025 0.000 0.825 449 E CB -0.405 29.280 29.700 -0.025 0.000 0.756 449 E HN 0.304 nan 8.360 nan 0.000 0.454 450 D N 1.112 121.499 120.400 -0.022 0.000 2.170 450 D HA -0.230 4.405 4.640 -0.009 0.000 0.193 450 D C 1.504 177.793 176.300 -0.018 0.000 1.004 450 D CA 1.985 55.974 54.000 -0.018 0.000 0.860 450 D CB -0.051 40.733 40.800 -0.026 0.000 0.931 450 D HN 0.085 nan 8.370 nan 0.000 0.448 451 D N -0.740 119.648 120.400 -0.020 0.000 2.077 451 D HA -0.149 4.486 4.640 -0.009 0.000 0.197 451 D C 2.053 178.347 176.300 -0.011 0.000 0.983 451 D CA 1.217 55.207 54.000 -0.016 0.000 0.841 451 D CB -0.618 40.172 40.800 -0.017 0.000 0.992 451 D HN 0.157 nan 8.370 nan 0.000 0.450 452 R N 1.031 121.525 120.500 -0.010 0.000 2.159 452 R HA -0.201 4.133 4.340 -0.009 0.000 0.252 452 R C 1.996 178.293 176.300 -0.005 0.000 1.144 452 R CA 1.704 57.801 56.100 -0.006 0.000 0.961 452 R CB -0.914 29.382 30.300 -0.006 0.000 0.877 452 R HN 0.103 nan 8.270 nan 0.000 0.444 453 V N 1.052 120.961 119.914 -0.008 0.000 2.261 453 V HA -0.300 3.814 4.120 -0.009 0.000 0.246 453 V C 2.453 178.549 176.094 0.002 0.000 1.047 453 V CA 2.539 64.837 62.300 -0.004 0.000 1.015 453 V CB -0.633 31.188 31.823 -0.002 0.000 0.642 453 V HN 0.576 nan 8.190 nan 0.000 0.446 454 R N 0.184 120.683 120.500 -0.003 0.000 2.115 454 R HA 0.007 4.342 4.340 -0.009 0.000 0.226 454 R C 1.927 178.225 176.300 -0.003 0.000 1.100 454 R CA 1.366 57.463 56.100 -0.004 0.000 0.980 454 R CB -0.925 29.366 30.300 -0.015 0.000 0.875 454 R HN 0.365 nan 8.270 nan 0.000 0.445 455 M N 1.112 120.710 119.600 -0.003 0.000 2.213 455 M HA -0.023 4.451 4.480 -0.009 0.000 0.263 455 M C 0.115 176.420 176.300 0.009 0.000 1.062 455 M CA 1.241 56.541 55.300 0.000 0.000 1.105 455 M CB -0.190 32.411 32.600 0.001 0.000 1.385 455 M HN 0.030 nan 8.290 nan 0.000 0.417 456 T N 3.200 117.761 114.554 0.012 0.000 2.752 456 T HA 0.219 4.564 4.350 -0.009 0.000 0.295 456 T C -2.213 172.504 174.700 0.029 0.000 0.923 456 T CA -1.124 60.990 62.100 0.023 0.000 1.112 456 T CB 0.152 69.030 68.868 0.017 0.000 0.884 456 T HN 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.111 nan 4.420 nan 0.000 0.271 457 P C -0.655 176.687 177.300 0.070 0.000 1.216 457 P CA -0.288 62.822 63.100 0.016 0.000 0.776 457 P CB 0.457 32.138 31.700 -0.031 0.000 0.881 458 H N 3.958 122.994 119.070 -0.057 0.000 2.527 458 H HA 0.192 4.742 4.556 -0.009 0.000 0.321 458 H C -1.335 173.997 175.328 0.006 0.000 1.087 458 H CA -1.912 54.123 56.048 -0.023 0.000 1.337 458 H CB 1.108 30.839 29.762 -0.052 0.000 1.440 458 H HN 0.232 nan 8.280 nan 0.000 0.490 459 P HA -0.305 nan 4.420 nan 0.000 0.218 459 P C 1.605 179.137 177.300 0.387 0.000 1.165 459 P CA 1.222 64.537 63.100 0.358 0.000 0.922 459 P CB 0.113 31.906 31.700 0.155 0.000 0.794 460 V N -0.114 120.088 119.914 0.481 0.000 2.282 460 V HA -0.297 3.818 4.120 -0.009 0.000 0.249 460 V C 2.386 178.482 176.094 0.003 0.000 1.057 460 V CA 2.114 64.482 62.300 0.113 0.000 1.032 460 V CB -1.303 30.441 31.823 -0.131 0.000 0.645 460 V HN 0.191 nan 8.190 nan 0.000 0.447 461 E N -0.734 119.422 120.200 -0.073 0.000 2.169 461 E HA -0.286 4.059 4.350 -0.009 0.000 0.202 461 E C 1.979 178.488 176.600 -0.151 0.000 1.016 461 E CA 2.042 58.356 56.400 -0.143 0.000 0.817 461 E CB -0.303 29.269 29.700 -0.214 0.000 0.736 461 E HN 0.681 nan 8.360 nan 0.000 0.462 462 F N 0.960 120.963 119.950 0.087 0.000 2.134 462 F HA -0.174 4.348 4.527 -0.008 0.000 0.299 462 F C 2.518 178.326 175.800 0.014 0.000 1.097 462 F CA 0.807 58.862 58.000 0.092 0.000 1.264 462 F CB -0.094 38.930 39.000 0.039 0.000 1.001 462 F HN -0.040 nan 8.300 nan 0.000 0.479 463 E N 0.794 121.080 120.200 0.144 0.000 2.045 463 E HA -0.268 4.076 4.350 -0.009 0.000 0.212 463 E C 2.315 178.866 176.600 -0.082 0.000 1.039 463 E CA 2.227 58.640 56.400 0.023 0.000 0.860 463 E CB -0.722 28.971 29.700 -0.012 0.000 0.776 463 E HN 0.456 nan 8.360 nan 0.000 0.467 464 L N -2.014 119.080 121.223 -0.215 0.000 2.102 464 L HA -0.023 4.311 4.340 -0.009 0.000 0.202 464 L C 2.210 178.478 176.870 -1.002 0.000 1.076 464 L CA 1.335 55.821 54.840 -0.589 0.000 0.761 464 L CB -0.990 40.721 42.059 -0.581 0.000 0.921 464 L HN 0.023 nan 8.230 nan 0.000 0.444 465 Y N -0.853 119.470 120.300 0.038 0.000 2.523 465 Y HA -0.009 4.536 4.550 -0.009 0.000 0.279 465 Y C 2.445 178.407 175.900 0.104 0.000 1.139 465 Y CA -0.064 58.056 58.100 0.034 0.000 1.296 465 Y CB -0.771 37.666 38.460 -0.039 0.000 1.045 465 Y HN 0.146 nan 8.280 nan 0.000 0.538 466 Y N 0.588 120.949 120.300 0.102 0.000 2.026 466 Y HA -0.264 4.281 4.550 -0.008 0.000 0.253 466 Y C 1.821 177.795 175.900 0.123 0.000 1.098 466 Y CA 1.943 60.147 58.100 0.173 0.000 1.074 466 Y CB -0.565 38.026 38.460 0.219 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.018 116.922 115.700 0.341 0.000 4.027 467 S HA 0.173 4.637 4.470 -0.009 0.000 0.188 467 S C -0.231 174.416 174.600 0.079 0.000 1.230 467 S CA 0.025 58.322 58.200 0.161 0.000 0.920 467 S CB -1.299 62.035 63.200 0.224 0.000 1.577 467 S HN 0.334 nan 8.310 nan 0.000 0.445 468 V N 0.000 119.936 119.914 0.037 0.000 2.409 468 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 468 V CA 0.000 62.342 62.300 0.070 0.000 1.235 468 V CB 0.000 31.901 31.823 0.130 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556