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_C 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 1.212 123.840 122.820 -0.320 0.000 1.872 2 A HA 0.097 4.412 4.320 -0.009 0.000 0.214 2 A C 1.802 179.143 177.584 -0.404 0.000 1.187 2 A CA 1.756 53.318 52.037 -0.791 0.000 0.614 2 A CB -1.245 17.114 19.000 -1.068 0.000 0.826 2 A HN 0.813 nan 8.150 nan 0.000 0.442 3 E N -0.213 119.856 120.200 -0.218 0.000 2.136 3 E HA -0.287 4.058 4.350 -0.009 0.000 0.202 3 E C 1.725 178.289 176.600 -0.061 0.000 1.019 3 E CA 1.987 58.328 56.400 -0.098 0.000 0.819 3 E CB -0.680 28.997 29.700 -0.039 0.000 0.739 3 E HN 0.856 nan 8.360 nan 0.000 0.458 4 H N 0.511 119.505 119.070 -0.127 0.000 2.267 4 H HA -0.046 4.505 4.556 -0.009 0.000 0.302 4 H C 2.222 177.511 175.328 -0.065 0.000 1.056 4 H CA 1.961 57.960 56.048 -0.081 0.000 1.269 4 H CB -0.612 29.109 29.762 -0.068 0.000 1.385 4 H HN -0.061 nan 8.280 nan 0.000 0.501 5 V N 0.957 120.780 119.914 -0.150 0.000 2.257 5 V HA -0.370 3.744 4.120 -0.009 0.000 0.257 5 V C 2.807 178.799 176.094 -0.171 0.000 1.077 5 V CA 2.001 64.217 62.300 -0.139 0.000 1.063 5 V CB -0.884 30.874 31.823 -0.109 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.293 121.411 121.223 -0.175 0.000 1.997 6 L HA -0.294 4.040 4.340 -0.009 0.000 0.227 6 L C 2.830 179.632 176.870 -0.113 0.000 1.087 6 L CA 3.237 58.013 54.840 -0.107 0.000 0.797 6 L CB -1.919 40.068 42.059 -0.120 0.000 0.902 6 L HN 0.794 nan 8.230 nan 0.000 0.441 7 T N -2.390 112.056 114.554 -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 2.203 64.207 62.100 -0.160 0.000 1.208 7 T CB -0.665 68.127 68.868 -0.126 0.000 0.864 7 T HN 0.283 nan 8.240 nan 0.000 0.402 8 M N 0.103 119.549 119.600 -0.256 0.000 2.191 8 M HA -0.217 4.258 4.480 -0.009 0.000 0.246 8 M C 2.088 178.435 176.300 0.078 0.000 1.085 8 M CA 2.030 57.285 55.300 -0.074 0.000 1.063 8 M CB -0.515 32.001 32.600 -0.140 0.000 1.336 8 M HN 0.351 nan 8.290 nan 0.000 0.398 9 L N 0.515 121.741 121.223 0.006 0.000 2.079 9 L HA -0.255 4.079 4.340 -0.009 0.000 0.210 9 L C 2.008 178.896 176.870 0.030 0.000 1.081 9 L CA 1.949 56.810 54.840 0.036 0.000 0.752 9 L CB -1.183 40.895 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 1.606 177.081 175.510 -0.059 0.000 1.037 10 N CA 0.205 53.241 53.050 -0.023 0.000 0.892 10 N CB 0.067 38.537 38.487 -0.029 0.000 1.049 10 N HN 0.140 nan 8.380 nan 0.000 0.442 11 E N 1.446 121.590 120.200 -0.094 0.000 2.136 11 E HA -0.190 4.155 4.350 -0.009 0.000 0.202 11 E C 1.178 177.546 176.600 -0.386 0.000 1.019 11 E CA 1.571 57.811 56.400 -0.267 0.000 0.819 11 E CB -0.216 29.303 29.700 -0.302 0.000 0.739 11 E HN 0.578 nan 8.360 nan 0.000 0.458 12 H N -2.457 116.596 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.763 4.556 -0.009 0.000 0.269 12 H C 0.739 176.055 175.328 -0.020 0.000 1.031 12 H CA 0.625 56.660 56.048 -0.021 0.000 1.202 12 H CB 1.271 31.022 29.762 -0.018 0.000 1.511 12 H HN -0.028 nan 8.280 nan 0.000 0.517 13 E N -0.085 120.154 120.200 0.064 0.000 3.859 13 E HA -0.220 4.124 4.350 -0.009 0.000 0.180 13 E C 0.370 176.982 176.600 0.020 0.000 1.098 13 E CA 1.349 57.766 56.400 0.028 0.000 2.483 13 E CB -1.116 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 0.919 120.851 119.914 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 1.843 64.142 62.300 -0.001 0.000 2.115 14 V CB 0.148 31.986 31.823 0.026 0.000 2.500 14 V HN 0.898 nan 8.190 nan 0.000 0.522 15 K N 4.418 124.733 120.400 -0.141 0.000 2.578 15 K HA 0.718 5.032 4.320 -0.009 0.000 0.269 15 K C -0.526 175.927 176.600 -0.244 0.000 0.941 15 K CA -0.094 55.947 56.287 -0.408 0.000 0.847 15 K CB 0.749 32.741 32.500 -0.846 0.000 1.397 15 K HN 1.896 nan 8.250 nan 0.000 0.422 16 F N -1.163 118.792 119.950 0.008 0.000 2.183 16 F HA -0.199 4.322 4.527 -0.009 0.000 0.318 16 F C -0.512 175.316 175.800 0.046 0.000 1.287 16 F CA -0.502 57.524 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 2.750 122.815 119.914 0.252 0.000 2.739 17 V HA 0.507 4.622 4.120 -0.009 0.000 0.293 17 V C -0.992 175.188 176.094 0.143 0.000 1.199 17 V CA 0.483 62.919 62.300 0.227 0.000 0.931 17 V CB 1.547 33.509 31.823 0.231 0.000 1.052 17 V HN 1.082 nan 8.190 nan 0.000 0.441 18 D N 5.378 125.650 120.400 -0.213 0.000 2.192 18 D HA -0.015 4.620 4.640 -0.009 0.000 0.054 18 D C 0.331 175.920 176.300 -1.185 0.000 1.440 18 D CA 0.351 53.568 54.000 -1.305 0.000 1.003 18 D CB -0.057 40.221 40.800 -0.870 0.000 2.941 18 D HN 1.391 nan 8.370 nan 0.000 0.201 19 L N 3.253 124.046 121.223 -0.717 0.000 3.819 19 L HA 0.021 4.356 4.340 -0.009 0.000 0.439 19 L C 0.158 176.816 176.870 -0.353 0.000 0.914 19 L CA 1.177 55.747 54.840 -0.451 0.000 0.756 19 L CB -0.907 40.942 42.059 -0.350 0.000 1.225 19 L HN 0.759 nan 8.230 nan 0.000 0.806 20 R N 3.398 123.816 120.500 -0.136 0.000 1.002 20 R HA -0.157 4.177 4.340 -0.009 0.000 0.430 20 R C -0.817 175.598 176.300 0.192 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 -0.676 119.270 119.950 -0.005 0.000 1.897 21 F HA -0.000 4.521 4.527 -0.009 0.000 0.235 21 F C 0.817 176.596 175.800 -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 0.140 0.000 2.652 22 T HA 0.372 4.716 4.350 -0.009 0.000 0.319 22 T C -1.363 173.393 174.700 0.094 0.000 1.029 22 T CA 0.316 62.437 62.100 0.035 0.000 0.990 22 T CB 0.500 69.361 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.058 119.400 120.400 0.098 0.000 2.414 23 D HA 0.130 4.765 4.640 -0.009 0.000 0.187 23 D C -0.429 175.944 176.300 0.121 0.000 1.255 23 D CA -0.633 53.439 54.000 0.121 0.000 0.825 23 D CB -0.654 40.233 40.800 0.144 0.000 1.912 23 D HN 0.423 nan 8.370 nan 0.000 0.530 24 T N 1.565 116.178 114.554 0.098 0.000 2.636 24 T HA -0.039 4.305 4.350 -0.009 0.000 0.348 24 T C 1.554 176.318 174.700 0.107 0.000 1.076 24 T CA -0.345 61.809 62.100 0.090 0.000 1.064 24 T CB 0.644 69.554 68.868 0.071 0.000 0.995 24 T HN 0.318 nan 8.240 nan 0.000 0.547 25 K N 0.796 121.258 120.400 0.103 0.000 2.281 25 K HA -0.063 4.251 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 1.420 57.800 56.287 0.155 0.000 0.938 25 K CB -1.004 31.596 32.500 0.166 0.000 0.737 25 K HN 0.776 nan 8.250 nan 0.000 0.458 26 G N -0.144 108.725 108.800 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 0.043 174.984 174.900 0.068 0.000 1.243 26 G CA 0.072 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 -0.461 119.976 120.400 0.061 0.000 2.774 27 K HA 0.129 4.443 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 1.884 34.403 32.500 0.031 0.000 1.434 27 K HN 0.327 nan 8.250 nan 0.000 0.372 28 E N 1.831 122.070 120.200 0.064 0.000 2.168 28 E HA -0.250 4.094 4.350 -0.009 0.000 0.366 28 E C -1.125 175.510 176.600 0.060 0.000 0.676 28 E CA 1.527 57.972 56.400 0.074 0.000 1.332 28 E CB 0.323 30.079 29.700 0.093 0.000 0.549 28 E HN 0.317 nan 8.360 nan 0.000 0.403 29 Q N 1.429 121.267 119.800 0.063 0.000 2.522 29 Q HA 0.402 4.736 4.340 -0.009 0.000 0.285 29 Q C -1.192 174.843 176.000 0.057 0.000 0.982 29 Q CA -0.641 55.167 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 -2.443 116.620 119.070 -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 -0.885 55.086 56.048 -0.128 0.000 1.118 30 H CB 1.074 30.628 29.762 -0.346 0.000 1.861 30 H HN 0.303 nan 8.280 nan 0.000 0.544 31 V N 0.806 120.850 119.914 0.216 0.000 3.012 31 V HA 0.530 4.645 4.120 -0.009 0.000 0.307 31 V C -0.660 175.439 176.094 0.009 0.000 1.166 31 V CA -0.654 61.785 62.300 0.231 0.000 0.974 31 V CB 2.407 34.377 31.823 0.245 0.000 1.040 31 V HN 1.068 nan 8.190 nan 0.000 0.428 32 T N 4.972 119.520 114.554 -0.010 0.000 2.797 32 T HA 0.629 4.974 4.350 -0.009 0.000 0.279 32 T C -0.651 174.067 174.700 0.029 0.000 0.991 32 T CA -0.375 61.676 62.100 -0.082 0.000 0.979 32 T CB 1.334 70.060 68.868 -0.237 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.748 125.378 120.570 0.100 0.000 2.404 33 I HA 0.385 4.549 4.170 -0.009 0.000 0.293 33 I C -2.282 173.883 176.117 0.081 0.000 0.992 33 I CA -3.108 58.227 61.300 0.060 0.000 1.149 33 I CB 1.981 39.994 38.000 0.021 0.000 1.315 33 I HN 0.326 nan 8.210 nan 0.000 0.446 34 P HA 0.055 nan 4.420 nan 0.000 0.266 34 P C 0.545 177.664 177.300 -0.302 0.000 1.195 34 P CA -0.017 63.005 63.100 -0.130 0.000 0.768 34 P CB 0.621 32.078 31.700 -0.405 0.000 0.838 35 A N 3.840 126.485 122.820 -0.291 0.000 1.915 35 A HA -0.286 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 2.314 54.243 52.037 -0.181 0.000 0.647 35 A CB -2.045 16.850 19.000 -0.174 0.000 0.825 35 A HN 0.808 nan 8.150 nan 0.000 0.456 36 H N -2.157 116.873 119.070 -0.067 0.000 4.542 36 H HA -0.049 4.501 4.556 -0.009 0.000 0.293 36 H C 1.447 176.717 175.328 -0.097 0.000 0.934 36 H CA 0.491 56.503 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 -1.004 118.842 119.800 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 1.590 57.327 55.803 -0.109 0.000 1.619 37 Q CB -1.823 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 2.631 122.356 119.914 -0.314 0.000 2.686 38 V HA 0.197 4.311 4.120 -0.009 0.000 0.295 38 V C 1.100 177.258 176.094 0.106 0.000 1.055 38 V CA 0.945 63.054 62.300 -0.319 0.000 1.050 38 V CB 1.058 32.848 31.823 -0.055 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 0.418 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 0.412 0.000 1.094 39 N CA -0.093 53.166 53.050 0.348 0.000 2.730 39 N CB -0.381 38.213 38.487 0.179 0.000 1.175 39 N HN 1.292 nan 8.380 nan 0.000 0.776 40 A N 0.052 123.282 122.820 0.684 0.000 2.431 40 A HA 0.055 4.370 4.320 -0.009 0.000 0.685 40 A C 0.638 178.385 177.584 0.272 0.000 0.140 40 A CA 1.395 53.681 52.037 0.416 0.000 0.038 40 A CB -1.285 17.848 19.000 0.221 0.000 3.966 40 A HN 0.933 nan 8.150 nan 0.000 0.547 41 E N 0.256 120.577 120.200 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 0.763 120.720 119.950 0.011 0.000 2.027 42 F HA -0.247 4.274 4.527 -0.009 0.000 0.297 42 F C 2.094 177.740 175.800 -0.256 0.000 1.129 42 F CA 2.468 60.394 58.000 -0.124 0.000 1.195 42 F CB -0.325 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 0.179 120.035 119.950 -0.158 0.000 2.269 43 F HA -0.146 4.375 4.527 -0.009 0.000 0.301 43 F C 2.256 177.950 175.800 -0.178 0.000 1.082 43 F CA 1.540 59.396 58.000 -0.240 0.000 1.360 43 F CB -0.306 38.661 39.000 -0.055 0.000 1.041 43 F HN 0.065 nan 8.300 nan 0.000 0.512 44 E N -0.248 119.964 120.200 0.020 0.000 2.340 44 E HA -0.021 4.324 4.350 -0.009 0.000 0.198 44 E C 1.383 177.962 176.600 -0.035 0.000 0.961 44 E CA 0.654 57.059 56.400 0.010 0.000 0.905 44 E CB 0.104 29.836 29.700 0.052 0.000 0.884 44 E HN 0.564 nan 8.360 nan 0.000 0.491 45 E N -1.761 118.408 120.200 -0.053 0.000 2.572 45 E HA 0.378 4.723 4.350 -0.009 0.000 0.220 45 E C 0.935 177.487 176.600 -0.080 0.000 0.945 45 E CA 0.118 56.491 56.400 -0.045 0.000 1.070 45 E CB 0.808 30.508 29.700 -0.000 0.000 1.090 45 E HN 0.115 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 -0.238 44.717 45.100 -0.241 0.000 0.883 46 G HN 0.079 nan 8.290 nan 0.000 0.570 47 K N -0.197 120.202 120.400 -0.002 0.000 2.482 47 K HA 0.722 5.036 4.320 -0.009 0.000 0.257 47 K C 0.093 176.750 176.600 0.096 0.000 0.969 47 K CA -0.605 55.746 56.287 0.106 0.000 0.842 47 K CB 1.898 34.507 32.500 0.181 0.000 1.359 47 K HN 1.112 nan 8.250 nan 0.000 0.441 48 M N 1.386 121.074 119.600 0.148 0.000 2.470 48 M HA 0.546 5.020 4.480 -0.009 0.000 0.285 48 M C -1.459 175.041 176.300 0.332 0.000 1.213 48 M CA -0.727 54.728 55.300 0.258 0.000 0.901 48 M CB 2.099 34.786 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.078 119.881 119.950 0.014 0.000 2.953 49 F HA 0.921 5.443 4.527 -0.010 0.000 0.360 49 F C -1.092 174.716 175.800 0.013 0.000 1.249 49 F CA -0.855 57.159 58.000 0.023 0.000 1.063 49 F CB 0.938 39.962 39.000 0.039 0.000 1.500 49 F HN 0.738 nan 8.300 nan 0.000 0.517 50 D N -0.131 119.774 120.400 -0.824 0.000 2.781 50 D HA 0.399 5.033 4.640 -0.009 0.000 0.295 50 D C 0.492 176.391 176.300 -0.669 0.000 1.143 50 D CA -0.133 53.412 54.000 -0.758 0.000 1.076 50 D CB 0.695 41.330 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.158 108.476 108.800 -0.277 0.000 2.338 51 G HA2 0.126 4.081 3.960 -0.009 0.000 1.024 51 G HA3 0.126 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 1.666 46.722 45.100 -0.073 0.000 1.646 51 G HN 1.396 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 0.650 175.246 174.600 -0.006 0.000 0.744 52 S CA 0.865 59.052 58.200 -0.021 0.000 1.466 52 S CB -1.413 61.794 63.200 0.011 0.000 1.035 52 S HN 2.146 nan 8.310 nan 0.000 0.730 53 S N -0.742 114.934 115.700 -0.041 0.000 1.505 53 S HA -0.070 4.395 4.470 -0.009 0.000 0.248 53 S C -0.277 174.280 174.600 -0.073 0.000 1.017 53 S CA 0.194 58.372 58.200 -0.036 0.000 1.104 53 S CB -1.000 62.204 63.200 0.007 0.000 1.310 53 S HN 2.047 nan 8.310 nan 0.000 0.531 54 I N -1.748 118.734 120.570 -0.148 0.000 2.715 54 I HA 0.672 4.837 4.170 -0.009 0.000 0.278 54 I C -0.560 175.216 176.117 -0.569 0.000 1.388 54 I CA 0.235 61.387 61.300 -0.246 0.000 1.129 54 I CB 0.783 38.666 38.000 -0.194 0.000 1.422 54 I HN 0.506 nan 8.210 nan 0.000 0.436 55 G N 2.959 111.387 108.800 -0.620 0.000 2.433 55 G HA2 0.636 4.590 3.960 -0.009 0.000 0.306 55 G HA3 0.636 4.590 3.960 -0.009 0.000 0.306 55 G C -1.261 173.435 174.900 -0.340 0.000 1.627 55 G CA -0.061 44.413 45.100 -1.044 0.000 0.893 55 G HN 1.143 nan 8.290 nan 0.000 0.648 56 G N 0.102 108.835 108.800 -0.112 0.000 2.643 56 G HA2 0.824 4.779 3.960 -0.009 0.000 0.305 56 G HA3 0.824 4.779 3.960 -0.009 0.000 0.305 56 G C -0.366 174.612 174.900 0.129 0.000 1.387 56 G CA 0.368 45.505 45.100 0.062 0.000 0.982 56 G HN 2.383 nan 8.290 nan 0.000 0.501 57 W N 2.715 124.069 121.300 0.090 0.000 3.078 57 W HA -0.208 4.446 4.660 -0.009 0.000 0.195 57 W C -0.191 176.370 176.519 0.071 0.000 0.640 57 W CA -0.483 56.900 57.345 0.063 0.000 0.459 57 W CB -0.397 29.090 29.460 0.045 0.000 2.859 57 W HN 0.737 nan 8.180 nan 0.000 0.416 58 K N 2.317 122.945 120.400 0.380 0.000 2.174 58 K HA 0.204 4.518 4.320 -0.009 0.000 0.247 58 K C 1.377 177.719 176.600 -0.431 0.000 1.056 58 K CA 1.125 57.465 56.287 0.089 0.000 0.799 58 K CB -0.775 31.915 32.500 0.317 0.000 1.066 58 K HN 1.515 nan 8.250 nan 0.000 0.530 59 G N 1.467 110.181 108.800 -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 -0.235 174.473 174.900 -0.321 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 -0.443 0.000 2.502 60 I HA 0.187 4.351 4.170 -0.009 0.000 0.276 60 I C 0.450 176.322 176.117 -0.408 0.000 1.057 60 I CA -1.549 59.394 61.300 -0.595 0.000 1.163 60 I CB 0.453 37.785 38.000 -1.113 0.000 1.288 60 I HN 0.434 nan 8.210 nan 0.000 0.479 61 N N 4.886 123.410 118.700 -0.294 0.000 2.467 61 N HA 0.340 5.074 4.740 -0.009 0.000 0.262 61 N C -0.621 174.732 175.510 -0.260 0.000 1.234 61 N CA -0.305 52.590 53.050 -0.259 0.000 0.952 61 N CB 1.082 39.485 38.487 -0.141 0.000 1.158 61 N HN 0.435 nan 8.380 nan 0.000 0.463 62 E N 0.177 120.211 120.200 -0.276 0.000 2.256 62 E HA 0.180 4.524 4.350 -0.009 0.000 0.268 62 E C -0.907 175.797 176.600 0.173 0.000 0.877 62 E CA -0.738 55.623 56.400 -0.065 0.000 0.757 62 E CB 1.615 31.291 29.700 -0.039 0.000 1.183 62 E HN 0.489 nan 8.360 nan 0.000 0.418 63 S N 1.886 117.643 115.700 0.095 0.000 2.573 63 S HA 0.115 4.579 4.470 -0.009 0.000 0.277 63 S C -0.166 174.497 174.600 0.105 0.000 1.346 63 S CA -0.528 57.719 58.200 0.078 0.000 1.034 63 S CB 0.626 63.831 63.200 0.008 0.000 0.879 63 S HN 0.485 nan 8.310 nan 0.000 0.528 64 D N 1.581 121.990 120.400 0.015 0.000 2.446 64 D HA 0.175 4.810 4.640 -0.009 0.000 0.251 64 D C -0.351 175.822 176.300 -0.212 0.000 1.137 64 D CA -0.381 53.550 54.000 -0.115 0.000 0.890 64 D CB 0.766 41.456 40.800 -0.183 0.000 1.071 64 D HN 0.448 nan 8.370 nan 0.000 0.528 65 M N 3.362 122.846 119.600 -0.193 0.000 3.698 65 M HA 0.003 4.478 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 0.002 55.157 55.300 -0.242 0.000 1.740 65 M CB -0.722 31.780 32.600 -0.163 0.000 1.191 65 M HN 0.143 nan 8.290 nan 0.000 0.535 66 V N 3.285 122.867 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.889 4.120 -0.009 0.000 0.260 66 V C 0.405 176.204 176.094 -0.492 0.000 0.981 66 V CA 0.653 62.492 62.300 -0.768 0.000 1.127 66 V CB -2.026 28.781 31.823 -1.693 0.000 0.736 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 L N 2.161 123.207 121.223 -0.296 0.000 2.311 67 L HA 0.798 5.132 4.340 -0.009 0.000 0.245 67 L C 0.587 177.426 176.870 -0.052 0.000 1.181 67 L CA -1.119 53.634 54.840 -0.144 0.000 1.167 67 L CB 0.753 42.728 42.059 -0.139 0.000 1.646 67 L HN 0.295 nan 8.230 nan 0.000 0.491 68 M N -0.404 119.182 119.600 -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 0.414 55.720 55.300 0.009 0.000 0.384 68 M CB -1.740 30.859 32.600 -0.001 0.000 0.983 68 M HN 0.475 nan 8.290 nan 0.000 0.940 69 P HA -0.039 nan 4.420 nan 0.000 0.269 69 P C -0.145 177.239 177.300 0.140 0.000 1.601 69 P CA 0.614 63.837 63.100 0.205 0.000 0.831 69 P CB -0.068 31.870 31.700 0.397 0.000 1.688 70 D N -0.324 120.131 120.400 0.092 0.000 3.105 70 D HA 0.038 4.672 4.640 -0.009 0.000 0.291 70 D C 1.008 177.349 176.300 0.069 0.000 1.218 70 D CA 0.039 54.077 54.000 0.062 0.000 1.029 70 D CB -1.048 39.769 40.800 0.030 0.000 1.207 70 D HN -0.016 nan 8.370 nan 0.000 0.437 71 A N 1.110 123.966 122.820 0.059 0.000 3.092 71 A HA 0.395 4.709 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 52.164 52.037 0.058 0.000 1.501 71 A CB -1.234 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 -0.036 115.716 115.700 0.087 0.000 2.546 72 S HA 0.844 5.309 4.470 -0.009 0.000 0.272 72 S C -0.581 174.066 174.600 0.078 0.000 1.140 72 S CA 0.057 58.322 58.200 0.109 0.000 0.920 72 S CB 1.855 65.147 63.200 0.154 0.000 1.083 72 S HN 1.691 nan 8.310 nan 0.000 0.476 73 T N -1.020 113.567 114.554 0.054 0.000 2.770 73 T HA 0.678 5.022 4.350 -0.009 0.000 0.323 73 T C -1.257 173.422 174.700 -0.035 0.000 1.683 73 T CA -0.394 61.708 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 1.834 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 4.958 4.320 -0.009 0.000 0.295 74 A C 0.346 177.881 177.584 -0.083 0.000 1.235 74 A CA -0.538 51.420 52.037 -0.131 0.000 0.876 74 A CB 0.056 18.901 19.000 -0.258 0.000 1.133 74 A HN 1.037 nan 8.150 nan 0.000 0.533 75 V N 5.158 125.033 119.914 -0.066 0.000 2.479 75 V HA 0.051 4.165 4.120 -0.009 0.000 0.281 75 V C 0.548 176.631 176.094 -0.019 0.000 1.031 75 V CA -0.080 62.211 62.300 -0.015 0.000 1.038 75 V CB -0.294 31.523 31.823 -0.010 0.000 0.981 75 V HN 0.733 nan 8.190 nan 0.000 0.478 76 I N 4.418 124.999 120.570 0.018 0.000 3.233 76 I HA 0.282 4.447 4.170 -0.009 0.000 0.231 76 I C 1.178 177.298 176.117 0.005 0.000 1.255 76 I CA 0.034 61.326 61.300 -0.012 0.000 0.809 76 I CB -0.316 37.687 38.000 0.005 0.000 1.688 76 I HN 0.866 nan 8.210 nan 0.000 0.910 77 D N -2.258 118.136 120.400 -0.009 0.000 4.846 77 D HA -0.166 4.469 4.640 -0.009 0.000 0.139 77 D C -2.009 174.292 176.300 0.001 0.000 0.655 77 D CA 0.520 54.527 54.000 0.013 0.000 1.183 77 D CB -3.069 37.735 40.800 0.006 0.000 0.735 77 D HN 0.416 nan 8.370 nan 0.000 0.572 78 P HA -0.050 nan 4.420 nan 0.000 0.259 78 P C 1.158 178.170 177.300 -0.480 0.000 1.155 78 P CA 0.683 63.782 63.100 -0.002 0.000 0.759 78 P CB -0.329 31.396 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 -0.312 4.210 4.527 -0.010 0.000 0.283 79 F C 0.693 176.192 175.800 -0.501 0.000 1.155 79 F CA 0.868 58.623 58.000 -0.408 0.000 1.376 79 F CB -1.899 36.782 39.000 -0.533 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.812 120.538 119.950 -0.375 0.000 2.399 80 F HA 0.671 5.192 4.527 -0.009 0.000 0.334 80 F C 0.858 176.313 175.800 -0.576 0.000 1.097 80 F CA -1.441 56.484 58.000 -0.124 0.000 1.076 80 F CB 0.416 39.816 39.000 0.667 0.000 1.162 80 F HN 0.409 nan 8.300 nan 0.000 0.495 81 A N 2.299 125.072 122.820 -0.079 0.000 2.583 81 A HA 0.366 4.680 4.320 -0.009 0.000 0.231 81 A C -0.468 177.072 177.584 -0.073 0.000 1.065 81 A CA 0.231 52.202 52.037 -0.111 0.000 0.760 81 A CB -0.276 18.713 19.000 -0.019 0.000 1.001 81 A HN 0.825 nan 8.150 nan 0.000 0.509 82 D N -0.474 119.886 120.400 -0.068 0.000 2.706 82 D HA 0.173 4.807 4.640 -0.009 0.000 0.229 82 D C -1.068 175.232 176.300 0.001 0.000 1.145 82 D CA -0.322 53.699 54.000 0.035 0.000 0.746 82 D CB 0.070 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 0.793 116.526 115.700 0.055 0.000 2.405 83 S HA 0.374 4.838 4.470 -0.009 0.000 0.291 83 S C 0.024 174.692 174.600 0.112 0.000 1.137 83 S CA -0.295 57.947 58.200 0.070 0.000 1.061 83 S CB -0.033 63.236 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.438 120.023 114.554 0.051 0.000 2.799 84 T HA 0.365 4.710 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 -0.440 61.696 62.100 0.059 0.000 1.141 84 T CB -0.253 68.566 68.868 -0.081 0.000 0.891 84 T HN 0.467 nan 8.240 nan 0.000 0.533 85 L N 7.695 129.159 121.223 0.402 0.000 2.427 85 L HA 0.520 4.854 4.340 -0.009 0.000 0.264 85 L C -0.249 176.724 176.870 0.171 0.000 0.989 85 L CA -1.198 53.787 54.840 0.241 0.000 0.865 85 L CB 0.088 42.291 42.059 0.239 0.000 1.209 85 L HN 0.562 nan 8.230 nan 0.000 0.430 86 I N 2.855 123.505 120.570 0.132 0.000 3.591 86 I HA 0.097 4.262 4.170 -0.009 0.000 0.206 86 I C 0.417 176.424 176.117 -0.185 0.000 1.403 86 I CA 0.078 61.412 61.300 0.056 0.000 0.995 86 I CB -0.670 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 -0.233 175.786 176.117 -0.163 0.000 1.304 87 I CA -0.639 60.507 61.300 -0.257 0.000 1.019 87 I CB 1.809 39.570 38.000 -0.398 0.000 1.282 87 I HN 0.617 nan 8.210 nan 0.000 0.432 88 R N 3.416 123.819 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.746 4.340 -0.009 0.000 0.327 88 R C 0.127 176.355 176.300 -0.120 0.000 1.137 88 R CA 0.016 56.036 56.100 -0.134 0.000 1.020 88 R CB 0.158 30.388 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.544 120.776 119.300 -0.113 0.000 0.170 89 C HA -0.264 4.190 4.460 -0.009 0.000 0.017 89 C C 1.015 175.977 174.990 -0.046 0.000 0.171 89 C CA 0.983 59.963 59.018 -0.062 0.000 0.499 89 C CB -0.279 27.435 27.740 -0.044 0.000 3.212 89 C HN 0.835 nan 8.230 nan 0.000 1.118 90 D N 0.460 120.875 120.400 0.025 0.000 2.424 90 D HA 0.369 5.004 4.640 -0.009 0.000 0.220 90 D C 0.661 176.977 176.300 0.026 0.000 1.150 90 D CA 0.241 54.295 54.000 0.090 0.000 0.831 90 D CB 0.049 40.998 40.800 0.248 0.000 0.981 90 D HN 0.490 nan 8.370 nan 0.000 0.500 91 I N 0.744 121.302 120.570 -0.020 0.000 6.622 91 I HA -0.399 3.766 4.170 -0.009 0.000 0.100 91 I C 0.995 177.104 176.117 -0.012 0.000 1.323 91 I CA 0.792 62.073 61.300 -0.032 0.000 2.062 91 I CB -0.524 37.448 38.000 -0.045 0.000 2.540 91 I HN 0.175 nan 8.210 nan 0.000 0.254 92 L N -1.310 119.900 121.223 -0.021 0.000 2.546 92 L HA 0.432 4.766 4.340 -0.009 0.000 0.182 92 L C 1.138 177.982 176.870 -0.043 0.000 1.167 92 L CA 1.440 56.263 54.840 -0.028 0.000 0.845 92 L CB -0.067 41.970 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.638 118.537 120.200 -0.042 0.000 2.970 93 E HA 0.169 4.513 4.350 -0.009 0.000 0.118 93 E C -2.132 174.448 176.600 -0.035 0.000 1.977 93 E CA 0.770 57.140 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 1.366 178.654 177.300 -0.020 0.000 1.154 94 P CA 1.918 65.005 63.100 -0.022 0.000 0.841 94 P CB -0.077 31.611 31.700 -0.019 0.000 0.790 95 G N 0.682 109.468 108.800 -0.023 0.000 2.491 95 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.218 95 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.218 95 G C 0.395 175.283 174.900 -0.021 0.000 1.180 95 G CA 2.559 47.648 45.100 -0.019 0.000 0.774 95 G HN 0.594 nan 8.290 nan 0.000 0.562 96 T N -2.552 111.986 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.367 4.350 -0.009 0.000 0.422 96 T C 0.050 174.733 174.700 -0.030 0.000 0.767 96 T CA 1.004 63.087 62.100 -0.028 0.000 2.225 96 T CB -2.013 66.838 68.868 -0.029 0.000 1.714 96 T HN 1.165 nan 8.240 nan 0.000 0.727 97 L N -1.146 120.059 121.223 -0.030 0.000 3.429 97 L HA 0.525 4.859 4.340 -0.009 0.000 0.222 97 L C 0.692 177.543 176.870 -0.032 0.000 1.740 97 L CA -0.617 54.203 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 2.218 122.000 119.800 -0.031 0.000 2.318 98 Q HA 0.260 4.595 4.340 -0.009 0.000 0.270 98 Q C 0.253 176.255 176.000 0.003 0.000 1.237 98 Q CA 0.312 56.098 55.803 -0.028 0.000 0.937 98 Q CB -0.033 28.687 28.738 -0.031 0.000 1.375 98 Q HN 0.561 nan 8.270 nan 0.000 0.452 99 G N 3.941 112.750 108.800 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 -0.079 45.062 45.100 0.069 0.000 0.865 99 G HN 0.841 nan 8.290 nan 0.000 0.515 100 Y N 1.023 121.297 120.300 -0.042 0.000 2.650 100 Y HA 0.205 4.749 4.550 -0.009 0.000 0.331 100 Y C 0.535 176.418 175.900 -0.029 0.000 1.165 100 Y CA -0.189 57.876 58.100 -0.059 0.000 1.473 100 Y CB 0.506 38.905 38.460 -0.102 0.000 1.224 100 Y HN 0.615 nan 8.280 nan 0.000 0.533 101 D N 3.483 123.919 120.400 0.061 0.000 2.870 101 D HA -0.245 4.390 4.640 -0.009 0.000 0.228 101 D C 0.047 176.364 176.300 0.028 0.000 1.147 101 D CA 1.455 55.455 54.000 -0.001 0.000 0.757 101 D CB -0.785 39.950 40.800 -0.109 0.000 1.091 101 D HN 1.001 nan 8.370 nan 0.000 0.429 102 R N -2.391 118.131 120.500 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 -0.281 55.830 56.100 0.017 0.000 0.581 102 R CB 0.363 30.685 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.204 120.183 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.040 174.179 176.300 -0.136 0.000 1.021 103 D CA 0.334 54.297 54.000 -0.061 0.000 0.814 103 D CB -0.586 40.175 40.800 -0.065 0.000 0.986 103 D HN 0.231 nan 8.370 nan 0.000 0.438 104 P HA -0.251 nan 4.420 nan 0.000 0.219 104 P C 1.500 178.578 177.300 -0.369 0.000 1.158 104 P CA 2.740 65.779 63.100 -0.102 0.000 0.895 104 P CB -0.042 31.718 31.700 0.099 0.000 0.792 105 R N -1.246 118.895 120.500 -0.598 0.000 2.120 105 R HA -0.040 4.294 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 2.015 57.560 56.100 -0.926 0.000 0.975 105 R CB -1.316 28.451 30.300 -0.888 0.000 0.866 105 R HN -0.008 nan 8.270 nan 0.000 0.446 106 S N 0.877 116.402 115.700 -0.291 0.000 2.349 106 S HA -0.068 4.396 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 59.678 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 0.346 nan 8.310 nan 0.000 0.426 107 I N 2.159 122.575 120.570 -0.256 0.000 2.161 107 I HA -0.378 3.786 4.170 -0.009 0.000 0.246 107 I C 2.521 178.483 176.117 -0.259 0.000 1.048 107 I CA 1.326 62.415 61.300 -0.353 0.000 1.314 107 I CB -0.767 36.900 38.000 -0.555 0.000 1.014 107 I HN 0.311 nan 8.210 nan 0.000 0.418 108 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 -0.041 0.000 1.269 108 A CA 3.074 55.063 52.037 -0.080 0.000 0.671 108 A CB -0.933 18.006 19.000 -0.102 0.000 0.842 108 A HN 0.544 nan 8.150 nan 0.000 0.460 109 K N -0.753 119.609 120.400 -0.064 0.000 1.991 109 K HA -0.177 4.137 4.320 -0.009 0.000 0.212 109 K C 2.138 178.737 176.600 -0.002 0.000 1.049 109 K CA 1.316 57.591 56.287 -0.019 0.000 0.932 109 K CB -0.460 32.015 32.500 -0.042 0.000 0.717 109 K HN 0.412 nan 8.250 nan 0.000 0.441 110 R N 1.158 121.631 120.500 -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 1.955 58.046 56.100 -0.014 0.000 0.930 110 R CB -1.492 28.751 30.300 -0.094 0.000 0.912 110 R HN 0.403 nan 8.270 nan 0.000 0.435 111 A N 1.116 123.916 122.820 -0.033 0.000 1.877 111 A HA -0.332 3.983 4.320 -0.009 0.000 0.218 111 A C 2.117 179.803 177.584 0.170 0.000 1.301 111 A CA 2.178 54.219 52.037 0.007 0.000 0.699 111 A CB -1.093 17.915 19.000 0.013 0.000 0.844 111 A HN 0.568 nan 8.150 nan 0.000 0.464 112 E N -0.583 119.702 120.200 0.141 0.000 2.103 112 E HA -0.366 3.979 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 2.144 58.640 56.400 0.159 0.000 0.916 112 E CB -0.315 29.454 29.700 0.115 0.000 0.806 112 E HN 0.811 nan 8.360 nan 0.000 0.489 113 D N -0.540 119.933 120.400 0.122 0.000 2.178 113 D HA -0.230 4.405 4.640 -0.009 0.000 0.201 113 D C 1.973 178.346 176.300 0.123 0.000 0.980 113 D CA 1.394 55.452 54.000 0.096 0.000 0.842 113 D CB -0.693 40.141 40.800 0.056 0.000 0.948 113 D HN 0.448 nan 8.370 nan 0.000 0.472 114 Y N 1.158 121.475 120.300 0.028 0.000 2.145 114 Y HA -0.121 4.424 4.550 -0.009 0.000 0.286 114 Y C 2.279 178.210 175.900 0.052 0.000 1.145 114 Y CA 1.438 59.558 58.100 0.033 0.000 1.148 114 Y CB -0.699 37.779 38.460 0.030 0.000 0.981 114 Y HN 0.064 nan 8.280 nan 0.000 0.507 115 L N 0.967 122.459 121.223 0.450 0.000 2.010 115 L HA -0.375 3.960 4.340 -0.009 0.000 0.219 115 L C 2.428 179.320 176.870 0.037 0.000 1.077 115 L CA 2.648 57.673 54.840 0.308 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 -0.045 120.482 120.500 0.045 0.000 2.117 116 R HA -0.163 4.172 4.340 -0.009 0.000 0.243 116 R C 1.990 178.256 176.300 -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 0.536 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 -0.046 4.269 4.320 -0.009 0.000 0.207 117 A C 1.952 179.405 177.584 -0.218 0.000 1.194 117 A CA 1.173 53.109 52.037 -0.169 0.000 0.809 117 A CB -0.445 18.447 19.000 -0.180 0.000 0.814 117 A HN 0.488 nan 8.150 nan 0.000 0.482 118 T N -5.069 109.354 114.554 -0.218 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 1.497 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 0.942 109.720 108.800 -0.037 0.000 2.255 119 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.196 119 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.196 119 G C 1.023 175.931 174.900 0.013 0.000 0.998 119 G CA 0.157 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 1.043 121.630 120.570 0.029 0.000 2.462 120 I HA 0.117 4.281 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 1.812 63.148 61.300 0.061 0.000 1.417 120 I CB -0.711 37.353 38.000 0.107 0.000 1.088 120 I HN 1.078 nan 8.210 nan 0.000 0.442 121 A N -0.413 122.448 122.820 0.070 0.000 2.343 121 A HA 0.211 4.525 4.320 -0.009 0.000 0.296 121 A C -0.028 177.588 177.584 0.053 0.000 1.020 121 A CA -0.370 51.705 52.037 0.064 0.000 0.579 121 A CB 0.101 19.154 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 0.044 0.000 2.379 122 D HA 0.271 4.906 4.640 -0.009 0.000 0.218 122 D C -0.022 176.303 176.300 0.042 0.000 1.006 122 D CA 1.747 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 -0.204 114.373 114.554 0.038 0.000 2.993 123 T HA 0.364 4.709 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 -0.452 61.670 62.100 0.036 0.000 1.027 123 T CB 1.899 70.784 68.868 0.029 0.000 1.116 123 T HN -0.266 nan 8.240 nan 0.000 0.464 124 V N 6.677 126.606 119.914 0.026 0.000 2.398 124 V HA 0.628 4.742 4.120 -0.009 0.000 0.286 124 V C -0.798 175.261 176.094 -0.059 0.000 1.026 124 V CA -0.697 61.575 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 6.807 127.910 121.223 -0.199 0.000 2.322 125 L HA 0.598 4.933 4.340 -0.009 0.000 0.279 125 L C -0.833 175.850 176.870 -0.311 0.000 1.036 125 L CA -0.242 54.535 54.840 -0.104 0.000 0.807 125 L CB 1.594 43.627 42.059 -0.043 0.000 1.226 125 L HN 0.574 nan 8.230 nan 0.000 0.433 126 F N 0.044 119.904 119.950 -0.150 0.000 2.547 126 F HA 0.591 5.112 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 2.434 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 4.545 113.397 108.800 0.086 0.000 3.171 127 G HA2 0.529 4.483 3.960 -0.009 0.000 0.305 127 G HA3 0.529 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 -1.453 43.697 45.100 0.083 0.000 1.070 127 G HN 0.191 nan 8.290 nan 0.000 0.535 128 P HA 0.349 nan 4.420 nan 0.000 0.281 128 P C -0.556 176.705 177.300 -0.066 0.000 1.249 128 P CA -0.421 62.709 63.100 0.050 0.000 0.810 128 P CB 1.677 33.496 31.700 0.198 0.000 1.008 129 E N 2.436 122.587 120.200 -0.081 0.000 2.489 129 E HA 0.310 4.655 4.350 -0.009 0.000 0.232 129 E C -2.496 174.036 176.600 -0.114 0.000 0.990 129 E CA -2.032 54.291 56.400 -0.129 0.000 0.768 129 E CB 1.041 30.635 29.700 -0.177 0.000 1.270 129 E HN 0.353 nan 8.360 nan 0.000 0.423 130 P HA 0.164 nan 4.420 nan 0.000 0.297 130 P C -0.549 176.811 177.300 0.099 0.000 1.319 130 P CA -0.322 62.746 63.100 -0.053 0.000 0.810 130 P CB 1.301 32.864 31.700 -0.228 0.000 0.947 131 E N 3.166 123.438 120.200 0.121 0.000 2.232 131 E HA 0.694 5.038 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 -0.667 55.715 56.400 -0.030 0.000 0.870 131 E CB 1.313 30.926 29.700 -0.146 0.000 1.175 131 E HN 0.484 nan 8.360 nan 0.000 0.407 132 F N -1.747 118.106 119.950 -0.161 0.000 2.711 132 F HA 0.647 5.168 4.527 -0.010 0.000 0.313 132 F C -1.525 174.045 175.800 -0.384 0.000 1.141 132 F CA -1.386 56.368 58.000 -0.410 0.000 0.941 132 F CB 1.066 39.493 39.000 -0.956 0.000 1.349 132 F HN 0.264 nan 8.300 nan 0.000 0.464 133 F N 1.581 121.393 119.950 -0.230 0.000 2.508 133 F HA 0.684 5.205 4.527 -0.009 0.000 0.325 133 F C -0.901 174.609 175.800 -0.484 0.000 1.090 133 F CA -0.899 56.836 58.000 -0.443 0.000 0.945 133 F CB 2.055 40.700 39.000 -0.591 0.000 1.156 133 F HN 0.379 nan 8.300 nan 0.000 0.463 134 L N 5.617 126.684 121.223 -0.259 0.000 2.384 134 L HA 0.482 4.816 4.340 -0.009 0.000 0.261 134 L C -1.314 175.514 176.870 -0.070 0.000 1.024 134 L CA -0.451 54.301 54.840 -0.146 0.000 0.899 134 L CB -0.212 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 -0.056 120.006 119.950 0.186 0.000 2.598 135 F HA 0.558 5.080 4.527 -0.009 0.000 0.327 135 F C 1.105 176.986 175.800 0.136 0.000 1.057 135 F CA -1.028 57.077 58.000 0.175 0.000 0.957 135 F CB 0.617 39.741 39.000 0.208 0.000 1.278 135 F HN 0.096 nan 8.300 nan 0.000 0.484 136 D N -0.454 120.168 120.400 0.371 0.000 2.091 136 D HA -0.038 4.596 4.640 -0.009 0.000 0.199 136 D C -0.258 176.159 176.300 0.195 0.000 0.980 136 D CA 1.750 55.889 54.000 0.232 0.000 0.831 136 D CB 0.020 40.933 40.800 0.188 0.000 0.987 136 D HN 0.512 nan 8.370 nan 0.000 0.460 137 D N -0.698 119.817 120.400 0.192 0.000 2.787 137 D HA 0.329 4.964 4.640 -0.009 0.000 0.246 137 D C -1.520 174.852 176.300 0.121 0.000 1.150 137 D CA -0.552 53.527 54.000 0.132 0.000 0.864 137 D CB 1.624 42.481 40.800 0.095 0.000 1.481 137 D HN -0.246 nan 8.370 nan 0.000 0.509 138 I N 3.860 124.506 120.570 0.127 0.000 2.503 138 I HA 0.382 4.546 4.170 -0.009 0.000 0.282 138 I C -1.081 175.107 176.117 0.118 0.000 1.059 138 I CA -0.415 60.970 61.300 0.141 0.000 1.081 138 I CB 0.845 38.992 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.190 127.750 120.500 0.100 0.000 2.562 139 R HA 0.820 5.155 4.340 -0.009 0.000 0.298 139 R C -1.193 175.173 176.300 0.111 0.000 0.961 139 R CA -0.463 55.647 56.100 0.016 0.000 0.881 139 R CB 2.241 32.571 30.300 0.050 0.000 1.159 139 R HN 0.498 nan 8.270 nan 0.000 0.450 140 F N -1.483 118.401 119.950 -0.109 0.000 2.807 140 F HA 0.821 5.344 4.527 -0.008 0.000 0.316 140 F C -0.711 174.814 175.800 -0.458 0.000 1.162 140 F CA -0.860 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 0.681 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 4.757 3.960 -0.009 0.000 0.294 141 G HA3 0.803 4.757 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 5.353 4.320 -0.009 0.000 0.296 142 A C -0.372 177.247 177.584 0.058 0.000 1.062 142 A CA 0.231 52.301 52.037 0.055 0.000 0.686 142 A CB 1.506 20.527 19.000 0.035 0.000 1.282 142 A HN 2.511 nan 8.150 nan 0.000 0.404 143 S N 1.366 117.104 115.700 0.063 0.000 2.551 143 S HA 0.412 4.876 4.470 -0.009 0.000 0.325 143 S C 0.401 175.032 174.600 0.052 0.000 0.963 143 S CA 0.147 58.378 58.200 0.051 0.000 0.876 143 S CB -0.538 62.689 63.200 0.045 0.000 1.132 143 S HN 2.464 nan 8.310 nan 0.000 0.458 144 I N 1.936 122.535 120.570 0.049 0.000 4.199 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.114 144 I C 2.048 178.199 176.117 0.058 0.000 0.624 144 I CA 3.032 64.362 61.300 0.050 0.000 0.951 144 I CB -1.107 36.915 38.000 0.037 0.000 0.827 144 I HN 1.166 nan 8.210 nan 0.000 0.217 145 S N 0.276 116.003 115.700 0.044 0.000 2.453 145 S HA 0.290 4.754 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 1.191 59.409 58.200 0.031 0.000 0.949 145 S CB -0.236 62.973 63.200 0.015 0.000 0.774 145 S HN 1.207 nan 8.310 nan 0.000 0.510 146 G N -0.831 108.001 108.800 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 -1.502 173.463 174.900 0.108 0.000 1.303 146 G CA -0.104 45.034 45.100 0.064 0.000 0.825 146 G HN 1.080 nan 8.290 nan 0.000 0.484 147 S N -0.712 115.071 115.700 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 -0.181 58.102 58.200 0.137 0.000 0.835 147 S CB 2.056 65.299 63.200 0.071 0.000 1.104 147 S HN 2.415 nan 8.310 nan 0.000 0.458 148 H N -1.565 117.518 119.070 0.021 0.000 2.866 148 H HA 0.698 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 -0.454 55.598 56.048 0.007 0.000 1.156 148 H CB 0.535 30.297 29.762 0.001 0.000 1.785 148 H HN 1.535 nan 8.280 nan 0.000 0.456 149 V N 0.231 120.209 119.914 0.107 0.000 3.036 149 V HA 0.730 4.844 4.120 -0.009 0.000 0.288 149 V C -1.673 174.488 176.094 0.112 0.000 1.407 149 V CA 0.244 62.596 62.300 0.087 0.000 0.983 149 V CB 1.428 33.228 31.823 -0.038 0.000 1.128 149 V HN 1.552 nan 8.190 nan 0.000 0.439 150 A N 6.078 128.961 122.820 0.104 0.000 2.449 150 A HA 0.965 5.280 4.320 -0.009 0.000 0.302 150 A C -1.450 176.095 177.584 -0.064 0.000 1.048 150 A CA -0.563 51.468 52.037 -0.009 0.000 0.708 150 A CB 1.772 20.784 19.000 0.019 0.000 1.274 150 A HN 1.024 nan 8.150 nan 0.000 0.410 151 I N 1.055 121.522 120.570 -0.172 0.000 2.545 151 I HA 0.560 4.724 4.170 -0.009 0.000 0.292 151 I C -0.931 175.190 176.117 0.005 0.000 1.040 151 I CA -0.084 61.054 61.300 -0.271 0.000 1.068 151 I CB 2.449 40.103 38.000 -0.577 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.172 124.627 120.400 0.092 0.000 2.655 152 D HA 0.495 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 53.941 54.000 0.365 0.000 0.807 152 D CB 1.999 42.996 40.800 0.329 0.000 1.514 152 D HN 0.524 nan 8.370 nan 0.000 0.444 153 D N 3.082 123.601 120.400 0.199 0.000 2.414 153 D HA 0.098 4.732 4.640 -0.009 0.000 0.187 153 D C -0.782 175.538 176.300 0.032 0.000 1.255 153 D CA -0.417 53.688 54.000 0.176 0.000 0.825 153 D CB 0.631 41.621 40.800 0.317 0.000 1.912 153 D HN 0.535 nan 8.370 nan 0.000 0.530 154 I N 2.637 123.247 120.570 0.067 0.000 3.045 154 I HA 0.081 4.245 4.170 -0.009 0.000 0.306 154 I C 0.923 176.992 176.117 -0.081 0.000 1.232 154 I CA 0.986 62.277 61.300 -0.015 0.000 1.415 154 I CB -0.416 37.550 38.000 -0.056 0.000 1.364 154 I HN 0.632 nan 8.210 nan 0.000 0.538 155 E N 4.155 124.251 120.200 -0.173 0.000 6.028 155 E HA 0.236 4.580 4.350 -0.009 0.000 0.553 155 E C -0.195 176.157 176.600 -0.414 0.000 1.836 155 E CA 0.029 56.326 56.400 -0.172 0.000 3.049 155 E CB -0.920 28.750 29.700 -0.050 0.000 0.782 155 E HN 1.385 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 0.067 4.022 3.960 -0.009 0.000 0.220 156 G HA3 0.067 4.022 3.960 -0.009 0.000 0.220 156 G C 0.820 175.272 174.900 -0.746 0.000 0.486 156 G CA 0.946 45.526 45.100 -0.866 0.000 0.914 156 G HN 1.363 nan 8.290 nan 0.000 0.427 157 A N 4.893 127.564 122.820 -0.248 0.000 1.870 157 A HA -0.155 4.160 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 3.549 55.556 52.037 -0.050 0.000 0.682 157 A CB -1.429 17.645 19.000 0.123 0.000 0.844 157 A HN 2.340 nan 8.150 nan 0.000 0.460 158 W N -0.079 121.247 121.300 0.044 0.000 2.122 158 W HA -0.389 4.264 4.660 -0.012 0.000 0.345 158 W C 1.164 177.716 176.519 0.054 0.000 1.467 158 W CA 1.974 59.341 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 4.589 4.740 -0.009 0.000 0.186 159 N C 2.001 177.568 175.510 0.095 0.000 1.062 159 N CA 1.929 54.980 53.050 0.003 0.000 0.910 159 N CB -0.352 38.093 38.487 -0.069 0.000 0.958 159 N HN 0.541 nan 8.380 nan 0.000 0.445 160 S N 0.108 115.837 115.700 0.048 0.000 2.363 160 S HA -0.265 4.199 4.470 -0.009 0.000 0.218 160 S C 2.155 176.803 174.600 0.079 0.000 1.035 160 S CA 1.571 59.795 58.200 0.042 0.000 1.043 160 S CB -1.211 61.999 63.200 0.017 0.000 0.986 160 S HN 0.429 nan 8.310 nan 0.000 0.423 161 S N 2.168 117.913 115.700 0.075 0.000 2.399 161 S HA -0.164 4.300 4.470 -0.009 0.000 0.235 161 S C 0.990 175.637 174.600 0.079 0.000 1.063 161 S CA 1.515 59.755 58.200 0.068 0.000 1.070 161 S CB -2.195 61.045 63.200 0.068 0.000 0.904 161 S HN 0.671 nan 8.310 nan 0.000 0.456 162 T N 2.977 117.593 114.554 0.105 0.000 2.905 162 T HA 0.215 4.559 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 0.034 62.169 62.100 0.058 0.000 1.151 162 T CB 0.361 69.230 68.868 0.000 0.000 0.987 162 T HN 0.505 nan 8.240 nan 0.000 0.535 163 K N 1.730 122.118 120.400 -0.019 0.000 2.174 163 K HA 0.315 4.630 4.320 -0.009 0.000 0.275 163 K C -0.603 175.973 176.600 -0.040 0.000 1.015 163 K CA -0.068 56.237 56.287 0.031 0.000 0.933 163 K CB 0.429 32.913 32.500 -0.027 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.536 121.834 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.656 4.550 -0.006 0.000 0.244 164 Y C 0.855 176.754 175.900 -0.002 0.000 1.017 164 Y CA 0.880 58.979 58.100 -0.002 0.000 1.389 164 Y CB 0.475 38.932 38.460 -0.005 0.000 1.477 164 Y HN 0.838 nan 8.280 nan 0.000 0.466 165 E N -2.529 117.767 120.200 0.160 0.000 3.112 165 E HA -0.109 4.236 4.350 -0.009 0.000 0.142 165 E C 1.646 178.287 176.600 0.068 0.000 0.663 165 E CA 1.088 57.538 56.400 0.083 0.000 2.917 165 E CB -1.745 27.991 29.700 0.060 0.000 1.914 165 E HN 0.281 nan 8.360 nan 0.000 0.778 166 G N 1.893 110.737 108.800 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 1.191 176.105 174.900 0.023 0.000 1.119 166 G CA 1.491 46.612 45.100 0.034 0.000 0.766 166 G HN 1.309 nan 8.290 nan 0.000 0.552 167 G N -0.235 108.602 108.800 0.061 0.000 2.999 167 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.686 167 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.686 167 G C 0.645 175.539 174.900 -0.009 0.000 1.551 167 G CA 0.286 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 1.208 119.914 118.700 0.009 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.665 177.054 175.510 -0.202 0.000 0.436 168 N CA 3.256 56.246 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 1.171 nan 8.380 nan 0.000 1.384 169 K N -3.577 116.733 120.400 -0.150 0.000 3.547 169 K HA -0.189 4.126 4.320 -0.009 0.000 0.309 169 K C 0.946 177.370 176.600 -0.294 0.000 1.324 169 K CA 1.325 57.510 56.287 -0.171 0.000 0.988 169 K CB -2.349 30.077 32.500 -0.124 0.000 1.261 169 K HN 0.648 nan 8.250 nan 0.000 0.444 170 G N 2.076 110.707 108.800 -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 0.260 174.966 174.900 -0.324 0.000 0.964 170 G CA 1.511 46.437 45.100 -0.290 0.000 0.703 170 G HN 0.683 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 0.631 30.363 29.762 -0.050 0.000 1.439 171 H HN 0.613 nan 8.280 nan 0.000 0.474 172 R N 2.928 123.437 120.500 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 0.771 31.024 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 1.423 33.032 31.700 -0.151 0.000 0.920 174 G N 4.242 113.028 108.800 -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 0.178 175.093 174.900 0.024 0.000 1.087 174 G CA -0.329 44.775 45.100 0.007 0.000 1.035 174 G HN 0.503 nan 8.290 nan 0.000 0.420 175 V N 0.544 120.496 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.018 177.129 176.094 0.028 0.000 1.698 175 V CA 0.734 63.079 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 1.173 nan 8.190 nan 0.000 0.522 176 K N 1.155 121.565 120.400 0.017 0.000 2.141 176 K HA 0.165 4.480 4.320 -0.009 0.000 0.218 176 K C 0.774 177.331 176.600 -0.071 0.000 1.124 176 K CA 0.987 57.250 56.287 -0.040 0.000 1.450 176 K CB -1.550 30.928 32.500 -0.036 0.000 0.906 176 K HN 1.610 nan 8.250 nan 0.000 0.364 177 G N 0.927 109.675 108.800 -0.086 0.000 5.068 177 G HA2 0.153 4.108 3.960 -0.009 0.000 0.218 177 G HA3 0.153 4.108 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 44.743 45.100 -0.081 0.000 0.776 177 G HN 0.521 nan 8.290 nan 0.000 0.284 178 G N 0.486 109.204 108.800 -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 -0.860 174.028 174.900 -0.020 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 3.249 123.331 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.376 175.997 175.900 -0.465 0.000 0.967 179 Y CA -2.463 55.281 58.100 -0.593 0.000 1.121 179 Y CB -0.536 37.585 38.460 -0.564 0.000 1.149 179 Y HN 0.603 nan 8.280 nan 0.000 0.641 180 F N -1.156 118.835 119.950 0.068 0.000 3.048 180 F HA -0.257 4.265 4.527 -0.009 0.000 0.287 180 F C -1.988 173.786 175.800 -0.042 0.000 0.796 180 F CA -0.667 57.310 58.000 -0.037 0.000 1.111 180 F CB -2.400 36.470 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 0.184 177.496 177.300 0.021 0.000 1.216 181 P CA -0.093 63.023 63.100 0.026 0.000 0.771 181 P CB 1.177 32.866 31.700 -0.018 0.000 0.864 182 V N 2.718 122.643 119.914 0.018 0.000 2.763 182 V HA 0.066 4.180 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 -0.782 61.524 62.300 0.011 0.000 1.138 182 V CB -0.678 31.146 31.823 0.001 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 -1.286 175.998 177.300 -0.026 0.000 0.763 183 P CA 3.450 66.547 63.100 -0.003 0.000 1.069 183 P CB -1.803 29.904 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 -0.007 0.000 1.141 184 P CA 2.311 65.368 63.100 -0.073 0.000 0.951 184 P CB -0.909 30.649 31.700 -0.236 0.000 0.778 185 V N -0.701 119.202 119.914 -0.019 0.000 2.809 185 V HA -0.058 4.056 4.120 -0.009 0.000 0.256 185 V C 1.350 177.418 176.094 -0.043 0.000 1.080 185 V CA 1.253 63.546 62.300 -0.012 0.000 1.102 185 V CB -1.067 30.732 31.823 -0.040 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.555 120.943 120.400 -0.019 0.000 2.485 186 D HA 0.166 4.800 4.640 -0.009 0.000 0.221 186 D C 1.554 177.892 176.300 0.064 0.000 1.112 186 D CA 0.704 54.716 54.000 0.020 0.000 0.911 186 D CB 1.216 42.048 40.800 0.054 0.000 1.019 186 D HN 0.330 nan 8.370 nan 0.000 0.516 187 S N 3.028 118.774 115.700 0.076 0.000 2.574 187 S HA -0.258 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 1.208 59.452 58.200 0.074 0.000 1.144 187 S CB -0.503 62.754 63.200 0.094 0.000 1.130 187 S HN 1.275 nan 8.310 nan 0.000 0.444 188 A N -1.685 121.185 122.820 0.084 0.000 2.447 188 A HA 0.370 4.684 4.320 -0.009 0.000 0.348 188 A C 0.218 177.822 177.584 0.035 0.000 0.760 188 A CA 0.089 52.169 52.037 0.073 0.000 0.569 188 A CB -0.568 18.485 19.000 0.088 0.000 1.592 188 A HN 0.186 nan 8.150 nan 0.000 0.368 189 Q N -0.131 119.687 119.800 0.030 0.000 1.879 189 Q HA -0.115 4.220 4.340 -0.009 0.000 0.214 189 Q C 1.242 177.228 176.000 -0.022 0.000 0.973 189 Q CA 1.907 57.705 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 0.841 121.285 120.400 0.074 0.000 3.111 190 D HA -0.282 4.352 4.640 -0.009 0.000 0.190 190 D C 1.648 177.962 176.300 0.024 0.000 1.141 190 D CA 2.265 56.344 54.000 0.131 0.000 0.888 190 D CB -0.741 40.185 40.800 0.210 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.343 120.873 120.570 -0.067 0.000 2.163 191 I HA -0.235 3.930 4.170 -0.009 0.000 0.243 191 I C 2.381 178.271 176.117 -0.378 0.000 1.085 191 I CA 1.439 62.459 61.300 -0.466 0.000 1.347 191 I CB -0.565 37.205 38.000 -0.383 0.000 1.044 191 I HN 0.008 nan 8.210 nan 0.000 0.408 192 R N 0.755 121.072 120.500 -0.305 0.000 2.078 192 R HA -0.054 4.280 4.340 -0.009 0.000 0.224 192 R C 2.424 178.586 176.300 -0.229 0.000 1.149 192 R CA 1.648 57.510 56.100 -0.397 0.000 0.916 192 R CB -1.093 28.682 30.300 -0.874 0.000 0.821 192 R HN 0.277 nan 8.270 nan 0.000 0.434 193 S N 1.293 116.922 115.700 -0.119 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 2.206 60.518 58.200 0.185 0.000 1.219 193 S CB -0.536 62.778 63.200 0.190 0.000 1.124 193 S HN 0.434 nan 8.310 nan 0.000 0.436 194 E N 0.987 121.171 120.200 -0.026 0.000 2.065 194 E HA -0.203 4.142 4.350 -0.009 0.000 0.201 194 E C 2.064 178.600 176.600 -0.106 0.000 1.016 194 E CA 1.782 58.144 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 -0.327 119.165 119.600 -0.181 0.000 2.195 195 M HA -0.235 4.240 4.480 -0.009 0.000 0.260 195 M C 2.427 178.671 176.300 -0.094 0.000 1.066 195 M CA 1.364 56.553 55.300 -0.184 0.000 1.089 195 M CB -0.470 31.984 32.600 -0.243 0.000 1.377 195 M HN 0.344 nan 8.290 nan 0.000 0.411 196 C N 0.518 119.807 119.300 -0.019 0.000 2.496 196 C HA -0.120 4.334 4.460 -0.009 0.000 0.281 196 C C 2.638 177.637 174.990 0.015 0.000 1.250 196 C CA 0.481 59.519 59.018 0.032 0.000 1.717 196 C CB -1.227 26.576 27.740 0.105 0.000 2.082 196 C HN 0.533 nan 8.230 nan 0.000 0.472 197 L N 1.126 122.362 121.223 0.020 0.000 2.026 197 L HA -0.282 4.052 4.340 -0.009 0.000 0.231 197 L C 2.539 179.412 176.870 0.006 0.000 1.095 197 L CA 1.964 56.814 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 0.268 nan 8.230 nan 0.000 0.444 198 V N -1.026 118.883 119.914 -0.009 0.000 2.407 198 V HA -0.332 3.783 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 2.055 64.349 62.300 -0.010 0.000 1.049 198 V CB -0.530 31.277 31.823 -0.027 0.000 0.662 198 V HN 0.389 nan 8.190 nan 0.000 0.455 199 M N -0.322 119.265 119.600 -0.021 0.000 2.073 199 M HA -0.252 4.222 4.480 -0.009 0.000 0.258 199 M C 2.373 178.683 176.300 0.017 0.000 1.070 199 M CA 2.192 57.487 55.300 -0.008 0.000 1.103 199 M CB -0.476 32.113 32.600 -0.018 0.000 1.321 199 M HN 0.412 nan 8.290 nan 0.000 0.405 200 E N -0.350 119.861 120.200 0.019 0.000 2.031 200 E HA -0.298 4.046 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 1.588 58.001 56.400 0.020 0.000 0.800 200 E CB -0.403 29.309 29.700 0.020 0.000 0.752 200 E HN 0.562 nan 8.360 nan 0.000 0.447 201 Q N 0.866 120.674 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.062 4.340 -0.009 0.000 0.211 201 Q C 2.166 178.172 176.000 0.011 0.000 1.002 201 Q CA 2.210 58.020 55.803 0.012 0.000 0.868 201 Q CB -0.208 28.536 28.738 0.010 0.000 0.931 201 Q HN 0.194 nan 8.270 nan 0.000 0.414 202 M N -1.391 118.220 119.600 0.017 0.000 2.358 202 M HA -0.012 4.463 4.480 -0.009 0.000 0.264 202 M C 0.893 177.204 176.300 0.020 0.000 1.064 202 M CA 1.758 57.071 55.300 0.022 0.000 1.093 202 M CB 0.344 32.968 32.600 0.040 0.000 1.401 202 M HN 0.545 nan 8.290 nan 0.000 0.440 203 G N -0.710 108.101 108.800 0.019 0.000 2.183 203 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.168 203 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.168 203 G C -0.228 174.680 174.900 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 -0.239 120.998 121.223 0.023 0.000 2.448 204 L HA 0.891 5.226 4.340 -0.009 0.000 0.258 204 L C 0.578 177.459 176.870 0.019 0.000 1.104 204 L CA -1.510 53.345 54.840 0.025 0.000 0.800 204 L CB 1.050 43.145 42.059 0.059 0.000 1.241 204 L HN -0.113 nan 8.230 nan 0.000 0.472 205 V N 1.188 121.109 119.914 0.012 0.000 2.409 205 V HA 0.387 4.502 4.120 -0.009 0.000 0.291 205 V C -0.109 176.011 176.094 0.044 0.000 1.020 205 V CA -0.634 61.675 62.300 0.014 0.000 0.848 205 V CB 1.854 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 4.880 124.825 119.914 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 33.465 31.823 0.073 0.000 0.995 206 V HN 0.981 nan 8.190 nan 0.000 0.476 207 E N 2.383 122.628 120.200 0.075 0.000 2.514 207 E HA 0.556 4.901 4.350 -0.009 0.000 0.215 207 E C 0.112 176.735 176.600 0.037 0.000 0.946 207 E CA 0.565 56.999 56.400 0.058 0.000 1.038 207 E CB 1.389 31.135 29.700 0.077 0.000 1.069 207 E HN 0.819 nan 8.360 nan 0.000 0.503 208 A N 1.274 124.124 122.820 0.050 0.000 2.624 208 A HA 0.315 4.630 4.320 -0.009 0.000 0.303 208 A C -1.689 175.980 177.584 0.143 0.000 0.885 208 A CA -0.919 51.129 52.037 0.018 0.000 0.639 208 A CB 0.040 19.047 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.047 119.188 119.070 0.119 0.000 2.928 209 H HA 1.010 5.561 4.556 -0.009 0.000 0.371 209 H C -0.619 174.806 175.328 0.161 0.000 1.186 209 H CA -0.136 55.962 56.048 0.083 0.000 1.134 209 H CB 1.131 30.914 29.762 0.036 0.000 1.824 209 H HN 2.041 nan 8.280 nan 0.000 0.554 210 H N -2.157 117.127 119.070 0.356 0.000 2.864 210 H HA 0.246 4.796 4.556 -0.009 0.000 0.265 210 H C -1.652 173.775 175.328 0.164 0.000 1.452 210 H CA -0.995 55.242 56.048 0.316 0.000 1.153 210 H CB 0.411 30.345 29.762 0.287 0.000 1.792 210 H HN 0.868 nan 8.280 nan 0.000 0.472 211 H N 1.217 120.460 119.070 0.288 0.000 2.646 211 H HA 0.227 4.777 4.556 -0.010 0.000 0.325 211 H C -0.058 175.439 175.328 0.282 0.000 1.075 211 H CA 0.041 56.155 56.048 0.110 0.000 1.421 211 H CB 1.070 30.914 29.762 0.135 0.000 1.461 211 H HN 0.624 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 0.272 176.842 176.600 -0.050 0.000 1.312 212 E CA -0.317 56.128 56.400 0.076 0.000 2.005 212 E CB 0.609 30.210 29.700 -0.166 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.096 119.608 119.914 -0.350 0.000 3.023 213 V HA 0.497 4.611 4.120 -0.009 0.000 0.384 213 V C -0.051 175.940 176.094 -0.172 0.000 1.289 213 V CA -0.402 61.653 62.300 -0.409 0.000 1.383 213 V CB -0.302 31.118 31.823 -0.671 0.000 1.388 213 V HN 0.438 nan 8.190 nan 0.000 0.551 214 A N -0.159 122.622 122.820 -0.064 0.000 2.357 214 A HA 0.598 4.913 4.320 -0.009 0.000 0.295 214 A C 1.203 178.888 177.584 0.168 0.000 1.121 214 A CA 0.297 52.367 52.037 0.056 0.000 0.742 214 A CB 1.051 20.111 19.000 0.099 0.000 1.181 214 A HN 0.499 nan 8.150 nan 0.000 0.454 215 T N 0.851 115.497 114.554 0.153 0.000 2.850 215 T HA -0.354 3.990 4.350 -0.009 0.000 0.232 215 T C 1.087 175.863 174.700 0.128 0.000 1.186 215 T CA 2.502 64.683 62.100 0.135 0.000 1.104 215 T CB -0.634 68.383 68.868 0.249 0.000 0.792 215 T HN 1.989 nan 8.240 nan 0.000 0.505 216 A N 1.131 124.143 122.820 0.320 0.000 2.938 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.344 216 A C 1.143 178.995 177.584 0.448 0.000 1.142 216 A CA 0.199 52.428 52.037 0.320 0.000 0.841 216 A CB -0.189 18.976 19.000 0.274 0.000 1.083 216 A HN 1.767 nan 8.150 nan 0.000 0.479 217 G N 0.526 109.439 108.800 0.188 0.000 2.248 217 G HA2 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G HA3 -0.202 3.752 3.960 -0.009 0.000 0.263 217 G C -0.008 174.602 174.900 -0.483 0.000 1.082 217 G CA 0.070 45.143 45.100 -0.045 0.000 0.863 217 G HN 0.742 nan 8.290 nan 0.000 0.495 218 Q N -0.090 119.224 119.800 -0.809 0.000 2.307 218 Q HA 0.345 4.679 4.340 -0.009 0.000 0.259 218 Q C 0.116 175.481 176.000 -1.057 0.000 0.998 218 Q CA 0.177 55.270 55.803 -1.183 0.000 0.923 218 Q CB 0.339 28.425 28.738 -1.087 0.000 1.196 218 Q HN 0.624 nan 8.270 nan 0.000 0.416 219 N N 2.323 120.352 118.700 -1.119 0.000 2.238 219 N HA 0.332 5.066 4.740 -0.009 0.000 0.302 219 N C -1.497 173.199 175.510 -1.357 0.000 1.072 219 N CA -0.604 51.759 53.050 -1.144 0.000 0.792 219 N CB 2.077 40.019 38.487 -0.907 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.417 121.096 120.200 -0.869 0.000 2.292 220 E HA 0.528 4.872 4.350 -0.009 0.000 0.272 220 E C -1.762 174.684 176.600 -0.257 0.000 0.881 220 E CA -0.740 55.327 56.400 -0.555 0.000 0.754 220 E CB 1.573 30.974 29.700 -0.499 0.000 1.201 220 E HN 0.220 nan 8.360 nan 0.000 0.425 221 V N 2.412 122.403 119.914 0.129 0.000 2.531 221 V HA 0.719 4.833 4.120 -0.009 0.000 0.301 221 V C -0.270 176.025 176.094 0.334 0.000 1.034 221 V CA -0.763 61.705 62.300 0.281 0.000 0.865 221 V CB 1.316 33.340 31.823 0.334 0.000 0.995 221 V HN 0.780 nan 8.190 nan 0.000 0.424 222 A N 3.210 126.165 122.820 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 51.661 52.037 0.159 0.000 0.821 222 A CB 1.273 20.346 19.000 0.122 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.655 116.277 114.554 0.112 0.000 2.928 223 T HA 0.349 4.694 4.350 -0.009 0.000 0.296 223 T C -0.130 174.616 174.700 0.078 0.000 1.000 223 T CA -0.506 61.655 62.100 0.102 0.000 0.989 223 T CB 1.031 69.978 68.868 0.131 0.000 1.005 223 T HN 0.696 nan 8.240 nan 0.000 0.442 224 R N 2.358 122.901 120.500 0.072 0.000 2.504 224 R HA 0.148 4.483 4.340 -0.009 0.000 0.291 224 R C 0.589 176.846 176.300 -0.071 0.000 0.974 224 R CA -0.182 55.967 56.100 0.081 0.000 1.077 224 R CB -0.094 30.192 30.300 -0.024 0.000 0.926 224 R HN 0.633 nan 8.270 nan 0.000 0.407 225 F N 1.996 121.943 119.950 -0.005 0.000 2.670 225 F HA -0.136 4.385 4.527 -0.009 0.000 0.325 225 F C 0.242 176.031 175.800 -0.018 0.000 1.125 225 F CA -0.065 57.922 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 0.574 nan 8.300 nan 0.000 0.640 226 N N -2.117 116.562 118.700 -0.035 0.000 3.701 226 N HA 0.484 5.218 4.740 -0.009 0.000 0.328 226 N C -1.605 173.924 175.510 0.031 0.000 1.359 226 N CA -0.012 52.977 53.050 -0.101 0.000 0.622 226 N CB 1.182 39.602 38.487 -0.111 0.000 3.393 226 N HN 0.945 nan 8.380 nan 0.000 0.505 227 T N -0.791 113.780 114.554 0.030 0.000 2.876 227 T HA 0.379 4.723 4.350 -0.009 0.000 0.289 227 T C 1.213 175.981 174.700 0.115 0.000 1.014 227 T CA -0.602 61.545 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 0.603 nan 8.240 nan 0.000 0.458 228 M N 1.770 121.492 119.600 0.204 0.000 2.255 228 M HA -0.127 4.347 4.480 -0.009 0.000 0.260 228 M C 2.029 178.425 176.300 0.159 0.000 1.069 228 M CA 2.473 57.868 55.300 0.158 0.000 1.089 228 M CB -2.314 30.396 32.600 0.182 0.000 1.269 228 M HN 0.604 nan 8.290 nan 0.000 0.434 229 T N 0.081 114.733 114.554 0.163 0.000 2.649 229 T HA -0.224 4.121 4.350 -0.009 0.000 0.268 229 T C 1.808 176.615 174.700 0.178 0.000 1.036 229 T CA 2.343 64.545 62.100 0.169 0.000 1.157 229 T CB -0.405 68.508 68.868 0.075 0.000 0.861 229 T HN 0.409 nan 8.240 nan 0.000 0.445 230 K N 0.892 121.358 120.400 0.109 0.000 1.973 230 K HA -0.048 4.266 4.320 -0.009 0.000 0.210 230 K C 2.383 179.037 176.600 0.090 0.000 1.045 230 K CA 1.428 57.765 56.287 0.083 0.000 0.937 230 K CB -0.175 32.344 32.500 0.033 0.000 0.721 230 K HN 0.140 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 -0.196 4.119 4.320 -0.009 0.000 0.212 231 K C 1.822 178.491 176.600 0.116 0.000 1.050 231 K CA 1.822 58.130 56.287 0.034 0.000 0.929 231 K CB -0.603 31.871 32.500 -0.044 0.000 0.714 231 K HN 0.244 nan 8.250 nan 0.000 0.443 232 A N 1.932 124.886 122.820 0.223 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 2.577 54.769 52.037 0.257 0.000 0.648 232 A CB -1.361 17.838 19.000 0.332 0.000 0.832 232 A HN 0.791 nan 8.150 nan 0.000 0.455 233 D N -0.468 120.007 120.400 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 1.409 55.482 54.000 0.122 0.000 0.867 233 D CB -0.485 40.529 40.800 0.357 0.000 0.929 233 D HN 0.694 nan 8.370 nan 0.000 0.492 234 E N 0.232 120.463 120.200 0.052 0.000 2.106 234 E HA -0.095 4.249 4.350 -0.009 0.000 0.192 234 E C 2.363 178.992 176.600 0.048 0.000 0.984 234 E CA 0.285 56.715 56.400 0.050 0.000 0.806 234 E CB 0.122 29.849 29.700 0.045 0.000 0.750 234 E HN 0.355 nan 8.360 nan 0.000 0.458 235 I N 1.561 122.129 120.570 -0.004 0.000 2.208 235 I HA -0.248 3.916 4.170 -0.009 0.000 0.245 235 I C 2.333 178.408 176.117 -0.069 0.000 1.097 235 I CA 1.269 62.529 61.300 -0.067 0.000 1.363 235 I CB -0.989 36.919 38.000 -0.153 0.000 1.051 235 I HN 0.103 nan 8.210 nan 0.000 0.413 236 Q N 0.282 120.022 119.800 -0.099 0.000 2.152 236 Q HA -0.163 4.171 4.340 -0.009 0.000 0.206 236 Q C 2.129 178.136 176.000 0.012 0.000 0.985 236 Q CA 1.402 57.163 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 -1.147 119.450 120.570 0.045 0.000 2.296 237 I HA -0.199 3.966 4.170 -0.009 0.000 0.242 237 I C 2.083 178.260 176.117 0.101 0.000 1.087 237 I CA 0.692 62.042 61.300 0.084 0.000 1.393 237 I CB -1.639 36.401 38.000 0.068 0.000 1.093 237 I HN 0.177 nan 8.210 nan 0.000 0.421 238 Y N 2.624 122.904 120.300 -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 2.106 60.173 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 -1.058 119.353 120.400 0.020 0.000 1.973 239 K HA -0.241 4.073 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 1.708 57.852 56.287 -0.239 0.000 0.937 239 K CB -1.170 31.089 32.500 -0.402 0.000 0.721 239 K HN 0.465 nan 8.250 nan 0.000 0.438 240 Y N 2.040 122.285 120.300 -0.091 0.000 2.132 240 Y HA -0.320 4.225 4.550 -0.009 0.000 0.280 240 Y C 2.088 177.964 175.900 -0.039 0.000 1.193 240 Y CA 1.402 59.502 58.100 -0.000 0.000 1.157 240 Y CB -0.410 38.059 38.460 0.015 0.000 0.966 240 Y HN -0.182 nan 8.280 nan 0.000 0.511 241 V N -1.017 118.879 119.914 -0.030 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 -0.281 0.000 1.045 241 V CA 1.605 63.807 62.300 -0.163 0.000 1.024 241 V CB -0.538 31.226 31.823 -0.099 0.000 0.651 241 V HN 0.387 nan 8.190 nan 0.000 0.449 242 V N -0.407 119.286 119.914 -0.368 0.000 2.220 242 V HA -0.363 3.752 4.120 -0.009 0.000 0.246 242 V C 2.176 178.070 176.094 -0.335 0.000 1.049 242 V CA 2.654 64.640 62.300 -0.523 0.000 1.003 242 V CB -1.024 30.334 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 -0.197 0.000 2.330 243 H HA -0.273 4.277 4.556 -0.009 0.000 0.290 243 H C 2.374 177.610 175.328 -0.152 0.000 1.111 243 H CA 2.332 58.303 56.048 -0.129 0.000 1.226 243 H CB -0.042 29.683 29.762 -0.061 0.000 1.355 243 H HN 0.482 nan 8.280 nan 0.000 0.485 244 N N -0.725 117.911 118.700 -0.106 0.000 2.148 244 N HA -0.105 4.630 4.740 -0.009 0.000 0.186 244 N C 1.927 177.398 175.510 -0.064 0.000 1.031 244 N CA 1.034 53.984 53.050 -0.166 0.000 0.848 244 N CB 0.123 38.357 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 3.887 4.120 -0.009 0.000 0.246 245 V C 2.295 178.336 176.094 -0.088 0.000 1.049 245 V CA 1.907 64.132 62.300 -0.126 0.000 1.024 245 V CB -1.061 30.581 31.823 -0.301 0.000 0.648 245 V HN 0.367 nan 8.190 nan 0.000 0.447 246 A N -0.115 122.611 122.820 -0.157 0.000 1.903 246 A HA -0.362 3.953 4.320 -0.009 0.000 0.219 246 A C 2.288 179.917 177.584 0.074 0.000 1.191 246 A CA 2.530 54.513 52.037 -0.091 0.000 0.638 246 A CB -0.933 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 2.094 177.465 175.328 0.073 0.000 1.048 247 H CA 1.526 57.594 56.048 0.033 0.000 1.353 247 H CB -0.298 29.467 29.762 0.005 0.000 1.414 247 H HN 0.559 nan 8.280 nan 0.000 0.536 248 R N -0.359 120.291 120.500 0.251 0.000 2.189 248 R HA -0.078 4.256 4.340 -0.009 0.000 0.223 248 R C 1.702 178.149 176.300 0.245 0.000 1.092 248 R CA 0.815 57.049 56.100 0.222 0.000 0.989 248 R CB -0.414 30.022 30.300 0.225 0.000 0.876 248 R HN 0.287 nan 8.270 nan 0.000 0.457 249 F N -0.900 119.024 119.950 -0.043 0.000 2.234 249 F HA 0.101 4.622 4.527 -0.009 0.000 0.296 249 F C 1.731 177.496 175.800 -0.058 0.000 1.089 249 F CA 0.913 58.888 58.000 -0.042 0.000 1.343 249 F CB 0.583 39.566 39.000 -0.028 0.000 1.040 249 F HN 0.394 nan 8.300 nan 0.000 0.498 250 G N -0.124 108.728 108.800 0.087 0.000 2.870 250 G HA2 -0.083 3.871 3.960 -0.009 0.000 0.216 250 G HA3 -0.083 3.871 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 0.143 nan 8.290 nan 0.000 0.573 251 K N 0.184 120.622 120.400 0.062 0.000 2.280 251 K HA 0.741 5.056 4.320 -0.009 0.000 0.234 251 K C -0.680 175.982 176.600 0.104 0.000 1.028 251 K CA -0.619 55.725 56.287 0.094 0.000 0.882 251 K CB 1.676 34.241 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.571 115.213 114.554 0.146 0.000 2.867 252 T HA 0.566 4.911 4.350 -0.009 0.000 0.282 252 T C -1.116 173.642 174.700 0.096 0.000 1.000 252 T CA -0.493 61.705 62.100 0.163 0.000 1.042 252 T CB 1.185 70.186 68.868 0.222 0.000 0.973 252 T HN 0.604 nan 8.240 nan 0.000 0.465 253 A N 2.348 125.224 122.820 0.093 0.000 2.350 253 A HA 0.780 5.095 4.320 -0.009 0.000 0.324 253 A C -0.175 177.417 177.584 0.013 0.000 1.118 253 A CA -0.632 51.375 52.037 -0.050 0.000 0.783 253 A CB 1.670 20.549 19.000 -0.202 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.224 115.689 114.554 -0.147 0.000 2.928 254 T HA 0.505 4.850 4.350 -0.009 0.000 0.296 254 T C -0.993 173.615 174.700 -0.153 0.000 1.000 254 T CA -0.210 61.880 62.100 -0.016 0.000 0.989 254 T CB 0.042 68.984 68.868 0.124 0.000 1.005 254 T HN 0.359 nan 8.240 nan 0.000 0.442 255 F N 4.727 124.805 119.950 0.213 0.000 2.757 255 F HA 0.317 4.838 4.527 -0.009 0.000 0.292 255 F C 1.096 176.991 175.800 0.157 0.000 1.204 255 F CA -0.656 57.453 58.000 0.180 0.000 1.417 255 F CB -0.591 38.480 39.000 0.119 0.000 1.001 255 F HN 0.472 nan 8.300 nan 0.000 0.508 256 M N -0.547 119.183 119.600 0.218 0.000 2.255 256 M HA 0.381 4.855 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 0.350 33.014 32.600 0.106 0.000 1.473 256 M HN -0.266 nan 8.290 nan 0.000 0.462 257 P HA 0.008 nan 4.420 nan 0.000 0.224 257 P C -0.042 177.340 177.300 0.138 0.000 1.157 257 P CA 1.296 64.481 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 -0.586 119.870 120.400 0.093 0.000 3.350 258 K HA 0.214 4.528 4.320 -0.009 0.000 0.167 258 K C -1.887 174.722 176.600 0.015 0.000 1.058 258 K CA -1.355 54.981 56.287 0.082 0.000 0.783 258 K CB 0.538 33.100 32.500 0.104 0.000 0.872 258 K HN -0.185 nan 8.250 nan 0.000 0.561 259 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 1.500 64.534 63.100 -0.109 0.000 0.880 259 P CB 0.068 31.657 31.700 -0.186 0.000 0.791 260 M N -3.289 116.247 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.026 4.480 -0.009 0.000 0.302 260 M C -0.589 175.791 176.300 0.134 0.000 1.234 260 M CA -1.321 53.970 55.300 -0.014 0.000 0.853 260 M CB 1.662 34.224 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.499 121.441 119.950 -0.013 0.000 2.405 261 F HA 0.655 5.176 4.527 -0.010 0.000 0.355 261 F C 0.709 176.533 175.800 0.040 0.000 1.121 261 F CA 0.113 58.125 58.000 0.021 0.000 1.112 261 F CB 0.855 39.862 39.000 0.013 0.000 1.126 261 F HN 0.914 nan 8.300 nan 0.000 0.481 262 G N 3.918 112.573 108.800 -0.243 0.000 2.207 262 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.216 262 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.216 262 G C -0.419 174.445 174.900 -0.061 0.000 1.053 262 G CA 0.317 45.209 45.100 -0.346 0.000 0.764 262 G HN 0.786 nan 8.290 nan 0.000 0.495 263 D N -1.484 118.959 120.400 0.072 0.000 2.750 263 D HA 0.322 4.956 4.640 -0.009 0.000 0.142 263 D C 1.343 177.753 176.300 0.183 0.000 1.370 263 D CA 0.244 54.336 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 -0.736 118.131 118.700 0.277 0.000 1.842 264 N HA 0.078 4.812 4.740 -0.009 0.000 0.226 264 N C -0.320 175.333 175.510 0.238 0.000 1.431 264 N CA 0.746 53.911 53.050 0.192 0.000 0.722 264 N CB 0.962 39.496 38.487 0.078 0.000 1.040 264 N HN 0.360 nan 8.380 nan 0.000 0.534 265 G N 2.645 111.677 108.800 0.387 0.000 2.637 265 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.331 265 G HA3 -0.264 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 0.389 nan 8.290 nan 0.000 0.548 266 S N 1.242 117.103 115.700 0.268 0.000 2.536 266 S HA 0.381 4.845 4.470 -0.009 0.000 0.294 266 S C 0.916 175.602 174.600 0.144 0.000 1.289 266 S CA 0.164 58.445 58.200 0.134 0.000 1.035 266 S CB 1.275 64.572 63.200 0.163 0.000 0.783 266 S HN 1.942 nan 8.310 nan 0.000 0.497 267 G N 0.353 109.218 108.800 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 2.823 122.490 119.600 0.113 0.000 2.152 268 M HA 0.368 4.842 4.480 -0.009 0.000 0.354 268 M C -0.306 176.087 176.300 0.154 0.000 1.173 268 M CA -0.509 54.840 55.300 0.082 0.000 1.110 268 M CB -0.229 32.395 32.600 0.039 0.000 1.366 268 M HN 0.650 nan 8.290 nan 0.000 0.415 269 H N 2.925 121.996 119.070 0.002 0.000 2.790 269 H HA 0.249 4.800 4.556 -0.009 0.000 0.358 269 H C -0.536 174.793 175.328 0.001 0.000 1.103 269 H CA -0.553 55.492 56.048 -0.005 0.000 1.426 269 H CB 0.612 30.354 29.762 -0.034 0.000 1.424 269 H HN 0.789 nan 8.280 nan 0.000 0.599 270 C N 2.825 122.217 119.300 0.154 0.000 2.397 270 C HA 0.331 4.785 4.460 -0.009 0.000 0.325 270 C C -0.123 175.008 174.990 0.236 0.000 1.201 270 C CA -1.118 58.027 59.018 0.212 0.000 1.377 270 C CB -0.442 27.522 27.740 0.373 0.000 2.038 270 C HN 0.830 nan 8.230 nan 0.000 0.457 271 H N 3.590 122.694 119.070 0.057 0.000 2.487 271 H HA 0.738 5.289 4.556 -0.009 0.000 0.333 271 H C 0.211 175.415 175.328 -0.206 0.000 1.114 271 H CA -0.329 55.684 56.048 -0.058 0.000 1.310 271 H CB 1.291 31.022 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 -1.530 174.251 176.300 -0.865 0.000 1.209 272 M CA -0.898 54.019 55.300 -0.639 0.000 0.826 272 M CB 2.709 34.751 32.600 -0.930 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.375 116.410 115.700 -1.109 0.000 2.675 273 S HA 0.573 5.038 4.470 -0.009 0.000 0.297 273 S C -1.950 172.068 174.600 -0.970 0.000 1.035 273 S CA -0.944 56.267 58.200 -1.647 0.000 0.852 273 S CB 1.106 63.626 63.200 -1.133 0.000 1.051 273 S HN 1.115 nan 8.310 nan 0.000 0.451 274 L N 1.733 122.444 121.223 -0.854 0.000 2.334 274 L HA 1.115 5.450 4.340 -0.009 0.000 0.270 274 L C 0.291 177.128 176.870 -0.054 0.000 1.018 274 L CA -0.739 53.976 54.840 -0.209 0.000 0.811 274 L CB 0.895 42.949 42.059 -0.008 0.000 1.271 274 L HN 1.130 nan 8.230 nan 0.000 0.443 275 A N 0.436 123.246 122.820 -0.018 0.000 2.515 275 A HA 0.807 5.121 4.320 -0.009 0.000 0.296 275 A C 0.105 177.704 177.584 0.025 0.000 1.094 275 A CA -0.472 51.568 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 0.259 120.673 120.400 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 -0.414 32.097 32.500 0.019 0.000 1.000 276 K HN 0.753 nan 8.250 nan 0.000 0.461 277 N N -0.883 117.823 118.700 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 1.168 54.222 53.050 0.007 0.000 0.928 277 N CB 0.241 38.731 38.487 0.004 0.000 1.118 277 N HN 0.337 nan 8.380 nan 0.000 0.471 278 G N 1.224 110.026 108.800 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 -1.411 113.140 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.766 4.350 -0.009 0.000 0.300 279 T C -0.436 174.263 174.700 -0.001 0.000 0.988 279 T CA -0.981 61.116 62.100 -0.005 0.000 0.993 279 T CB 0.948 69.817 68.868 0.002 0.000 0.984 279 T HN 0.332 nan 8.240 nan 0.000 0.442 280 N N 4.168 122.864 118.700 -0.007 0.000 2.558 280 N HA 0.209 4.943 4.740 -0.009 0.000 0.233 280 N C 1.034 176.586 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.845 39.299 38.487 -0.056 0.000 1.175 280 N HN 0.451 nan 8.380 nan 0.000 0.512 281 L N -1.107 120.172 121.223 0.094 0.000 2.922 281 L HA 0.037 4.372 4.340 -0.009 0.000 0.255 281 L C 0.221 177.167 176.870 0.125 0.000 1.165 281 L CA 0.642 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 0.491 nan 8.230 nan 0.000 0.453 282 F N -0.534 119.367 119.950 -0.082 0.000 2.714 282 F HA 0.265 4.786 4.527 -0.009 0.000 0.294 282 F C 1.885 177.638 175.800 -0.079 0.000 1.120 282 F CA -0.030 57.909 58.000 -0.100 0.000 1.398 282 F CB 0.155 39.052 39.000 -0.172 0.000 1.120 282 F HN 0.200 nan 8.300 nan 0.000 0.589 283 S N -0.893 114.856 115.700 0.082 0.000 2.661 283 S HA 0.671 5.135 4.470 -0.009 0.000 0.265 283 S C 0.342 174.944 174.600 0.004 0.000 1.225 283 S CA 0.361 58.573 58.200 0.021 0.000 0.986 283 S CB 0.663 63.863 63.200 0.001 0.000 1.008 283 S HN 0.545 nan 8.310 nan 0.000 0.565 284 G N 1.146 109.943 108.800 -0.005 0.000 2.302 284 G HA2 0.124 4.078 3.960 -0.009 0.000 0.264 284 G HA3 0.124 4.078 3.960 -0.009 0.000 0.264 284 G C -1.515 173.382 174.900 -0.005 0.000 1.335 284 G CA -0.026 45.072 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 54.334 54.000 0.012 0.000 1.070 285 D CB 1.551 42.361 40.800 0.016 0.000 1.134 285 D HN 1.549 nan 8.370 nan 0.000 0.590 286 K N -0.179 120.254 120.400 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 -0.261 56.087 56.287 0.101 0.000 1.669 286 K CB -2.135 30.417 32.500 0.087 0.000 2.014 286 K HN 0.654 nan 8.250 nan 0.000 0.322 287 Y N 1.469 121.782 120.300 0.021 0.000 2.666 287 Y HA -0.189 4.355 4.550 -0.009 0.000 0.047 287 Y C 0.677 176.587 175.900 0.015 0.000 1.851 287 Y CA 2.138 60.258 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 1.883 nan 8.280 nan 0.000 0.279 288 A N 2.966 125.487 122.820 -0.498 0.000 2.783 288 A HA 0.148 4.462 4.320 -0.009 0.000 0.292 288 A C 2.487 179.927 177.584 -0.239 0.000 1.495 288 A CA 2.350 54.096 52.037 -0.484 0.000 0.787 288 A CB -1.889 16.571 19.000 -0.899 0.000 1.017 288 A HN 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.249 106.473 108.800 -0.129 0.000 2.512 289 G HA2 0.104 4.058 3.960 -0.009 0.000 0.254 289 G HA3 0.104 4.058 3.960 -0.009 0.000 0.254 289 G C 0.352 175.217 174.900 -0.058 0.000 1.199 289 G CA 0.170 45.226 45.100 -0.074 0.000 0.941 289 G HN 2.203 nan 8.290 nan 0.000 0.569 290 L N -1.987 119.210 121.223 -0.044 0.000 5.435 290 L HA 0.124 4.458 4.340 -0.009 0.000 0.289 290 L C 0.532 177.394 176.870 -0.013 0.000 1.068 290 L CA 1.776 56.600 54.840 -0.027 0.000 1.213 290 L CB -0.856 41.180 42.059 -0.040 0.000 1.970 290 L HN 2.884 nan 8.230 nan 0.000 0.824 291 S N -2.269 113.417 115.700 -0.023 0.000 2.608 291 S HA 0.416 4.880 4.470 -0.009 0.000 0.285 291 S C -0.002 174.606 174.600 0.012 0.000 1.108 291 S CA -0.069 58.129 58.200 -0.004 0.000 0.858 291 S CB 1.593 64.782 63.200 -0.019 0.000 1.077 291 S HN 0.765 nan 8.310 nan 0.000 0.450 292 E N 1.494 121.744 120.200 0.083 0.000 2.351 292 E HA -0.334 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 -0.417 29.388 29.700 0.175 0.000 0.955 292 E HN 0.659 nan 8.360 nan 0.000 0.504 293 Q N -0.642 119.224 119.800 0.110 0.000 2.045 293 Q HA -0.370 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 2.215 58.004 55.803 -0.024 0.000 0.885 293 Q CB -0.956 27.694 28.738 -0.146 0.000 0.984 293 Q HN 0.481 nan 8.270 nan 0.000 0.414 294 A N 0.808 123.373 122.820 -0.424 0.000 1.881 294 A HA -0.253 4.061 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 2.186 53.807 52.037 -0.693 0.000 0.648 294 A CB -1.039 17.690 19.000 -0.451 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.690 119.450 121.223 -0.138 0.000 2.034 295 L HA -0.296 4.038 4.340 -0.009 0.000 0.217 295 L C 2.543 179.257 176.870 -0.259 0.000 1.077 295 L CA 2.336 57.035 54.840 -0.235 0.000 0.769 295 L CB -1.180 40.736 42.059 -0.239 0.000 0.890 295 L HN 0.564 nan 8.230 nan 0.000 0.435 296 Y N -2.916 117.370 120.300 -0.024 0.000 2.207 296 Y HA -0.306 4.238 4.550 -0.009 0.000 0.287 296 Y C 2.448 178.351 175.900 0.004 0.000 1.156 296 Y CA 1.536 59.641 58.100 0.007 0.000 1.182 296 Y CB -0.769 37.699 38.460 0.014 0.000 0.979 296 Y HN 0.080 nan 8.280 nan 0.000 0.521 297 Y N 0.305 120.628 120.300 0.037 0.000 2.060 297 Y HA -0.290 4.254 4.550 -0.009 0.000 0.276 297 Y C 2.283 178.208 175.900 0.043 0.000 1.127 297 Y CA 1.859 59.992 58.100 0.055 0.000 1.104 297 Y CB -0.708 37.741 38.460 -0.018 0.000 0.983 297 Y HN -0.037 nan 8.280 nan 0.000 0.483 298 I N 0.390 121.065 120.570 0.176 0.000 2.285 298 I HA -0.389 3.776 4.170 -0.009 0.000 0.253 298 I C 2.537 178.665 176.117 0.018 0.000 1.104 298 I CA 1.725 63.066 61.300 0.068 0.000 1.372 298 I CB -1.212 36.711 38.000 -0.127 0.000 1.057 298 I HN 0.384 nan 8.210 nan 0.000 0.431 299 G N 0.262 109.034 108.800 -0.046 0.000 2.524 299 G HA2 -0.142 3.812 3.960 -0.009 0.000 0.215 299 G HA3 -0.142 3.812 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 0.818 45.875 45.100 -0.071 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.645 109.414 108.800 -0.051 0.000 2.649 300 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.220 300 G HA3 -0.297 3.657 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 2.457 47.527 45.100 -0.051 0.000 0.777 300 G HN 0.451 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 0.191 120.795 120.570 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 2.661 63.966 61.300 0.009 0.000 1.335 302 I CB -1.035 36.976 38.000 0.018 0.000 1.031 302 I HN 0.433 nan 8.210 nan 0.000 0.420 303 K N 1.002 121.271 120.400 -0.218 0.000 1.978 303 K HA -0.155 4.160 4.320 -0.009 0.000 0.214 303 K C 1.745 178.003 176.600 -0.570 0.000 1.049 303 K CA 1.563 57.581 56.287 -0.448 0.000 0.939 303 K CB -0.213 31.891 32.500 -0.661 0.000 0.721 303 K HN 0.461 nan 8.250 nan 0.000 0.441 304 H N -0.392 118.523 119.070 -0.258 0.000 2.568 304 H HA 0.327 4.878 4.556 -0.009 0.000 0.302 304 H C 1.264 176.504 175.328 -0.147 0.000 1.065 304 H CA 0.338 56.198 56.048 -0.313 0.000 1.140 304 H CB 0.214 29.484 29.762 -0.819 0.000 1.474 304 H HN 0.323 nan 8.280 nan 0.000 0.545 305 A N 2.164 124.968 122.820 -0.027 0.000 1.881 305 A HA -0.309 4.005 4.320 -0.009 0.000 0.219 305 A C 2.320 179.903 177.584 -0.002 0.000 1.215 305 A CA 1.917 53.968 52.037 0.024 0.000 0.648 305 A CB -0.302 18.679 19.000 -0.031 0.000 0.832 305 A HN 0.371 nan 8.150 nan 0.000 0.455 306 K N -0.672 119.713 120.400 -0.024 0.000 2.000 306 K HA -0.193 4.121 4.320 -0.009 0.000 0.218 306 K C 2.378 179.019 176.600 0.069 0.000 1.053 306 K CA 1.473 57.762 56.287 0.004 0.000 0.946 306 K CB -0.627 31.869 32.500 -0.006 0.000 0.723 306 K HN 0.475 nan 8.250 nan 0.000 0.446 307 A N 2.291 125.169 122.820 0.098 0.000 1.927 307 A HA -0.220 4.094 4.320 -0.009 0.000 0.220 307 A C 2.238 179.928 177.584 0.176 0.000 1.185 307 A CA 2.064 54.193 52.037 0.153 0.000 0.639 307 A CB -0.998 18.137 19.000 0.225 0.000 0.820 307 A HN 0.393 nan 8.150 nan 0.000 0.451 308 I N 0.406 121.097 120.570 0.202 0.000 2.099 308 I HA -0.298 3.867 4.170 -0.009 0.000 0.239 308 I C 1.950 178.209 176.117 0.237 0.000 1.066 308 I CA 2.125 63.572 61.300 0.246 0.000 1.324 308 I CB -1.571 36.624 38.000 0.325 0.000 1.037 308 I HN 0.498 nan 8.210 nan 0.000 0.401 309 N N 2.648 121.477 118.700 0.214 0.000 2.588 309 N HA -0.110 4.624 4.740 -0.009 0.000 0.190 309 N C 1.517 177.167 175.510 0.234 0.000 1.094 309 N CA 1.346 54.517 53.050 0.203 0.000 0.921 309 N CB -0.609 37.892 38.487 0.024 0.000 0.959 309 N HN 0.480 nan 8.380 nan 0.000 0.448 310 A N 0.100 123.051 122.820 0.218 0.000 2.016 310 A HA 0.160 4.474 4.320 -0.009 0.000 0.217 310 A C 2.130 179.890 177.584 0.293 0.000 1.162 310 A CA 0.432 52.623 52.037 0.258 0.000 0.662 310 A CB -0.300 18.823 19.000 0.205 0.000 0.812 310 A HN 0.328 nan 8.150 nan 0.000 0.450 311 L N -1.636 119.683 121.223 0.161 0.000 2.221 311 L HA 0.136 4.471 4.340 -0.009 0.000 0.202 311 L C 1.856 178.774 176.870 0.080 0.000 1.074 311 L CA 1.153 56.004 54.840 0.019 0.000 0.795 311 L CB -0.112 41.884 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.246 122.653 122.820 0.132 0.000 2.965 312 A HA 0.322 4.637 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 -0.119 51.987 52.037 0.114 0.000 0.977 312 A CB -0.278 18.801 19.000 0.132 0.000 1.127 312 A HN 0.401 nan 8.150 nan 0.000 0.572 313 N N 0.292 119.056 118.700 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 -0.317 52.720 53.050 -0.022 0.000 1.069 313 N CB 1.238 39.603 38.487 -0.203 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 -0.476 176.892 177.300 0.113 0.000 1.306 314 P CA 0.157 63.352 63.100 0.157 0.000 0.782 314 P CB 0.227 32.025 31.700 0.164 0.000 1.337 315 T N -2.939 111.675 114.554 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 1.004 63.152 62.100 0.080 0.000 4.028 315 T CB -2.470 66.423 68.868 0.042 0.000 2.274 315 T HN 0.581 nan 8.240 nan 0.000 0.391 316 T N 3.575 118.223 114.554 0.157 0.000 2.575 316 T HA -0.449 3.896 4.350 -0.009 0.000 0.228 316 T C 1.710 176.523 174.700 0.189 0.000 1.332 316 T CA 2.773 64.981 62.100 0.180 0.000 1.074 316 T CB -1.143 67.769 68.868 0.072 0.000 0.806 316 T HN 0.998 nan 8.240 nan 0.000 0.475 317 N N -0.105 118.654 118.700 0.098 0.000 2.069 317 N HA -0.222 4.513 4.740 -0.009 0.000 0.196 317 N C 2.025 177.580 175.510 0.076 0.000 1.024 317 N CA 1.690 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 -0.728 114.997 115.700 0.041 0.000 2.406 318 S HA -0.265 4.199 4.470 -0.009 0.000 0.242 318 S C 1.394 175.885 174.600 -0.182 0.000 1.079 318 S CA 1.810 59.946 58.200 -0.108 0.000 1.133 318 S CB -0.617 62.443 63.200 -0.233 0.000 1.005 318 S HN 0.552 nan 8.310 nan 0.000 0.443 319 Y N 1.058 121.395 120.300 0.062 0.000 2.583 319 Y HA 0.184 4.728 4.550 -0.010 0.000 0.293 319 Y C 2.116 178.046 175.900 0.050 0.000 1.157 319 Y CA 0.477 58.608 58.100 0.051 0.000 1.315 319 Y CB -0.029 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 0.414 120.905 120.400 0.152 0.000 2.459 320 K HA -0.021 4.293 4.320 -0.009 0.000 0.193 320 K C 1.855 178.528 176.600 0.122 0.000 1.030 320 K CA 0.531 56.886 56.287 0.114 0.000 1.026 320 K CB 0.130 32.678 32.500 0.080 0.000 0.809 320 K HN 0.477 nan 8.250 nan 0.000 0.504 321 R N -0.069 120.500 120.500 0.114 0.000 2.167 321 R HA 0.095 4.429 4.340 -0.009 0.000 0.201 321 R C 1.172 177.545 176.300 0.122 0.000 1.024 321 R CA 0.194 56.368 56.100 0.123 0.000 1.053 321 R CB -0.331 30.034 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 43.012 42.059 0.054 0.000 1.444 322 L HN 0.010 nan 8.230 nan 0.000 0.440 323 V N 0.898 120.895 119.914 0.139 0.000 2.546 323 V HA 0.229 4.343 4.120 -0.009 0.000 0.284 323 V C -1.776 174.396 176.094 0.129 0.000 1.050 323 V CA -1.664 60.711 62.300 0.125 0.000 0.981 323 V CB 1.333 33.230 31.823 0.123 0.000 0.990 323 V HN 0.159 nan 8.190 nan 0.000 0.474 324 P HA 0.074 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 0.710 63.880 63.100 0.116 0.000 0.768 324 P CB 0.409 32.159 31.700 0.083 0.000 0.758 325 G N 2.152 111.082 108.800 0.217 0.000 3.157 325 G HA2 0.388 4.343 3.960 -0.009 0.000 0.206 325 G HA3 0.388 4.343 3.960 -0.009 0.000 0.206 325 G C -0.007 175.244 174.900 0.585 0.000 1.903 325 G CA 0.321 45.653 45.100 0.387 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.306 116.041 120.300 0.079 0.000 3.153 326 Y HA 0.202 4.746 4.550 -0.010 0.000 0.359 326 Y C 1.406 177.358 175.900 0.088 0.000 0.935 326 Y CA 0.559 58.711 58.100 0.086 0.000 0.896 326 Y CB -0.240 38.268 38.460 0.080 0.000 1.311 326 Y HN 0.268 nan 8.280 nan 0.000 0.486 327 E N 2.766 122.630 120.200 -0.560 0.000 2.079 327 E HA 0.382 4.727 4.350 -0.009 0.000 0.191 327 E C 1.043 177.582 176.600 -0.101 0.000 0.961 327 E CA 0.969 57.042 56.400 -0.545 0.000 0.823 327 E CB -0.072 29.264 29.700 -0.607 0.000 0.789 327 E HN 0.440 nan 8.360 nan 0.000 0.459 328 A N 3.717 126.554 122.820 0.028 0.000 2.492 328 A HA 0.182 4.497 4.320 -0.009 0.000 0.254 328 A C -2.139 175.512 177.584 0.111 0.000 1.091 328 A CA -0.820 51.280 52.037 0.106 0.000 0.768 328 A CB -0.137 18.956 19.000 0.155 0.000 1.028 328 A HN -0.021 nan 8.150 nan 0.000 0.498 329 P HA 0.229 nan 4.420 nan 0.000 0.245 329 P C 0.241 177.627 177.300 0.144 0.000 1.740 329 P CA -0.140 63.037 63.100 0.129 0.000 1.125 329 P CB 0.573 32.355 31.700 0.137 0.000 1.747 330 V N -0.368 119.611 119.914 0.109 0.000 3.432 330 V HA 0.285 4.400 4.120 -0.009 0.000 0.298 330 V C 0.759 176.882 176.094 0.049 0.000 1.464 330 V CA -0.004 62.338 62.300 0.070 0.000 1.046 330 V CB -0.204 31.666 31.823 0.077 0.000 0.887 330 V HN 0.137 nan 8.190 nan 0.000 0.441 331 M N 1.601 121.240 119.600 0.065 0.000 2.250 331 M HA 0.433 4.908 4.480 -0.009 0.000 0.344 331 M C -0.718 175.612 176.300 0.050 0.000 1.150 331 M CA -0.141 55.185 55.300 0.043 0.000 1.147 331 M CB 1.377 34.002 32.600 0.042 0.000 1.498 331 M HN 0.163 nan 8.290 nan 0.000 0.461 332 L N 2.849 124.087 121.223 0.025 0.000 2.417 332 L HA 0.563 4.898 4.340 -0.009 0.000 0.258 332 L C 0.116 177.002 176.870 0.026 0.000 1.088 332 L CA 0.081 54.949 54.840 0.047 0.000 0.975 332 L CB -0.034 42.039 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.352 124.194 122.820 0.037 0.000 2.529 333 A HA 0.907 5.222 4.320 -0.009 0.000 0.296 333 A C -1.766 175.846 177.584 0.047 0.000 1.205 333 A CA -0.521 51.478 52.037 -0.063 0.000 0.671 333 A CB 1.362 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 -2.939 117.376 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.397 4.550 -0.009 0.000 0.347 334 Y C 0.464 176.435 175.900 0.117 0.000 1.019 334 Y CA -0.193 57.954 58.100 0.079 0.000 1.032 334 Y CB 1.845 40.359 38.460 0.090 0.000 1.284 334 Y HN 0.636 nan 8.280 nan 0.000 0.466 335 S N 0.420 116.303 115.700 0.304 0.000 3.050 335 S HA 0.408 4.872 4.470 -0.009 0.000 0.261 335 S C 0.831 175.559 174.600 0.212 0.000 1.057 335 S CA 0.662 59.006 58.200 0.239 0.000 1.012 335 S CB -0.277 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 1.245 124.139 122.820 0.123 0.000 3.168 336 A HA -0.141 4.173 4.320 -0.009 0.000 0.249 336 A C 0.605 178.218 177.584 0.048 0.000 1.280 336 A CA 1.867 53.932 52.037 0.047 0.000 1.128 336 A CB -2.076 16.925 19.000 0.002 0.000 1.160 336 A HN 0.974 nan 8.150 nan 0.000 0.900 337 R N -3.327 117.211 120.500 0.064 0.000 4.837 337 R HA 0.203 4.538 4.340 -0.009 0.000 0.225 337 R C 0.250 176.582 176.300 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 29.700 30.300 0.049 0.000 2.075 337 R HN 0.804 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 0.151 175.684 175.510 0.039 0.000 0.971 338 N CA 0.992 54.063 53.050 0.034 0.000 0.861 338 N CB 0.028 38.523 38.487 0.013 0.000 0.925 338 N HN 0.442 nan 8.380 nan 0.000 0.585 339 R N 0.787 121.312 120.500 0.042 0.000 3.564 339 R HA -0.068 4.267 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 1.294 57.420 56.100 0.043 0.000 1.169 339 R CB -1.030 29.290 30.300 0.033 0.000 0.784 339 R HN 0.398 nan 8.270 nan 0.000 0.444 340 S N -2.723 113.007 115.700 0.051 0.000 1.929 340 S HA -0.239 4.226 4.470 -0.009 0.000 0.234 340 S C 0.144 174.790 174.600 0.077 0.000 1.022 340 S CA 1.340 59.586 58.200 0.076 0.000 1.520 340 S CB -1.820 61.431 63.200 0.086 0.000 1.942 340 S HN 1.286 nan 8.310 nan 0.000 0.555 341 A N 1.863 124.721 122.820 0.065 0.000 2.410 341 A HA 0.585 4.899 4.320 -0.009 0.000 0.292 341 A C 1.170 178.812 177.584 0.097 0.000 1.232 341 A CA 0.810 52.887 52.037 0.066 0.000 0.893 341 A CB 0.120 19.149 19.000 0.050 0.000 1.131 341 A HN 1.364 nan 8.150 nan 0.000 0.530 342 S N 2.608 118.390 115.700 0.137 0.000 2.547 342 S HA 0.080 4.544 4.470 -0.009 0.000 0.235 342 S C 0.501 175.212 174.600 0.187 0.000 0.980 342 S CA 0.521 58.849 58.200 0.213 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 4.616 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 0.160 0.000 1.091 343 I CB 1.812 39.950 38.000 0.229 0.000 1.242 343 I HN 0.138 nan 8.210 nan 0.000 0.439 344 R N 7.379 127.927 120.500 0.080 0.000 2.437 344 R HA 0.535 4.869 4.340 -0.009 0.000 0.310 344 R C -0.625 175.688 176.300 0.023 0.000 0.955 344 R CA -0.628 55.511 56.100 0.065 0.000 0.851 344 R CB 1.298 31.617 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 4.608 4.170 -0.009 0.000 0.287 345 I C -2.476 173.602 176.117 -0.066 0.000 1.073 345 I CA -3.254 58.028 61.300 -0.030 0.000 1.216 345 I CB 0.254 38.245 38.000 -0.016 0.000 1.415 345 I HN 0.460 nan 8.210 nan 0.000 0.480 346 P HA 0.011 nan 4.420 nan 0.000 0.270 346 P C 0.614 177.855 177.300 -0.098 0.000 1.223 346 P CA 0.019 63.063 63.100 -0.093 0.000 0.785 346 P CB 1.519 33.131 31.700 -0.147 0.000 0.923 347 V N 2.381 122.251 119.914 -0.073 0.000 4.170 347 V HA -0.097 4.017 4.120 -0.009 0.000 0.295 347 V C 1.157 177.197 176.094 -0.091 0.000 1.025 347 V CA 1.784 64.037 62.300 -0.079 0.000 1.092 347 V CB 0.094 31.886 31.823 -0.052 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.421 117.444 119.914 -0.082 0.000 4.732 348 V HA 0.773 4.887 4.120 -0.009 0.000 0.145 348 V C 1.033 177.084 176.094 -0.072 0.000 1.249 348 V CA 1.043 63.291 62.300 -0.086 0.000 1.164 348 V CB -0.545 31.220 31.823 -0.095 0.000 1.415 348 V HN 2.717 nan 8.190 nan 0.000 0.617 349 A N 0.796 123.579 122.820 -0.062 0.000 4.951 349 A HA -0.135 4.180 4.320 -0.009 0.000 0.255 349 A C 0.712 178.264 177.584 -0.052 0.000 2.318 349 A CA 0.836 52.842 52.037 -0.051 0.000 0.714 349 A CB -2.417 16.555 19.000 -0.048 0.000 1.005 349 A HN 2.163 nan 8.150 nan 0.000 0.316 350 S N 2.612 118.281 115.700 -0.052 0.000 2.555 350 S HA 0.385 4.849 4.470 -0.009 0.000 0.293 350 S C -0.890 173.673 174.600 -0.062 0.000 1.248 350 S CA -0.025 58.144 58.200 -0.052 0.000 1.096 350 S CB 0.590 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 -0.155 nan 4.420 nan 0.000 0.221 351 P C 1.203 178.466 177.300 -0.062 0.000 1.145 351 P CA 0.693 63.761 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 0.512 120.875 120.400 -0.062 0.000 2.144 352 K HA -0.123 4.192 4.320 -0.009 0.000 0.209 352 K C 1.176 177.712 176.600 -0.106 0.000 1.047 352 K CA 1.429 57.673 56.287 -0.071 0.000 0.927 352 K CB -0.574 31.889 32.500 -0.062 0.000 0.716 352 K HN 0.172 nan 8.250 nan 0.000 0.454 353 A N 1.428 124.176 122.820 -0.121 0.000 2.893 353 A HA 0.425 4.739 4.320 -0.009 0.000 0.333 353 A C -0.778 176.712 177.584 -0.155 0.000 1.152 353 A CA -0.667 51.267 52.037 -0.171 0.000 0.782 353 A CB 0.546 19.426 19.000 -0.200 0.000 1.108 353 A HN 0.054 nan 8.150 nan 0.000 0.469 354 R N 1.143 121.559 120.500 -0.141 0.000 2.514 354 R HA 0.825 5.160 4.340 -0.009 0.000 0.301 354 R C -0.235 175.976 176.300 -0.147 0.000 0.962 354 R CA -0.215 55.815 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 3.048 123.445 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.897 4.340 -0.009 0.000 0.258 355 R C -1.066 175.139 176.300 -0.159 0.000 1.172 355 R CA -0.864 55.097 56.100 -0.232 0.000 1.003 355 R CB 0.621 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 1.038 121.494 120.570 -0.191 0.000 2.447 356 I HA 0.316 4.480 4.170 -0.009 0.000 0.287 356 I C -0.917 175.141 176.117 -0.098 0.000 1.023 356 I CA -0.455 60.797 61.300 -0.080 0.000 1.083 356 I CB 1.778 39.803 38.000 0.042 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.471 126.635 120.200 -0.059 0.000 2.114 357 E HA 0.389 4.734 4.350 -0.009 0.000 0.266 357 E C -1.148 175.471 176.600 0.033 0.000 0.896 357 E CA -0.487 55.967 56.400 0.089 0.000 0.750 357 E CB 1.779 31.558 29.700 0.131 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.755 124.677 119.914 0.014 0.000 2.311 358 V HA 0.543 4.657 4.120 -0.009 0.000 0.275 358 V C -1.102 174.831 176.094 -0.268 0.000 1.022 358 V CA -0.661 61.572 62.300 -0.111 0.000 0.830 358 V CB 0.559 32.307 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 30.670 30.300 -0.605 0.000 1.111 359 R HN 0.918 nan 8.270 nan 0.000 0.452 360 F N -2.454 117.550 119.950 0.090 0.000 2.093 360 F HA 0.258 4.779 4.527 -0.010 0.000 0.443 360 F C -2.377 173.458 175.800 0.058 0.000 0.870 360 F CA -0.911 57.132 58.000 0.072 0.000 0.787 360 F CB -0.437 38.602 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 -1.235 176.135 177.300 0.117 0.000 1.195 361 P CA 0.764 63.945 63.100 0.135 0.000 0.768 361 P CB 0.646 32.339 31.700 -0.011 0.000 0.838 362 D N 1.863 122.313 120.400 0.084 0.000 2.619 362 D HA 0.291 4.925 4.640 -0.009 0.000 0.241 362 D C -2.150 174.187 176.300 0.061 0.000 1.087 362 D CA -2.450 51.600 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 0.721 178.046 177.300 0.042 0.000 1.138 363 P CA 1.148 64.305 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 -1.686 121.167 122.820 0.056 0.000 2.337 364 A HA 0.497 4.811 4.320 -0.009 0.000 0.227 364 A C 1.072 178.654 177.584 -0.003 0.000 1.259 364 A CA 0.190 52.255 52.037 0.046 0.000 0.870 364 A CB -0.264 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 -0.563 176.909 177.584 -0.186 0.000 1.135 365 A CA -0.939 51.043 52.037 -0.092 0.000 0.817 365 A CB 0.416 19.355 19.000 -0.102 0.000 1.269 365 A HN 0.392 nan 8.150 nan 0.000 0.469 366 N N 2.172 120.790 118.700 -0.136 0.000 2.416 366 N HA 0.216 4.951 4.740 -0.009 0.000 0.265 366 N C -2.525 172.730 175.510 -0.424 0.000 1.195 366 N CA -1.864 51.055 53.050 -0.219 0.000 0.943 366 N CB 0.170 38.610 38.487 -0.078 0.000 1.115 366 N HN 0.184 nan 8.380 nan 0.000 0.481 367 P HA -0.225 nan 4.420 nan 0.000 0.218 367 P C 0.739 177.513 177.300 -0.876 0.000 1.150 367 P CA 1.491 63.890 63.100 -1.168 0.000 0.841 367 P CB -0.042 31.146 31.700 -0.854 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 -0.142 0.000 1.125 368 Y CA 0.613 58.625 58.100 -0.146 0.000 1.097 368 Y CB -1.309 37.096 38.460 -0.091 0.000 0.978 368 Y HN -0.193 nan 8.280 nan 0.000 0.480 369 L N -0.600 120.655 121.223 0.052 0.000 1.971 369 L HA -0.339 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 1.528 56.409 54.840 0.069 0.000 0.758 369 L CB -1.295 40.772 42.059 0.014 0.000 0.889 369 L HN 0.548 nan 8.230 nan 0.000 0.433 370 C N 0.615 119.836 119.300 -0.132 0.000 2.359 370 C HA -0.280 4.174 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 1.207 60.133 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 1.508 121.329 119.950 -0.215 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 1.319 58.995 58.000 -0.540 0.000 1.199 371 F CB -1.007 37.437 39.000 -0.927 0.000 0.968 371 F HN 0.420 nan 8.300 nan 0.000 0.478 372 A N 0.721 123.652 122.820 0.185 0.000 1.859 372 A HA -0.329 3.985 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 2.650 54.815 52.037 0.214 0.000 0.661 372 A CB -1.587 17.486 19.000 0.121 0.000 0.842 372 A HN 0.401 nan 8.150 nan 0.000 0.455 373 A N -1.308 121.698 122.820 0.310 0.000 1.927 373 A HA -0.131 4.183 4.320 -0.009 0.000 0.220 373 A C 2.104 179.899 177.584 0.353 0.000 1.185 373 A CA 2.018 54.227 52.037 0.288 0.000 0.639 373 A CB -0.648 18.450 19.000 0.164 0.000 0.820 373 A HN 0.489 nan 8.150 nan 0.000 0.451 374 L N -0.420 121.019 121.223 0.361 0.000 1.956 374 L HA -0.190 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 2.009 57.110 54.840 0.435 0.000 0.762 374 L CB -1.297 41.109 42.059 0.578 0.000 0.889 374 L HN 0.511 nan 8.230 nan 0.000 0.433 375 L N -1.130 120.421 121.223 0.548 0.000 1.951 375 L HA -0.328 4.007 4.340 -0.009 0.000 0.222 375 L C 2.617 179.662 176.870 0.292 0.000 1.078 375 L CA 2.091 57.234 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 0.318 nan 8.230 nan 0.000 0.436 376 M N -0.463 119.296 119.600 0.265 0.000 2.146 376 M HA -0.298 4.176 4.480 -0.009 0.000 0.251 376 M C 2.247 178.706 176.300 0.264 0.000 1.083 376 M CA 2.301 57.706 55.300 0.176 0.000 1.076 376 M CB -1.571 31.106 32.600 0.127 0.000 1.332 376 M HN 0.541 nan 8.290 nan 0.000 0.400 377 A N -0.811 122.206 122.820 0.329 0.000 1.831 377 A HA 0.147 4.461 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 1.755 53.919 52.037 0.211 0.000 0.604 377 A CB -1.630 17.427 19.000 0.094 0.000 0.878 377 A HN 0.476 nan 8.150 nan 0.000 0.450 378 G N 0.667 109.295 108.800 -0.285 0.000 2.873 378 G HA2 -0.403 3.552 3.960 -0.009 0.000 0.233 378 G HA3 -0.403 3.552 3.960 -0.009 0.000 0.233 378 G C 1.381 175.836 174.900 -0.741 0.000 1.124 378 G CA 2.392 46.760 45.100 -1.221 0.000 0.747 378 G HN 1.038 nan 8.290 nan 0.000 0.644 379 L N -0.216 120.890 121.223 -0.195 0.000 2.127 379 L HA 0.283 4.617 4.340 -0.009 0.000 0.203 379 L C 1.984 178.930 176.870 0.126 0.000 1.080 379 L CA 2.150 57.058 54.840 0.113 0.000 0.768 379 L CB -1.304 40.928 42.059 0.288 0.000 0.924 379 L HN 0.253 nan 8.230 nan 0.000 0.444 380 D N 0.241 120.728 120.400 0.145 0.000 2.271 380 D HA -0.145 4.490 4.640 -0.009 0.000 0.207 380 D C 2.037 178.428 176.300 0.151 0.000 0.983 380 D CA 1.579 55.682 54.000 0.172 0.000 0.878 380 D CB -0.259 40.673 40.800 0.220 0.000 0.920 380 D HN 0.460 nan 8.370 nan 0.000 0.479 381 G N 0.399 109.265 108.800 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 0.236 0.000 1.215 381 G CA 0.414 45.593 45.100 0.131 0.000 0.805 381 G HN 0.275 nan 8.290 nan 0.000 0.537 382 I N 0.825 121.522 120.570 0.211 0.000 2.147 382 I HA -0.183 3.982 4.170 -0.009 0.000 0.245 382 I C 2.404 178.548 176.117 0.045 0.000 1.059 382 I CA 1.482 62.898 61.300 0.192 0.000 1.320 382 I CB -0.433 37.685 38.000 0.198 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.118 121.575 120.400 0.095 0.000 2.345 383 K HA -0.126 4.188 4.320 -0.009 0.000 0.247 383 K C 0.680 177.319 176.600 0.065 0.000 0.935 383 K CA 0.448 56.779 56.287 0.073 0.000 1.019 383 K CB -0.748 31.823 32.500 0.120 0.000 1.182 383 K HN 0.456 nan 8.250 nan 0.000 0.677 384 N N 2.328 121.084 118.700 0.094 0.000 2.381 384 N HA -0.097 4.638 4.740 -0.009 0.000 0.288 384 N C 0.234 175.837 175.510 0.154 0.000 1.346 384 N CA 0.374 53.482 53.050 0.097 0.000 0.970 384 N CB 0.011 38.551 38.487 0.088 0.000 1.351 384 N HN 0.450 nan 8.380 nan 0.000 0.488 385 K N 1.770 122.276 120.400 0.176 0.000 1.783 385 K HA -0.345 3.969 4.320 -0.009 0.000 0.115 385 K C 0.085 177.006 176.600 0.535 0.000 1.071 385 K CA 1.301 57.820 56.287 0.387 0.000 0.377 385 K CB -1.055 31.588 32.500 0.238 0.000 0.613 385 K HN 0.540 nan 8.250 nan 0.000 0.922 386 I N 0.945 121.667 120.570 0.252 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.876 175.212 176.117 -0.048 0.000 1.852 386 I CA 1.649 63.007 61.300 0.098 0.000 2.037 386 I CB -0.234 37.823 38.000 0.094 0.000 3.778 386 I HN 0.744 nan 8.210 nan 0.000 0.169 387 H N 8.861 127.829 119.070 -0.170 0.000 3.096 387 H HA 0.357 4.907 4.556 -0.009 0.000 0.335 387 H C -2.150 173.096 175.328 -0.138 0.000 0.990 387 H CA -1.294 54.592 56.048 -0.270 0.000 1.393 387 H CB 1.931 31.534 29.762 -0.266 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 2.600 65.490 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 -1.310 107.000 108.800 -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 -0.884 173.948 174.900 -0.114 0.000 1.186 389 G CA 0.014 44.949 45.100 -0.275 0.000 1.010 389 G HN 0.418 nan 8.290 nan 0.000 0.585 390 E N 2.451 122.560 120.200 -0.151 0.000 2.280 390 E HA 0.634 4.979 4.350 -0.009 0.000 0.264 390 E C -1.625 174.583 176.600 -0.654 0.000 1.064 390 E CA -1.144 55.095 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 0.482 nan 8.360 nan 0.000 0.418 391 P HA 0.051 nan 4.420 nan 0.000 0.277 391 P C 0.216 177.218 177.300 -0.497 0.000 1.271 391 P CA -0.424 62.037 63.100 -1.065 0.000 0.795 391 P CB 0.818 32.165 31.700 -0.590 0.000 1.101 392 M N 0.644 120.031 119.600 -0.356 0.000 2.214 392 M HA -0.077 4.397 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 1.919 57.104 55.300 -0.192 0.000 1.099 392 M CB -2.091 30.435 32.600 -0.124 0.000 1.209 392 M HN 0.425 nan 8.290 nan 0.000 0.448 393 D N -0.593 119.767 120.400 -0.068 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 0.996 54.975 54.000 -0.035 0.000 1.006 393 D CB -1.029 39.759 40.800 -0.021 0.000 1.116 393 D HN 0.406 nan 8.370 nan 0.000 0.419 394 K N 0.420 120.771 120.400 -0.080 0.000 2.752 394 K HA 0.257 4.572 4.320 -0.009 0.000 0.199 394 K C -0.626 175.907 176.600 -0.112 0.000 1.069 394 K CA -0.734 55.483 56.287 -0.118 0.000 1.033 394 K CB 0.955 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 2.666 121.313 118.700 -0.089 0.000 2.359 395 N HA -0.107 4.628 4.740 -0.009 0.000 0.261 395 N C 1.374 176.897 175.510 0.023 0.000 1.267 395 N CA 0.095 53.147 53.050 0.003 0.000 0.864 395 N CB 0.440 38.987 38.487 0.100 0.000 1.063 395 N HN 0.602 nan 8.380 nan 0.000 0.474 396 L N 5.826 127.099 121.223 0.084 0.000 2.645 396 L HA -0.449 3.886 4.340 -0.009 0.000 0.241 396 L C 1.430 178.389 176.870 0.149 0.000 2.000 396 L CA 2.604 57.514 54.840 0.115 0.000 0.772 396 L CB -1.267 40.891 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.733 121.057 120.300 0.041 0.000 3.091 397 Y HA -0.291 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.580 175.329 175.900 0.015 0.000 1.070 397 Y CA 0.399 58.516 58.100 0.029 0.000 1.389 397 Y CB -1.646 36.838 38.460 0.040 0.000 1.135 397 Y HN 0.436 nan 8.280 nan 0.000 0.684 398 D N 2.734 123.235 120.400 0.168 0.000 2.392 398 D HA 0.191 4.825 4.640 -0.009 0.000 0.228 398 D C 0.363 176.706 176.300 0.072 0.000 1.074 398 D CA -0.340 53.717 54.000 0.095 0.000 0.838 398 D CB 1.431 42.234 40.800 0.005 0.000 1.067 398 D HN 0.491 nan 8.370 nan 0.000 0.511 399 L N 4.389 125.659 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.584 175.311 176.870 0.041 0.000 1.050 399 L CA 0.140 55.010 54.840 0.050 0.000 0.670 399 L CB -0.838 41.239 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 -1.348 175.969 177.300 0.028 0.000 0.982 400 P CA 3.266 66.390 63.100 0.040 0.000 1.072 400 P CB -1.484 30.232 31.700 0.027 0.000 0.706 401 P HA -0.124 nan 4.420 nan 0.000 0.206 401 P C 0.700 178.006 177.300 0.011 0.000 1.085 401 P CA 0.794 63.900 63.100 0.010 0.000 0.746 401 P CB -0.498 31.206 31.700 0.007 0.000 0.586 402 E N -0.039 120.166 120.200 0.008 0.000 2.405 402 E HA -0.318 4.026 4.350 -0.009 0.000 0.240 402 E C -0.197 176.402 176.600 -0.001 0.000 1.269 402 E CA 1.004 57.407 56.400 0.005 0.000 0.716 402 E CB -1.003 28.704 29.700 0.012 0.000 1.228 402 E HN 0.353 nan 8.360 nan 0.000 0.393 403 E N -4.553 115.645 120.200 -0.003 0.000 3.760 403 E HA -0.377 3.967 4.350 -0.009 0.000 0.317 403 E C 1.075 177.670 176.600 -0.008 0.000 0.730 403 E CA 1.515 57.910 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 0.586 nan 8.360 nan 0.000 0.451 404 A N 1.382 124.201 122.820 -0.001 0.000 1.978 404 A HA -0.241 4.073 4.320 -0.009 0.000 0.220 404 A C 2.168 179.757 177.584 0.009 0.000 1.170 404 A CA 2.468 54.508 52.037 0.005 0.000 0.636 404 A CB -0.528 18.486 19.000 0.023 0.000 0.810 404 A HN 0.489 nan 8.150 nan 0.000 0.448 405 K N -0.079 120.325 120.400 0.008 0.000 2.097 405 K HA -0.098 4.217 4.320 -0.009 0.000 0.205 405 K C 1.837 178.436 176.600 -0.003 0.000 1.050 405 K CA 1.442 57.732 56.287 0.005 0.000 0.938 405 K CB -0.263 32.239 32.500 0.003 0.000 0.718 405 K HN 0.431 nan 8.250 nan 0.000 0.442 406 E N 1.193 121.388 120.200 -0.007 0.000 2.072 406 E HA -0.139 4.206 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 0.254 56.647 56.400 -0.013 0.000 0.801 406 E CB 0.003 29.694 29.700 -0.015 0.000 0.750 406 E HN 0.310 nan 8.360 nan 0.000 0.452 407 I N 3.163 123.723 120.570 -0.017 0.000 2.989 407 I HA -0.102 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 -0.987 60.301 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 0.051 nan 4.420 nan 0.000 0.263 408 P C -0.856 176.432 177.300 -0.021 0.000 1.195 408 P CA 0.134 63.218 63.100 -0.027 0.000 0.762 408 P CB 0.396 32.076 31.700 -0.034 0.000 0.799 409 Q N 1.553 121.338 119.800 -0.025 0.000 2.348 409 Q HA 0.236 4.571 4.340 -0.009 0.000 0.271 409 Q C 0.313 176.283 176.000 -0.052 0.000 1.067 409 Q CA -0.929 54.859 55.803 -0.024 0.000 0.839 409 Q CB 2.045 30.777 28.738 -0.010 0.000 1.354 409 Q HN 0.108 nan 8.270 nan 0.000 0.447 410 V N 1.799 121.674 119.914 -0.066 0.000 3.488 410 V HA -0.066 4.049 4.120 -0.009 0.000 0.286 410 V C 0.814 176.844 176.094 -0.108 0.000 1.206 410 V CA 1.559 63.761 62.300 -0.162 0.000 1.238 410 V CB -1.728 29.968 31.823 -0.211 0.000 1.004 410 V HN 0.940 nan 8.190 nan 0.000 0.445 411 A N -0.320 122.467 122.820 -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 0.649 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 1.612 nan 8.150 nan 0.000 0.642 412 G N -0.704 108.127 108.800 0.052 0.000 2.115 412 G HA2 0.475 4.429 3.960 -0.009 0.000 0.244 412 G HA3 0.475 4.429 3.960 -0.009 0.000 0.244 412 G C 0.458 175.243 174.900 -0.192 0.000 1.105 412 G CA 1.113 46.283 45.100 0.116 0.000 0.893 412 G HN 2.105 nan 8.290 nan 0.000 0.443 413 S N 1.417 116.646 115.700 -0.786 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.956 174.967 174.600 -0.981 0.000 0.417 413 S CA 0.032 57.652 58.200 -0.967 0.000 1.418 413 S CB -1.561 61.430 63.200 -0.348 0.000 0.841 413 S HN 1.057 nan 8.310 nan 0.000 1.109 414 L N 1.838 122.326 121.223 -1.225 0.000 2.199 414 L HA -0.406 3.928 4.340 -0.009 0.000 0.248 414 L C 2.576 179.315 176.870 -0.218 0.000 1.116 414 L CA 2.874 57.456 54.840 -0.429 0.000 0.843 414 L CB -0.508 41.528 42.059 -0.038 0.000 0.961 414 L HN 0.978 nan 8.230 nan 0.000 0.441 415 E N -0.411 119.698 120.200 -0.152 0.000 2.246 415 E HA -0.423 3.921 4.350 -0.009 0.000 0.232 415 E C 1.829 178.376 176.600 -0.090 0.000 1.087 415 E CA 2.587 58.930 56.400 -0.094 0.000 0.964 415 E CB -0.427 29.221 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 -0.131 0.000 2.048 416 E HA -0.316 4.028 4.350 -0.009 0.000 0.202 416 E C 2.006 178.566 176.600 -0.067 0.000 1.021 416 E CA 1.811 58.148 56.400 -0.105 0.000 0.825 416 E CB -0.445 29.171 29.700 -0.139 0.000 0.756 416 E HN 0.431 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 -0.204 4.111 4.320 -0.009 0.000 0.217 417 A C 2.326 179.941 177.584 0.053 0.000 1.186 417 A CA 1.511 53.557 52.037 0.015 0.000 0.624 417 A CB -0.869 18.195 19.000 0.107 0.000 0.822 417 A HN 0.424 nan 8.150 nan 0.000 0.444 418 L N -0.575 120.669 121.223 0.035 0.000 1.997 418 L HA -0.310 4.024 4.340 -0.009 0.000 0.216 418 L C 2.384 179.281 176.870 0.045 0.000 1.074 418 L CA 2.539 57.411 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 -0.218 4.516 4.740 -0.009 0.000 0.199 419 N C 1.828 177.358 175.510 0.032 0.000 1.054 419 N CA 1.997 55.056 53.050 0.016 0.000 0.864 419 N CB -0.482 38.003 38.487 -0.005 0.000 1.063 419 N HN 0.399 nan 8.380 nan 0.000 0.428 420 A N 1.173 124.013 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.220 179.851 177.584 0.078 0.000 1.464 420 A CA 2.297 54.365 52.037 0.052 0.000 0.717 420 A CB -1.459 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 -0.833 120.442 121.223 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 2.636 57.523 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 -0.659 119.771 120.400 0.050 0.000 2.158 422 D HA -0.214 4.420 4.640 -0.009 0.000 0.197 422 D C 1.904 178.227 176.300 0.037 0.000 0.995 422 D CA 1.563 55.585 54.000 0.037 0.000 0.846 422 D CB 0.115 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 0.213 121.466 121.223 0.050 0.000 2.145 423 L HA 0.072 4.407 4.340 -0.009 0.000 0.201 423 L C 2.080 179.003 176.870 0.089 0.000 1.075 423 L CA 1.026 55.901 54.840 0.058 0.000 0.773 423 L CB -0.888 41.202 42.059 0.052 0.000 0.936 423 L HN -0.030 nan 8.230 nan 0.000 0.451 424 D N -0.294 120.185 120.400 0.132 0.000 2.221 424 D HA -0.170 4.465 4.640 -0.009 0.000 0.204 424 D C 1.738 178.152 176.300 0.190 0.000 0.982 424 D CA 0.287 54.431 54.000 0.240 0.000 0.857 424 D CB 0.202 41.218 40.800 0.359 0.000 0.934 424 D HN 0.022 nan 8.370 nan 0.000 0.475 425 R N 0.651 121.174 120.500 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 1.738 57.786 56.100 -0.086 0.000 0.256 425 R CB -1.556 28.731 30.300 -0.021 0.000 0.628 425 R HN 0.302 nan 8.270 nan 0.000 0.234 426 E N -0.218 119.962 120.200 -0.033 0.000 2.223 426 E HA -0.250 4.094 4.350 -0.009 0.000 0.249 426 E C 1.835 178.370 176.600 -0.108 0.000 1.008 426 E CA 2.177 58.573 56.400 -0.006 0.000 0.975 426 E CB -1.119 28.651 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 -0.214 4.307 4.527 -0.010 0.000 0.301 427 F C 1.865 177.570 175.800 -0.159 0.000 1.052 427 F CA 0.818 58.707 58.000 -0.185 0.000 1.389 427 F CB -0.245 38.487 39.000 -0.446 0.000 1.081 427 F HN 0.027 nan 8.300 nan 0.000 0.538 428 L N 0.916 121.378 121.223 -1.268 0.000 2.062 428 L HA 0.038 4.372 4.340 -0.009 0.000 0.202 428 L C 2.574 179.301 176.870 -0.237 0.000 1.079 428 L CA 1.439 55.735 54.840 -0.907 0.000 0.755 428 L CB -1.596 39.746 42.059 -1.195 0.000 0.913 428 L HN 0.121 nan 8.230 nan 0.000 0.445 429 K N -0.018 120.258 120.400 -0.205 0.000 2.242 429 K HA -0.146 4.169 4.320 -0.009 0.000 0.206 429 K C 0.680 177.255 176.600 -0.042 0.000 1.045 429 K CA 0.953 57.207 56.287 -0.054 0.000 0.930 429 K CB -0.195 32.266 32.500 -0.065 0.000 0.726 429 K HN 0.335 nan 8.250 nan 0.000 0.462 430 A N -0.064 122.704 122.820 -0.086 0.000 2.438 430 A HA 0.422 4.736 4.320 -0.009 0.000 0.280 430 A C 0.988 178.511 177.584 -0.102 0.000 1.160 430 A CA 0.477 52.489 52.037 -0.041 0.000 0.821 430 A CB -0.215 18.778 19.000 -0.012 0.000 1.101 430 A HN 0.511 nan 8.150 nan 0.000 0.515 431 G N 1.262 110.101 108.800 0.065 0.000 2.391 431 G HA2 0.216 4.170 3.960 -0.009 0.000 0.204 431 G HA3 0.216 4.170 3.960 -0.009 0.000 0.204 431 G C 1.415 176.381 174.900 0.110 0.000 1.012 431 G CA 0.854 46.079 45.100 0.208 0.000 0.651 431 G HN 2.556 nan 8.290 nan 0.000 0.494 432 G N -1.388 107.416 108.800 0.006 0.000 2.278 432 G HA2 0.093 4.047 3.960 -0.009 0.000 0.210 432 G HA3 0.093 4.047 3.960 -0.009 0.000 0.210 432 G C 1.080 175.935 174.900 -0.075 0.000 1.000 432 G CA 1.151 46.247 45.100 -0.006 0.000 0.635 432 G HN 2.068 nan 8.290 nan 0.000 0.495 433 V N 1.657 121.493 119.914 -0.131 0.000 2.415 433 V HA 0.536 4.650 4.120 -0.009 0.000 0.252 433 V C -0.145 175.787 176.094 -0.269 0.000 1.043 433 V CA 0.737 62.865 62.300 -0.286 0.000 1.149 433 V CB -1.668 29.987 31.823 -0.281 0.000 1.143 433 V HN 1.084 nan 8.190 nan 0.000 0.478 434 F N 2.819 122.696 119.950 -0.121 0.000 2.164 434 F HA -0.092 4.430 4.527 -0.010 0.000 0.530 434 F C 0.306 176.051 175.800 -0.093 0.000 1.300 434 F CA 0.294 58.218 58.000 -0.127 0.000 1.698 434 F CB -1.314 37.564 39.000 -0.202 0.000 2.723 434 F HN 0.522 nan 8.300 nan 0.000 0.722 435 T N 2.742 117.375 114.554 0.131 0.000 2.874 435 T HA 0.244 4.588 4.350 -0.009 0.000 0.281 435 T C 1.010 175.766 174.700 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 0.450 nan 8.240 nan 0.000 0.523 436 D N 0.729 121.165 120.400 0.060 0.000 2.087 436 D HA -0.118 4.516 4.640 -0.009 0.000 0.192 436 D C 2.040 178.377 176.300 0.060 0.000 0.993 436 D CA 1.176 55.204 54.000 0.047 0.000 0.828 436 D CB -0.051 40.771 40.800 0.038 0.000 0.968 436 D HN 0.490 nan 8.370 nan 0.000 0.448 437 E N 0.915 121.154 120.200 0.065 0.000 2.081 437 E HA -0.322 4.023 4.350 -0.009 0.000 0.235 437 E C 2.043 178.697 176.600 0.089 0.000 1.043 437 E CA 1.384 57.825 56.400 0.069 0.000 0.924 437 E CB -1.051 28.692 29.700 0.073 0.000 0.821 437 E HN 0.233 nan 8.360 nan 0.000 0.517 438 A N 1.984 124.867 122.820 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 2.819 54.948 52.037 0.152 0.000 0.748 438 A CB -1.206 17.915 19.000 0.201 0.000 0.850 438 A HN 0.355 nan 8.150 nan 0.000 0.488 439 I N -0.313 120.347 120.570 0.150 0.000 2.068 439 I HA -0.302 3.862 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 2.439 63.782 61.300 0.071 0.000 1.306 439 I CB -1.690 36.300 38.000 -0.016 0.000 1.023 439 I HN 0.411 nan 8.210 nan 0.000 0.399 440 D N 0.996 121.448 120.400 0.087 0.000 2.157 440 D HA -0.192 4.442 4.640 -0.009 0.000 0.197 440 D C 2.176 178.523 176.300 0.078 0.000 0.995 440 D CA 1.904 55.945 54.000 0.070 0.000 0.860 440 D CB -0.591 40.239 40.800 0.050 0.000 1.016 440 D HN 0.337 nan 8.370 nan 0.000 0.452 441 A N 0.331 123.193 122.820 0.070 0.000 1.906 441 A HA -0.336 3.979 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 2.552 54.618 52.037 0.049 0.000 0.675 441 A CB -1.617 17.410 19.000 0.044 0.000 0.838 441 A HN 0.473 nan 8.150 nan 0.000 0.469 442 Y N 0.651 120.962 120.300 0.019 0.000 1.974 442 Y HA -0.335 4.210 4.550 -0.009 0.000 0.255 442 Y C 2.245 178.154 175.900 0.016 0.000 1.125 442 Y CA 2.192 60.308 58.100 0.026 0.000 1.085 442 Y CB -0.391 38.093 38.460 0.041 0.000 0.957 442 Y HN 0.340 nan 8.280 nan 0.000 0.484 443 I N 0.633 121.255 120.570 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 2.133 63.414 61.300 -0.032 0.000 1.262 443 I CB -2.047 35.987 38.000 0.057 0.000 0.969 443 I HN 0.552 nan 8.210 nan 0.000 0.385 444 A N 0.442 123.227 122.820 -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 2.285 54.289 52.037 -0.054 0.000 0.667 444 A CB -0.972 18.012 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 -0.128 4.207 4.340 -0.009 0.000 0.205 445 L C 2.796 179.562 176.870 -0.173 0.000 1.089 445 L CA 1.068 55.815 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 0.264 nan 8.230 nan 0.000 0.440 446 R N 0.063 120.390 120.500 -0.289 0.000 2.153 446 R HA -0.244 4.090 4.340 -0.009 0.000 0.252 446 R C 2.047 178.276 176.300 -0.119 0.000 1.158 446 R CA 1.214 57.182 56.100 -0.220 0.000 0.975 446 R CB -1.310 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 1.306 121.737 120.500 -0.114 0.000 2.113 447 R HA -0.130 4.204 4.340 -0.009 0.000 0.231 447 R C 2.110 178.379 176.300 -0.052 0.000 1.129 447 R CA 2.032 58.093 56.100 -0.066 0.000 0.915 447 R CB -0.751 29.518 30.300 -0.053 0.000 0.837 447 R HN 0.483 nan 8.270 nan 0.000 0.430 448 E N 0.174 120.344 120.200 -0.051 0.000 2.082 448 E HA -0.301 4.043 4.350 -0.009 0.000 0.215 448 E C 1.860 178.442 176.600 -0.031 0.000 1.048 448 E CA 2.228 58.606 56.400 -0.036 0.000 0.869 448 E CB -0.305 29.374 29.700 -0.035 0.000 0.773 448 E HN 0.549 nan 8.360 nan 0.000 0.466 449 E N 0.778 120.956 120.200 -0.036 0.000 2.048 449 E HA -0.291 4.053 4.350 -0.009 0.000 0.202 449 E C 2.016 178.605 176.600 -0.019 0.000 1.021 449 E CA 1.637 58.023 56.400 -0.025 0.000 0.825 449 E CB -0.404 29.281 29.700 -0.025 0.000 0.756 449 E HN 0.303 nan 8.360 nan 0.000 0.454 450 D N 1.110 121.497 120.400 -0.022 0.000 2.170 450 D HA -0.229 4.405 4.640 -0.009 0.000 0.193 450 D C 1.503 177.792 176.300 -0.018 0.000 1.004 450 D CA 1.978 55.968 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 0.084 nan 8.370 nan 0.000 0.448 451 D N -0.732 119.655 120.400 -0.020 0.000 2.077 451 D HA -0.150 4.485 4.640 -0.009 0.000 0.197 451 D C 2.054 178.347 176.300 -0.011 0.000 0.983 451 D CA 1.218 55.208 54.000 -0.016 0.000 0.841 451 D CB -0.617 40.173 40.800 -0.017 0.000 0.992 451 D HN 0.157 nan 8.370 nan 0.000 0.450 452 R N 1.030 121.524 120.500 -0.010 0.000 2.159 452 R HA -0.200 4.134 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 1.696 57.793 56.100 -0.006 0.000 0.961 452 R CB -0.913 29.383 30.300 -0.006 0.000 0.877 452 R HN 0.103 nan 8.270 nan 0.000 0.444 453 V N 1.056 120.965 119.914 -0.008 0.000 2.261 453 V HA -0.299 3.815 4.120 -0.009 0.000 0.246 453 V C 2.453 178.548 176.094 0.002 0.000 1.047 453 V CA 2.537 64.834 62.300 -0.004 0.000 1.015 453 V CB -0.632 31.189 31.823 -0.002 0.000 0.642 453 V HN 0.575 nan 8.190 nan 0.000 0.446 454 R N 0.186 120.684 120.500 -0.003 0.000 2.115 454 R HA 0.006 4.341 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 1.368 57.465 56.100 -0.004 0.000 0.980 454 R CB -0.927 29.364 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 -0.024 4.450 4.480 -0.009 0.000 0.263 455 M C 0.116 176.421 176.300 0.009 0.000 1.062 455 M CA 1.247 56.547 55.300 0.000 0.000 1.105 455 M CB -0.195 32.406 32.600 0.001 0.000 1.385 455 M HN 0.031 nan 8.290 nan 0.000 0.417 456 T N 3.190 117.751 114.554 0.012 0.000 2.752 456 T HA 0.220 4.565 4.350 -0.009 0.000 0.295 456 T C -2.214 172.504 174.700 0.029 0.000 0.923 456 T CA -1.125 60.988 62.100 0.023 0.000 1.112 456 T CB 0.160 69.038 68.868 0.017 0.000 0.884 456 T HN 0.100 nan 8.240 nan 0.000 0.525 457 P HA 0.112 nan 4.420 nan 0.000 0.271 457 P C -0.660 176.682 177.300 0.070 0.000 1.216 457 P CA -0.289 62.820 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 3.953 122.989 119.070 -0.057 0.000 2.527 458 H HA 0.193 4.743 4.556 -0.009 0.000 0.321 458 H C -1.337 173.995 175.328 0.006 0.000 1.087 458 H CA -1.914 54.120 56.048 -0.023 0.000 1.337 458 H CB 1.112 30.843 29.762 -0.052 0.000 1.440 458 H HN 0.231 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 0.386 0.000 1.165 459 P CA 1.225 64.540 63.100 0.358 0.000 0.922 459 P CB 0.112 31.905 31.700 0.155 0.000 0.794 460 V N -0.114 120.088 119.914 0.480 0.000 2.282 460 V HA -0.297 3.817 4.120 -0.009 0.000 0.249 460 V C 2.387 178.483 176.094 0.003 0.000 1.057 460 V CA 2.119 64.486 62.300 0.112 0.000 1.032 460 V CB -1.305 30.439 31.823 -0.132 0.000 0.645 460 V HN 0.191 nan 8.190 nan 0.000 0.447 461 E N -0.737 119.420 120.200 -0.072 0.000 2.169 461 E HA -0.286 4.058 4.350 -0.009 0.000 0.202 461 E C 1.978 178.488 176.600 -0.151 0.000 1.016 461 E CA 2.047 58.361 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 0.959 120.961 119.950 0.087 0.000 2.134 462 F HA -0.174 4.348 4.527 -0.008 0.000 0.299 462 F C 2.517 178.326 175.800 0.014 0.000 1.097 462 F CA 0.808 58.863 58.000 0.092 0.000 1.264 462 F CB -0.095 38.928 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 -0.269 4.075 4.350 -0.009 0.000 0.212 463 E C 2.315 178.865 176.600 -0.083 0.000 1.039 463 E CA 2.231 58.645 56.400 0.023 0.000 0.860 463 E CB -0.728 28.965 29.700 -0.012 0.000 0.776 463 E HN 0.456 nan 8.360 nan 0.000 0.467 464 L N -2.004 119.091 121.223 -0.215 0.000 2.102 464 L HA -0.025 4.309 4.340 -0.009 0.000 0.202 464 L C 2.213 178.482 176.870 -1.002 0.000 1.076 464 L CA 1.343 55.830 54.840 -0.589 0.000 0.761 464 L CB -0.994 40.717 42.059 -0.581 0.000 0.921 464 L HN 0.024 nan 8.230 nan 0.000 0.444 465 Y N -0.855 119.468 120.300 0.038 0.000 2.523 465 Y HA -0.009 4.536 4.550 -0.009 0.000 0.279 465 Y C 2.445 178.408 175.900 0.104 0.000 1.139 465 Y CA -0.062 58.059 58.100 0.034 0.000 1.296 465 Y CB -0.773 37.664 38.460 -0.039 0.000 1.045 465 Y HN 0.147 nan 8.280 nan 0.000 0.538 466 Y N 0.586 120.947 120.300 0.102 0.000 2.026 466 Y HA -0.263 4.282 4.550 -0.008 0.000 0.253 466 Y C 1.818 177.791 175.900 0.123 0.000 1.098 466 Y CA 1.940 60.143 58.100 0.173 0.000 1.074 466 Y CB -0.564 38.028 38.460 0.220 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.023 116.928 115.700 0.341 0.000 4.027 467 S HA 0.174 4.638 4.470 -0.009 0.000 0.188 467 S C -0.233 174.415 174.600 0.079 0.000 1.230 467 S CA 0.023 58.320 58.200 0.161 0.000 0.920 467 S CB -1.294 62.040 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