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_L 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 -0.041 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 A N 1.213 123.841 122.820 -0.319 0.000 1.872 2 A HA 0.097 4.412 4.320 -0.009 0.000 0.214 2 A C 1.801 179.143 177.584 -0.403 0.000 1.187 2 A CA 1.755 53.317 52.037 -0.792 0.000 0.614 2 A CB -1.245 17.113 19.000 -1.071 0.000 0.826 2 A HN 0.813 nan 8.150 nan 0.000 0.442 3 E N -0.214 119.856 120.200 -0.218 0.000 2.136 3 E HA -0.287 4.058 4.350 -0.009 0.000 0.202 3 E C 1.726 178.290 176.600 -0.061 0.000 1.019 3 E CA 1.988 58.329 56.400 -0.098 0.000 0.819 3 E CB -0.679 28.998 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 -0.045 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 1.956 57.955 56.048 -0.081 0.000 1.269 4 H CB -0.611 29.110 29.762 -0.068 0.000 1.385 4 H HN -0.062 nan 8.280 nan 0.000 0.501 5 V N 0.958 120.782 119.914 -0.151 0.000 2.257 5 V HA -0.371 3.744 4.120 -0.009 0.000 0.257 5 V C 2.807 178.798 176.094 -0.171 0.000 1.077 5 V CA 2.004 64.220 62.300 -0.139 0.000 1.063 5 V CB -0.885 30.873 31.823 -0.109 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.292 121.410 121.223 -0.175 0.000 1.997 6 L HA -0.295 4.040 4.340 -0.009 0.000 0.227 6 L C 2.829 179.631 176.870 -0.113 0.000 1.087 6 L CA 3.237 58.013 54.840 -0.107 0.000 0.797 6 L CB -1.921 40.066 42.059 -0.120 0.000 0.902 6 L HN 0.795 nan 8.230 nan 0.000 0.441 7 T N -2.394 112.051 114.554 -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 2.201 64.205 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 0.102 119.548 119.600 -0.257 0.000 2.191 8 M HA -0.217 4.257 4.480 -0.009 0.000 0.246 8 M C 2.087 178.434 176.300 0.078 0.000 1.085 8 M CA 2.030 57.286 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 0.512 121.739 121.223 0.005 0.000 2.079 9 L HA -0.255 4.079 4.340 -0.009 0.000 0.210 9 L C 2.008 178.896 176.870 0.030 0.000 1.081 9 L CA 1.948 56.810 54.840 0.036 0.000 0.752 9 L CB -1.182 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 -1.560 117.136 118.700 -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 -0.058 0.000 1.037 10 N CA 0.206 53.242 53.050 -0.023 0.000 0.892 10 N CB 0.066 38.535 38.487 -0.029 0.000 1.049 10 N HN 0.139 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 1.172 177.541 176.600 -0.386 0.000 1.019 11 E CA 1.572 57.812 56.400 -0.266 0.000 0.819 11 E CB -0.217 29.303 29.700 -0.301 0.000 0.739 11 E HN 0.578 nan 8.360 nan 0.000 0.458 12 H N -2.452 116.600 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.763 4.556 -0.009 0.000 0.269 12 H C 0.735 176.051 175.328 -0.020 0.000 1.031 12 H CA 0.620 56.656 56.048 -0.021 0.000 1.202 12 H CB 1.272 31.023 29.762 -0.018 0.000 1.511 12 H HN -0.028 nan 8.280 nan 0.000 0.517 13 E N -0.080 120.158 120.200 0.064 0.000 3.859 13 E HA -0.221 4.124 4.350 -0.009 0.000 0.180 13 E C 0.366 176.978 176.600 0.020 0.000 1.098 13 E CA 1.351 57.768 56.400 0.028 0.000 2.483 13 E CB -1.113 28.605 29.700 0.030 0.000 1.694 13 E HN 0.220 nan 8.360 nan 0.000 0.488 14 V N 0.912 120.843 119.914 0.029 0.000 3.855 14 V HA -0.001 4.113 4.120 -0.009 0.000 0.547 14 V C -1.025 175.025 176.094 -0.072 0.000 0.694 14 V CA 1.844 64.144 62.300 -0.002 0.000 2.115 14 V CB 0.146 31.985 31.823 0.026 0.000 2.500 14 V HN 0.902 nan 8.190 nan 0.000 0.522 15 K N 4.421 124.737 120.400 -0.141 0.000 2.578 15 K HA 0.718 5.032 4.320 -0.009 0.000 0.269 15 K C -0.527 175.927 176.600 -0.243 0.000 0.941 15 K CA -0.093 55.950 56.287 -0.408 0.000 0.847 15 K CB 0.747 32.740 32.500 -0.844 0.000 1.397 15 K HN 1.901 nan 8.250 nan 0.000 0.422 16 F N -1.165 118.790 119.950 0.008 0.000 2.183 16 F HA -0.199 4.323 4.527 -0.009 0.000 0.318 16 F C -0.514 175.314 175.800 0.046 0.000 1.287 16 F CA -0.505 57.521 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 2.761 122.826 119.914 0.252 0.000 2.739 17 V HA 0.508 4.623 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 0.484 62.919 62.300 0.227 0.000 0.931 17 V CB 1.549 33.510 31.823 0.231 0.000 1.052 17 V HN 1.082 nan 8.190 nan 0.000 0.441 18 D N 5.379 125.652 120.400 -0.213 0.000 2.192 18 D HA -0.015 4.619 4.640 -0.009 0.000 0.054 18 D C 0.332 175.922 176.300 -1.184 0.000 1.440 18 D CA 0.350 53.567 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 1.396 nan 8.370 nan 0.000 0.201 19 L N 3.247 124.040 121.223 -0.716 0.000 3.819 19 L HA 0.019 4.354 4.340 -0.009 0.000 0.439 19 L C 0.155 176.814 176.870 -0.353 0.000 0.914 19 L CA 1.187 55.757 54.840 -0.450 0.000 0.756 19 L CB -0.911 40.938 42.059 -0.350 0.000 1.225 19 L HN 0.761 nan 8.230 nan 0.000 0.806 20 R N 3.388 123.807 120.500 -0.136 0.000 1.002 20 R HA -0.157 4.178 4.340 -0.009 0.000 0.430 20 R C -0.815 175.600 176.300 0.193 0.000 1.355 20 R CA 1.043 57.123 56.100 -0.034 0.000 1.047 20 R CB -1.322 28.847 30.300 -0.219 0.000 3.187 20 R HN 0.886 nan 8.270 nan 0.000 0.514 21 F N -0.677 119.270 119.950 -0.005 0.000 1.897 21 F HA -0.000 4.522 4.527 -0.009 0.000 0.235 21 F C 0.816 176.595 175.800 -0.036 0.000 1.286 21 F CA 0.027 58.013 58.000 -0.023 0.000 1.175 21 F CB 0.209 39.200 39.000 -0.015 0.000 2.109 21 F HN 0.542 nan 8.300 nan 0.000 0.103 22 T N 1.457 116.094 114.554 0.139 0.000 2.652 22 T HA 0.371 4.715 4.350 -0.009 0.000 0.319 22 T C -1.360 173.396 174.700 0.094 0.000 1.029 22 T CA 0.315 62.437 62.100 0.035 0.000 0.990 22 T CB 0.497 69.358 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.057 119.401 120.400 0.098 0.000 2.414 23 D HA 0.131 4.765 4.640 -0.009 0.000 0.187 23 D C -0.430 175.942 176.300 0.121 0.000 1.255 23 D CA -0.633 53.439 54.000 0.121 0.000 0.825 23 D CB -0.647 40.239 40.800 0.144 0.000 1.912 23 D HN 0.422 nan 8.370 nan 0.000 0.530 24 T N 1.565 116.178 114.554 0.098 0.000 2.636 24 T HA -0.038 4.306 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 -0.348 61.806 62.100 0.090 0.000 1.064 24 T CB 0.645 69.555 68.868 0.071 0.000 0.995 24 T HN 0.317 nan 8.240 nan 0.000 0.547 25 K N 0.795 121.257 120.400 0.103 0.000 2.281 25 K HA -0.063 4.251 4.320 -0.009 0.000 0.203 25 K C 2.132 178.833 176.600 0.169 0.000 1.046 25 K CA 1.417 57.797 56.287 0.155 0.000 0.938 25 K CB -1.003 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 -0.145 108.723 108.800 0.113 0.000 2.664 26 G HA2 0.036 3.990 3.960 -0.009 0.000 0.216 26 G HA3 0.036 3.990 3.960 -0.009 0.000 0.216 26 G C 0.044 174.984 174.900 0.068 0.000 1.243 26 G CA 0.071 45.227 45.100 0.093 0.000 0.859 26 G HN 0.097 nan 8.290 nan 0.000 0.574 27 K N -0.460 119.976 120.400 0.061 0.000 2.818 27 K HA 0.130 4.444 4.320 -0.009 0.000 0.287 27 K C -1.244 175.392 176.600 0.060 0.000 1.061 27 K CA -0.720 55.595 56.287 0.045 0.000 0.858 27 K CB 1.888 34.407 32.500 0.031 0.000 1.456 27 K HN 0.326 nan 8.250 nan 0.000 0.364 28 E N 1.829 122.068 120.200 0.064 0.000 2.168 28 E HA -0.250 4.095 4.350 -0.009 0.000 0.366 28 E C -1.120 175.515 176.600 0.060 0.000 0.676 28 E CA 1.529 57.974 56.400 0.075 0.000 1.332 28 E CB 0.325 30.081 29.700 0.093 0.000 0.549 28 E HN 0.316 nan 8.360 nan 0.000 0.403 29 Q N 1.424 121.262 119.800 0.063 0.000 2.522 29 Q HA 0.400 4.735 4.340 -0.009 0.000 0.285 29 Q C -1.193 174.841 176.000 0.057 0.000 0.982 29 Q CA -0.645 55.163 55.803 0.008 0.000 0.805 29 Q CB 1.966 30.714 28.738 0.017 0.000 1.457 29 Q HN 0.814 nan 8.270 nan 0.000 0.394 30 H N -2.440 116.623 119.070 -0.012 0.000 2.990 30 H HA 0.871 5.421 4.556 -0.010 0.000 0.343 30 H C -1.491 173.784 175.328 -0.088 0.000 1.270 30 H CA -0.885 55.086 56.048 -0.128 0.000 1.118 30 H CB 1.073 30.628 29.762 -0.346 0.000 1.861 30 H HN 0.304 nan 8.280 nan 0.000 0.544 31 V N 0.806 120.849 119.914 0.215 0.000 3.012 31 V HA 0.530 4.645 4.120 -0.009 0.000 0.307 31 V C -0.660 175.440 176.094 0.009 0.000 1.166 31 V CA -0.653 61.786 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 0.630 4.975 4.350 -0.009 0.000 0.279 32 T C -0.654 174.064 174.700 0.029 0.000 0.991 32 T CA -0.376 61.675 62.100 -0.082 0.000 0.979 32 T CB 1.338 70.064 68.868 -0.237 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.734 125.364 120.570 0.100 0.000 2.404 33 I HA 0.385 4.549 4.170 -0.009 0.000 0.293 33 I C -2.285 173.881 176.117 0.081 0.000 0.992 33 I CA -3.109 58.227 61.300 0.060 0.000 1.149 33 I CB 1.985 39.998 38.000 0.021 0.000 1.315 33 I HN 0.326 nan 8.210 nan 0.000 0.446 34 P HA 0.054 nan 4.420 nan 0.000 0.266 34 P C 0.548 177.667 177.300 -0.302 0.000 1.195 34 P CA -0.015 63.008 63.100 -0.130 0.000 0.768 34 P CB 0.620 32.077 31.700 -0.406 0.000 0.838 35 A N 3.846 126.491 122.820 -0.291 0.000 1.915 35 A HA -0.287 4.027 4.320 -0.009 0.000 0.220 35 A C 1.514 179.017 177.584 -0.134 0.000 1.198 35 A CA 2.322 54.250 52.037 -0.182 0.000 0.647 35 A CB -2.049 16.846 19.000 -0.174 0.000 0.825 35 A HN 0.809 nan 8.150 nan 0.000 0.456 36 H N -2.160 116.869 119.070 -0.067 0.000 4.542 36 H HA -0.049 4.501 4.556 -0.009 0.000 0.293 36 H C 1.449 176.719 175.328 -0.097 0.000 0.934 36 H CA 0.490 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 0.382 nan 8.280 nan 0.000 1.431 37 Q N -1.000 118.846 119.800 0.077 0.000 1.760 37 Q HA -0.250 4.084 4.340 -0.009 0.000 0.155 37 Q C 0.449 176.264 176.000 -0.308 0.000 0.873 37 Q CA 1.590 57.327 55.803 -0.109 0.000 1.619 37 Q CB -1.822 26.797 28.738 -0.197 0.000 1.927 37 Q HN 0.378 nan 8.270 nan 0.000 0.695 38 V N 2.632 122.357 119.914 -0.315 0.000 2.686 38 V HA 0.196 4.310 4.120 -0.009 0.000 0.295 38 V C 1.100 177.257 176.094 0.106 0.000 1.055 38 V CA 0.947 63.055 62.300 -0.320 0.000 1.050 38 V CB 1.055 32.845 31.823 -0.055 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.679 121.630 118.700 0.418 0.000 3.361 39 N HA 0.233 4.967 4.740 -0.009 0.000 0.153 39 N C -0.328 175.429 175.510 0.412 0.000 1.094 39 N CA -0.094 53.165 53.050 0.348 0.000 2.730 39 N CB -0.384 38.210 38.487 0.179 0.000 1.175 39 N HN 1.293 nan 8.380 nan 0.000 0.776 40 A N 0.051 123.281 122.820 0.684 0.000 2.431 40 A HA 0.055 4.370 4.320 -0.009 0.000 0.685 40 A C 0.640 178.387 177.584 0.272 0.000 0.140 40 A CA 1.396 53.682 52.037 0.416 0.000 0.038 40 A CB -1.286 17.847 19.000 0.221 0.000 3.966 40 A HN 0.935 nan 8.150 nan 0.000 0.547 41 E N 0.258 120.579 120.200 0.202 0.000 3.597 41 E HA -0.206 4.139 4.350 -0.009 0.000 0.153 41 E C 0.868 177.531 176.600 0.105 0.000 0.891 41 E CA 2.168 58.648 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 0.759 120.716 119.950 0.011 0.000 2.027 42 F HA -0.246 4.275 4.527 -0.009 0.000 0.297 42 F C 2.093 177.740 175.800 -0.256 0.000 1.129 42 F CA 2.467 60.392 58.000 -0.124 0.000 1.195 42 F CB -0.325 38.601 39.000 -0.124 0.000 0.960 42 F HN 0.190 nan 8.300 nan 0.000 0.485 43 F N 0.176 120.031 119.950 -0.158 0.000 2.269 43 F HA -0.146 4.376 4.527 -0.009 0.000 0.301 43 F C 2.255 177.948 175.800 -0.178 0.000 1.082 43 F CA 1.535 59.391 58.000 -0.241 0.000 1.360 43 F CB -0.303 38.664 39.000 -0.055 0.000 1.041 43 F HN 0.064 nan 8.300 nan 0.000 0.512 44 E N -0.246 119.966 120.200 0.020 0.000 2.340 44 E HA -0.020 4.324 4.350 -0.009 0.000 0.198 44 E C 1.382 177.961 176.600 -0.035 0.000 0.961 44 E CA 0.652 57.058 56.400 0.009 0.000 0.905 44 E CB 0.105 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 -1.752 118.417 120.200 -0.053 0.000 2.572 45 E HA 0.378 4.723 4.350 -0.009 0.000 0.220 45 E C 0.934 177.486 176.600 -0.080 0.000 0.945 45 E CA 0.117 56.491 56.400 -0.045 0.000 1.070 45 E CB 0.806 30.506 29.700 -0.000 0.000 1.090 45 E HN 0.115 nan 8.360 nan 0.000 0.506 46 G N 1.282 109.977 108.800 -0.176 0.000 2.642 46 G HA2 -0.207 3.747 3.960 -0.009 0.000 0.231 46 G HA3 -0.207 3.747 3.960 -0.009 0.000 0.231 46 G C -0.778 174.100 174.900 -0.035 0.000 1.338 46 G CA -0.237 44.718 45.100 -0.241 0.000 0.883 46 G HN 0.079 nan 8.290 nan 0.000 0.570 47 K N -0.196 120.202 120.400 -0.002 0.000 2.482 47 K HA 0.723 5.037 4.320 -0.009 0.000 0.257 47 K C 0.094 176.752 176.600 0.096 0.000 0.969 47 K CA -0.604 55.747 56.287 0.106 0.000 0.842 47 K CB 1.896 34.505 32.500 0.181 0.000 1.359 47 K HN 1.113 nan 8.250 nan 0.000 0.441 48 M N 1.384 121.073 119.600 0.148 0.000 2.470 48 M HA 0.544 5.019 4.480 -0.009 0.000 0.285 48 M C -1.459 175.040 176.300 0.332 0.000 1.213 48 M CA -0.728 54.727 55.300 0.258 0.000 0.901 48 M CB 2.098 34.785 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.073 119.886 119.950 0.014 0.000 3.043 49 F HA 0.922 5.443 4.527 -0.010 0.000 0.357 49 F C -1.089 174.719 175.800 0.013 0.000 1.302 49 F CA -0.853 57.160 58.000 0.023 0.000 1.069 49 F CB 0.935 39.959 39.000 0.039 0.000 1.539 49 F HN 0.737 nan 8.300 nan 0.000 0.505 50 D N -0.133 119.772 120.400 -0.824 0.000 2.781 50 D HA 0.398 5.033 4.640 -0.009 0.000 0.295 50 D C 0.490 176.389 176.300 -0.669 0.000 1.143 50 D CA -0.132 53.413 54.000 -0.758 0.000 1.076 50 D CB 0.698 41.334 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.156 108.477 108.800 -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 1.664 46.720 45.100 -0.073 0.000 1.646 51 G HN 1.397 nan 8.290 nan 0.000 0.929 52 S N -2.929 112.741 115.700 -0.050 0.000 3.131 52 S HA 0.063 4.527 4.470 -0.009 0.000 0.767 52 S C 0.651 175.247 174.600 -0.006 0.000 0.744 52 S CA 0.867 59.054 58.200 -0.021 0.000 1.466 52 S CB -1.412 61.795 63.200 0.011 0.000 1.035 52 S HN 2.148 nan 8.310 nan 0.000 0.730 53 S N -0.737 114.938 115.700 -0.041 0.000 1.505 53 S HA -0.070 4.395 4.470 -0.009 0.000 0.248 53 S C -0.276 174.280 174.600 -0.073 0.000 1.017 53 S CA 0.194 58.373 58.200 -0.037 0.000 1.104 53 S CB -1.010 62.194 63.200 0.007 0.000 1.310 53 S HN 2.051 nan 8.310 nan 0.000 0.531 54 I N -1.770 118.711 120.570 -0.148 0.000 2.715 54 I HA 0.670 4.834 4.170 -0.009 0.000 0.278 54 I C -0.561 175.214 176.117 -0.569 0.000 1.388 54 I CA 0.239 61.392 61.300 -0.246 0.000 1.129 54 I CB 0.778 38.661 38.000 -0.194 0.000 1.422 54 I HN 0.507 nan 8.210 nan 0.000 0.436 55 G N 2.957 111.384 108.800 -0.621 0.000 2.433 55 G HA2 0.637 4.592 3.960 -0.009 0.000 0.306 55 G HA3 0.637 4.592 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 -0.060 44.413 45.100 -1.045 0.000 0.893 55 G HN 1.145 nan 8.290 nan 0.000 0.648 56 G N 0.096 108.829 108.800 -0.112 0.000 2.643 56 G HA2 0.823 4.778 3.960 -0.009 0.000 0.305 56 G HA3 0.823 4.778 3.960 -0.009 0.000 0.305 56 G C -0.368 174.610 174.900 0.129 0.000 1.387 56 G CA 0.369 45.506 45.100 0.062 0.000 0.982 56 G HN 2.383 nan 8.290 nan 0.000 0.501 57 W N 2.723 124.077 121.300 0.090 0.000 3.078 57 W HA -0.209 4.446 4.660 -0.009 0.000 0.195 57 W C -0.189 176.373 176.519 0.071 0.000 0.640 57 W CA -0.483 56.900 57.345 0.063 0.000 0.459 57 W CB -0.395 29.091 29.460 0.045 0.000 2.859 57 W HN 0.737 nan 8.180 nan 0.000 0.416 58 K N 2.326 122.954 120.400 0.380 0.000 2.174 58 K HA 0.202 4.517 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 1.129 57.469 56.287 0.089 0.000 0.799 58 K CB -0.774 31.916 32.500 0.317 0.000 1.066 58 K HN 1.514 nan 8.250 nan 0.000 0.530 59 G N 1.465 110.179 108.800 -0.143 0.000 2.629 59 G HA2 -0.183 3.772 3.960 -0.009 0.000 0.334 59 G HA3 -0.183 3.772 3.960 -0.009 0.000 0.334 59 G C -0.236 174.472 174.900 -0.321 0.000 0.208 59 G CA 0.286 45.294 45.100 -0.154 0.000 1.166 59 G HN 0.267 nan 8.290 nan 0.000 0.475 60 I N 2.663 122.968 120.570 -0.442 0.000 2.502 60 I HA 0.187 4.351 4.170 -0.009 0.000 0.276 60 I C 0.448 176.320 176.117 -0.408 0.000 1.057 60 I CA -1.547 59.397 61.300 -0.594 0.000 1.163 60 I CB 0.459 37.792 38.000 -1.113 0.000 1.288 60 I HN 0.434 nan 8.210 nan 0.000 0.479 61 N N 4.898 123.422 118.700 -0.294 0.000 2.467 61 N HA 0.340 5.075 4.740 -0.009 0.000 0.262 61 N C -0.624 174.729 175.510 -0.260 0.000 1.234 61 N CA -0.307 52.588 53.050 -0.258 0.000 0.952 61 N CB 1.082 39.485 38.487 -0.141 0.000 1.158 61 N HN 0.436 nan 8.380 nan 0.000 0.463 62 E N 0.179 120.214 120.200 -0.276 0.000 2.256 62 E HA 0.179 4.524 4.350 -0.009 0.000 0.268 62 E C -0.905 175.799 176.600 0.173 0.000 0.877 62 E CA -0.738 55.624 56.400 -0.065 0.000 0.757 62 E CB 1.613 31.291 29.700 -0.038 0.000 1.183 62 E HN 0.490 nan 8.360 nan 0.000 0.418 63 S N 1.891 117.649 115.700 0.096 0.000 2.573 63 S HA 0.112 4.576 4.470 -0.009 0.000 0.277 63 S C -0.164 174.499 174.600 0.105 0.000 1.346 63 S CA -0.522 57.725 58.200 0.078 0.000 1.034 63 S CB 0.623 63.828 63.200 0.008 0.000 0.879 63 S HN 0.485 nan 8.310 nan 0.000 0.528 64 D N 1.583 121.991 120.400 0.015 0.000 2.446 64 D HA 0.175 4.810 4.640 -0.009 0.000 0.251 64 D C -0.352 175.821 176.300 -0.212 0.000 1.137 64 D CA -0.381 53.549 54.000 -0.116 0.000 0.890 64 D CB 0.767 41.456 40.800 -0.183 0.000 1.071 64 D HN 0.449 nan 8.370 nan 0.000 0.528 65 M N 3.364 122.848 119.600 -0.193 0.000 3.698 65 M HA 0.004 4.478 4.480 -0.009 0.000 0.183 65 M C 0.055 176.139 176.300 -0.360 0.000 1.633 65 M CA 0.001 55.156 55.300 -0.242 0.000 1.740 65 M CB -0.719 31.784 32.600 -0.163 0.000 1.191 65 M HN 0.143 nan 8.290 nan 0.000 0.535 66 V N 3.296 122.877 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.889 4.120 -0.009 0.000 0.260 66 V C 0.403 176.202 176.094 -0.492 0.000 0.981 66 V CA 0.653 62.493 62.300 -0.768 0.000 1.127 66 V CB -2.024 28.784 31.823 -1.692 0.000 0.736 66 V HN 0.683 nan 8.190 nan 0.000 0.436 67 L N 2.168 123.213 121.223 -0.296 0.000 2.311 67 L HA 0.798 5.133 4.340 -0.009 0.000 0.245 67 L C 0.583 177.422 176.870 -0.052 0.000 1.181 67 L CA -1.122 53.631 54.840 -0.144 0.000 1.167 67 L CB 0.757 42.732 42.059 -0.139 0.000 1.646 67 L HN 0.296 nan 8.230 nan 0.000 0.491 68 M N -0.411 119.175 119.600 -0.024 0.000 2.076 68 M HA -0.152 4.323 4.480 -0.009 0.000 0.189 68 M C -1.852 174.478 176.300 0.050 0.000 0.418 68 M CA 0.415 55.721 55.300 0.009 0.000 0.384 68 M CB -1.741 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 -0.038 nan 4.420 nan 0.000 0.269 69 P C -0.147 177.237 177.300 0.140 0.000 1.601 69 P CA 0.611 63.834 63.100 0.205 0.000 0.831 69 P CB -0.066 31.872 31.700 0.397 0.000 1.688 70 D N -0.324 120.131 120.400 0.093 0.000 3.161 70 D HA 0.038 4.673 4.640 -0.009 0.000 0.287 70 D C 1.006 177.348 176.300 0.069 0.000 1.343 70 D CA 0.038 54.076 54.000 0.063 0.000 1.070 70 D CB -1.046 39.771 40.800 0.030 0.000 1.188 70 D HN -0.017 nan 8.370 nan 0.000 0.409 71 A N 1.111 123.966 122.820 0.059 0.000 3.092 71 A HA 0.395 4.710 4.320 -0.009 0.000 0.278 71 A C 0.144 177.776 177.584 0.079 0.000 1.956 71 A CA 0.092 52.164 52.037 0.058 0.000 1.501 71 A CB -1.233 17.796 19.000 0.049 0.000 0.977 71 A HN 0.311 nan 8.150 nan 0.000 0.607 72 S N -0.033 115.720 115.700 0.087 0.000 2.546 72 S HA 0.845 5.309 4.470 -0.009 0.000 0.272 72 S C -0.579 174.068 174.600 0.078 0.000 1.140 72 S CA 0.056 58.322 58.200 0.109 0.000 0.920 72 S CB 1.858 65.151 63.200 0.154 0.000 1.083 72 S HN 1.690 nan 8.310 nan 0.000 0.476 73 T N -1.025 113.562 114.554 0.054 0.000 2.770 73 T HA 0.678 5.022 4.350 -0.009 0.000 0.323 73 T C -1.259 173.420 174.700 -0.035 0.000 1.683 73 T CA -0.395 61.707 62.100 0.004 0.000 1.024 73 T CB 0.736 69.608 68.868 0.005 0.000 1.557 73 T HN 1.832 nan 8.240 nan 0.000 0.494 74 A N 2.022 124.782 122.820 -0.100 0.000 2.302 74 A HA 0.643 4.958 4.320 -0.009 0.000 0.295 74 A C 0.347 177.881 177.584 -0.083 0.000 1.235 74 A CA -0.539 51.420 52.037 -0.131 0.000 0.876 74 A CB 0.057 18.902 19.000 -0.258 0.000 1.133 74 A HN 1.037 nan 8.150 nan 0.000 0.533 75 V N 5.160 125.035 119.914 -0.067 0.000 2.479 75 V HA 0.050 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 -0.079 62.212 62.300 -0.015 0.000 1.038 75 V CB -0.301 31.516 31.823 -0.010 0.000 0.981 75 V HN 0.732 nan 8.190 nan 0.000 0.478 76 I N 4.421 125.002 120.570 0.018 0.000 3.233 76 I HA 0.282 4.446 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 0.035 61.328 61.300 -0.013 0.000 0.809 76 I CB -0.316 37.688 38.000 0.005 0.000 1.688 76 I HN 0.866 nan 8.210 nan 0.000 0.910 77 D N -2.266 118.128 120.400 -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 0.519 54.526 54.000 0.013 0.000 1.183 77 D CB -3.067 37.737 40.800 0.006 0.000 0.735 77 D HN 0.415 nan 8.370 nan 0.000 0.572 78 P HA -0.048 nan 4.420 nan 0.000 0.259 78 P C 1.157 178.169 177.300 -0.481 0.000 1.155 78 P CA 0.672 63.771 63.100 -0.001 0.000 0.759 78 P CB -0.324 31.401 31.700 0.042 0.000 0.753 79 F N 2.254 122.129 119.950 -0.125 0.000 2.296 79 F HA -0.311 4.210 4.527 -0.010 0.000 0.283 79 F C 0.692 176.192 175.800 -0.501 0.000 1.155 79 F CA 0.868 58.624 58.000 -0.407 0.000 1.376 79 F CB -1.898 36.782 39.000 -0.532 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.809 120.533 119.950 -0.375 0.000 2.399 80 F HA 0.671 5.192 4.527 -0.009 0.000 0.334 80 F C 0.857 176.311 175.800 -0.576 0.000 1.097 80 F CA -1.444 56.482 58.000 -0.124 0.000 1.076 80 F CB 0.415 39.815 39.000 0.668 0.000 1.162 80 F HN 0.406 nan 8.300 nan 0.000 0.495 81 A N 2.294 125.066 122.820 -0.080 0.000 2.583 81 A HA 0.367 4.681 4.320 -0.009 0.000 0.231 81 A C -0.471 177.069 177.584 -0.073 0.000 1.065 81 A CA 0.228 52.198 52.037 -0.112 0.000 0.760 81 A CB -0.275 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 -0.474 119.885 120.400 -0.069 0.000 2.706 82 D HA 0.173 4.808 4.640 -0.009 0.000 0.229 82 D C -1.068 175.233 176.300 0.001 0.000 1.145 82 D CA -0.322 53.699 54.000 0.035 0.000 0.746 82 D CB 0.068 40.965 40.800 0.162 0.000 2.093 82 D HN 0.250 nan 8.370 nan 0.000 0.473 83 S N 0.791 116.524 115.700 0.055 0.000 2.405 83 S HA 0.374 4.839 4.470 -0.009 0.000 0.291 83 S C 0.025 174.692 174.600 0.112 0.000 1.137 83 S CA -0.295 57.947 58.200 0.069 0.000 1.061 83 S CB -0.028 63.240 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.443 120.027 114.554 0.051 0.000 2.799 84 T HA 0.365 4.709 4.350 -0.009 0.000 0.296 84 T C -0.479 174.335 174.700 0.190 0.000 0.947 84 T CA -0.440 61.695 62.100 0.059 0.000 1.141 84 T CB -0.257 68.562 68.868 -0.081 0.000 0.891 84 T HN 0.467 nan 8.240 nan 0.000 0.533 85 L N 7.697 129.161 121.223 0.402 0.000 2.427 85 L HA 0.520 4.855 4.340 -0.009 0.000 0.264 85 L C -0.248 176.724 176.870 0.171 0.000 0.989 85 L CA -1.197 53.788 54.840 0.241 0.000 0.865 85 L CB 0.090 42.292 42.059 0.238 0.000 1.209 85 L HN 0.562 nan 8.230 nan 0.000 0.430 86 I N 2.864 123.513 120.570 0.132 0.000 3.591 86 I HA 0.097 4.261 4.170 -0.009 0.000 0.206 86 I C 0.419 176.425 176.117 -0.185 0.000 1.403 86 I CA 0.080 61.414 61.300 0.056 0.000 0.995 86 I CB -0.670 37.347 38.000 0.029 0.000 1.582 86 I HN 0.486 nan 8.210 nan 0.000 0.892 87 I N -0.221 120.242 120.570 -0.178 0.000 2.841 87 I HA 0.335 4.499 4.170 -0.009 0.000 0.298 87 I C -0.235 175.784 176.117 -0.163 0.000 1.304 87 I CA -0.639 60.506 61.300 -0.257 0.000 1.019 87 I CB 1.810 39.571 38.000 -0.398 0.000 1.282 87 I HN 0.617 nan 8.210 nan 0.000 0.432 88 R N 3.406 123.809 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.746 4.340 -0.009 0.000 0.327 88 R C 0.128 176.356 176.300 -0.120 0.000 1.137 88 R CA 0.015 56.035 56.100 -0.134 0.000 1.020 88 R CB 0.163 30.392 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.547 120.779 119.300 -0.113 0.000 0.170 89 C HA -0.264 4.190 4.460 -0.009 0.000 0.017 89 C C 1.016 175.978 174.990 -0.046 0.000 0.171 89 C CA 0.984 59.965 59.018 -0.062 0.000 0.499 89 C CB -0.277 27.437 27.740 -0.044 0.000 3.212 89 C HN 0.836 nan 8.230 nan 0.000 1.118 90 D N 0.458 120.873 120.400 0.025 0.000 2.424 90 D HA 0.369 5.003 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 0.240 54.294 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 0.489 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 0.994 177.103 176.117 -0.012 0.000 1.323 91 I CA 0.793 62.073 61.300 -0.033 0.000 2.062 91 I CB -0.525 37.447 38.000 -0.045 0.000 2.540 91 I HN 0.176 nan 8.210 nan 0.000 0.254 92 L N -1.315 119.896 121.223 -0.021 0.000 2.546 92 L HA 0.433 4.767 4.340 -0.009 0.000 0.182 92 L C 1.137 177.981 176.870 -0.043 0.000 1.167 92 L CA 1.436 56.259 54.840 -0.028 0.000 0.845 92 L CB -0.066 41.971 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.636 118.538 120.200 -0.043 0.000 2.970 93 E HA 0.169 4.513 4.350 -0.009 0.000 0.118 93 E C -2.132 174.447 176.600 -0.035 0.000 1.977 93 E CA 0.771 57.141 56.400 -0.049 0.000 1.144 93 E CB -0.754 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 1.367 178.655 177.300 -0.020 0.000 1.154 94 P CA 1.920 65.007 63.100 -0.022 0.000 0.841 94 P CB -0.078 31.611 31.700 -0.019 0.000 0.790 95 G N 0.679 109.465 108.800 -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 0.394 175.282 174.900 -0.021 0.000 1.180 95 G CA 2.558 47.647 45.100 -0.019 0.000 0.774 95 G HN 0.595 nan 8.290 nan 0.000 0.562 96 T N -2.551 111.987 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.368 4.350 -0.009 0.000 0.422 96 T C 0.050 174.732 174.700 -0.030 0.000 0.767 96 T CA 1.003 63.086 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 -1.139 120.066 121.223 -0.030 0.000 3.429 97 L HA 0.525 4.859 4.340 -0.009 0.000 0.222 97 L C 0.693 177.544 176.870 -0.032 0.000 1.740 97 L CA -0.617 54.203 54.840 -0.033 0.000 1.801 97 L CB -0.311 41.731 42.059 -0.028 0.000 1.764 97 L HN 0.524 nan 8.230 nan 0.000 0.566 98 Q N 2.220 122.002 119.800 -0.031 0.000 2.318 98 Q HA 0.259 4.593 4.340 -0.009 0.000 0.270 98 Q C 0.254 176.256 176.000 0.003 0.000 1.237 98 Q CA 0.315 56.101 55.803 -0.028 0.000 0.937 98 Q CB -0.041 28.678 28.738 -0.031 0.000 1.375 98 Q HN 0.561 nan 8.270 nan 0.000 0.452 99 G N 3.942 112.750 108.800 0.014 0.000 2.341 99 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G C -0.360 174.609 174.900 0.115 0.000 1.206 99 G CA -0.078 45.063 45.100 0.069 0.000 0.865 99 G HN 0.841 nan 8.290 nan 0.000 0.515 100 Y N 1.024 121.299 120.300 -0.042 0.000 2.650 100 Y HA 0.206 4.750 4.550 -0.009 0.000 0.331 100 Y C 0.534 176.417 175.900 -0.029 0.000 1.165 100 Y CA -0.188 57.876 58.100 -0.059 0.000 1.473 100 Y CB 0.508 38.906 38.460 -0.102 0.000 1.224 100 Y HN 0.616 nan 8.280 nan 0.000 0.533 101 D N 3.483 123.920 120.400 0.061 0.000 2.870 101 D HA -0.244 4.390 4.640 -0.009 0.000 0.228 101 D C 0.047 176.364 176.300 0.028 0.000 1.147 101 D CA 1.453 55.452 54.000 -0.001 0.000 0.757 101 D CB -0.788 39.947 40.800 -0.108 0.000 1.091 101 D HN 1.002 nan 8.370 nan 0.000 0.429 102 R N -2.389 118.132 120.500 0.035 0.000 4.791 102 R HA 0.314 4.649 4.340 -0.009 0.000 0.211 102 R C -1.009 175.282 176.300 -0.015 0.000 0.887 102 R CA -0.279 55.832 56.100 0.017 0.000 0.581 102 R CB 0.361 30.682 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.198 120.190 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.039 174.180 176.300 -0.136 0.000 1.021 103 D CA 0.337 54.300 54.000 -0.061 0.000 0.814 103 D CB -0.585 40.176 40.800 -0.065 0.000 0.986 103 D HN 0.232 nan 8.370 nan 0.000 0.438 104 P HA -0.251 nan 4.420 nan 0.000 0.219 104 P C 1.500 178.578 177.300 -0.369 0.000 1.158 104 P CA 2.741 65.780 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 -1.243 118.898 120.500 -0.598 0.000 2.120 105 R HA -0.041 4.294 4.340 -0.009 0.000 0.234 105 R C 2.115 178.144 176.300 -0.452 0.000 1.123 105 R CA 2.018 57.564 56.100 -0.924 0.000 0.975 105 R CB -1.319 28.449 30.300 -0.888 0.000 0.866 105 R HN -0.009 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 -0.069 4.395 4.470 -0.009 0.000 0.216 106 S C 1.867 176.339 174.600 -0.213 0.000 1.033 106 S CA 1.602 59.681 58.200 -0.201 0.000 1.021 106 S CB -0.316 62.796 63.200 -0.146 0.000 0.968 106 S HN 0.346 nan 8.310 nan 0.000 0.426 107 I N 2.158 122.574 120.570 -0.256 0.000 2.147 107 I HA -0.378 3.787 4.170 -0.009 0.000 0.245 107 I C 2.521 178.483 176.117 -0.259 0.000 1.059 107 I CA 1.324 62.413 61.300 -0.352 0.000 1.320 107 I CB -0.765 36.902 38.000 -0.555 0.000 1.021 107 I HN 0.311 nan 8.210 nan 0.000 0.415 108 A N 1.433 124.131 122.820 -0.203 0.000 1.873 108 A HA -0.374 3.941 4.320 -0.009 0.000 0.219 108 A C 2.282 179.842 177.584 -0.040 0.000 1.269 108 A CA 3.068 55.058 52.037 -0.079 0.000 0.671 108 A CB -0.929 18.011 19.000 -0.101 0.000 0.842 108 A HN 0.543 nan 8.150 nan 0.000 0.460 109 K N -0.754 119.608 120.400 -0.063 0.000 1.991 109 K HA -0.176 4.138 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 1.311 57.586 56.287 -0.019 0.000 0.932 109 K CB -0.459 32.015 32.500 -0.042 0.000 0.717 109 K HN 0.411 nan 8.250 nan 0.000 0.441 110 R N 1.160 121.633 120.500 -0.046 0.000 2.227 110 R HA -0.302 4.033 4.340 -0.009 0.000 0.246 110 R C 2.535 178.865 176.300 0.050 0.000 1.119 110 R CA 1.954 58.046 56.100 -0.014 0.000 0.930 110 R CB -1.495 28.748 30.300 -0.094 0.000 0.912 110 R HN 0.403 nan 8.270 nan 0.000 0.435 111 A N 1.115 123.915 122.820 -0.033 0.000 1.877 111 A HA -0.333 3.982 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 2.182 54.223 52.037 0.007 0.000 0.699 111 A CB -1.096 17.912 19.000 0.013 0.000 0.844 111 A HN 0.569 nan 8.150 nan 0.000 0.464 112 E N -0.584 119.700 120.200 0.141 0.000 2.103 112 E HA -0.366 3.978 4.350 -0.009 0.000 0.229 112 E C 1.761 178.459 176.600 0.164 0.000 1.061 112 E CA 2.146 58.641 56.400 0.159 0.000 0.916 112 E CB -0.316 29.453 29.700 0.116 0.000 0.806 112 E HN 0.810 nan 8.360 nan 0.000 0.489 113 D N -0.537 119.936 120.400 0.123 0.000 2.178 113 D HA -0.231 4.404 4.640 -0.009 0.000 0.201 113 D C 1.974 178.347 176.300 0.123 0.000 0.980 113 D CA 1.406 55.464 54.000 0.096 0.000 0.842 113 D CB -0.696 40.137 40.800 0.056 0.000 0.948 113 D HN 0.449 nan 8.370 nan 0.000 0.472 114 Y N 1.159 121.476 120.300 0.028 0.000 2.145 114 Y HA -0.123 4.422 4.550 -0.009 0.000 0.286 114 Y C 2.281 178.212 175.900 0.052 0.000 1.145 114 Y CA 1.446 59.566 58.100 0.033 0.000 1.148 114 Y CB -0.702 37.776 38.460 0.030 0.000 0.981 114 Y HN 0.065 nan 8.280 nan 0.000 0.507 115 L N 0.965 122.457 121.223 0.449 0.000 2.010 115 L HA -0.375 3.960 4.340 -0.009 0.000 0.219 115 L C 2.430 179.322 176.870 0.037 0.000 1.077 115 L CA 2.649 57.674 54.840 0.309 0.000 0.773 115 L CB -0.570 41.653 42.059 0.273 0.000 0.892 115 L HN 0.378 nan 8.230 nan 0.000 0.436 116 R N -0.046 120.481 120.500 0.045 0.000 2.117 116 R HA -0.163 4.172 4.340 -0.009 0.000 0.243 116 R C 1.991 178.257 176.300 -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 0.647 123.387 122.820 -0.133 0.000 2.252 117 A HA -0.046 4.268 4.320 -0.009 0.000 0.207 117 A C 1.954 179.407 177.584 -0.218 0.000 1.194 117 A CA 1.176 53.112 52.037 -0.169 0.000 0.809 117 A CB -0.447 18.445 19.000 -0.180 0.000 0.814 117 A HN 0.488 nan 8.150 nan 0.000 0.482 118 T N -5.065 109.359 114.554 -0.218 0.000 2.980 118 T HA 0.405 4.750 4.350 -0.009 0.000 0.239 118 T C 1.565 176.224 174.700 -0.069 0.000 1.011 118 T CA 1.497 63.500 62.100 -0.163 0.000 1.171 118 T CB -0.090 68.706 68.868 -0.121 0.000 0.873 118 T HN 1.457 nan 8.240 nan 0.000 0.431 119 G N 0.940 109.719 108.800 -0.036 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 0.116 4.280 4.170 -0.009 0.000 0.259 120 I C 1.465 177.628 176.117 0.076 0.000 1.156 120 I CA 1.814 63.150 61.300 0.061 0.000 1.417 120 I CB -0.710 37.354 38.000 0.107 0.000 1.088 120 I HN 1.078 nan 8.210 nan 0.000 0.442 121 A N -0.416 122.445 122.820 0.070 0.000 2.343 121 A HA 0.211 4.525 4.320 -0.009 0.000 0.296 121 A C -0.027 177.589 177.584 0.053 0.000 1.020 121 A CA -0.370 51.706 52.037 0.064 0.000 0.579 121 A CB 0.100 19.152 19.000 0.088 0.000 1.441 121 A HN -0.029 nan 8.150 nan 0.000 0.552 122 D N -0.707 119.719 120.400 0.044 0.000 2.379 122 D HA 0.272 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 1.748 55.771 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 -0.205 114.372 114.554 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 0.035 0.000 1.027 123 T CB 1.900 70.785 68.868 0.029 0.000 1.116 123 T HN -0.266 nan 8.240 nan 0.000 0.464 124 V N 6.674 126.604 119.914 0.026 0.000 2.398 124 V HA 0.627 4.742 4.120 -0.009 0.000 0.286 124 V C -0.798 175.260 176.094 -0.059 0.000 1.026 124 V CA -0.696 61.575 62.300 -0.048 0.000 0.868 124 V CB 0.949 32.796 31.823 0.039 0.000 0.982 124 V HN 0.728 nan 8.190 nan 0.000 0.443 125 L N 6.809 127.912 121.223 -0.200 0.000 2.322 125 L HA 0.598 4.932 4.340 -0.009 0.000 0.279 125 L C -0.832 175.851 176.870 -0.312 0.000 1.036 125 L CA -0.242 54.536 54.840 -0.105 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 0.048 119.907 119.950 -0.150 0.000 2.547 126 F HA 0.591 5.112 4.527 -0.009 0.000 0.316 126 F C 0.434 176.123 175.800 -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 40.994 39.000 -0.732 0.000 1.179 126 F HN 0.421 nan 8.300 nan 0.000 0.443 127 G N 4.551 113.402 108.800 0.086 0.000 3.171 127 G HA2 0.529 4.484 3.960 -0.009 0.000 0.305 127 G HA3 0.529 4.484 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 0.084 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 -0.556 176.704 177.300 -0.066 0.000 1.249 128 P CA -0.423 62.708 63.100 0.050 0.000 0.810 128 P CB 1.679 33.498 31.700 0.198 0.000 1.008 129 E N 2.439 122.591 120.200 -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 -2.033 54.290 56.400 -0.129 0.000 0.768 129 E CB 1.041 30.635 29.700 -0.176 0.000 1.270 129 E HN 0.353 nan 8.360 nan 0.000 0.423 130 P HA 0.163 nan 4.420 nan 0.000 0.297 130 P C -0.549 176.810 177.300 0.099 0.000 1.319 130 P CA -0.321 62.747 63.100 -0.053 0.000 0.810 130 P CB 1.300 32.863 31.700 -0.229 0.000 0.947 131 E N 3.166 123.439 120.200 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 1.317 30.929 29.700 -0.146 0.000 1.175 131 E HN 0.485 nan 8.360 nan 0.000 0.407 132 F N -1.742 118.111 119.950 -0.161 0.000 2.711 132 F HA 0.648 5.169 4.527 -0.010 0.000 0.313 132 F C -1.526 174.044 175.800 -0.384 0.000 1.141 132 F CA -1.385 56.368 58.000 -0.410 0.000 0.941 132 F CB 1.069 39.496 39.000 -0.956 0.000 1.349 132 F HN 0.265 nan 8.300 nan 0.000 0.464 133 F N 1.578 121.390 119.950 -0.230 0.000 2.508 133 F HA 0.684 5.205 4.527 -0.009 0.000 0.325 133 F C -0.905 174.604 175.800 -0.484 0.000 1.090 133 F CA -0.899 56.835 58.000 -0.442 0.000 0.945 133 F CB 2.057 40.702 39.000 -0.592 0.000 1.156 133 F HN 0.380 nan 8.300 nan 0.000 0.463 134 L N 5.613 126.680 121.223 -0.260 0.000 2.384 134 L HA 0.482 4.816 4.340 -0.009 0.000 0.261 134 L C -1.315 175.513 176.870 -0.070 0.000 1.024 134 L CA -0.451 54.301 54.840 -0.147 0.000 0.899 134 L CB -0.207 41.840 42.059 -0.020 0.000 1.243 134 L HN 0.319 nan 8.230 nan 0.000 0.449 135 F N -0.047 120.014 119.950 0.186 0.000 2.598 135 F HA 0.558 5.080 4.527 -0.008 0.000 0.327 135 F C 1.105 176.986 175.800 0.136 0.000 1.057 135 F CA -1.027 57.078 58.000 0.175 0.000 0.957 135 F CB 0.617 39.742 39.000 0.208 0.000 1.278 135 F HN 0.097 nan 8.300 nan 0.000 0.484 136 D N -0.458 120.165 120.400 0.371 0.000 2.110 136 D HA -0.038 4.597 4.640 -0.009 0.000 0.202 136 D C -0.259 176.158 176.300 0.195 0.000 0.975 136 D CA 1.748 55.887 54.000 0.232 0.000 0.839 136 D CB 0.021 40.934 40.800 0.188 0.000 0.996 136 D HN 0.512 nan 8.370 nan 0.000 0.464 137 D N -0.693 119.822 120.400 0.192 0.000 2.787 137 D HA 0.328 4.962 4.640 -0.009 0.000 0.246 137 D C -1.522 174.851 176.300 0.121 0.000 1.150 137 D CA -0.551 53.528 54.000 0.132 0.000 0.864 137 D CB 1.623 42.480 40.800 0.095 0.000 1.481 137 D HN -0.247 nan 8.370 nan 0.000 0.509 138 I N 3.870 124.516 120.570 0.127 0.000 2.503 138 I HA 0.382 4.547 4.170 -0.009 0.000 0.282 138 I C -1.078 175.109 176.117 0.117 0.000 1.059 138 I CA -0.414 60.971 61.300 0.141 0.000 1.081 138 I CB 0.839 38.985 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.183 127.742 120.500 0.100 0.000 2.562 139 R HA 0.821 5.155 4.340 -0.009 0.000 0.298 139 R C -1.195 175.171 176.300 0.110 0.000 0.961 139 R CA -0.464 55.646 56.100 0.015 0.000 0.881 139 R CB 2.247 32.577 30.300 0.049 0.000 1.159 139 R HN 0.498 nan 8.270 nan 0.000 0.450 140 F N -1.489 118.395 119.950 -0.109 0.000 2.807 140 F HA 0.821 5.343 4.527 -0.008 0.000 0.316 140 F C -0.711 174.814 175.800 -0.458 0.000 1.162 140 F CA -0.860 56.859 58.000 -0.468 0.000 0.910 140 F CB 1.276 40.102 39.000 -0.289 0.000 1.314 140 F HN 0.681 nan 8.300 nan 0.000 0.454 141 G N -0.075 108.513 108.800 -0.353 0.000 2.356 141 G HA2 0.803 4.758 3.960 -0.009 0.000 0.294 141 G HA3 0.803 4.758 3.960 -0.009 0.000 0.294 141 G C -2.423 172.447 174.900 -0.051 0.000 1.423 141 G CA -0.294 44.742 45.100 -0.107 0.000 0.806 141 G HN 1.938 nan 8.290 nan 0.000 0.527 142 A N -0.690 122.153 122.820 0.039 0.000 2.589 142 A HA 1.038 5.353 4.320 -0.009 0.000 0.296 142 A C -0.374 177.245 177.584 0.058 0.000 1.062 142 A CA 0.232 52.302 52.037 0.055 0.000 0.686 142 A CB 1.504 20.525 19.000 0.035 0.000 1.282 142 A HN 2.511 nan 8.150 nan 0.000 0.404 143 S N 1.356 117.094 115.700 0.063 0.000 2.551 143 S HA 0.412 4.876 4.470 -0.009 0.000 0.325 143 S C 0.402 175.033 174.600 0.052 0.000 0.963 143 S CA 0.146 58.377 58.200 0.051 0.000 0.876 143 S CB -0.534 62.693 63.200 0.045 0.000 1.132 143 S HN 2.464 nan 8.310 nan 0.000 0.458 144 I N 1.933 122.532 120.570 0.049 0.000 4.199 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.114 144 I C 2.048 178.200 176.117 0.058 0.000 0.624 144 I CA 3.032 64.362 61.300 0.050 0.000 0.951 144 I CB -1.103 36.919 38.000 0.037 0.000 0.827 144 I HN 1.165 nan 8.210 nan 0.000 0.217 145 S N 0.275 116.001 115.700 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 1.189 59.407 58.200 0.031 0.000 0.949 145 S CB -0.237 62.972 63.200 0.015 0.000 0.774 145 S HN 1.206 nan 8.310 nan 0.000 0.510 146 G N -0.830 108.001 108.800 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 1.081 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 -0.180 58.102 58.200 0.138 0.000 0.835 147 S CB 2.055 65.297 63.200 0.071 0.000 1.104 147 S HN 2.415 nan 8.310 nan 0.000 0.458 148 H N -1.563 117.520 119.070 0.021 0.000 2.866 148 H HA 0.699 5.251 4.556 -0.008 0.000 0.259 148 H C -2.279 173.082 175.328 0.055 0.000 1.442 148 H CA -0.455 55.597 56.048 0.007 0.000 1.156 148 H CB 0.536 30.298 29.762 0.001 0.000 1.785 148 H HN 1.534 nan 8.280 nan 0.000 0.456 149 V N 0.227 120.206 119.914 0.107 0.000 3.108 149 V HA 0.731 4.846 4.120 -0.009 0.000 0.287 149 V C -1.673 174.489 176.094 0.113 0.000 1.436 149 V CA 0.242 62.594 62.300 0.087 0.000 1.001 149 V CB 1.434 33.234 31.823 -0.038 0.000 1.141 149 V HN 1.552 nan 8.190 nan 0.000 0.443 150 A N 6.061 128.944 122.820 0.104 0.000 2.449 150 A HA 0.965 5.279 4.320 -0.009 0.000 0.302 150 A C -1.452 176.094 177.584 -0.064 0.000 1.048 150 A CA -0.562 51.470 52.037 -0.009 0.000 0.708 150 A CB 1.771 20.782 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 0.561 4.725 4.170 -0.009 0.000 0.292 151 I C -0.932 175.188 176.117 0.005 0.000 1.040 151 I CA -0.085 61.053 61.300 -0.271 0.000 1.068 151 I CB 2.452 40.105 38.000 -0.578 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.167 124.621 120.400 0.091 0.000 2.655 152 D HA 0.495 5.129 4.640 -0.009 0.000 0.229 152 D C -2.045 174.415 176.300 0.266 0.000 1.229 152 D CA -0.278 53.941 54.000 0.365 0.000 0.807 152 D CB 2.000 42.997 40.800 0.328 0.000 1.514 152 D HN 0.524 nan 8.370 nan 0.000 0.444 153 D N 3.083 123.603 120.400 0.199 0.000 2.414 153 D HA 0.098 4.732 4.640 -0.009 0.000 0.187 153 D C -0.781 175.538 176.300 0.032 0.000 1.255 153 D CA -0.417 53.689 54.000 0.176 0.000 0.825 153 D CB 0.628 41.618 40.800 0.318 0.000 1.912 153 D HN 0.536 nan 8.370 nan 0.000 0.530 154 I N 2.636 123.246 120.570 0.067 0.000 3.045 154 I HA 0.080 4.244 4.170 -0.009 0.000 0.306 154 I C 0.922 176.991 176.117 -0.081 0.000 1.232 154 I CA 0.986 62.278 61.300 -0.014 0.000 1.415 154 I CB -0.418 37.549 38.000 -0.056 0.000 1.364 154 I HN 0.632 nan 8.210 nan 0.000 0.538 155 E N 4.155 124.251 120.200 -0.173 0.000 6.028 155 E HA 0.237 4.581 4.350 -0.009 0.000 0.553 155 E C -0.196 176.156 176.600 -0.414 0.000 1.836 155 E CA 0.029 56.326 56.400 -0.172 0.000 3.049 155 E CB -0.919 28.751 29.700 -0.050 0.000 0.782 155 E HN 1.385 nan 8.360 nan 0.000 0.263 156 G N 0.509 109.087 108.800 -0.371 0.000 2.880 156 G HA2 0.068 4.022 3.960 -0.009 0.000 0.220 156 G HA3 0.068 4.022 3.960 -0.009 0.000 0.220 156 G C 0.819 175.272 174.900 -0.746 0.000 0.486 156 G CA 0.944 45.524 45.100 -0.867 0.000 0.914 156 G HN 1.363 nan 8.290 nan 0.000 0.427 157 A N 4.892 127.563 122.820 -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 3.550 55.557 52.037 -0.050 0.000 0.682 157 A CB -1.430 17.644 19.000 0.123 0.000 0.844 157 A HN 2.340 nan 8.150 nan 0.000 0.460 158 W N -0.083 121.244 121.300 0.044 0.000 2.122 158 W HA -0.389 4.264 4.660 -0.012 0.000 0.345 158 W C 1.166 177.717 176.519 0.054 0.000 1.467 158 W CA 1.974 59.342 57.345 0.038 0.000 1.565 158 W CB -1.555 27.921 29.460 0.027 0.000 1.044 158 W HN 0.395 nan 8.180 nan 0.000 0.484 159 N N 0.917 119.551 118.700 -0.110 0.000 2.519 159 N HA -0.147 4.588 4.740 -0.009 0.000 0.186 159 N C 2.000 177.567 175.510 0.095 0.000 1.062 159 N CA 1.942 54.994 53.050 0.003 0.000 0.910 159 N CB -0.355 38.091 38.487 -0.068 0.000 0.958 159 N HN 0.543 nan 8.380 nan 0.000 0.445 160 S N 0.101 115.830 115.700 0.048 0.000 2.363 160 S HA -0.264 4.200 4.470 -0.009 0.000 0.218 160 S C 2.155 176.802 174.600 0.079 0.000 1.035 160 S CA 1.566 59.791 58.200 0.041 0.000 1.043 160 S CB -1.209 62.001 63.200 0.017 0.000 0.986 160 S HN 0.429 nan 8.310 nan 0.000 0.423 161 S N 2.167 117.912 115.700 0.074 0.000 2.399 161 S HA -0.163 4.301 4.470 -0.009 0.000 0.235 161 S C 0.989 175.636 174.600 0.079 0.000 1.063 161 S CA 1.511 59.751 58.200 0.067 0.000 1.070 161 S CB -2.191 61.050 63.200 0.068 0.000 0.904 161 S HN 0.669 nan 8.310 nan 0.000 0.456 162 T N 2.978 117.595 114.554 0.104 0.000 2.905 162 T HA 0.214 4.558 4.350 -0.009 0.000 0.299 162 T C -0.071 174.696 174.700 0.113 0.000 1.024 162 T CA 0.037 62.172 62.100 0.058 0.000 1.151 162 T CB 0.359 69.227 68.868 0.001 0.000 0.987 162 T HN 0.505 nan 8.240 nan 0.000 0.535 163 K N 1.732 122.121 120.400 -0.019 0.000 2.174 163 K HA 0.316 4.630 4.320 -0.009 0.000 0.275 163 K C -0.602 175.975 176.600 -0.039 0.000 1.015 163 K CA -0.069 56.237 56.287 0.032 0.000 0.933 163 K CB 0.431 32.915 32.500 -0.026 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.526 121.824 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.657 4.550 -0.006 0.000 0.244 164 Y C 0.855 176.754 175.900 -0.002 0.000 1.017 164 Y CA 0.882 58.980 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 -2.528 117.768 120.200 0.160 0.000 3.112 165 E HA -0.108 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 1.087 57.537 56.400 0.083 0.000 2.917 165 E CB -1.744 27.992 29.700 0.060 0.000 1.914 165 E HN 0.282 nan 8.360 nan 0.000 0.778 166 G N 1.893 110.736 108.800 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 1.490 46.610 45.100 0.034 0.000 0.766 166 G HN 1.308 nan 8.290 nan 0.000 0.552 167 G N -0.235 108.602 108.800 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 -0.010 0.000 1.551 167 G CA 0.286 45.431 45.100 0.075 0.000 1.126 167 G HN 0.403 nan 8.290 nan 0.000 0.603 168 N N 1.211 119.916 118.700 0.008 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.665 177.054 175.510 -0.202 0.000 0.436 168 N CA 3.255 56.245 53.050 -0.099 0.000 0.787 168 N CB -0.254 38.230 38.487 -0.005 0.000 0.665 168 N HN 1.171 nan 8.380 nan 0.000 1.384 169 K N -3.577 116.732 120.400 -0.150 0.000 3.547 169 K HA -0.188 4.126 4.320 -0.009 0.000 0.309 169 K C 0.946 177.369 176.600 -0.294 0.000 1.324 169 K CA 1.323 57.507 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 2.077 110.708 108.800 -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 0.261 174.967 174.900 -0.324 0.000 0.964 170 G CA 1.509 46.435 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 0.470 5.021 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 0.403 56.415 56.048 -0.060 0.000 1.411 171 H CB 0.630 30.362 29.762 -0.050 0.000 1.439 171 H HN 0.613 nan 8.280 nan 0.000 0.474 172 R N 2.933 123.442 120.500 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 -1.756 54.322 56.100 -0.037 0.000 0.874 172 R CB 0.772 31.026 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 -0.182 177.092 177.300 -0.045 0.000 1.342 173 P CA -0.212 62.842 63.100 -0.077 0.000 0.801 173 P CB 1.425 33.034 31.700 -0.151 0.000 0.920 174 G N 4.244 113.030 108.800 -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 0.181 175.095 174.900 0.024 0.000 1.087 174 G CA -0.330 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 0.540 120.493 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.017 177.128 176.094 0.028 0.000 1.698 175 V CA 0.734 63.079 62.300 0.076 0.000 2.193 175 V CB -0.730 31.131 31.823 0.064 0.000 2.150 175 V HN 1.172 nan 8.190 nan 0.000 0.522 176 K N 1.163 121.573 120.400 0.017 0.000 2.007 176 K HA 0.168 4.482 4.320 -0.009 0.000 0.229 176 K C 0.774 177.331 176.600 -0.071 0.000 1.282 176 K CA 0.985 57.248 56.287 -0.040 0.000 1.456 176 K CB -1.548 30.931 32.500 -0.036 0.000 0.818 176 K HN 1.608 nan 8.250 nan 0.000 0.433 177 G N 0.934 109.683 108.800 -0.086 0.000 5.068 177 G HA2 0.153 4.107 3.960 -0.009 0.000 0.218 177 G HA3 0.153 4.107 3.960 -0.009 0.000 0.218 177 G C 0.055 174.894 174.900 -0.101 0.000 0.891 177 G CA -0.309 44.742 45.100 -0.081 0.000 0.776 177 G HN 0.521 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 -0.859 174.029 174.900 -0.019 0.000 0.937 178 G CA -0.341 44.645 45.100 -0.191 0.000 1.332 178 G HN 0.133 nan 8.290 nan 0.000 0.461 179 Y N 3.246 123.328 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.377 175.998 175.900 -0.465 0.000 0.967 179 Y CA -2.464 55.281 58.100 -0.593 0.000 1.121 179 Y CB -0.539 37.583 38.460 -0.564 0.000 1.149 179 Y HN 0.604 nan 8.280 nan 0.000 0.641 180 F N -1.163 118.827 119.950 0.067 0.000 3.048 180 F HA -0.257 4.265 4.527 -0.009 0.000 0.287 180 F C -1.990 173.784 175.800 -0.042 0.000 0.796 180 F CA -0.668 57.309 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 63.022 63.100 0.026 0.000 0.771 181 P CB 1.179 32.868 31.700 -0.018 0.000 0.864 182 V N 2.718 122.642 119.914 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 -0.783 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 3.449 66.547 63.100 -0.003 0.000 1.069 183 P CB -1.804 29.903 31.700 0.012 0.000 0.743 184 P HA -0.225 nan 4.420 nan 0.000 0.233 184 P C 1.391 178.687 177.300 -0.007 0.000 1.141 184 P CA 2.314 65.370 63.100 -0.073 0.000 0.951 184 P CB -0.911 30.647 31.700 -0.236 0.000 0.778 185 V N -0.695 119.208 119.914 -0.019 0.000 2.809 185 V HA -0.059 4.055 4.120 -0.009 0.000 0.256 185 V C 1.352 177.420 176.094 -0.043 0.000 1.080 185 V CA 1.257 63.550 62.300 -0.012 0.000 1.102 185 V CB -1.071 30.728 31.823 -0.040 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.559 120.947 120.400 -0.019 0.000 2.485 186 D HA 0.165 4.800 4.640 -0.009 0.000 0.221 186 D C 1.555 177.893 176.300 0.064 0.000 1.112 186 D CA 0.704 54.716 54.000 0.019 0.000 0.911 186 D CB 1.215 42.048 40.800 0.054 0.000 1.019 186 D HN 0.331 nan 8.370 nan 0.000 0.516 187 S N 3.031 118.776 115.700 0.076 0.000 2.574 187 S HA -0.257 4.207 4.470 -0.009 0.000 0.307 187 S C 0.842 175.486 174.600 0.073 0.000 1.244 187 S CA 1.206 59.450 58.200 0.074 0.000 1.144 187 S CB -0.501 62.756 63.200 0.094 0.000 1.130 187 S HN 1.272 nan 8.310 nan 0.000 0.444 188 A N -1.684 121.186 122.820 0.084 0.000 2.447 188 A HA 0.369 4.684 4.320 -0.009 0.000 0.348 188 A C 0.219 177.823 177.584 0.035 0.000 0.760 188 A CA 0.088 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 -0.128 119.690 119.800 0.031 0.000 1.879 189 Q HA -0.116 4.218 4.340 -0.009 0.000 0.214 189 Q C 1.243 177.230 176.000 -0.022 0.000 0.973 189 Q CA 1.916 57.715 55.803 -0.007 0.000 0.856 189 Q CB -0.209 28.585 28.738 0.093 0.000 0.907 189 Q HN 0.919 nan 8.270 nan 0.000 0.436 190 D N 0.835 121.280 120.400 0.075 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 2.267 56.346 54.000 0.131 0.000 0.888 190 D CB -0.741 40.185 40.800 0.211 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.340 120.870 120.570 -0.067 0.000 2.163 191 I HA -0.234 3.930 4.170 -0.009 0.000 0.243 191 I C 2.380 178.270 176.117 -0.378 0.000 1.085 191 I CA 1.436 62.456 61.300 -0.467 0.000 1.347 191 I CB -0.565 37.205 38.000 -0.384 0.000 1.044 191 I HN 0.008 nan 8.210 nan 0.000 0.408 192 R N 0.758 121.075 120.500 -0.305 0.000 2.078 192 R HA -0.055 4.280 4.340 -0.009 0.000 0.224 192 R C 2.424 178.586 176.300 -0.230 0.000 1.149 192 R CA 1.649 57.511 56.100 -0.397 0.000 0.916 192 R CB -1.094 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 1.295 116.923 115.700 -0.120 0.000 2.426 193 S HA -0.331 4.134 4.470 -0.009 0.000 0.259 193 S C 1.887 176.519 174.600 0.054 0.000 1.096 193 S CA 2.206 60.517 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 0.433 nan 8.310 nan 0.000 0.436 194 E N 0.987 121.172 120.200 -0.026 0.000 2.065 194 E HA -0.202 4.142 4.350 -0.009 0.000 0.201 194 E C 2.063 178.600 176.600 -0.105 0.000 1.016 194 E CA 1.776 58.139 56.400 -0.063 0.000 0.818 194 E CB -0.347 29.256 29.700 -0.162 0.000 0.749 194 E HN 0.582 nan 8.360 nan 0.000 0.453 195 M N -0.330 119.161 119.600 -0.181 0.000 2.195 195 M HA -0.234 4.240 4.480 -0.009 0.000 0.260 195 M C 2.425 178.669 176.300 -0.095 0.000 1.066 195 M CA 1.359 56.549 55.300 -0.184 0.000 1.089 195 M CB -0.468 31.986 32.600 -0.243 0.000 1.377 195 M HN 0.344 nan 8.290 nan 0.000 0.411 196 C N 0.516 119.804 119.300 -0.019 0.000 2.496 196 C HA -0.119 4.335 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 0.475 59.512 59.018 0.032 0.000 1.717 196 C CB -1.225 26.578 27.740 0.105 0.000 2.082 196 C HN 0.533 nan 8.230 nan 0.000 0.472 197 L N 1.129 122.365 121.223 0.020 0.000 2.026 197 L HA -0.283 4.052 4.340 -0.009 0.000 0.231 197 L C 2.538 179.412 176.870 0.006 0.000 1.095 197 L CA 1.962 56.813 54.840 0.017 0.000 0.810 197 L CB -1.352 40.721 42.059 0.024 0.000 0.909 197 L HN 0.267 nan 8.230 nan 0.000 0.444 198 V N -1.028 118.880 119.914 -0.009 0.000 2.407 198 V HA -0.330 3.784 4.120 -0.009 0.000 0.248 198 V C 2.468 178.558 176.094 -0.006 0.000 1.055 198 V CA 2.050 64.344 62.300 -0.010 0.000 1.049 198 V CB -0.528 31.278 31.823 -0.027 0.000 0.662 198 V HN 0.389 nan 8.190 nan 0.000 0.455 199 M N -0.323 119.265 119.600 -0.021 0.000 2.073 199 M HA -0.251 4.223 4.480 -0.009 0.000 0.258 199 M C 2.372 178.682 176.300 0.017 0.000 1.070 199 M CA 2.187 57.482 55.300 -0.008 0.000 1.103 199 M CB -0.474 32.115 32.600 -0.018 0.000 1.321 199 M HN 0.412 nan 8.290 nan 0.000 0.405 200 E N -0.348 119.863 120.200 0.019 0.000 2.031 200 E HA -0.298 4.047 4.350 -0.009 0.000 0.193 200 E C 1.912 178.522 176.600 0.017 0.000 0.994 200 E CA 1.586 57.998 56.400 0.020 0.000 0.800 200 E CB -0.404 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 0.865 120.674 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.062 4.340 -0.009 0.000 0.211 201 Q C 2.165 178.172 176.000 0.011 0.000 1.002 201 Q CA 2.214 58.024 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 0.195 nan 8.270 nan 0.000 0.414 202 M N -1.390 118.220 119.600 0.017 0.000 2.358 202 M HA -0.011 4.463 4.480 -0.009 0.000 0.264 202 M C 0.890 177.202 176.300 0.020 0.000 1.064 202 M CA 1.755 57.068 55.300 0.022 0.000 1.093 202 M CB 0.346 32.970 32.600 0.040 0.000 1.401 202 M HN 0.545 nan 8.290 nan 0.000 0.440 203 G N -0.704 108.108 108.800 0.019 0.000 2.183 203 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G C -0.228 174.680 174.900 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 -0.243 120.994 121.223 0.023 0.000 2.448 204 L HA 0.891 5.226 4.340 -0.009 0.000 0.258 204 L C 0.579 177.460 176.870 0.019 0.000 1.104 204 L CA -1.510 53.345 54.840 0.025 0.000 0.800 204 L CB 1.048 43.142 42.059 0.059 0.000 1.241 204 L HN -0.113 nan 8.230 nan 0.000 0.472 205 V N 1.187 121.108 119.914 0.012 0.000 2.409 205 V HA 0.387 4.502 4.120 -0.009 0.000 0.291 205 V C -0.109 176.012 176.094 0.045 0.000 1.020 205 V CA -0.634 61.674 62.300 0.014 0.000 0.848 205 V CB 1.854 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 4.879 124.824 119.914 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 1.597 33.463 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 4.900 4.350 -0.009 0.000 0.215 207 E C 0.113 176.736 176.600 0.037 0.000 0.946 207 E CA 0.565 57.000 56.400 0.058 0.000 1.038 207 E CB 1.390 31.137 29.700 0.077 0.000 1.069 207 E HN 0.819 nan 8.360 nan 0.000 0.503 208 A N 1.275 124.125 122.820 0.050 0.000 2.624 208 A HA 0.315 4.630 4.320 -0.009 0.000 0.303 208 A C -1.689 175.981 177.584 0.143 0.000 0.885 208 A CA -0.919 51.129 52.037 0.018 0.000 0.639 208 A CB 0.038 19.045 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.045 119.186 119.070 0.119 0.000 2.928 209 H HA 1.010 5.561 4.556 -0.009 0.000 0.371 209 H C -0.618 174.807 175.328 0.161 0.000 1.186 209 H CA -0.136 55.962 56.048 0.083 0.000 1.134 209 H CB 1.129 30.913 29.762 0.036 0.000 1.824 209 H HN 2.041 nan 8.280 nan 0.000 0.554 210 H N -2.166 117.118 119.070 0.357 0.000 2.864 210 H HA 0.246 4.796 4.556 -0.009 0.000 0.265 210 H C -1.650 173.777 175.328 0.164 0.000 1.452 210 H CA -0.996 55.242 56.048 0.316 0.000 1.153 210 H CB 0.412 30.347 29.762 0.287 0.000 1.792 210 H HN 0.868 nan 8.280 nan 0.000 0.472 211 H N 1.213 120.456 119.070 0.288 0.000 2.646 211 H HA 0.227 4.777 4.556 -0.010 0.000 0.325 211 H C -0.059 175.438 175.328 0.281 0.000 1.075 211 H CA 0.041 56.155 56.048 0.111 0.000 1.421 211 H CB 1.073 30.917 29.762 0.136 0.000 1.461 211 H HN 0.624 nan 8.280 nan 0.000 0.525 212 E N 2.700 122.885 120.200 -0.025 0.000 4.367 212 E HA 0.074 4.419 4.350 -0.009 0.000 0.345 212 E C 0.270 176.840 176.600 -0.050 0.000 1.312 212 E CA -0.321 56.124 56.400 0.075 0.000 2.005 212 E CB 0.611 30.212 29.700 -0.166 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.096 119.608 119.914 -0.350 0.000 3.023 213 V HA 0.497 4.611 4.120 -0.009 0.000 0.384 213 V C -0.052 175.939 176.094 -0.171 0.000 1.289 213 V CA -0.403 61.651 62.300 -0.409 0.000 1.383 213 V CB -0.301 31.119 31.823 -0.671 0.000 1.388 213 V HN 0.438 nan 8.190 nan 0.000 0.551 214 A N -0.159 122.623 122.820 -0.064 0.000 2.357 214 A HA 0.598 4.913 4.320 -0.009 0.000 0.295 214 A C 1.204 178.888 177.584 0.168 0.000 1.121 214 A CA 0.297 52.368 52.037 0.056 0.000 0.742 214 A CB 1.050 20.110 19.000 0.099 0.000 1.181 214 A HN 0.499 nan 8.150 nan 0.000 0.454 215 T N 0.849 115.495 114.554 0.153 0.000 2.850 215 T HA -0.355 3.990 4.350 -0.009 0.000 0.232 215 T C 1.087 175.864 174.700 0.128 0.000 1.186 215 T CA 2.503 64.684 62.100 0.135 0.000 1.104 215 T CB -0.635 68.382 68.868 0.248 0.000 0.792 215 T HN 1.989 nan 8.240 nan 0.000 0.505 216 A N 1.137 124.149 122.820 0.320 0.000 3.064 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.339 216 A C 1.143 178.995 177.584 0.447 0.000 1.078 216 A CA 0.199 52.429 52.037 0.321 0.000 0.869 216 A CB -0.193 18.972 19.000 0.275 0.000 1.067 216 A HN 1.769 nan 8.150 nan 0.000 0.480 217 G N 0.526 109.438 108.800 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 -0.010 174.601 174.900 -0.483 0.000 1.082 217 G CA 0.069 45.142 45.100 -0.046 0.000 0.863 217 G HN 0.742 nan 8.290 nan 0.000 0.495 218 Q N -0.093 119.223 119.800 -0.808 0.000 2.307 218 Q HA 0.345 4.679 4.340 -0.009 0.000 0.259 218 Q C 0.118 175.484 176.000 -1.057 0.000 0.998 218 Q CA 0.176 55.269 55.803 -1.183 0.000 0.923 218 Q CB 0.341 28.427 28.738 -1.087 0.000 1.196 218 Q HN 0.624 nan 8.270 nan 0.000 0.416 219 N N 2.322 120.350 118.700 -1.119 0.000 2.238 219 N HA 0.332 5.067 4.740 -0.009 0.000 0.302 219 N C -1.498 173.199 175.510 -1.356 0.000 1.072 219 N CA -0.605 51.759 53.050 -1.143 0.000 0.792 219 N CB 2.078 40.020 38.487 -0.907 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.412 121.091 120.200 -0.868 0.000 2.292 220 E HA 0.527 4.871 4.350 -0.009 0.000 0.272 220 E C -1.763 174.683 176.600 -0.257 0.000 0.881 220 E CA -0.740 55.328 56.400 -0.554 0.000 0.754 220 E CB 1.575 30.976 29.700 -0.498 0.000 1.201 220 E HN 0.220 nan 8.360 nan 0.000 0.425 221 V N 2.411 122.402 119.914 0.129 0.000 2.531 221 V HA 0.719 4.834 4.120 -0.009 0.000 0.301 221 V C -0.268 176.026 176.094 0.334 0.000 1.034 221 V CA -0.762 61.706 62.300 0.281 0.000 0.865 221 V CB 1.314 33.338 31.823 0.334 0.000 0.995 221 V HN 0.779 nan 8.190 nan 0.000 0.424 222 A N 3.212 126.167 122.820 0.226 0.000 2.312 222 A HA 0.916 5.231 4.320 -0.009 0.000 0.328 222 A C -0.048 177.631 177.584 0.158 0.000 1.158 222 A CA -0.472 51.660 52.037 0.160 0.000 0.821 222 A CB 1.276 20.350 19.000 0.123 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.651 116.272 114.554 0.112 0.000 2.928 223 T HA 0.349 4.693 4.350 -0.009 0.000 0.296 223 T C -0.133 174.614 174.700 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 2.356 122.900 120.500 0.072 0.000 2.504 224 R HA 0.149 4.484 4.340 -0.009 0.000 0.291 224 R C 0.587 176.844 176.300 -0.072 0.000 0.974 224 R CA -0.182 55.967 56.100 0.081 0.000 1.077 224 R CB -0.093 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 1.993 121.940 119.950 -0.005 0.000 2.670 225 F HA -0.136 4.385 4.527 -0.009 0.000 0.325 225 F C 0.243 176.032 175.800 -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 -2.108 116.571 118.700 -0.036 0.000 3.701 226 N HA 0.483 5.217 4.740 -0.009 0.000 0.328 226 N C -1.604 173.925 175.510 0.031 0.000 1.359 226 N CA -0.010 52.979 53.050 -0.101 0.000 0.622 226 N CB 1.179 39.599 38.487 -0.112 0.000 3.393 226 N HN 0.945 nan 8.380 nan 0.000 0.505 227 T N -0.787 113.785 114.554 0.030 0.000 2.876 227 T HA 0.379 4.723 4.350 -0.009 0.000 0.289 227 T C 1.212 175.981 174.700 0.115 0.000 1.014 227 T CA -0.602 61.545 62.100 0.080 0.000 0.986 227 T CB 1.452 70.354 68.868 0.056 0.000 1.021 227 T HN 0.602 nan 8.240 nan 0.000 0.458 228 M N 1.763 121.485 119.600 0.204 0.000 2.255 228 M HA -0.126 4.348 4.480 -0.009 0.000 0.260 228 M C 2.030 178.426 176.300 0.159 0.000 1.069 228 M CA 2.468 57.863 55.300 0.158 0.000 1.089 228 M CB -2.311 30.398 32.600 0.183 0.000 1.269 228 M HN 0.603 nan 8.290 nan 0.000 0.434 229 T N 0.084 114.735 114.554 0.163 0.000 2.649 229 T HA -0.223 4.122 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 2.341 64.542 62.100 0.169 0.000 1.157 229 T CB -0.402 68.511 68.868 0.075 0.000 0.861 229 T HN 0.408 nan 8.240 nan 0.000 0.445 230 K N 0.893 121.359 120.400 0.109 0.000 1.973 230 K HA -0.047 4.267 4.320 -0.009 0.000 0.210 230 K C 2.381 179.035 176.600 0.090 0.000 1.045 230 K CA 1.424 57.761 56.287 0.083 0.000 0.937 230 K CB -0.176 32.344 32.500 0.033 0.000 0.721 230 K HN 0.137 nan 8.250 nan 0.000 0.438 231 K N 0.430 120.863 120.400 0.055 0.000 2.020 231 K HA -0.198 4.116 4.320 -0.009 0.000 0.212 231 K C 1.821 178.491 176.600 0.117 0.000 1.050 231 K CA 1.830 58.138 56.287 0.034 0.000 0.929 231 K CB -0.606 31.868 32.500 -0.043 0.000 0.714 231 K HN 0.246 nan 8.250 nan 0.000 0.443 232 A N 1.927 124.881 122.820 0.224 0.000 1.881 232 A HA -0.315 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 0.258 0.000 0.648 232 A CB -1.361 17.838 19.000 0.332 0.000 0.832 232 A HN 0.792 nan 8.150 nan 0.000 0.455 233 D N -0.466 120.009 120.400 0.125 0.000 2.263 233 D HA -0.177 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 55.483 54.000 0.122 0.000 0.867 233 D CB -0.485 40.530 40.800 0.357 0.000 0.929 233 D HN 0.694 nan 8.370 nan 0.000 0.492 234 E N 0.235 120.467 120.200 0.052 0.000 2.106 234 E HA -0.096 4.248 4.350 -0.009 0.000 0.192 234 E C 2.365 178.994 176.600 0.048 0.000 0.984 234 E CA 0.287 56.717 56.400 0.050 0.000 0.806 234 E CB 0.121 29.848 29.700 0.045 0.000 0.750 234 E HN 0.355 nan 8.360 nan 0.000 0.458 235 I N 1.563 122.131 120.570 -0.004 0.000 2.208 235 I HA -0.249 3.915 4.170 -0.009 0.000 0.245 235 I C 2.334 178.410 176.117 -0.069 0.000 1.097 235 I CA 1.274 62.534 61.300 -0.067 0.000 1.363 235 I CB -0.995 36.913 38.000 -0.153 0.000 1.051 235 I HN 0.104 nan 8.210 nan 0.000 0.413 236 Q N 0.279 120.019 119.800 -0.099 0.000 2.152 236 Q HA -0.164 4.171 4.340 -0.009 0.000 0.206 236 Q C 2.127 178.135 176.000 0.012 0.000 0.985 236 Q CA 1.402 57.163 55.803 -0.069 0.000 0.863 236 Q CB -0.270 28.434 28.738 -0.058 0.000 0.904 236 Q HN 0.420 nan 8.270 nan 0.000 0.422 237 I N -1.151 119.446 120.570 0.045 0.000 2.296 237 I HA -0.198 3.966 4.170 -0.009 0.000 0.242 237 I C 2.082 178.260 176.117 0.101 0.000 1.087 237 I CA 0.691 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 2.626 122.906 120.300 -0.034 0.000 2.133 238 Y HA -0.349 4.195 4.550 -0.009 0.000 0.279 238 Y C 2.545 178.375 175.900 -0.117 0.000 1.209 238 Y CA 2.105 60.172 58.100 -0.054 0.000 1.152 238 Y CB -0.183 38.241 38.460 -0.060 0.000 0.961 238 Y HN 0.082 nan 8.280 nan 0.000 0.512 239 K N -1.056 119.356 120.400 0.020 0.000 1.973 239 K HA -0.241 4.073 4.320 -0.009 0.000 0.210 239 K C 2.027 178.553 176.600 -0.123 0.000 1.045 239 K CA 1.711 57.855 56.287 -0.239 0.000 0.937 239 K CB -1.170 31.088 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 2.088 177.965 175.900 -0.038 0.000 1.193 240 Y CA 1.401 59.501 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 -1.019 118.877 119.914 -0.031 0.000 2.307 241 V HA -0.284 3.831 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 1.606 63.808 62.300 -0.163 0.000 1.024 241 V CB -0.539 31.225 31.823 -0.099 0.000 0.651 241 V HN 0.386 nan 8.190 nan 0.000 0.449 242 V N -0.406 119.287 119.914 -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 -0.334 0.000 1.049 242 V CA 2.654 64.640 62.300 -0.523 0.000 1.003 242 V CB -1.025 30.333 31.823 -0.775 0.000 0.634 242 V HN 0.656 nan 8.190 nan 0.000 0.444 243 H N -0.232 118.720 119.070 -0.197 0.000 2.330 243 H HA -0.273 4.277 4.556 -0.009 0.000 0.290 243 H C 2.374 177.611 175.328 -0.152 0.000 1.111 243 H CA 2.331 58.302 56.048 -0.129 0.000 1.226 243 H CB -0.044 29.682 29.762 -0.061 0.000 1.355 243 H HN 0.482 nan 8.280 nan 0.000 0.485 244 N N -0.718 117.918 118.700 -0.106 0.000 2.148 244 N HA -0.105 4.629 4.740 -0.009 0.000 0.186 244 N C 1.928 177.400 175.510 -0.064 0.000 1.031 244 N CA 1.040 53.991 53.050 -0.166 0.000 0.848 244 N CB 0.119 38.352 38.487 -0.423 0.000 1.005 244 N HN -0.014 nan 8.380 nan 0.000 0.427 245 V N 1.282 121.115 119.914 -0.135 0.000 2.295 245 V HA -0.227 3.887 4.120 -0.009 0.000 0.246 245 V C 2.295 178.336 176.094 -0.089 0.000 1.049 245 V CA 1.906 64.130 62.300 -0.126 0.000 1.024 245 V CB -1.062 30.581 31.823 -0.301 0.000 0.648 245 V HN 0.368 nan 8.190 nan 0.000 0.447 246 A N -0.112 122.614 122.820 -0.157 0.000 1.903 246 A HA -0.362 3.952 4.320 -0.009 0.000 0.219 246 A C 2.288 179.916 177.584 0.074 0.000 1.191 246 A CA 2.534 54.516 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 0.767 nan 8.150 nan 0.000 0.451 247 H N -0.213 118.853 119.070 -0.008 0.000 2.436 247 H HA -0.008 4.542 4.556 -0.009 0.000 0.294 247 H C 2.093 177.465 175.328 0.073 0.000 1.048 247 H CA 1.527 57.594 56.048 0.033 0.000 1.353 247 H CB -0.299 29.466 29.762 0.005 0.000 1.414 247 H HN 0.559 nan 8.280 nan 0.000 0.536 248 R N -0.363 120.288 120.500 0.251 0.000 2.189 248 R HA -0.078 4.257 4.340 -0.009 0.000 0.223 248 R C 1.700 178.147 176.300 0.245 0.000 1.092 248 R CA 0.810 57.044 56.100 0.222 0.000 0.989 248 R CB -0.413 30.022 30.300 0.225 0.000 0.876 248 R HN 0.286 nan 8.270 nan 0.000 0.457 249 F N -0.895 119.029 119.950 -0.043 0.000 2.234 249 F HA 0.101 4.623 4.527 -0.009 0.000 0.296 249 F C 1.728 177.493 175.800 -0.059 0.000 1.089 249 F CA 0.914 58.889 58.000 -0.042 0.000 1.343 249 F CB 0.584 39.567 39.000 -0.028 0.000 1.040 249 F HN 0.393 nan 8.300 nan 0.000 0.498 250 G N -0.116 108.736 108.800 0.087 0.000 2.870 250 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G C -0.094 174.817 174.900 0.019 0.000 0.973 250 G CA -0.635 44.461 45.100 -0.006 0.000 0.807 250 G HN 0.144 nan 8.290 nan 0.000 0.573 251 K N 0.184 120.621 120.400 0.062 0.000 2.280 251 K HA 0.741 5.056 4.320 -0.009 0.000 0.234 251 K C -0.680 175.983 176.600 0.104 0.000 1.028 251 K CA -0.620 55.724 56.287 0.094 0.000 0.882 251 K CB 1.680 34.245 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.573 115.214 114.554 0.146 0.000 2.867 252 T HA 0.566 4.911 4.350 -0.009 0.000 0.282 252 T C -1.115 173.642 174.700 0.096 0.000 1.000 252 T CA -0.493 61.705 62.100 0.163 0.000 1.042 252 T CB 1.184 70.185 68.868 0.223 0.000 0.973 252 T HN 0.605 nan 8.240 nan 0.000 0.465 253 A N 2.349 125.225 122.820 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 0.014 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 -0.201 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.224 115.690 114.554 -0.147 0.000 2.928 254 T HA 0.506 4.850 4.350 -0.009 0.000 0.296 254 T C -0.996 173.612 174.700 -0.152 0.000 1.000 254 T CA -0.210 61.880 62.100 -0.017 0.000 0.989 254 T CB 0.041 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 4.740 124.818 119.950 0.213 0.000 2.757 255 F HA 0.317 4.839 4.527 -0.009 0.000 0.292 255 F C 1.093 176.987 175.800 0.157 0.000 1.204 255 F CA -0.657 57.451 58.000 0.180 0.000 1.417 255 F CB -0.592 38.479 39.000 0.119 0.000 1.001 255 F HN 0.471 nan 8.300 nan 0.000 0.508 256 M N -0.556 119.174 119.600 0.218 0.000 2.255 256 M HA 0.382 4.857 4.480 -0.009 0.000 0.336 256 M C -1.870 174.531 176.300 0.169 0.000 1.135 256 M CA -1.644 53.755 55.300 0.164 0.000 1.145 256 M CB 0.353 33.017 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 -0.041 177.341 177.300 0.137 0.000 1.157 257 P CA 1.296 64.480 63.100 0.140 0.000 0.799 257 P CB 0.182 31.940 31.700 0.096 0.000 0.809 258 K N -0.590 119.866 120.400 0.093 0.000 3.350 258 K HA 0.214 4.528 4.320 -0.009 0.000 0.167 258 K C -1.886 174.723 176.600 0.015 0.000 1.058 258 K CA -1.358 54.978 56.287 0.082 0.000 0.783 258 K CB 0.539 33.102 32.500 0.104 0.000 0.872 258 K HN -0.184 nan 8.250 nan 0.000 0.561 259 P HA -0.209 nan 4.420 nan 0.000 0.216 259 P C 0.105 177.340 177.300 -0.110 0.000 1.157 259 P CA 1.498 64.532 63.100 -0.110 0.000 0.880 259 P CB 0.069 31.658 31.700 -0.185 0.000 0.791 260 M N -3.285 116.251 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.027 4.480 -0.009 0.000 0.302 260 M C -0.592 175.788 176.300 0.134 0.000 1.234 260 M CA -1.321 53.970 55.300 -0.014 0.000 0.853 260 M CB 1.666 34.227 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.492 121.434 119.950 -0.013 0.000 2.405 261 F HA 0.656 5.177 4.527 -0.010 0.000 0.355 261 F C 0.707 176.531 175.800 0.040 0.000 1.121 261 F CA 0.110 58.122 58.000 0.021 0.000 1.112 261 F CB 0.864 39.872 39.000 0.013 0.000 1.126 261 F HN 0.915 nan 8.300 nan 0.000 0.481 262 G N 3.919 112.573 108.800 -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 -0.420 174.443 174.900 -0.061 0.000 1.053 262 G CA 0.317 45.209 45.100 -0.346 0.000 0.764 262 G HN 0.787 nan 8.290 nan 0.000 0.495 263 D N -1.487 118.956 120.400 0.072 0.000 2.750 263 D HA 0.321 4.955 4.640 -0.009 0.000 0.142 263 D C 1.344 177.753 176.300 0.183 0.000 1.370 263 D CA 0.244 54.335 54.000 0.152 0.000 1.563 263 D CB 0.233 41.163 40.800 0.217 0.000 1.697 263 D HN 0.035 nan 8.370 nan 0.000 0.188 264 N N -0.736 118.130 118.700 0.277 0.000 1.842 264 N HA 0.078 4.812 4.740 -0.009 0.000 0.226 264 N C -0.319 175.334 175.510 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 0.386 0.000 2.637 265 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G C 0.240 175.292 174.900 0.254 0.000 0.110 265 G CA 1.073 46.389 45.100 0.361 0.000 1.187 265 G HN 0.389 nan 8.290 nan 0.000 0.548 266 S N 1.247 117.108 115.700 0.268 0.000 2.536 266 S HA 0.382 4.846 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 0.163 58.444 58.200 0.134 0.000 1.035 266 S CB 1.279 64.576 63.200 0.163 0.000 0.783 266 S HN 1.939 nan 8.310 nan 0.000 0.497 267 G N 0.351 109.217 108.800 0.109 0.000 2.706 267 G HA2 0.558 4.513 3.960 -0.009 0.000 0.297 267 G HA3 0.558 4.513 3.960 -0.009 0.000 0.297 267 G C -1.175 173.786 174.900 0.103 0.000 1.403 267 G CA -1.014 44.163 45.100 0.129 0.000 0.954 267 G HN 0.774 nan 8.290 nan 0.000 0.500 268 M N 2.818 122.486 119.600 0.113 0.000 2.152 268 M HA 0.368 4.842 4.480 -0.009 0.000 0.354 268 M C -0.306 176.086 176.300 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 32.394 32.600 0.039 0.000 1.366 268 M HN 0.650 nan 8.290 nan 0.000 0.415 269 H N 2.927 121.999 119.070 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 -0.554 55.491 56.048 -0.005 0.000 1.426 269 H CB 0.613 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 2.821 122.213 119.300 0.154 0.000 2.397 270 C HA 0.330 4.785 4.460 -0.009 0.000 0.325 270 C C -0.124 175.008 174.990 0.236 0.000 1.201 270 C CA -1.117 58.028 59.018 0.212 0.000 1.377 270 C CB -0.441 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 3.588 122.693 119.070 0.058 0.000 2.487 271 H HA 0.738 5.289 4.556 -0.009 0.000 0.333 271 H C 0.210 175.414 175.328 -0.206 0.000 1.114 271 H CA -0.330 55.684 56.048 -0.058 0.000 1.310 271 H CB 1.292 31.023 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 -1.530 174.250 176.300 -0.866 0.000 1.209 272 M CA -0.898 54.018 55.300 -0.639 0.000 0.826 272 M CB 2.709 34.752 32.600 -0.929 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.370 116.405 115.700 -1.109 0.000 2.675 273 S HA 0.574 5.039 4.470 -0.009 0.000 0.297 273 S C -1.950 172.067 174.600 -0.972 0.000 1.035 273 S CA -0.945 56.266 58.200 -1.649 0.000 0.852 273 S CB 1.109 63.629 63.200 -1.134 0.000 1.051 273 S HN 1.115 nan 8.310 nan 0.000 0.451 274 L N 1.731 122.441 121.223 -0.855 0.000 2.334 274 L HA 1.115 5.449 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 53.975 54.840 -0.210 0.000 0.811 274 L CB 0.897 42.951 42.059 -0.008 0.000 1.271 274 L HN 1.129 nan 8.230 nan 0.000 0.443 275 A N 0.438 123.247 122.820 -0.018 0.000 2.515 275 A HA 0.807 5.122 4.320 -0.009 0.000 0.296 275 A C 0.106 177.704 177.584 0.025 0.000 1.094 275 A CA -0.471 51.569 52.037 0.005 0.000 0.718 275 A CB 1.938 20.923 19.000 -0.024 0.000 1.307 275 A HN 0.614 nan 8.150 nan 0.000 0.408 276 K N 0.254 120.668 120.400 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 1.221 57.521 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 -0.885 117.821 118.700 0.009 0.000 2.335 277 N HA 0.055 4.789 4.740 -0.009 0.000 0.197 277 N C 0.659 176.172 175.510 0.006 0.000 1.045 277 N CA 1.168 54.222 53.050 0.007 0.000 0.928 277 N CB 0.245 38.735 38.487 0.004 0.000 1.118 277 N HN 0.337 nan 8.380 nan 0.000 0.471 278 G N 1.225 110.027 108.800 0.002 0.000 5.252 278 G HA2 0.203 4.157 3.960 -0.009 0.000 0.214 278 G HA3 0.203 4.157 3.960 -0.009 0.000 0.214 278 G C -0.829 174.067 174.900 -0.007 0.000 0.817 278 G CA -0.228 44.872 45.100 -0.000 0.000 0.715 278 G HN 0.257 nan 8.290 nan 0.000 0.480 279 T N -1.409 113.141 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.766 4.350 -0.009 0.000 0.300 279 T C -0.435 174.264 174.700 -0.001 0.000 0.988 279 T CA -0.981 61.117 62.100 -0.005 0.000 0.993 279 T CB 0.949 69.818 68.868 0.002 0.000 0.984 279 T HN 0.332 nan 8.240 nan 0.000 0.442 280 N N 4.171 122.867 118.700 -0.007 0.000 2.558 280 N HA 0.208 4.943 4.740 -0.009 0.000 0.233 280 N C 1.037 176.588 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.846 39.300 38.487 -0.056 0.000 1.175 280 N HN 0.451 nan 8.380 nan 0.000 0.512 281 L N -1.107 120.172 121.223 0.094 0.000 2.922 281 L HA 0.037 4.371 4.340 -0.009 0.000 0.255 281 L C 0.226 177.172 176.870 0.126 0.000 1.165 281 L CA 0.645 55.538 54.840 0.088 0.000 0.875 281 L CB -1.990 40.107 42.059 0.064 0.000 1.075 281 L HN 0.491 nan 8.230 nan 0.000 0.453 282 F N -0.529 119.372 119.950 -0.082 0.000 2.714 282 F HA 0.264 4.786 4.527 -0.009 0.000 0.294 282 F C 1.886 177.639 175.800 -0.078 0.000 1.120 282 F CA -0.027 57.913 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 -0.892 114.857 115.700 0.082 0.000 2.661 283 S HA 0.671 5.135 4.470 -0.009 0.000 0.265 283 S C 0.341 174.944 174.600 0.004 0.000 1.225 283 S CA 0.360 58.572 58.200 0.021 0.000 0.986 283 S CB 0.664 63.865 63.200 0.001 0.000 1.008 283 S HN 0.544 nan 8.310 nan 0.000 0.565 284 G N 1.149 109.946 108.800 -0.005 0.000 2.302 284 G HA2 0.125 4.080 3.960 -0.009 0.000 0.264 284 G HA3 0.125 4.080 3.960 -0.009 0.000 0.264 284 G C -1.521 173.375 174.900 -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 0.172 120.574 120.400 0.005 0.000 2.549 285 D HA 0.500 5.134 4.640 -0.009 0.000 0.270 285 D C 0.147 176.466 176.300 0.032 0.000 1.181 285 D CA 0.326 54.334 54.000 0.013 0.000 1.070 285 D CB 1.554 42.364 40.800 0.016 0.000 1.154 285 D HN 1.548 nan 8.370 nan 0.000 0.602 286 K N -0.178 120.255 120.400 0.054 0.000 6.320 286 K HA -0.245 4.069 4.320 -0.009 0.000 0.744 286 K C -1.437 175.260 176.600 0.162 0.000 1.766 286 K CA -0.262 56.086 56.287 0.101 0.000 1.669 286 K CB -2.138 30.414 32.500 0.087 0.000 2.014 286 K HN 0.655 nan 8.250 nan 0.000 0.322 287 Y N 1.465 121.777 120.300 0.021 0.000 2.666 287 Y HA -0.188 4.356 4.550 -0.009 0.000 0.047 287 Y C 0.676 176.585 175.900 0.016 0.000 1.851 287 Y CA 2.135 60.254 58.100 0.032 0.000 1.295 287 Y CB -1.222 37.269 38.460 0.051 0.000 1.947 287 Y HN 1.884 nan 8.280 nan 0.000 0.279 288 A N 2.968 125.489 122.820 -0.499 0.000 2.783 288 A HA 0.148 4.463 4.320 -0.009 0.000 0.292 288 A C 2.487 179.928 177.584 -0.240 0.000 1.495 288 A CA 2.353 54.099 52.037 -0.485 0.000 0.787 288 A CB -1.889 16.570 19.000 -0.900 0.000 1.017 288 A HN 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.248 106.474 108.800 -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 0.169 45.224 45.100 -0.074 0.000 0.941 289 G HN 2.203 nan 8.290 nan 0.000 0.569 290 L N -1.986 119.210 121.223 -0.044 0.000 5.435 290 L HA 0.124 4.458 4.340 -0.009 0.000 0.289 290 L C 0.531 177.394 176.870 -0.013 0.000 1.068 290 L CA 1.773 56.597 54.840 -0.026 0.000 1.213 290 L CB -0.856 41.179 42.059 -0.039 0.000 1.970 290 L HN 2.883 nan 8.230 nan 0.000 0.824 291 S N -2.270 113.416 115.700 -0.023 0.000 2.608 291 S HA 0.416 4.880 4.470 -0.009 0.000 0.285 291 S C -0.001 174.606 174.600 0.013 0.000 1.108 291 S CA -0.070 58.128 58.200 -0.004 0.000 0.858 291 S CB 1.594 64.782 63.200 -0.019 0.000 1.077 291 S HN 0.764 nan 8.310 nan 0.000 0.450 292 E N 1.491 121.741 120.200 0.083 0.000 2.351 292 E HA -0.333 4.011 4.350 -0.009 0.000 0.249 292 E C 1.892 178.701 176.600 0.347 0.000 1.062 292 E CA 2.959 59.511 56.400 0.252 0.000 1.066 292 E CB -0.415 29.390 29.700 0.175 0.000 0.955 292 E HN 0.658 nan 8.360 nan 0.000 0.504 293 Q N -0.639 119.227 119.800 0.110 0.000 2.045 293 Q HA -0.371 3.964 4.340 -0.009 0.000 0.215 293 Q C 2.179 178.122 176.000 -0.095 0.000 1.026 293 Q CA 2.214 58.002 55.803 -0.024 0.000 0.885 293 Q CB -0.960 27.691 28.738 -0.145 0.000 0.984 293 Q HN 0.480 nan 8.270 nan 0.000 0.414 294 A N 0.808 123.374 122.820 -0.424 0.000 1.881 294 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 294 A C 2.286 179.738 177.584 -0.219 0.000 1.215 294 A CA 2.193 53.813 52.037 -0.694 0.000 0.648 294 A CB -1.043 17.686 19.000 -0.451 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.694 119.446 121.223 -0.139 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 -0.260 0.000 1.077 295 L CA 2.337 57.036 54.840 -0.235 0.000 0.769 295 L CB -1.179 40.737 42.059 -0.239 0.000 0.890 295 L HN 0.564 nan 8.230 nan 0.000 0.435 296 Y N -2.921 117.365 120.300 -0.025 0.000 2.207 296 Y HA -0.305 4.239 4.550 -0.009 0.000 0.287 296 Y C 2.447 178.350 175.900 0.004 0.000 1.156 296 Y CA 1.532 59.636 58.100 0.007 0.000 1.182 296 Y CB -0.766 37.702 38.460 0.014 0.000 0.979 296 Y HN 0.080 nan 8.280 nan 0.000 0.521 297 Y N 0.303 120.625 120.300 0.037 0.000 2.060 297 Y HA -0.290 4.254 4.550 -0.009 0.000 0.276 297 Y C 2.282 178.207 175.900 0.042 0.000 1.127 297 Y CA 1.857 59.990 58.100 0.055 0.000 1.104 297 Y CB -0.707 37.741 38.460 -0.020 0.000 0.983 297 Y HN -0.037 nan 8.280 nan 0.000 0.483 298 I N 0.388 121.063 120.570 0.175 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 36.712 38.000 -0.128 0.000 1.057 298 I HN 0.383 nan 8.210 nan 0.000 0.431 299 G N 0.260 109.033 108.800 -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 -0.072 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.647 109.416 108.800 -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 2.461 47.530 45.100 -0.051 0.000 0.777 300 G HN 0.452 nan 8.290 nan 0.000 0.602 301 V N 1.965 121.881 119.914 0.004 0.000 2.214 301 V HA -0.230 3.884 4.120 -0.009 0.000 0.244 301 V C 2.782 178.908 176.094 0.054 0.000 1.045 301 V CA 1.755 64.115 62.300 0.100 0.000 0.993 301 V CB -0.891 31.041 31.823 0.182 0.000 0.633 301 V HN 0.343 nan 8.190 nan 0.000 0.449 302 I N 0.190 120.793 120.570 0.056 0.000 2.182 302 I HA -0.377 3.788 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 63.967 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 1.004 121.274 120.400 -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 0.462 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 0.328 4.878 4.556 -0.009 0.000 0.302 304 H C 1.265 176.505 175.328 -0.147 0.000 1.065 304 H CA 0.337 56.197 56.048 -0.314 0.000 1.140 304 H CB 0.212 29.482 29.762 -0.820 0.000 1.474 304 H HN 0.323 nan 8.280 nan 0.000 0.545 305 A N 2.168 124.972 122.820 -0.027 0.000 1.881 305 A HA -0.310 4.004 4.320 -0.009 0.000 0.219 305 A C 2.320 179.902 177.584 -0.003 0.000 1.215 305 A CA 1.923 53.974 52.037 0.024 0.000 0.648 305 A CB -0.304 18.677 19.000 -0.031 0.000 0.832 305 A HN 0.372 nan 8.150 nan 0.000 0.455 306 K N -0.675 119.711 120.400 -0.024 0.000 2.000 306 K HA -0.193 4.121 4.320 -0.009 0.000 0.218 306 K C 2.377 179.018 176.600 0.069 0.000 1.053 306 K CA 1.474 57.764 56.287 0.004 0.000 0.946 306 K CB -0.628 31.868 32.500 -0.006 0.000 0.723 306 K HN 0.475 nan 8.250 nan 0.000 0.446 307 A N 2.287 125.166 122.820 0.098 0.000 1.927 307 A HA -0.220 4.094 4.320 -0.009 0.000 0.220 307 A C 2.238 179.927 177.584 0.176 0.000 1.185 307 A CA 2.062 54.191 52.037 0.153 0.000 0.639 307 A CB -0.999 18.137 19.000 0.225 0.000 0.820 307 A HN 0.394 nan 8.150 nan 0.000 0.451 308 I N 0.405 121.096 120.570 0.202 0.000 2.099 308 I HA -0.297 3.867 4.170 -0.009 0.000 0.239 308 I C 1.949 178.208 176.117 0.237 0.000 1.066 308 I CA 2.123 63.571 61.300 0.246 0.000 1.324 308 I CB -1.569 36.626 38.000 0.324 0.000 1.037 308 I HN 0.498 nan 8.210 nan 0.000 0.401 309 N N 2.646 121.475 118.700 0.214 0.000 2.588 309 N HA -0.109 4.625 4.740 -0.009 0.000 0.190 309 N C 1.516 177.167 175.510 0.234 0.000 1.094 309 N CA 1.341 54.513 53.050 0.203 0.000 0.921 309 N CB -0.608 37.893 38.487 0.024 0.000 0.959 309 N HN 0.479 nan 8.380 nan 0.000 0.448 310 A N 0.098 123.048 122.820 0.218 0.000 2.016 310 A HA 0.160 4.474 4.320 -0.009 0.000 0.217 310 A C 2.129 179.888 177.584 0.293 0.000 1.162 310 A CA 0.432 52.623 52.037 0.258 0.000 0.662 310 A CB -0.299 18.824 19.000 0.205 0.000 0.812 310 A HN 0.328 nan 8.150 nan 0.000 0.450 311 L N -1.641 119.678 121.223 0.160 0.000 2.221 311 L HA 0.138 4.472 4.340 -0.009 0.000 0.202 311 L C 1.855 178.773 176.870 0.080 0.000 1.074 311 L CA 1.152 56.004 54.840 0.019 0.000 0.795 311 L CB -0.111 41.885 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.244 122.655 122.820 0.131 0.000 2.965 312 A HA 0.323 4.637 4.320 -0.009 0.000 0.304 312 A C -0.324 177.343 177.584 0.137 0.000 1.214 312 A CA -0.118 51.987 52.037 0.114 0.000 0.977 312 A CB -0.279 18.800 19.000 0.132 0.000 1.127 312 A HN 0.402 nan 8.150 nan 0.000 0.572 313 N N 0.290 119.054 118.700 0.107 0.000 2.968 313 N HA 0.176 4.911 4.740 -0.009 0.000 0.192 313 N C -3.461 172.077 175.510 0.047 0.000 1.357 313 N CA -0.318 52.719 53.050 -0.022 0.000 1.069 313 N CB 1.239 39.603 38.487 -0.204 0.000 1.596 313 N HN 0.207 nan 8.380 nan 0.000 0.588 314 P HA 0.359 nan 4.420 nan 0.000 0.314 314 P C -0.476 176.891 177.300 0.113 0.000 1.306 314 P CA 0.157 63.351 63.100 0.157 0.000 0.782 314 P CB 0.228 32.026 31.700 0.163 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 -2.469 66.424 68.868 0.042 0.000 2.274 315 T HN 0.580 nan 8.240 nan 0.000 0.391 316 T N 3.577 118.224 114.554 0.156 0.000 2.575 316 T HA -0.448 3.896 4.350 -0.009 0.000 0.228 316 T C 1.711 176.525 174.700 0.189 0.000 1.332 316 T CA 2.771 64.979 62.100 0.180 0.000 1.074 316 T CB -1.139 67.772 68.868 0.072 0.000 0.806 316 T HN 0.997 nan 8.240 nan 0.000 0.475 317 N N -0.105 118.654 118.700 0.098 0.000 2.069 317 N HA -0.222 4.512 4.740 -0.009 0.000 0.196 317 N C 2.024 177.580 175.510 0.076 0.000 1.024 317 N CA 1.693 54.786 53.050 0.073 0.000 0.869 317 N CB -0.351 38.159 38.487 0.038 0.000 1.035 317 N HN 0.343 nan 8.380 nan 0.000 0.434 318 S N -0.731 114.994 115.700 0.041 0.000 2.406 318 S HA -0.265 4.199 4.470 -0.009 0.000 0.242 318 S C 1.396 175.887 174.600 -0.182 0.000 1.079 318 S CA 1.814 59.950 58.200 -0.108 0.000 1.133 318 S CB -0.619 62.441 63.200 -0.233 0.000 1.005 318 S HN 0.553 nan 8.310 nan 0.000 0.443 319 Y N 1.065 121.402 120.300 0.062 0.000 2.583 319 Y HA 0.183 4.727 4.550 -0.010 0.000 0.293 319 Y C 2.117 178.047 175.900 0.050 0.000 1.157 319 Y CA 0.478 58.609 58.100 0.051 0.000 1.315 319 Y CB -0.031 38.445 38.460 0.028 0.000 1.021 319 Y HN 0.236 nan 8.280 nan 0.000 0.536 320 K N 0.418 120.909 120.400 0.153 0.000 2.459 320 K HA -0.024 4.291 4.320 -0.009 0.000 0.193 320 K C 1.856 178.529 176.600 0.122 0.000 1.030 320 K CA 0.546 56.901 56.287 0.114 0.000 1.026 320 K CB 0.126 32.674 32.500 0.080 0.000 0.809 320 K HN 0.478 nan 8.250 nan 0.000 0.504 321 R N -0.065 120.504 120.500 0.114 0.000 2.167 321 R HA 0.095 4.429 4.340 -0.009 0.000 0.201 321 R C 1.176 177.550 176.300 0.122 0.000 1.024 321 R CA 0.193 56.366 56.100 0.123 0.000 1.053 321 R CB -0.334 30.032 30.300 0.109 0.000 0.987 321 R HN -0.056 nan 8.270 nan 0.000 0.493 322 L N 2.695 123.980 121.223 0.103 0.000 2.855 322 L HA 0.216 4.550 4.340 -0.009 0.000 0.245 322 L C -0.463 176.496 176.870 0.148 0.000 1.276 322 L CA -0.242 54.667 54.840 0.115 0.000 1.118 322 L CB 0.914 43.005 42.059 0.054 0.000 1.444 322 L HN 0.010 nan 8.230 nan 0.000 0.440 323 V N 0.899 120.896 119.914 0.139 0.000 2.546 323 V HA 0.227 4.342 4.120 -0.009 0.000 0.284 323 V C -1.775 174.397 176.094 0.129 0.000 1.050 323 V CA -1.661 60.714 62.300 0.125 0.000 0.981 323 V CB 1.327 33.224 31.823 0.123 0.000 0.990 323 V HN 0.158 nan 8.190 nan 0.000 0.474 324 P HA 0.074 nan 4.420 nan 0.000 0.256 324 P C 0.372 177.767 177.300 0.157 0.000 1.173 324 P CA 0.709 63.879 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 2.153 111.083 108.800 0.217 0.000 3.157 325 G HA2 0.388 4.342 3.960 -0.009 0.000 0.206 325 G HA3 0.388 4.342 3.960 -0.009 0.000 0.206 325 G C -0.006 175.245 174.900 0.586 0.000 1.903 325 G CA 0.320 45.652 45.100 0.387 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.307 116.040 120.300 0.079 0.000 3.153 326 Y HA 0.203 4.748 4.550 -0.010 0.000 0.359 326 Y C 1.404 177.357 175.900 0.088 0.000 0.935 326 Y CA 0.559 58.711 58.100 0.086 0.000 0.896 326 Y CB -0.237 38.271 38.460 0.080 0.000 1.311 326 Y HN 0.268 nan 8.280 nan 0.000 0.486 327 E N 2.763 122.627 120.200 -0.560 0.000 2.079 327 E HA 0.383 4.728 4.350 -0.009 0.000 0.191 327 E C 1.040 177.579 176.600 -0.102 0.000 0.961 327 E CA 0.968 57.040 56.400 -0.546 0.000 0.823 327 E CB -0.064 29.271 29.700 -0.609 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.718 126.554 122.820 0.028 0.000 2.492 328 A HA 0.184 4.498 4.320 -0.009 0.000 0.254 328 A C -2.140 175.511 177.584 0.111 0.000 1.091 328 A CA -0.823 51.278 52.037 0.106 0.000 0.768 328 A CB -0.134 18.959 19.000 0.155 0.000 1.028 328 A HN -0.022 nan 8.150 nan 0.000 0.498 329 P HA 0.229 nan 4.420 nan 0.000 0.245 329 P C 0.240 177.627 177.300 0.144 0.000 1.740 329 P CA -0.141 63.036 63.100 0.129 0.000 1.125 329 P CB 0.575 32.357 31.700 0.137 0.000 1.747 330 V N -0.369 119.610 119.914 0.109 0.000 3.432 330 V HA 0.286 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 -0.003 62.340 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 1.602 121.241 119.600 0.065 0.000 2.250 331 M HA 0.433 4.908 4.480 -0.009 0.000 0.344 331 M C -0.717 175.613 176.300 0.050 0.000 1.150 331 M CA -0.143 55.183 55.300 0.043 0.000 1.147 331 M CB 1.375 34.001 32.600 0.042 0.000 1.498 331 M HN 0.163 nan 8.290 nan 0.000 0.461 332 L N 2.851 124.089 121.223 0.025 0.000 2.417 332 L HA 0.562 4.897 4.340 -0.009 0.000 0.258 332 L C 0.118 177.004 176.870 0.026 0.000 1.088 332 L CA 0.080 54.949 54.840 0.047 0.000 0.975 332 L CB -0.044 42.029 42.059 0.023 0.000 1.341 332 L HN 0.842 nan 8.230 nan 0.000 0.431 333 A N 1.345 124.187 122.820 0.037 0.000 2.529 333 A HA 0.907 5.221 4.320 -0.009 0.000 0.296 333 A C -1.764 175.848 177.584 0.047 0.000 1.205 333 A CA -0.522 51.477 52.037 -0.063 0.000 0.671 333 A CB 1.362 20.250 19.000 -0.186 0.000 1.301 333 A HN 0.363 nan 8.150 nan 0.000 0.450 334 Y N -2.932 117.384 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.398 4.550 -0.009 0.000 0.347 334 Y C 0.467 176.437 175.900 0.117 0.000 1.019 334 Y CA -0.193 57.954 58.100 0.079 0.000 1.032 334 Y CB 1.847 40.361 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 4.873 4.470 -0.009 0.000 0.261 335 S C 0.830 175.558 174.600 0.212 0.000 1.057 335 S CA 0.663 59.007 58.200 0.239 0.000 1.012 335 S CB -0.279 62.975 63.200 0.091 0.000 0.919 335 S HN 1.984 nan 8.310 nan 0.000 0.429 336 A N 1.244 124.138 122.820 0.123 0.000 3.168 336 A HA -0.140 4.174 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 1.863 53.928 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 0.973 nan 8.150 nan 0.000 0.900 337 R N -3.328 117.211 120.500 0.064 0.000 4.837 337 R HA 0.203 4.538 4.340 -0.009 0.000 0.225 337 R C 0.252 176.584 176.300 0.053 0.000 0.896 337 R CA -0.108 56.024 56.100 0.054 0.000 0.587 337 R CB -0.630 29.699 30.300 0.049 0.000 2.075 337 R HN 0.802 nan 8.270 nan 0.000 0.355 338 N N 2.372 121.098 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.153 175.686 175.510 0.039 0.000 0.971 338 N CA 0.993 54.063 53.050 0.034 0.000 0.861 338 N CB 0.026 38.521 38.487 0.013 0.000 0.925 338 N HN 0.442 nan 8.380 nan 0.000 0.585 339 R N 0.785 121.310 120.500 0.042 0.000 3.564 339 R HA -0.071 4.264 4.340 -0.009 0.000 0.211 339 R C 1.115 177.443 176.300 0.048 0.000 0.862 339 R CA 1.301 57.426 56.100 0.043 0.000 1.169 339 R CB -1.027 29.292 30.300 0.033 0.000 0.784 339 R HN 0.398 nan 8.270 nan 0.000 0.444 340 S N -2.729 113.001 115.700 0.051 0.000 1.929 340 S HA -0.239 4.226 4.470 -0.009 0.000 0.234 340 S C 0.143 174.790 174.600 0.077 0.000 1.022 340 S CA 1.341 59.587 58.200 0.076 0.000 1.520 340 S CB -1.820 61.432 63.200 0.086 0.000 1.942 340 S HN 1.288 nan 8.310 nan 0.000 0.555 341 A N 1.864 124.723 122.820 0.065 0.000 2.410 341 A HA 0.584 4.899 4.320 -0.009 0.000 0.292 341 A C 1.171 178.813 177.584 0.096 0.000 1.232 341 A CA 0.811 52.887 52.037 0.066 0.000 0.893 341 A CB 0.119 19.148 19.000 0.050 0.000 1.131 341 A HN 1.365 nan 8.150 nan 0.000 0.530 342 S N 2.608 118.391 115.700 0.137 0.000 2.547 342 S HA 0.080 4.544 4.470 -0.009 0.000 0.235 342 S C 0.500 175.212 174.600 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 1.701 122.368 120.570 0.161 0.000 2.439 343 I HA 0.452 4.616 4.170 -0.009 0.000 0.285 343 I C -0.266 175.939 176.117 0.146 0.000 1.021 343 I CA -0.447 60.949 61.300 0.160 0.000 1.091 343 I CB 1.811 39.949 38.000 0.230 0.000 1.242 343 I HN 0.139 nan 8.210 nan 0.000 0.439 344 R N 7.378 127.926 120.500 0.081 0.000 2.437 344 R HA 0.535 4.869 4.340 -0.009 0.000 0.310 344 R C -0.626 175.688 176.300 0.023 0.000 0.955 344 R CA -0.629 55.510 56.100 0.065 0.000 0.851 344 R CB 1.300 31.619 30.300 0.032 0.000 1.161 344 R HN 0.580 nan 8.270 nan 0.000 0.446 345 I N 3.776 124.372 120.570 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 -3.253 58.029 61.300 -0.030 0.000 1.216 345 I CB 0.255 38.246 38.000 -0.016 0.000 1.415 345 I HN 0.459 nan 8.210 nan 0.000 0.480 346 P HA 0.011 nan 4.420 nan 0.000 0.270 346 P C 0.612 177.853 177.300 -0.098 0.000 1.223 346 P CA 0.018 63.062 63.100 -0.093 0.000 0.785 346 P CB 1.522 33.133 31.700 -0.147 0.000 0.923 347 V N 2.388 122.258 119.914 -0.073 0.000 4.170 347 V HA -0.097 4.018 4.120 -0.009 0.000 0.295 347 V C 1.158 177.198 176.094 -0.091 0.000 1.025 347 V CA 1.782 64.035 62.300 -0.079 0.000 1.092 347 V CB 0.097 31.888 31.823 -0.052 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.425 117.439 119.914 -0.082 0.000 4.732 348 V HA 0.772 4.886 4.120 -0.009 0.000 0.145 348 V C 1.036 177.086 176.094 -0.072 0.000 1.249 348 V CA 1.045 63.293 62.300 -0.086 0.000 1.164 348 V CB -0.547 31.219 31.823 -0.095 0.000 1.415 348 V HN 2.717 nan 8.190 nan 0.000 0.617 349 A N 0.801 123.583 122.820 -0.062 0.000 4.951 349 A HA -0.136 4.179 4.320 -0.009 0.000 0.255 349 A C 0.714 178.267 177.584 -0.052 0.000 2.318 349 A CA 0.844 52.850 52.037 -0.051 0.000 0.714 349 A CB -2.419 16.552 19.000 -0.048 0.000 1.005 349 A HN 2.164 nan 8.150 nan 0.000 0.316 350 S N 2.611 118.280 115.700 -0.052 0.000 2.555 350 S HA 0.384 4.848 4.470 -0.009 0.000 0.293 350 S C -0.885 173.678 174.600 -0.062 0.000 1.248 350 S CA -0.022 58.147 58.200 -0.052 0.000 1.096 350 S CB 0.585 63.752 63.200 -0.055 0.000 0.881 350 S HN 0.764 nan 8.310 nan 0.000 0.498 351 P HA -0.156 nan 4.420 nan 0.000 0.221 351 P C 1.204 178.467 177.300 -0.062 0.000 1.145 351 P CA 0.695 63.764 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 0.511 120.874 120.400 -0.062 0.000 2.144 352 K HA -0.124 4.190 4.320 -0.009 0.000 0.209 352 K C 1.178 177.714 176.600 -0.106 0.000 1.047 352 K CA 1.437 57.681 56.287 -0.071 0.000 0.927 352 K CB -0.578 31.884 32.500 -0.062 0.000 0.716 352 K HN 0.173 nan 8.250 nan 0.000 0.454 353 A N 1.428 124.175 122.820 -0.121 0.000 2.893 353 A HA 0.425 4.739 4.320 -0.009 0.000 0.333 353 A C -0.776 176.714 177.584 -0.156 0.000 1.152 353 A CA -0.667 51.267 52.037 -0.171 0.000 0.782 353 A CB 0.545 19.425 19.000 -0.200 0.000 1.108 353 A HN 0.055 nan 8.150 nan 0.000 0.469 354 R N 1.138 121.553 120.500 -0.141 0.000 2.514 354 R HA 0.826 5.160 4.340 -0.009 0.000 0.301 354 R C -0.236 175.975 176.300 -0.147 0.000 0.962 354 R CA -0.217 55.813 56.100 -0.117 0.000 0.882 354 R CB 0.761 31.021 30.300 -0.067 0.000 1.143 354 R HN 0.738 nan 8.270 nan 0.000 0.452 355 R N 3.044 123.441 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.897 4.340 -0.009 0.000 0.258 355 R C -1.067 175.138 176.300 -0.159 0.000 1.172 355 R CA -0.863 55.098 56.100 -0.232 0.000 1.003 355 R CB 0.621 30.715 30.300 -0.343 0.000 1.326 355 R HN 0.330 nan 8.270 nan 0.000 0.449 356 I N 1.040 121.496 120.570 -0.191 0.000 2.447 356 I HA 0.316 4.480 4.170 -0.009 0.000 0.287 356 I C -0.916 175.142 176.117 -0.098 0.000 1.023 356 I CA -0.456 60.796 61.300 -0.080 0.000 1.083 356 I CB 1.777 39.802 38.000 0.043 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.472 126.637 120.200 -0.059 0.000 2.114 357 E HA 0.389 4.734 4.350 -0.009 0.000 0.266 357 E C -1.149 175.471 176.600 0.033 0.000 0.896 357 E CA -0.487 55.967 56.400 0.090 0.000 0.750 357 E CB 1.779 31.558 29.700 0.130 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.755 124.678 119.914 0.014 0.000 2.311 358 V HA 0.543 4.657 4.120 -0.009 0.000 0.275 358 V C -1.103 174.831 176.094 -0.268 0.000 1.022 358 V CA -0.661 61.573 62.300 -0.111 0.000 0.830 358 V CB 0.556 32.304 31.823 -0.125 0.000 1.012 358 V HN 0.567 nan 8.190 nan 0.000 0.452 359 R N 6.557 126.912 120.500 -0.240 0.000 2.255 359 R HA 0.771 5.105 4.340 -0.009 0.000 0.326 359 R C -0.102 176.200 176.300 0.003 0.000 0.986 359 R CA -0.109 55.851 56.100 -0.233 0.000 0.847 359 R CB 0.734 30.672 30.300 -0.603 0.000 1.111 359 R HN 0.918 nan 8.270 nan 0.000 0.452 360 F N -2.451 117.553 119.950 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 -0.434 38.605 39.000 0.065 0.000 1.238 360 F HN 0.253 nan 8.300 nan 0.000 0.522 361 P HA 0.192 nan 4.420 nan 0.000 0.266 361 P C -1.237 176.133 177.300 0.116 0.000 1.195 361 P CA 0.765 63.946 63.100 0.135 0.000 0.768 361 P CB 0.645 32.339 31.700 -0.011 0.000 0.838 362 D N 1.853 122.303 120.400 0.084 0.000 2.619 362 D HA 0.290 4.925 4.640 -0.009 0.000 0.241 362 D C -2.152 174.185 176.300 0.061 0.000 1.087 362 D CA -2.449 51.601 54.000 0.082 0.000 0.851 362 D CB 0.619 41.469 40.800 0.084 0.000 1.474 362 D HN 0.074 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 0.041 0.000 1.138 363 P CA 1.149 64.305 63.100 0.094 0.000 0.787 363 P CB -0.099 31.795 31.700 0.323 0.000 0.752 364 A N -1.685 121.168 122.820 0.055 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 -0.004 0.000 1.259 364 A CA 0.191 52.256 52.037 0.045 0.000 0.870 364 A CB -0.265 18.782 19.000 0.079 0.000 0.927 364 A HN 0.271 nan 8.150 nan 0.000 0.497 365 A N 0.602 123.378 122.820 -0.072 0.000 2.330 365 A HA 0.580 4.894 4.320 -0.009 0.000 0.329 365 A C -0.565 176.907 177.584 -0.186 0.000 1.135 365 A CA -0.940 51.042 52.037 -0.092 0.000 0.817 365 A CB 0.417 19.356 19.000 -0.102 0.000 1.269 365 A HN 0.391 nan 8.150 nan 0.000 0.469 366 N N 2.174 120.792 118.700 -0.136 0.000 2.431 366 N HA 0.217 4.951 4.740 -0.009 0.000 0.265 366 N C -2.525 172.730 175.510 -0.425 0.000 1.184 366 N CA -1.865 51.053 53.050 -0.219 0.000 0.943 366 N CB 0.170 38.610 38.487 -0.078 0.000 1.080 366 N HN 0.184 nan 8.380 nan 0.000 0.477 367 P HA -0.225 nan 4.420 nan 0.000 0.218 367 P C 0.737 177.511 177.300 -0.877 0.000 1.150 367 P CA 1.489 63.887 63.100 -1.169 0.000 0.841 367 P CB -0.042 31.145 31.700 -0.855 0.000 0.784 368 Y N -0.687 119.430 120.300 -0.305 0.000 2.034 368 Y HA -0.229 4.315 4.550 -0.009 0.000 0.269 368 Y C 2.526 178.341 175.900 -0.142 0.000 1.125 368 Y CA 0.614 58.626 58.100 -0.146 0.000 1.097 368 Y CB -1.311 37.094 38.460 -0.090 0.000 0.978 368 Y HN -0.194 nan 8.280 nan 0.000 0.480 369 L N -0.601 120.653 121.223 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 0.029 0.000 1.072 369 L CA 1.527 56.408 54.840 0.069 0.000 0.758 369 L CB -1.293 40.774 42.059 0.015 0.000 0.889 369 L HN 0.548 nan 8.230 nan 0.000 0.433 370 C N 0.615 119.835 119.300 -0.132 0.000 2.359 370 C HA -0.280 4.174 4.460 -0.009 0.000 0.277 370 C C 2.758 177.719 174.990 -0.049 0.000 1.192 370 C CA 1.210 60.135 59.018 -0.154 0.000 1.759 370 C CB -1.137 26.374 27.740 -0.381 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.505 121.326 119.950 -0.216 0.000 2.043 371 F HA -0.179 4.342 4.527 -0.009 0.000 0.297 371 F C 2.748 178.488 175.800 -0.100 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 0.421 nan 8.300 nan 0.000 0.478 372 A N 0.719 123.651 122.820 0.186 0.000 1.859 372 A HA -0.329 3.985 4.320 -0.009 0.000 0.218 372 A C 2.366 180.126 177.584 0.294 0.000 1.242 372 A CA 2.648 54.814 52.037 0.215 0.000 0.661 372 A CB -1.587 17.486 19.000 0.122 0.000 0.842 372 A HN 0.401 nan 8.150 nan 0.000 0.455 373 A N -1.304 121.703 122.820 0.310 0.000 1.927 373 A HA -0.132 4.182 4.320 -0.009 0.000 0.220 373 A C 2.104 179.900 177.584 0.353 0.000 1.185 373 A CA 2.021 54.231 52.037 0.288 0.000 0.639 373 A CB -0.649 18.449 19.000 0.164 0.000 0.820 373 A HN 0.489 nan 8.150 nan 0.000 0.451 374 L N -0.423 121.016 121.223 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 2.008 57.109 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 0.512 nan 8.230 nan 0.000 0.433 375 L N -1.129 120.423 121.223 0.548 0.000 1.951 375 L HA -0.328 4.006 4.340 -0.009 0.000 0.222 375 L C 2.617 179.663 176.870 0.293 0.000 1.078 375 L CA 2.091 57.234 54.840 0.505 0.000 0.778 375 L CB -0.483 41.900 42.059 0.540 0.000 0.893 375 L HN 0.319 nan 8.230 nan 0.000 0.436 376 M N -0.466 119.293 119.600 0.266 0.000 2.146 376 M HA -0.299 4.176 4.480 -0.009 0.000 0.251 376 M C 2.246 178.705 176.300 0.264 0.000 1.083 376 M CA 2.301 57.707 55.300 0.176 0.000 1.076 376 M CB -1.570 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 -0.812 122.206 122.820 0.329 0.000 1.831 377 A HA 0.147 4.462 4.320 -0.009 0.000 0.213 377 A C 2.348 179.920 177.584 -0.021 0.000 1.223 377 A CA 1.753 53.917 52.037 0.212 0.000 0.604 377 A CB -1.630 17.426 19.000 0.094 0.000 0.878 377 A HN 0.475 nan 8.150 nan 0.000 0.450 378 G N 0.661 109.290 108.800 -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 1.379 175.834 174.900 -0.741 0.000 1.124 378 G CA 2.396 46.764 45.100 -1.220 0.000 0.747 378 G HN 1.039 nan 8.290 nan 0.000 0.644 379 L N -0.232 120.875 121.223 -0.194 0.000 2.162 379 L HA 0.286 4.620 4.340 -0.009 0.000 0.205 379 L C 1.983 178.929 176.870 0.126 0.000 1.086 379 L CA 2.142 57.050 54.840 0.113 0.000 0.778 379 L CB -1.300 40.932 42.059 0.288 0.000 0.928 379 L HN 0.252 nan 8.230 nan 0.000 0.446 380 D N 0.249 120.736 120.400 0.145 0.000 2.271 380 D HA -0.145 4.489 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 1.582 55.685 54.000 0.172 0.000 0.878 380 D CB -0.258 40.674 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 1.622 176.664 174.900 0.236 0.000 1.215 381 G CA 0.415 45.593 45.100 0.131 0.000 0.805 381 G HN 0.276 nan 8.290 nan 0.000 0.537 382 I N 0.824 121.521 120.570 0.211 0.000 2.147 382 I HA -0.182 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 1.480 62.895 61.300 0.192 0.000 1.320 382 I CB -0.432 37.687 38.000 0.198 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.118 121.575 120.400 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 0.446 56.776 56.287 0.073 0.000 1.019 383 K CB -0.748 31.824 32.500 0.120 0.000 1.182 383 K HN 0.455 nan 8.250 nan 0.000 0.677 384 N N 2.333 121.090 118.700 0.094 0.000 2.381 384 N HA -0.097 4.637 4.740 -0.009 0.000 0.288 384 N C 0.235 175.838 175.510 0.154 0.000 1.346 384 N CA 0.376 53.484 53.050 0.097 0.000 0.970 384 N CB 0.010 38.550 38.487 0.088 0.000 1.351 384 N HN 0.450 nan 8.380 nan 0.000 0.488 385 K N 1.771 122.277 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.086 177.007 176.600 0.535 0.000 1.071 385 K CA 1.303 57.823 56.287 0.387 0.000 0.377 385 K CB -1.056 31.587 32.500 0.238 0.000 0.613 385 K HN 0.540 nan 8.250 nan 0.000 0.922 386 I N 0.949 121.671 120.570 0.252 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.872 175.215 176.117 -0.049 0.000 1.852 386 I CA 1.652 63.010 61.300 0.097 0.000 2.037 386 I CB -0.235 37.821 38.000 0.094 0.000 3.778 386 I HN 0.743 nan 8.210 nan 0.000 0.169 387 H N 8.862 127.830 119.070 -0.170 0.000 3.096 387 H HA 0.357 4.908 4.556 -0.009 0.000 0.335 387 H C -2.148 173.097 175.328 -0.138 0.000 0.990 387 H CA -1.299 54.587 56.048 -0.270 0.000 1.393 387 H CB 1.929 31.531 29.762 -0.267 0.000 1.742 387 H HN 0.388 nan 8.280 nan 0.000 0.501 388 P HA -0.262 nan 4.420 nan 0.000 0.221 388 P C 0.887 177.971 177.300 -0.360 0.000 1.107 388 P CA 2.600 65.490 63.100 -0.349 0.000 0.986 388 P CB 0.068 31.556 31.700 -0.353 0.000 0.774 389 G N -1.316 106.994 108.800 -0.817 0.000 2.464 389 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.216 389 G C -0.886 173.945 174.900 -0.114 0.000 1.186 389 G CA 0.012 44.947 45.100 -0.274 0.000 1.010 389 G HN 0.418 nan 8.290 nan 0.000 0.585 390 E N 2.447 122.556 120.200 -0.151 0.000 2.280 390 E HA 0.635 4.979 4.350 -0.009 0.000 0.264 390 E C -1.627 174.581 176.600 -0.654 0.000 1.064 390 E CA -1.144 55.095 56.400 -0.268 0.000 0.900 390 E CB 1.055 30.628 29.700 -0.212 0.000 1.123 390 E HN 0.481 nan 8.360 nan 0.000 0.418 391 P HA 0.052 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 -0.425 62.035 63.100 -1.066 0.000 0.795 391 P CB 0.819 32.165 31.700 -0.589 0.000 1.101 392 M N 0.644 120.030 119.600 -0.356 0.000 2.214 392 M HA -0.078 4.397 4.480 -0.009 0.000 0.257 392 M C 0.450 176.675 176.300 -0.125 0.000 1.125 392 M CA 1.922 57.107 55.300 -0.192 0.000 1.099 392 M CB -2.091 30.435 32.600 -0.123 0.000 1.209 392 M HN 0.425 nan 8.290 nan 0.000 0.448 393 D N -0.593 119.767 120.400 -0.067 0.000 2.978 393 D HA -0.175 4.460 4.640 -0.009 0.000 0.205 393 D C -0.403 175.862 176.300 -0.058 0.000 1.093 393 D CA 0.997 54.976 54.000 -0.035 0.000 1.006 393 D CB -1.030 39.758 40.800 -0.021 0.000 1.116 393 D HN 0.406 nan 8.370 nan 0.000 0.419 394 K N 0.418 120.770 120.400 -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 2.653 121.300 118.700 -0.089 0.000 2.357 395 N HA -0.106 4.628 4.740 -0.009 0.000 0.257 395 N C 1.376 176.899 175.510 0.023 0.000 1.250 395 N CA 0.094 53.146 53.050 0.003 0.000 0.862 395 N CB 0.443 38.990 38.487 0.100 0.000 1.066 395 N HN 0.602 nan 8.380 nan 0.000 0.468 396 L N 5.822 127.096 121.223 0.084 0.000 2.645 396 L HA -0.448 3.886 4.340 -0.009 0.000 0.241 396 L C 1.431 178.390 176.870 0.149 0.000 2.000 396 L CA 2.603 57.513 54.840 0.115 0.000 0.772 396 L CB -1.265 40.892 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.730 121.055 120.300 0.041 0.000 3.091 397 Y HA -0.290 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.580 175.329 175.900 0.015 0.000 1.070 397 Y CA 0.396 58.513 58.100 0.029 0.000 1.389 397 Y CB -1.645 36.839 38.460 0.040 0.000 1.135 397 Y HN 0.434 nan 8.280 nan 0.000 0.684 398 D N 2.732 123.233 120.400 0.168 0.000 2.392 398 D HA 0.190 4.824 4.640 -0.009 0.000 0.228 398 D C 0.360 176.703 176.300 0.072 0.000 1.074 398 D CA -0.344 53.713 54.000 0.095 0.000 0.838 398 D CB 1.431 42.234 40.800 0.004 0.000 1.067 398 D HN 0.491 nan 8.370 nan 0.000 0.511 399 L N 4.396 125.666 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.583 175.312 176.870 0.041 0.000 1.050 399 L CA 0.139 55.008 54.840 0.050 0.000 0.670 399 L CB -0.835 41.243 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 3.265 66.389 63.100 0.040 0.000 1.072 400 P CB -1.482 30.234 31.700 0.027 0.000 0.706 401 P HA -0.124 nan 4.420 nan 0.000 0.206 401 P C 0.698 178.004 177.300 0.011 0.000 1.085 401 P CA 0.793 63.899 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 -0.031 120.174 120.200 0.008 0.000 2.405 402 E HA -0.318 4.026 4.350 -0.009 0.000 0.240 402 E C -0.197 176.403 176.600 -0.001 0.000 1.269 402 E CA 1.000 57.403 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 0.352 nan 8.360 nan 0.000 0.393 403 E N -4.550 115.649 120.200 -0.003 0.000 3.760 403 E HA -0.377 3.967 4.350 -0.009 0.000 0.317 403 E C 1.076 177.671 176.600 -0.008 0.000 0.730 403 E CA 1.515 57.910 56.400 -0.008 0.000 1.106 403 E CB -1.966 27.726 29.700 -0.013 0.000 1.574 403 E HN 0.586 nan 8.360 nan 0.000 0.451 404 A N 1.388 124.207 122.820 -0.001 0.000 1.978 404 A HA -0.242 4.073 4.320 -0.009 0.000 0.220 404 A C 2.169 179.758 177.584 0.009 0.000 1.170 404 A CA 2.473 54.513 52.037 0.005 0.000 0.636 404 A CB -0.529 18.485 19.000 0.023 0.000 0.810 404 A HN 0.489 nan 8.150 nan 0.000 0.448 405 K N -0.076 120.329 120.400 0.008 0.000 2.097 405 K HA -0.099 4.215 4.320 -0.009 0.000 0.205 405 K C 1.838 178.436 176.600 -0.003 0.000 1.050 405 K CA 1.448 57.738 56.287 0.005 0.000 0.938 405 K CB -0.265 32.237 32.500 0.003 0.000 0.718 405 K HN 0.432 nan 8.250 nan 0.000 0.442 406 E N 1.188 121.384 120.200 -0.007 0.000 2.072 406 E HA -0.139 4.205 4.350 -0.009 0.000 0.191 406 E C 0.551 177.141 176.600 -0.017 0.000 0.985 406 E CA 0.255 56.647 56.400 -0.013 0.000 0.801 406 E CB 0.003 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 3.158 123.718 120.570 -0.017 0.000 2.989 407 I HA -0.102 4.062 4.170 -0.009 0.000 0.311 407 I C -2.053 174.052 176.117 -0.019 0.000 1.221 407 I CA -0.990 60.298 61.300 -0.021 0.000 1.449 407 I CB 0.063 38.054 38.000 -0.015 0.000 1.325 407 I HN -0.042 nan 8.210 nan 0.000 0.557 408 P HA 0.052 nan 4.420 nan 0.000 0.263 408 P C -0.858 176.430 177.300 -0.021 0.000 1.195 408 P CA 0.132 63.215 63.100 -0.028 0.000 0.762 408 P CB 0.398 32.077 31.700 -0.034 0.000 0.799 409 Q N 1.549 121.334 119.800 -0.025 0.000 2.348 409 Q HA 0.236 4.570 4.340 -0.009 0.000 0.271 409 Q C 0.315 176.284 176.000 -0.052 0.000 1.067 409 Q CA -0.929 54.860 55.803 -0.024 0.000 0.839 409 Q CB 2.046 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 1.800 121.675 119.914 -0.066 0.000 3.488 410 V HA -0.067 4.047 4.120 -0.009 0.000 0.286 410 V C 0.816 176.845 176.094 -0.108 0.000 1.206 410 V CA 1.563 63.766 62.300 -0.162 0.000 1.238 410 V CB -1.728 29.969 31.823 -0.211 0.000 1.004 410 V HN 0.941 nan 8.190 nan 0.000 0.445 411 A N -0.339 122.448 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.204 178.794 177.584 0.009 0.000 1.413 411 A CA 0.648 52.669 52.037 -0.027 0.000 0.866 411 A CB -2.272 16.715 19.000 -0.021 0.000 1.032 411 A HN 1.610 nan 8.150 nan 0.000 0.642 412 G N -0.701 108.130 108.800 0.052 0.000 2.115 412 G HA2 0.476 4.430 3.960 -0.009 0.000 0.244 412 G HA3 0.476 4.430 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 46.282 45.100 0.116 0.000 0.893 412 G HN 2.103 nan 8.290 nan 0.000 0.443 413 S N 1.418 116.646 115.700 -0.786 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.955 174.967 174.600 -0.980 0.000 0.417 413 S CA 0.032 57.652 58.200 -0.966 0.000 1.418 413 S CB -1.563 61.429 63.200 -0.347 0.000 0.841 413 S HN 1.054 nan 8.310 nan 0.000 1.109 414 L N 1.835 122.323 121.223 -1.224 0.000 2.199 414 L HA -0.406 3.928 4.340 -0.009 0.000 0.248 414 L C 2.577 179.317 176.870 -0.217 0.000 1.116 414 L CA 2.874 57.457 54.840 -0.428 0.000 0.843 414 L CB -0.508 41.529 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 1.830 178.376 176.600 -0.089 0.000 1.087 415 E CA 2.585 58.929 56.400 -0.093 0.000 0.964 415 E CB -0.426 29.222 29.700 -0.086 0.000 0.827 415 E HN 0.623 nan 8.360 nan 0.000 0.476 416 E N -0.316 119.806 120.200 -0.131 0.000 2.048 416 E HA -0.315 4.030 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 1.806 58.143 56.400 -0.105 0.000 0.825 416 E CB -0.444 29.173 29.700 -0.139 0.000 0.756 416 E HN 0.431 nan 8.360 nan 0.000 0.454 417 A N 1.273 124.039 122.820 -0.091 0.000 1.883 417 A HA -0.202 4.112 4.320 -0.009 0.000 0.217 417 A C 2.325 179.940 177.584 0.053 0.000 1.186 417 A CA 1.500 53.546 52.037 0.015 0.000 0.624 417 A CB -0.864 18.200 19.000 0.107 0.000 0.822 417 A HN 0.423 nan 8.150 nan 0.000 0.444 418 L N -0.569 120.675 121.223 0.035 0.000 1.997 418 L HA -0.310 4.025 4.340 -0.009 0.000 0.216 418 L C 2.383 179.280 176.870 0.045 0.000 1.074 418 L CA 2.538 57.410 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 0.495 nan 8.230 nan 0.000 0.434 419 N N -0.238 118.473 118.700 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 1.999 55.058 53.050 0.016 0.000 0.864 419 N CB -0.481 38.004 38.487 -0.005 0.000 1.063 419 N HN 0.400 nan 8.380 nan 0.000 0.428 420 A N 1.174 124.014 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.220 179.850 177.584 0.078 0.000 1.464 420 A CA 2.298 54.367 52.037 0.052 0.000 0.717 420 A CB -1.460 17.573 19.000 0.056 0.000 0.848 420 A HN 0.439 nan 8.150 nan 0.000 0.477 421 L N -0.832 120.443 121.223 0.086 0.000 2.051 421 L HA -0.291 4.043 4.340 -0.009 0.000 0.214 421 L C 2.325 179.226 176.870 0.051 0.000 1.076 421 L CA 2.640 57.527 54.840 0.078 0.000 0.758 421 L CB -0.477 41.627 42.059 0.074 0.000 0.890 421 L HN 0.634 nan 8.230 nan 0.000 0.433 422 D N -0.663 119.767 120.400 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 1.562 55.584 54.000 0.037 0.000 0.846 422 D CB 0.114 40.933 40.800 0.031 0.000 0.941 422 D HN 0.252 nan 8.370 nan 0.000 0.456 423 L N 0.217 121.469 121.223 0.050 0.000 2.145 423 L HA 0.072 4.406 4.340 -0.009 0.000 0.201 423 L C 2.081 179.005 176.870 0.089 0.000 1.075 423 L CA 1.031 55.905 54.840 0.058 0.000 0.773 423 L CB -0.894 41.196 42.059 0.052 0.000 0.936 423 L HN -0.029 nan 8.230 nan 0.000 0.451 424 D N -0.294 120.186 120.400 0.132 0.000 2.221 424 D HA -0.170 4.464 4.640 -0.009 0.000 0.204 424 D C 1.740 178.155 176.300 0.190 0.000 0.982 424 D CA 0.289 54.433 54.000 0.240 0.000 0.857 424 D CB 0.201 41.217 40.800 0.359 0.000 0.934 424 D HN 0.022 nan 8.370 nan 0.000 0.475 425 R N 0.650 121.173 120.500 0.037 0.000 2.373 425 R HA -0.296 4.038 4.340 -0.009 0.000 0.175 425 R C 1.741 177.935 176.300 -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 28.732 30.300 -0.021 0.000 0.628 425 R HN 0.303 nan 8.270 nan 0.000 0.234 426 E N -0.217 119.963 120.200 -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 58.574 56.400 -0.006 0.000 0.975 426 E CB -1.118 28.651 29.700 0.116 0.000 0.901 426 E HN 0.611 nan 8.360 nan 0.000 0.537 427 F N 0.088 119.959 119.950 -0.133 0.000 2.304 427 F HA -0.214 4.307 4.527 -0.010 0.000 0.301 427 F C 1.864 177.569 175.800 -0.159 0.000 1.052 427 F CA 0.815 58.704 58.000 -0.185 0.000 1.389 427 F CB -0.243 38.489 39.000 -0.447 0.000 1.081 427 F HN 0.026 nan 8.300 nan 0.000 0.538 428 L N 0.917 121.378 121.223 -1.270 0.000 2.062 428 L HA 0.038 4.373 4.340 -0.009 0.000 0.202 428 L C 2.573 179.301 176.870 -0.237 0.000 1.079 428 L CA 1.437 55.733 54.840 -0.906 0.000 0.755 428 L CB -1.598 39.745 42.059 -1.194 0.000 0.913 428 L HN 0.121 nan 8.230 nan 0.000 0.445 429 K N -0.017 120.261 120.400 -0.205 0.000 2.242 429 K HA -0.146 4.168 4.320 -0.009 0.000 0.206 429 K C 0.681 177.256 176.600 -0.042 0.000 1.045 429 K CA 0.955 57.210 56.287 -0.054 0.000 0.930 429 K CB -0.197 32.264 32.500 -0.065 0.000 0.726 429 K HN 0.335 nan 8.250 nan 0.000 0.462 430 A N -0.063 122.705 122.820 -0.086 0.000 2.438 430 A HA 0.421 4.735 4.320 -0.009 0.000 0.280 430 A C 0.989 178.512 177.584 -0.102 0.000 1.160 430 A CA 0.481 52.493 52.037 -0.041 0.000 0.821 430 A CB -0.220 18.773 19.000 -0.012 0.000 1.101 430 A HN 0.512 nan 8.150 nan 0.000 0.515 431 G N 1.263 110.102 108.800 0.065 0.000 2.391 431 G HA2 0.216 4.171 3.960 -0.009 0.000 0.204 431 G HA3 0.216 4.171 3.960 -0.009 0.000 0.204 431 G C 1.415 176.381 174.900 0.110 0.000 1.012 431 G CA 0.854 46.079 45.100 0.208 0.000 0.651 431 G HN 2.555 nan 8.290 nan 0.000 0.494 432 G N -1.387 107.416 108.800 0.006 0.000 2.253 432 G HA2 0.093 4.048 3.960 -0.009 0.000 0.209 432 G HA3 0.093 4.048 3.960 -0.009 0.000 0.209 432 G C 1.079 175.934 174.900 -0.075 0.000 0.997 432 G CA 1.151 46.247 45.100 -0.006 0.000 0.640 432 G HN 2.068 nan 8.290 nan 0.000 0.496 433 V N 1.657 121.493 119.914 -0.131 0.000 2.415 433 V HA 0.537 4.651 4.120 -0.009 0.000 0.252 433 V C -0.146 175.787 176.094 -0.269 0.000 1.043 433 V CA 0.733 62.861 62.300 -0.286 0.000 1.149 433 V CB -1.668 29.986 31.823 -0.281 0.000 1.143 433 V HN 1.084 nan 8.190 nan 0.000 0.478 434 F N 2.817 122.695 119.950 -0.121 0.000 2.164 434 F HA -0.092 4.429 4.527 -0.010 0.000 0.530 434 F C 0.307 176.052 175.800 -0.093 0.000 1.300 434 F CA 0.294 58.218 58.000 -0.127 0.000 1.698 434 F CB -1.317 37.562 39.000 -0.202 0.000 2.723 434 F HN 0.521 nan 8.300 nan 0.000 0.722 435 T N 2.738 117.371 114.554 0.131 0.000 2.874 435 T HA 0.243 4.587 4.350 -0.009 0.000 0.281 435 T C 1.011 175.767 174.700 0.093 0.000 0.994 435 T CA -0.499 61.652 62.100 0.084 0.000 1.015 435 T CB 1.347 70.253 68.868 0.063 0.000 1.028 435 T HN 0.451 nan 8.240 nan 0.000 0.523 436 D N 0.727 121.163 120.400 0.060 0.000 2.087 436 D HA -0.118 4.516 4.640 -0.009 0.000 0.192 436 D C 2.040 178.376 176.300 0.060 0.000 0.993 436 D CA 1.174 55.202 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 0.919 121.158 120.200 0.065 0.000 2.081 437 E HA -0.322 4.023 4.350 -0.009 0.000 0.235 437 E C 2.044 178.697 176.600 0.089 0.000 1.043 437 E CA 1.384 57.826 56.400 0.069 0.000 0.924 437 E CB -1.051 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 1.981 124.865 122.820 0.106 0.000 1.883 438 A HA -0.329 3.985 4.320 -0.009 0.000 0.232 438 A C 2.320 180.014 177.584 0.182 0.000 1.671 438 A CA 2.818 54.946 52.037 0.152 0.000 0.748 438 A CB -1.204 17.916 19.000 0.201 0.000 0.850 438 A HN 0.355 nan 8.150 nan 0.000 0.488 439 I N -0.314 120.346 120.570 0.150 0.000 2.068 439 I HA -0.301 3.863 4.170 -0.009 0.000 0.238 439 I C 2.188 178.379 176.117 0.124 0.000 1.046 439 I CA 2.436 63.779 61.300 0.071 0.000 1.306 439 I CB -1.687 36.303 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 4.443 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 1.901 55.943 54.000 0.070 0.000 0.860 440 D CB -0.590 40.240 40.800 0.050 0.000 1.016 440 D HN 0.337 nan 8.370 nan 0.000 0.452 441 A N 0.338 123.200 122.820 0.070 0.000 1.906 441 A HA -0.336 3.978 4.320 -0.009 0.000 0.222 441 A C 2.241 179.866 177.584 0.068 0.000 1.282 441 A CA 2.556 54.622 52.037 0.049 0.000 0.675 441 A CB -1.619 17.407 19.000 0.044 0.000 0.838 441 A HN 0.473 nan 8.150 nan 0.000 0.469 442 Y N 0.650 120.961 120.300 0.019 0.000 1.974 442 Y HA -0.335 4.210 4.550 -0.009 0.000 0.255 442 Y C 2.245 178.155 175.900 0.016 0.000 1.125 442 Y CA 2.193 60.309 58.100 0.026 0.000 1.085 442 Y CB -0.390 38.094 38.460 0.041 0.000 0.957 442 Y HN 0.341 nan 8.280 nan 0.000 0.484 443 I N 0.633 121.255 120.570 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 63.413 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 0.439 123.224 122.820 -0.059 0.000 2.001 444 A HA -0.266 4.048 4.320 -0.009 0.000 0.224 444 A C 2.392 179.923 177.584 -0.088 0.000 1.203 444 A CA 2.284 54.289 52.037 -0.054 0.000 0.667 444 A CB -0.971 18.014 19.000 -0.026 0.000 0.823 444 A HN 0.515 nan 8.150 nan 0.000 0.473 445 L N -1.805 119.333 121.223 -0.142 0.000 2.004 445 L HA -0.127 4.208 4.340 -0.009 0.000 0.205 445 L C 2.795 179.561 176.870 -0.173 0.000 1.089 445 L CA 1.061 55.808 54.840 -0.155 0.000 0.756 445 L CB -0.459 41.488 42.059 -0.188 0.000 0.900 445 L HN 0.264 nan 8.230 nan 0.000 0.440 446 R N 0.065 120.392 120.500 -0.289 0.000 2.153 446 R HA -0.244 4.090 4.340 -0.009 0.000 0.252 446 R C 2.047 178.276 176.300 -0.119 0.000 1.158 446 R CA 1.212 57.180 56.100 -0.220 0.000 0.975 446 R CB -1.310 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 1.307 121.738 120.500 -0.114 0.000 2.113 447 R HA -0.130 4.205 4.340 -0.009 0.000 0.231 447 R C 2.109 178.378 176.300 -0.052 0.000 1.129 447 R CA 2.032 58.092 56.100 -0.066 0.000 0.915 447 R CB -0.753 29.516 30.300 -0.053 0.000 0.837 447 R HN 0.483 nan 8.270 nan 0.000 0.430 448 E N 0.175 120.345 120.200 -0.051 0.000 2.082 448 E HA -0.302 4.043 4.350 -0.009 0.000 0.215 448 E C 1.860 178.441 176.600 -0.031 0.000 1.048 448 E CA 2.231 58.609 56.400 -0.036 0.000 0.869 448 E CB -0.306 29.373 29.700 -0.035 0.000 0.773 448 E HN 0.549 nan 8.360 nan 0.000 0.466 449 E N 0.776 120.954 120.200 -0.036 0.000 2.048 449 E HA -0.291 4.054 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 1.635 58.020 56.400 -0.025 0.000 0.825 449 E CB -0.403 29.282 29.700 -0.025 0.000 0.756 449 E HN 0.303 nan 8.360 nan 0.000 0.454 450 D N 1.110 121.496 120.400 -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 1.980 55.969 54.000 -0.018 0.000 0.860 450 D CB -0.051 40.734 40.800 -0.026 0.000 0.931 450 D HN 0.084 nan 8.370 nan 0.000 0.448 451 D N -0.738 119.650 120.400 -0.020 0.000 2.077 451 D HA -0.149 4.486 4.640 -0.009 0.000 0.197 451 D C 2.053 178.347 176.300 -0.011 0.000 0.983 451 D CA 1.216 55.206 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 1.032 121.526 120.500 -0.010 0.000 2.159 452 R HA -0.201 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 1.703 57.799 56.100 -0.006 0.000 0.961 452 R CB -0.915 29.382 30.300 -0.006 0.000 0.877 452 R HN 0.103 nan 8.270 nan 0.000 0.444 453 V N 1.053 120.962 119.914 -0.008 0.000 2.261 453 V HA -0.300 3.815 4.120 -0.009 0.000 0.246 453 V C 2.454 178.549 176.094 0.002 0.000 1.047 453 V CA 2.539 64.836 62.300 -0.004 0.000 1.015 453 V CB -0.633 31.189 31.823 -0.002 0.000 0.642 453 V HN 0.576 nan 8.190 nan 0.000 0.446 454 R N 0.182 120.680 120.500 -0.003 0.000 2.119 454 R HA 0.008 4.342 4.340 -0.009 0.000 0.222 454 R C 1.928 178.226 176.300 -0.003 0.000 1.088 454 R CA 1.365 57.462 56.100 -0.004 0.000 0.984 454 R CB -0.926 29.365 30.300 -0.015 0.000 0.884 454 R HN 0.365 nan 8.270 nan 0.000 0.447 455 M N 1.114 120.712 119.600 -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 1.245 56.546 55.300 0.000 0.000 1.105 455 M CB -0.193 32.407 32.600 0.001 0.000 1.385 455 M HN 0.031 nan 8.290 nan 0.000 0.417 456 T N 3.193 117.754 114.554 0.012 0.000 2.752 456 T HA 0.220 4.565 4.350 -0.009 0.000 0.295 456 T C -2.213 172.505 174.700 0.029 0.000 0.923 456 T CA -1.126 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 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.111 nan 4.420 nan 0.000 0.271 457 P C -0.659 176.682 177.300 0.069 0.000 1.216 457 P CA -0.289 62.820 63.100 0.016 0.000 0.776 457 P CB 0.457 32.139 31.700 -0.031 0.000 0.881 458 H N 3.950 122.986 119.070 -0.057 0.000 2.527 458 H HA 0.192 4.743 4.556 -0.009 0.000 0.321 458 H C -1.336 173.996 175.328 0.006 0.000 1.087 458 H CA -1.913 54.121 56.048 -0.023 0.000 1.337 458 H CB 1.109 30.840 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 1.606 179.138 177.300 0.387 0.000 1.165 459 P CA 1.225 64.540 63.100 0.358 0.000 0.922 459 P CB 0.113 31.906 31.700 0.156 0.000 0.794 460 V N -0.114 120.088 119.914 0.480 0.000 2.282 460 V HA -0.298 3.816 4.120 -0.009 0.000 0.249 460 V C 2.386 178.482 176.094 0.003 0.000 1.057 460 V CA 2.121 64.488 62.300 0.112 0.000 1.032 460 V CB -1.305 30.439 31.823 -0.133 0.000 0.645 460 V HN 0.191 nan 8.190 nan 0.000 0.447 461 E N -0.735 119.421 120.200 -0.073 0.000 2.169 461 E HA -0.286 4.058 4.350 -0.009 0.000 0.202 461 E C 1.979 178.488 176.600 -0.151 0.000 1.016 461 E CA 2.050 58.365 56.400 -0.143 0.000 0.817 461 E CB -0.304 29.267 29.700 -0.214 0.000 0.736 461 E HN 0.681 nan 8.360 nan 0.000 0.462 462 F N 0.964 120.966 119.950 0.087 0.000 2.134 462 F HA -0.176 4.347 4.527 -0.008 0.000 0.299 462 F C 2.519 178.327 175.800 0.014 0.000 1.097 462 F CA 0.813 58.868 58.000 0.092 0.000 1.264 462 F CB -0.097 38.926 39.000 0.039 0.000 1.001 462 F HN -0.040 nan 8.300 nan 0.000 0.479 463 E N 0.792 121.078 120.200 0.144 0.000 2.045 463 E HA -0.269 4.076 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 2.229 58.642 56.400 0.022 0.000 0.860 463 E CB -0.724 28.968 29.700 -0.012 0.000 0.776 463 E HN 0.457 nan 8.360 nan 0.000 0.467 464 L N -2.012 119.082 121.223 -0.215 0.000 2.102 464 L HA -0.024 4.311 4.340 -0.009 0.000 0.202 464 L C 2.209 178.478 176.870 -1.003 0.000 1.076 464 L CA 1.337 55.823 54.840 -0.590 0.000 0.761 464 L CB -0.989 40.722 42.059 -0.581 0.000 0.921 464 L HN 0.023 nan 8.230 nan 0.000 0.444 465 Y N -0.856 119.467 120.300 0.038 0.000 2.523 465 Y HA -0.008 4.537 4.550 -0.009 0.000 0.279 465 Y C 2.444 178.407 175.900 0.104 0.000 1.139 465 Y CA -0.067 58.054 58.100 0.034 0.000 1.296 465 Y CB -0.770 37.666 38.460 -0.039 0.000 1.045 465 Y HN 0.146 nan 8.280 nan 0.000 0.538 466 Y N 0.587 120.948 120.300 0.102 0.000 2.026 466 Y HA -0.264 4.281 4.550 -0.008 0.000 0.253 466 Y C 1.818 177.792 175.900 0.123 0.000 1.098 466 Y CA 1.941 60.145 58.100 0.173 0.000 1.074 466 Y CB -0.563 38.029 38.460 0.219 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.022 116.926 115.700 0.340 0.000 4.027 467 S HA 0.174 4.638 4.470 -0.009 0.000 0.188 467 S C -0.233 174.414 174.600 0.079 0.000 1.230 467 S CA 0.024 58.320 58.200 0.161 0.000 0.920 467 S CB -1.295 62.039 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