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 1uwa_1_A DATA FIRST_RESID 11 DATA SEQUENCE AGFKAGVKDY RLTYYTPDYV VRDTDILAAF RMTPQPGVPP EECGAAVAAE DATA SEQUENCE SSTGTWTTVW TDGLTSLDRY KGRCYDIEPV PGEDNQYIAY VAYXIDLFEE DATA SEQUENCE GSVTNMFTSI VGNVFGFKAL RALRLEDLRI PPAYVKTFVG XPHGIQVERD DATA SEQUENCE KLNKYGRGLL GCTIKPKLGL SAKNYGRAVY ECLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFLF VAEAIYKAQA ETGEVKGHYL NATAGTCEEM MKRAVXAKEL DATA SEQUENCE GVPIIMHDYL TGGFTANTSL AIYCRDNGLF LHIHRAMHAV IDRQRNHGIH DATA SEQUENCE FRVLAKALRM SGGDHLHSGT VVGKLEGERE VTLGFVDLMR DDYVEKDRSR DATA SEQUENCE GIYFTQDWXS MPGVMPVASG GIHVWHMPAL VEIFGDDACL QFGGGTLGHP DATA SEQUENCE WGNAPGAAAN RVALEACTQA RNEGRDLARE GGDVIRSAcK WSPELAAAcE DATA SEQUENCE VWKEIKFEFD TIDKL 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.621 177.584 0.061 0.000 1.274 11 A CA 0.000 52.059 52.037 0.036 0.000 0.836 11 A CB 0.000 19.018 19.000 0.030 0.000 0.831 12 G N -0.081 108.754 108.800 0.057 0.000 2.599 12 G HA2 0.535 4.495 3.960 -0.000 0.000 0.264 12 G HA3 0.535 4.495 3.960 -0.000 0.000 0.264 12 G C -0.269 174.721 174.900 0.150 0.000 1.200 12 G CA -0.356 44.797 45.100 0.088 0.000 0.896 12 G HN 1.425 nan 8.290 nan 0.000 0.536 13 F N 1.020 120.990 119.950 0.033 0.000 2.445 13 F HA 0.483 5.010 4.527 -0.000 0.000 0.359 13 F C 0.241 176.056 175.800 0.026 0.000 1.101 13 F CA -1.011 57.020 58.000 0.051 0.000 1.177 13 F CB 1.060 40.117 39.000 0.095 0.000 1.110 13 F HN 0.119 nan 8.300 nan 0.000 0.522 14 K N 6.273 126.401 120.400 -0.452 0.000 2.507 14 K HA 0.549 4.869 4.320 -0.000 0.000 0.253 14 K C -0.824 175.363 176.600 -0.689 0.000 0.969 14 K CA -0.511 55.444 56.287 -0.553 0.000 0.908 14 K CB 1.257 33.626 32.500 -0.219 0.000 1.127 14 K HN 0.831 nan 8.250 nan 0.000 0.437 15 A N 2.175 124.435 122.820 -0.933 0.000 2.445 15 A HA 0.608 4.928 4.320 -0.000 0.000 0.242 15 A C 0.504 177.960 177.584 -0.214 0.000 1.075 15 A CA 0.919 52.667 52.037 -0.481 0.000 0.777 15 A CB 0.087 18.900 19.000 -0.312 0.000 1.013 15 A HN 0.916 nan 8.150 nan 0.000 0.493 16 G N -0.809 107.917 108.800 -0.124 0.000 2.355 16 G HA2 0.336 4.296 3.960 -0.000 0.000 0.619 16 G HA3 0.336 4.296 3.960 -0.000 0.000 0.619 16 G C -0.960 173.877 174.900 -0.104 0.000 1.337 16 G CA -0.440 44.604 45.100 -0.093 0.000 0.993 16 G HN 1.395 nan 8.290 nan 0.000 0.599 17 V N 1.623 121.501 119.914 -0.060 0.000 2.546 17 V HA 0.635 4.755 4.120 -0.000 0.000 0.284 17 V C 0.716 176.778 176.094 -0.053 0.000 1.050 17 V CA 0.576 62.845 62.300 -0.052 0.000 0.981 17 V CB 1.120 32.980 31.823 0.062 0.000 0.990 17 V HN 1.048 nan 8.190 nan 0.000 0.474 18 K N 1.982 122.330 120.400 -0.087 0.000 2.466 18 K HA 0.605 4.925 4.320 -0.000 0.000 0.260 18 K C -1.360 175.176 176.600 -0.107 0.000 1.011 18 K CA -1.080 55.166 56.287 -0.068 0.000 0.871 18 K CB 1.655 34.126 32.500 -0.048 0.000 1.404 18 K HN 0.326 nan 8.250 nan 0.000 0.450 19 D N 0.935 121.304 120.400 -0.051 0.000 2.455 19 D HA 0.025 4.665 4.640 -0.000 0.000 0.241 19 D C 0.626 176.928 176.300 0.003 0.000 1.138 19 D CA 0.214 54.199 54.000 -0.025 0.000 0.877 19 D CB 0.225 41.044 40.800 0.032 0.000 1.187 19 D HN 0.444 nan 8.370 nan 0.000 0.451 20 Y N 1.396 121.753 120.300 0.094 0.000 2.207 20 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 20 Y C 2.414 178.436 175.900 0.203 0.000 1.156 20 Y CA 1.265 59.460 58.100 0.159 0.000 1.182 20 Y CB -0.291 38.196 38.460 0.045 0.000 0.979 20 Y HN 0.467 nan 8.280 nan 0.000 0.521 21 R N 0.549 121.213 120.500 0.273 0.000 2.200 21 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 21 R C 1.634 178.051 176.300 0.193 0.000 1.127 21 R CA 1.666 57.901 56.100 0.225 0.000 0.989 21 R CB -1.077 29.295 30.300 0.120 0.000 0.869 21 R HN 0.370 nan 8.270 nan 0.000 0.459 22 L N 0.631 121.934 121.223 0.133 0.000 2.275 22 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 22 L C 1.467 178.346 176.870 0.016 0.000 1.119 22 L CA 1.401 56.282 54.840 0.068 0.000 0.790 22 L CB -0.110 41.972 42.059 0.038 0.000 0.919 22 L HN 0.328 nan 8.230 nan 0.000 0.443 23 T N -3.211 111.345 114.554 0.004 0.000 3.019 23 T HA 0.058 4.408 4.350 -0.000 0.000 0.247 23 T C 0.949 175.431 174.700 -0.363 0.000 0.992 23 T CA 0.213 62.166 62.100 -0.246 0.000 1.036 23 T CB 0.172 68.773 68.868 -0.444 0.000 1.063 23 T HN 0.111 nan 8.240 nan 0.000 0.476 24 Y N -0.270 120.074 120.300 0.074 0.000 2.467 24 Y HA 0.419 4.969 4.550 -0.000 0.000 0.250 24 Y C 0.003 175.958 175.900 0.091 0.000 1.155 24 Y CA -1.116 57.012 58.100 0.046 0.000 1.249 24 Y CB 0.449 38.932 38.460 0.039 0.000 1.146 24 Y HN 0.167 nan 8.280 nan 0.000 0.524 25 Y N 2.347 122.699 120.300 0.086 0.000 2.434 25 Y HA 0.408 4.958 4.550 -0.000 0.000 0.341 25 Y C 0.009 175.930 175.900 0.035 0.000 0.965 25 Y CA -1.525 56.606 58.100 0.051 0.000 1.205 25 Y CB 0.623 39.107 38.460 0.039 0.000 1.121 25 Y HN 0.039 nan 8.280 nan 0.000 0.507 26 T N 5.678 120.059 114.554 -0.289 0.000 3.327 26 T HA 0.278 4.628 4.350 -0.000 0.000 0.373 26 T C -2.313 172.237 174.700 -0.249 0.000 1.589 26 T CA -1.824 60.123 62.100 -0.255 0.000 1.497 26 T CB 1.073 69.872 68.868 -0.114 0.000 1.032 26 T HN 0.462 nan 8.240 nan 0.000 0.640 27 P HA 0.047 nan 4.420 nan 0.000 0.230 27 P C 0.224 177.489 177.300 -0.058 0.000 1.158 27 P CA 0.714 63.641 63.100 -0.288 0.000 0.769 27 P CB 0.261 31.730 31.700 -0.384 0.000 0.807 28 D N -1.951 118.423 120.400 -0.043 0.000 2.369 28 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 28 D C 0.336 176.655 176.300 0.033 0.000 1.077 28 D CA -0.321 53.676 54.000 -0.004 0.000 0.842 28 D CB -0.425 40.363 40.800 -0.020 0.000 0.947 28 D HN 0.184 nan 8.370 nan 0.000 0.509 29 Y N 1.923 122.188 120.300 -0.058 0.000 2.544 29 Y HA 0.124 4.674 4.550 -0.000 0.000 0.330 29 Y C -0.146 175.687 175.900 -0.111 0.000 1.136 29 Y CA -0.239 57.815 58.100 -0.076 0.000 1.417 29 Y CB 0.586 39.007 38.460 -0.066 0.000 1.229 29 Y HN -0.337 nan 8.280 nan 0.000 0.532 30 V N 8.696 128.173 119.914 -0.729 0.000 2.385 30 V HA 0.187 4.307 4.120 -0.000 0.000 0.269 30 V C -0.193 175.256 176.094 -1.075 0.000 1.043 30 V CA -0.738 61.168 62.300 -0.656 0.000 0.906 30 V CB 0.627 32.224 31.823 -0.376 0.000 0.995 30 V HN 0.735 nan 8.190 nan 0.000 0.467 31 V N 4.484 123.910 119.914 -0.813 0.000 2.740 31 V HA 0.395 4.515 4.120 -0.000 0.000 0.303 31 V C 0.440 176.303 176.094 -0.385 0.000 1.054 31 V CA -0.503 61.414 62.300 -0.638 0.000 1.106 31 V CB 0.164 31.693 31.823 -0.490 0.000 0.957 31 V HN 0.839 nan 8.190 nan 0.000 0.486 32 R N 2.640 123.005 120.500 -0.225 0.000 2.500 32 R HA 0.356 4.696 4.340 -0.000 0.000 0.277 32 R C 0.154 176.403 176.300 -0.084 0.000 1.026 32 R CA -0.640 55.386 56.100 -0.124 0.000 1.058 32 R CB 0.715 30.988 30.300 -0.044 0.000 1.078 32 R HN 0.745 nan 8.270 nan 0.000 0.509 33 D N 0.557 120.919 120.400 -0.062 0.000 2.371 33 D HA -0.082 4.558 4.640 -0.000 0.000 0.221 33 D C 1.306 177.591 176.300 -0.025 0.000 0.986 33 D CA 1.276 55.250 54.000 -0.044 0.000 0.899 33 D CB 0.168 40.951 40.800 -0.029 0.000 0.902 33 D HN 0.630 nan 8.370 nan 0.000 0.530 34 T N -2.890 111.658 114.554 -0.010 0.000 3.040 34 T HA 0.048 4.398 4.350 -0.000 0.000 0.250 34 T C 0.514 175.225 174.700 0.018 0.000 1.058 34 T CA -0.538 61.571 62.100 0.014 0.000 0.988 34 T CB 0.438 69.327 68.868 0.035 0.000 0.993 34 T HN -0.243 nan 8.240 nan 0.000 0.519 35 D N 1.785 122.192 120.400 0.012 0.000 2.414 35 D HA 0.305 4.945 4.640 -0.000 0.000 0.242 35 D C -0.197 176.099 176.300 -0.007 0.000 1.129 35 D CA -0.324 53.703 54.000 0.044 0.000 0.885 35 D CB 0.603 41.433 40.800 0.050 0.000 1.198 35 D HN 0.188 nan 8.370 nan 0.000 0.437 36 I N 2.177 122.772 120.570 0.042 0.000 2.371 36 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 36 I C 0.052 176.210 176.117 0.068 0.000 1.028 36 I CA -0.127 61.137 61.300 -0.059 0.000 1.345 36 I CB 0.538 38.381 38.000 -0.262 0.000 1.407 36 I HN 0.061 nan 8.210 nan 0.000 0.501 37 L N 6.126 127.256 121.223 -0.155 0.000 2.325 37 L HA 0.884 5.224 4.340 -0.000 0.000 0.278 37 L C -0.062 176.696 176.870 -0.187 0.000 1.023 37 L CA -0.791 53.944 54.840 -0.176 0.000 0.811 37 L CB 1.519 43.243 42.059 -0.558 0.000 1.249 37 L HN 0.651 nan 8.230 nan 0.000 0.431 38 A N 1.974 124.889 122.820 0.158 0.000 2.371 38 A HA 0.864 5.184 4.320 -0.000 0.000 0.311 38 A C -0.662 177.001 177.584 0.132 0.000 1.068 38 A CA -0.545 51.548 52.037 0.093 0.000 0.744 38 A CB 1.711 20.727 19.000 0.027 0.000 1.239 38 A HN 0.758 nan 8.150 nan 0.000 0.435 39 A N 1.953 124.719 122.820 -0.090 0.000 2.277 39 A HA 0.707 5.027 4.320 -0.000 0.000 0.318 39 A C -1.128 176.111 177.584 -0.575 0.000 1.339 39 A CA -0.276 51.477 52.037 -0.474 0.000 0.875 39 A CB -0.260 18.281 19.000 -0.765 0.000 1.158 39 A HN 0.617 nan 8.150 nan 0.000 0.514 40 F N 1.621 121.378 119.950 -0.321 0.000 2.415 40 F HA 0.431 4.958 4.527 -0.000 0.000 0.348 40 F C 1.004 176.662 175.800 -0.237 0.000 1.119 40 F CA -0.316 57.535 58.000 -0.249 0.000 1.069 40 F CB 1.486 40.350 39.000 -0.226 0.000 1.124 40 F HN 0.603 nan 8.300 nan 0.000 0.472 41 R N 5.467 125.953 120.500 -0.022 0.000 2.242 41 R HA 0.374 4.714 4.340 -0.000 0.000 0.334 41 R C -0.795 175.521 176.300 0.027 0.000 1.071 41 R CA -0.178 55.924 56.100 0.002 0.000 0.922 41 R CB 0.408 30.710 30.300 0.003 0.000 1.023 41 R HN 0.842 nan 8.270 nan 0.000 0.458 42 M N 4.004 123.630 119.600 0.043 0.000 2.243 42 M HA 0.294 4.774 4.480 -0.000 0.000 0.324 42 M C -1.320 175.034 176.300 0.090 0.000 1.031 42 M CA -0.290 55.022 55.300 0.021 0.000 0.949 42 M CB 2.232 34.819 32.600 -0.020 0.000 1.615 42 M HN 0.435 nan 8.290 nan 0.000 0.430 43 T N 6.370 120.962 114.554 0.063 0.000 2.963 43 T HA 0.471 4.821 4.350 -0.000 0.000 0.343 43 T C -2.649 172.093 174.700 0.069 0.000 1.146 43 T CA -1.139 61.014 62.100 0.088 0.000 1.016 43 T CB 0.720 69.631 68.868 0.071 0.000 1.046 43 T HN 0.447 nan 8.240 nan 0.000 0.496 44 P HA 0.154 nan 4.420 nan 0.000 0.272 44 P C 0.101 177.428 177.300 0.045 0.000 1.223 44 P CA -0.632 62.490 63.100 0.037 0.000 0.784 44 P CB 0.564 32.274 31.700 0.016 0.000 0.923 45 Q N 2.342 122.161 119.800 0.031 0.000 2.421 45 Q HA 0.134 4.474 4.340 -0.000 0.000 0.255 45 Q C -1.899 174.118 176.000 0.029 0.000 1.013 45 Q CA -1.259 54.562 55.803 0.031 0.000 0.895 45 Q CB -0.599 28.157 28.738 0.029 0.000 1.271 45 Q HN 0.365 nan 8.270 nan 0.000 0.460 46 P HA -0.054 nan 4.420 nan 0.000 0.265 46 P C 0.512 177.824 177.300 0.020 0.000 1.193 46 P CA 0.860 63.975 63.100 0.027 0.000 0.765 46 P CB 0.319 32.033 31.700 0.023 0.000 0.823 47 G N 1.304 110.114 108.800 0.016 0.000 2.176 47 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.253 47 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.253 47 G C -0.138 174.764 174.900 0.004 0.000 0.979 47 G CA -0.070 45.036 45.100 0.010 0.000 0.641 47 G HN 0.546 nan 8.290 nan 0.000 0.530 48 V N 2.174 122.087 119.914 -0.001 0.000 2.328 48 V HA 0.466 4.586 4.120 -0.000 0.000 0.278 48 V C -1.673 174.386 176.094 -0.058 0.000 1.021 48 V CA -1.682 60.607 62.300 -0.018 0.000 0.838 48 V CB 1.537 33.355 31.823 -0.009 0.000 0.999 48 V HN 0.126 nan 8.190 nan 0.000 0.447 49 P HA 0.186 nan 4.420 nan 0.000 0.268 49 P C -2.061 175.094 177.300 -0.242 0.000 1.205 49 P CA -1.225 61.789 63.100 -0.143 0.000 0.771 49 P CB 0.255 31.880 31.700 -0.125 0.000 0.858 50 P HA -0.195 nan 4.420 nan 0.000 0.216 50 P C 1.042 178.069 177.300 -0.456 0.000 1.150 50 P CA 1.510 64.262 63.100 -0.580 0.000 0.843 50 P CB 0.062 31.128 31.700 -1.056 0.000 0.787 51 E N -0.596 119.317 120.200 -0.479 0.000 2.110 51 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 51 E C 2.014 178.372 176.600 -0.403 0.000 0.988 51 E CA 1.091 57.089 56.400 -0.669 0.000 0.804 51 E CB -0.571 28.602 29.700 -0.878 0.000 0.745 51 E HN 0.276 nan 8.360 nan 0.000 0.458 52 E N -0.089 119.967 120.200 -0.241 0.000 2.112 52 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 52 E C 1.823 178.353 176.600 -0.116 0.000 0.979 52 E CA 0.775 57.118 56.400 -0.095 0.000 0.814 52 E CB -0.524 29.158 29.700 -0.029 0.000 0.762 52 E HN 0.268 nan 8.360 nan 0.000 0.460 53 C N -0.260 118.933 119.300 -0.178 0.000 2.432 53 C HA 0.022 4.482 4.460 -0.000 0.000 0.277 53 C C 2.668 177.485 174.990 -0.288 0.000 1.249 53 C CA 1.468 60.356 59.018 -0.217 0.000 1.725 53 C CB -1.358 26.263 27.740 -0.198 0.000 2.028 53 C HN 0.659 nan 8.230 nan 0.000 0.477 54 G N -0.376 108.268 108.800 -0.261 0.000 2.408 54 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.217 54 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.217 54 G C 1.918 176.694 174.900 -0.208 0.000 1.150 54 G CA 1.007 45.967 45.100 -0.233 0.000 0.776 54 G HN 0.700 nan 8.290 nan 0.000 0.542 55 A N 1.165 123.900 122.820 -0.141 0.000 1.933 55 A HA 0.286 4.606 4.320 -0.000 0.000 0.218 55 A C 2.797 180.190 177.584 -0.319 0.000 1.175 55 A CA 2.163 54.173 52.037 -0.044 0.000 0.628 55 A CB -0.712 18.367 19.000 0.131 0.000 0.814 55 A HN 0.711 nan 8.150 nan 0.000 0.444 56 A N -0.543 121.957 122.820 -0.533 0.000 1.873 56 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 56 A C 2.232 179.200 177.584 -1.026 0.000 1.186 56 A CA 1.744 53.075 52.037 -1.177 0.000 0.616 56 A CB -0.978 17.469 19.000 -0.922 0.000 0.823 56 A HN 0.376 nan 8.150 nan 0.000 0.442 57 V N -0.037 119.422 119.914 -0.758 0.000 2.287 57 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 57 V C 3.075 178.846 176.094 -0.538 0.000 1.053 57 V CA 2.071 63.932 62.300 -0.731 0.000 1.027 57 V CB -1.271 30.063 31.823 -0.815 0.000 0.646 57 V HN 0.624 nan 8.190 nan 0.000 0.447 58 A N -0.166 122.408 122.820 -0.410 0.000 1.902 58 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 58 A C 2.421 179.802 177.584 -0.340 0.000 1.181 58 A CA 2.203 54.086 52.037 -0.257 0.000 0.623 58 A CB -0.805 18.120 19.000 -0.124 0.000 0.818 58 A HN 0.578 nan 8.150 nan 0.000 0.443 59 A N -0.485 121.924 122.820 -0.686 0.000 1.858 59 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 59 A C 1.869 179.126 177.584 -0.545 0.000 1.190 59 A CA 1.557 52.924 52.037 -1.115 0.000 0.617 59 A CB -0.397 17.796 19.000 -1.346 0.000 0.827 59 A HN 0.482 nan 8.150 nan 0.000 0.443 60 E N 0.282 120.179 120.200 -0.505 0.000 2.489 60 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 60 E C 1.285 177.807 176.600 -0.131 0.000 1.057 60 E CA 0.799 57.036 56.400 -0.270 0.000 0.866 60 E CB -0.014 29.469 29.700 -0.361 0.000 0.916 60 E HN 0.700 nan 8.360 nan 0.000 0.500 61 S N -0.730 114.903 115.700 -0.113 0.000 2.572 61 S HA 0.137 4.607 4.470 -0.000 0.000 0.228 61 S C 1.279 175.953 174.600 0.124 0.000 0.963 61 S CA 0.238 58.466 58.200 0.046 0.000 0.939 61 S CB 0.275 63.565 63.200 0.150 0.000 0.804 61 S HN 0.141 nan 8.310 nan 0.000 0.480 62 S N 1.281 117.015 115.700 0.056 0.000 4.640 62 S HA 0.162 4.632 4.470 -0.000 0.000 0.157 62 S C 1.297 175.917 174.600 0.033 0.000 0.963 62 S CA 0.561 58.812 58.200 0.085 0.000 1.235 62 S CB -0.242 63.068 63.200 0.184 0.000 1.848 62 S HN 0.532 nan 8.310 nan 0.000 0.751 63 T N -0.845 113.748 114.554 0.065 0.000 2.975 63 T HA 0.512 4.862 4.350 -0.000 0.000 0.261 63 T C 0.752 175.502 174.700 0.085 0.000 0.984 63 T CA 0.403 62.554 62.100 0.085 0.000 0.911 63 T CB 0.270 69.238 68.868 0.166 0.000 1.127 63 T HN 0.778 nan 8.240 nan 0.000 0.514 64 G N 0.136 108.949 108.800 0.021 0.000 2.471 64 G HA2 0.586 4.546 3.960 -0.000 0.000 0.332 64 G HA3 0.586 4.546 3.960 -0.000 0.000 0.332 64 G C -0.994 173.961 174.900 0.092 0.000 1.176 64 G CA -0.371 44.767 45.100 0.063 0.000 0.949 64 G HN 0.265 nan 8.290 nan 0.000 0.488 65 T N -1.046 113.594 114.554 0.145 0.000 2.693 65 T HA 0.428 4.778 4.350 -0.000 0.000 0.278 65 T C 0.563 175.395 174.700 0.220 0.000 0.994 65 T CA -0.513 61.717 62.100 0.216 0.000 1.033 65 T CB 0.851 69.795 68.868 0.127 0.000 1.342 65 T HN 0.686 nan 8.240 nan 0.000 0.538 66 W N 0.799 122.199 121.300 0.166 0.000 2.800 66 W HA 0.301 4.961 4.660 -0.000 0.000 0.249 66 W C 0.267 176.765 176.519 -0.035 0.000 1.294 66 W CA 0.394 57.794 57.345 0.091 0.000 1.402 66 W CB -0.965 28.570 29.460 0.124 0.000 1.126 66 W HN 0.548 nan 8.180 nan 0.000 0.652 67 T N 0.746 114.859 114.554 -0.736 0.000 2.864 67 T HA 0.329 4.679 4.350 -0.000 0.000 0.299 67 T C -0.500 173.975 174.700 -0.374 0.000 1.166 67 T CA -0.313 61.370 62.100 -0.696 0.000 1.007 67 T CB 1.862 69.929 68.868 -1.335 0.000 1.219 67 T HN -0.222 nan 8.240 nan 0.000 0.506 68 T N 2.554 116.997 114.554 -0.185 0.000 2.870 68 T HA 0.471 4.821 4.350 -0.000 0.000 0.300 68 T C 0.205 174.965 174.700 0.100 0.000 0.989 68 T CA -0.355 61.744 62.100 -0.003 0.000 1.139 68 T CB 0.202 69.110 68.868 0.068 0.000 0.920 68 T HN 0.672 nan 8.240 nan 0.000 0.537 69 V N 3.060 122.996 119.914 0.036 0.000 2.581 69 V HA 0.501 4.621 4.120 -0.000 0.000 0.303 69 V C 1.175 177.137 176.094 -0.221 0.000 1.041 69 V CA -1.129 61.114 62.300 -0.096 0.000 0.907 69 V CB 1.342 33.022 31.823 -0.239 0.000 0.994 69 V HN 1.049 nan 8.190 nan 0.000 0.442 70 W N 2.323 123.207 121.300 -0.694 0.000 2.436 70 W HA -0.085 4.575 4.660 -0.000 0.000 0.284 70 W C 1.481 177.762 176.519 -0.397 0.000 1.225 70 W CA 1.447 58.199 57.345 -0.987 0.000 1.271 70 W CB -1.659 26.868 29.460 -1.556 0.000 1.114 70 W HN 0.746 nan 8.180 nan 0.000 0.559 71 T N -0.836 113.068 114.554 -1.085 0.000 2.977 71 T HA -0.219 4.131 4.350 -0.000 0.000 0.271 71 T C 1.112 175.589 174.700 -0.371 0.000 1.105 71 T CA 1.593 63.121 62.100 -0.953 0.000 1.116 71 T CB -0.625 67.596 68.868 -1.077 0.000 0.878 71 T HN -0.066 nan 8.240 nan 0.000 0.509 72 D N 2.106 122.365 120.400 -0.236 0.000 2.158 72 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 72 D C 2.334 178.616 176.300 -0.031 0.000 0.995 72 D CA 1.494 55.441 54.000 -0.089 0.000 0.846 72 D CB -0.916 39.869 40.800 -0.026 0.000 0.941 72 D HN 0.609 nan 8.370 nan 0.000 0.456 73 G N 0.075 108.877 108.800 0.002 0.000 2.509 73 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 73 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 73 G C 1.620 176.550 174.900 0.049 0.000 1.124 73 G CA -0.008 45.123 45.100 0.052 0.000 0.776 73 G HN 0.274 nan 8.290 nan 0.000 0.547 74 L N -0.257 120.979 121.223 0.023 0.000 2.395 74 L HA 0.141 4.481 4.340 -0.000 0.000 0.218 74 L C 1.740 178.622 176.870 0.019 0.000 1.130 74 L CA 0.553 55.409 54.840 0.026 0.000 0.826 74 L CB -0.037 42.021 42.059 -0.002 0.000 0.941 74 L HN 0.244 nan 8.230 nan 0.000 0.451 75 T N -2.508 112.057 114.554 0.018 0.000 2.676 75 T HA 0.283 4.633 4.350 -0.000 0.000 0.269 75 T C -0.479 174.273 174.700 0.086 0.000 0.952 75 T CA -0.441 61.699 62.100 0.066 0.000 1.040 75 T CB 1.966 70.865 68.868 0.052 0.000 1.352 75 T HN -0.139 nan 8.240 nan 0.000 0.554 76 S N 1.575 117.365 115.700 0.151 0.000 2.622 76 S HA 0.371 4.841 4.470 -0.000 0.000 0.283 76 S C 0.903 175.553 174.600 0.083 0.000 1.197 76 S CA -0.700 57.540 58.200 0.067 0.000 1.146 76 S CB 0.251 63.445 63.200 -0.011 0.000 1.007 76 S HN 0.567 nan 8.310 nan 0.000 0.478 77 L N 4.155 125.409 121.223 0.051 0.000 2.043 77 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 77 L C 1.867 178.709 176.870 -0.046 0.000 1.075 77 L CA 1.994 56.852 54.840 0.030 0.000 0.752 77 L CB -0.579 41.464 42.059 -0.026 0.000 0.891 77 L HN 0.604 nan 8.230 nan 0.000 0.432 78 D N -1.066 119.281 120.400 -0.088 0.000 2.158 78 D HA -0.252 4.388 4.640 -0.000 0.000 0.197 78 D C 2.338 178.541 176.300 -0.161 0.000 0.995 78 D CA 1.184 55.110 54.000 -0.124 0.000 0.846 78 D CB -0.105 40.635 40.800 -0.099 0.000 0.941 78 D HN 0.323 nan 8.370 nan 0.000 0.456 79 R N -0.955 119.406 120.500 -0.232 0.000 2.090 79 R HA -0.103 4.237 4.340 -0.000 0.000 0.228 79 R C 1.445 177.450 176.300 -0.491 0.000 1.110 79 R CA 0.976 56.816 56.100 -0.432 0.000 0.973 79 R CB 0.064 29.945 30.300 -0.699 0.000 0.869 79 R HN 0.231 nan 8.270 nan 0.000 0.440 80 Y N 0.461 120.739 120.300 -0.037 0.000 2.498 80 Y HA 0.145 4.695 4.550 -0.000 0.000 0.259 80 Y C 0.173 176.065 175.900 -0.013 0.000 1.086 80 Y CA -0.246 57.837 58.100 -0.028 0.000 1.287 80 Y CB 0.193 38.636 38.460 -0.029 0.000 1.146 80 Y HN -0.072 nan 8.280 nan 0.000 0.523 81 K N 1.242 121.697 120.400 0.091 0.000 2.382 81 K HA 0.337 4.657 4.320 -0.000 0.000 0.275 81 K C 0.608 177.244 176.600 0.059 0.000 1.009 81 K CA 0.027 56.388 56.287 0.123 0.000 0.970 81 K CB 0.674 33.180 32.500 0.010 0.000 0.934 81 K HN 0.133 nan 8.250 nan 0.000 0.479 82 G N 2.521 111.393 108.800 0.119 0.000 2.544 82 G HA2 0.195 4.155 3.960 -0.000 0.000 0.242 82 G HA3 0.195 4.155 3.960 -0.000 0.000 0.242 82 G C -0.795 174.084 174.900 -0.035 0.000 1.247 82 G CA -0.832 44.222 45.100 -0.077 0.000 0.840 82 G HN 0.651 nan 8.290 nan 0.000 0.578 83 R N 0.315 120.722 120.500 -0.155 0.000 2.483 83 R HA 0.272 4.612 4.340 -0.000 0.000 0.303 83 R C -0.948 175.388 176.300 0.061 0.000 0.987 83 R CA -0.615 55.436 56.100 -0.081 0.000 0.881 83 R CB 1.733 31.832 30.300 -0.336 0.000 1.177 83 R HN 0.535 nan 8.270 nan 0.000 0.451 84 C N 5.299 124.661 119.300 0.104 0.000 2.520 84 C HA 0.189 4.649 4.460 -0.000 0.000 0.369 84 C C 1.025 176.135 174.990 0.201 0.000 1.244 84 C CA -0.376 58.729 59.018 0.145 0.000 1.677 84 C CB -1.152 26.686 27.740 0.163 0.000 2.324 84 C HN 0.984 nan 8.230 nan 0.000 0.557 85 Y N 2.022 122.418 120.300 0.161 0.000 2.444 85 Y HA 0.537 5.087 4.550 -0.000 0.000 0.249 85 Y C 0.195 176.175 175.900 0.133 0.000 1.134 85 Y CA -0.436 57.734 58.100 0.117 0.000 1.261 85 Y CB 0.026 38.607 38.460 0.202 0.000 1.143 85 Y HN 0.519 nan 8.280 nan 0.000 0.523 86 D N 0.452 120.775 120.400 -0.127 0.000 2.769 86 D HA 0.463 5.103 4.640 -0.000 0.000 0.219 86 D C -1.700 174.704 176.300 0.174 0.000 1.245 86 D CA -0.380 53.625 54.000 0.008 0.000 0.801 86 D CB 1.998 42.677 40.800 -0.201 0.000 1.598 86 D HN 0.167 nan 8.370 nan 0.000 0.485 87 I N 2.110 122.804 120.570 0.208 0.000 2.478 87 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 87 I C -0.332 175.923 176.117 0.231 0.000 1.042 87 I CA -0.613 60.814 61.300 0.211 0.000 1.067 87 I CB 2.011 40.067 38.000 0.093 0.000 1.233 87 I HN 0.148 nan 8.210 nan 0.000 0.431 88 E N 7.645 128.017 120.200 0.286 0.000 2.191 88 E HA 0.390 4.740 4.350 -0.000 0.000 0.278 88 E C -2.393 174.344 176.600 0.229 0.000 0.972 88 E CA -1.828 54.713 56.400 0.235 0.000 0.804 88 E CB 1.573 31.422 29.700 0.247 0.000 1.110 88 E HN 0.261 nan 8.360 nan 0.000 0.394 89 P HA 0.039 nan 4.420 nan 0.000 0.274 89 P C -0.571 176.706 177.300 -0.038 0.000 1.231 89 P CA -0.302 62.811 63.100 0.021 0.000 0.790 89 P CB 0.806 32.517 31.700 0.018 0.000 0.951 90 V N 4.240 124.068 119.914 -0.142 0.000 2.383 90 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 90 V C -1.839 174.209 176.094 -0.076 0.000 1.036 90 V CA -1.875 60.378 62.300 -0.079 0.000 0.889 90 V CB 0.782 32.559 31.823 -0.078 0.000 0.985 90 V HN 0.566 nan 8.190 nan 0.000 0.459 91 P HA 0.206 nan 4.420 nan 0.000 0.267 91 P C 0.876 178.157 177.300 -0.032 0.000 1.209 91 P CA 0.963 64.043 63.100 -0.033 0.000 0.763 91 P CB 0.938 32.625 31.700 -0.022 0.000 0.816 92 G N 1.799 110.580 108.800 -0.032 0.000 2.175 92 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.244 92 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.244 92 G C -0.157 174.722 174.900 -0.035 0.000 0.982 92 G CA -0.287 44.798 45.100 -0.025 0.000 0.641 92 G HN 0.567 nan 8.290 nan 0.000 0.527 93 E N 0.237 120.400 120.200 -0.061 0.000 2.234 93 E HA 0.428 4.778 4.350 -0.000 0.000 0.266 93 E C -0.090 176.439 176.600 -0.118 0.000 0.877 93 E CA -0.328 56.023 56.400 -0.081 0.000 0.758 93 E CB 1.508 31.150 29.700 -0.097 0.000 1.170 93 E HN 0.264 nan 8.360 nan 0.000 0.415 94 D N 0.927 121.275 120.400 -0.087 0.000 2.249 94 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 94 D C 0.828 177.062 176.300 -0.111 0.000 0.962 94 D CA 0.575 54.529 54.000 -0.078 0.000 0.860 94 D CB 0.239 41.021 40.800 -0.030 0.000 0.955 94 D HN 0.167 nan 8.370 nan 0.000 0.505 95 N N -0.180 118.443 118.700 -0.127 0.000 2.387 95 N HA 0.097 4.837 4.740 -0.000 0.000 0.259 95 N C -1.269 174.164 175.510 -0.128 0.000 1.369 95 N CA -0.096 52.908 53.050 -0.076 0.000 0.867 95 N CB 0.451 38.955 38.487 0.029 0.000 1.341 95 N HN -0.044 nan 8.380 nan 0.000 0.495 96 Q N 0.294 119.880 119.800 -0.357 0.000 2.353 96 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 96 Q C -1.518 174.166 176.000 -0.528 0.000 1.045 96 Q CA -0.682 54.967 55.803 -0.257 0.000 0.811 96 Q CB 1.929 30.593 28.738 -0.123 0.000 1.305 96 Q HN 0.223 nan 8.270 nan 0.000 0.447 97 Y N 1.037 121.336 120.300 -0.001 0.000 2.524 97 Y HA 0.421 4.971 4.550 -0.000 0.000 0.347 97 Y C -0.415 175.479 175.900 -0.010 0.000 1.005 97 Y CA -1.094 57.007 58.100 0.002 0.000 1.025 97 Y CB 1.415 39.868 38.460 -0.013 0.000 1.275 97 Y HN 0.418 nan 8.280 nan 0.000 0.460 98 I N 2.759 123.419 120.570 0.151 0.000 2.297 98 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 98 I C 0.086 176.195 176.117 -0.014 0.000 1.033 98 I CA -0.685 60.620 61.300 0.008 0.000 1.253 98 I CB 0.400 38.398 38.000 -0.002 0.000 1.396 98 I HN 0.702 nan 8.210 nan 0.000 0.476 99 A N 7.485 130.264 122.820 -0.068 0.000 2.276 99 A HA 0.629 4.949 4.320 -0.000 0.000 0.316 99 A C -1.175 176.343 177.584 -0.110 0.000 1.229 99 A CA -0.370 51.655 52.037 -0.020 0.000 0.851 99 A CB 0.282 19.271 19.000 -0.018 0.000 1.165 99 A HN 0.523 nan 8.150 nan 0.000 0.513 100 Y N 1.694 121.939 120.300 -0.091 0.000 2.328 100 Y HA 0.474 5.024 4.550 -0.000 0.000 0.337 100 Y C 0.127 175.876 175.900 -0.251 0.000 1.008 100 Y CA -0.377 57.601 58.100 -0.203 0.000 1.129 100 Y CB 1.739 39.849 38.460 -0.583 0.000 1.185 100 Y HN 0.388 nan 8.280 nan 0.000 0.476 101 V N 3.151 123.194 119.914 0.215 0.000 2.495 101 V HA 0.792 4.912 4.120 -0.000 0.000 0.298 101 V C -0.298 175.929 176.094 0.221 0.000 1.031 101 V CA -1.069 61.325 62.300 0.156 0.000 0.871 101 V CB 1.590 33.434 31.823 0.035 0.000 0.988 101 V HN 0.847 nan 8.190 nan 0.000 0.432 102 A N 4.356 127.273 122.820 0.162 0.000 2.288 102 A HA 0.879 5.199 4.320 -0.000 0.000 0.320 102 A C -1.271 176.206 177.584 -0.179 0.000 1.217 102 A CA -0.327 51.758 52.037 0.080 0.000 0.840 102 A CB 0.550 19.632 19.000 0.136 0.000 1.179 102 A HN 0.723 nan 8.150 nan 0.000 0.504 106 D N 1.526 122.013 120.400 0.145 0.000 2.309 106 D HA -0.020 4.620 4.640 -0.000 0.000 0.212 106 D C 2.007 178.337 176.300 0.050 0.000 0.968 106 D CA 1.186 55.270 54.000 0.140 0.000 0.882 106 D CB 0.069 41.013 40.800 0.239 0.000 0.918 106 D HN 0.426 nan 8.370 nan 0.000 0.503 107 L N -0.887 120.272 121.223 -0.108 0.000 2.395 107 L HA 0.026 4.366 4.340 -0.000 0.000 0.218 107 L C 0.107 176.622 176.870 -0.591 0.000 1.130 107 L CA 0.311 54.887 54.840 -0.441 0.000 0.826 107 L CB -0.073 41.544 42.059 -0.737 0.000 0.941 107 L HN -0.099 nan 8.230 nan 0.000 0.451 108 F N -0.348 119.562 119.950 -0.067 0.000 2.469 108 F HA 0.298 4.825 4.527 -0.000 0.000 0.332 108 F C 0.628 176.454 175.800 0.044 0.000 1.103 108 F CA -1.178 56.778 58.000 -0.074 0.000 0.979 108 F CB 1.052 39.836 39.000 -0.360 0.000 1.137 108 F HN -0.188 nan 8.300 nan 0.000 0.463 109 E N 1.977 122.333 120.200 0.261 0.000 2.324 109 E HA 0.085 4.435 4.350 -0.000 0.000 0.271 109 E C -0.707 176.039 176.600 0.244 0.000 1.028 109 E CA -0.472 56.040 56.400 0.187 0.000 0.890 109 E CB 0.511 30.279 29.700 0.112 0.000 1.004 109 E HN 0.500 nan 8.360 nan 0.000 0.431 110 E N 2.620 122.901 120.200 0.135 0.000 2.465 110 E HA 0.139 4.489 4.350 -0.000 0.000 0.260 110 E C 0.935 177.322 176.600 -0.354 0.000 0.980 110 E CA 1.331 57.706 56.400 -0.041 0.000 0.927 110 E CB 0.488 30.161 29.700 -0.045 0.000 0.934 110 E HN 0.809 nan 8.360 nan 0.000 0.459 111 G N 2.607 110.795 108.800 -1.020 0.000 2.168 111 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 111 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 111 G C 0.367 174.829 174.900 -0.729 0.000 0.977 111 G CA 0.460 44.738 45.100 -1.370 0.000 0.659 111 G HN 0.558 nan 8.290 nan 0.000 0.533 112 S N -0.314 115.208 115.700 -0.296 0.000 2.528 112 S HA 0.540 5.010 4.470 -0.000 0.000 0.303 112 S C 1.541 176.318 174.600 0.295 0.000 1.123 112 S CA 0.113 58.369 58.200 0.092 0.000 1.138 112 S CB 1.208 64.462 63.200 0.090 0.000 0.984 112 S HN 0.550 nan 8.310 nan 0.000 0.474 113 V N 4.841 124.920 119.914 0.274 0.000 2.343 113 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 113 V C 2.611 178.629 176.094 -0.127 0.000 1.051 113 V CA 2.450 64.728 62.300 -0.037 0.000 1.036 113 V CB -1.067 30.460 31.823 -0.493 0.000 0.654 113 V HN 0.836 nan 8.190 nan 0.000 0.451 114 T N 0.169 114.690 114.554 -0.056 0.000 2.653 114 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 114 T C 1.924 176.705 174.700 0.135 0.000 1.035 114 T CA 2.115 64.242 62.100 0.044 0.000 1.154 114 T CB -0.502 68.428 68.868 0.104 0.000 0.862 114 T HN 0.589 nan 8.240 nan 0.000 0.441 115 N N 0.398 119.199 118.700 0.167 0.000 2.142 115 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 115 N C 2.128 177.808 175.510 0.284 0.000 1.023 115 N CA 1.125 54.294 53.050 0.198 0.000 0.852 115 N CB -0.232 38.371 38.487 0.195 0.000 0.998 115 N HN 0.414 nan 8.380 nan 0.000 0.424 116 M N -0.187 119.633 119.600 0.366 0.000 2.065 116 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 116 M C 1.600 178.070 176.300 0.283 0.000 1.069 116 M CA 1.660 57.186 55.300 0.376 0.000 1.110 116 M CB -0.220 32.534 32.600 0.256 0.000 1.328 116 M HN 0.030 nan 8.290 nan 0.000 0.405 117 F N 0.540 120.498 119.950 0.014 0.000 2.134 117 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 117 F C 2.530 178.362 175.800 0.053 0.000 1.097 117 F CA 1.893 59.896 58.000 0.006 0.000 1.264 117 F CB -1.248 37.738 39.000 -0.024 0.000 1.001 117 F HN 0.201 nan 8.300 nan 0.000 0.479 118 T N -1.193 113.508 114.554 0.245 0.000 2.720 118 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 118 T C 2.341 177.106 174.700 0.108 0.000 1.037 118 T CA 1.714 63.909 62.100 0.160 0.000 1.144 118 T CB -0.434 68.511 68.868 0.129 0.000 0.864 118 T HN 0.157 nan 8.240 nan 0.000 0.444 119 S N 0.786 116.536 115.700 0.083 0.000 2.335 119 S HA 0.089 4.559 4.470 -0.000 0.000 0.217 119 S C 2.066 176.680 174.600 0.023 0.000 1.032 119 S CA 0.831 59.038 58.200 0.012 0.000 0.985 119 S CB -0.319 62.824 63.200 -0.095 0.000 0.896 119 S HN 0.400 nan 8.310 nan 0.000 0.445 120 I N 1.449 122.012 120.570 -0.011 0.000 2.394 120 I HA -0.064 4.106 4.170 -0.000 0.000 0.251 120 I C 1.633 177.891 176.117 0.234 0.000 1.136 120 I CA 0.995 62.309 61.300 0.024 0.000 1.425 120 I CB -0.082 37.827 38.000 -0.152 0.000 1.079 120 I HN 0.261 nan 8.210 nan 0.000 0.425 121 V N -3.049 116.950 119.914 0.142 0.000 3.253 121 V HA 0.471 4.591 4.120 -0.000 0.000 0.320 121 V C 1.584 177.791 176.094 0.188 0.000 1.442 121 V CA 0.274 62.717 62.300 0.239 0.000 1.097 121 V CB -0.346 31.416 31.823 -0.100 0.000 1.008 121 V HN 0.216 nan 8.190 nan 0.000 0.463 122 G N 1.964 110.868 108.800 0.172 0.000 2.484 122 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 122 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 122 G C 1.188 176.193 174.900 0.174 0.000 1.219 122 G CA 1.446 46.635 45.100 0.148 0.000 0.791 122 G HN 0.550 nan 8.290 nan 0.000 0.550 123 N N -0.265 118.557 118.700 0.203 0.000 2.397 123 N HA 0.004 4.744 4.740 -0.000 0.000 0.190 123 N C 2.283 177.997 175.510 0.341 0.000 1.099 123 N CA 0.914 54.111 53.050 0.245 0.000 0.876 123 N CB 0.265 38.896 38.487 0.240 0.000 1.143 123 N HN 0.295 nan 8.380 nan 0.000 0.468 124 V N -1.266 118.795 119.914 0.244 0.000 2.720 124 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 124 V C 1.623 177.758 176.094 0.069 0.000 1.082 124 V CA 1.264 63.581 62.300 0.027 0.000 1.101 124 V CB -1.171 30.439 31.823 -0.354 0.000 0.693 124 V HN -0.071 nan 8.190 nan 0.000 0.479 125 F N 2.381 122.389 119.950 0.097 0.000 2.604 125 F HA 0.309 4.836 4.527 -0.000 0.000 0.298 125 F C 2.317 178.243 175.800 0.211 0.000 1.131 125 F CA 1.111 59.192 58.000 0.135 0.000 1.457 125 F CB -0.574 38.495 39.000 0.115 0.000 1.095 125 F HN 0.339 nan 8.300 nan 0.000 0.574 126 G N -1.663 107.347 108.800 0.350 0.000 3.126 126 G HA2 0.035 3.995 3.960 -0.000 0.000 0.224 126 G HA3 0.035 3.995 3.960 -0.000 0.000 0.224 126 G C 0.141 175.125 174.900 0.141 0.000 1.142 126 G CA -0.222 45.006 45.100 0.214 0.000 0.759 126 G HN 0.013 nan 8.290 nan 0.000 0.550 127 F N 1.508 121.468 119.950 0.015 0.000 2.578 127 F HA 0.179 4.706 4.527 -0.000 0.000 0.381 127 F C 1.764 177.557 175.800 -0.012 0.000 1.069 127 F CA 0.211 58.200 58.000 -0.018 0.000 1.231 127 F CB 1.066 40.026 39.000 -0.068 0.000 1.086 127 F HN -0.044 nan 8.300 nan 0.000 0.564 128 K N 2.686 123.094 120.400 0.013 0.000 2.211 128 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 128 K C 1.909 178.551 176.600 0.071 0.000 1.047 128 K CA 1.267 57.564 56.287 0.018 0.000 0.935 128 K CB -0.125 32.353 32.500 -0.037 0.000 0.728 128 K HN 0.710 nan 8.250 nan 0.000 0.452 129 A N 0.986 123.890 122.820 0.141 0.000 2.206 129 A HA 0.043 4.363 4.320 -0.000 0.000 0.211 129 A C 0.654 178.276 177.584 0.063 0.000 1.158 129 A CA 0.397 52.500 52.037 0.110 0.000 0.761 129 A CB -0.411 18.680 19.000 0.152 0.000 0.801 129 A HN 0.222 nan 8.150 nan 0.000 0.473 130 L N -5.732 115.533 121.223 0.071 0.000 2.323 130 L HA 0.682 5.022 4.340 -0.000 0.000 0.265 130 L C 0.582 177.485 176.870 0.055 0.000 1.012 130 L CA -0.808 54.053 54.840 0.035 0.000 0.820 130 L CB 1.327 43.374 42.059 -0.020 0.000 1.334 130 L HN -0.033 nan 8.230 nan 0.000 0.427 131 R N 1.082 121.613 120.500 0.052 0.000 2.206 131 R HA 0.680 5.019 4.340 -0.000 0.000 0.198 131 R C -0.072 176.280 176.300 0.087 0.000 0.986 131 R CA 0.631 56.764 56.100 0.055 0.000 1.029 131 R CB 0.490 30.816 30.300 0.044 0.000 0.966 131 R HN 0.840 nan 8.270 nan 0.000 0.487 132 A N 0.829 123.727 122.820 0.130 0.000 2.594 132 A HA 0.582 4.902 4.320 -0.000 0.000 0.296 132 A C -2.090 175.598 177.584 0.173 0.000 1.061 132 A CA -0.633 51.574 52.037 0.283 0.000 0.689 132 A CB 1.621 20.755 19.000 0.223 0.000 1.280 132 A HN 0.048 nan 8.150 nan 0.000 0.406 133 L N 0.929 122.244 121.223 0.152 0.000 2.493 133 L HA 0.776 5.116 4.340 -0.000 0.000 0.265 133 L C -0.604 176.163 176.870 -0.173 0.000 0.954 133 L CA -0.111 54.602 54.840 -0.211 0.000 0.844 133 L CB 1.896 43.555 42.059 -0.666 0.000 1.302 133 L HN 0.821 nan 8.230 nan 0.000 0.405 134 R N 4.201 124.701 120.500 0.000 0.000 2.532 134 R HA 0.541 4.881 4.340 -0.000 0.000 0.297 134 R C -1.712 174.655 176.300 0.111 0.000 0.984 134 R CA -0.918 55.261 56.100 0.131 0.000 0.884 134 R CB 1.678 32.033 30.300 0.092 0.000 1.182 134 R HN 0.672 nan 8.270 nan 0.000 0.442 135 L N 4.643 125.966 121.223 0.167 0.000 2.315 135 L HA 0.192 4.532 4.340 -0.000 0.000 0.283 135 L C 0.760 177.526 176.870 -0.174 0.000 1.089 135 L CA 0.628 55.379 54.840 -0.148 0.000 0.833 135 L CB 0.985 42.947 42.059 -0.163 0.000 1.170 135 L HN 0.707 nan 8.230 nan 0.000 0.442 136 E N 2.333 122.324 120.200 -0.348 0.000 2.216 136 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 136 E C -0.214 176.165 176.600 -0.369 0.000 0.973 136 E CA 0.457 56.614 56.400 -0.406 0.000 0.851 136 E CB 0.458 29.644 29.700 -0.856 0.000 0.804 136 E HN 0.679 nan 8.360 nan 0.000 0.477 137 D N -1.070 119.118 120.400 -0.354 0.000 2.653 137 D HA 0.400 5.040 4.640 -0.000 0.000 0.258 137 D C -1.528 174.820 176.300 0.081 0.000 1.252 137 D CA -0.462 53.487 54.000 -0.085 0.000 0.777 137 D CB 1.450 42.222 40.800 -0.047 0.000 1.339 137 D HN -0.154 nan 8.370 nan 0.000 0.422 138 L N 1.296 122.599 121.223 0.133 0.000 2.431 138 L HA 0.481 4.821 4.340 -0.000 0.000 0.266 138 L C -0.310 176.488 176.870 -0.120 0.000 0.978 138 L CA -0.884 53.939 54.840 -0.028 0.000 0.822 138 L CB 2.304 44.284 42.059 -0.131 0.000 1.310 138 L HN 0.181 nan 8.230 nan 0.000 0.409 139 R N 4.382 124.567 120.500 -0.526 0.000 2.204 139 R HA 0.366 4.706 4.340 -0.000 0.000 0.341 139 R C -0.883 175.204 176.300 -0.354 0.000 1.035 139 R CA -0.625 55.176 56.100 -0.498 0.000 0.887 139 R CB 0.387 30.198 30.300 -0.815 0.000 1.114 139 R HN 0.431 nan 8.270 nan 0.000 0.473 140 I N 7.714 128.086 120.570 -0.331 0.000 2.301 140 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 140 I C -1.934 174.038 176.117 -0.241 0.000 1.046 140 I CA -2.745 58.393 61.300 -0.270 0.000 1.282 140 I CB 0.871 38.674 38.000 -0.330 0.000 1.409 140 I HN 0.246 nan 8.210 nan 0.000 0.484 141 P HA 0.240 nan 4.420 nan 0.000 0.274 141 P C -2.270 175.019 177.300 -0.018 0.000 1.231 141 P CA -1.530 61.525 63.100 -0.076 0.000 0.790 141 P CB 0.521 32.203 31.700 -0.031 0.000 0.951 142 P HA -0.216 nan 4.420 nan 0.000 0.217 142 P C 1.498 178.843 177.300 0.076 0.000 1.151 142 P CA 2.308 65.428 63.100 0.034 0.000 0.849 142 P CB -0.457 31.268 31.700 0.041 0.000 0.787 143 A N -2.243 120.627 122.820 0.084 0.000 2.019 143 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 143 A C 2.161 179.863 177.584 0.197 0.000 1.164 143 A CA 1.347 53.452 52.037 0.114 0.000 0.644 143 A CB -1.577 17.481 19.000 0.096 0.000 0.805 143 A HN 0.165 nan 8.150 nan 0.000 0.449 144 Y N -0.196 120.134 120.300 0.051 0.000 2.301 144 Y HA 0.015 4.565 4.550 -0.000 0.000 0.295 144 Y C 2.347 178.389 175.900 0.235 0.000 1.119 144 Y CA 0.847 59.011 58.100 0.106 0.000 1.162 144 Y CB -0.308 38.173 38.460 0.034 0.000 1.046 144 Y HN 0.042 nan 8.280 nan 0.000 0.538 145 V N 0.921 120.910 119.914 0.126 0.000 2.324 145 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 145 V C 2.271 178.478 176.094 0.188 0.000 1.060 145 V CA 2.182 64.549 62.300 0.111 0.000 1.042 145 V CB -0.547 31.326 31.823 0.083 0.000 0.650 145 V HN 0.249 nan 8.190 nan 0.000 0.450 146 K N 0.514 120.992 120.400 0.130 0.000 2.442 146 K HA -0.101 4.219 4.320 -0.000 0.000 0.198 146 K C 2.076 178.710 176.600 0.055 0.000 1.044 146 K CA 1.574 57.919 56.287 0.097 0.000 0.948 146 K CB -0.797 31.749 32.500 0.076 0.000 0.762 146 K HN 0.783 nan 8.250 nan 0.000 0.472 147 T N -2.127 112.432 114.554 0.010 0.000 3.113 147 T HA 0.063 4.413 4.350 -0.000 0.000 0.256 147 T C 0.558 175.059 174.700 -0.332 0.000 1.131 147 T CA -0.077 61.920 62.100 -0.172 0.000 1.074 147 T CB -0.228 68.475 68.868 -0.276 0.000 0.944 147 T HN -0.154 nan 8.240 nan 0.000 0.516 148 F N 0.644 120.516 119.950 -0.130 0.000 2.421 148 F HA 0.517 5.044 4.527 -0.000 0.000 0.337 148 F C 1.387 177.149 175.800 -0.063 0.000 1.105 148 F CA -1.330 56.604 58.000 -0.110 0.000 1.049 148 F CB 1.517 40.438 39.000 -0.132 0.000 1.139 148 F HN -0.259 nan 8.300 nan 0.000 0.479 149 V N 2.438 122.402 119.914 0.084 0.000 2.332 149 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 149 V C 1.406 177.531 176.094 0.051 0.000 1.055 149 V CA 1.637 63.962 62.300 0.042 0.000 1.038 149 V CB -1.376 30.452 31.823 0.009 0.000 0.651 149 V HN 1.164 nan 8.190 nan 0.000 0.450 153 H N -0.645 118.469 119.070 0.073 0.000 1.955 153 H HA 0.488 5.044 4.556 -0.000 0.000 0.196 153 H C 1.038 176.399 175.328 0.054 0.000 0.891 153 H CA 1.157 57.270 56.048 0.109 0.000 1.001 153 H CB 0.484 30.412 29.762 0.275 0.000 1.195 153 H HN 0.310 nan 8.280 nan 0.000 0.384 154 G N 1.135 110.012 108.800 0.129 0.000 2.746 154 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.685 154 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.685 154 G C 0.769 175.691 174.900 0.037 0.000 1.350 154 G CA -0.046 45.076 45.100 0.037 0.000 0.837 154 G HN 0.206 nan 8.290 nan 0.000 0.564 155 I N 0.246 120.818 120.570 0.003 0.000 2.163 155 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 155 I C 2.994 179.130 176.117 0.032 0.000 1.085 155 I CA 2.398 63.698 61.300 -0.001 0.000 1.347 155 I CB -0.310 37.687 38.000 -0.005 0.000 1.044 155 I HN 0.632 nan 8.210 nan 0.000 0.408 156 Q N 0.133 119.969 119.800 0.060 0.000 2.020 156 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 156 Q C 2.314 178.387 176.000 0.121 0.000 0.982 156 Q CA 1.611 57.471 55.803 0.095 0.000 0.838 156 Q CB -0.598 28.193 28.738 0.088 0.000 0.899 156 Q HN 0.347 nan 8.270 nan 0.000 0.423 157 V N 0.758 120.751 119.914 0.132 0.000 2.407 157 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 157 V C 2.194 178.407 176.094 0.199 0.000 1.055 157 V CA 1.975 64.384 62.300 0.181 0.000 1.049 157 V CB -0.562 31.407 31.823 0.243 0.000 0.662 157 V HN 0.443 nan 8.190 nan 0.000 0.455 158 E N 0.316 120.576 120.200 0.099 0.000 2.038 158 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 158 E C 2.523 179.111 176.600 -0.020 0.000 1.000 158 E CA 1.498 57.819 56.400 -0.133 0.000 0.803 158 E CB -0.070 29.355 29.700 -0.458 0.000 0.750 158 E HN 0.498 nan 8.360 nan 0.000 0.448 159 R N 0.349 120.833 120.500 -0.027 0.000 2.091 159 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 159 R C 2.060 178.275 176.300 -0.142 0.000 1.136 159 R CA 1.566 57.593 56.100 -0.122 0.000 0.959 159 R CB -0.232 30.041 30.300 -0.045 0.000 0.856 159 R HN 0.283 nan 8.270 nan 0.000 0.437 160 D N 0.565 121.025 120.400 0.101 0.000 2.117 160 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 160 D C 1.726 178.103 176.300 0.129 0.000 0.987 160 D CA 1.336 55.449 54.000 0.188 0.000 0.829 160 D CB -0.042 40.884 40.800 0.209 0.000 0.961 160 D HN 0.214 nan 8.370 nan 0.000 0.460 161 K N 0.044 120.539 120.400 0.159 0.000 2.155 161 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 161 K C 2.173 178.854 176.600 0.135 0.000 1.052 161 K CA 0.455 56.832 56.287 0.151 0.000 0.948 161 K CB 0.045 32.650 32.500 0.175 0.000 0.728 161 K HN 0.137 nan 8.250 nan 0.000 0.448 162 L N 0.385 121.691 121.223 0.137 0.000 2.418 162 L HA -0.003 4.337 4.340 -0.000 0.000 0.218 162 L C 0.658 177.496 176.870 -0.054 0.000 1.125 162 L CA 0.116 55.002 54.840 0.077 0.000 0.835 162 L CB -0.398 41.710 42.059 0.081 0.000 0.953 162 L HN 0.390 nan 8.230 nan 0.000 0.454 163 N N 1.249 119.861 118.700 -0.145 0.000 2.758 163 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 163 N C -0.537 174.737 175.510 -0.393 0.000 1.076 163 N CA 0.382 53.308 53.050 -0.207 0.000 0.696 163 N CB -0.410 38.082 38.487 0.008 0.000 0.979 163 N HN 0.371 nan 8.380 nan 0.000 0.550 164 K N 1.425 121.426 120.400 -0.665 0.000 2.413 164 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 164 K C -1.355 174.863 176.600 -0.635 0.000 0.946 164 K CA -0.337 55.665 56.287 -0.475 0.000 0.823 164 K CB 1.043 33.393 32.500 -0.249 0.000 1.109 164 K HN 0.116 nan 8.250 nan 0.000 0.427 165 Y N -0.633 119.675 120.300 0.013 0.000 2.562 165 Y HA 0.452 5.002 4.550 -0.000 0.000 0.345 165 Y C 1.029 176.935 175.900 0.009 0.000 1.045 165 Y CA -0.798 57.310 58.100 0.014 0.000 1.028 165 Y CB 2.518 40.988 38.460 0.017 0.000 1.297 165 Y HN 0.741 nan 8.280 nan 0.000 0.463 166 G N 1.253 110.160 108.800 0.179 0.000 2.157 166 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.239 166 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.239 166 G C -0.222 174.716 174.900 0.064 0.000 0.982 166 G CA 0.172 45.334 45.100 0.103 0.000 0.650 166 G HN 0.918 nan 8.290 nan 0.000 0.527 167 R N -1.361 119.171 120.500 0.054 0.000 2.712 167 R HA 0.627 4.967 4.340 -0.000 0.000 0.272 167 R C 0.362 176.677 176.300 0.027 0.000 1.032 167 R CA -0.506 55.616 56.100 0.036 0.000 0.874 167 R CB 0.113 30.427 30.300 0.023 0.000 1.256 167 R HN 0.989 nan 8.270 nan 0.000 0.468 168 G N 1.220 110.037 108.800 0.028 0.000 2.594 168 G HA2 0.365 4.325 3.960 -0.000 0.000 0.243 168 G HA3 0.365 4.325 3.960 -0.000 0.000 0.243 168 G C -0.169 174.733 174.900 0.005 0.000 1.229 168 G CA -0.857 44.253 45.100 0.016 0.000 0.843 168 G HN 0.378 nan 8.290 nan 0.000 0.578 169 L N 0.108 121.330 121.223 -0.002 0.000 2.399 169 L HA 0.424 4.764 4.340 -0.000 0.000 0.266 169 L C 0.196 177.091 176.870 0.042 0.000 1.114 169 L CA -0.487 54.358 54.840 0.008 0.000 0.804 169 L CB 1.038 43.145 42.059 0.079 0.000 1.146 169 L HN 0.214 nan 8.230 nan 0.000 0.451 170 L N 1.411 122.653 121.223 0.031 0.000 2.341 170 L HA 0.717 5.057 4.340 -0.000 0.000 0.278 170 L C 0.257 177.192 176.870 0.108 0.000 1.005 170 L CA -0.275 54.619 54.840 0.090 0.000 0.818 170 L CB 1.797 43.893 42.059 0.062 0.000 1.259 170 L HN 0.724 nan 8.230 nan 0.000 0.418 171 G N 0.825 109.708 108.800 0.139 0.000 3.015 171 G HA2 0.654 4.614 3.960 -0.000 0.000 0.281 171 G HA3 0.654 4.614 3.960 -0.000 0.000 0.281 171 G C -1.890 173.043 174.900 0.055 0.000 1.386 171 G CA -0.523 44.631 45.100 0.091 0.000 0.959 171 G HN 0.693 nan 8.290 nan 0.000 0.522 172 C N -0.201 119.080 119.300 -0.031 0.000 3.178 172 C HA 0.627 5.087 4.460 -0.000 0.000 0.428 172 C C -0.390 174.567 174.990 -0.055 0.000 0.967 172 C CA -0.478 58.539 59.018 -0.002 0.000 1.205 172 C CB 0.480 28.240 27.740 0.033 0.000 1.584 172 C HN 0.848 nan 8.230 nan 0.000 0.591 173 T N 7.118 121.664 114.554 -0.014 0.000 2.780 173 T HA 0.408 4.758 4.350 -0.000 0.000 0.294 173 T C 0.552 175.255 174.700 0.006 0.000 0.949 173 T CA -0.258 61.845 62.100 0.005 0.000 1.074 173 T CB 0.366 69.268 68.868 0.056 0.000 0.910 173 T HN 0.580 nan 8.240 nan 0.000 0.501 174 I N 4.003 124.563 120.570 -0.016 0.000 2.752 174 I HA 0.180 4.350 4.170 -0.000 0.000 0.287 174 I C 0.697 176.796 176.117 -0.030 0.000 1.188 174 I CA 0.251 61.479 61.300 -0.120 0.000 1.427 174 I CB -0.031 37.677 38.000 -0.487 0.000 1.365 174 I HN 0.456 nan 8.210 nan 0.000 0.585 175 K N 6.183 126.564 120.400 -0.031 0.000 2.477 175 K HA 0.555 4.875 4.320 -0.000 0.000 0.255 175 K C -2.447 174.161 176.600 0.014 0.000 0.952 175 K CA -1.588 54.713 56.287 0.023 0.000 0.826 175 K CB 1.664 34.188 32.500 0.040 0.000 1.331 175 K HN 0.282 nan 8.250 nan 0.000 0.437 176 P HA 0.147 nan 4.420 nan 0.000 0.270 176 P C 0.303 177.637 177.300 0.057 0.000 1.223 176 P CA -0.183 62.935 63.100 0.030 0.000 0.785 176 P CB 0.876 32.575 31.700 -0.001 0.000 0.923 177 K N 0.077 120.508 120.400 0.052 0.000 2.020 177 K HA -0.088 4.232 4.320 -0.000 0.000 0.212 177 K C 0.785 177.448 176.600 0.104 0.000 1.050 177 K CA 1.300 57.637 56.287 0.084 0.000 0.929 177 K CB -0.329 32.203 32.500 0.053 0.000 0.714 177 K HN 0.384 nan 8.250 nan 0.000 0.443 178 L N -2.120 119.095 121.223 -0.013 0.000 2.333 178 L HA 0.431 4.771 4.340 -0.000 0.000 0.263 178 L C 0.796 177.354 176.870 -0.520 0.000 1.014 178 L CA -0.329 54.389 54.840 -0.203 0.000 0.820 178 L CB 2.198 44.160 42.059 -0.162 0.000 1.352 178 L HN 0.480 nan 8.230 nan 0.000 0.421 179 G N 0.912 108.934 108.800 -1.297 0.000 2.253 179 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.209 179 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.209 179 G C -0.136 174.579 174.900 -0.309 0.000 0.997 179 G CA -0.575 43.994 45.100 -0.885 0.000 0.640 179 G HN 0.311 nan 8.290 nan 0.000 0.496 180 L N 2.555 123.752 121.223 -0.044 0.000 2.371 180 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 180 L C 1.532 178.599 176.870 0.327 0.000 1.124 180 L CA 0.005 54.953 54.840 0.180 0.000 0.816 180 L CB 1.379 43.613 42.059 0.291 0.000 1.129 180 L HN 0.477 nan 8.230 nan 0.000 0.448 181 S N 1.839 117.675 115.700 0.227 0.000 2.600 181 S HA 0.240 4.710 4.470 -0.000 0.000 0.265 181 S C 1.128 175.839 174.600 0.183 0.000 1.325 181 S CA -0.142 58.175 58.200 0.194 0.000 1.002 181 S CB 1.508 64.765 63.200 0.095 0.000 0.921 181 S HN 0.712 nan 8.310 nan 0.000 0.554 182 A N 1.804 124.715 122.820 0.152 0.000 1.892 182 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 182 A C 2.128 179.728 177.584 0.027 0.000 1.188 182 A CA 2.216 54.374 52.037 0.202 0.000 0.631 182 A CB -1.165 18.047 19.000 0.353 0.000 0.822 182 A HN 0.975 nan 8.150 nan 0.000 0.447 183 K N 0.026 120.195 120.400 -0.384 0.000 2.063 183 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 183 K C 1.652 178.060 176.600 -0.319 0.000 1.048 183 K CA 1.938 57.695 56.287 -0.882 0.000 0.928 183 K CB -0.260 31.762 32.500 -0.796 0.000 0.713 183 K HN 0.436 nan 8.250 nan 0.000 0.442 184 N N -0.575 118.063 118.700 -0.104 0.000 2.331 184 N HA -0.125 4.615 4.740 -0.000 0.000 0.180 184 N C 1.447 176.984 175.510 0.046 0.000 1.019 184 N CA 0.852 53.893 53.050 -0.015 0.000 0.881 184 N CB -0.281 38.220 38.487 0.023 0.000 0.972 184 N HN 0.243 nan 8.380 nan 0.000 0.435 185 Y N 1.302 121.598 120.300 -0.006 0.000 2.128 185 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 185 Y C 2.445 178.347 175.900 0.004 0.000 1.154 185 Y CA 1.887 60.007 58.100 0.033 0.000 1.149 185 Y CB -0.626 37.884 38.460 0.083 0.000 0.976 185 Y HN 0.071 nan 8.280 nan 0.000 0.505 186 G N -0.829 108.058 108.800 0.145 0.000 2.408 186 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 186 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 186 G C 1.739 176.681 174.900 0.071 0.000 1.150 186 G CA 0.722 45.882 45.100 0.099 0.000 0.776 186 G HN 0.325 nan 8.290 nan 0.000 0.542 187 R N 0.593 121.111 120.500 0.030 0.000 2.080 187 R HA -0.049 4.291 4.340 -0.000 0.000 0.236 187 R C 2.815 179.152 176.300 0.060 0.000 1.137 187 R CA 1.757 57.895 56.100 0.064 0.000 0.943 187 R CB -0.479 29.827 30.300 0.009 0.000 0.846 187 R HN 0.251 nan 8.270 nan 0.000 0.431 188 A N 0.194 123.004 122.820 -0.016 0.000 1.933 188 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 188 A C 2.295 179.844 177.584 -0.058 0.000 1.175 188 A CA 1.627 53.627 52.037 -0.061 0.000 0.628 188 A CB -0.498 18.418 19.000 -0.140 0.000 0.814 188 A HN 0.263 nan 8.150 nan 0.000 0.444 189 V N -1.247 118.639 119.914 -0.046 0.000 2.270 189 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 189 V C 2.362 178.482 176.094 0.044 0.000 1.043 189 V CA 2.087 64.381 62.300 -0.010 0.000 1.014 189 V CB -1.032 30.757 31.823 -0.055 0.000 0.645 189 V HN 0.742 nan 8.190 nan 0.000 0.447 190 Y N 1.566 121.852 120.300 -0.023 0.000 2.114 190 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 190 Y C 2.547 178.443 175.900 -0.007 0.000 1.165 190 Y CA 2.027 60.123 58.100 -0.007 0.000 1.148 190 Y CB -0.389 38.074 38.460 0.004 0.000 0.972 190 Y HN 0.291 nan 8.280 nan 0.000 0.504 191 E N -0.469 119.521 120.200 -0.351 0.000 2.110 191 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 191 E C 2.502 178.947 176.600 -0.257 0.000 0.988 191 E CA 1.351 57.503 56.400 -0.414 0.000 0.804 191 E CB -0.895 28.690 29.700 -0.191 0.000 0.745 191 E HN 0.551 nan 8.360 nan 0.000 0.458 192 C N 0.804 120.017 119.300 -0.145 0.000 2.442 192 C HA -0.097 4.363 4.460 -0.000 0.000 0.279 192 C C 2.900 177.833 174.990 -0.094 0.000 1.237 192 C CA 0.454 59.417 59.018 -0.091 0.000 1.722 192 C CB -1.192 26.521 27.740 -0.044 0.000 2.056 192 C HN 0.363 nan 8.230 nan 0.000 0.469 193 L N 1.270 122.447 121.223 -0.077 0.000 2.042 193 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 193 L C 2.888 179.709 176.870 -0.083 0.000 1.076 193 L CA 1.964 56.771 54.840 -0.055 0.000 0.749 193 L CB -0.794 41.266 42.059 0.002 0.000 0.893 193 L HN 0.489 nan 8.230 nan 0.000 0.432 194 R N 0.514 120.920 120.500 -0.156 0.000 2.237 194 R HA -0.071 4.269 4.340 -0.000 0.000 0.219 194 R C 1.850 178.079 176.300 -0.119 0.000 1.080 194 R CA 1.305 57.316 56.100 -0.149 0.000 0.995 194 R CB -0.649 29.465 30.300 -0.311 0.000 0.875 194 R HN 0.281 nan 8.270 nan 0.000 0.462 195 G N -0.686 108.038 108.800 -0.128 0.000 3.042 195 G HA2 0.276 4.236 3.960 -0.000 0.000 0.212 195 G HA3 0.276 4.236 3.960 -0.000 0.000 0.212 195 G C 0.854 175.708 174.900 -0.077 0.000 1.166 195 G CA 0.233 45.272 45.100 -0.102 0.000 0.767 195 G HN 0.569 nan 8.290 nan 0.000 0.546 196 G N -0.710 108.048 108.800 -0.070 0.000 2.370 196 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.174 196 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.174 196 G C 0.232 175.091 174.900 -0.068 0.000 1.002 196 G CA -0.409 44.655 45.100 -0.060 0.000 0.730 196 G HN 0.306 nan 8.290 nan 0.000 0.497 197 L N 1.373 122.554 121.223 -0.069 0.000 2.395 197 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 197 L C 1.040 177.834 176.870 -0.127 0.000 1.133 197 L CA -0.696 54.103 54.840 -0.068 0.000 0.812 197 L CB 0.661 42.700 42.059 -0.034 0.000 1.125 197 L HN -0.005 nan 8.230 nan 0.000 0.452 198 D N 1.395 121.666 120.400 -0.215 0.000 2.183 198 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 198 D C -0.158 175.791 176.300 -0.585 0.000 0.962 198 D CA 1.514 55.225 54.000 -0.481 0.000 0.849 198 D CB 0.318 40.675 40.800 -0.740 0.000 0.978 198 D HN 0.139 nan 8.370 nan 0.000 0.488 199 F N -0.104 119.816 119.950 -0.051 0.000 2.599 199 F HA 0.295 4.822 4.527 -0.000 0.000 0.311 199 F C 0.581 176.239 175.800 -0.237 0.000 1.076 199 F CA -1.072 56.834 58.000 -0.158 0.000 0.937 199 F CB 1.750 40.601 39.000 -0.249 0.000 1.282 199 F HN -0.344 nan 8.300 nan 0.000 0.460 203 D N 1.243 121.776 120.400 0.221 0.000 2.419 203 D HA -0.034 4.606 4.640 -0.000 0.000 0.236 203 D C 1.588 177.885 176.300 -0.005 0.000 1.165 203 D CA 0.098 54.161 54.000 0.104 0.000 0.882 203 D CB 1.024 41.900 40.800 0.125 0.000 1.201 203 D HN 0.412 nan 8.370 nan 0.000 0.443 204 E N 2.545 122.625 120.200 -0.200 0.000 2.130 204 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 204 E C 0.747 177.241 176.600 -0.177 0.000 0.998 204 E CA 1.368 57.525 56.400 -0.406 0.000 0.806 204 E CB -0.472 28.599 29.700 -1.049 0.000 0.738 204 E HN 0.528 nan 8.360 nan 0.000 0.459 205 N N 1.008 119.658 118.700 -0.085 0.000 2.336 205 N HA 0.003 4.743 4.740 -0.000 0.000 0.189 205 N C 0.054 175.597 175.510 0.055 0.000 1.113 205 N CA -0.034 53.007 53.050 -0.015 0.000 0.858 205 N CB 0.061 38.550 38.487 0.004 0.000 0.970 205 N HN -0.032 nan 8.380 nan 0.000 0.471 206 V N 1.860 121.820 119.914 0.077 0.000 2.387 206 V HA 0.168 4.288 4.120 -0.000 0.000 0.260 206 V C 0.278 176.412 176.094 0.068 0.000 1.054 206 V CA -0.131 62.233 62.300 0.108 0.000 0.967 206 V CB -0.394 31.504 31.823 0.126 0.000 1.036 206 V HN 0.324 nan 8.190 nan 0.000 0.481 207 N N 2.629 121.353 118.700 0.040 0.000 2.833 207 N HA 0.259 4.999 4.740 -0.000 0.000 0.168 207 N C -0.255 175.276 175.510 0.036 0.000 1.383 207 N CA -0.389 52.678 53.050 0.028 0.000 1.103 207 N CB 0.635 39.115 38.487 -0.012 0.000 1.235 207 N HN 0.500 nan 8.380 nan 0.000 0.437 208 S N 0.149 115.846 115.700 -0.006 0.000 2.619 208 S HA 0.484 4.954 4.470 -0.000 0.000 0.280 208 S C -1.788 172.737 174.600 -0.125 0.000 1.150 208 S CA -0.388 57.812 58.200 -0.001 0.000 0.978 208 S CB 1.310 64.623 63.200 0.189 0.000 1.041 208 S HN 0.273 nan 8.310 nan 0.000 0.485 209 Q N 3.151 122.766 119.800 -0.308 0.000 2.511 209 Q HA 0.456 4.796 4.340 -0.000 0.000 0.289 209 Q C -2.131 173.605 176.000 -0.440 0.000 1.021 209 Q CA -1.727 53.822 55.803 -0.424 0.000 0.785 209 Q CB 1.816 30.107 28.738 -0.746 0.000 1.472 209 Q HN 0.272 nan 8.270 nan 0.000 0.411 210 P HA -0.185 nan 4.420 nan 0.000 0.216 210 P C 0.591 177.835 177.300 -0.093 0.000 1.150 210 P CA 1.420 64.453 63.100 -0.113 0.000 0.843 210 P CB 0.035 31.741 31.700 0.010 0.000 0.787 211 F N -2.648 117.315 119.950 0.021 0.000 2.558 211 F HA 0.268 4.795 4.527 -0.000 0.000 0.298 211 F C 1.005 176.821 175.800 0.026 0.000 1.119 211 F CA 0.149 58.164 58.000 0.025 0.000 1.451 211 F CB -0.551 38.469 39.000 0.033 0.000 1.091 211 F HN -0.186 nan 8.300 nan 0.000 0.563 212 M N 1.396 120.723 119.600 -0.456 0.000 2.331 212 M HA 0.339 4.819 4.480 -0.000 0.000 0.228 212 M C -1.417 174.724 176.300 -0.266 0.000 0.986 212 M CA -0.541 54.628 55.300 -0.218 0.000 0.972 212 M CB 1.029 33.601 32.600 -0.047 0.000 2.359 212 M HN -0.199 nan 8.290 nan 0.000 0.459 213 R N 3.827 124.231 120.500 -0.161 0.000 2.441 213 R HA 0.227 4.567 4.340 -0.000 0.000 0.284 213 R C 1.093 177.302 176.300 -0.151 0.000 1.070 213 R CA -0.174 55.826 56.100 -0.167 0.000 1.047 213 R CB 0.538 30.715 30.300 -0.206 0.000 1.016 213 R HN 0.944 nan 8.270 nan 0.000 0.477 214 W N 4.264 125.451 121.300 -0.190 0.000 2.338 214 W HA -0.165 4.495 4.660 0.000 0.000 0.304 214 W C 1.098 177.424 176.519 -0.321 0.000 1.212 214 W CA 0.738 57.941 57.345 -0.237 0.000 1.264 214 W CB -0.457 28.785 29.460 -0.364 0.000 1.142 214 W HN 0.547 nan 8.180 nan 0.000 0.512 215 R N 0.990 120.717 120.500 -1.288 0.000 2.115 215 R HA -0.127 4.213 4.340 -0.000 0.000 0.230 215 R C 1.812 177.847 176.300 -0.441 0.000 1.111 215 R CA 1.887 57.276 56.100 -1.185 0.000 0.976 215 R CB -0.303 29.081 30.300 -1.526 0.000 0.870 215 R HN 0.016 nan 8.270 nan 0.000 0.445 216 D N -0.027 120.181 120.400 -0.321 0.000 2.097 216 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 216 D C 1.841 178.188 176.300 0.079 0.000 0.989 216 D CA 1.045 54.970 54.000 -0.126 0.000 0.827 216 D CB -0.242 40.549 40.800 -0.015 0.000 0.966 216 D HN 0.221 nan 8.370 nan 0.000 0.456 217 R N -0.194 120.397 120.500 0.152 0.000 2.080 217 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 217 R C 2.287 178.797 176.300 0.350 0.000 1.137 217 R CA 1.199 57.461 56.100 0.271 0.000 0.943 217 R CB -0.383 30.038 30.300 0.202 0.000 0.846 217 R HN 0.033 nan 8.270 nan 0.000 0.431 218 F N 0.737 120.732 119.950 0.075 0.000 2.120 218 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 218 F C 2.164 177.983 175.800 0.032 0.000 1.095 218 F CA 1.050 59.109 58.000 0.099 0.000 1.249 218 F CB -0.828 38.275 39.000 0.171 0.000 0.995 218 F HN 0.065 nan 8.300 nan 0.000 0.480 219 L N -1.410 119.895 121.223 0.136 0.000 1.994 219 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 219 L C 2.327 179.164 176.870 -0.055 0.000 1.071 219 L CA 1.584 56.398 54.840 -0.044 0.000 0.745 219 L CB -0.965 40.944 42.059 -0.250 0.000 0.892 219 L HN -0.047 nan 8.230 nan 0.000 0.431 220 F N -1.414 118.574 119.950 0.064 0.000 2.171 220 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 220 F C 2.420 178.235 175.800 0.025 0.000 1.090 220 F CA 1.127 59.155 58.000 0.047 0.000 1.293 220 F CB -1.092 37.944 39.000 0.060 0.000 1.013 220 F HN -0.169 nan 8.300 nan 0.000 0.486 221 V N -0.238 119.783 119.914 0.177 0.000 2.358 221 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 221 V C 2.586 178.662 176.094 -0.030 0.000 1.047 221 V CA 1.632 63.934 62.300 0.003 0.000 1.035 221 V CB -1.304 30.422 31.823 -0.162 0.000 0.658 221 V HN 0.345 nan 8.190 nan 0.000 0.452 222 A N -0.480 122.338 122.820 -0.005 0.000 1.883 222 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 222 A C 2.285 179.865 177.584 -0.007 0.000 1.186 222 A CA 2.184 54.186 52.037 -0.059 0.000 0.624 222 A CB -0.592 18.452 19.000 0.073 0.000 0.822 222 A HN 0.619 nan 8.150 nan 0.000 0.444 223 E N -0.280 119.980 120.200 0.100 0.000 2.085 223 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 223 E C 2.165 178.815 176.600 0.082 0.000 0.994 223 E CA 1.163 57.643 56.400 0.133 0.000 0.801 223 E CB -0.247 29.533 29.700 0.134 0.000 0.743 223 E HN 0.563 nan 8.360 nan 0.000 0.453 224 A N 0.915 123.773 122.820 0.064 0.000 1.898 224 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 224 A C 2.151 179.782 177.584 0.078 0.000 1.181 224 A CA 1.171 53.258 52.037 0.084 0.000 0.620 224 A CB -0.563 18.505 19.000 0.112 0.000 0.819 224 A HN 0.301 nan 8.150 nan 0.000 0.442 225 I N -1.673 118.871 120.570 -0.043 0.000 2.163 225 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 225 I C 2.320 178.389 176.117 -0.081 0.000 1.085 225 I CA 1.509 62.739 61.300 -0.116 0.000 1.347 225 I CB -0.426 37.387 38.000 -0.312 0.000 1.044 225 I HN 0.390 nan 8.210 nan 0.000 0.408 226 Y N 0.634 120.977 120.300 0.071 0.000 2.314 226 Y HA -0.160 4.390 4.550 -0.000 0.000 0.293 226 Y C 2.508 178.436 175.900 0.046 0.000 1.129 226 Y CA 0.934 59.065 58.100 0.052 0.000 1.201 226 Y CB -0.632 37.849 38.460 0.035 0.000 0.999 226 Y HN 0.092 nan 8.280 nan 0.000 0.541 227 K N 0.305 120.803 120.400 0.163 0.000 2.025 227 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 227 K C 2.307 179.020 176.600 0.188 0.000 1.049 227 K CA 1.176 57.512 56.287 0.082 0.000 0.933 227 K CB -0.256 32.154 32.500 -0.150 0.000 0.714 227 K HN 0.218 nan 8.250 nan 0.000 0.438 228 A N 1.035 124.018 122.820 0.271 0.000 1.933 228 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 228 A C 2.073 179.741 177.584 0.139 0.000 1.175 228 A CA 1.590 53.777 52.037 0.250 0.000 0.628 228 A CB -0.561 18.553 19.000 0.189 0.000 0.814 228 A HN 0.550 nan 8.150 nan 0.000 0.444 229 Q N -0.565 119.312 119.800 0.129 0.000 2.050 229 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 229 Q C 2.221 178.284 176.000 0.105 0.000 0.980 229 Q CA 1.586 57.455 55.803 0.111 0.000 0.840 229 Q CB -0.347 28.480 28.738 0.148 0.000 0.898 229 Q HN 0.603 nan 8.270 nan 0.000 0.424 230 A N 0.738 123.630 122.820 0.120 0.000 1.902 230 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 230 A C 1.888 179.520 177.584 0.079 0.000 1.181 230 A CA 1.738 53.828 52.037 0.089 0.000 0.623 230 A CB -0.686 18.362 19.000 0.080 0.000 0.818 230 A HN 0.628 nan 8.150 nan 0.000 0.443 231 E N -0.479 119.781 120.200 0.101 0.000 2.072 231 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 231 E C 2.017 178.657 176.600 0.067 0.000 0.985 231 E CA 1.813 58.271 56.400 0.097 0.000 0.801 231 E CB -0.089 29.704 29.700 0.155 0.000 0.750 231 E HN 0.727 nan 8.360 nan 0.000 0.452 232 T N -3.862 110.728 114.554 0.060 0.000 3.044 232 T HA 0.233 4.583 4.350 -0.000 0.000 0.255 232 T C 1.589 176.309 174.700 0.032 0.000 1.073 232 T CA 0.675 62.796 62.100 0.036 0.000 1.125 232 T CB 0.421 69.301 68.868 0.019 0.000 0.908 232 T HN 0.347 nan 8.240 nan 0.000 0.480 233 G N 1.308 110.132 108.800 0.040 0.000 2.184 233 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 233 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 233 G C -0.231 174.686 174.900 0.028 0.000 0.975 233 G CA 0.277 45.399 45.100 0.036 0.000 0.642 233 G HN 0.680 nan 8.290 nan 0.000 0.536 234 E N -0.271 119.941 120.200 0.019 0.000 2.202 234 E HA 0.530 4.880 4.350 -0.000 0.000 0.272 234 E C 0.320 176.922 176.600 0.004 0.000 0.951 234 E CA -1.045 55.355 56.400 0.001 0.000 0.813 234 E CB 2.425 32.111 29.700 -0.025 0.000 1.151 234 E HN 0.073 nan 8.360 nan 0.000 0.398 235 V N 3.727 123.639 119.914 -0.003 0.000 2.617 235 V HA -0.029 4.091 4.120 -0.000 0.000 0.304 235 V C 0.288 176.363 176.094 -0.032 0.000 1.040 235 V CA 0.495 62.803 62.300 0.012 0.000 1.149 235 V CB -0.097 31.741 31.823 0.025 0.000 0.914 235 V HN 0.528 nan 8.190 nan 0.000 0.487 236 K N 3.092 123.497 120.400 0.008 0.000 2.340 236 K HA 0.839 5.159 4.320 -0.000 0.000 0.244 236 K C 0.000 176.649 176.600 0.081 0.000 0.973 236 K CA -0.441 55.839 56.287 -0.012 0.000 0.828 236 K CB 2.431 34.934 32.500 0.005 0.000 1.226 236 K HN 0.842 nan 8.250 nan 0.000 0.437 237 G N 0.130 109.038 108.800 0.180 0.000 2.692 237 G HA2 0.391 4.351 3.960 -0.000 0.000 0.291 237 G HA3 0.391 4.351 3.960 -0.000 0.000 0.291 237 G C -1.922 173.187 174.900 0.348 0.000 1.423 237 G CA -0.291 45.024 45.100 0.358 0.000 0.843 237 G HN 0.548 nan 8.290 nan 0.000 0.486 238 H N 0.525 119.673 119.070 0.131 0.000 2.840 238 H HA 0.330 4.886 4.556 -0.000 0.000 0.340 238 H C -1.104 174.250 175.328 0.043 0.000 1.004 238 H CA -0.564 55.488 56.048 0.006 0.000 1.288 238 H CB 1.394 31.152 29.762 -0.008 0.000 1.607 238 H HN 0.372 nan 8.280 nan 0.000 0.522 239 Y N 5.507 125.549 120.300 -0.431 0.000 2.674 239 Y HA 0.115 4.665 4.550 -0.000 0.000 0.354 239 Y C 0.644 176.415 175.900 -0.215 0.000 1.089 239 Y CA -0.564 57.351 58.100 -0.309 0.000 1.444 239 Y CB -0.542 37.695 38.460 -0.372 0.000 1.187 239 Y HN 0.328 nan 8.280 nan 0.000 0.523 240 L N 3.843 125.084 121.223 0.029 0.000 2.319 240 L HA 0.193 4.533 4.340 -0.000 0.000 0.280 240 L C 0.630 177.506 176.870 0.010 0.000 1.099 240 L CA -0.081 54.693 54.840 -0.111 0.000 0.828 240 L CB 0.477 42.114 42.059 -0.704 0.000 1.150 240 L HN 0.623 nan 8.230 nan 0.000 0.442 241 N N 1.894 120.683 118.700 0.147 0.000 2.431 241 N HA 0.162 4.902 4.740 -0.000 0.000 0.265 241 N C 0.571 176.219 175.510 0.230 0.000 1.184 241 N CA -0.077 53.083 53.050 0.183 0.000 0.943 241 N CB 1.067 39.647 38.487 0.155 0.000 1.080 241 N HN 0.771 nan 8.380 nan 0.000 0.477 242 A N 2.692 125.603 122.820 0.153 0.000 2.267 242 A HA 0.075 4.395 4.320 -0.000 0.000 0.213 242 A C 0.708 178.307 177.584 0.024 0.000 1.192 242 A CA 0.001 52.070 52.037 0.052 0.000 0.851 242 A CB 0.083 19.084 19.000 0.002 0.000 0.881 242 A HN 0.586 nan 8.150 nan 0.000 0.494 243 T N 1.800 116.426 114.554 0.119 0.000 2.905 243 T HA 0.436 4.786 4.350 -0.000 0.000 0.299 243 T C 0.185 174.877 174.700 -0.014 0.000 1.024 243 T CA 0.999 63.163 62.100 0.107 0.000 1.151 243 T CB 0.588 69.459 68.868 0.004 0.000 0.987 243 T HN 0.783 nan 8.240 nan 0.000 0.535 244 A N 2.333 125.141 122.820 -0.021 0.000 2.599 244 A HA 0.780 5.100 4.320 -0.000 0.000 0.290 244 A C 1.235 178.788 177.584 -0.052 0.000 1.101 244 A CA -0.292 51.698 52.037 -0.079 0.000 0.674 244 A CB 0.609 19.517 19.000 -0.154 0.000 1.277 244 A HN 0.758 nan 8.150 nan 0.000 0.419 245 G N -0.591 108.173 108.800 -0.060 0.000 2.421 245 G HA2 0.327 4.287 3.960 -0.000 0.000 0.217 245 G HA3 0.327 4.287 3.960 -0.000 0.000 0.217 245 G C 0.712 175.588 174.900 -0.040 0.000 1.143 245 G CA 1.866 46.940 45.100 -0.043 0.000 0.784 245 G HN 1.654 nan 8.290 nan 0.000 0.541 246 T N -4.215 110.307 114.554 -0.054 0.000 2.906 246 T HA 0.317 4.667 4.350 -0.000 0.000 0.295 246 T C 0.931 175.591 174.700 -0.066 0.000 1.075 246 T CA -0.254 61.817 62.100 -0.049 0.000 1.005 246 T CB 1.415 70.255 68.868 -0.046 0.000 1.136 246 T HN -0.065 nan 8.240 nan 0.000 0.498 247 C N 0.776 120.042 119.300 -0.057 0.000 2.413 247 C HA -0.050 4.410 4.460 -0.000 0.000 0.276 247 C C 2.648 177.576 174.990 -0.102 0.000 1.248 247 C CA 1.089 60.061 59.018 -0.076 0.000 1.742 247 C CB -1.348 26.359 27.740 -0.054 0.000 2.017 247 C HN 1.025 nan 8.230 nan 0.000 0.481 248 E N 0.777 120.926 120.200 -0.084 0.000 2.077 248 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 248 E C 2.222 178.747 176.600 -0.125 0.000 0.989 248 E CA 1.008 57.355 56.400 -0.088 0.000 0.800 248 E CB -0.289 29.377 29.700 -0.057 0.000 0.746 248 E HN 0.541 nan 8.360 nan 0.000 0.452 249 E N 0.122 120.239 120.200 -0.137 0.000 2.072 249 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 249 E C 2.025 178.440 176.600 -0.309 0.000 0.985 249 E CA 0.743 57.018 56.400 -0.208 0.000 0.801 249 E CB -0.280 29.310 29.700 -0.183 0.000 0.750 249 E HN 0.323 nan 8.360 nan 0.000 0.452 250 M N -0.147 119.310 119.600 -0.239 0.000 2.080 250 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 250 M C 1.962 178.083 176.300 -0.299 0.000 1.068 250 M CA 1.465 56.615 55.300 -0.250 0.000 1.109 250 M CB -0.013 32.477 32.600 -0.184 0.000 1.342 250 M HN 0.032 nan 8.290 nan 0.000 0.405 251 M N 0.041 119.473 119.600 -0.281 0.000 2.159 251 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 251 M C 1.994 178.100 176.300 -0.323 0.000 1.063 251 M CA 1.692 56.783 55.300 -0.348 0.000 1.110 251 M CB -1.247 31.190 32.600 -0.272 0.000 1.374 251 M HN 0.267 nan 8.290 nan 0.000 0.411 252 K N -0.092 120.154 120.400 -0.257 0.000 2.074 252 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 252 K C 2.138 178.572 176.600 -0.277 0.000 1.048 252 K CA 1.492 57.663 56.287 -0.194 0.000 0.926 252 K CB 0.002 32.418 32.500 -0.140 0.000 0.713 252 K HN 0.275 nan 8.250 nan 0.000 0.444 253 R N -0.395 119.765 120.500 -0.567 0.000 2.075 253 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 253 R C 2.338 178.610 176.300 -0.046 0.000 1.126 253 R CA 1.148 56.857 56.100 -0.651 0.000 0.963 253 R CB -0.267 29.521 30.300 -0.854 0.000 0.858 253 R HN 0.175 nan 8.270 nan 0.000 0.435 254 A N 1.165 123.895 122.820 -0.149 0.000 1.902 254 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 254 A C 1.402 178.983 177.584 -0.006 0.000 1.181 254 A CA 0.808 52.784 52.037 -0.102 0.000 0.623 254 A CB -0.451 18.315 19.000 -0.391 0.000 0.818 254 A HN 0.050 nan 8.150 nan 0.000 0.443 258 K N 0.796 121.321 120.400 0.210 0.000 2.063 258 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 258 K C 1.438 178.125 176.600 0.144 0.000 1.048 258 K CA 2.009 58.401 56.287 0.175 0.000 0.928 258 K CB -0.150 32.486 32.500 0.227 0.000 0.713 258 K HN 0.625 nan 8.250 nan 0.000 0.442 259 E N 0.301 120.596 120.200 0.158 0.000 2.274 259 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 259 E C 1.821 178.497 176.600 0.127 0.000 0.996 259 E CA 0.538 57.014 56.400 0.127 0.000 0.840 259 E CB 0.092 29.864 29.700 0.120 0.000 0.772 259 E HN 0.317 nan 8.360 nan 0.000 0.491 260 L N -0.489 120.830 121.223 0.161 0.000 2.554 260 L HA 0.108 4.448 4.340 -0.000 0.000 0.226 260 L C 1.466 178.467 176.870 0.217 0.000 1.137 260 L CA 0.395 55.344 54.840 0.182 0.000 0.863 260 L CB -0.038 42.139 42.059 0.197 0.000 0.985 260 L HN 0.263 nan 8.230 nan 0.000 0.451 261 G N 0.654 109.556 108.800 0.170 0.000 2.155 261 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 261 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 261 G C 0.449 175.464 174.900 0.192 0.000 0.983 261 G CA 0.357 45.557 45.100 0.167 0.000 0.676 261 G HN 0.294 nan 8.290 nan 0.000 0.528 262 V N -2.026 117.976 119.914 0.146 0.000 2.924 262 V HA 0.638 4.758 4.120 -0.000 0.000 0.305 262 V C 0.109 176.232 176.094 0.048 0.000 1.073 262 V CA -0.732 61.608 62.300 0.067 0.000 1.098 262 V CB 1.127 32.952 31.823 0.003 0.000 1.000 262 V HN 0.063 nan 8.190 nan 0.000 0.484 263 P HA 0.202 nan 4.420 nan 0.000 0.222 263 P C 0.185 177.503 177.300 0.030 0.000 1.153 263 P CA 0.887 63.998 63.100 0.018 0.000 0.798 263 P CB 0.470 32.261 31.700 0.152 0.000 0.796 264 I N -0.250 120.381 120.570 0.102 0.000 2.692 264 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 264 I C -0.959 175.196 176.117 0.064 0.000 1.200 264 I CA -1.607 59.759 61.300 0.109 0.000 1.036 264 I CB 2.309 40.397 38.000 0.146 0.000 1.258 264 I HN -0.244 nan 8.210 nan 0.000 0.421 265 I N 4.588 125.182 120.570 0.039 0.000 3.023 265 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 265 I C -0.823 175.312 176.117 0.029 0.000 1.056 265 I CA -0.952 60.370 61.300 0.037 0.000 1.033 265 I CB 2.141 40.174 38.000 0.055 0.000 1.233 265 I HN 0.706 nan 8.210 nan 0.000 0.462 266 M N 1.689 121.341 119.600 0.086 0.000 2.690 266 M HA 0.640 5.120 4.480 -0.000 0.000 0.302 266 M C -1.472 174.941 176.300 0.188 0.000 1.234 266 M CA -0.550 54.833 55.300 0.138 0.000 0.853 266 M CB 2.179 34.920 32.600 0.234 0.000 1.748 266 M HN 0.774 nan 8.290 nan 0.000 0.469 267 H N -0.295 118.807 119.070 0.054 0.000 2.954 267 H HA 0.443 4.998 4.556 -0.000 0.000 0.361 267 H C -1.975 173.392 175.328 0.065 0.000 1.122 267 H CA -0.576 55.492 56.048 0.033 0.000 1.217 267 H CB 1.746 31.513 29.762 0.007 0.000 1.776 267 H HN 0.763 nan 8.280 nan 0.000 0.533 268 D N 5.103 125.240 120.400 -0.439 0.000 2.441 268 D HA 0.001 4.641 4.640 -0.000 0.000 0.221 268 D C 0.777 176.763 176.300 -0.522 0.000 1.156 268 D CA -0.191 53.621 54.000 -0.314 0.000 0.896 268 D CB -0.003 40.652 40.800 -0.241 0.000 1.028 268 D HN 0.634 nan 8.370 nan 0.000 0.509 269 Y N 1.102 121.138 120.300 -0.440 0.000 2.352 269 Y HA -0.051 4.499 4.550 -0.000 0.000 0.292 269 Y C 1.348 176.965 175.900 -0.471 0.000 1.136 269 Y CA 0.831 58.691 58.100 -0.399 0.000 1.227 269 Y CB -0.447 37.865 38.460 -0.247 0.000 0.991 269 Y HN 0.225 nan 8.280 nan 0.000 0.545 270 L N 0.396 121.116 121.223 -0.837 0.000 2.202 270 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 270 L C 2.645 179.259 176.870 -0.426 0.000 1.083 270 L CA 1.438 55.809 54.840 -0.781 0.000 0.790 270 L CB -0.769 40.848 42.059 -0.736 0.000 0.942 270 L HN 0.409 nan 8.230 nan 0.000 0.452 271 T N -3.335 111.024 114.554 -0.325 0.000 2.942 271 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 271 T C 1.896 176.482 174.700 -0.190 0.000 1.062 271 T CA 0.861 62.831 62.100 -0.217 0.000 1.139 271 T CB -0.556 68.211 68.868 -0.169 0.000 0.883 271 T HN 0.319 nan 8.240 nan 0.000 0.468 272 G N 1.389 110.041 108.800 -0.246 0.000 2.394 272 G HA2 0.429 4.389 3.960 -0.000 0.000 0.214 272 G HA3 0.429 4.389 3.960 -0.000 0.000 0.214 272 G C 0.865 175.735 174.900 -0.049 0.000 1.176 272 G CA 0.233 45.266 45.100 -0.112 0.000 0.786 272 G HN 1.255 nan 8.290 nan 0.000 0.533 273 G N -1.960 106.757 108.800 -0.138 0.000 2.587 273 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.686 273 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.686 273 G C 0.127 174.983 174.900 -0.073 0.000 1.236 273 G CA -0.173 44.829 45.100 -0.162 0.000 0.820 273 G HN 0.085 nan 8.290 nan 0.000 0.645 274 F N 0.652 120.603 119.950 0.002 0.000 2.171 274 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 274 F C 3.114 178.937 175.800 0.039 0.000 1.090 274 F CA 2.348 60.360 58.000 0.021 0.000 1.293 274 F CB -0.579 38.377 39.000 -0.072 0.000 1.013 274 F HN 0.562 nan 8.300 nan 0.000 0.486 275 T N -0.194 114.478 114.554 0.196 0.000 2.674 275 T HA -0.198 4.152 4.350 -0.000 0.000 0.265 275 T C 2.323 177.068 174.700 0.075 0.000 1.039 275 T CA 1.470 63.641 62.100 0.119 0.000 1.150 275 T CB -0.729 68.189 68.868 0.083 0.000 0.864 275 T HN 0.283 nan 8.240 nan 0.000 0.427 276 A N 1.985 124.842 122.820 0.061 0.000 1.933 276 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 276 A C 2.262 179.811 177.584 -0.058 0.000 1.175 276 A CA 1.683 53.722 52.037 0.002 0.000 0.628 276 A CB -0.814 18.204 19.000 0.030 0.000 0.814 276 A HN 0.556 nan 8.150 nan 0.000 0.444 277 N N -0.534 118.205 118.700 0.064 0.000 2.120 277 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 277 N C 1.628 177.154 175.510 0.026 0.000 1.024 277 N CA 2.050 55.130 53.050 0.050 0.000 0.852 277 N CB -0.172 38.471 38.487 0.261 0.000 1.003 277 N HN 0.439 nan 8.380 nan 0.000 0.424 278 T N 0.105 114.710 114.554 0.086 0.000 2.746 278 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 278 T C 2.140 176.858 174.700 0.030 0.000 1.039 278 T CA 1.241 63.386 62.100 0.075 0.000 1.142 278 T CB -0.345 68.588 68.868 0.108 0.000 0.866 278 T HN 0.194 nan 8.240 nan 0.000 0.444 279 S N 1.238 116.944 115.700 0.011 0.000 2.359 279 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 279 S C 1.944 176.541 174.600 -0.005 0.000 1.035 279 S CA 0.916 59.115 58.200 -0.002 0.000 1.018 279 S CB -0.551 62.635 63.200 -0.023 0.000 0.876 279 S HN 0.244 nan 8.310 nan 0.000 0.448 280 L N 1.742 122.921 121.223 -0.073 0.000 2.046 280 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 280 L C 2.379 179.258 176.870 0.014 0.000 1.077 280 L CA 1.940 56.731 54.840 -0.080 0.000 0.747 280 L CB -1.118 40.783 42.059 -0.263 0.000 0.896 280 L HN 0.263 nan 8.230 nan 0.000 0.432 281 A N -0.484 122.332 122.820 -0.007 0.000 1.933 281 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 281 A C 2.280 179.865 177.584 0.002 0.000 1.175 281 A CA 2.091 54.127 52.037 -0.001 0.000 0.628 281 A CB -0.844 18.151 19.000 -0.008 0.000 0.814 281 A HN 0.508 nan 8.150 nan 0.000 0.444 282 I N -2.186 118.395 120.570 0.018 0.000 2.252 282 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 282 I C 2.449 178.578 176.117 0.020 0.000 1.102 282 I CA 1.700 63.005 61.300 0.008 0.000 1.385 282 I CB -0.403 37.607 38.000 0.016 0.000 1.064 282 I HN 0.546 nan 8.210 nan 0.000 0.414 283 Y N 1.002 121.277 120.300 -0.042 0.000 2.181 283 Y HA -0.334 4.216 4.550 -0.000 0.000 0.288 283 Y C 2.741 178.628 175.900 -0.022 0.000 1.146 283 Y CA 1.699 59.780 58.100 -0.031 0.000 1.164 283 Y CB -0.387 38.052 38.460 -0.036 0.000 0.982 283 Y HN 0.189 nan 8.280 nan 0.000 0.515 284 C N 0.208 119.575 119.300 0.112 0.000 2.429 284 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 284 C C 2.747 177.707 174.990 -0.050 0.000 1.262 284 C CA 1.477 60.532 59.018 0.062 0.000 1.733 284 C CB -1.240 26.564 27.740 0.106 0.000 2.010 284 C HN 0.592 nan 8.230 nan 0.000 0.483 285 R N 1.831 122.254 120.500 -0.128 0.000 2.083 285 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 285 R C 1.490 177.706 176.300 -0.139 0.000 1.137 285 R CA 2.112 58.093 56.100 -0.199 0.000 0.951 285 R CB -0.896 29.304 30.300 -0.166 0.000 0.851 285 R HN 0.443 nan 8.270 nan 0.000 0.434 286 D N -0.360 119.940 120.400 -0.166 0.000 2.312 286 D HA -0.056 4.584 4.640 -0.000 0.000 0.211 286 D C 0.474 176.637 176.300 -0.228 0.000 0.964 286 D CA 0.897 54.787 54.000 -0.183 0.000 0.877 286 D CB -0.007 40.677 40.800 -0.194 0.000 0.924 286 D HN 0.380 nan 8.370 nan 0.000 0.515 287 N N -0.780 117.745 118.700 -0.291 0.000 2.159 287 N HA 0.122 4.862 4.740 -0.000 0.000 0.217 287 N C 0.798 176.238 175.510 -0.117 0.000 1.223 287 N CA 0.380 53.269 53.050 -0.269 0.000 0.896 287 N CB 1.902 40.075 38.487 -0.523 0.000 1.064 287 N HN 0.063 nan 8.380 nan 0.000 0.518 288 G N 1.783 110.564 108.800 -0.031 0.000 2.221 288 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.265 288 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.265 288 G C -0.223 174.613 174.900 -0.107 0.000 1.041 288 G CA 0.059 45.168 45.100 0.014 0.000 0.807 288 G HN 0.239 nan 8.290 nan 0.000 0.502 289 L N -0.224 121.015 121.223 0.026 0.000 2.309 289 L HA 0.613 4.953 4.340 -0.000 0.000 0.282 289 L C 0.928 177.841 176.870 0.073 0.000 1.036 289 L CA -1.123 53.698 54.840 -0.032 0.000 0.806 289 L CB 0.943 43.054 42.059 0.086 0.000 1.220 289 L HN 0.150 nan 8.230 nan 0.000 0.429 290 F N 3.196 123.143 119.950 -0.006 0.000 2.459 290 F HA 0.185 4.712 4.527 -0.000 0.000 0.346 290 F C 0.157 175.904 175.800 -0.088 0.000 1.128 290 F CA -0.537 57.435 58.000 -0.046 0.000 1.268 290 F CB 0.922 39.809 39.000 -0.189 0.000 1.161 290 F HN 0.236 nan 8.300 nan 0.000 0.583 291 L N 3.435 124.707 121.223 0.082 0.000 2.377 291 L HA 0.314 4.654 4.340 -0.000 0.000 0.270 291 L C -1.063 175.675 176.870 -0.219 0.000 0.991 291 L CA -0.507 54.306 54.840 -0.046 0.000 0.851 291 L CB 0.670 42.730 42.059 0.002 0.000 1.218 291 L HN 0.515 nan 8.230 nan 0.000 0.420 292 H N 5.445 124.263 119.070 -0.419 0.000 2.562 292 H HA 0.553 5.109 4.556 -0.000 0.000 0.314 292 H C -0.808 174.412 175.328 -0.181 0.000 1.079 292 H CA -0.493 55.248 56.048 -0.511 0.000 1.349 292 H CB 0.735 29.894 29.762 -1.005 0.000 1.432 292 H HN 0.504 nan 8.280 nan 0.000 0.479 293 I N 5.860 126.100 120.570 -0.549 0.000 2.321 293 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 293 I C 0.245 176.189 176.117 -0.289 0.000 0.998 293 I CA -0.388 60.733 61.300 -0.299 0.000 1.227 293 I CB 0.760 38.572 38.000 -0.313 0.000 1.368 293 I HN 0.722 nan 8.210 nan 0.000 0.466 294 H N 7.528 126.501 119.070 -0.162 0.000 2.473 294 H HA 0.302 4.858 4.556 -0.000 0.000 0.327 294 H C 0.408 175.696 175.328 -0.067 0.000 1.105 294 H CA -0.380 55.528 56.048 -0.232 0.000 1.280 294 H CB 1.406 31.065 29.762 -0.172 0.000 1.450 294 H HN 0.579 nan 8.280 nan 0.000 0.492 295 R N 3.026 123.336 120.500 -0.316 0.000 2.480 295 R HA 0.397 4.737 4.340 -0.000 0.000 0.277 295 R C 0.246 176.563 176.300 0.028 0.000 1.008 295 R CA -0.377 55.713 56.100 -0.016 0.000 1.090 295 R CB 0.015 30.280 30.300 -0.059 0.000 1.234 295 R HN 0.386 nan 8.270 nan 0.000 0.549 296 A N 1.683 124.630 122.820 0.212 0.000 2.600 296 A HA -0.023 4.297 4.320 -0.000 0.000 0.244 296 A C 0.966 178.547 177.584 -0.004 0.000 1.016 296 A CA 1.138 53.283 52.037 0.180 0.000 0.778 296 A CB -0.266 18.802 19.000 0.114 0.000 0.920 296 A HN 0.861 nan 8.150 nan 0.000 0.513 297 M N 0.341 119.920 119.600 -0.035 0.000 3.023 297 M HA -0.300 4.180 4.480 -0.000 0.000 0.214 297 M C 1.084 177.315 176.300 -0.116 0.000 0.575 297 M CA 1.858 57.098 55.300 -0.101 0.000 0.820 297 M CB -1.995 30.532 32.600 -0.122 0.000 2.925 297 M HN 1.296 nan 8.290 nan 0.000 0.297 298 H N -0.623 118.374 119.070 -0.122 0.000 2.353 298 H HA 0.156 4.712 4.556 -0.000 0.000 0.298 298 H C 1.691 176.980 175.328 -0.065 0.000 1.103 298 H CA 2.194 58.197 56.048 -0.076 0.000 1.293 298 H CB -0.583 29.163 29.762 -0.027 0.000 1.372 298 H HN 0.493 nan 8.280 nan 0.000 0.501 299 A N 1.069 123.360 122.820 -0.881 0.000 2.119 299 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 299 A C 2.474 179.911 177.584 -0.246 0.000 1.153 299 A CA 0.977 52.670 52.037 -0.573 0.000 0.692 299 A CB -0.674 17.965 19.000 -0.602 0.000 0.799 299 A HN 0.367 nan 8.150 nan 0.000 0.458 300 V N -0.216 119.583 119.914 -0.192 0.000 2.490 300 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 300 V C 2.203 178.265 176.094 -0.053 0.000 1.061 300 V CA 2.124 64.364 62.300 -0.100 0.000 1.064 300 V CB -0.490 31.282 31.823 -0.086 0.000 0.670 300 V HN 0.625 nan 8.190 nan 0.000 0.461 301 I N 0.489 121.030 120.570 -0.049 0.000 2.927 301 I HA -0.009 4.161 4.170 -0.000 0.000 0.268 301 I C 1.714 177.841 176.117 0.016 0.000 1.153 301 I CA 1.072 62.368 61.300 -0.005 0.000 1.459 301 I CB -0.079 37.927 38.000 0.009 0.000 1.149 301 I HN 0.447 nan 8.210 nan 0.000 0.443 302 D N -0.352 120.050 120.400 0.003 0.000 2.433 302 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 302 D C 1.832 178.124 176.300 -0.014 0.000 1.114 302 D CA -0.020 53.989 54.000 0.015 0.000 0.837 302 D CB 0.059 40.904 40.800 0.074 0.000 0.984 302 D HN -0.057 nan 8.370 nan 0.000 0.505 303 R N 0.305 120.790 120.500 -0.024 0.000 2.057 303 R HA 0.050 4.390 4.340 -0.000 0.000 0.229 303 R C 0.458 176.777 176.300 0.031 0.000 1.136 303 R CA 1.118 57.206 56.100 -0.019 0.000 0.952 303 R CB -0.219 30.050 30.300 -0.052 0.000 0.848 303 R HN 0.034 nan 8.270 nan 0.000 0.430 304 Q N 0.775 120.607 119.800 0.053 0.000 2.314 304 Q HA 0.050 4.390 4.340 -0.000 0.000 0.258 304 Q C 0.447 176.515 176.000 0.113 0.000 0.954 304 Q CA 0.178 56.030 55.803 0.082 0.000 0.890 304 Q CB 1.188 29.981 28.738 0.092 0.000 1.210 304 Q HN 0.260 nan 8.270 nan 0.000 0.410 305 R N 2.392 122.958 120.500 0.111 0.000 2.096 305 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 305 R C 1.350 177.724 176.300 0.123 0.000 1.127 305 R CA 1.766 57.940 56.100 0.123 0.000 0.968 305 R CB 0.251 30.612 30.300 0.102 0.000 0.861 305 R HN 0.676 nan 8.270 nan 0.000 0.440 306 N N -1.073 117.704 118.700 0.127 0.000 2.424 306 N HA -0.106 4.634 4.740 -0.000 0.000 0.178 306 N C -0.330 175.305 175.510 0.208 0.000 1.060 306 N CA 0.777 53.910 53.050 0.138 0.000 0.901 306 N CB 0.094 38.652 38.487 0.118 0.000 0.979 306 N HN 0.275 nan 8.380 nan 0.000 0.451 307 H N -1.526 117.615 119.070 0.118 0.000 3.029 307 H HA 0.569 5.125 4.556 -0.000 0.000 0.358 307 H C 0.063 175.498 175.328 0.178 0.000 1.129 307 H CA 0.355 56.504 56.048 0.169 0.000 1.230 307 H CB 1.445 31.294 29.762 0.144 0.000 1.827 307 H HN 0.329 nan 8.280 nan 0.000 0.530 308 G N 2.462 111.225 108.800 -0.062 0.000 2.255 308 G HA2 0.006 3.966 3.960 -0.000 0.000 0.216 308 G HA3 0.006 3.966 3.960 -0.000 0.000 0.216 308 G C -1.581 173.335 174.900 0.027 0.000 1.307 308 G CA -0.306 44.794 45.100 0.001 0.000 1.162 308 G HN 0.647 nan 8.290 nan 0.000 0.494 309 I N 0.841 121.420 120.570 0.014 0.000 2.534 309 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 309 I C 0.109 176.276 176.117 0.083 0.000 1.077 309 I CA -0.884 60.434 61.300 0.030 0.000 1.051 309 I CB 2.083 40.066 38.000 -0.027 0.000 1.234 309 I HN 0.688 nan 8.210 nan 0.000 0.425 310 H N 4.732 123.820 119.070 0.030 0.000 2.871 310 H HA -0.001 4.555 4.556 -0.000 0.000 0.355 310 H C 0.477 175.866 175.328 0.100 0.000 1.092 310 H CA 0.690 56.788 56.048 0.085 0.000 1.420 310 H CB 1.046 30.851 29.762 0.072 0.000 1.400 310 H HN 0.658 nan 8.280 nan 0.000 0.604 311 F N 5.194 124.893 119.950 -0.418 0.000 2.192 311 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 311 F C 2.625 178.348 175.800 -0.129 0.000 1.079 311 F CA 1.811 59.648 58.000 -0.272 0.000 1.303 311 F CB -0.126 38.571 39.000 -0.506 0.000 1.024 311 F HN 0.683 nan 8.300 nan 0.000 0.494 312 R N -0.298 120.258 120.500 0.092 0.000 2.127 312 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 312 R C 1.738 178.001 176.300 -0.061 0.000 1.134 312 R CA 1.942 58.059 56.100 0.028 0.000 0.975 312 R CB -1.344 29.168 30.300 0.353 0.000 0.865 312 R HN 0.306 nan 8.270 nan 0.000 0.447 313 V N 1.797 121.707 119.914 -0.008 0.000 2.407 313 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 313 V C 2.465 178.584 176.094 0.042 0.000 1.041 313 V CA 1.379 63.685 62.300 0.009 0.000 1.040 313 V CB -0.380 31.434 31.823 -0.015 0.000 0.671 313 V HN 0.268 nan 8.190 nan 0.000 0.455 314 L N 0.335 121.544 121.223 -0.023 0.000 2.131 314 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 314 L C 2.655 179.449 176.870 -0.127 0.000 1.092 314 L CA 1.518 56.397 54.840 0.066 0.000 0.759 314 L CB -0.779 41.315 42.059 0.057 0.000 0.903 314 L HN 0.373 nan 8.230 nan 0.000 0.435 315 A N -0.047 122.417 122.820 -0.593 0.000 1.929 315 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 315 A C 2.351 179.825 177.584 -0.183 0.000 1.176 315 A CA 1.131 52.852 52.037 -0.528 0.000 0.628 315 A CB -0.197 18.356 19.000 -0.745 0.000 0.816 315 A HN 0.266 nan 8.150 nan 0.000 0.444 316 K N -0.167 120.215 120.400 -0.030 0.000 2.057 316 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 316 K C 2.310 178.966 176.600 0.093 0.000 1.050 316 K CA 1.078 57.476 56.287 0.186 0.000 0.935 316 K CB -0.302 32.344 32.500 0.244 0.000 0.715 316 K HN 0.422 nan 8.250 nan 0.000 0.439 317 A N 1.904 124.762 122.820 0.063 0.000 1.902 317 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 317 A C 2.052 179.626 177.584 -0.016 0.000 1.181 317 A CA 1.047 53.074 52.037 -0.017 0.000 0.623 317 A CB -0.574 18.427 19.000 0.002 0.000 0.818 317 A HN 0.243 nan 8.150 nan 0.000 0.443 318 L N -0.415 120.816 121.223 0.014 0.000 2.083 318 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 318 L C 2.502 179.243 176.870 -0.215 0.000 1.083 318 L CA 2.313 57.039 54.840 -0.189 0.000 0.752 318 L CB -0.776 40.920 42.059 -0.605 0.000 0.899 318 L HN 0.544 nan 8.230 nan 0.000 0.433 319 R N -0.525 119.834 120.500 -0.235 0.000 2.081 319 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 319 R C 2.343 178.492 176.300 -0.252 0.000 1.131 319 R CA 1.742 57.649 56.100 -0.320 0.000 0.960 319 R CB -0.121 29.829 30.300 -0.584 0.000 0.856 319 R HN 0.347 nan 8.270 nan 0.000 0.436 320 M N -0.828 118.633 119.600 -0.232 0.000 2.099 320 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 320 M C 2.498 178.697 176.300 -0.167 0.000 1.067 320 M CA 1.822 56.891 55.300 -0.384 0.000 1.124 320 M CB -0.222 31.846 32.600 -0.888 0.000 1.353 320 M HN 0.140 nan 8.290 nan 0.000 0.410 321 S N -0.378 115.272 115.700 -0.083 0.000 2.383 321 S HA 0.112 4.582 4.470 -0.000 0.000 0.227 321 S C 0.821 175.448 174.600 0.044 0.000 1.026 321 S CA 1.114 59.360 58.200 0.077 0.000 0.981 321 S CB -0.296 63.029 63.200 0.208 0.000 0.818 321 S HN 0.659 nan 8.310 nan 0.000 0.472 322 G N -1.429 107.347 108.800 -0.041 0.000 3.239 322 G HA2 0.415 4.375 3.960 -0.000 0.000 0.666 322 G HA3 0.415 4.375 3.960 -0.000 0.000 0.666 322 G C -0.324 174.514 174.900 -0.104 0.000 1.313 322 G CA -0.467 44.595 45.100 -0.062 0.000 1.001 322 G HN 1.011 nan 8.290 nan 0.000 0.573 323 G N 0.801 109.522 108.800 -0.131 0.000 2.716 323 G HA2 0.581 4.541 3.960 -0.000 0.000 0.299 323 G HA3 0.581 4.541 3.960 -0.000 0.000 0.299 323 G C -0.084 174.740 174.900 -0.126 0.000 1.450 323 G CA 0.172 45.183 45.100 -0.148 0.000 0.968 323 G HN 0.329 nan 8.290 nan 0.000 0.566 324 D N 0.004 120.340 120.400 -0.108 0.000 2.213 324 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 324 D C 0.444 176.761 176.300 0.027 0.000 0.961 324 D CA 1.168 55.126 54.000 -0.071 0.000 0.853 324 D CB 0.283 41.020 40.800 -0.105 0.000 0.967 324 D HN 0.597 nan 8.370 nan 0.000 0.496 325 H N -0.939 117.981 119.070 -0.249 0.000 2.690 325 H HA 0.538 5.094 4.556 -0.000 0.000 0.368 325 H C -1.150 173.973 175.328 -0.342 0.000 1.150 325 H CA -1.071 54.807 56.048 -0.284 0.000 1.174 325 H CB 2.693 32.273 29.762 -0.303 0.000 1.684 325 H HN -0.131 nan 8.280 nan 0.000 0.538 326 L N 1.989 123.129 121.223 -0.139 0.000 2.464 326 L HA 0.224 4.564 4.340 -0.000 0.000 0.266 326 L C -0.777 176.062 176.870 -0.051 0.000 0.965 326 L CA -0.387 54.371 54.840 -0.137 0.000 0.833 326 L CB 1.536 43.521 42.059 -0.122 0.000 1.296 326 L HN 0.711 nan 8.230 nan 0.000 0.405 327 H N 2.682 121.624 119.070 -0.212 0.000 3.034 327 H HA 0.132 4.688 4.556 -0.000 0.000 0.324 327 H C 0.330 175.565 175.328 -0.155 0.000 1.015 327 H CA 0.862 56.788 56.048 -0.202 0.000 1.429 327 H CB 0.950 30.525 29.762 -0.312 0.000 1.429 327 H HN 0.775 nan 8.280 nan 0.000 0.585 328 S N 1.886 117.577 115.700 -0.015 0.000 2.578 328 S HA 0.292 4.762 4.470 -0.000 0.000 0.228 328 S C 0.986 175.693 174.600 0.179 0.000 1.022 328 S CA 0.078 58.393 58.200 0.192 0.000 0.967 328 S CB 1.058 64.469 63.200 0.352 0.000 0.914 328 S HN 1.083 nan 8.310 nan 0.000 0.515 329 G N 1.266 110.060 108.800 -0.009 0.000 2.756 329 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.678 329 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.678 329 G C 0.271 175.224 174.900 0.089 0.000 1.349 329 G CA 0.141 45.256 45.100 0.025 0.000 0.847 329 G HN 1.015 nan 8.290 nan 0.000 0.548 330 T N -3.091 111.492 114.554 0.048 0.000 2.975 330 T HA 0.451 4.801 4.350 -0.000 0.000 0.257 330 T C 1.867 176.635 174.700 0.113 0.000 1.003 330 T CA 1.282 63.420 62.100 0.065 0.000 0.932 330 T CB 0.434 69.227 68.868 -0.125 0.000 1.087 330 T HN 2.272 nan 8.240 nan 0.000 0.512 331 V N 0.943 120.897 119.914 0.068 0.000 0.489 331 V HA -0.341 3.779 4.120 -0.000 0.000 0.092 331 V C 2.089 178.188 176.094 0.008 0.000 2.367 331 V CA 2.137 64.454 62.300 0.029 0.000 3.630 331 V CB -1.974 29.849 31.823 -0.001 0.000 0.914 331 V HN 0.725 nan 8.190 nan 0.000 0.957 332 V N -1.275 118.614 119.914 -0.041 0.000 3.650 332 V HA 0.677 4.797 4.120 -0.000 0.000 0.271 332 V C 1.260 177.239 176.094 -0.191 0.000 1.281 332 V CA 1.229 63.483 62.300 -0.077 0.000 1.120 332 V CB -0.046 31.724 31.823 -0.089 0.000 0.856 332 V HN 0.895 nan 8.190 nan 0.000 0.443 333 G N 1.393 110.040 108.800 -0.255 0.000 2.531 333 G HA2 0.273 4.233 3.960 -0.000 0.000 0.253 333 G HA3 0.273 4.233 3.960 -0.000 0.000 0.253 333 G C 0.742 175.370 174.900 -0.454 0.000 1.439 333 G CA 0.047 44.921 45.100 -0.376 0.000 1.056 333 G HN 0.486 nan 8.290 nan 0.000 0.555 334 K N -1.219 118.698 120.400 -0.804 0.000 2.366 334 K HA 0.158 4.478 4.320 -0.000 0.000 0.198 334 K C 0.197 176.600 176.600 -0.329 0.000 1.044 334 K CA 0.338 56.105 56.287 -0.866 0.000 0.973 334 K CB -0.197 31.745 32.500 -0.929 0.000 0.767 334 K HN 0.175 nan 8.250 nan 0.000 0.475 335 L N 1.838 122.923 121.223 -0.230 0.000 2.331 335 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 335 L C -0.042 176.790 176.870 -0.064 0.000 1.022 335 L CA -0.916 53.847 54.840 -0.129 0.000 0.812 335 L CB 1.818 43.816 42.059 -0.103 0.000 1.257 335 L HN 0.100 nan 8.230 nan 0.000 0.435 336 E N 0.868 121.046 120.200 -0.037 0.000 2.392 336 E HA 0.476 4.826 4.350 -0.000 0.000 0.264 336 E C -0.335 176.290 176.600 0.042 0.000 1.024 336 E CA -0.029 56.378 56.400 0.012 0.000 0.903 336 E CB 0.804 30.510 29.700 0.011 0.000 0.963 336 E HN 0.749 nan 8.360 nan 0.000 0.432 337 G N 4.071 112.914 108.800 0.071 0.000 1.974 337 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.303 337 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.303 337 G C -1.009 173.943 174.900 0.086 0.000 2.080 337 G CA -0.740 44.427 45.100 0.111 0.000 0.896 337 G HN 0.470 nan 8.290 nan 0.000 0.514 338 E N 2.152 122.410 120.200 0.098 0.000 2.398 338 E HA 0.110 4.459 4.350 -0.000 0.000 0.263 338 E C 1.480 178.083 176.600 0.005 0.000 1.046 338 E CA -0.510 55.927 56.400 0.060 0.000 0.908 338 E CB 0.981 30.729 29.700 0.080 0.000 0.963 338 E HN 0.585 nan 8.360 nan 0.000 0.431 339 R N 3.126 123.612 120.500 -0.024 0.000 2.097 339 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 339 R C 1.480 177.708 176.300 -0.121 0.000 1.135 339 R CA 1.772 57.822 56.100 -0.083 0.000 0.934 339 R CB 0.018 30.278 30.300 -0.066 0.000 0.846 339 R HN 0.503 nan 8.270 nan 0.000 0.431 340 E N 0.144 120.298 120.200 -0.077 0.000 2.072 340 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 340 E C 2.151 178.694 176.600 -0.095 0.000 0.985 340 E CA 1.019 57.370 56.400 -0.082 0.000 0.801 340 E CB -0.345 29.327 29.700 -0.047 0.000 0.750 340 E HN 0.218 nan 8.360 nan 0.000 0.452 341 V N 1.410 121.297 119.914 -0.044 0.000 2.287 341 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 341 V C 2.345 178.279 176.094 -0.266 0.000 1.053 341 V CA 2.251 64.559 62.300 0.014 0.000 1.027 341 V CB -0.804 31.147 31.823 0.213 0.000 0.646 341 V HN 0.295 nan 8.190 nan 0.000 0.447 342 T N 0.070 114.360 114.554 -0.440 0.000 2.777 342 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 342 T C 1.884 176.081 174.700 -0.837 0.000 1.040 342 T CA 1.313 62.812 62.100 -1.001 0.000 1.141 342 T CB -0.254 68.348 68.868 -0.444 0.000 0.868 342 T HN 0.286 nan 8.240 nan 0.000 0.444 343 L N 0.740 121.691 121.223 -0.453 0.000 2.083 343 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 343 L C 2.951 179.689 176.870 -0.220 0.000 1.083 343 L CA 1.283 55.935 54.840 -0.313 0.000 0.752 343 L CB -1.011 40.915 42.059 -0.221 0.000 0.899 343 L HN 0.358 nan 8.230 nan 0.000 0.433 344 G N 1.102 109.784 108.800 -0.198 0.000 2.459 344 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 344 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 344 G C 1.291 176.213 174.900 0.038 0.000 1.183 344 G CA 1.101 46.164 45.100 -0.062 0.000 0.776 344 G HN 0.485 nan 8.290 nan 0.000 0.552 345 F N 0.618 120.646 119.950 0.129 0.000 2.558 345 F HA 0.253 4.780 4.527 -0.000 0.000 0.298 345 F C 2.162 178.042 175.800 0.134 0.000 1.119 345 F CA -0.033 58.059 58.000 0.154 0.000 1.451 345 F CB -0.861 38.273 39.000 0.223 0.000 1.091 345 F HN -0.002 nan 8.300 nan 0.000 0.563 346 V N 1.257 121.247 119.914 0.126 0.000 2.358 346 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 346 V C 2.122 178.286 176.094 0.118 0.000 1.047 346 V CA 2.294 64.692 62.300 0.163 0.000 1.035 346 V CB -0.680 31.176 31.823 0.055 0.000 0.658 346 V HN 0.226 nan 8.190 nan 0.000 0.452 347 D N 0.070 120.517 120.400 0.078 0.000 2.117 347 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 347 D C 2.114 178.499 176.300 0.142 0.000 0.987 347 D CA 1.150 55.203 54.000 0.088 0.000 0.829 347 D CB -0.270 40.570 40.800 0.066 0.000 0.961 347 D HN 0.327 nan 8.370 nan 0.000 0.460 348 L N -0.202 121.142 121.223 0.201 0.000 2.131 348 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 348 L C 2.441 179.409 176.870 0.163 0.000 1.092 348 L CA 0.833 55.858 54.840 0.309 0.000 0.759 348 L CB -0.260 42.002 42.059 0.338 0.000 0.903 348 L HN 0.055 nan 8.230 nan 0.000 0.435 349 M N -1.442 118.199 119.600 0.069 0.000 2.236 349 M HA -0.100 4.380 4.480 -0.000 0.000 0.266 349 M C 2.287 178.476 176.300 -0.185 0.000 1.070 349 M CA 1.545 56.787 55.300 -0.097 0.000 1.137 349 M CB -0.081 32.529 32.600 0.015 0.000 1.378 349 M HN 0.098 nan 8.290 nan 0.000 0.426 350 R N -0.450 120.009 120.500 -0.068 0.000 2.146 350 R HA 0.090 4.430 4.340 -0.000 0.000 0.206 350 R C -0.019 176.252 176.300 -0.049 0.000 1.049 350 R CA 0.343 56.408 56.100 -0.058 0.000 1.029 350 R CB 0.198 30.503 30.300 0.008 0.000 0.949 350 R HN 0.250 nan 8.270 nan 0.000 0.471 351 D N 0.163 120.571 120.400 0.014 0.000 2.348 351 D HA 0.002 4.642 4.640 -0.000 0.000 0.249 351 D C 0.289 176.687 176.300 0.163 0.000 1.110 351 D CA -0.025 54.030 54.000 0.093 0.000 0.967 351 D CB 1.150 42.035 40.800 0.141 0.000 1.139 351 D HN -0.093 nan 8.370 nan 0.000 0.466 352 D N -1.113 119.415 120.400 0.214 0.000 2.249 352 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 352 D C -0.692 175.868 176.300 0.434 0.000 0.962 352 D CA 0.562 54.745 54.000 0.304 0.000 0.860 352 D CB 0.264 41.192 40.800 0.214 0.000 0.955 352 D HN 0.301 nan 8.370 nan 0.000 0.505 353 Y N -0.199 120.222 120.300 0.201 0.000 2.362 353 Y HA 0.422 4.972 4.550 -0.000 0.000 0.326 353 Y C -1.703 174.272 175.900 0.125 0.000 1.083 353 Y CA -0.976 57.207 58.100 0.139 0.000 1.073 353 Y CB 1.560 40.071 38.460 0.085 0.000 1.211 353 Y HN -0.326 nan 8.280 nan 0.000 0.433 354 V N 5.937 125.747 119.914 -0.173 0.000 2.443 354 V HA 0.333 4.453 4.120 -0.000 0.000 0.293 354 V C -0.390 175.580 176.094 -0.206 0.000 1.021 354 V CA -1.008 61.247 62.300 -0.075 0.000 0.848 354 V CB 1.449 33.297 31.823 0.041 0.000 0.998 354 V HN 0.694 nan 8.190 nan 0.000 0.424 355 E N 2.879 123.026 120.200 -0.088 0.000 2.383 355 E HA 0.150 4.500 4.350 -0.000 0.000 0.264 355 E C 0.062 176.641 176.600 -0.036 0.000 1.050 355 E CA -0.502 55.862 56.400 -0.061 0.000 0.896 355 E CB 1.268 30.995 29.700 0.045 0.000 0.982 355 E HN 0.545 nan 8.360 nan 0.000 0.424 356 K N 2.068 122.452 120.400 -0.027 0.000 2.569 356 K HA -0.159 4.161 4.320 -0.000 0.000 0.280 356 K C -0.602 175.975 176.600 -0.038 0.000 0.984 356 K CA 0.819 57.092 56.287 -0.023 0.000 1.064 356 K CB 0.290 32.782 32.500 -0.014 0.000 0.866 356 K HN 0.364 nan 8.250 nan 0.000 0.492 357 D N 3.783 124.146 120.400 -0.063 0.000 2.362 357 D HA 0.134 4.774 4.640 -0.000 0.000 0.232 357 D C 0.238 176.466 176.300 -0.120 0.000 1.329 357 D CA -0.460 53.497 54.000 -0.072 0.000 0.944 357 D CB 0.538 41.313 40.800 -0.042 0.000 1.471 357 D HN 0.493 nan 8.370 nan 0.000 0.533 358 R N 0.686 121.081 120.500 -0.175 0.000 2.193 358 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 358 R C 1.787 177.979 176.300 -0.180 0.000 1.110 358 R CA 1.132 57.072 56.100 -0.266 0.000 0.988 358 R CB -0.497 29.617 30.300 -0.310 0.000 0.871 358 R HN 0.487 nan 8.270 nan 0.000 0.458 359 S N 0.146 115.777 115.700 -0.115 0.000 2.507 359 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 359 S C 1.431 175.992 174.600 -0.065 0.000 0.988 359 S CA 0.546 58.699 58.200 -0.079 0.000 0.944 359 S CB 0.029 63.194 63.200 -0.059 0.000 0.762 359 S HN 0.270 nan 8.310 nan 0.000 0.526 360 R N 0.030 120.489 120.500 -0.069 0.000 2.577 360 R HA 0.328 4.668 4.340 -0.000 0.000 0.344 360 R C 1.137 177.416 176.300 -0.035 0.000 1.037 360 R CA 0.265 56.335 56.100 -0.051 0.000 1.102 360 R CB 0.448 30.719 30.300 -0.049 0.000 1.313 360 R HN 0.481 nan 8.270 nan 0.000 0.561 361 G N 1.802 110.563 108.800 -0.065 0.000 2.155 361 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 361 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 361 G C 0.153 175.086 174.900 0.054 0.000 0.983 361 G CA -0.043 45.039 45.100 -0.029 0.000 0.676 361 G HN 0.285 nan 8.290 nan 0.000 0.528 362 I N 0.755 121.320 120.570 -0.009 0.000 2.308 362 I HA 0.302 4.472 4.170 -0.000 0.000 0.293 362 I C 1.300 177.397 176.117 -0.034 0.000 1.078 362 I CA -0.840 60.488 61.300 0.046 0.000 1.292 362 I CB 0.421 38.438 38.000 0.028 0.000 1.423 362 I HN 0.061 nan 8.210 nan 0.000 0.493 363 Y N 5.341 125.517 120.300 -0.206 0.000 2.475 363 Y HA 0.169 4.719 4.550 -0.000 0.000 0.289 363 Y C 0.242 175.801 175.900 -0.568 0.000 1.121 363 Y CA 0.422 58.264 58.100 -0.430 0.000 1.257 363 Y CB -0.034 38.020 38.460 -0.678 0.000 1.026 363 Y HN 0.306 nan 8.280 nan 0.000 0.555 364 F N -1.807 118.237 119.950 0.157 0.000 2.588 364 F HA 0.378 4.905 4.527 -0.000 0.000 0.310 364 F C 0.236 176.016 175.800 -0.033 0.000 1.082 364 F CA -1.787 56.253 58.000 0.066 0.000 0.929 364 F CB 0.975 40.006 39.000 0.051 0.000 1.254 364 F HN -0.508 nan 8.300 nan 0.000 0.455 365 T N 1.874 116.502 114.554 0.123 0.000 2.853 365 T HA 0.210 4.560 4.350 -0.000 0.000 0.298 365 T C -0.408 174.186 174.700 -0.178 0.000 0.978 365 T CA 0.081 62.129 62.100 -0.087 0.000 1.152 365 T CB 0.388 69.194 68.868 -0.103 0.000 0.914 365 T HN 0.419 nan 8.240 nan 0.000 0.539 366 Q N 3.040 122.648 119.800 -0.319 0.000 2.341 366 Q HA 0.312 4.652 4.340 -0.000 0.000 0.268 366 Q C -1.352 174.329 176.000 -0.531 0.000 1.013 366 Q CA -0.664 54.891 55.803 -0.413 0.000 0.798 366 Q CB 1.140 29.654 28.738 -0.373 0.000 1.253 366 Q HN 0.472 nan 8.270 nan 0.000 0.457 367 D N 4.015 124.157 120.400 -0.429 0.000 2.392 367 D HA 0.238 4.878 4.640 -0.000 0.000 0.228 367 D C -1.017 175.170 176.300 -0.188 0.000 1.074 367 D CA -0.230 53.684 54.000 -0.143 0.000 0.838 367 D CB 0.378 41.228 40.800 0.083 0.000 1.067 367 D HN 0.467 nan 8.370 nan 0.000 0.511 371 M N 4.058 123.739 119.600 0.135 0.000 2.252 371 M HA 0.187 4.667 4.480 -0.000 0.000 0.348 371 M C -2.561 173.726 176.300 -0.021 0.000 1.334 371 M CA -0.822 54.521 55.300 0.071 0.000 1.071 371 M CB 0.271 32.945 32.600 0.124 0.000 1.763 371 M HN -0.139 nan 8.290 nan 0.000 0.452 372 P HA 0.113 nan 4.420 nan 0.000 0.268 372 P C -0.411 176.794 177.300 -0.159 0.000 1.208 372 P CA -0.113 62.949 63.100 -0.065 0.000 0.777 372 P CB 0.291 31.968 31.700 -0.038 0.000 0.875 373 G N 0.658 109.379 108.800 -0.132 0.000 2.507 373 G HA2 0.455 4.415 3.960 -0.000 0.000 0.271 373 G HA3 0.455 4.415 3.960 -0.000 0.000 0.271 373 G C -0.879 173.933 174.900 -0.147 0.000 1.189 373 G CA -0.413 44.579 45.100 -0.179 0.000 0.859 373 G HN 0.360 nan 8.290 nan 0.000 0.542 374 V N 2.146 121.958 119.914 -0.170 0.000 2.435 374 V HA 0.305 4.425 4.120 -0.000 0.000 0.290 374 V C 0.283 176.324 176.094 -0.089 0.000 1.030 374 V CA -0.764 61.457 62.300 -0.131 0.000 0.881 374 V CB 1.575 33.291 31.823 -0.177 0.000 0.983 374 V HN 0.804 nan 8.190 nan 0.000 0.445 375 M N 9.566 129.121 119.600 -0.075 0.000 2.292 375 M HA 0.307 4.787 4.480 -0.000 0.000 0.342 375 M C -2.315 173.889 176.300 -0.159 0.000 1.538 375 M CA -1.464 53.758 55.300 -0.129 0.000 1.163 375 M CB 0.507 32.967 32.600 -0.233 0.000 1.823 375 M HN 0.347 nan 8.290 nan 0.000 0.462 376 P HA 0.071 nan 4.420 nan 0.000 0.271 376 P C -1.178 175.963 177.300 -0.265 0.000 1.216 376 P CA -0.151 62.895 63.100 -0.089 0.000 0.771 376 P CB 0.550 32.292 31.700 0.069 0.000 0.864 377 V N 3.255 122.985 119.914 -0.306 0.000 2.334 377 V HA 0.463 4.582 4.120 -0.000 0.000 0.281 377 V C 0.538 176.321 176.094 -0.519 0.000 1.016 377 V CA -0.785 61.247 62.300 -0.446 0.000 0.832 377 V CB 1.120 32.643 31.823 -0.500 0.000 0.999 377 V HN 0.672 nan 8.190 nan 0.000 0.439 378 A N 4.024 126.473 122.820 -0.618 0.000 2.269 378 A HA 0.786 5.106 4.320 -0.000 0.000 0.302 378 A C 0.110 177.413 177.584 -0.467 0.000 1.266 378 A CA -0.171 51.517 52.037 -0.581 0.000 0.894 378 A CB 0.854 19.343 19.000 -0.852 0.000 1.147 378 A HN 0.846 nan 8.150 nan 0.000 0.537 379 S N 1.794 117.288 115.700 -0.345 0.000 2.533 379 S HA 0.743 5.213 4.470 -0.000 0.000 0.271 379 S C -0.511 173.973 174.600 -0.193 0.000 1.143 379 S CA 0.387 58.418 58.200 -0.280 0.000 0.891 379 S CB 1.260 64.354 63.200 -0.177 0.000 1.105 379 S HN 2.571 nan 8.310 nan 0.000 0.468 380 G N 1.808 110.479 108.800 -0.216 0.000 2.949 380 G HA2 0.451 4.411 3.960 -0.000 0.000 0.658 380 G HA3 0.451 4.411 3.960 -0.000 0.000 0.658 380 G C 0.823 175.554 174.900 -0.282 0.000 1.194 380 G CA 0.296 45.283 45.100 -0.188 0.000 1.204 380 G HN 2.156 nan 8.290 nan 0.000 0.524 381 G N 0.204 108.855 108.800 -0.249 0.000 2.160 381 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.251 381 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.251 381 G C 0.592 175.417 174.900 -0.125 0.000 1.008 381 G CA 0.949 45.873 45.100 -0.294 0.000 0.724 381 G HN 2.268 nan 8.290 nan 0.000 0.514 382 I N -1.917 118.579 120.570 -0.123 0.000 2.577 382 I HA 0.955 5.125 4.170 -0.000 0.000 0.305 382 I C 0.236 176.553 176.117 0.332 0.000 0.986 382 I CA -1.328 59.989 61.300 0.029 0.000 1.189 382 I CB 1.578 39.434 38.000 -0.241 0.000 1.355 382 I HN 0.342 nan 8.210 nan 0.000 0.476 383 H N 1.405 120.840 119.070 0.608 0.000 2.947 383 H HA 0.460 5.016 4.556 -0.000 0.000 0.290 383 H C 0.645 176.119 175.328 0.244 0.000 1.430 383 H CA -0.444 55.761 56.048 0.262 0.000 1.189 383 H CB 0.532 30.186 29.762 -0.180 0.000 1.875 383 H HN 0.354 nan 8.280 nan 0.000 0.568 384 V N -2.844 117.229 119.914 0.265 0.000 2.380 384 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 384 V C 1.350 177.447 176.094 0.004 0.000 1.063 384 V CA 1.900 64.202 62.300 0.003 0.000 1.055 384 V CB -1.260 30.480 31.823 -0.140 0.000 0.657 384 V HN 0.780 nan 8.190 nan 0.000 0.455 385 W N -0.274 121.169 121.300 0.238 0.000 2.465 385 W HA 0.041 4.701 4.660 -0.000 0.000 0.268 385 W C 2.610 179.101 176.519 -0.047 0.000 1.242 385 W CA 1.115 58.504 57.345 0.074 0.000 1.248 385 W CB -0.477 29.055 29.460 0.121 0.000 1.118 385 W HN 0.351 nan 8.180 nan 0.000 0.587 386 H N -0.810 118.381 119.070 0.201 0.000 2.547 386 H HA -0.006 4.550 4.556 -0.000 0.000 0.272 386 H C 1.893 177.314 175.328 0.155 0.000 0.989 386 H CA 1.060 57.181 56.048 0.123 0.000 1.214 386 H CB -0.428 29.349 29.762 0.024 0.000 1.389 386 H HN 0.175 nan 8.280 nan 0.000 0.577 387 M N 1.511 121.263 119.600 0.253 0.000 2.082 387 M HA -0.086 4.394 4.480 -0.000 0.000 0.258 387 M C -0.948 175.449 176.300 0.162 0.000 1.069 387 M CA 1.670 57.091 55.300 0.202 0.000 1.102 387 M CB -0.917 31.741 32.600 0.096 0.000 1.336 387 M HN 0.056 nan 8.290 nan 0.000 0.404 388 P HA -0.105 nan 4.420 nan 0.000 0.215 388 P C 1.178 178.552 177.300 0.123 0.000 1.157 388 P CA 2.344 65.513 63.100 0.114 0.000 0.868 388 P CB -0.384 31.384 31.700 0.113 0.000 0.788 389 A N -0.870 122.039 122.820 0.149 0.000 1.940 389 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 389 A C 2.243 179.912 177.584 0.142 0.000 1.176 389 A CA 1.496 53.611 52.037 0.131 0.000 0.631 389 A CB -1.682 17.410 19.000 0.152 0.000 0.814 389 A HN 0.108 nan 8.150 nan 0.000 0.446 390 L N -0.744 120.598 121.223 0.199 0.000 2.027 390 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 390 L C 2.524 179.572 176.870 0.296 0.000 1.074 390 L CA 1.151 56.162 54.840 0.286 0.000 0.745 390 L CB -0.589 41.610 42.059 0.234 0.000 0.898 390 L HN 0.236 nan 8.230 nan 0.000 0.433 391 V N -0.350 119.678 119.914 0.191 0.000 2.407 391 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 391 V C 2.562 178.722 176.094 0.110 0.000 1.055 391 V CA 1.756 64.144 62.300 0.146 0.000 1.049 391 V CB -0.528 31.356 31.823 0.102 0.000 0.662 391 V HN 0.484 nan 8.190 nan 0.000 0.455 392 E N 0.183 120.433 120.200 0.083 0.000 2.106 392 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 392 E C 2.166 178.754 176.600 -0.020 0.000 0.984 392 E CA 1.323 57.743 56.400 0.033 0.000 0.806 392 E CB -0.050 29.667 29.700 0.029 0.000 0.750 392 E HN 0.614 nan 8.360 nan 0.000 0.458 393 I N -0.396 120.139 120.570 -0.058 0.000 2.233 393 I HA -0.227 3.942 4.170 -0.000 0.000 0.243 393 I C 1.879 177.764 176.117 -0.388 0.000 1.093 393 I CA 1.075 62.198 61.300 -0.296 0.000 1.380 393 I CB -0.155 37.539 38.000 -0.510 0.000 1.067 393 I HN 0.028 nan 8.210 nan 0.000 0.413 394 F N 0.095 120.037 119.950 -0.014 0.000 2.582 394 F HA 0.346 4.873 4.527 -0.000 0.000 0.290 394 F C 1.627 177.422 175.800 -0.008 0.000 1.115 394 F CA 0.599 58.588 58.000 -0.019 0.000 1.445 394 F CB -0.552 38.433 39.000 -0.025 0.000 1.126 394 F HN 0.138 nan 8.300 nan 0.000 0.574 395 G N 0.786 109.680 108.800 0.156 0.000 2.598 395 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 395 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 395 G C 0.183 175.147 174.900 0.106 0.000 1.302 395 G CA 0.171 45.332 45.100 0.101 0.000 0.903 395 G HN 0.157 nan 8.290 nan 0.000 0.575 396 D N 0.542 120.987 120.400 0.075 0.000 2.234 396 D HA 0.091 4.731 4.640 -0.000 0.000 0.205 396 D C 0.860 177.189 176.300 0.047 0.000 0.962 396 D CA 1.020 55.056 54.000 0.060 0.000 0.855 396 D CB -0.076 40.758 40.800 0.057 0.000 0.951 396 D HN 0.350 nan 8.370 nan 0.000 0.500 397 D N 0.875 121.307 120.400 0.053 0.000 2.619 397 D HA 0.458 5.098 4.640 -0.000 0.000 0.224 397 D C -0.348 175.957 176.300 0.009 0.000 1.133 397 D CA 0.120 54.137 54.000 0.028 0.000 1.017 397 D CB 0.112 40.933 40.800 0.035 0.000 1.077 397 D HN 0.018 nan 8.370 nan 0.000 0.503 398 A N 0.170 122.967 122.820 -0.038 0.000 2.612 398 A HA 0.522 4.842 4.320 -0.000 0.000 0.293 398 A C -1.144 176.340 177.584 -0.167 0.000 1.075 398 A CA -0.767 51.190 52.037 -0.134 0.000 0.680 398 A CB 1.453 20.354 19.000 -0.166 0.000 1.279 398 A HN 0.373 nan 8.150 nan 0.000 0.411 399 C N 1.773 120.921 119.300 -0.253 0.000 2.329 399 C HA 0.801 5.261 4.460 -0.000 0.000 0.329 399 C C -0.770 174.077 174.990 -0.238 0.000 1.275 399 C CA -0.559 58.354 59.018 -0.176 0.000 1.726 399 C CB -0.867 26.772 27.740 -0.168 0.000 2.291 399 C HN 0.659 nan 8.230 nan 0.000 0.514 400 L N 6.408 127.545 121.223 -0.142 0.000 2.305 400 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 400 L C -0.199 176.532 176.870 -0.232 0.000 1.013 400 L CA -0.175 54.523 54.840 -0.237 0.000 0.819 400 L CB 1.248 43.265 42.059 -0.069 0.000 1.227 400 L HN 0.632 nan 8.230 nan 0.000 0.417 401 Q N 3.528 123.048 119.800 -0.467 0.000 2.316 401 Q HA 0.521 4.861 4.340 -0.000 0.000 0.264 401 Q C -1.475 174.176 176.000 -0.583 0.000 0.987 401 Q CA -0.450 55.156 55.803 -0.329 0.000 0.852 401 Q CB 2.450 31.075 28.738 -0.188 0.000 1.287 401 Q HN 0.433 nan 8.270 nan 0.000 0.448 402 F N 1.014 120.937 119.950 -0.045 0.000 2.443 402 F HA 0.333 4.859 4.527 -0.000 0.000 0.369 402 F C 0.954 176.734 175.800 -0.032 0.000 1.090 402 F CA -0.700 57.272 58.000 -0.045 0.000 1.129 402 F CB 1.150 40.128 39.000 -0.036 0.000 1.367 402 F HN 0.743 nan 8.300 nan 0.000 0.465 403 G N 1.568 110.409 108.800 0.068 0.000 2.670 403 G HA2 0.019 3.979 3.960 -0.000 0.000 0.215 403 G HA3 0.019 3.979 3.960 -0.000 0.000 0.215 403 G C 1.799 176.746 174.900 0.079 0.000 1.359 403 G CA 0.604 45.739 45.100 0.059 0.000 0.897 403 G HN 0.727 nan 8.290 nan 0.000 0.552 404 G N 0.667 109.502 108.800 0.059 0.000 2.503 404 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.221 404 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.221 404 G C 1.656 176.584 174.900 0.047 0.000 1.131 404 G CA 1.444 46.590 45.100 0.076 0.000 0.756 404 G HN 0.789 nan 8.290 nan 0.000 0.572 405 G N -1.135 107.641 108.800 -0.040 0.000 2.776 405 G HA2 0.208 4.168 3.960 -0.000 0.000 0.209 405 G HA3 0.208 4.168 3.960 -0.000 0.000 0.209 405 G C 1.339 176.310 174.900 0.117 0.000 1.145 405 G CA 1.494 46.476 45.100 -0.195 0.000 0.791 405 G HN 0.426 nan 8.290 nan 0.000 0.530 406 T N 0.049 114.718 114.554 0.192 0.000 3.221 406 T HA 0.090 4.440 4.350 -0.000 0.000 0.250 406 T C 1.901 176.727 174.700 0.210 0.000 0.988 406 T CA -0.153 62.059 62.100 0.186 0.000 1.163 406 T CB -0.037 68.897 68.868 0.110 0.000 1.098 406 T HN 0.049 nan 8.240 nan 0.000 0.422 407 L N 1.636 122.956 121.223 0.163 0.000 2.622 407 L HA 0.271 4.611 4.340 -0.000 0.000 0.233 407 L C 2.136 179.127 176.870 0.201 0.000 1.156 407 L CA 0.765 55.689 54.840 0.141 0.000 0.866 407 L CB -0.185 41.922 42.059 0.081 0.000 0.980 407 L HN 0.365 nan 8.230 nan 0.000 0.448 408 G N -3.029 105.964 108.800 0.321 0.000 3.126 408 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.224 408 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.224 408 G C 0.483 175.613 174.900 0.383 0.000 1.142 408 G CA -0.303 45.040 45.100 0.404 0.000 0.759 408 G HN 0.267 nan 8.290 nan 0.000 0.550 409 H N 2.030 121.257 119.070 0.261 0.000 2.848 409 H HA 0.087 4.643 4.556 -0.000 0.000 0.341 409 H C -1.100 174.191 175.328 -0.061 0.000 1.060 409 H CA -1.113 54.939 56.048 0.007 0.000 1.444 409 H CB 2.028 31.808 29.762 0.030 0.000 1.446 409 H HN 0.003 nan 8.280 nan 0.000 0.583 410 P HA -0.142 nan 4.420 nan 0.000 0.221 410 P C 0.672 178.194 177.300 0.370 0.000 1.145 410 P CA 1.122 64.197 63.100 -0.041 0.000 0.795 410 P CB 0.075 31.646 31.700 -0.215 0.000 0.775 411 W N 0.178 121.674 121.300 0.327 0.000 3.220 411 W HA 0.503 5.163 4.660 -0.000 0.000 0.328 411 W C 1.139 177.707 176.519 0.082 0.000 1.205 411 W CA 0.410 57.862 57.345 0.178 0.000 1.773 411 W CB -0.682 28.871 29.460 0.155 0.000 1.086 411 W HN 0.056 nan 8.180 nan 0.000 0.622 412 G N 0.971 109.949 108.800 0.297 0.000 2.549 412 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.404 412 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.404 412 G C 0.653 175.584 174.900 0.050 0.000 1.292 412 G CA -0.142 45.040 45.100 0.138 0.000 0.935 412 G HN -0.023 nan 8.290 nan 0.000 0.512 413 N N 0.022 118.726 118.700 0.007 0.000 2.135 413 N HA 0.061 4.801 4.740 -0.000 0.000 0.186 413 N C 2.725 178.180 175.510 -0.092 0.000 1.027 413 N CA 2.503 55.533 53.050 -0.032 0.000 0.849 413 N CB -0.746 37.714 38.487 -0.045 0.000 1.002 413 N HN 1.076 nan 8.380 nan 0.000 0.425 414 A N 1.569 124.323 122.820 -0.111 0.000 1.877 414 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 414 A C -0.199 177.297 177.584 -0.148 0.000 1.186 414 A CA 1.394 53.350 52.037 -0.135 0.000 0.620 414 A CB -1.548 17.369 19.000 -0.139 0.000 0.822 414 A HN 0.226 nan 8.150 nan 0.000 0.443 415 P HA -0.073 nan 4.420 nan 0.000 0.217 415 P C 1.720 178.649 177.300 -0.618 0.000 1.150 415 P CA 1.633 64.552 63.100 -0.302 0.000 0.832 415 P CB -0.317 31.279 31.700 -0.175 0.000 0.787 416 G N 0.252 108.698 108.800 -0.590 0.000 2.421 416 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 416 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 416 G C 1.671 176.484 174.900 -0.144 0.000 1.171 416 G CA 1.000 45.918 45.100 -0.303 0.000 0.775 416 G HN 0.304 nan 8.290 nan 0.000 0.543 417 A N 1.324 124.068 122.820 -0.127 0.000 1.883 417 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 417 A C 2.858 180.372 177.584 -0.115 0.000 1.186 417 A CA 2.618 54.594 52.037 -0.101 0.000 0.624 417 A CB -0.990 17.956 19.000 -0.090 0.000 0.822 417 A HN 0.894 nan 8.150 nan 0.000 0.444 418 A N -0.258 122.487 122.820 -0.125 0.000 1.908 418 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 418 A C 2.528 180.055 177.584 -0.095 0.000 1.181 418 A CA 2.327 54.306 52.037 -0.096 0.000 0.627 418 A CB -1.093 17.854 19.000 -0.088 0.000 0.818 418 A HN 1.148 nan 8.150 nan 0.000 0.445 419 A N 0.263 123.005 122.820 -0.129 0.000 1.883 419 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 419 A C 1.903 179.405 177.584 -0.136 0.000 1.186 419 A CA 1.932 53.906 52.037 -0.105 0.000 0.624 419 A CB -0.895 18.076 19.000 -0.048 0.000 0.822 419 A HN 0.714 nan 8.150 nan 0.000 0.444 420 N N -1.255 117.328 118.700 -0.196 0.000 2.188 420 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 420 N C 1.965 177.347 175.510 -0.213 0.000 1.018 420 N CA 1.308 54.151 53.050 -0.346 0.000 0.858 420 N CB -0.131 38.033 38.487 -0.538 0.000 0.989 420 N HN 0.423 nan 8.380 nan 0.000 0.426 421 R N 1.152 121.576 120.500 -0.126 0.000 2.066 421 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 421 R C 1.765 178.045 176.300 -0.034 0.000 1.131 421 R CA 1.056 57.117 56.100 -0.065 0.000 0.955 421 R CB -0.786 29.485 30.300 -0.047 0.000 0.851 421 R HN 0.008 nan 8.270 nan 0.000 0.432 422 V N 0.993 120.899 119.914 -0.014 0.000 2.287 422 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 422 V C 2.383 178.477 176.094 0.000 0.000 1.053 422 V CA 2.081 64.408 62.300 0.046 0.000 1.027 422 V CB -1.083 30.813 31.823 0.122 0.000 0.646 422 V HN 0.553 nan 8.190 nan 0.000 0.447 423 A N -0.180 122.608 122.820 -0.054 0.000 1.883 423 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 423 A C 2.186 179.743 177.584 -0.046 0.000 1.186 423 A CA 2.307 54.298 52.037 -0.077 0.000 0.624 423 A CB -0.637 18.277 19.000 -0.142 0.000 0.822 423 A HN 0.483 nan 8.150 nan 0.000 0.444 424 L N -0.011 121.186 121.223 -0.042 0.000 2.017 424 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 424 L C 2.167 179.037 176.870 -0.001 0.000 1.073 424 L CA 2.505 57.343 54.840 -0.003 0.000 0.745 424 L CB -0.663 41.402 42.059 0.009 0.000 0.894 424 L HN 0.516 nan 8.230 nan 0.000 0.432 425 E N -0.385 119.809 120.200 -0.010 0.000 2.106 425 E HA -0.180 4.169 4.350 -0.000 0.000 0.192 425 E C 2.143 178.726 176.600 -0.029 0.000 0.984 425 E CA 0.995 57.386 56.400 -0.014 0.000 0.806 425 E CB -0.256 29.436 29.700 -0.013 0.000 0.750 425 E HN 0.681 nan 8.360 nan 0.000 0.458 426 A N 0.812 123.610 122.820 -0.036 0.000 1.898 426 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 426 A C 2.438 180.003 177.584 -0.032 0.000 1.181 426 A CA 1.096 53.102 52.037 -0.052 0.000 0.620 426 A CB -0.798 18.172 19.000 -0.050 0.000 0.819 426 A HN 0.337 nan 8.150 nan 0.000 0.442 427 C N -1.100 118.193 119.300 -0.013 0.000 2.432 427 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 427 C C 3.058 178.054 174.990 0.009 0.000 1.249 427 C CA 1.557 60.579 59.018 0.007 0.000 1.725 427 C CB -1.496 26.260 27.740 0.027 0.000 2.028 427 C HN 0.644 nan 8.230 nan 0.000 0.477 428 T N 0.165 114.724 114.554 0.009 0.000 2.684 428 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 428 T C 1.867 176.567 174.700 0.000 0.000 1.036 428 T CA 1.872 63.980 62.100 0.012 0.000 1.148 428 T CB -0.430 68.447 68.868 0.014 0.000 0.863 428 T HN 0.672 nan 8.240 nan 0.000 0.436 429 Q N 0.560 120.351 119.800 -0.015 0.000 2.050 429 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 429 Q C 2.526 178.513 176.000 -0.023 0.000 0.980 429 Q CA 1.596 57.383 55.803 -0.027 0.000 0.840 429 Q CB -0.324 28.383 28.738 -0.052 0.000 0.898 429 Q HN 0.537 nan 8.270 nan 0.000 0.424 430 A N 1.450 124.257 122.820 -0.021 0.000 1.883 430 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 430 A C 2.162 179.744 177.584 -0.003 0.000 1.186 430 A CA 1.629 53.658 52.037 -0.014 0.000 0.624 430 A CB -0.793 18.201 19.000 -0.009 0.000 0.822 430 A HN 0.445 nan 8.150 nan 0.000 0.444 431 R N 0.102 120.605 120.500 0.005 0.000 2.083 431 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 431 R C 1.872 178.176 176.300 0.006 0.000 1.137 431 R CA 1.998 58.104 56.100 0.010 0.000 0.951 431 R CB -0.584 29.726 30.300 0.018 0.000 0.851 431 R HN 0.744 nan 8.270 nan 0.000 0.434 432 N N -0.000 118.702 118.700 0.003 0.000 2.289 432 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 432 N C 1.098 176.607 175.510 -0.003 0.000 1.016 432 N CA 0.976 54.027 53.050 0.001 0.000 0.872 432 N CB 0.013 38.500 38.487 -0.000 0.000 0.973 432 N HN 0.432 nan 8.380 nan 0.000 0.433 433 E N -0.439 119.757 120.200 -0.007 0.000 2.481 433 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 433 E C 0.944 177.541 176.600 -0.005 0.000 1.047 433 E CA 0.140 56.535 56.400 -0.010 0.000 0.867 433 E CB 0.365 30.055 29.700 -0.016 0.000 0.858 433 E HN 0.456 nan 8.360 nan 0.000 0.513 434 G N 1.499 110.298 108.800 -0.001 0.000 2.184 434 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.206 434 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.206 434 G C 0.147 175.049 174.900 0.003 0.000 0.995 434 G CA -0.537 44.564 45.100 0.001 0.000 0.651 434 G HN 0.024 nan 8.290 nan 0.000 0.511 435 R N 0.671 121.173 120.500 0.004 0.000 2.582 435 R HA 0.341 4.681 4.340 -0.000 0.000 0.271 435 R C -0.826 175.481 176.300 0.012 0.000 1.078 435 R CA -0.412 55.693 56.100 0.007 0.000 1.127 435 R CB 0.700 31.004 30.300 0.007 0.000 1.038 435 R HN 0.200 nan 8.270 nan 0.000 0.500 436 D N 3.098 123.507 120.400 0.015 0.000 2.396 436 D HA 0.070 4.710 4.640 -0.000 0.000 0.225 436 D C 1.133 177.448 176.300 0.025 0.000 1.121 436 D CA -0.196 53.814 54.000 0.017 0.000 0.853 436 D CB 0.798 41.607 40.800 0.015 0.000 1.043 436 D HN 0.409 nan 8.370 nan 0.000 0.500 437 L N 3.060 124.299 121.223 0.028 0.000 2.191 437 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 437 L C 2.399 179.296 176.870 0.046 0.000 1.103 437 L CA 1.106 55.970 54.840 0.040 0.000 0.769 437 L CB -0.235 41.850 42.059 0.044 0.000 0.908 437 L HN 0.427 nan 8.230 nan 0.000 0.438 438 A N -0.039 122.802 122.820 0.035 0.000 2.015 438 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 438 A C 2.343 179.949 177.584 0.038 0.000 1.163 438 A CA 1.537 53.595 52.037 0.035 0.000 0.646 438 A CB -0.246 18.766 19.000 0.020 0.000 0.806 438 A HN 0.303 nan 8.150 nan 0.000 0.448 439 R N -1.045 119.476 120.500 0.034 0.000 2.167 439 R HA 0.175 4.515 4.340 -0.000 0.000 0.201 439 R C 1.238 177.563 176.300 0.041 0.000 1.024 439 R CA 1.000 57.120 56.100 0.033 0.000 1.053 439 R CB 0.159 30.474 30.300 0.024 0.000 0.987 439 R HN 0.545 nan 8.270 nan 0.000 0.493 440 E N -0.568 119.658 120.200 0.042 0.000 2.501 440 E HA 0.144 4.494 4.350 -0.000 0.000 0.201 440 E C 1.290 177.926 176.600 0.060 0.000 1.016 440 E CA 0.154 56.581 56.400 0.045 0.000 0.920 440 E CB 0.974 30.694 29.700 0.033 0.000 1.023 440 E HN 0.383 nan 8.360 nan 0.000 0.474 441 G N 1.483 110.327 108.800 0.073 0.000 2.446 441 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 441 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 441 G C 1.510 176.485 174.900 0.125 0.000 1.168 441 G CA 0.892 46.047 45.100 0.092 0.000 0.771 441 G HN 0.390 nan 8.290 nan 0.000 0.551 442 G N 0.870 109.766 108.800 0.160 0.000 2.476 442 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 442 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 442 G C 1.488 176.501 174.900 0.190 0.000 1.164 442 G CA 1.423 46.664 45.100 0.236 0.000 0.768 442 G HN 0.362 nan 8.290 nan 0.000 0.560 443 D N 0.181 120.651 120.400 0.117 0.000 2.117 443 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 443 D C 2.786 179.122 176.300 0.060 0.000 0.987 443 D CA 0.796 54.847 54.000 0.084 0.000 0.829 443 D CB -0.463 40.372 40.800 0.058 0.000 0.961 443 D HN 0.230 nan 8.370 nan 0.000 0.460 444 V N 1.672 121.614 119.914 0.048 0.000 2.261 444 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 444 V C 2.512 178.602 176.094 -0.007 0.000 1.047 444 V CA 1.040 63.350 62.300 0.017 0.000 1.015 444 V CB -0.262 31.570 31.823 0.014 0.000 0.642 444 V HN 0.159 nan 8.190 nan 0.000 0.446 445 I N -0.095 120.463 120.570 -0.019 0.000 2.179 445 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 445 I C 2.662 178.694 176.117 -0.142 0.000 1.088 445 I CA 1.651 62.862 61.300 -0.148 0.000 1.357 445 I CB -1.255 36.562 38.000 -0.305 0.000 1.051 445 I HN 0.314 nan 8.210 nan 0.000 0.409 446 R N 0.340 120.838 120.500 -0.004 0.000 2.091 446 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 446 R C 2.471 178.798 176.300 0.045 0.000 1.136 446 R CA 1.809 57.947 56.100 0.064 0.000 0.959 446 R CB -0.268 30.126 30.300 0.157 0.000 0.856 446 R HN 0.306 nan 8.270 nan 0.000 0.437 447 S N 0.470 116.194 115.700 0.040 0.000 2.382 447 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 447 S C 2.005 176.649 174.600 0.074 0.000 1.027 447 S CA 1.194 59.423 58.200 0.048 0.000 0.991 447 S CB -0.086 63.128 63.200 0.023 0.000 0.823 447 S HN 0.480 nan 8.310 nan 0.000 0.469 448 A N 0.633 123.479 122.820 0.043 0.000 1.929 448 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 448 A C 2.356 180.008 177.584 0.112 0.000 1.176 448 A CA 1.330 53.427 52.037 0.100 0.000 0.628 448 A CB -1.161 17.855 19.000 0.027 0.000 0.816 448 A HN 0.639 nan 8.150 nan 0.000 0.444 449 c N -0.363 118.237 118.600 -0.001 0.000 2.425 449 c HA -0.055 4.515 4.570 -0.000 0.000 0.277 449 c C 2.576 176.680 174.090 0.024 0.000 1.280 449 c CA 1.094 57.404 56.329 -0.031 0.000 1.744 449 c CB -1.079 41.383 42.510 -0.080 0.000 1.989 449 c HN 0.578 nan 8.230 nan 0.000 0.491 450 K N -0.741 119.701 120.400 0.070 0.000 2.148 450 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 450 K C 1.847 178.519 176.600 0.119 0.000 1.050 450 K CA 1.657 57.994 56.287 0.084 0.000 0.942 450 K CB -0.170 32.387 32.500 0.094 0.000 0.724 450 K HN 0.740 nan 8.250 nan 0.000 0.446 451 W N 1.037 122.327 121.300 -0.016 0.000 2.481 451 W HA 0.065 4.725 4.660 -0.000 0.000 0.293 451 W C 0.612 177.127 176.519 -0.006 0.000 1.201 451 W CA 0.503 57.842 57.345 -0.010 0.000 1.328 451 W CB 0.219 29.670 29.460 -0.015 0.000 1.112 451 W HN -0.261 nan 8.180 nan 0.000 0.546 452 S N 0.834 116.426 115.700 -0.181 0.000 2.438 452 S HA 0.305 4.775 4.470 -0.000 0.000 0.316 452 S C -1.612 172.870 174.600 -0.197 0.000 1.084 452 S CA -1.552 56.414 58.200 -0.389 0.000 1.107 452 S CB 1.352 64.434 63.200 -0.196 0.000 0.981 452 S HN -0.147 nan 8.310 nan 0.000 0.466 453 P HA -0.047 nan 4.420 nan 0.000 0.217 453 P C 0.925 178.152 177.300 -0.121 0.000 1.150 453 P CA 0.972 64.064 63.100 -0.013 0.000 0.832 453 P CB 0.196 31.986 31.700 0.152 0.000 0.787 454 E N -0.538 119.603 120.200 -0.099 0.000 2.058 454 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 454 E C 1.849 178.329 176.600 -0.200 0.000 0.997 454 E CA 0.925 57.191 56.400 -0.223 0.000 0.801 454 E CB -1.303 28.331 29.700 -0.110 0.000 0.746 454 E HN 0.095 nan 8.360 nan 0.000 0.450 455 L N 0.372 121.507 121.223 -0.148 0.000 2.093 455 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 455 L C 2.009 178.767 176.870 -0.187 0.000 1.085 455 L CA 1.973 56.733 54.840 -0.135 0.000 0.755 455 L CB -0.944 41.058 42.059 -0.096 0.000 0.904 455 L HN 0.116 nan 8.230 nan 0.000 0.435 456 A N -0.389 122.321 122.820 -0.184 0.000 1.908 456 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 456 A C 2.476 179.910 177.584 -0.250 0.000 1.181 456 A CA 1.910 53.849 52.037 -0.164 0.000 0.627 456 A CB -1.175 17.765 19.000 -0.100 0.000 0.818 456 A HN 0.561 nan 8.150 nan 0.000 0.445 457 A N -0.174 122.385 122.820 -0.434 0.000 1.908 457 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 457 A C 2.510 179.672 177.584 -0.703 0.000 1.181 457 A CA 2.268 53.904 52.037 -0.669 0.000 0.627 457 A CB -1.016 17.195 19.000 -1.315 0.000 0.818 457 A HN 1.077 nan 8.150 nan 0.000 0.445 458 A N -0.992 121.480 122.820 -0.579 0.000 1.873 458 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 458 A C 2.312 179.775 177.584 -0.203 0.000 1.186 458 A CA 1.622 53.401 52.037 -0.430 0.000 0.616 458 A CB -1.310 17.699 19.000 0.015 0.000 0.823 458 A HN 0.610 nan 8.150 nan 0.000 0.442 459 c N -0.754 117.761 118.600 -0.142 0.000 2.413 459 c HA -0.102 4.468 4.570 -0.000 0.000 0.276 459 c C 2.671 176.926 174.090 0.273 0.000 1.248 459 c CA 1.166 57.530 56.329 0.059 0.000 1.742 459 c CB -1.139 41.315 42.510 -0.093 0.000 2.017 459 c HN 0.630 nan 8.230 nan 0.000 0.481 460 E N 0.501 120.695 120.200 -0.010 0.000 2.051 460 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 460 E C 2.233 178.737 176.600 -0.161 0.000 0.991 460 E CA 1.296 57.659 56.400 -0.062 0.000 0.799 460 E CB -0.110 29.510 29.700 -0.133 0.000 0.748 460 E HN 0.488 nan 8.360 nan 0.000 0.449 461 V N -0.039 119.644 119.914 -0.384 0.000 2.427 461 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 461 V C 1.492 177.302 176.094 -0.472 0.000 1.051 461 V CA 1.225 63.171 62.300 -0.590 0.000 1.048 461 V CB -0.290 30.875 31.823 -1.097 0.000 0.666 461 V HN 0.395 nan 8.190 nan 0.000 0.456 462 W N -0.394 120.837 121.300 -0.114 0.000 2.991 462 W HA 0.340 5.000 4.660 -0.000 0.000 0.391 462 W C 1.838 178.208 176.519 -0.247 0.000 1.054 462 W CA -0.950 56.232 57.345 -0.272 0.000 1.856 462 W CB -0.321 28.771 29.460 -0.613 0.000 1.132 462 W HN 0.261 nan 8.180 nan 0.000 0.601 463 K N 1.237 121.650 120.400 0.022 0.000 2.059 463 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 463 K C 1.266 177.647 176.600 -0.366 0.000 1.050 463 K CA 1.713 57.805 56.287 -0.325 0.000 0.927 463 K CB 0.270 32.644 32.500 -0.209 0.000 0.714 463 K HN -0.110 nan 8.250 nan 0.000 0.447 464 E N 0.321 120.410 120.200 -0.185 0.000 2.479 464 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 464 E C -0.022 176.512 176.600 -0.109 0.000 1.049 464 E CA 0.152 56.458 56.400 -0.157 0.000 0.870 464 E CB 0.324 29.954 29.700 -0.116 0.000 0.944 464 E HN 0.250 nan 8.360 nan 0.000 0.492 465 I N 1.799 122.340 120.570 -0.049 0.000 2.312 465 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 465 I C 0.322 176.461 176.117 0.037 0.000 1.031 465 I CA -0.124 61.167 61.300 -0.015 0.000 1.293 465 I CB 0.273 38.330 38.000 0.094 0.000 1.403 465 I HN -0.276 nan 8.210 nan 0.000 0.484 466 K N 5.339 125.621 120.400 -0.196 0.000 2.477 466 K HA 0.611 4.931 4.320 -0.000 0.000 0.255 466 K C -1.472 174.892 176.600 -0.392 0.000 0.952 466 K CA -0.548 55.675 56.287 -0.106 0.000 0.826 466 K CB 2.590 35.060 32.500 -0.051 0.000 1.331 466 K HN 0.182 nan 8.250 nan 0.000 0.437 467 F N 1.659 121.704 119.950 0.159 0.000 2.434 467 F HA 0.316 4.843 4.527 -0.000 0.000 0.367 467 F C -0.439 175.433 175.800 0.122 0.000 1.093 467 F CA -0.527 57.586 58.000 0.188 0.000 1.085 467 F CB 1.468 40.609 39.000 0.235 0.000 1.322 467 F HN 0.267 nan 8.300 nan 0.000 0.452 468 E N 3.705 123.888 120.200 -0.027 0.000 2.255 468 E HA 0.550 4.900 4.350 -0.000 0.000 0.256 468 E C -1.325 175.062 176.600 -0.354 0.000 0.887 468 E CA -0.473 55.876 56.400 -0.085 0.000 0.782 468 E CB 1.802 31.439 29.700 -0.103 0.000 1.214 468 E HN 0.323 nan 8.360 nan 0.000 0.417 469 F N 0.445 120.440 119.950 0.076 0.000 2.626 469 F HA 0.189 4.716 4.527 -0.000 0.000 0.311 469 F C 0.016 175.846 175.800 0.050 0.000 1.088 469 F CA -1.185 56.852 58.000 0.062 0.000 0.949 469 F CB 1.498 40.542 39.000 0.073 0.000 1.322 469 F HN 0.253 nan 8.300 nan 0.000 0.461 470 D N 1.035 121.580 120.400 0.242 0.000 2.487 470 D HA 0.103 4.743 4.640 -0.000 0.000 0.243 470 D C -0.384 176.000 176.300 0.141 0.000 1.154 470 D CA 0.511 54.600 54.000 0.149 0.000 0.876 470 D CB 0.742 41.611 40.800 0.117 0.000 1.161 470 D HN 0.414 nan 8.370 nan 0.000 0.478 471 T N 5.905 120.524 114.554 0.109 0.000 2.814 471 T HA 0.082 4.432 4.350 -0.000 0.000 0.297 471 T C 1.476 176.224 174.700 0.079 0.000 0.956 471 T CA -0.720 61.437 62.100 0.095 0.000 1.123 471 T CB 0.696 69.617 68.868 0.088 0.000 0.902 471 T HN 0.303 nan 8.240 nan 0.000 0.528 472 I N 1.882 122.494 120.570 0.069 0.000 2.296 472 I HA 0.004 4.174 4.170 -0.000 0.000 0.242 472 I C 1.483 177.647 176.117 0.078 0.000 1.087 472 I CA 0.951 62.288 61.300 0.062 0.000 1.393 472 I CB -0.747 37.277 38.000 0.041 0.000 1.093 472 I HN 0.573 nan 8.210 nan 0.000 0.421 473 D N 2.714 123.168 120.400 0.090 0.000 2.600 473 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 473 D C 0.125 176.517 176.300 0.153 0.000 1.119 473 D CA 0.167 54.246 54.000 0.131 0.000 1.051 473 D CB -0.275 40.606 40.800 0.136 0.000 1.106 473 D HN 0.076 nan 8.370 nan 0.000 0.491 474 K N 1.396 121.869 120.400 0.121 0.000 2.118 474 K HA 0.333 4.653 4.320 -0.000 0.000 0.264 474 K C 0.622 177.288 176.600 0.110 0.000 1.000 474 K CA -0.818 55.532 56.287 0.104 0.000 0.929 474 K CB 1.365 33.909 32.500 0.074 0.000 1.021 474 K HN 0.267 nan 8.250 nan 0.000 0.463 475 L N 0.000 121.275 121.223 0.086 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 475 L CA 0.000 54.882 54.840 0.069 0.000 0.813 475 L CB 0.000 42.076 42.059 0.029 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502